From fb4e143eecaa7f90e022fb5937f09449e737e78a Mon Sep 17 00:00:00 2001 From: alexandermath Date: Wed, 20 Sep 2023 15:27:17 +0000 Subject: [PATCH 01/27] Initial refactor on grad.py --- pyscf_ipu/electron_repulsion/grad/grad.py | 583 ++++++++++++++++++++++ 1 file changed, 583 insertions(+) create mode 100644 pyscf_ipu/electron_repulsion/grad/grad.py diff --git a/pyscf_ipu/electron_repulsion/grad/grad.py b/pyscf_ipu/electron_repulsion/grad/grad.py new file mode 100644 index 0000000..d0097c7 --- /dev/null +++ b/pyscf_ipu/electron_repulsion/grad/grad.py @@ -0,0 +1,583 @@ +import pyscf +import numpy as np +from pyscf.gto import moleintor +import ctypes + +mol = pyscf.gto.Mole(atom="C 0 0 0; C 0 0 1;", basis="sto3g") +mol.build() + +class _cintoptHandler(ctypes.c_void_p): + def __del__(self): + try: + if self.intor[:3] == 'ECP': + libcgto.ECPdel_optimizer(ctypes.byref(self)) + else: + libcgto.CINTdel_optimizer(ctypes.byref(self)) + except AttributeError: + pass +def make_cintopt(atm, bas, env, intor): + intor = intor.replace('_sph','').replace('_cart','').replace('_spinor','') + c_atm = numpy.asarray(atm, dtype=numpy.int32, order='C') + c_bas = numpy.asarray(bas, dtype=numpy.int32, order='C') + c_env = numpy.asarray(env, dtype=numpy.double, order='C') + natm = c_atm.shape[0] + nbas = c_bas.shape[0] + cintopt = ctypes.cast(lib.c_null_ptr(), _cintoptHandler) + cintopt.intor = intor + + # TODO: call specific ECP optimizers for each intor. + if intor[:3] == 'ECP': + AS_ECPBAS_OFFSET = 18 # from gto/mole.py + if env[AS_ECPBAS_OFFSET] == 0: + raise RuntimeError('ecpbas or env is not properly initialized') + foptinit = libcgto.ECPscalar_optimizer + else: + foptinit = getattr(libcgto, intor+'_optimizer') + foptinit(ctypes.byref(cintopt), + c_atm.ctypes.data_as(ctypes.c_void_p), ctypes.c_int(natm), + c_bas.ctypes.data_as(ctypes.c_void_p), ctypes.c_int(nbas), + c_env.ctypes.data_as(ctypes.c_void_p)) + return cintopt + + +def make_loc(bas, key): + if 'cart' in key: + l = bas[:,ANG_OF] + dims = (l+1)*(l+2)//2 * bas[:,NCTR_OF] + elif 'sph' in key: + dims = (bas[:,ANG_OF]*2+1) * bas[:,NCTR_OF] + else: # spinor + l = bas[:,ANG_OF] + k = bas[:,KAPPA_OF] + dims = (l*4+2) * bas[:,NCTR_OF] + dims[k<0] = (l[k<0] * 2 + 2) * bas[k<0,NCTR_OF] + dims[k>0] = (l[k>0] * 2 ) * bas[k>0,NCTR_OF] + + ao_loc = numpy.empty(len(dims)+1, dtype=numpy.int32) + ao_loc[0] = 0 + dims.cumsum(dtype=numpy.int32, out=ao_loc[1:]) + return ao_loc + + +def getints4c(intor_name, atm, bas, env, shls_slice=None, comp=1, + aosym='s1', ao_loc=None, cintopt=None, out=None): + aosym = _stand_sym_code(aosym) + atm = numpy.asarray(atm, dtype=numpy.int32, order='C') + bas = numpy.asarray(bas, dtype=numpy.int32, order='C') + env = numpy.asarray(env, dtype=numpy.double, order='C') + c_atm = atm.ctypes.data_as(ctypes.c_void_p) + c_bas = bas.ctypes.data_as(ctypes.c_void_p) + c_env = env.ctypes.data_as(ctypes.c_void_p) + natm = atm.shape[0] + nbas = bas.shape[0] + ao_loc = make_loc(bas, intor_name) + + if '_spinor' in intor_name: + assert (aosym == 's1') + + if aosym == 's8': + assert (shls_slice is None) + from pyscf.scf import _vhf + nao = ao_loc[-1] + nao_pair = nao*(nao+1)//2 + out = numpy.ndarray((nao_pair*(nao_pair+1)//2), buffer=out) + if nao_pair == 0: + return out + + if cintopt is None: + cintopt = make_cintopt(atm, bas, env, intor_name) + drv = _vhf.libcvhf.GTO2e_cart_or_sph + drv(getattr(libcgto, intor_name), cintopt, + out.ctypes.data_as(ctypes.c_void_p), + ao_loc.ctypes.data_as(ctypes.c_void_p), + c_atm, ctypes.c_int(natm), c_bas, ctypes.c_int(nbas), c_env) + return out + + else: + if shls_slice is None: + shls_slice = (0, nbas, 0, nbas, 0, nbas, 0, nbas) + elif len(shls_slice) == 4: + shls_slice = shls_slice + (0, nbas, 0, nbas) + else: + assert (shls_slice[1] <= nbas and shls_slice[3] <= nbas and + shls_slice[5] <= nbas and shls_slice[7] <= nbas) + i0, i1, j0, j1, k0, k1, l0, l1 = shls_slice + naoi = ao_loc[i1] - ao_loc[i0] + naoj = ao_loc[j1] - ao_loc[j0] + naok = ao_loc[k1] - ao_loc[k0] + naol = ao_loc[l1] - ao_loc[l0] + if aosym in ('s4', 's2ij'): + nij = [naoi * (naoi + 1) // 2] + assert (numpy.all(ao_loc[i0:i1]-ao_loc[i0] == ao_loc[j0:j1]-ao_loc[j0])) + else: + nij = [naoi, naoj] + if aosym in ('s4', 's2kl'): + nkl = [naok * (naok + 1) // 2] + assert (numpy.all(ao_loc[k0:k1]-ao_loc[k0] == ao_loc[l0:l1]-ao_loc[l0])) + else: + nkl = [naok, naol] + shape = [comp] + nij + nkl + + fill = getattr(libcgto, 'GTOnr2e_fill_'+aosym) + out = numpy.ndarray(shape, buffer=out) + + if out.size > 0: + if cintopt is None: + cintopt = make_cintopt(atm, bas, env, intor_name) + prescreen = lib.c_null_ptr() + print(intor_name) + libcgto.GTOnr2e_fill_drv(libcgto.int2e_ip1_sph, libcgto.GTOnr2e_fill_s1, prescreen, + out.ctypes.data_as(ctypes.c_void_p), ctypes.c_int(comp), + (ctypes.c_int*8)(*shls_slice), + ao_loc.ctypes.data_as(ctypes.c_void_p), cintopt, + c_atm, ctypes.c_int(natm), c_bas, ctypes.c_int(nbas), c_env) + + if comp == 1: + out = out[0] + return out + +import warnings +import ctypes +import numpy +from pyscf import lib + +libcgto = lib.load_library('libcgto') + +ANG_OF = 1 +NPRIM_OF = 2 +NCTR_OF = 3 +KAPPA_OF = 4 +PTR_EXP = 5 +PTR_COEFF = 6 +BAS_SLOTS = 8 +NGRIDS = 11 +PTR_GRIDS = 12 + + + +def getints(intor_name, atm, bas, env, shls_slice=None, comp=None, hermi=0, + aosym='s1', ao_loc=None, cintopt=None, out=None): + r'''1e and 2e integral generator. + + Args: + intor_name : str + + ================================ ============= + Function Expression + ================================ ============= + "int1e_ovlp" ( \| \) + "int1e_nuc" ( \| nuc \| \) + "int1e_kin" (.5 \| p dot p\) + "int1e_ia01p" (#C(0 1) \| nabla-rinv \| cross p\) + "int1e_giao_irjxp" (#C(0 1) \| r cross p\) + "int1e_cg_irxp" (#C(0 1) \| rc cross p\) + "int1e_giao_a11part" (-.5 \| nabla-rinv \| r\) + "int1e_cg_a11part" (-.5 \| nabla-rinv \| rc\) + "int1e_a01gp" (g \| nabla-rinv cross p \|\) + "int1e_igkin" (#C(0 .5) g \| p dot p\) + "int1e_igovlp" (#C(0 1) g \|\) + "int1e_ignuc" (#C(0 1) g \| nuc \|\) + "int1e_z" ( \| zc \| \) + "int1e_zz" ( \| zc zc \| \) + "int1e_r" ( \| rc \| \) + "int1e_r2" ( \| rc dot rc \| \) + "int1e_rr" ( \| rc rc \| \) + "int1e_rrr" ( \| rc rc rc \| \) + "int1e_rrrr" ( \| rc rc rc rc \| \) + "int1e_pnucp" (p* \| nuc dot p \| \) + "int1e_prinvxp" (p* \| rinv cross p \| \) + "int1e_ipovlp" (nabla \|\) + "int1e_ipkin" (.5 nabla \| p dot p\) + "int1e_ipnuc" (nabla \| nuc \|\) + "int1e_iprinv" (nabla \| rinv \|\) + "int1e_rinv" (\| rinv \|\) + "int1e_pnucxp" (p* \| nuc cross p \| \) + "int1e_irp" ( \| rc nabla \| \) + "int1e_irrp" ( \| rc rc nabla \| \) + "int1e_irpr" ( \| rc nabla rc \| \) + "int1e_ggovlp" ( \| g g \| \) + "int1e_ggkin" (.5 \| g g p dot p \| \) + "int1e_ggnuc" ( \| g g nuc \| \) + "int1e_grjxp" ( \| g r cross p \| \) + "ECPscalar" AREP ECP integrals, similar to int1e_nuc + "ECPscalar_ipnuc" (nabla i | ECP | ), similar to int1e_ipnuc + "ECPscalar_iprinv" similar to int1e_iprinv for a specific atom + "ECPscalar_ignuc" similar to int1e_ignuc + "ECPscalar_iprinvip" similar to int1e_iprinvip + "ECPso" < | Spin-orbit ECP | > + "int1e_ovlp_spinor" ( \| \) + "int1e_nuc_spinor" ( \| nuc \|\) + "int1e_srsr_spinor" (sigma dot r \| sigma dot r\) + "int1e_sr_spinor" (sigma dot r \|\) + "int1e_srsp_spinor" (sigma dot r \| sigma dot p\) + "int1e_spsp_spinor" (sigma dot p \| sigma dot p\) + "int1e_sp_spinor" (sigma dot p \|\) + "int1e_spnucsp_spinor" (sigma dot p \| nuc \| sigma dot p\) + "int1e_srnucsr_spinor" (sigma dot r \| nuc \| sigma dot r\) + "int1e_govlp_spinor" (g \|\) + "int1e_gnuc_spinor" (g \| nuc \|\) + "int1e_cg_sa10sa01_spinor" (.5 sigma cross rc \| sigma cross nabla-rinv \|\) + "int1e_cg_sa10sp_spinor" (.5 rc cross sigma \| sigma dot p\) + "int1e_cg_sa10nucsp_spinor" (.5 rc cross sigma \| nuc \| sigma dot p\) + "int1e_giao_sa10sa01_spinor" (.5 sigma cross r \| sigma cross nabla-rinv \|\) + "int1e_giao_sa10sp_spinor" (.5 r cross sigma \| sigma dot p\) + "int1e_giao_sa10nucsp_spinor" (.5 r cross sigma \| nuc \| sigma dot p\) + "int1e_sa01sp_spinor" (\| nabla-rinv cross sigma \| sigma dot p\) + "int1e_spgsp_spinor" (g sigma dot p \| sigma dot p\) + "int1e_spgnucsp_spinor" (g sigma dot p \| nuc \| sigma dot p\) + "int1e_spgsa01_spinor" (g sigma dot p \| nabla-rinv cross sigma \|\) + "int1e_spspsp_spinor" (sigma dot p \| sigma dot p sigma dot p\) + "int1e_spnuc_spinor" (sigma dot p \| nuc \|\) + "int1e_ipovlp_spinor" (nabla \|\) + "int1e_ipkin_spinor" (.5 nabla \| p dot p\) + "int1e_ipnuc_spinor" (nabla \| nuc \|\) + "int1e_iprinv_spinor" (nabla \| rinv \|\) + "int1e_ipspnucsp_spinor" (nabla sigma dot p \| nuc \| sigma dot p\) + "int1e_ipsprinvsp_spinor" (nabla sigma dot p \| rinv \| sigma dot p\) + "int1e_grids" ( \| 1/r_grids \| \) + "int1e_grids_spinor" ( \| 1/r_grids \| \) + "int1e_grids_ip" (nabla \| 1/r_grids \| \) + "int1e_grids_ip_spinor" (nabla \| 1/r_grids \| \) + "int1e_grids_spvsp_spinor" (sigma dot p \| 1/r_grids \| sigma dot p\) + "int2e" ( \, \| \, \) + "int2e_ig1" (#C(0 1) g \, \| \, \) + "int2e_gg1" (g g \, \| \, \) + "int2e_g1g2" (g \, \| g \, \) + "int2e_p1vxp1" ( p* \, cross p \| \, \) ; SSO + "int2e_spinor" (, \| \, \) + "int2e_spsp1_spinor" (sigma dot p \, sigma dot p \| \, \) + "int2e_spsp1spsp2_spinor" (sigma dot p \, sigma dot p \| sigma dot p \, sigma dot p \) + "int2e_srsr1_spinor" (sigma dot r \, sigma dot r \| \,\) + "int2e_srsr1srsr2_spinor" (sigma dot r \, sigma dot r \| sigma dot r \, sigma dot r\) + "int2e_cg_sa10sp1_spinor" (.5 rc cross sigma \, sigma dot p \| \,\) + "int2e_cg_sa10sp1spsp2_spinor" (.5 rc cross sigma \, sigma dot p \| sigma dot p \, sigma dot p \) + "int2e_giao_sa10sp1_spinor" (.5 r cross sigma \, sigma dot p \| \,\) + "int2e_giao_sa10sp1spsp2_spinor" (.5 r cross sigma \, sigma dot p \| sigma dot p \, sigma dot p \) + "int2e_g1_spinor" (g \, \| \,\) + "int2e_spgsp1_spinor" (g sigma dot p \, sigma dot p \| \,\) + "int2e_g1spsp2_spinor" (g \, \| sigma dot p \, sigma dot p\) + "int2e_spgsp1spsp2_spinor" (g sigma dot p \, sigma dot p \| sigma dot p \, sigma dot p\) + "int2e_spv1_spinor" (sigma dot p \, \| \,\) + "int2e_vsp1_spinor" (\, sigma dot p \| \,\) + "int2e_spsp2_spinor" (\, \| sigma dot p \, sigma dot p\) + "int2e_spv1spv2_spinor" (sigma dot p \, \| sigma dot p \,\) + "int2e_vsp1spv2_spinor" (\, sigma dot p \| sigma dot p \,\) + "int2e_spv1vsp2_spinor" (sigma dot p \, \| \, sigma dot p\) + "int2e_vsp1vsp2_spinor" (\, sigma dot p \| \, sigma dot p\) + "int2e_spv1spsp2_spinor" (sigma dot p \, \| sigma dot p \, sigma dot p\) + "int2e_vsp1spsp2_spinor" (\, sigma dot p \| sigma dot p \, sigma dot p\) + "int2e_ig1" (#C(0 1) g \, \| \, \) + "int2e_ip1" (nabla \, \| \,\) + "int2e_ip1_spinor" (nabla \, \| \,\) + "int2e_ipspsp1_spinor" (nabla sigma dot p \, sigma dot p \| \,\) + "int2e_ip1spsp2_spinor" (nabla \, \| sigma dot p \, sigma dot p\) + "int2e_ipspsp1spsp2_spinor" (nabla sigma dot p \, sigma dot p \| sigma dot p \, sigma dot p\) + "int2e_ipsrsr1_spinor" (nabla sigma dot r \, sigma dot r \| \,\) + "int2e_ip1srsr2_spinor" (nabla \, \| sigma dot r \, sigma dot r\) + "int2e_ipsrsr1srsr2_spinor" (nabla sigma dot r \, sigma dot r \| sigma dot r \, sigma dot r\) + "int2e_ip1" (nabla \, \| \,\) + "int2e_ssp1ssp2_spinor" ( \, sigma dot p \| gaunt \| \, sigma dot p\) + "int2e_cg_ssa10ssp2_spinor" (rc cross sigma \, \| gaunt \| \, sigma dot p\) + "int2e_giao_ssa10ssp2_spinor" (r cross sigma \, \| gaunt \| \, sigma dot p\) + "int2e_gssp1ssp2_spinor" (g \, sigma dot p \| gaunt \| \, sigma dot p\) + "int2e_ipip1" ( nabla nabla \, \| \, \) + "int2e_ipvip1" ( nabla \, nabla \| \, \) + "int2e_ip1ip2" ( nabla \, \| nabla \, \) + "int3c2e_ip1" (nabla \, \| \) + "int3c2e_ip2" ( \, \| nabla\) + "int2c2e_ip1" (nabla \| r12 \| \) + "int3c2e_spinor" (nabla \, \| \) + "int3c2e_spsp1_spinor" (nabla \, \| \) + "int3c2e_ip1_spinor" (nabla \, \| \) + "int3c2e_ip2_spinor" ( \, \| nabla\) + "int3c2e_ipspsp1_spinor" (nabla sigma dot p \, sigma dot p \| \) + "int3c2e_spsp1ip2_spinor" (sigma dot p \, sigma dot p \| nabla \) + "ECPscalar_spinor" AREP ECP integrals, similar to int1e_nuc + "ECPscalar_ipnuc_spinor" (nabla i | ECP | ), similar to int1e_ipnuc + "ECPscalar_iprinv_spinor" similar to int1e_iprinv for a specific atom + "ECPscalar_ignuc_spinor" similar to int1e_ignuc + "ECPscalar_iprinvip_spinor" similar to int1e_iprinvip + "ECPso_spinor" < | sigam dot Spin-orbit ECP | > + ================================ ============= + + atm : int32 ndarray + libcint integral function argument + bas : int32 ndarray + libcint integral function argument + env : float64 ndarray + libcint integral function argument + + Kwargs: + shls_slice : 8-element list + (ish_start, ish_end, jsh_start, jsh_end, ksh_start, ksh_end, lsh_start, lsh_end) + comp : int + Components of the integrals, e.g. int1e_ipovlp has 3 components. + hermi : int (1e integral only) + Symmetry of the 1e integrals + + | 0 : no symmetry assumed (default) + | 1 : hermitian + | 2 : anti-hermitian + + aosym : str (2e integral only) + Symmetry of the 2e integrals + + | 4 or '4' or 's4': 4-fold symmetry (default) + | '2ij' or 's2ij' : symmetry between i, j in (ij|kl) + | '2kl' or 's2kl' : symmetry between k, l in (ij|kl) + | 1 or '1' or 's1': no symmetry + + out : ndarray (2e integral only) + array to store the 2e AO integrals + + Returns: + ndarray of 1-electron integrals, can be either 2-dim or 3-dim, depending on comp + + Examples: + + >>> mol.build(atom='H 0 0 0; H 0 0 1.1', basis='sto-3g') + >>> gto.getints('int1e_ipnuc_sph', mol._atm, mol._bas, mol._env, comp=3) # + [[[ 0. 0. ] + [ 0. 0. ]] + [[ 0. 0. ] + [ 0. 0. ]] + [[ 0.10289944 0.48176097] + [-0.48176097 -0.10289944]]] + ''' + intor_name, comp = _get_intor_and_comp(intor_name, comp) + if any(bas[:,ANG_OF] > 12): + raise NotImplementedError('cint library does not support high angular (l>12) GTOs') + + return getints4c(intor_name, atm, bas, env, shls_slice, comp, + aosym, ao_loc, cintopt, out) + + +_INTOR_FUNCTIONS = { + # Functiona name : (comp-for-scalar, comp-for-spinor) + 'int1e_ovlp' : (1, 1), + 'int1e_nuc' : (1, 1), + 'int1e_kin' : (1, 1), + 'int1e_ia01p' : (3, 3), + 'int1e_giao_irjxp' : (3, 3), + 'int1e_cg_irxp' : (3, 3), + 'int1e_giao_a11part' : (9, 9), + 'int1e_cg_a11part' : (9, 9), + 'int1e_a01gp' : (9, 9), + 'int1e_igkin' : (3, 3), + 'int1e_igovlp' : (3, 3), + 'int1e_ignuc' : (3, 3), + 'int1e_pnucp' : (1, 1), + 'int1e_z' : (1, 1), + 'int1e_zz' : (1, 1), + 'int1e_r' : (3, 3), + 'int1e_r2' : (1, 1), + 'int1e_r4' : (1, 1), + 'int1e_rr' : (9, 9), + 'int1e_rrr' : (27, 27), + 'int1e_rrrr' : (81, 81), + 'int1e_z_origj' : (1, 1), + 'int1e_zz_origj' : (1, 1), + 'int1e_r_origj' : (3, 3), + 'int1e_rr_origj' : (9, 9), + 'int1e_r2_origj' : (1, 1), + 'int1e_r4_origj' : (1, 1), + 'int1e_p4' : (1, 1), + 'int1e_prinvp' : (1, 1), + 'int1e_prinvxp' : (3, 3), + 'int1e_pnucxp' : (3, 3), + 'int1e_irp' : (9, 9), + 'int1e_irrp' : (27, 27), + 'int1e_irpr' : (27, 27), + 'int1e_ggovlp' : (9, 9), + 'int1e_ggkin' : (9, 9), + 'int1e_ggnuc' : (9, 9), + 'int1e_grjxp' : (9, 9), + 'int2e' : (1, 1), + 'int2e_ig1' : (3, 3), + 'int2e_gg1' : (9, 9), + 'int2e_g1g2' : (9, 9), + 'int2e_ip1v_rc1' : (9, 9), + 'int2e_ip1v_r1' : (9, 9), + 'int2e_ipvg1_xp1' : (9, 9), + 'int2e_ipvg2_xp1' : (9, 9), + 'int2e_p1vxp1' : (3, 3), + 'int1e_inuc_rcxp' : (3, 3), + 'int1e_inuc_rxp' : (3, 3), + 'int1e_sigma' : (12,3), + 'int1e_spsigmasp' : (12,3), + 'int1e_srsr' : (4, 1), + 'int1e_sr' : (4, 1), + 'int1e_srsp' : (4, 1), + 'int1e_spsp' : (4, 1), + 'int1e_sp' : (4, 1), + 'int1e_spnucsp' : (4, 1), + 'int1e_sprinvsp' : (4, 1), + 'int1e_srnucsr' : (4, 1), + 'int1e_sprsp' : (12,3), + 'int1e_govlp' : (3, 3), + 'int1e_gnuc' : (3, 3), + 'int1e_cg_sa10sa01' : (36,9), + 'int1e_cg_sa10sp' : (12,3), + 'int1e_cg_sa10nucsp' : (12,3), + 'int1e_giao_sa10sa01' : (36,9), + 'int1e_giao_sa10sp' : (12,3), + 'int1e_giao_sa10nucsp' : (12,3), + 'int1e_sa01sp' : (12,3), + 'int1e_spgsp' : (12,3), + 'int1e_spgnucsp' : (12,3), + 'int1e_spgsa01' : (36,9), + 'int2e_spsp1' : (4, 1), + 'int2e_spsp1spsp2' : (16,1), + 'int2e_srsr1' : (4, 1), + 'int2e_srsr1srsr2' : (16,1), + 'int2e_cg_sa10sp1' : (12,3), + 'int2e_cg_sa10sp1spsp2' : (48,3), + 'int2e_giao_sa10sp1' : (12,3), + 'int2e_giao_sa10sp1spsp2' : (48,3), + 'int2e_g1' : (12,3), + 'int2e_spgsp1' : (12,3), + 'int2e_g1spsp2' : (12,3), + 'int2e_spgsp1spsp2' : (48,3), + 'int2e_pp1' : (1, 1), + 'int2e_pp2' : (1, 1), + 'int2e_pp1pp2' : (1, 1), + 'int1e_spspsp' : (4, 1), + 'int1e_spnuc' : (4, 1), + 'int2e_spv1' : (4, 1), + 'int2e_vsp1' : (4, 1), + 'int2e_spsp2' : (4, 1), + 'int2e_spv1spv2' : (16,1), + 'int2e_vsp1spv2' : (16,1), + 'int2e_spv1vsp2' : (16,1), + 'int2e_vsp1vsp2' : (16,1), + 'int2e_spv1spsp2' : (16,1), + 'int2e_vsp1spsp2' : (16,1), + 'int1e_ipovlp' : (3, 3), + 'int1e_ipkin' : (3, 3), + 'int1e_ipnuc' : (3, 3), + 'int1e_iprinv' : (3, 3), + 'int1e_rinv' : (1, 1), + 'int1e_ipspnucsp' : (12,3), + 'int1e_ipsprinvsp' : (12,3), + 'int1e_ippnucp' : (3, 3), + 'int1e_ipprinvp' : (3, 3), + 'int2e_ip1' : (3, 3), + 'int2e_ip2' : (3, 3), + 'int2e_ipspsp1' : (12,3), + 'int2e_ip1spsp2' : (12,3), + 'int2e_ipspsp1spsp2' : (48,3), + 'int2e_ipsrsr1' : (12,3), + 'int2e_ip1srsr2' : (12,3), + 'int2e_ipsrsr1srsr2' : (48,3), + 'int2e_ssp1ssp2' : (16,1), + 'int2e_ssp1sps2' : (16,1), + 'int2e_sps1ssp2' : (16,1), + 'int2e_sps1sps2' : (16,1), + 'int2e_cg_ssa10ssp2' : (48,3), + 'int2e_giao_ssa10ssp2' : (18,3), + 'int2e_gssp1ssp2' : (18,3), + 'int2e_gauge_r1_ssp1ssp2' : (None, 1), + 'int2e_gauge_r1_ssp1sps2' : (None, 1), + 'int2e_gauge_r1_sps1ssp2' : (None, 1), + 'int2e_gauge_r1_sps1sps2' : (None, 1), + 'int2e_gauge_r2_ssp1ssp2' : (None, 1), + 'int2e_gauge_r2_ssp1sps2' : (None, 1), + 'int2e_gauge_r2_sps1ssp2' : (None, 1), + 'int2e_gauge_r2_sps1sps2' : (None, 1), + 'int1e_ipipovlp' : (9, 9), + 'int1e_ipovlpip' : (9, 9), + 'int1e_ipipkin' : (9, 9), + 'int1e_ipkinip' : (9, 9), + 'int1e_ipipnuc' : (9, 9), + 'int1e_ipnucip' : (9, 9), + 'int1e_ipiprinv' : (9, 9), + 'int1e_iprinvip' : (9, 9), + 'int2e_ipip1' : (9, 9), + 'int2e_ipvip1' : (9, 9), + 'int2e_ip1ip2' : (9, 9), + 'int1e_ipippnucp' : (9, 9), + 'int1e_ippnucpip' : (9, 9), + 'int1e_ipipprinvp' : (9, 9), + 'int1e_ipprinvpip' : (9, 9), + 'int1e_ipipspnucsp' : (36,9), + 'int1e_ipspnucspip' : (36,9), + 'int1e_ipipsprinvsp' : (36,9), + 'int1e_ipsprinvspip' : (36,9), + 'int3c2e' : (1, 1), + 'int3c2e_ip1' : (3, 3), + 'int3c2e_ip2' : (3, 3), + 'int3c2e_pvp1' : (1, 1), + 'int3c2e_pvxp1' : (3, 3), + 'int2c2e_ip1' : (3, 3), + 'int2c2e_ip2' : (3, 3), + 'int3c2e_ig1' : (3, 3), + 'int3c2e_spsp1' : (4, 1), + 'int3c2e_ipspsp1' : (12,3), + 'int3c2e_spsp1ip2' : (12,3), + 'int3c2e_ipip1' : (9, 9), + 'int3c2e_ipip2' : (9, 9), + 'int3c2e_ipvip1' : (9, 9), + 'int3c2e_ip1ip2' : (9, 9), + 'int2c2e_ip1ip2' : (9, 9), + 'int2c2e_ipip1' : (9, 9), + 'int3c1e' : (1, 1), + 'int3c1e_p2' : (1, 1), + 'int3c1e_iprinv' : (3, 3), + 'int2c2e' : (1, 1), + 'int2e_yp' : (1, 1), + 'int2e_stg' : (1, 1), + 'int2e_coulerf' : (1, 1), + "int1e_grids" : (1, 1), + "int1e_grids_ip" : (3, 3), + "int1e_grids_spvsp" : (4, 1), + 'ECPscalar' : (1, None), + 'ECPscalar_ipnuc' : (3, None), + 'ECPscalar_iprinv' : (3, None), + 'ECPscalar_ignuc' : (3, None), + 'ECPscalar_iprinvip' : (9, None), + 'ECPso' : (3, 1), +} + + + +def _stand_sym_code(sym): + if isinstance(sym, int): + return 's%d' % sym + elif sym[0] in 'sS': + return sym.lower() + else: + return 's' + sym.lower() + +def ascint3(intor_name): + '''convert cint2 function name to cint3 function name''' + if intor_name.startswith('cint'): + intor_name = intor_name[1:] + if not intor_name.endswith(('_sph', '_cart', '_spinor', '_ssc')): + intor_name = intor_name + '_spinor' + return intor_name + + + +def _get_intor_and_comp(intor_name, comp=None): + intor_name = ascint3(intor_name) + if comp is None: + try: + if '_spinor' in intor_name: + fname = intor_name.replace('_spinor', '') + comp = _INTOR_FUNCTIONS[fname][1] + else: + fname = intor_name.replace('_sph', '').replace('_cart', '') + comp = _INTOR_FUNCTIONS[fname][0] + except KeyError: + warnings.warn('Function %s not found. Set its comp to 1' % intor_name) + comp = 1 + return intor_name, comp + +truth = mol.intor("int2e_ip1") +us = getints("int2e_ip1_sph", mol._atm, mol._bas, mol._env, None, None, 0, "s1", None) + + +print(np.max(np.abs(truth-us))) +assert np.allclose(truth, us ) +print("PASSED") + From cb8306e0bacaee334b120bebb225a1ce9402e6cc Mon Sep 17 00:00:00 2001 From: alexandermath Date: Wed, 20 Sep 2023 15:44:08 +0000 Subject: [PATCH 02/27] simplified python grad code calling libcint. --- pyscf_ipu/electron_repulsion/grad/grad.py | 584 ++-------------------- 1 file changed, 36 insertions(+), 548 deletions(-) diff --git a/pyscf_ipu/electron_repulsion/grad/grad.py b/pyscf_ipu/electron_repulsion/grad/grad.py index d0097c7..baa1f2c 100644 --- a/pyscf_ipu/electron_repulsion/grad/grad.py +++ b/pyscf_ipu/electron_repulsion/grad/grad.py @@ -1,43 +1,20 @@ import pyscf import numpy as np -from pyscf.gto import moleintor import ctypes +import ctypes +import numpy +from pyscf import lib +libcgto = lib.load_library('libcgto') -mol = pyscf.gto.Mole(atom="C 0 0 0; C 0 0 1;", basis="sto3g") -mol.build() - -class _cintoptHandler(ctypes.c_void_p): - def __del__(self): - try: - if self.intor[:3] == 'ECP': - libcgto.ECPdel_optimizer(ctypes.byref(self)) - else: - libcgto.CINTdel_optimizer(ctypes.byref(self)) - except AttributeError: - pass -def make_cintopt(atm, bas, env, intor): - intor = intor.replace('_sph','').replace('_cart','').replace('_spinor','') - c_atm = numpy.asarray(atm, dtype=numpy.int32, order='C') - c_bas = numpy.asarray(bas, dtype=numpy.int32, order='C') - c_env = numpy.asarray(env, dtype=numpy.double, order='C') - natm = c_atm.shape[0] - nbas = c_bas.shape[0] - cintopt = ctypes.cast(lib.c_null_ptr(), _cintoptHandler) - cintopt.intor = intor - - # TODO: call specific ECP optimizers for each intor. - if intor[:3] == 'ECP': - AS_ECPBAS_OFFSET = 18 # from gto/mole.py - if env[AS_ECPBAS_OFFSET] == 0: - raise RuntimeError('ecpbas or env is not properly initialized') - foptinit = libcgto.ECPscalar_optimizer - else: - foptinit = getattr(libcgto, intor+'_optimizer') - foptinit(ctypes.byref(cintopt), - c_atm.ctypes.data_as(ctypes.c_void_p), ctypes.c_int(natm), - c_bas.ctypes.data_as(ctypes.c_void_p), ctypes.c_int(nbas), - c_env.ctypes.data_as(ctypes.c_void_p)) - return cintopt +ANG_OF = 1 +NPRIM_OF = 2 +NCTR_OF = 3 +KAPPA_OF = 4 +PTR_EXP = 5 +PTR_COEFF = 6 +BAS_SLOTS = 8 +NGRIDS = 11 +PTR_GRIDS = 12 def make_loc(bas, key): @@ -58,524 +35,35 @@ def make_loc(bas, key): dims.cumsum(dtype=numpy.int32, out=ao_loc[1:]) return ao_loc - -def getints4c(intor_name, atm, bas, env, shls_slice=None, comp=1, +def getints4c(intor_name, atm, bas, env, N, shls_slice=None, comp=1, aosym='s1', ao_loc=None, cintopt=None, out=None): - aosym = _stand_sym_code(aosym) - atm = numpy.asarray(atm, dtype=numpy.int32, order='C') - bas = numpy.asarray(bas, dtype=numpy.int32, order='C') - env = numpy.asarray(env, dtype=numpy.double, order='C') - c_atm = atm.ctypes.data_as(ctypes.c_void_p) - c_bas = bas.ctypes.data_as(ctypes.c_void_p) - c_env = env.ctypes.data_as(ctypes.c_void_p) - natm = atm.shape[0] - nbas = bas.shape[0] ao_loc = make_loc(bas, intor_name) - if '_spinor' in intor_name: - assert (aosym == 's1') - - if aosym == 's8': - assert (shls_slice is None) - from pyscf.scf import _vhf - nao = ao_loc[-1] - nao_pair = nao*(nao+1)//2 - out = numpy.ndarray((nao_pair*(nao_pair+1)//2), buffer=out) - if nao_pair == 0: - return out - - if cintopt is None: - cintopt = make_cintopt(atm, bas, env, intor_name) - drv = _vhf.libcvhf.GTO2e_cart_or_sph - drv(getattr(libcgto, intor_name), cintopt, - out.ctypes.data_as(ctypes.c_void_p), - ao_loc.ctypes.data_as(ctypes.c_void_p), - c_atm, ctypes.c_int(natm), c_bas, ctypes.c_int(nbas), c_env) - return out - - else: - if shls_slice is None: - shls_slice = (0, nbas, 0, nbas, 0, nbas, 0, nbas) - elif len(shls_slice) == 4: - shls_slice = shls_slice + (0, nbas, 0, nbas) - else: - assert (shls_slice[1] <= nbas and shls_slice[3] <= nbas and - shls_slice[5] <= nbas and shls_slice[7] <= nbas) - i0, i1, j0, j1, k0, k1, l0, l1 = shls_slice - naoi = ao_loc[i1] - ao_loc[i0] - naoj = ao_loc[j1] - ao_loc[j0] - naok = ao_loc[k1] - ao_loc[k0] - naol = ao_loc[l1] - ao_loc[l0] - if aosym in ('s4', 's2ij'): - nij = [naoi * (naoi + 1) // 2] - assert (numpy.all(ao_loc[i0:i1]-ao_loc[i0] == ao_loc[j0:j1]-ao_loc[j0])) - else: - nij = [naoi, naoj] - if aosym in ('s4', 's2kl'): - nkl = [naok * (naok + 1) // 2] - assert (numpy.all(ao_loc[k0:k1]-ao_loc[k0] == ao_loc[l0:l1]-ao_loc[l0])) - else: - nkl = [naok, naol] - shape = [comp] + nij + nkl - - fill = getattr(libcgto, 'GTOnr2e_fill_'+aosym) - out = numpy.ndarray(shape, buffer=out) - - if out.size > 0: - if cintopt is None: - cintopt = make_cintopt(atm, bas, env, intor_name) - prescreen = lib.c_null_ptr() - print(intor_name) - libcgto.GTOnr2e_fill_drv(libcgto.int2e_ip1_sph, libcgto.GTOnr2e_fill_s1, prescreen, - out.ctypes.data_as(ctypes.c_void_p), ctypes.c_int(comp), - (ctypes.c_int*8)(*shls_slice), - ao_loc.ctypes.data_as(ctypes.c_void_p), cintopt, - c_atm, ctypes.c_int(natm), c_bas, ctypes.c_int(nbas), c_env) - - if comp == 1: - out = out[0] - return out - -import warnings -import ctypes -import numpy -from pyscf import lib - -libcgto = lib.load_library('libcgto') - -ANG_OF = 1 -NPRIM_OF = 2 -NCTR_OF = 3 -KAPPA_OF = 4 -PTR_EXP = 5 -PTR_COEFF = 6 -BAS_SLOTS = 8 -NGRIDS = 11 -PTR_GRIDS = 12 - - - -def getints(intor_name, atm, bas, env, shls_slice=None, comp=None, hermi=0, - aosym='s1', ao_loc=None, cintopt=None, out=None): - r'''1e and 2e integral generator. - - Args: - intor_name : str - - ================================ ============= - Function Expression - ================================ ============= - "int1e_ovlp" ( \| \) - "int1e_nuc" ( \| nuc \| \) - "int1e_kin" (.5 \| p dot p\) - "int1e_ia01p" (#C(0 1) \| nabla-rinv \| cross p\) - "int1e_giao_irjxp" (#C(0 1) \| r cross p\) - "int1e_cg_irxp" (#C(0 1) \| rc cross p\) - "int1e_giao_a11part" (-.5 \| nabla-rinv \| r\) - "int1e_cg_a11part" (-.5 \| nabla-rinv \| rc\) - "int1e_a01gp" (g \| nabla-rinv cross p \|\) - "int1e_igkin" (#C(0 .5) g \| p dot p\) - "int1e_igovlp" (#C(0 1) g \|\) - "int1e_ignuc" (#C(0 1) g \| nuc \|\) - "int1e_z" ( \| zc \| \) - "int1e_zz" ( \| zc zc \| \) - "int1e_r" ( \| rc \| \) - "int1e_r2" ( \| rc dot rc \| \) - "int1e_rr" ( \| rc rc \| \) - "int1e_rrr" ( \| rc rc rc \| \) - "int1e_rrrr" ( \| rc rc rc rc \| \) - "int1e_pnucp" (p* \| nuc dot p \| \) - "int1e_prinvxp" (p* \| rinv cross p \| \) - "int1e_ipovlp" (nabla \|\) - "int1e_ipkin" (.5 nabla \| p dot p\) - "int1e_ipnuc" (nabla \| nuc \|\) - "int1e_iprinv" (nabla \| rinv \|\) - "int1e_rinv" (\| rinv \|\) - "int1e_pnucxp" (p* \| nuc cross p \| \) - "int1e_irp" ( \| rc nabla \| \) - "int1e_irrp" ( \| rc rc nabla \| \) - "int1e_irpr" ( \| rc nabla rc \| \) - "int1e_ggovlp" ( \| g g \| \) - "int1e_ggkin" (.5 \| g g p dot p \| \) - "int1e_ggnuc" ( \| g g nuc \| \) - "int1e_grjxp" ( \| g r cross p \| \) - "ECPscalar" AREP ECP integrals, similar to int1e_nuc - "ECPscalar_ipnuc" (nabla i | ECP | ), similar to int1e_ipnuc - "ECPscalar_iprinv" similar to int1e_iprinv for a specific atom - "ECPscalar_ignuc" similar to int1e_ignuc - "ECPscalar_iprinvip" similar to int1e_iprinvip - "ECPso" < | Spin-orbit ECP | > - "int1e_ovlp_spinor" ( \| \) - "int1e_nuc_spinor" ( \| nuc \|\) - "int1e_srsr_spinor" (sigma dot r \| sigma dot r\) - "int1e_sr_spinor" (sigma dot r \|\) - "int1e_srsp_spinor" (sigma dot r \| sigma dot p\) - "int1e_spsp_spinor" (sigma dot p \| sigma dot p\) - "int1e_sp_spinor" (sigma dot p \|\) - "int1e_spnucsp_spinor" (sigma dot p \| nuc \| sigma dot p\) - "int1e_srnucsr_spinor" (sigma dot r \| nuc \| sigma dot r\) - "int1e_govlp_spinor" (g \|\) - "int1e_gnuc_spinor" (g \| nuc \|\) - "int1e_cg_sa10sa01_spinor" (.5 sigma cross rc \| sigma cross nabla-rinv \|\) - "int1e_cg_sa10sp_spinor" (.5 rc cross sigma \| sigma dot p\) - "int1e_cg_sa10nucsp_spinor" (.5 rc cross sigma \| nuc \| sigma dot p\) - "int1e_giao_sa10sa01_spinor" (.5 sigma cross r \| sigma cross nabla-rinv \|\) - "int1e_giao_sa10sp_spinor" (.5 r cross sigma \| sigma dot p\) - "int1e_giao_sa10nucsp_spinor" (.5 r cross sigma \| nuc \| sigma dot p\) - "int1e_sa01sp_spinor" (\| nabla-rinv cross sigma \| sigma dot p\) - "int1e_spgsp_spinor" (g sigma dot p \| sigma dot p\) - "int1e_spgnucsp_spinor" (g sigma dot p \| nuc \| sigma dot p\) - "int1e_spgsa01_spinor" (g sigma dot p \| nabla-rinv cross sigma \|\) - "int1e_spspsp_spinor" (sigma dot p \| sigma dot p sigma dot p\) - "int1e_spnuc_spinor" (sigma dot p \| nuc \|\) - "int1e_ipovlp_spinor" (nabla \|\) - "int1e_ipkin_spinor" (.5 nabla \| p dot p\) - "int1e_ipnuc_spinor" (nabla \| nuc \|\) - "int1e_iprinv_spinor" (nabla \| rinv \|\) - "int1e_ipspnucsp_spinor" (nabla sigma dot p \| nuc \| sigma dot p\) - "int1e_ipsprinvsp_spinor" (nabla sigma dot p \| rinv \| sigma dot p\) - "int1e_grids" ( \| 1/r_grids \| \) - "int1e_grids_spinor" ( \| 1/r_grids \| \) - "int1e_grids_ip" (nabla \| 1/r_grids \| \) - "int1e_grids_ip_spinor" (nabla \| 1/r_grids \| \) - "int1e_grids_spvsp_spinor" (sigma dot p \| 1/r_grids \| sigma dot p\) - "int2e" ( \, \| \, \) - "int2e_ig1" (#C(0 1) g \, \| \, \) - "int2e_gg1" (g g \, \| \, \) - "int2e_g1g2" (g \, \| g \, \) - "int2e_p1vxp1" ( p* \, cross p \| \, \) ; SSO - "int2e_spinor" (, \| \, \) - "int2e_spsp1_spinor" (sigma dot p \, sigma dot p \| \, \) - "int2e_spsp1spsp2_spinor" (sigma dot p \, sigma dot p \| sigma dot p \, sigma dot p \) - "int2e_srsr1_spinor" (sigma dot r \, sigma dot r \| \,\) - "int2e_srsr1srsr2_spinor" (sigma dot r \, sigma dot r \| sigma dot r \, sigma dot r\) - "int2e_cg_sa10sp1_spinor" (.5 rc cross sigma \, sigma dot p \| \,\) - "int2e_cg_sa10sp1spsp2_spinor" (.5 rc cross sigma \, sigma dot p \| sigma dot p \, sigma dot p \) - "int2e_giao_sa10sp1_spinor" (.5 r cross sigma \, sigma dot p \| \,\) - "int2e_giao_sa10sp1spsp2_spinor" (.5 r cross sigma \, sigma dot p \| sigma dot p \, sigma dot p \) - "int2e_g1_spinor" (g \, \| \,\) - "int2e_spgsp1_spinor" (g sigma dot p \, sigma dot p \| \,\) - "int2e_g1spsp2_spinor" (g \, \| sigma dot p \, sigma dot p\) - "int2e_spgsp1spsp2_spinor" (g sigma dot p \, sigma dot p \| sigma dot p \, sigma dot p\) - "int2e_spv1_spinor" (sigma dot p \, \| \,\) - "int2e_vsp1_spinor" (\, sigma dot p \| \,\) - "int2e_spsp2_spinor" (\, \| sigma dot p \, sigma dot p\) - "int2e_spv1spv2_spinor" (sigma dot p \, \| sigma dot p \,\) - "int2e_vsp1spv2_spinor" (\, sigma dot p \| sigma dot p \,\) - "int2e_spv1vsp2_spinor" (sigma dot p \, \| \, sigma dot p\) - "int2e_vsp1vsp2_spinor" (\, sigma dot p \| \, sigma dot p\) - "int2e_spv1spsp2_spinor" (sigma dot p \, \| sigma dot p \, sigma dot p\) - "int2e_vsp1spsp2_spinor" (\, sigma dot p \| sigma dot p \, sigma dot p\) - "int2e_ig1" (#C(0 1) g \, \| \, \) - "int2e_ip1" (nabla \, \| \,\) - "int2e_ip1_spinor" (nabla \, \| \,\) - "int2e_ipspsp1_spinor" (nabla sigma dot p \, sigma dot p \| \,\) - "int2e_ip1spsp2_spinor" (nabla \, \| sigma dot p \, sigma dot p\) - "int2e_ipspsp1spsp2_spinor" (nabla sigma dot p \, sigma dot p \| sigma dot p \, sigma dot p\) - "int2e_ipsrsr1_spinor" (nabla sigma dot r \, sigma dot r \| \,\) - "int2e_ip1srsr2_spinor" (nabla \, \| sigma dot r \, sigma dot r\) - "int2e_ipsrsr1srsr2_spinor" (nabla sigma dot r \, sigma dot r \| sigma dot r \, sigma dot r\) - "int2e_ip1" (nabla \, \| \,\) - "int2e_ssp1ssp2_spinor" ( \, sigma dot p \| gaunt \| \, sigma dot p\) - "int2e_cg_ssa10ssp2_spinor" (rc cross sigma \, \| gaunt \| \, sigma dot p\) - "int2e_giao_ssa10ssp2_spinor" (r cross sigma \, \| gaunt \| \, sigma dot p\) - "int2e_gssp1ssp2_spinor" (g \, sigma dot p \| gaunt \| \, sigma dot p\) - "int2e_ipip1" ( nabla nabla \, \| \, \) - "int2e_ipvip1" ( nabla \, nabla \| \, \) - "int2e_ip1ip2" ( nabla \, \| nabla \, \) - "int3c2e_ip1" (nabla \, \| \) - "int3c2e_ip2" ( \, \| nabla\) - "int2c2e_ip1" (nabla \| r12 \| \) - "int3c2e_spinor" (nabla \, \| \) - "int3c2e_spsp1_spinor" (nabla \, \| \) - "int3c2e_ip1_spinor" (nabla \, \| \) - "int3c2e_ip2_spinor" ( \, \| nabla\) - "int3c2e_ipspsp1_spinor" (nabla sigma dot p \, sigma dot p \| \) - "int3c2e_spsp1ip2_spinor" (sigma dot p \, sigma dot p \| nabla \) - "ECPscalar_spinor" AREP ECP integrals, similar to int1e_nuc - "ECPscalar_ipnuc_spinor" (nabla i | ECP | ), similar to int1e_ipnuc - "ECPscalar_iprinv_spinor" similar to int1e_iprinv for a specific atom - "ECPscalar_ignuc_spinor" similar to int1e_ignuc - "ECPscalar_iprinvip_spinor" similar to int1e_iprinvip - "ECPso_spinor" < | sigam dot Spin-orbit ECP | > - ================================ ============= - - atm : int32 ndarray - libcint integral function argument - bas : int32 ndarray - libcint integral function argument - env : float64 ndarray - libcint integral function argument - - Kwargs: - shls_slice : 8-element list - (ish_start, ish_end, jsh_start, jsh_end, ksh_start, ksh_end, lsh_start, lsh_end) - comp : int - Components of the integrals, e.g. int1e_ipovlp has 3 components. - hermi : int (1e integral only) - Symmetry of the 1e integrals - - | 0 : no symmetry assumed (default) - | 1 : hermitian - | 2 : anti-hermitian - - aosym : str (2e integral only) - Symmetry of the 2e integrals - - | 4 or '4' or 's4': 4-fold symmetry (default) - | '2ij' or 's2ij' : symmetry between i, j in (ij|kl) - | '2kl' or 's2kl' : symmetry between k, l in (ij|kl) - | 1 or '1' or 's1': no symmetry - - out : ndarray (2e integral only) - array to store the 2e AO integrals - - Returns: - ndarray of 1-electron integrals, can be either 2-dim or 3-dim, depending on comp - - Examples: - - >>> mol.build(atom='H 0 0 0; H 0 0 1.1', basis='sto-3g') - >>> gto.getints('int1e_ipnuc_sph', mol._atm, mol._bas, mol._env, comp=3) # - [[[ 0. 0. ] - [ 0. 0. ]] - [[ 0. 0. ] - [ 0. 0. ]] - [[ 0.10289944 0.48176097] - [-0.48176097 -0.10289944]]] - ''' - intor_name, comp = _get_intor_and_comp(intor_name, comp) - if any(bas[:,ANG_OF] > 12): - raise NotImplementedError('cint library does not support high angular (l>12) GTOs') - - return getints4c(intor_name, atm, bas, env, shls_slice, comp, - aosym, ao_loc, cintopt, out) - - -_INTOR_FUNCTIONS = { - # Functiona name : (comp-for-scalar, comp-for-spinor) - 'int1e_ovlp' : (1, 1), - 'int1e_nuc' : (1, 1), - 'int1e_kin' : (1, 1), - 'int1e_ia01p' : (3, 3), - 'int1e_giao_irjxp' : (3, 3), - 'int1e_cg_irxp' : (3, 3), - 'int1e_giao_a11part' : (9, 9), - 'int1e_cg_a11part' : (9, 9), - 'int1e_a01gp' : (9, 9), - 'int1e_igkin' : (3, 3), - 'int1e_igovlp' : (3, 3), - 'int1e_ignuc' : (3, 3), - 'int1e_pnucp' : (1, 1), - 'int1e_z' : (1, 1), - 'int1e_zz' : (1, 1), - 'int1e_r' : (3, 3), - 'int1e_r2' : (1, 1), - 'int1e_r4' : (1, 1), - 'int1e_rr' : (9, 9), - 'int1e_rrr' : (27, 27), - 'int1e_rrrr' : (81, 81), - 'int1e_z_origj' : (1, 1), - 'int1e_zz_origj' : (1, 1), - 'int1e_r_origj' : (3, 3), - 'int1e_rr_origj' : (9, 9), - 'int1e_r2_origj' : (1, 1), - 'int1e_r4_origj' : (1, 1), - 'int1e_p4' : (1, 1), - 'int1e_prinvp' : (1, 1), - 'int1e_prinvxp' : (3, 3), - 'int1e_pnucxp' : (3, 3), - 'int1e_irp' : (9, 9), - 'int1e_irrp' : (27, 27), - 'int1e_irpr' : (27, 27), - 'int1e_ggovlp' : (9, 9), - 'int1e_ggkin' : (9, 9), - 'int1e_ggnuc' : (9, 9), - 'int1e_grjxp' : (9, 9), - 'int2e' : (1, 1), - 'int2e_ig1' : (3, 3), - 'int2e_gg1' : (9, 9), - 'int2e_g1g2' : (9, 9), - 'int2e_ip1v_rc1' : (9, 9), - 'int2e_ip1v_r1' : (9, 9), - 'int2e_ipvg1_xp1' : (9, 9), - 'int2e_ipvg2_xp1' : (9, 9), - 'int2e_p1vxp1' : (3, 3), - 'int1e_inuc_rcxp' : (3, 3), - 'int1e_inuc_rxp' : (3, 3), - 'int1e_sigma' : (12,3), - 'int1e_spsigmasp' : (12,3), - 'int1e_srsr' : (4, 1), - 'int1e_sr' : (4, 1), - 'int1e_srsp' : (4, 1), - 'int1e_spsp' : (4, 1), - 'int1e_sp' : (4, 1), - 'int1e_spnucsp' : (4, 1), - 'int1e_sprinvsp' : (4, 1), - 'int1e_srnucsr' : (4, 1), - 'int1e_sprsp' : (12,3), - 'int1e_govlp' : (3, 3), - 'int1e_gnuc' : (3, 3), - 'int1e_cg_sa10sa01' : (36,9), - 'int1e_cg_sa10sp' : (12,3), - 'int1e_cg_sa10nucsp' : (12,3), - 'int1e_giao_sa10sa01' : (36,9), - 'int1e_giao_sa10sp' : (12,3), - 'int1e_giao_sa10nucsp' : (12,3), - 'int1e_sa01sp' : (12,3), - 'int1e_spgsp' : (12,3), - 'int1e_spgnucsp' : (12,3), - 'int1e_spgsa01' : (36,9), - 'int2e_spsp1' : (4, 1), - 'int2e_spsp1spsp2' : (16,1), - 'int2e_srsr1' : (4, 1), - 'int2e_srsr1srsr2' : (16,1), - 'int2e_cg_sa10sp1' : (12,3), - 'int2e_cg_sa10sp1spsp2' : (48,3), - 'int2e_giao_sa10sp1' : (12,3), - 'int2e_giao_sa10sp1spsp2' : (48,3), - 'int2e_g1' : (12,3), - 'int2e_spgsp1' : (12,3), - 'int2e_g1spsp2' : (12,3), - 'int2e_spgsp1spsp2' : (48,3), - 'int2e_pp1' : (1, 1), - 'int2e_pp2' : (1, 1), - 'int2e_pp1pp2' : (1, 1), - 'int1e_spspsp' : (4, 1), - 'int1e_spnuc' : (4, 1), - 'int2e_spv1' : (4, 1), - 'int2e_vsp1' : (4, 1), - 'int2e_spsp2' : (4, 1), - 'int2e_spv1spv2' : (16,1), - 'int2e_vsp1spv2' : (16,1), - 'int2e_spv1vsp2' : (16,1), - 'int2e_vsp1vsp2' : (16,1), - 'int2e_spv1spsp2' : (16,1), - 'int2e_vsp1spsp2' : (16,1), - 'int1e_ipovlp' : (3, 3), - 'int1e_ipkin' : (3, 3), - 'int1e_ipnuc' : (3, 3), - 'int1e_iprinv' : (3, 3), - 'int1e_rinv' : (1, 1), - 'int1e_ipspnucsp' : (12,3), - 'int1e_ipsprinvsp' : (12,3), - 'int1e_ippnucp' : (3, 3), - 'int1e_ipprinvp' : (3, 3), - 'int2e_ip1' : (3, 3), - 'int2e_ip2' : (3, 3), - 'int2e_ipspsp1' : (12,3), - 'int2e_ip1spsp2' : (12,3), - 'int2e_ipspsp1spsp2' : (48,3), - 'int2e_ipsrsr1' : (12,3), - 'int2e_ip1srsr2' : (12,3), - 'int2e_ipsrsr1srsr2' : (48,3), - 'int2e_ssp1ssp2' : (16,1), - 'int2e_ssp1sps2' : (16,1), - 'int2e_sps1ssp2' : (16,1), - 'int2e_sps1sps2' : (16,1), - 'int2e_cg_ssa10ssp2' : (48,3), - 'int2e_giao_ssa10ssp2' : (18,3), - 'int2e_gssp1ssp2' : (18,3), - 'int2e_gauge_r1_ssp1ssp2' : (None, 1), - 'int2e_gauge_r1_ssp1sps2' : (None, 1), - 'int2e_gauge_r1_sps1ssp2' : (None, 1), - 'int2e_gauge_r1_sps1sps2' : (None, 1), - 'int2e_gauge_r2_ssp1ssp2' : (None, 1), - 'int2e_gauge_r2_ssp1sps2' : (None, 1), - 'int2e_gauge_r2_sps1ssp2' : (None, 1), - 'int2e_gauge_r2_sps1sps2' : (None, 1), - 'int1e_ipipovlp' : (9, 9), - 'int1e_ipovlpip' : (9, 9), - 'int1e_ipipkin' : (9, 9), - 'int1e_ipkinip' : (9, 9), - 'int1e_ipipnuc' : (9, 9), - 'int1e_ipnucip' : (9, 9), - 'int1e_ipiprinv' : (9, 9), - 'int1e_iprinvip' : (9, 9), - 'int2e_ipip1' : (9, 9), - 'int2e_ipvip1' : (9, 9), - 'int2e_ip1ip2' : (9, 9), - 'int1e_ipippnucp' : (9, 9), - 'int1e_ippnucpip' : (9, 9), - 'int1e_ipipprinvp' : (9, 9), - 'int1e_ipprinvpip' : (9, 9), - 'int1e_ipipspnucsp' : (36,9), - 'int1e_ipspnucspip' : (36,9), - 'int1e_ipipsprinvsp' : (36,9), - 'int1e_ipsprinvspip' : (36,9), - 'int3c2e' : (1, 1), - 'int3c2e_ip1' : (3, 3), - 'int3c2e_ip2' : (3, 3), - 'int3c2e_pvp1' : (1, 1), - 'int3c2e_pvxp1' : (3, 3), - 'int2c2e_ip1' : (3, 3), - 'int2c2e_ip2' : (3, 3), - 'int3c2e_ig1' : (3, 3), - 'int3c2e_spsp1' : (4, 1), - 'int3c2e_ipspsp1' : (12,3), - 'int3c2e_spsp1ip2' : (12,3), - 'int3c2e_ipip1' : (9, 9), - 'int3c2e_ipip2' : (9, 9), - 'int3c2e_ipvip1' : (9, 9), - 'int3c2e_ip1ip2' : (9, 9), - 'int2c2e_ip1ip2' : (9, 9), - 'int2c2e_ipip1' : (9, 9), - 'int3c1e' : (1, 1), - 'int3c1e_p2' : (1, 1), - 'int3c1e_iprinv' : (3, 3), - 'int2c2e' : (1, 1), - 'int2e_yp' : (1, 1), - 'int2e_stg' : (1, 1), - 'int2e_coulerf' : (1, 1), - "int1e_grids" : (1, 1), - "int1e_grids_ip" : (3, 3), - "int1e_grids_spvsp" : (4, 1), - 'ECPscalar' : (1, None), - 'ECPscalar_ipnuc' : (3, None), - 'ECPscalar_iprinv' : (3, None), - 'ECPscalar_ignuc' : (3, None), - 'ECPscalar_iprinvip' : (9, None), - 'ECPso' : (3, 1), -} - - - -def _stand_sym_code(sym): - if isinstance(sym, int): - return 's%d' % sym - elif sym[0] in 'sS': - return sym.lower() - else: - return 's' + sym.lower() - -def ascint3(intor_name): - '''convert cint2 function name to cint3 function name''' - if intor_name.startswith('cint'): - intor_name = intor_name[1:] - if not intor_name.endswith(('_sph', '_cart', '_spinor', '_ssc')): - intor_name = intor_name + '_spinor' - return intor_name - - + nbas = bas.shape[0] + shls_slice = (0, nbas, 0, nbas, 0, nbas, 0, nbas) + shape = [comp, N, N, N, N] + + out = numpy.ndarray(shape, buffer=out) + + prescreen = lib.c_null_ptr() + cintopt = lib.c_null_ptr() + libcgto.GTOnr2e_fill_drv(libcgto.int2e_ip1_sph, libcgto.GTOnr2e_fill_s1, prescreen, + out.ctypes.data_as(ctypes.c_void_p), ctypes.c_int(comp), + (ctypes.c_int*8)(*shls_slice), + ao_loc.ctypes.data_as(ctypes.c_void_p), + cintopt, + atm.ctypes.data_as(ctypes.c_void_p), + ctypes.c_int(atm.shape[0]), + bas.ctypes.data_as(ctypes.c_void_p), + ctypes.c_int(nbas), + env.ctypes.data_as(ctypes.c_void_p)) + return out -def _get_intor_and_comp(intor_name, comp=None): - intor_name = ascint3(intor_name) - if comp is None: - try: - if '_spinor' in intor_name: - fname = intor_name.replace('_spinor', '') - comp = _INTOR_FUNCTIONS[fname][1] - else: - fname = intor_name.replace('_sph', '').replace('_cart', '') - comp = _INTOR_FUNCTIONS[fname][0] - except KeyError: - warnings.warn('Function %s not found. Set its comp to 1' % intor_name) - comp = 1 - return intor_name, comp +mol = pyscf.gto.Mole(atom="C 0 0 0; C 0 0 1;", basis="sto3g") +mol.build() truth = mol.intor("int2e_ip1") -us = getints("int2e_ip1_sph", mol._atm, mol._bas, mol._env, None, None, 0, "s1", None) - +us = getints4c("int2e_ip1_sph", mol._atm, mol._bas, mol._env, mol.nao_nr(), None, 3, "s1", None, None, None) print(np.max(np.abs(truth-us))) assert np.allclose(truth, us ) From 323ad043dea42748952da264f2e8fef44305599c Mon Sep 17 00:00:00 2001 From: alexandermath Date: Wed, 20 Sep 2023 18:43:11 +0000 Subject: [PATCH 03/27] Adding draft for forces. --- pyscf_ipu/electron_repulsion/grad/grad.c | 23887 ++++++++++++++++++++ pyscf_ipu/electron_repulsion/grad/grad.py | 4 +- pyscf_ipu/electron_repulsion/grad/grad.sh | 7 + 3 files changed, 23896 insertions(+), 2 deletions(-) create mode 100644 pyscf_ipu/electron_repulsion/grad/grad.c create mode 100755 pyscf_ipu/electron_repulsion/grad/grad.sh diff --git a/pyscf_ipu/electron_repulsion/grad/grad.c b/pyscf_ipu/electron_repulsion/grad/grad.c new file mode 100644 index 0000000..0524848 --- /dev/null +++ b/pyscf_ipu/electron_repulsion/grad/grad.c @@ -0,0 +1,23887 @@ +#include +#include +#define CINT_VERSION 6.0.0 +#define CINT_SOVERSION @cint_SOVERSION + +#ifdef I8 +#include +#define FINT int64_t +#else +#define FINT int +#endif + +#ifdef CACHE_SIZE_I8 +#include +#define CACHE_SIZE_T int64_t +#else +#define CACHE_SIZE_T FINT +#endif + +#define PTR_EXPCUTOFF 0 +#define PTR_COMMON_ORIG 1 +#define PTR_RINV_ORIG 4 +#define PTR_RINV_ZETA 7 +#define PTR_RANGE_OMEGA 8 +#define PTR_F12_ZETA 9 + +#define PTR_GTG_ZETA 10 +#define NGRIDS 11 +#define PTR_GRIDS 12 +#define PTR_ENV_START 20 + + +#define CHARGE_OF 0 +#define PTR_COORD 1 +#define NUC_MOD_OF 2 +#define PTR_ZETA 3 +#define PTR_FRAC_CHARGE 4 +#define RESERVE_ATMSLOT 5 +#define ATM_SLOTS 6 + + +#define ATOM_OF 0 +#define ANG_OF 1 +#define NPRIM_OF 2 +#define NCTR_OF 3 +#define KAPPA_OF 4 +#define PTR_EXP 5 +#define PTR_COEFF 6 +#define RESERVE_BASLOT 7 +#define BAS_SLOTS 8 + + +#define POSX 0 +#define POSY 1 +#define POSZ 2 +#define POS1 3 + + + + + + + + + + + + + + + + + +#define POSXX 0 +#define POSYX 1 +#define POSZX 2 +#define POS1X 3 +#define POSXY 4 +#define POSYY 5 +#define POSZY 6 +#define POS1Y 7 +#define POSXZ 8 +#define POSYZ 9 +#define POSZZ 10 +#define POS1Z 11 +#define POSX1 12 +#define POSY1 13 +#define POSZ1 14 +#define POS11 15 + + +#define TSRX 0 +#define TSRY 1 +#define TSRZ 2 +#define TSRXX 0 +#define TSRXY 1 +#define TSRXZ 2 +#define TSRYX 3 +#define TSRYY 4 +#define TSRYZ 5 +#define TSRZX 6 +#define TSRZY 7 +#define TSRZZ 8 + + +#define MXRYSROOTS 32 +#define ANG_MAX 15 +#define LMAX1 16 +#define CART_MAX 136 +#define SHLS_MAX 1048576 +#define NPRIM_MAX 64 +#define NCTR_MAX 64 + +#define POINT_NUC 1 +#define GAUSSIAN_NUC 2 +#define FRAC_CHARGE_NUC 3 + +#define bas(SLOT,I) bas[BAS_SLOTS * (I) + (SLOT)] +#define atm(SLOT,I) atm[ATM_SLOTS * (I) + (SLOT)] + +#if !defined HAVE_DEFINED_CINTOPT_H +#define HAVE_DEFINED_CINTOPT_H +typedef struct { + double rij[3]; + double eij; + double cceij; +} PairData; +typedef struct { + FINT **index_xyz_array; + FINT **non0ctr; + FINT **sortedidx; + FINT nbas; + double **log_max_coeff; + PairData **pairdata; +} CINTOpt; + + +#define HAVE_DEFINED_CINTENVVARS_H +typedef struct { + FINT *atm; + FINT *bas; + double *env; + FINT *shls; + FINT natm; + FINT nbas; + + FINT i_l; + FINT j_l; + FINT k_l; + FINT l_l; + FINT nfi; + FINT nfj; + + union {FINT nfk; FINT grids_offset;}; + union {FINT nfl; FINT ngrids;}; + FINT nf; + FINT rys_order; + FINT x_ctr[4]; + + FINT gbits; + FINT ncomp_e1; + FINT ncomp_e2; + FINT ncomp_tensor; + + + FINT li_ceil; + FINT lj_ceil; + FINT lk_ceil; + FINT ll_ceil; + FINT g_stride_i; + FINT g_stride_k; + FINT g_stride_l; + FINT g_stride_j; + FINT nrys_roots; + FINT g_size; + + FINT g2d_ijmax; + FINT g2d_klmax; + double common_factor; + double expcutoff; + double rirj[3]; + double rkrl[3]; + double *rx_in_rijrx; + double *rx_in_rklrx; + + double *ri; + double *rj; + double *rk; + + + union {double *rl; double *grids;}; + + FINT (*f_g0_2e)(); + void (*f_g0_2d4d)(); + void (*f_gout)(); + CINTOpt *opt; + + + int *idx; + double ai[1]; + double aj[1]; + double ak[1]; + double al[1]; + double fac[1]; + double rij[3]; + double rkl[3]; +} CINTEnvVars; +#endif + +FINT CINTlen_cart(const FINT l); +FINT CINTlen_spinor(const FINT bas_id, const FINT *bas); + +FINT CINTcgtos_cart(const FINT bas_id, const FINT *bas); +FINT CINTcgtos_spheric(const FINT bas_id, const FINT *bas); +FINT CINTcgtos_spinor(const FINT bas_id, const FINT *bas); +FINT CINTcgto_cart(const FINT bas_id, const FINT *bas); +FINT CINTcgto_spheric(const FINT bas_id, const FINT *bas); +FINT CINTcgto_spinor(const FINT bas_id, const FINT *bas); + +FINT CINTtot_pgto_spheric(const FINT *bas, const FINT nbas); +FINT CINTtot_pgto_spinor(const FINT *bas, const FINT nbas); + +FINT CINTtot_cgto_cart(const FINT *bas, const FINT nbas); +FINT CINTtot_cgto_spheric(const FINT *bas, const FINT nbas); +FINT CINTtot_cgto_spinor(const FINT *bas, const FINT nbas); + +void CINTshells_cart_offset(FINT ao_loc[], const FINT *bas, const FINT nbas); +void CINTshells_spheric_offset(FINT ao_loc[], const FINT *bas, const FINT nbas); +void CINTshells_spinor_offset(FINT ao_loc[], const FINT *bas, const FINT nbas); + +double *CINTc2s_bra_sph(double *sph, FINT nket, double *cart, FINT l); +double *CINTc2s_ket_sph(double *sph, FINT nket, double *cart, FINT l); +double *CINTc2s_ket_sph1(double *sph, double *cart, FINT lds, FINT ldc, FINT l); + +double CINTgto_norm(FINT n, double a); + +void CINTinit_2e_optimizer(CINTOpt **opt, FINT *atm, FINT natm, + FINT *bas, FINT nbas, double *env); +void CINTinit_optimizer(CINTOpt **opt, FINT *atm, FINT natm, + FINT *bas, FINT nbas, double *env); +void CINTdel_2e_optimizer(CINTOpt **opt); +void CINTdel_optimizer(CINTOpt **opt); + +FINT cint2e_cart(double *opijkl, FINT *shls, + FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, + CINTOpt *opt); +void cint2e_cart_optimizer(CINTOpt **opt, FINT *atm, FINT natm, + FINT *bas, FINT nbas, double *env); +FINT cint2e_sph(double *opijkl, FINT *shls, + FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, + CINTOpt *opt); +void cint2e_sph_optimizer(CINTOpt **opt, FINT *atm, FINT natm, + FINT *bas, FINT nbas, double *env); +FINT cint2e(double *opijkl, FINT *shls, + FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, + CINTOpt *opt); +void cint2e_optimizer(CINTOpt **opt, FINT *atm, FINT natm, + FINT *bas, FINT nbas, double *env); + +#ifndef __cplusplus +#include + +void CINTc2s_ket_spinor_sf1(double complex *gspa, double complex *gspb, double *gcart, + FINT lds, FINT ldc, FINT nctr, FINT l, FINT kappa); +void CINTc2s_iket_spinor_sf1(double complex *gspa, double complex *gspb, double *gcart, + FINT lds, FINT ldc, FINT nctr, FINT l, FINT kappa); +void CINTc2s_ket_spinor_si1(double complex *gspa, double complex *gspb, double *gcart, + FINT lds, FINT ldc, FINT nctr, FINT l, FINT kappa); +void CINTc2s_iket_spinor_si1(double complex *gspa, double complex *gspb, double *gcart, + FINT lds, FINT ldc, FINT nctr, FINT l, FINT kappa); +#endif + +#define HAVE_EXPL +#define HAVE_SQRTL + + +#define HAVE_QUADMATH_H + + + +#ifndef M_PI +#define M_PI 3.1415926535897932384626433832795028 +#endif +#define SQRTPI 1.7724538509055160272981674833411451 + + +#define IINC 0 +#define JINC 1 +#define KINC 2 +#define LINC 3 +#define GSHIFT 4 +#define POS_E1 5 +#define POS_E2 6 +#define SLOT_RYS_ROOTS 6 +#define TENSOR 7 + +#define EXPCUTOFF 60 +#ifndef MIN_EXPCUTOFF + +#define MIN_EXPCUTOFF 40 +#endif + +#define OF_CMPLX 2 + +#define GRID_BLKSIZE 104 + +FINT CINTlen_cart(const FINT l); +FINT CINTlen_spinor(const FINT bas_id, const FINT *bas); + +FINT CINTcgtos_cart(const FINT bas_id, const FINT *bas); +FINT CINTcgtos_spheric(const FINT bas_id, const FINT *bas); +FINT CINTcgtos_spinor(const FINT bas_id, const FINT *bas); +FINT CINTcgto_cart(const FINT bas_id, const FINT *bas); +FINT CINTcgto_spheric(const FINT bas_id, const FINT *bas); +FINT CINTcgto_spinor(const FINT bas_id, const FINT *bas); + +FINT CINTtot_pgto_spheric(const FINT *bas, const FINT nbas); +FINT CINTtot_pgto_spinor(const FINT *bas, const FINT nbas); + +FINT CINTtot_cgto_cart(const FINT *bas, const FINT nbas); +FINT CINTtot_cgto_spheric(const FINT *bas, const FINT nbas); +FINT CINTtot_cgto_spinor(const FINT *bas, const FINT nbas); + +void CINTshells_cart_offset(FINT ao_loc[], const FINT *bas, const FINT nbas); +void CINTshells_spheric_offset(FINT ao_loc[], const FINT *bas, const FINT nbas); +void CINTshells_spinor_offset(FINT ao_loc[], const FINT *bas, const FINT nbas); + +void CINTcart_comp(FINT *nx, FINT *ny, FINT *nz, const FINT lmax); + + +#include + +void CINTinit_int1e_EnvVars(CINTEnvVars *envs, FINT *ng, FINT *shls, + FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env); +void CINTinit_int3c1e_EnvVars(CINTEnvVars *envs, FINT *ng, FINT *shls, + FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env); + +void CINTg1e_index_xyz(FINT *idx, CINTEnvVars *envs); + +FINT CINTg1e_ovlp(double *g, CINTEnvVars *envs); + +FINT CINTg1e_nuc(double *g, CINTEnvVars *envs, FINT nuc_id); + +void CINTnabla1i_1e(double *f, double *g, + FINT li, FINT lj, FINT lk, CINTEnvVars *envs); + +void CINTnabla1j_1e(double *f, double *g, + FINT li, FINT lj, FINT lk, CINTEnvVars *envs); + +void CINTnabla1k_1e(double *f, double *g, + FINT li, FINT lj, FINT lk, CINTEnvVars *envs); + +void CINTx1i_1e(double *f, double *g, double ri[3], + FINT li, FINT lj, FINT lk, CINTEnvVars *envs); + +void CINTx1j_1e(double *f, double *g, double rj[3], + FINT li, FINT lj, FINT lk, CINTEnvVars *envs); + +void CINTx1k_1e(double *f, double *g, double rk[3], + FINT li, FINT lj, FINT lk, CINTEnvVars *envs); + +void CINTprim_to_ctr(double *gc, FINT nf, double *gp, + FINT inc, FINT nprim, + FINT nctr, double *pcoeff); + +double CINTcommon_fac_sp(FINT l); + +void CINTprim_to_ctr_0(double *gc, double *gp, double *coeff, size_t nf, + FINT nprim, FINT nctr, FINT non0ctr, FINT *sortedidx); +void CINTprim_to_ctr_1(double *gc, double *gp, double *coeff, size_t nf, + FINT nprim, FINT nctr, FINT non0ctr, FINT *sortedidx); + +#define G1E_D_I(f, g, li, lj, lk) CINTnabla1i_1e(f, g, li, lj, lk, envs) +#define G1E_D_J(f, g, li, lj, lk) CINTnabla1j_1e(f, g, li, lj, lk, envs) +#define G1E_D_K(f, g, li, lj, lk) CINTnabla1k_1e(f, g, li, lj, lk, envs) + +#define G1E_R0I(f, g, li, lj, lk) CINTx1i_1e(f, g, envs->ri, li, lj, lk, envs) +#define G1E_R0J(f, g, li, lj, lk) CINTx1j_1e(f, g, envs->rj, li, lj, lk, envs) +#define G1E_R0K(f, g, li, lj, lk) CINTx1k_1e(f, g, envs->rk, li, lj, lk, envs) + +#define G1E_RCI(f, g, li, lj, lk) CINTx1i_1e(f, g, dri, li, lj, lk, envs) +#define G1E_RCJ(f, g, li, lj, lk) CINTx1j_1e(f, g, drj, li, lj, lk, envs) +#define G1E_RCK(f, g, li, lj, lk) CINTx1k_1e(f, g, drk, li, lj, lk, envs) +#define G1E_R_I(f, g, li, lj, lk) f = g + envs->g_stride_i +#define G1E_R_J(f, g, li, lj, lk) f = g + envs->g_stride_j +#define G1E_R_K(f, g, li, lj, lk) f = g + envs->g_stride_k + +void c2s_sph_1e(double *opij, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache); +void c2s_sph_2e1(double *fijkl, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache); +void c2s_sph_2e2(); + +void c2s_cart_1e(double *opij, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache); +void c2s_cart_2e1(double *fijkl, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache); +void c2s_cart_2e2(); + +void c2s_sf_1e(double complex *opij, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache); +void c2s_sf_1ei(double complex *opij, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache); + +void c2s_si_1e(double complex *opij, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache); +void c2s_si_1ei(double complex *opij, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache); + +void c2s_sph_1e_grids(double *out, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache); +void c2s_cart_1e_grids(double *out, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache); + +void c2s_sf_1e_grids(double complex *out, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache); +void c2s_sf_1e_gridsi(double complex *out, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache); +void c2s_si_1e_grids(double complex *out, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache); +void c2s_si_1e_gridsi(double complex *out, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache); + +void c2s_sf_2e1(double *opij, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache); +void c2s_sf_2e1i(double *opij, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache); + +void c2s_sf_2e2(double complex *fijkl, double *opij, FINT *dims, CINTEnvVars *envs, double *cache); +void c2s_sf_2e2i(double complex *fijkl, double *opij, FINT *dims, CINTEnvVars *envs, double *cache); + +void c2s_si_2e1(double *opij, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache); +void c2s_si_2e1i(double *opij, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache); + +void c2s_si_2e2(double complex *fijkl, double *opij, FINT *dims, CINTEnvVars *envs, double *cache); +void c2s_si_2e2i(double complex *fijkl, double *opij, FINT *dims, CINTEnvVars *envs, double *cache); + +void c2s_sph_3c2e1(double *fijkl, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache); +void c2s_cart_3c2e1(double *fijkl, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache); +void c2s_sph_3c2e1_ssc(double *fijkl, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache); + +void c2s_sf_3c2e1(double complex *opijk, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache); +void c2s_sf_3c2e1i(double complex *opijk, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache); +void c2s_si_3c2e1(double complex *opijk, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache); +void c2s_si_3c2e1i(double complex *opijk, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache); +void c2s_sf_3c2e1_ssc(double complex *opijk, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache); +void c2s_sf_3c2e1i_ssc(double complex *opijk, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache); +void c2s_si_3c2e1_ssc(double complex *opijk, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache); +void c2s_si_3c2e1i_ssc(double complex *opijk, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache); + +void c2s_sph_3c1e(double *fijkl, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache); +void c2s_cart_3c1e(double *fijkl, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache); + +void c2s_dset0(double *out, FINT *dims, FINT *counts); +void c2s_zset0(double complex *out, FINT *dims, FINT *counts); +void c2s_grids_dset0(double *out, FINT *dims, FINT *counts); +void c2s_grids_zset0(double complex *out, FINT *dims, FINT *counts); + +void c2s_sph_vec(double *sph, double *cart, FINT l, FINT nvec); + +void CINTinit_int1e_grids_EnvVars(CINTEnvVars *envs, FINT *ng, FINT *shls, + FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env); + +FINT CINTg0_1e_grids(double *g, double cutoff, + CINTEnvVars *envs, double *cache, double *gridsT); + +void CINTgout1e_grids(double *gout, double *g, FINT *idx, + CINTEnvVars *envs, FINT gout_empty); + +void CINTnabla1i_grids(double *f, double *g, + FINT li, FINT lj, CINTEnvVars *envs); + +void CINTnabla1j_grids(double *f, double *g, + FINT li, FINT lj, CINTEnvVars *envs); + +void CINTx1i_grids(double *f, double *g, double *ri, + FINT li, FINT lj, CINTEnvVars *envs); + +void CINTx1j_grids(double *f, double *g, double *rj, + FINT li, FINT lj, CINTEnvVars *envs); + +#define G1E_GRIDS_D_I(f, g, li, lj) CINTnabla1i_grids(f, g, li, lj, envs) +#define G1E_GRIDS_D_J(f, g, li, lj) CINTnabla1j_grids(f, g, li, lj, envs) + +#define G1E_GRIDS_R0I(f, g, li, lj) CINTx1i_grids(f, g, ri, li, lj, envs) +#define G1E_GRIDS_R0J(f, g, li, lj) CINTx1j_grids(f, g, rj, li, lj, envs) + +#define G1E_GRIDS_RCI(f, g, li, lj) CINTx1i_grids(f, g, dri, li, lj, envs) +#define G1E_GRIDS_RCJ(f, g, li, lj) CINTx1j_grids(f, g, drj, li, lj, envs) + +#define G1E_GRIDS_R_I(f, g, li, lj) f = g + envs->g_stride_i +#define G1E_GRIDS_R_J(f, g, li, lj) f = g + envs->g_stride_j + + +#ifndef HAVE_RYS2E +#define HAVE_RYS2E +typedef struct { + double c00x[MXRYSROOTS]; + double c00y[MXRYSROOTS]; + double c00z[MXRYSROOTS]; + double c0px[MXRYSROOTS]; + double c0py[MXRYSROOTS]; + double c0pz[MXRYSROOTS]; + double b01[MXRYSROOTS]; + double b00[MXRYSROOTS]; + double b10[MXRYSROOTS]; +} Rys2eT; +#endif + +void CINTg2e_index_xyz(FINT *idx, const CINTEnvVars *envs); + +void CINTinit_int2e_EnvVars(CINTEnvVars *envs, FINT *ng, FINT *shls, + FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env); +void CINTinit_int3c2e_EnvVars(CINTEnvVars *envs, FINT *ng, FINT *shls, + FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env){} +void CINTinit_int2c2e_EnvVars(CINTEnvVars *envs, FINT *ng, FINT *shls, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) {} + +FINT CINTg0_2e(double *g, double *rij, double *rkl, double cutoff, CINTEnvVars *envs); +void CINTg0_2e_2d(double *g, Rys2eT *bc, CINTEnvVars *envs); +void CINTg0_2e_2d4d_unrolled(double *g, Rys2eT *bc, CINTEnvVars *envs); +void CINTsrg0_2e_2d4d_unrolled(double *g, Rys2eT *bc, CINTEnvVars *envs); +void CINTg0_2e_lj2d4d(double *g, Rys2eT *bc, CINTEnvVars *envs); +void CINTg0_2e_kj2d4d(double *g, Rys2eT *bc, CINTEnvVars *envs); +void CINTg0_2e_il2d4d(double *g, Rys2eT *bc, CINTEnvVars *envs); +void CINTg0_2e_ik2d4d(double *g, Rys2eT *bc, CINTEnvVars *envs); + +void CINTg0_lj2d_4d(double *g, CINTEnvVars *envs); +void CINTg0_kj2d_4d(double *g, CINTEnvVars *envs); +void CINTg0_il2d_4d(double *g, CINTEnvVars *envs); +void CINTg0_ik2d_4d(double *g, CINTEnvVars *envs); + +void CINTnabla1i_2e(double *f, const double *g, + const FINT li, const FINT lj, const FINT lk, const FINT ll, + const CINTEnvVars *envs); + +void CINTnabla1j_2e(double *f, const double *g, + const FINT li, const FINT lj, const FINT lk, const FINT ll, + const CINTEnvVars *envs); + +void CINTnabla1k_2e(double *f, const double *g, + const FINT li, const FINT lj, const FINT lk, const FINT ll, + const CINTEnvVars *envs); + +void CINTnabla1l_2e(double *f, const double *g, + const FINT li, const FINT lj, const FINT lk, const FINT ll, + const CINTEnvVars *envs); + +void CINTx1i_2e(double *f, const double *g, const double *ri, + const FINT li, const FINT lj, const FINT lk, const FINT ll, + const CINTEnvVars *envs); + +void CINTx1j_2e(double *f, const double *g, const double *rj, + const FINT li, const FINT lj, const FINT lk, const FINT ll, + const CINTEnvVars *envs); + +void CINTx1k_2e(double *f, const double *g, const double *rk, + const FINT li, const FINT lj, const FINT lk, const FINT ll, + const CINTEnvVars *envs); + +void CINTx1l_2e(double *f, const double *g, const double *rl, + const FINT li, const FINT lj, const FINT lk, const FINT ll, + const CINTEnvVars *envs); + +#ifdef WITH_F12 +void CINTinit_int2e_stg_EnvVars(CINTEnvVars *envs, FINT *ng, FINT *shls, + FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env); +void CINTinit_int2e_yp_EnvVars(CINTEnvVars *envs, FINT *ng, FINT *shls, + FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env); +#endif + +#define G2E_D_I(f, g, li, lj, lk, ll) CINTnabla1i_2e(f, g, li, lj, lk, ll, envs) +#define G2E_D_J(f, g, li, lj, lk, ll) CINTnabla1j_2e(f, g, li, lj, lk, ll, envs) +#define G2E_D_K(f, g, li, lj, lk, ll) CINTnabla1k_2e(f, g, li, lj, lk, ll, envs) +#define G2E_D_L(f, g, li, lj, lk, ll) CINTnabla1l_2e(f, g, li, lj, lk, ll, envs) + +#define G2E_R0I(f, g, li, lj, lk, ll) CINTx1i_2e(f, g, envs->ri, li, lj, lk, ll, envs) +#define G2E_R0J(f, g, li, lj, lk, ll) CINTx1j_2e(f, g, envs->rj, li, lj, lk, ll, envs) +#define G2E_R0K(f, g, li, lj, lk, ll) CINTx1k_2e(f, g, envs->rk, li, lj, lk, ll, envs) +#define G2E_R0L(f, g, li, lj, lk, ll) CINTx1l_2e(f, g, envs->rl, li, lj, lk, ll, envs) + +#define G2E_RCI(f, g, li, lj, lk, ll) CINTx1i_2e(f, g, dri, li, lj, lk, ll, envs) +#define G2E_RCJ(f, g, li, lj, lk, ll) CINTx1j_2e(f, g, drj, li, lj, lk, ll, envs) +#define G2E_RCK(f, g, li, lj, lk, ll) CINTx1k_2e(f, g, drk, li, lj, lk, ll, envs) +#define G2E_RCL(f, g, li, lj, lk, ll) CINTx1l_2e(f, g, drl, li, lj, lk, ll, envs) +#define G2E_R_I(f, g, li, lj, lk, ll) f = g + envs->g_stride_i +#define G2E_R_K(f, g, li, lj, lk, ll) f = g + envs->g_stride_k +#define G2E_R_L(f, g, li, lj, lk, ll) f = g + envs->g_stride_l +#define G2E_R_J(f, g, li, lj, lk, ll) f = g + envs->g_stride_j + + +#define NOVALUE ((void *)0xffffffffffffffffuL) +#define MAX_PGTO_FOR_PAIRDATA 2048 + +void CINTinit_2e_optimizer(CINTOpt **opt, FINT *atm, FINT natm, + FINT *bas, FINT nbas, double *env); +void CINTinit_optimizer(CINTOpt **opt, FINT *atm, FINT natm, + FINT *bas, FINT nbas, double *env); +void CINTdel_2e_optimizer(CINTOpt **opt); +void CINTdel_optimizer(CINTOpt **opt); +void CINTdel_pairdata_optimizer(CINTOpt *cintopt); +void CINTOpt_log_max_pgto_coeff(double *log_maxc, double *coeff, FINT nprim, FINT nctr); +void CINTOpt_set_log_maxc(CINTOpt *opt, FINT *atm, FINT natm, + FINT *bas, FINT nbas, double *env); +void CINTOpt_setij(CINTOpt *opt, FINT *ng, + FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env); +void CINTOpt_non0coeff_byshell(FINT *sortedidx, FINT *non0ctr, double *ci, + FINT iprim, FINT ictr); +void CINTOpt_set_non0coeff(CINTOpt *opt, FINT *atm, FINT natm, + FINT *bas, FINT nbas, double *env); +FINT CINTset_pairdata(PairData *pairdata, double *ai, double *aj, double *ri, double *rj, + double *log_maxci, double *log_maxcj, + FINT li_ceil, FINT lj_ceil, FINT iprim, FINT jprim, + double rr_ij, double expcutoff, double *env); + +void CINTOpt_4cindex_xyz(CINTOpt *opt, FINT *ng, + FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env); +void CINTOpt_3cindex_xyz(CINTOpt *opt, FINT *ng, + FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env); +void CINTOpt_2cindex_xyz(CINTOpt *opt, FINT *ng, + FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env); +void CINTOpt_3c1eindex_xyz(CINTOpt *opt, FINT *ng, + FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env); + + +void CINTno_optimizer(CINTOpt **opt, FINT *atm, FINT natm, + FINT *bas, FINT nbas, double *env); +void CINTall_1e_optimizer(CINTOpt **opt, FINT *ng, + FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env); +void CINTall_2e_optimizer(CINTOpt **opt, FINT *ng, + FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env); +void CINTall_3c2e_optimizer(CINTOpt **opt, FINT *ng, + FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env); +void CINTall_2c2e_optimizer(CINTOpt **opt, FINT *ng, + FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env); +void CINTall_3c1e_optimizer(CINTOpt **opt, FINT *ng, + FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env); +void CINTall_1e_grids_optimizer(CINTOpt **opt, FINT *ng, + FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env); + +#ifdef WITH_F12 +void CINTall_2e_stg_optimizer(CINTOpt **opt, FINT *ng, + FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env); +#endif + +#ifndef HAVE_DEFINED_APPROX_LOG +#define HAVE_DEFINED_APPROX_LOG +#ifdef __X86__ + + + + + + + + + + + + +#define approx_log log +#else +#define approx_log log +#endif +#endif + + +#include + +FINT CINT1e_loop(double *gctr, CINTEnvVars *envs, double *cache, FINT int1e_type); + +CACHE_SIZE_T CINT1e_drv(double *out, FINT *dims, CINTEnvVars *envs, + double *cache, void (*f_c2s)(), FINT int1e_type); + +CACHE_SIZE_T CINT1e_spinor_drv(double complex *out, FINT *dims, CINTEnvVars *envs, + double *cache, void (*f_c2s)(), FINT int1e_type); + +double CINTnuc_mod(double aij, FINT nuc_id, FINT *atm, double *env); + +CACHE_SIZE_T int1e_cache_size(CINTEnvVars *envs); + +CACHE_SIZE_T CINT3c1e_drv(double *out, FINT *dims, CINTEnvVars *envs, CINTOpt *opt, + double *cache, void (*f_e1_c2s)(), FINT int_type, FINT is_ssc); +CACHE_SIZE_T CINT3c1e_spinor_drv(double complex *out, FINT *dims, CINTEnvVars *envs, CINTOpt *opt, + double *cache, void (*f_e1_c2s)(), FINT int_type, FINT is_ssc); + +#define INT1E_TYPE_OVLP 0 +#define INT1E_TYPE_RINV 1 +#define INT1E_TYPE_NUC 2 + +CACHE_SIZE_T CINT1e_grids_spinor_drv(double complex *out, FINT *dims, CINTEnvVars *envs, + double *cache, void (*f_c2s)()); +CACHE_SIZE_T CINT1e_grids_drv(double *out, FINT *dims, CINTEnvVars *envs, + double *cache, void (*f_c2s)()); + + +#include + +void CINTgout2e(double *g, double *gout, FINT *idx, + CINTEnvVars *envs, FINT gout_empty); + +FINT CINT2e_loop(double *gctr, CINTEnvVars *envs, double *cache, FINT *empty); + +CACHE_SIZE_T CINT2e_drv(double *out, FINT *dims, CINTEnvVars *envs, CINTOpt *opt, + double *cache, void (*f_c2s)()); +CACHE_SIZE_T CINT2e_spinor_drv(double complex *out, FINT *dims, CINTEnvVars *envs, CINTOpt *opt, + double *cache, void (*f_e1_c2s)(), void (*f_e2_c2s)()); + +CACHE_SIZE_T CINT3c2e_drv(double *out, FINT *dims, CINTEnvVars *envs, CINTOpt *opt, + double *cache, void (*f_e1_c2s)(), FINT is_ssc); +CACHE_SIZE_T CINT3c2e_spinor_drv(double complex *out, FINT *dims, CINTEnvVars *envs, CINTOpt *opt, + double *cache, void (*f_e1_c2s)(), FINT is_ssc); +CACHE_SIZE_T CINT2c2e_drv(double *out, FINT *dims, CINTEnvVars *envs, CINTOpt *opt, + double *cache, void (*f_c2s)()); +CACHE_SIZE_T CINT2c2e_spinor_drv(double complex *out, FINT *dims, CINTEnvVars *envs, CINTOpt *opt, + double *cache, void (*f_e1_c2s)()); + + +#include + + +#if defined __cplusplus +extern "C" { +#endif +#include + +void CINTdset0(FINT n, double *x); +void CINTdaxpy2v(const FINT n, double a, double *x, double *y, double *v); +void CINTdmat_transpose(double *a_t, double *a, FINT m, FINT n); +void CINTdplus_transpose(double *a_t, double *a, FINT m, FINT n); +void CINTzmat_transpose(double complex *a_t, double complex *a, FINT m, FINT n); +void CINTzmat_dagger(double complex *a_c, double complex *a, FINT m, FINT n); + +void CINTdgemm_NN(FINT m, FINT n, FINT k, + double *a, double *b, double *c); +void CINTdgemm_NN1(FINT m, FINT n, FINT k, + double *a, double *b, double *c, FINT ldc); +void CINTdgemm_TN(FINT m, FINT n, FINT k, + double *a, double *b, double *c); +void CINTdgemm_NT(FINT m, FINT n, FINT k, + double *a, double *b, double *c); +#if defined __cplusplus +} +#endif + +#define MIN(X,Y) ((X)<(Y)?(X):(Y)) +#define MAX(X,Y) ((X)>(Y)?(X):(Y)) +#define SQUARE(r) ((r)[0]*(r)[0] + (r)[1]*(r)[1] + (r)[2]*(r)[2]) + +void CINTdcmplx_re(const FINT n, double complex *z, const double *re); +void CINTdcmplx_im(const FINT n, double complex *z, const double *im); +void CINTdcmplx_pp(const FINT n, double complex *z, const double *re, const double *im); +void CINTdcmplx_pn(const FINT n, double complex *z, const double *re, const double *im); +void CINTdcmplx_np(const FINT n, double complex *z, const double *re, const double *im); +void CINTdcmplx_nn(const FINT n, double complex *z, const double *re, const double *im); + +double CINTsquare_dist(const double *r1, const double *r2); + +double CINTgto_norm(FINT n, double a); + +#define MALLOC_INSTACK(var, n) \ + var = (void *)(((uintptr_t)cache + 7) & (-(uintptr_t)8)); \ + cache = (double *)(var + (n)); + +#define MALLOC_ALIGN8_INSTACK(var, n) \ + var = (void *)(((uintptr_t)cache + 63) & (-(uintptr_t)64)); \ + cache = (double *)(var + (n)); + +#ifdef WITH_CINT2_INTERFACE +#define ALL_CINT(NAME) \ +FINT c##NAME##_cart(double *out, FINT *shls, FINT *atm, FINT natm, \ + FINT *bas, FINT nbas, double *env, CINTOpt *opt) { \ + return NAME##_cart(out, NULL, shls, atm, natm, bas, nbas, env, opt, NULL); \ +} \ +void c##NAME##_cart_optimizer(CINTOpt **opt, FINT *atm, FINT natm, \ + FINT *bas, FINT nbas, double *env) { \ + NAME##_optimizer(opt, atm, natm, bas, nbas, env); \ +} \ +FINT c##NAME##_sph(double *out, FINT *shls, FINT *atm, FINT natm, \ + FINT *bas, FINT nbas, double *env, CINTOpt *opt) { \ + return NAME##_sph(out, NULL, shls, atm, natm, bas, nbas, env, opt, NULL); \ +} \ +void c##NAME##_sph_optimizer(CINTOpt **opt, FINT *atm, FINT natm, \ + FINT *bas, FINT nbas, double *env) { \ + NAME##_optimizer(opt, atm, natm, bas, nbas, env); \ +} \ +FINT c##NAME(double *out, FINT *shls, FINT *atm, FINT natm, \ + FINT *bas, FINT nbas, double *env, CINTOpt *opt) { \ + return NAME##_spinor((double complex *)out, NULL, shls, \ + atm, natm, bas, nbas, env, opt, NULL); \ +} \ +void c##NAME##_optimizer(CINTOpt **opt, FINT *atm, FINT natm, \ + FINT *bas, FINT nbas, double *env) { \ + NAME##_optimizer(opt, atm, natm, bas, nbas, env); \ +} + +#define ALL_CINT1E(NAME) \ +FINT c##NAME##_cart(double *out, FINT *shls, FINT *atm, FINT natm, \ + FINT *bas, FINT nbas, double *env) { \ + return NAME##_cart(out, NULL, shls, atm, natm, bas, nbas, env, NULL, NULL); \ +} \ +FINT c##NAME##_sph(double *out, FINT *shls, FINT *atm, FINT natm, \ + FINT *bas, FINT nbas, double *env) { \ + return NAME##_sph(out, NULL, shls, atm, natm, bas, nbas, env, NULL, NULL); \ +} \ +FINT c##NAME(double *out, FINT *shls, FINT *atm, FINT natm, \ + FINT *bas, FINT nbas, double *env) { \ + return NAME##_spinor((double complex *)out, NULL, shls, \ + atm, natm, bas, nbas, env, NULL, NULL); \ +} + +#else + +#define ALL_CINT(NAME) +#define ALL_CINT1E(NAME) + +#endif + + +#ifdef WITH_FORTRAN + +#define ALL_CINT_FORTRAN_(NAME) \ +FINT c##NAME##_sph_(double *out, FINT *shls, FINT *atm, FINT *natm, \ + FINT *bas, FINT *nbas, double *env, size_t optptr_as_integer8) { \ + CINTOpt **opt = (CINTOpt **)optptr_as_integer8; \ + return NAME##_sph(out, NULL, shls, \ + atm, *natm, bas, *nbas, env, *opt, NULL); \ +} \ +void c##NAME##_sph_optimizer_(size_t optptr_as_integer8, FINT *atm, FINT *natm, \ + FINT *bas, FINT *nbas, double *env) { \ + CINTOpt **opt = (CINTOpt **)optptr_as_integer8; \ + NAME##_optimizer(opt, atm, *natm, bas, *nbas, env); \ +} \ +FINT c##NAME##_cart_(double *out, FINT *shls, FINT *atm, FINT *natm, \ + FINT *bas, FINT *nbas, double *env, size_t optptr_as_integer8) { \ + CINTOpt **opt = (CINTOpt **)optptr_as_integer8; \ + return NAME##_cart(out, NULL, shls, \ + atm, *natm, bas, *nbas, env, *opt, NULL); \ +} \ +void c##NAME##_cart_optimizer_(CINTOpt **opt, FINT *atm, FINT *natm, \ + FINT *bas, FINT *nbas, double *env) { \ + NAME##_optimizer(opt, atm, *natm, bas, *nbas, env); \ +} \ +FINT c##NAME##_(double *out, FINT *shls, FINT *atm, FINT *natm, \ + FINT *bas, FINT *nbas, double *env, size_t optptr_as_integer8) { \ + CINTOpt **opt = (CINTOpt **)optptr_as_integer8; \ + return NAME##_spinor((double complex *)out, NULL, shls, \ + atm, *natm, bas, *nbas, env, *opt, NULL); \ +} \ +void c##NAME##_optimizer_(size_t optptr_as_integer8, FINT *atm, FINT *natm, \ + FINT *bas, FINT *nbas, double *env) { \ + CINTOpt **opt = (CINTOpt **)optptr_as_integer8; \ + NAME##_optimizer(opt, atm, *natm, bas, *nbas, env); \ +} + +#define ALL_CINT1E_FORTRAN_(NAME) \ +FINT c##NAME##_sph_(double *out, FINT *shls, FINT *atm, FINT *natm, \ + FINT *bas, FINT *nbas, double *env) { \ + return NAME##_sph(out, NULL, shls, atm, *natm, bas, *nbas, env, NULL, NULL); \ +} \ +FINT c##NAME##_cart_(double *out, FINT *shls, FINT *atm, FINT *natm, \ + FINT *bas, FINT *nbas, double *env) { \ + return NAME##_cart(out, NULL, shls, \ + atm, *natm, bas, *nbas, env, NULL, NULL); \ +} \ +FINT c##NAME##_(double *out, FINT *shls, FINT *atm, FINT *natm, \ + FINT *bas, FINT *nbas, double *env) { \ + return NAME##_spinor((double complex *)out, NULL, shls, \ + atm, *natm, bas, *nbas, env, NULL, NULL); \ +} + +#else + +#define ALL_CINT_FORTRAN_(NAME) +#define ALL_CINT1E_FORTRAN_(NAME) + +#endif + +void CINTgout2e_int2e_ip1(double *gout, +double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +FINT nf = envs->nf; +FINT nrys_roots = envs->nrys_roots; +FINT ix, iy, iz, i, n; +double *g0 = g; +double *g1 = g0 + envs->g_size * 3; +G2E_D_I(g1, g0, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); +double s[3]; +for (n = 0; n < nf; n++) { +ix = idx[0+n*3]; +iy = idx[1+n*3]; +iz = idx[2+n*3]; +switch (nrys_roots) { +case 1: +s[0] = + g1[ix+0]*g0[iy+0]*g0[iz+0]; +s[1] = + g0[ix+0]*g1[iy+0]*g0[iz+0]; +s[2] = + g0[ix+0]*g0[iy+0]*g1[iz+0]; +break; +case 2: +s[0] = + g1[ix+0]*g0[iy+0]*g0[iz+0]+ g1[ix+1]*g0[iy+1]*g0[iz+1]; +s[1] = + g0[ix+0]*g1[iy+0]*g0[iz+0]+ g0[ix+1]*g1[iy+1]*g0[iz+1]; +s[2] = + g0[ix+0]*g0[iy+0]*g1[iz+0]+ g0[ix+1]*g0[iy+1]*g1[iz+1]; +break; +case 3: +s[0] = + g1[ix+0]*g0[iy+0]*g0[iz+0]+ g1[ix+1]*g0[iy+1]*g0[iz+1]+ g1[ix+2]*g0[iy+2]*g0[iz+2]; +s[1] = + g0[ix+0]*g1[iy+0]*g0[iz+0]+ g0[ix+1]*g1[iy+1]*g0[iz+1]+ g0[ix+2]*g1[iy+2]*g0[iz+2]; +s[2] = + g0[ix+0]*g0[iy+0]*g1[iz+0]+ g0[ix+1]*g0[iy+1]*g1[iz+1]+ g0[ix+2]*g0[iy+2]*g1[iz+2]; +break; +case 4: +s[0] = + g1[ix+0]*g0[iy+0]*g0[iz+0]+ g1[ix+1]*g0[iy+1]*g0[iz+1]+ g1[ix+2]*g0[iy+2]*g0[iz+2]+ g1[ix+3]*g0[iy+3]*g0[iz+3]; +s[1] = + g0[ix+0]*g1[iy+0]*g0[iz+0]+ g0[ix+1]*g1[iy+1]*g0[iz+1]+ g0[ix+2]*g1[iy+2]*g0[iz+2]+ g0[ix+3]*g1[iy+3]*g0[iz+3]; +s[2] = + g0[ix+0]*g0[iy+0]*g1[iz+0]+ g0[ix+1]*g0[iy+1]*g1[iz+1]+ g0[ix+2]*g0[iy+2]*g1[iz+2]+ g0[ix+3]*g0[iy+3]*g1[iz+3]; +break; +default: +for (i = 0; i < 3; i++) { s[i] = 0; } +for (i = 0; i < nrys_roots; i++) { +s[0] += g1[ix+i] * g0[iy+i] * g0[iz+i]; +s[1] += g0[ix+i] * g1[iy+i] * g0[iz+i]; +s[2] += g0[ix+i] * g0[iy+i] * g1[iz+i]; +} break;} +if (gout_empty) { +gout[n*3+0] = + s[0]; +gout[n*3+1] = + s[1]; +gout[n*3+2] = + s[2]; +} else { +gout[n*3+0] += + s[0]; +gout[n*3+1] += + s[1]; +gout[n*3+2] += + s[2]; +}}} +void int2e_ip1_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) { +FINT ng[] = {1, 0, 0, 0, 1, 1, 1, 3}; +CINTall_2e_optimizer(opt, ng, atm, natm, bas, nbas, env); +} +CACHE_SIZE_T int2e_ip1_cart(double *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {1, 0, 0, 0, 1, 1, 1, 3}; +CINTEnvVars envs; +CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout2e_int2e_ip1; +return CINT2e_drv(out, dims, &envs, opt, cache, &c2s_cart_2e1); +} +CACHE_SIZE_T int2e_ip1_sph(double *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {1, 0, 0, 0, 1, 1, 1, 3}; +CINTEnvVars envs; +CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout2e_int2e_ip1; +return CINT2e_drv(out, dims, &envs, opt, cache, &c2s_sph_2e1); +} +CACHE_SIZE_T int2e_ip1_spinor(double complex *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {1, 0, 0, 0, 1, 1, 1, 3}; +CINTEnvVars envs; +CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout2e_int2e_ip1; +return CINT2e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_2e1, &c2s_sf_2e2); +} +ALL_CINT(int2e_ip1) +ALL_CINT_FORTRAN_(int2e_ip1) +void CINTgout2e_int2e_ip2(double *gout, +double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +FINT nf = envs->nf; +FINT nrys_roots = envs->nrys_roots; +FINT ix, iy, iz, i, n; +double *g0 = g; +double *g1 = g0 + envs->g_size * 3; +G2E_D_K(g1, g0, envs->i_l+0, envs->j_l+0, envs->k_l+0, envs->l_l); +double s[3]; +for (n = 0; n < nf; n++) { +ix = idx[0+n*3]; +iy = idx[1+n*3]; +iz = idx[2+n*3]; +switch (nrys_roots) { +case 1: +s[0] = + g1[ix+0]*g0[iy+0]*g0[iz+0]; +s[1] = + g0[ix+0]*g1[iy+0]*g0[iz+0]; +s[2] = + g0[ix+0]*g0[iy+0]*g1[iz+0]; +break; +case 2: +s[0] = + g1[ix+0]*g0[iy+0]*g0[iz+0]+ g1[ix+1]*g0[iy+1]*g0[iz+1]; +s[1] = + g0[ix+0]*g1[iy+0]*g0[iz+0]+ g0[ix+1]*g1[iy+1]*g0[iz+1]; +s[2] = + g0[ix+0]*g0[iy+0]*g1[iz+0]+ g0[ix+1]*g0[iy+1]*g1[iz+1]; +break; +case 3: +s[0] = + g1[ix+0]*g0[iy+0]*g0[iz+0]+ g1[ix+1]*g0[iy+1]*g0[iz+1]+ g1[ix+2]*g0[iy+2]*g0[iz+2]; +s[1] = + g0[ix+0]*g1[iy+0]*g0[iz+0]+ g0[ix+1]*g1[iy+1]*g0[iz+1]+ g0[ix+2]*g1[iy+2]*g0[iz+2]; +s[2] = + g0[ix+0]*g0[iy+0]*g1[iz+0]+ g0[ix+1]*g0[iy+1]*g1[iz+1]+ g0[ix+2]*g0[iy+2]*g1[iz+2]; +break; +case 4: +s[0] = + g1[ix+0]*g0[iy+0]*g0[iz+0]+ g1[ix+1]*g0[iy+1]*g0[iz+1]+ g1[ix+2]*g0[iy+2]*g0[iz+2]+ g1[ix+3]*g0[iy+3]*g0[iz+3]; +s[1] = + g0[ix+0]*g1[iy+0]*g0[iz+0]+ g0[ix+1]*g1[iy+1]*g0[iz+1]+ g0[ix+2]*g1[iy+2]*g0[iz+2]+ g0[ix+3]*g1[iy+3]*g0[iz+3]; +s[2] = + g0[ix+0]*g0[iy+0]*g1[iz+0]+ g0[ix+1]*g0[iy+1]*g1[iz+1]+ g0[ix+2]*g0[iy+2]*g1[iz+2]+ g0[ix+3]*g0[iy+3]*g1[iz+3]; +break; +default: +for (i = 0; i < 3; i++) { s[i] = 0; } +for (i = 0; i < nrys_roots; i++) { +s[0] += g1[ix+i] * g0[iy+i] * g0[iz+i]; +s[1] += g0[ix+i] * g1[iy+i] * g0[iz+i]; +s[2] += g0[ix+i] * g0[iy+i] * g1[iz+i]; +} break;} +if (gout_empty) { +gout[n*3+0] = + s[0]; +gout[n*3+1] = + s[1]; +gout[n*3+2] = + s[2]; +} else { +gout[n*3+0] += + s[0]; +gout[n*3+1] += + s[1]; +gout[n*3+2] += + s[2]; +}}} +void int2e_ip2_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) { +FINT ng[] = {0, 0, 1, 0, 1, 1, 1, 3}; +CINTall_2e_optimizer(opt, ng, atm, natm, bas, nbas, env); +} +CACHE_SIZE_T int2e_ip2_cart(double *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {0, 0, 1, 0, 1, 1, 1, 3}; +CINTEnvVars envs; +CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout2e_int2e_ip2; +return CINT2e_drv(out, dims, &envs, opt, cache, &c2s_cart_2e1); +} +CACHE_SIZE_T int2e_ip2_sph(double *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {0, 0, 1, 0, 1, 1, 1, 3}; +CINTEnvVars envs; +CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout2e_int2e_ip2; +return CINT2e_drv(out, dims, &envs, opt, cache, &c2s_sph_2e1); +} +CACHE_SIZE_T int2e_ip2_spinor(double complex *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {0, 0, 1, 0, 1, 1, 1, 3}; +CINTEnvVars envs; +CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout2e_int2e_ip2; +return CINT2e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_2e1, &c2s_sf_2e2); +} +ALL_CINT(int2e_ip2) +ALL_CINT_FORTRAN_(int2e_ip2) +void CINTgout2e_int2e_ipspsp1(double *gout, +double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +FINT nf = envs->nf; +FINT nrys_roots = envs->nrys_roots; +FINT ix, iy, iz, i, n; +double *g0 = g; +double *g1 = g0 + envs->g_size * 3; +double *g2 = g1 + envs->g_size * 3; +double *g3 = g2 + envs->g_size * 3; +double *g4 = g3 + envs->g_size * 3; +double *g5 = g4 + envs->g_size * 3; +double *g6 = g5 + envs->g_size * 3; +double *g7 = g6 + envs->g_size * 3; +G2E_D_J(g1, g0, envs->i_l+2, envs->j_l+0, envs->k_l, envs->l_l); +G2E_D_I(g2, g0, envs->i_l+1, envs->j_l, envs->k_l, envs->l_l); +G2E_D_I(g3, g1, envs->i_l+1, envs->j_l, envs->k_l, envs->l_l); +G2E_D_I(g4, g0, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); +G2E_D_I(g5, g1, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); +G2E_D_I(g6, g2, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); +G2E_D_I(g7, g3, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); +double s[27]; +for (n = 0; n < nf; n++) { +ix = idx[0+n*3]; +iy = idx[1+n*3]; +iz = idx[2+n*3]; +for (i = 0; i < 27; i++) { s[i] = 0; } +for (i = 0; i < nrys_roots; i++) { +s[0] += g7[ix+i] * g0[iy+i] * g0[iz+i]; +s[1] += g6[ix+i] * g1[iy+i] * g0[iz+i]; +s[2] += g6[ix+i] * g0[iy+i] * g1[iz+i]; +s[3] += g5[ix+i] * g2[iy+i] * g0[iz+i]; +s[4] += g4[ix+i] * g3[iy+i] * g0[iz+i]; +s[5] += g4[ix+i] * g2[iy+i] * g1[iz+i]; +s[6] += g5[ix+i] * g0[iy+i] * g2[iz+i]; +s[7] += g4[ix+i] * g1[iy+i] * g2[iz+i]; +s[8] += g4[ix+i] * g0[iy+i] * g3[iz+i]; +s[9] += g3[ix+i] * g4[iy+i] * g0[iz+i]; +s[10] += g2[ix+i] * g5[iy+i] * g0[iz+i]; +s[11] += g2[ix+i] * g4[iy+i] * g1[iz+i]; +s[12] += g1[ix+i] * g6[iy+i] * g0[iz+i]; +s[13] += g0[ix+i] * g7[iy+i] * g0[iz+i]; +s[14] += g0[ix+i] * g6[iy+i] * g1[iz+i]; +s[15] += g1[ix+i] * g4[iy+i] * g2[iz+i]; +s[16] += g0[ix+i] * g5[iy+i] * g2[iz+i]; +s[17] += g0[ix+i] * g4[iy+i] * g3[iz+i]; +s[18] += g3[ix+i] * g0[iy+i] * g4[iz+i]; +s[19] += g2[ix+i] * g1[iy+i] * g4[iz+i]; +s[20] += g2[ix+i] * g0[iy+i] * g5[iz+i]; +s[21] += g1[ix+i] * g2[iy+i] * g4[iz+i]; +s[22] += g0[ix+i] * g3[iy+i] * g4[iz+i]; +s[23] += g0[ix+i] * g2[iy+i] * g5[iz+i]; +s[24] += g1[ix+i] * g0[iy+i] * g6[iz+i]; +s[25] += g0[ix+i] * g1[iy+i] * g6[iz+i]; +s[26] += g0[ix+i] * g0[iy+i] * g7[iz+i]; +} +if (gout_empty) { +gout[n*12+0] = + s[11] - s[19]; +gout[n*12+1] = + s[18] - s[2]; +gout[n*12+2] = + s[1] - s[9]; +gout[n*12+3] = + s[0] + s[10] + s[20]; +gout[n*12+4] = + s[14] - s[22]; +gout[n*12+5] = + s[21] - s[5]; +gout[n*12+6] = + s[4] - s[12]; +gout[n*12+7] = + s[3] + s[13] + s[23]; +gout[n*12+8] = + s[17] - s[25]; +gout[n*12+9] = + s[24] - s[8]; +gout[n*12+10] = + s[7] - s[15]; +gout[n*12+11] = + s[6] + s[16] + s[26]; +} else { +gout[n*12+0] += + s[11] - s[19]; +gout[n*12+1] += + s[18] - s[2]; +gout[n*12+2] += + s[1] - s[9]; +gout[n*12+3] += + s[0] + s[10] + s[20]; +gout[n*12+4] += + s[14] - s[22]; +gout[n*12+5] += + s[21] - s[5]; +gout[n*12+6] += + s[4] - s[12]; +gout[n*12+7] += + s[3] + s[13] + s[23]; +gout[n*12+8] += + s[17] - s[25]; +gout[n*12+9] += + s[24] - s[8]; +gout[n*12+10] += + s[7] - s[15]; +gout[n*12+11] += + s[6] + s[16] + s[26]; +}}} +void int2e_ipspsp1_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) { +FINT ng[] = {2, 1, 0, 0, 3, 4, 1, 3}; +CINTall_2e_optimizer(opt, ng, atm, natm, bas, nbas, env); +} +CACHE_SIZE_T int2e_ipspsp1_cart(double *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {2, 1, 0, 0, 3, 4, 1, 3}; +CINTEnvVars envs; +CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout2e_int2e_ipspsp1; +return CINT2e_drv(out, dims, &envs, opt, cache, &c2s_cart_2e1); +} +CACHE_SIZE_T int2e_ipspsp1_sph(double *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {2, 1, 0, 0, 3, 4, 1, 3}; +CINTEnvVars envs; +CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout2e_int2e_ipspsp1; +return CINT2e_drv(out, dims, &envs, opt, cache, &c2s_sph_2e1); +} +CACHE_SIZE_T int2e_ipspsp1_spinor(double complex *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {2, 1, 0, 0, 3, 4, 1, 3}; +CINTEnvVars envs; +CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout2e_int2e_ipspsp1; +return CINT2e_spinor_drv(out, dims, &envs, opt, cache, &c2s_si_2e1, &c2s_sf_2e2); +} +ALL_CINT(int2e_ipspsp1) +ALL_CINT_FORTRAN_(int2e_ipspsp1) +void CINTgout2e_int2e_ip1spsp2(double *gout, +double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +FINT nf = envs->nf; +FINT nrys_roots = envs->nrys_roots; +FINT ix, iy, iz, i, n; +double *g0 = g; +double *g1 = g0 + envs->g_size * 3; +double *g2 = g1 + envs->g_size * 3; +double *g3 = g2 + envs->g_size * 3; +double *g4 = g3 + envs->g_size * 3; +double *g5 = g4 + envs->g_size * 3; +double *g6 = g5 + envs->g_size * 3; +double *g7 = g6 + envs->g_size * 3; +G2E_D_L(g1, g0, envs->i_l+1, envs->j_l+0, envs->k_l+1, envs->l_l+0); +G2E_D_K(g2, g0, envs->i_l+1, envs->j_l+0, envs->k_l+0, envs->l_l); +G2E_D_K(g3, g1, envs->i_l+1, envs->j_l+0, envs->k_l+0, envs->l_l); +G2E_D_I(g4, g0, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); +G2E_D_I(g5, g1, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); +G2E_D_I(g6, g2, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); +G2E_D_I(g7, g3, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); +double s[27]; +for (n = 0; n < nf; n++) { +ix = idx[0+n*3]; +iy = idx[1+n*3]; +iz = idx[2+n*3]; +for (i = 0; i < 27; i++) { s[i] = 0; } +for (i = 0; i < nrys_roots; i++) { +s[0] += g7[ix+i] * g0[iy+i] * g0[iz+i]; +s[1] += g6[ix+i] * g1[iy+i] * g0[iz+i]; +s[2] += g6[ix+i] * g0[iy+i] * g1[iz+i]; +s[3] += g5[ix+i] * g2[iy+i] * g0[iz+i]; +s[4] += g4[ix+i] * g3[iy+i] * g0[iz+i]; +s[5] += g4[ix+i] * g2[iy+i] * g1[iz+i]; +s[6] += g5[ix+i] * g0[iy+i] * g2[iz+i]; +s[7] += g4[ix+i] * g1[iy+i] * g2[iz+i]; +s[8] += g4[ix+i] * g0[iy+i] * g3[iz+i]; +s[9] += g3[ix+i] * g4[iy+i] * g0[iz+i]; +s[10] += g2[ix+i] * g5[iy+i] * g0[iz+i]; +s[11] += g2[ix+i] * g4[iy+i] * g1[iz+i]; +s[12] += g1[ix+i] * g6[iy+i] * g0[iz+i]; +s[13] += g0[ix+i] * g7[iy+i] * g0[iz+i]; +s[14] += g0[ix+i] * g6[iy+i] * g1[iz+i]; +s[15] += g1[ix+i] * g4[iy+i] * g2[iz+i]; +s[16] += g0[ix+i] * g5[iy+i] * g2[iz+i]; +s[17] += g0[ix+i] * g4[iy+i] * g3[iz+i]; +s[18] += g3[ix+i] * g0[iy+i] * g4[iz+i]; +s[19] += g2[ix+i] * g1[iy+i] * g4[iz+i]; +s[20] += g2[ix+i] * g0[iy+i] * g5[iz+i]; +s[21] += g1[ix+i] * g2[iy+i] * g4[iz+i]; +s[22] += g0[ix+i] * g3[iy+i] * g4[iz+i]; +s[23] += g0[ix+i] * g2[iy+i] * g5[iz+i]; +s[24] += g1[ix+i] * g0[iy+i] * g6[iz+i]; +s[25] += g0[ix+i] * g1[iy+i] * g6[iz+i]; +s[26] += g0[ix+i] * g0[iy+i] * g7[iz+i]; +} +if (gout_empty) { +gout[n*12+0] = + s[5] - s[7]; +gout[n*12+1] = + s[6] - s[2]; +gout[n*12+2] = + s[1] - s[3]; +gout[n*12+3] = + s[0] + s[4] + s[8]; +gout[n*12+4] = + s[14] - s[16]; +gout[n*12+5] = + s[15] - s[11]; +gout[n*12+6] = + s[10] - s[12]; +gout[n*12+7] = + s[9] + s[13] + s[17]; +gout[n*12+8] = + s[23] - s[25]; +gout[n*12+9] = + s[24] - s[20]; +gout[n*12+10] = + s[19] - s[21]; +gout[n*12+11] = + s[18] + s[22] + s[26]; +} else { +gout[n*12+0] += + s[5] - s[7]; +gout[n*12+1] += + s[6] - s[2]; +gout[n*12+2] += + s[1] - s[3]; +gout[n*12+3] += + s[0] + s[4] + s[8]; +gout[n*12+4] += + s[14] - s[16]; +gout[n*12+5] += + s[15] - s[11]; +gout[n*12+6] += + s[10] - s[12]; +gout[n*12+7] += + s[9] + s[13] + s[17]; +gout[n*12+8] += + s[23] - s[25]; +gout[n*12+9] += + s[24] - s[20]; +gout[n*12+10] += + s[19] - s[21]; +gout[n*12+11] += + s[18] + s[22] + s[26]; +}}} +void int2e_ip1spsp2_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) { +FINT ng[] = {1, 0, 1, 1, 3, 1, 4, 3}; +CINTall_2e_optimizer(opt, ng, atm, natm, bas, nbas, env); +} +CACHE_SIZE_T int2e_ip1spsp2_cart(double *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {1, 0, 1, 1, 3, 1, 4, 3}; +CINTEnvVars envs; +CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout2e_int2e_ip1spsp2; +return CINT2e_drv(out, dims, &envs, opt, cache, &c2s_cart_2e1); +} +CACHE_SIZE_T int2e_ip1spsp2_sph(double *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {1, 0, 1, 1, 3, 1, 4, 3}; +CINTEnvVars envs; +CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout2e_int2e_ip1spsp2; +return CINT2e_drv(out, dims, &envs, opt, cache, &c2s_sph_2e1); +} +CACHE_SIZE_T int2e_ip1spsp2_spinor(double complex *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {1, 0, 1, 1, 3, 1, 4, 3}; +CINTEnvVars envs; +CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout2e_int2e_ip1spsp2; +return CINT2e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_2e1, &c2s_si_2e2); +} +ALL_CINT(int2e_ip1spsp2) +ALL_CINT_FORTRAN_(int2e_ip1spsp2) +void CINTgout2e_int2e_ipspsp1spsp2(double *gout, +double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +FINT nf = envs->nf; +FINT nrys_roots = envs->nrys_roots; +FINT ix, iy, iz, i, n; +double *g0 = g; +double *g1 = g0 + envs->g_size * 3; +double *g2 = g1 + envs->g_size * 3; +double *g3 = g2 + envs->g_size * 3; +double *g4 = g3 + envs->g_size * 3; +double *g5 = g4 + envs->g_size * 3; +double *g6 = g5 + envs->g_size * 3; +double *g7 = g6 + envs->g_size * 3; +double *g8 = g7 + envs->g_size * 3; +double *g9 = g8 + envs->g_size * 3; +double *g10 = g9 + envs->g_size * 3; +double *g11 = g10 + envs->g_size * 3; +double *g12 = g11 + envs->g_size * 3; +double *g13 = g12 + envs->g_size * 3; +double *g14 = g13 + envs->g_size * 3; +double *g15 = g14 + envs->g_size * 3; +double *g16 = g15 + envs->g_size * 3; +double *g17 = g16 + envs->g_size * 3; +double *g18 = g17 + envs->g_size * 3; +double *g19 = g18 + envs->g_size * 3; +double *g20 = g19 + envs->g_size * 3; +double *g21 = g20 + envs->g_size * 3; +double *g22 = g21 + envs->g_size * 3; +double *g23 = g22 + envs->g_size * 3; +double *g24 = g23 + envs->g_size * 3; +double *g25 = g24 + envs->g_size * 3; +double *g26 = g25 + envs->g_size * 3; +double *g27 = g26 + envs->g_size * 3; +double *g28 = g27 + envs->g_size * 3; +double *g29 = g28 + envs->g_size * 3; +double *g30 = g29 + envs->g_size * 3; +double *g31 = g30 + envs->g_size * 3; +G2E_D_L(g1, g0, envs->i_l+2, envs->j_l+1, envs->k_l+1, envs->l_l+0); +G2E_D_K(g2, g0, envs->i_l+2, envs->j_l+1, envs->k_l+0, envs->l_l); +G2E_D_K(g3, g1, envs->i_l+2, envs->j_l+1, envs->k_l+0, envs->l_l); +G2E_D_J(g4, g0, envs->i_l+2, envs->j_l+0, envs->k_l, envs->l_l); +G2E_D_J(g5, g1, envs->i_l+2, envs->j_l+0, envs->k_l, envs->l_l); +G2E_D_J(g6, g2, envs->i_l+2, envs->j_l+0, envs->k_l, envs->l_l); +G2E_D_J(g7, g3, envs->i_l+2, envs->j_l+0, envs->k_l, envs->l_l); +G2E_D_I(g8, g0, envs->i_l+1, envs->j_l, envs->k_l, envs->l_l); +G2E_D_I(g9, g1, envs->i_l+1, envs->j_l, envs->k_l, envs->l_l); +G2E_D_I(g10, g2, envs->i_l+1, envs->j_l, envs->k_l, envs->l_l); +G2E_D_I(g11, g3, envs->i_l+1, envs->j_l, envs->k_l, envs->l_l); +G2E_D_I(g12, g4, envs->i_l+1, envs->j_l, envs->k_l, envs->l_l); +G2E_D_I(g13, g5, envs->i_l+1, envs->j_l, envs->k_l, envs->l_l); +G2E_D_I(g14, g6, envs->i_l+1, envs->j_l, envs->k_l, envs->l_l); +G2E_D_I(g15, g7, envs->i_l+1, envs->j_l, envs->k_l, envs->l_l); +G2E_D_I(g16, g0, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); +G2E_D_I(g17, g1, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); +G2E_D_I(g18, g2, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); +G2E_D_I(g19, g3, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); +G2E_D_I(g20, g4, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); +G2E_D_I(g21, g5, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); +G2E_D_I(g22, g6, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); +G2E_D_I(g23, g7, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); +G2E_D_I(g24, g8, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); +G2E_D_I(g25, g9, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); +G2E_D_I(g26, g10, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); +G2E_D_I(g27, g11, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); +G2E_D_I(g28, g12, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); +G2E_D_I(g29, g13, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); +G2E_D_I(g30, g14, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); +G2E_D_I(g31, g15, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); +double s[243]; +for (n = 0; n < nf; n++) { +ix = idx[0+n*3]; +iy = idx[1+n*3]; +iz = idx[2+n*3]; +for (i = 0; i < 243; i++) { s[i] = 0; } +for (i = 0; i < nrys_roots; i++) { +s[0] += g31[ix+i] * g0[iy+i] * g0[iz+i]; +s[1] += g30[ix+i] * g1[iy+i] * g0[iz+i]; +s[2] += g30[ix+i] * g0[iy+i] * g1[iz+i]; +s[3] += g29[ix+i] * g2[iy+i] * g0[iz+i]; +s[4] += g28[ix+i] * g3[iy+i] * g0[iz+i]; +s[5] += g28[ix+i] * g2[iy+i] * g1[iz+i]; +s[6] += g29[ix+i] * g0[iy+i] * g2[iz+i]; +s[7] += g28[ix+i] * g1[iy+i] * g2[iz+i]; +s[8] += g28[ix+i] * g0[iy+i] * g3[iz+i]; +s[9] += g27[ix+i] * g4[iy+i] * g0[iz+i]; +s[10] += g26[ix+i] * g5[iy+i] * g0[iz+i]; +s[11] += g26[ix+i] * g4[iy+i] * g1[iz+i]; +s[12] += g25[ix+i] * g6[iy+i] * g0[iz+i]; +s[13] += g24[ix+i] * g7[iy+i] * g0[iz+i]; +s[14] += g24[ix+i] * g6[iy+i] * g1[iz+i]; +s[15] += g25[ix+i] * g4[iy+i] * g2[iz+i]; +s[16] += g24[ix+i] * g5[iy+i] * g2[iz+i]; +s[17] += g24[ix+i] * g4[iy+i] * g3[iz+i]; +s[18] += g27[ix+i] * g0[iy+i] * g4[iz+i]; +s[19] += g26[ix+i] * g1[iy+i] * g4[iz+i]; +s[20] += g26[ix+i] * g0[iy+i] * g5[iz+i]; +s[21] += g25[ix+i] * g2[iy+i] * g4[iz+i]; +s[22] += g24[ix+i] * g3[iy+i] * g4[iz+i]; +s[23] += g24[ix+i] * g2[iy+i] * g5[iz+i]; +s[24] += g25[ix+i] * g0[iy+i] * g6[iz+i]; +s[25] += g24[ix+i] * g1[iy+i] * g6[iz+i]; +s[26] += g24[ix+i] * g0[iy+i] * g7[iz+i]; +s[27] += g23[ix+i] * g8[iy+i] * g0[iz+i]; +s[28] += g22[ix+i] * g9[iy+i] * g0[iz+i]; +s[29] += g22[ix+i] * g8[iy+i] * g1[iz+i]; +s[30] += g21[ix+i] * g10[iy+i] * g0[iz+i]; +s[31] += g20[ix+i] * g11[iy+i] * g0[iz+i]; +s[32] += g20[ix+i] * g10[iy+i] * g1[iz+i]; +s[33] += g21[ix+i] * g8[iy+i] * g2[iz+i]; +s[34] += g20[ix+i] * g9[iy+i] * g2[iz+i]; +s[35] += g20[ix+i] * g8[iy+i] * g3[iz+i]; +s[36] += g19[ix+i] * g12[iy+i] * g0[iz+i]; +s[37] += g18[ix+i] * g13[iy+i] * g0[iz+i]; +s[38] += g18[ix+i] * g12[iy+i] * g1[iz+i]; +s[39] += g17[ix+i] * g14[iy+i] * g0[iz+i]; +s[40] += g16[ix+i] * g15[iy+i] * g0[iz+i]; +s[41] += g16[ix+i] * g14[iy+i] * g1[iz+i]; +s[42] += g17[ix+i] * g12[iy+i] * g2[iz+i]; +s[43] += g16[ix+i] * g13[iy+i] * g2[iz+i]; +s[44] += g16[ix+i] * g12[iy+i] * g3[iz+i]; +s[45] += g19[ix+i] * g8[iy+i] * g4[iz+i]; +s[46] += g18[ix+i] * g9[iy+i] * g4[iz+i]; +s[47] += g18[ix+i] * g8[iy+i] * g5[iz+i]; +s[48] += g17[ix+i] * g10[iy+i] * g4[iz+i]; +s[49] += g16[ix+i] * g11[iy+i] * g4[iz+i]; +s[50] += g16[ix+i] * g10[iy+i] * g5[iz+i]; +s[51] += g17[ix+i] * g8[iy+i] * g6[iz+i]; +s[52] += g16[ix+i] * g9[iy+i] * g6[iz+i]; +s[53] += g16[ix+i] * g8[iy+i] * g7[iz+i]; +s[54] += g23[ix+i] * g0[iy+i] * g8[iz+i]; +s[55] += g22[ix+i] * g1[iy+i] * g8[iz+i]; +s[56] += g22[ix+i] * g0[iy+i] * g9[iz+i]; +s[57] += g21[ix+i] * g2[iy+i] * g8[iz+i]; +s[58] += g20[ix+i] * g3[iy+i] * g8[iz+i]; +s[59] += g20[ix+i] * g2[iy+i] * g9[iz+i]; +s[60] += g21[ix+i] * g0[iy+i] * g10[iz+i]; +s[61] += g20[ix+i] * g1[iy+i] * g10[iz+i]; +s[62] += g20[ix+i] * g0[iy+i] * g11[iz+i]; +s[63] += g19[ix+i] * g4[iy+i] * g8[iz+i]; +s[64] += g18[ix+i] * g5[iy+i] * g8[iz+i]; +s[65] += g18[ix+i] * g4[iy+i] * g9[iz+i]; +s[66] += g17[ix+i] * g6[iy+i] * g8[iz+i]; +s[67] += g16[ix+i] * g7[iy+i] * g8[iz+i]; +s[68] += g16[ix+i] * g6[iy+i] * g9[iz+i]; +s[69] += g17[ix+i] * g4[iy+i] * g10[iz+i]; +s[70] += g16[ix+i] * g5[iy+i] * g10[iz+i]; +s[71] += g16[ix+i] * g4[iy+i] * g11[iz+i]; +s[72] += g19[ix+i] * g0[iy+i] * g12[iz+i]; +s[73] += g18[ix+i] * g1[iy+i] * g12[iz+i]; +s[74] += g18[ix+i] * g0[iy+i] * g13[iz+i]; +s[75] += g17[ix+i] * g2[iy+i] * g12[iz+i]; +s[76] += g16[ix+i] * g3[iy+i] * g12[iz+i]; +s[77] += g16[ix+i] * g2[iy+i] * g13[iz+i]; +s[78] += g17[ix+i] * g0[iy+i] * g14[iz+i]; +s[79] += g16[ix+i] * g1[iy+i] * g14[iz+i]; +s[80] += g16[ix+i] * g0[iy+i] * g15[iz+i]; +s[81] += g15[ix+i] * g16[iy+i] * g0[iz+i]; +s[82] += g14[ix+i] * g17[iy+i] * g0[iz+i]; +s[83] += g14[ix+i] * g16[iy+i] * g1[iz+i]; +s[84] += g13[ix+i] * g18[iy+i] * g0[iz+i]; +s[85] += g12[ix+i] * g19[iy+i] * g0[iz+i]; +s[86] += g12[ix+i] * g18[iy+i] * g1[iz+i]; +s[87] += g13[ix+i] * g16[iy+i] * g2[iz+i]; +s[88] += g12[ix+i] * g17[iy+i] * g2[iz+i]; +s[89] += g12[ix+i] * g16[iy+i] * g3[iz+i]; +s[90] += g11[ix+i] * g20[iy+i] * g0[iz+i]; +s[91] += g10[ix+i] * g21[iy+i] * g0[iz+i]; +s[92] += g10[ix+i] * g20[iy+i] * g1[iz+i]; +s[93] += g9[ix+i] * g22[iy+i] * g0[iz+i]; +s[94] += g8[ix+i] * g23[iy+i] * g0[iz+i]; +s[95] += g8[ix+i] * g22[iy+i] * g1[iz+i]; +s[96] += g9[ix+i] * g20[iy+i] * g2[iz+i]; +s[97] += g8[ix+i] * g21[iy+i] * g2[iz+i]; +s[98] += g8[ix+i] * g20[iy+i] * g3[iz+i]; +s[99] += g11[ix+i] * g16[iy+i] * g4[iz+i]; +s[100] += g10[ix+i] * g17[iy+i] * g4[iz+i]; +s[101] += g10[ix+i] * g16[iy+i] * g5[iz+i]; +s[102] += g9[ix+i] * g18[iy+i] * g4[iz+i]; +s[103] += g8[ix+i] * g19[iy+i] * g4[iz+i]; +s[104] += g8[ix+i] * g18[iy+i] * g5[iz+i]; +s[105] += g9[ix+i] * g16[iy+i] * g6[iz+i]; +s[106] += g8[ix+i] * g17[iy+i] * g6[iz+i]; +s[107] += g8[ix+i] * g16[iy+i] * g7[iz+i]; +s[108] += g7[ix+i] * g24[iy+i] * g0[iz+i]; +s[109] += g6[ix+i] * g25[iy+i] * g0[iz+i]; +s[110] += g6[ix+i] * g24[iy+i] * g1[iz+i]; +s[111] += g5[ix+i] * g26[iy+i] * g0[iz+i]; +s[112] += g4[ix+i] * g27[iy+i] * g0[iz+i]; +s[113] += g4[ix+i] * g26[iy+i] * g1[iz+i]; +s[114] += g5[ix+i] * g24[iy+i] * g2[iz+i]; +s[115] += g4[ix+i] * g25[iy+i] * g2[iz+i]; +s[116] += g4[ix+i] * g24[iy+i] * g3[iz+i]; +s[117] += g3[ix+i] * g28[iy+i] * g0[iz+i]; +s[118] += g2[ix+i] * g29[iy+i] * g0[iz+i]; +s[119] += g2[ix+i] * g28[iy+i] * g1[iz+i]; +s[120] += g1[ix+i] * g30[iy+i] * g0[iz+i]; +s[121] += g0[ix+i] * g31[iy+i] * g0[iz+i]; +s[122] += g0[ix+i] * g30[iy+i] * g1[iz+i]; +s[123] += g1[ix+i] * g28[iy+i] * g2[iz+i]; +s[124] += g0[ix+i] * g29[iy+i] * g2[iz+i]; +s[125] += g0[ix+i] * g28[iy+i] * g3[iz+i]; +s[126] += g3[ix+i] * g24[iy+i] * g4[iz+i]; +s[127] += g2[ix+i] * g25[iy+i] * g4[iz+i]; +s[128] += g2[ix+i] * g24[iy+i] * g5[iz+i]; +s[129] += g1[ix+i] * g26[iy+i] * g4[iz+i]; +s[130] += g0[ix+i] * g27[iy+i] * g4[iz+i]; +s[131] += g0[ix+i] * g26[iy+i] * g5[iz+i]; +s[132] += g1[ix+i] * g24[iy+i] * g6[iz+i]; +s[133] += g0[ix+i] * g25[iy+i] * g6[iz+i]; +s[134] += g0[ix+i] * g24[iy+i] * g7[iz+i]; +s[135] += g7[ix+i] * g16[iy+i] * g8[iz+i]; +s[136] += g6[ix+i] * g17[iy+i] * g8[iz+i]; +s[137] += g6[ix+i] * g16[iy+i] * g9[iz+i]; +s[138] += g5[ix+i] * g18[iy+i] * g8[iz+i]; +s[139] += g4[ix+i] * g19[iy+i] * g8[iz+i]; +s[140] += g4[ix+i] * g18[iy+i] * g9[iz+i]; +s[141] += g5[ix+i] * g16[iy+i] * g10[iz+i]; +s[142] += g4[ix+i] * g17[iy+i] * g10[iz+i]; +s[143] += g4[ix+i] * g16[iy+i] * g11[iz+i]; +s[144] += g3[ix+i] * g20[iy+i] * g8[iz+i]; +s[145] += g2[ix+i] * g21[iy+i] * g8[iz+i]; +s[146] += g2[ix+i] * g20[iy+i] * g9[iz+i]; +s[147] += g1[ix+i] * g22[iy+i] * g8[iz+i]; +s[148] += g0[ix+i] * g23[iy+i] * g8[iz+i]; +s[149] += g0[ix+i] * g22[iy+i] * g9[iz+i]; +s[150] += g1[ix+i] * g20[iy+i] * g10[iz+i]; +s[151] += g0[ix+i] * g21[iy+i] * g10[iz+i]; +s[152] += g0[ix+i] * g20[iy+i] * g11[iz+i]; +s[153] += g3[ix+i] * g16[iy+i] * g12[iz+i]; +s[154] += g2[ix+i] * g17[iy+i] * g12[iz+i]; +s[155] += g2[ix+i] * g16[iy+i] * g13[iz+i]; +s[156] += g1[ix+i] * g18[iy+i] * g12[iz+i]; +s[157] += g0[ix+i] * g19[iy+i] * g12[iz+i]; +s[158] += g0[ix+i] * g18[iy+i] * g13[iz+i]; +s[159] += g1[ix+i] * g16[iy+i] * g14[iz+i]; +s[160] += g0[ix+i] * g17[iy+i] * g14[iz+i]; +s[161] += g0[ix+i] * g16[iy+i] * g15[iz+i]; +s[162] += g15[ix+i] * g0[iy+i] * g16[iz+i]; +s[163] += g14[ix+i] * g1[iy+i] * g16[iz+i]; +s[164] += g14[ix+i] * g0[iy+i] * g17[iz+i]; +s[165] += g13[ix+i] * g2[iy+i] * g16[iz+i]; +s[166] += g12[ix+i] * g3[iy+i] * g16[iz+i]; +s[167] += g12[ix+i] * g2[iy+i] * g17[iz+i]; +s[168] += g13[ix+i] * g0[iy+i] * g18[iz+i]; +s[169] += g12[ix+i] * g1[iy+i] * g18[iz+i]; +s[170] += g12[ix+i] * g0[iy+i] * g19[iz+i]; +s[171] += g11[ix+i] * g4[iy+i] * g16[iz+i]; +s[172] += g10[ix+i] * g5[iy+i] * g16[iz+i]; +s[173] += g10[ix+i] * g4[iy+i] * g17[iz+i]; +s[174] += g9[ix+i] * g6[iy+i] * g16[iz+i]; +s[175] += g8[ix+i] * g7[iy+i] * g16[iz+i]; +s[176] += g8[ix+i] * g6[iy+i] * g17[iz+i]; +s[177] += g9[ix+i] * g4[iy+i] * g18[iz+i]; +s[178] += g8[ix+i] * g5[iy+i] * g18[iz+i]; +s[179] += g8[ix+i] * g4[iy+i] * g19[iz+i]; +s[180] += g11[ix+i] * g0[iy+i] * g20[iz+i]; +s[181] += g10[ix+i] * g1[iy+i] * g20[iz+i]; +s[182] += g10[ix+i] * g0[iy+i] * g21[iz+i]; +s[183] += g9[ix+i] * g2[iy+i] * g20[iz+i]; +s[184] += g8[ix+i] * g3[iy+i] * g20[iz+i]; +s[185] += g8[ix+i] * g2[iy+i] * g21[iz+i]; +s[186] += g9[ix+i] * g0[iy+i] * g22[iz+i]; +s[187] += g8[ix+i] * g1[iy+i] * g22[iz+i]; +s[188] += g8[ix+i] * g0[iy+i] * g23[iz+i]; +s[189] += g7[ix+i] * g8[iy+i] * g16[iz+i]; +s[190] += g6[ix+i] * g9[iy+i] * g16[iz+i]; +s[191] += g6[ix+i] * g8[iy+i] * g17[iz+i]; +s[192] += g5[ix+i] * g10[iy+i] * g16[iz+i]; +s[193] += g4[ix+i] * g11[iy+i] * g16[iz+i]; +s[194] += g4[ix+i] * g10[iy+i] * g17[iz+i]; +s[195] += g5[ix+i] * g8[iy+i] * g18[iz+i]; +s[196] += g4[ix+i] * g9[iy+i] * g18[iz+i]; +s[197] += g4[ix+i] * g8[iy+i] * g19[iz+i]; +s[198] += g3[ix+i] * g12[iy+i] * g16[iz+i]; +s[199] += g2[ix+i] * g13[iy+i] * g16[iz+i]; +s[200] += g2[ix+i] * g12[iy+i] * g17[iz+i]; +s[201] += g1[ix+i] * g14[iy+i] * g16[iz+i]; +s[202] += g0[ix+i] * g15[iy+i] * g16[iz+i]; +s[203] += g0[ix+i] * g14[iy+i] * g17[iz+i]; +s[204] += g1[ix+i] * g12[iy+i] * g18[iz+i]; +s[205] += g0[ix+i] * g13[iy+i] * g18[iz+i]; +s[206] += g0[ix+i] * g12[iy+i] * g19[iz+i]; +s[207] += g3[ix+i] * g8[iy+i] * g20[iz+i]; +s[208] += g2[ix+i] * g9[iy+i] * g20[iz+i]; +s[209] += g2[ix+i] * g8[iy+i] * g21[iz+i]; +s[210] += g1[ix+i] * g10[iy+i] * g20[iz+i]; +s[211] += g0[ix+i] * g11[iy+i] * g20[iz+i]; +s[212] += g0[ix+i] * g10[iy+i] * g21[iz+i]; +s[213] += g1[ix+i] * g8[iy+i] * g22[iz+i]; +s[214] += g0[ix+i] * g9[iy+i] * g22[iz+i]; +s[215] += g0[ix+i] * g8[iy+i] * g23[iz+i]; +s[216] += g7[ix+i] * g0[iy+i] * g24[iz+i]; +s[217] += g6[ix+i] * g1[iy+i] * g24[iz+i]; +s[218] += g6[ix+i] * g0[iy+i] * g25[iz+i]; +s[219] += g5[ix+i] * g2[iy+i] * g24[iz+i]; +s[220] += g4[ix+i] * g3[iy+i] * g24[iz+i]; +s[221] += g4[ix+i] * g2[iy+i] * g25[iz+i]; +s[222] += g5[ix+i] * g0[iy+i] * g26[iz+i]; +s[223] += g4[ix+i] * g1[iy+i] * g26[iz+i]; +s[224] += g4[ix+i] * g0[iy+i] * g27[iz+i]; +s[225] += g3[ix+i] * g4[iy+i] * g24[iz+i]; +s[226] += g2[ix+i] * g5[iy+i] * g24[iz+i]; +s[227] += g2[ix+i] * g4[iy+i] * g25[iz+i]; +s[228] += g1[ix+i] * g6[iy+i] * g24[iz+i]; +s[229] += g0[ix+i] * g7[iy+i] * g24[iz+i]; +s[230] += g0[ix+i] * g6[iy+i] * g25[iz+i]; +s[231] += g1[ix+i] * g4[iy+i] * g26[iz+i]; +s[232] += g0[ix+i] * g5[iy+i] * g26[iz+i]; +s[233] += g0[ix+i] * g4[iy+i] * g27[iz+i]; +s[234] += g3[ix+i] * g0[iy+i] * g28[iz+i]; +s[235] += g2[ix+i] * g1[iy+i] * g28[iz+i]; +s[236] += g2[ix+i] * g0[iy+i] * g29[iz+i]; +s[237] += g1[ix+i] * g2[iy+i] * g28[iz+i]; +s[238] += g0[ix+i] * g3[iy+i] * g28[iz+i]; +s[239] += g0[ix+i] * g2[iy+i] * g29[iz+i]; +s[240] += g1[ix+i] * g0[iy+i] * g30[iz+i]; +s[241] += g0[ix+i] * g1[iy+i] * g30[iz+i]; +s[242] += g0[ix+i] * g0[iy+i] * g31[iz+i]; +} +if (gout_empty) { +gout[n*48+0] = + s[104] - s[176] - s[106] + s[178]; +gout[n*48+1] = + s[167] - s[23] - s[169] + s[25]; +gout[n*48+2] = + s[14] - s[86] - s[16] + s[88]; +gout[n*48+3] = + s[5] + s[95] + s[185] - s[7] - s[97] - s[187]; +gout[n*48+4] = + s[105] - s[177] - s[101] + s[173]; +gout[n*48+5] = + s[168] - s[24] - s[164] + s[20]; +gout[n*48+6] = + s[15] - s[87] - s[11] + s[83]; +gout[n*48+7] = + s[6] + s[96] + s[186] - s[2] - s[92] - s[182]; +gout[n*48+8] = + s[100] - s[172] - s[102] + s[174]; +gout[n*48+9] = + s[163] - s[19] - s[165] + s[21]; +gout[n*48+10] = + s[10] - s[82] - s[12] + s[84]; +gout[n*48+11] = + s[1] + s[91] + s[181] - s[3] - s[93] - s[183]; +gout[n*48+12] = + s[99] - s[171] + s[103] - s[175] + s[107] - s[179]; +gout[n*48+13] = + s[162] - s[18] + s[166] - s[22] + s[170] - s[26]; +gout[n*48+14] = + s[9] - s[81] + s[13] - s[85] + s[17] - s[89]; +gout[n*48+15] = + s[0] + s[90] + s[180] + s[4] + s[94] + s[184] + s[8] + s[98] + s[188]; +gout[n*48+16] = + s[131] - s[203] - s[133] + s[205]; +gout[n*48+17] = + s[194] - s[50] - s[196] + s[52]; +gout[n*48+18] = + s[41] - s[113] - s[43] + s[115]; +gout[n*48+19] = + s[32] + s[122] + s[212] - s[34] - s[124] - s[214]; +gout[n*48+20] = + s[132] - s[204] - s[128] + s[200]; +gout[n*48+21] = + s[195] - s[51] - s[191] + s[47]; +gout[n*48+22] = + s[42] - s[114] - s[38] + s[110]; +gout[n*48+23] = + s[33] + s[123] + s[213] - s[29] - s[119] - s[209]; +gout[n*48+24] = + s[127] - s[199] - s[129] + s[201]; +gout[n*48+25] = + s[190] - s[46] - s[192] + s[48]; +gout[n*48+26] = + s[37] - s[109] - s[39] + s[111]; +gout[n*48+27] = + s[28] + s[118] + s[208] - s[30] - s[120] - s[210]; +gout[n*48+28] = + s[126] - s[198] + s[130] - s[202] + s[134] - s[206]; +gout[n*48+29] = + s[189] - s[45] + s[193] - s[49] + s[197] - s[53]; +gout[n*48+30] = + s[36] - s[108] + s[40] - s[112] + s[44] - s[116]; +gout[n*48+31] = + s[27] + s[117] + s[207] + s[31] + s[121] + s[211] + s[35] + s[125] + s[215]; +gout[n*48+32] = + s[158] - s[230] - s[160] + s[232]; +gout[n*48+33] = + s[221] - s[77] - s[223] + s[79]; +gout[n*48+34] = + s[68] - s[140] - s[70] + s[142]; +gout[n*48+35] = + s[59] + s[149] + s[239] - s[61] - s[151] - s[241]; +gout[n*48+36] = + s[159] - s[231] - s[155] + s[227]; +gout[n*48+37] = + s[222] - s[78] - s[218] + s[74]; +gout[n*48+38] = + s[69] - s[141] - s[65] + s[137]; +gout[n*48+39] = + s[60] + s[150] + s[240] - s[56] - s[146] - s[236]; +gout[n*48+40] = + s[154] - s[226] - s[156] + s[228]; +gout[n*48+41] = + s[217] - s[73] - s[219] + s[75]; +gout[n*48+42] = + s[64] - s[136] - s[66] + s[138]; +gout[n*48+43] = + s[55] + s[145] + s[235] - s[57] - s[147] - s[237]; +gout[n*48+44] = + s[153] - s[225] + s[157] - s[229] + s[161] - s[233]; +gout[n*48+45] = + s[216] - s[72] + s[220] - s[76] + s[224] - s[80]; +gout[n*48+46] = + s[63] - s[135] + s[67] - s[139] + s[71] - s[143]; +gout[n*48+47] = + s[54] + s[144] + s[234] + s[58] + s[148] + s[238] + s[62] + s[152] + s[242]; +} else { +gout[n*48+0] += + s[104] - s[176] - s[106] + s[178]; +gout[n*48+1] += + s[167] - s[23] - s[169] + s[25]; +gout[n*48+2] += + s[14] - s[86] - s[16] + s[88]; +gout[n*48+3] += + s[5] + s[95] + s[185] - s[7] - s[97] - s[187]; +gout[n*48+4] += + s[105] - s[177] - s[101] + s[173]; +gout[n*48+5] += + s[168] - s[24] - s[164] + s[20]; +gout[n*48+6] += + s[15] - s[87] - s[11] + s[83]; +gout[n*48+7] += + s[6] + s[96] + s[186] - s[2] - s[92] - s[182]; +gout[n*48+8] += + s[100] - s[172] - s[102] + s[174]; +gout[n*48+9] += + s[163] - s[19] - s[165] + s[21]; +gout[n*48+10] += + s[10] - s[82] - s[12] + s[84]; +gout[n*48+11] += + s[1] + s[91] + s[181] - s[3] - s[93] - s[183]; +gout[n*48+12] += + s[99] - s[171] + s[103] - s[175] + s[107] - s[179]; +gout[n*48+13] += + s[162] - s[18] + s[166] - s[22] + s[170] - s[26]; +gout[n*48+14] += + s[9] - s[81] + s[13] - s[85] + s[17] - s[89]; +gout[n*48+15] += + s[0] + s[90] + s[180] + s[4] + s[94] + s[184] + s[8] + s[98] + s[188]; +gout[n*48+16] += + s[131] - s[203] - s[133] + s[205]; +gout[n*48+17] += + s[194] - s[50] - s[196] + s[52]; +gout[n*48+18] += + s[41] - s[113] - s[43] + s[115]; +gout[n*48+19] += + s[32] + s[122] + s[212] - s[34] - s[124] - s[214]; +gout[n*48+20] += + s[132] - s[204] - s[128] + s[200]; +gout[n*48+21] += + s[195] - s[51] - s[191] + s[47]; +gout[n*48+22] += + s[42] - s[114] - s[38] + s[110]; +gout[n*48+23] += + s[33] + s[123] + s[213] - s[29] - s[119] - s[209]; +gout[n*48+24] += + s[127] - s[199] - s[129] + s[201]; +gout[n*48+25] += + s[190] - s[46] - s[192] + s[48]; +gout[n*48+26] += + s[37] - s[109] - s[39] + s[111]; +gout[n*48+27] += + s[28] + s[118] + s[208] - s[30] - s[120] - s[210]; +gout[n*48+28] += + s[126] - s[198] + s[130] - s[202] + s[134] - s[206]; +gout[n*48+29] += + s[189] - s[45] + s[193] - s[49] + s[197] - s[53]; +gout[n*48+30] += + s[36] - s[108] + s[40] - s[112] + s[44] - s[116]; +gout[n*48+31] += + s[27] + s[117] + s[207] + s[31] + s[121] + s[211] + s[35] + s[125] + s[215]; +gout[n*48+32] += + s[158] - s[230] - s[160] + s[232]; +gout[n*48+33] += + s[221] - s[77] - s[223] + s[79]; +gout[n*48+34] += + s[68] - s[140] - s[70] + s[142]; +gout[n*48+35] += + s[59] + s[149] + s[239] - s[61] - s[151] - s[241]; +gout[n*48+36] += + s[159] - s[231] - s[155] + s[227]; +gout[n*48+37] += + s[222] - s[78] - s[218] + s[74]; +gout[n*48+38] += + s[69] - s[141] - s[65] + s[137]; +gout[n*48+39] += + s[60] + s[150] + s[240] - s[56] - s[146] - s[236]; +gout[n*48+40] += + s[154] - s[226] - s[156] + s[228]; +gout[n*48+41] += + s[217] - s[73] - s[219] + s[75]; +gout[n*48+42] += + s[64] - s[136] - s[66] + s[138]; +gout[n*48+43] += + s[55] + s[145] + s[235] - s[57] - s[147] - s[237]; +gout[n*48+44] += + s[153] - s[225] + s[157] - s[229] + s[161] - s[233]; +gout[n*48+45] += + s[216] - s[72] + s[220] - s[76] + s[224] - s[80]; +gout[n*48+46] += + s[63] - s[135] + s[67] - s[139] + s[71] - s[143]; +gout[n*48+47] += + s[54] + s[144] + s[234] + s[58] + s[148] + s[238] + s[62] + s[152] + s[242]; +}}} +void int2e_ipspsp1spsp2_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) { +FINT ng[] = {2, 1, 1, 1, 5, 4, 4, 3}; +CINTall_2e_optimizer(opt, ng, atm, natm, bas, nbas, env); +} +CACHE_SIZE_T int2e_ipspsp1spsp2_cart(double *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {2, 1, 1, 1, 5, 4, 4, 3}; +CINTEnvVars envs; +CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout2e_int2e_ipspsp1spsp2; +return CINT2e_drv(out, dims, &envs, opt, cache, &c2s_cart_2e1); +} +CACHE_SIZE_T int2e_ipspsp1spsp2_sph(double *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {2, 1, 1, 1, 5, 4, 4, 3}; +CINTEnvVars envs; +CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout2e_int2e_ipspsp1spsp2; +return CINT2e_drv(out, dims, &envs, opt, cache, &c2s_sph_2e1); +} +CACHE_SIZE_T int2e_ipspsp1spsp2_spinor(double complex *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {2, 1, 1, 1, 5, 4, 4, 3}; +CINTEnvVars envs; +CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout2e_int2e_ipspsp1spsp2; +return CINT2e_spinor_drv(out, dims, &envs, opt, cache, &c2s_si_2e1, &c2s_si_2e2); +} +ALL_CINT(int2e_ipspsp1spsp2) +ALL_CINT_FORTRAN_(int2e_ipspsp1spsp2) +void CINTgout2e_int2e_ipsrsr1(double *gout, +double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +FINT nf = envs->nf; +FINT nrys_roots = envs->nrys_roots; +FINT ix, iy, iz, i, n; +double *g0 = g; +double *g1 = g0 + envs->g_size * 3; +double *g2 = g1 + envs->g_size * 3; +double *g3 = g2 + envs->g_size * 3; +double *g4 = g3 + envs->g_size * 3; +double *g5 = g4 + envs->g_size * 3; +double *g6 = g5 + envs->g_size * 3; +double *g7 = g6 + envs->g_size * 3; +G2E_R_J(g1, g0, envs->i_l+2, envs->j_l+0, envs->k_l, envs->l_l); +G2E_D_I(g2, g0, envs->i_l+1, envs->j_l, envs->k_l, envs->l_l); +G2E_D_I(g3, g1, envs->i_l+1, envs->j_l, envs->k_l, envs->l_l); +G2E_R_I(g4, g0, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); +G2E_R_I(g5, g1, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); +G2E_R_I(g6, g2, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); +G2E_R_I(g7, g3, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); +double s[27]; +for (n = 0; n < nf; n++) { +ix = idx[0+n*3]; +iy = idx[1+n*3]; +iz = idx[2+n*3]; +for (i = 0; i < 27; i++) { s[i] = 0; } +for (i = 0; i < nrys_roots; i++) { +s[0] += g7[ix+i] * g0[iy+i] * g0[iz+i]; +s[1] += g6[ix+i] * g1[iy+i] * g0[iz+i]; +s[2] += g6[ix+i] * g0[iy+i] * g1[iz+i]; +s[3] += g5[ix+i] * g2[iy+i] * g0[iz+i]; +s[4] += g4[ix+i] * g3[iy+i] * g0[iz+i]; +s[5] += g4[ix+i] * g2[iy+i] * g1[iz+i]; +s[6] += g5[ix+i] * g0[iy+i] * g2[iz+i]; +s[7] += g4[ix+i] * g1[iy+i] * g2[iz+i]; +s[8] += g4[ix+i] * g0[iy+i] * g3[iz+i]; +s[9] += g3[ix+i] * g4[iy+i] * g0[iz+i]; +s[10] += g2[ix+i] * g5[iy+i] * g0[iz+i]; +s[11] += g2[ix+i] * g4[iy+i] * g1[iz+i]; +s[12] += g1[ix+i] * g6[iy+i] * g0[iz+i]; +s[13] += g0[ix+i] * g7[iy+i] * g0[iz+i]; +s[14] += g0[ix+i] * g6[iy+i] * g1[iz+i]; +s[15] += g1[ix+i] * g4[iy+i] * g2[iz+i]; +s[16] += g0[ix+i] * g5[iy+i] * g2[iz+i]; +s[17] += g0[ix+i] * g4[iy+i] * g3[iz+i]; +s[18] += g3[ix+i] * g0[iy+i] * g4[iz+i]; +s[19] += g2[ix+i] * g1[iy+i] * g4[iz+i]; +s[20] += g2[ix+i] * g0[iy+i] * g5[iz+i]; +s[21] += g1[ix+i] * g2[iy+i] * g4[iz+i]; +s[22] += g0[ix+i] * g3[iy+i] * g4[iz+i]; +s[23] += g0[ix+i] * g2[iy+i] * g5[iz+i]; +s[24] += g1[ix+i] * g0[iy+i] * g6[iz+i]; +s[25] += g0[ix+i] * g1[iy+i] * g6[iz+i]; +s[26] += g0[ix+i] * g0[iy+i] * g7[iz+i]; +} +if (gout_empty) { +gout[n*12+0] = + s[11] - s[19]; +gout[n*12+1] = + s[18] - s[2]; +gout[n*12+2] = + s[1] - s[9]; +gout[n*12+3] = + s[0] + s[10] + s[20]; +gout[n*12+4] = + s[14] - s[22]; +gout[n*12+5] = + s[21] - s[5]; +gout[n*12+6] = + s[4] - s[12]; +gout[n*12+7] = + s[3] + s[13] + s[23]; +gout[n*12+8] = + s[17] - s[25]; +gout[n*12+9] = + s[24] - s[8]; +gout[n*12+10] = + s[7] - s[15]; +gout[n*12+11] = + s[6] + s[16] + s[26]; +} else { +gout[n*12+0] += + s[11] - s[19]; +gout[n*12+1] += + s[18] - s[2]; +gout[n*12+2] += + s[1] - s[9]; +gout[n*12+3] += + s[0] + s[10] + s[20]; +gout[n*12+4] += + s[14] - s[22]; +gout[n*12+5] += + s[21] - s[5]; +gout[n*12+6] += + s[4] - s[12]; +gout[n*12+7] += + s[3] + s[13] + s[23]; +gout[n*12+8] += + s[17] - s[25]; +gout[n*12+9] += + s[24] - s[8]; +gout[n*12+10] += + s[7] - s[15]; +gout[n*12+11] += + s[6] + s[16] + s[26]; +}}} +void int2e_ipsrsr1_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) { +FINT ng[] = {2, 1, 0, 0, 3, 4, 1, 3}; +CINTall_2e_optimizer(opt, ng, atm, natm, bas, nbas, env); +} +CACHE_SIZE_T int2e_ipsrsr1_cart(double *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {2, 1, 0, 0, 3, 4, 1, 3}; +CINTEnvVars envs; +CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout2e_int2e_ipsrsr1; +return CINT2e_drv(out, dims, &envs, opt, cache, &c2s_cart_2e1); +} +CACHE_SIZE_T int2e_ipsrsr1_sph(double *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {2, 1, 0, 0, 3, 4, 1, 3}; +CINTEnvVars envs; +CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout2e_int2e_ipsrsr1; +return CINT2e_drv(out, dims, &envs, opt, cache, &c2s_sph_2e1); +} +CACHE_SIZE_T int2e_ipsrsr1_spinor(double complex *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {2, 1, 0, 0, 3, 4, 1, 3}; +CINTEnvVars envs; +CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout2e_int2e_ipsrsr1; +return CINT2e_spinor_drv(out, dims, &envs, opt, cache, &c2s_si_2e1, &c2s_sf_2e2); +} +ALL_CINT(int2e_ipsrsr1) +ALL_CINT_FORTRAN_(int2e_ipsrsr1) +void CINTgout2e_int2e_ip1srsr2(double *gout, +double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +FINT nf = envs->nf; +FINT nrys_roots = envs->nrys_roots; +FINT ix, iy, iz, i, n; +double *g0 = g; +double *g1 = g0 + envs->g_size * 3; +double *g2 = g1 + envs->g_size * 3; +double *g3 = g2 + envs->g_size * 3; +double *g4 = g3 + envs->g_size * 3; +double *g5 = g4 + envs->g_size * 3; +double *g6 = g5 + envs->g_size * 3; +double *g7 = g6 + envs->g_size * 3; +G2E_R_L(g1, g0, envs->i_l+1, envs->j_l+0, envs->k_l+1, envs->l_l+0); +G2E_R_K(g2, g0, envs->i_l+1, envs->j_l+0, envs->k_l+0, envs->l_l); +G2E_R_K(g3, g1, envs->i_l+1, envs->j_l+0, envs->k_l+0, envs->l_l); +G2E_D_I(g4, g0, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); +G2E_D_I(g5, g1, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); +G2E_D_I(g6, g2, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); +G2E_D_I(g7, g3, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); +double s[27]; +for (n = 0; n < nf; n++) { +ix = idx[0+n*3]; +iy = idx[1+n*3]; +iz = idx[2+n*3]; +for (i = 0; i < 27; i++) { s[i] = 0; } +for (i = 0; i < nrys_roots; i++) { +s[0] += g7[ix+i] * g0[iy+i] * g0[iz+i]; +s[1] += g6[ix+i] * g1[iy+i] * g0[iz+i]; +s[2] += g6[ix+i] * g0[iy+i] * g1[iz+i]; +s[3] += g5[ix+i] * g2[iy+i] * g0[iz+i]; +s[4] += g4[ix+i] * g3[iy+i] * g0[iz+i]; +s[5] += g4[ix+i] * g2[iy+i] * g1[iz+i]; +s[6] += g5[ix+i] * g0[iy+i] * g2[iz+i]; +s[7] += g4[ix+i] * g1[iy+i] * g2[iz+i]; +s[8] += g4[ix+i] * g0[iy+i] * g3[iz+i]; +s[9] += g3[ix+i] * g4[iy+i] * g0[iz+i]; +s[10] += g2[ix+i] * g5[iy+i] * g0[iz+i]; +s[11] += g2[ix+i] * g4[iy+i] * g1[iz+i]; +s[12] += g1[ix+i] * g6[iy+i] * g0[iz+i]; +s[13] += g0[ix+i] * g7[iy+i] * g0[iz+i]; +s[14] += g0[ix+i] * g6[iy+i] * g1[iz+i]; +s[15] += g1[ix+i] * g4[iy+i] * g2[iz+i]; +s[16] += g0[ix+i] * g5[iy+i] * g2[iz+i]; +s[17] += g0[ix+i] * g4[iy+i] * g3[iz+i]; +s[18] += g3[ix+i] * g0[iy+i] * g4[iz+i]; +s[19] += g2[ix+i] * g1[iy+i] * g4[iz+i]; +s[20] += g2[ix+i] * g0[iy+i] * g5[iz+i]; +s[21] += g1[ix+i] * g2[iy+i] * g4[iz+i]; +s[22] += g0[ix+i] * g3[iy+i] * g4[iz+i]; +s[23] += g0[ix+i] * g2[iy+i] * g5[iz+i]; +s[24] += g1[ix+i] * g0[iy+i] * g6[iz+i]; +s[25] += g0[ix+i] * g1[iy+i] * g6[iz+i]; +s[26] += g0[ix+i] * g0[iy+i] * g7[iz+i]; +} +if (gout_empty) { +gout[n*12+0] = + s[5] - s[7]; +gout[n*12+1] = + s[6] - s[2]; +gout[n*12+2] = + s[1] - s[3]; +gout[n*12+3] = + s[0] + s[4] + s[8]; +gout[n*12+4] = + s[14] - s[16]; +gout[n*12+5] = + s[15] - s[11]; +gout[n*12+6] = + s[10] - s[12]; +gout[n*12+7] = + s[9] + s[13] + s[17]; +gout[n*12+8] = + s[23] - s[25]; +gout[n*12+9] = + s[24] - s[20]; +gout[n*12+10] = + s[19] - s[21]; +gout[n*12+11] = + s[18] + s[22] + s[26]; +} else { +gout[n*12+0] += + s[5] - s[7]; +gout[n*12+1] += + s[6] - s[2]; +gout[n*12+2] += + s[1] - s[3]; +gout[n*12+3] += + s[0] + s[4] + s[8]; +gout[n*12+4] += + s[14] - s[16]; +gout[n*12+5] += + s[15] - s[11]; +gout[n*12+6] += + s[10] - s[12]; +gout[n*12+7] += + s[9] + s[13] + s[17]; +gout[n*12+8] += + s[23] - s[25]; +gout[n*12+9] += + s[24] - s[20]; +gout[n*12+10] += + s[19] - s[21]; +gout[n*12+11] += + s[18] + s[22] + s[26]; +}}} +void int2e_ip1srsr2_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) { +FINT ng[] = {1, 0, 1, 1, 3, 1, 4, 3}; +CINTall_2e_optimizer(opt, ng, atm, natm, bas, nbas, env); +} +CACHE_SIZE_T int2e_ip1srsr2_cart(double *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {1, 0, 1, 1, 3, 1, 4, 3}; +CINTEnvVars envs; +CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout2e_int2e_ip1srsr2; +return CINT2e_drv(out, dims, &envs, opt, cache, &c2s_cart_2e1); +} +CACHE_SIZE_T int2e_ip1srsr2_sph(double *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {1, 0, 1, 1, 3, 1, 4, 3}; +CINTEnvVars envs; +CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout2e_int2e_ip1srsr2; +return CINT2e_drv(out, dims, &envs, opt, cache, &c2s_sph_2e1); +} +CACHE_SIZE_T int2e_ip1srsr2_spinor(double complex *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {1, 0, 1, 1, 3, 1, 4, 3}; +CINTEnvVars envs; +CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout2e_int2e_ip1srsr2; +return CINT2e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_2e1, &c2s_si_2e2); +} +ALL_CINT(int2e_ip1srsr2) +ALL_CINT_FORTRAN_(int2e_ip1srsr2) +void CINTgout2e_int2e_ipsrsr1srsr2(double *gout, +double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +FINT nf = envs->nf; +FINT nrys_roots = envs->nrys_roots; +FINT ix, iy, iz, i, n; +double *g0 = g; +double *g1 = g0 + envs->g_size * 3; +double *g2 = g1 + envs->g_size * 3; +double *g3 = g2 + envs->g_size * 3; +double *g4 = g3 + envs->g_size * 3; +double *g5 = g4 + envs->g_size * 3; +double *g6 = g5 + envs->g_size * 3; +double *g7 = g6 + envs->g_size * 3; +double *g8 = g7 + envs->g_size * 3; +double *g9 = g8 + envs->g_size * 3; +double *g10 = g9 + envs->g_size * 3; +double *g11 = g10 + envs->g_size * 3; +double *g12 = g11 + envs->g_size * 3; +double *g13 = g12 + envs->g_size * 3; +double *g14 = g13 + envs->g_size * 3; +double *g15 = g14 + envs->g_size * 3; +double *g16 = g15 + envs->g_size * 3; +double *g17 = g16 + envs->g_size * 3; +double *g18 = g17 + envs->g_size * 3; +double *g19 = g18 + envs->g_size * 3; +double *g20 = g19 + envs->g_size * 3; +double *g21 = g20 + envs->g_size * 3; +double *g22 = g21 + envs->g_size * 3; +double *g23 = g22 + envs->g_size * 3; +double *g24 = g23 + envs->g_size * 3; +double *g25 = g24 + envs->g_size * 3; +double *g26 = g25 + envs->g_size * 3; +double *g27 = g26 + envs->g_size * 3; +double *g28 = g27 + envs->g_size * 3; +double *g29 = g28 + envs->g_size * 3; +double *g30 = g29 + envs->g_size * 3; +double *g31 = g30 + envs->g_size * 3; +G2E_R_L(g1, g0, envs->i_l+2, envs->j_l+1, envs->k_l+1, envs->l_l+0); +G2E_R_K(g2, g0, envs->i_l+2, envs->j_l+1, envs->k_l+0, envs->l_l); +G2E_R_K(g3, g1, envs->i_l+2, envs->j_l+1, envs->k_l+0, envs->l_l); +G2E_R_J(g4, g0, envs->i_l+2, envs->j_l+0, envs->k_l, envs->l_l); +G2E_R_J(g5, g1, envs->i_l+2, envs->j_l+0, envs->k_l, envs->l_l); +G2E_R_J(g6, g2, envs->i_l+2, envs->j_l+0, envs->k_l, envs->l_l); +G2E_R_J(g7, g3, envs->i_l+2, envs->j_l+0, envs->k_l, envs->l_l); +G2E_D_I(g8, g0, envs->i_l+1, envs->j_l, envs->k_l, envs->l_l); +G2E_D_I(g9, g1, envs->i_l+1, envs->j_l, envs->k_l, envs->l_l); +G2E_D_I(g10, g2, envs->i_l+1, envs->j_l, envs->k_l, envs->l_l); +G2E_D_I(g11, g3, envs->i_l+1, envs->j_l, envs->k_l, envs->l_l); +G2E_D_I(g12, g4, envs->i_l+1, envs->j_l, envs->k_l, envs->l_l); +G2E_D_I(g13, g5, envs->i_l+1, envs->j_l, envs->k_l, envs->l_l); +G2E_D_I(g14, g6, envs->i_l+1, envs->j_l, envs->k_l, envs->l_l); +G2E_D_I(g15, g7, envs->i_l+1, envs->j_l, envs->k_l, envs->l_l); +G2E_R_I(g16, g0, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); +G2E_R_I(g17, g1, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); +G2E_R_I(g18, g2, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); +G2E_R_I(g19, g3, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); +G2E_R_I(g20, g4, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); +G2E_R_I(g21, g5, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); +G2E_R_I(g22, g6, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); +G2E_R_I(g23, g7, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); +G2E_R_I(g24, g8, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); +G2E_R_I(g25, g9, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); +G2E_R_I(g26, g10, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); +G2E_R_I(g27, g11, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); +G2E_R_I(g28, g12, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); +G2E_R_I(g29, g13, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); +G2E_R_I(g30, g14, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); +G2E_R_I(g31, g15, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); +double s[243]; +for (n = 0; n < nf; n++) { +ix = idx[0+n*3]; +iy = idx[1+n*3]; +iz = idx[2+n*3]; +for (i = 0; i < 243; i++) { s[i] = 0; } +for (i = 0; i < nrys_roots; i++) { +s[0] += g31[ix+i] * g0[iy+i] * g0[iz+i]; +s[1] += g30[ix+i] * g1[iy+i] * g0[iz+i]; +s[2] += g30[ix+i] * g0[iy+i] * g1[iz+i]; +s[3] += g29[ix+i] * g2[iy+i] * g0[iz+i]; +s[4] += g28[ix+i] * g3[iy+i] * g0[iz+i]; +s[5] += g28[ix+i] * g2[iy+i] * g1[iz+i]; +s[6] += g29[ix+i] * g0[iy+i] * g2[iz+i]; +s[7] += g28[ix+i] * g1[iy+i] * g2[iz+i]; +s[8] += g28[ix+i] * g0[iy+i] * g3[iz+i]; +s[9] += g27[ix+i] * g4[iy+i] * g0[iz+i]; +s[10] += g26[ix+i] * g5[iy+i] * g0[iz+i]; +s[11] += g26[ix+i] * g4[iy+i] * g1[iz+i]; +s[12] += g25[ix+i] * g6[iy+i] * g0[iz+i]; +s[13] += g24[ix+i] * g7[iy+i] * g0[iz+i]; +s[14] += g24[ix+i] * g6[iy+i] * g1[iz+i]; +s[15] += g25[ix+i] * g4[iy+i] * g2[iz+i]; +s[16] += g24[ix+i] * g5[iy+i] * g2[iz+i]; +s[17] += g24[ix+i] * g4[iy+i] * g3[iz+i]; +s[18] += g27[ix+i] * g0[iy+i] * g4[iz+i]; +s[19] += g26[ix+i] * g1[iy+i] * g4[iz+i]; +s[20] += g26[ix+i] * g0[iy+i] * g5[iz+i]; +s[21] += g25[ix+i] * g2[iy+i] * g4[iz+i]; +s[22] += g24[ix+i] * g3[iy+i] * g4[iz+i]; +s[23] += g24[ix+i] * g2[iy+i] * g5[iz+i]; +s[24] += g25[ix+i] * g0[iy+i] * g6[iz+i]; +s[25] += g24[ix+i] * g1[iy+i] * g6[iz+i]; +s[26] += g24[ix+i] * g0[iy+i] * g7[iz+i]; +s[27] += g23[ix+i] * g8[iy+i] * g0[iz+i]; +s[28] += g22[ix+i] * g9[iy+i] * g0[iz+i]; +s[29] += g22[ix+i] * g8[iy+i] * g1[iz+i]; +s[30] += g21[ix+i] * g10[iy+i] * g0[iz+i]; +s[31] += g20[ix+i] * g11[iy+i] * g0[iz+i]; +s[32] += g20[ix+i] * g10[iy+i] * g1[iz+i]; +s[33] += g21[ix+i] * g8[iy+i] * g2[iz+i]; +s[34] += g20[ix+i] * g9[iy+i] * g2[iz+i]; +s[35] += g20[ix+i] * g8[iy+i] * g3[iz+i]; +s[36] += g19[ix+i] * g12[iy+i] * g0[iz+i]; +s[37] += g18[ix+i] * g13[iy+i] * g0[iz+i]; +s[38] += g18[ix+i] * g12[iy+i] * g1[iz+i]; +s[39] += g17[ix+i] * g14[iy+i] * g0[iz+i]; +s[40] += g16[ix+i] * g15[iy+i] * g0[iz+i]; +s[41] += g16[ix+i] * g14[iy+i] * g1[iz+i]; +s[42] += g17[ix+i] * g12[iy+i] * g2[iz+i]; +s[43] += g16[ix+i] * g13[iy+i] * g2[iz+i]; +s[44] += g16[ix+i] * g12[iy+i] * g3[iz+i]; +s[45] += g19[ix+i] * g8[iy+i] * g4[iz+i]; +s[46] += g18[ix+i] * g9[iy+i] * g4[iz+i]; +s[47] += g18[ix+i] * g8[iy+i] * g5[iz+i]; +s[48] += g17[ix+i] * g10[iy+i] * g4[iz+i]; +s[49] += g16[ix+i] * g11[iy+i] * g4[iz+i]; +s[50] += g16[ix+i] * g10[iy+i] * g5[iz+i]; +s[51] += g17[ix+i] * g8[iy+i] * g6[iz+i]; +s[52] += g16[ix+i] * g9[iy+i] * g6[iz+i]; +s[53] += g16[ix+i] * g8[iy+i] * g7[iz+i]; +s[54] += g23[ix+i] * g0[iy+i] * g8[iz+i]; +s[55] += g22[ix+i] * g1[iy+i] * g8[iz+i]; +s[56] += g22[ix+i] * g0[iy+i] * g9[iz+i]; +s[57] += g21[ix+i] * g2[iy+i] * g8[iz+i]; +s[58] += g20[ix+i] * g3[iy+i] * g8[iz+i]; +s[59] += g20[ix+i] * g2[iy+i] * g9[iz+i]; +s[60] += g21[ix+i] * g0[iy+i] * g10[iz+i]; +s[61] += g20[ix+i] * g1[iy+i] * g10[iz+i]; +s[62] += g20[ix+i] * g0[iy+i] * g11[iz+i]; +s[63] += g19[ix+i] * g4[iy+i] * g8[iz+i]; +s[64] += g18[ix+i] * g5[iy+i] * g8[iz+i]; +s[65] += g18[ix+i] * g4[iy+i] * g9[iz+i]; +s[66] += g17[ix+i] * g6[iy+i] * g8[iz+i]; +s[67] += g16[ix+i] * g7[iy+i] * g8[iz+i]; +s[68] += g16[ix+i] * g6[iy+i] * g9[iz+i]; +s[69] += g17[ix+i] * g4[iy+i] * g10[iz+i]; +s[70] += g16[ix+i] * g5[iy+i] * g10[iz+i]; +s[71] += g16[ix+i] * g4[iy+i] * g11[iz+i]; +s[72] += g19[ix+i] * g0[iy+i] * g12[iz+i]; +s[73] += g18[ix+i] * g1[iy+i] * g12[iz+i]; +s[74] += g18[ix+i] * g0[iy+i] * g13[iz+i]; +s[75] += g17[ix+i] * g2[iy+i] * g12[iz+i]; +s[76] += g16[ix+i] * g3[iy+i] * g12[iz+i]; +s[77] += g16[ix+i] * g2[iy+i] * g13[iz+i]; +s[78] += g17[ix+i] * g0[iy+i] * g14[iz+i]; +s[79] += g16[ix+i] * g1[iy+i] * g14[iz+i]; +s[80] += g16[ix+i] * g0[iy+i] * g15[iz+i]; +s[81] += g15[ix+i] * g16[iy+i] * g0[iz+i]; +s[82] += g14[ix+i] * g17[iy+i] * g0[iz+i]; +s[83] += g14[ix+i] * g16[iy+i] * g1[iz+i]; +s[84] += g13[ix+i] * g18[iy+i] * g0[iz+i]; +s[85] += g12[ix+i] * g19[iy+i] * g0[iz+i]; +s[86] += g12[ix+i] * g18[iy+i] * g1[iz+i]; +s[87] += g13[ix+i] * g16[iy+i] * g2[iz+i]; +s[88] += g12[ix+i] * g17[iy+i] * g2[iz+i]; +s[89] += g12[ix+i] * g16[iy+i] * g3[iz+i]; +s[90] += g11[ix+i] * g20[iy+i] * g0[iz+i]; +s[91] += g10[ix+i] * g21[iy+i] * g0[iz+i]; +s[92] += g10[ix+i] * g20[iy+i] * g1[iz+i]; +s[93] += g9[ix+i] * g22[iy+i] * g0[iz+i]; +s[94] += g8[ix+i] * g23[iy+i] * g0[iz+i]; +s[95] += g8[ix+i] * g22[iy+i] * g1[iz+i]; +s[96] += g9[ix+i] * g20[iy+i] * g2[iz+i]; +s[97] += g8[ix+i] * g21[iy+i] * g2[iz+i]; +s[98] += g8[ix+i] * g20[iy+i] * g3[iz+i]; +s[99] += g11[ix+i] * g16[iy+i] * g4[iz+i]; +s[100] += g10[ix+i] * g17[iy+i] * g4[iz+i]; +s[101] += g10[ix+i] * g16[iy+i] * g5[iz+i]; +s[102] += g9[ix+i] * g18[iy+i] * g4[iz+i]; +s[103] += g8[ix+i] * g19[iy+i] * g4[iz+i]; +s[104] += g8[ix+i] * g18[iy+i] * g5[iz+i]; +s[105] += g9[ix+i] * g16[iy+i] * g6[iz+i]; +s[106] += g8[ix+i] * g17[iy+i] * g6[iz+i]; +s[107] += g8[ix+i] * g16[iy+i] * g7[iz+i]; +s[108] += g7[ix+i] * g24[iy+i] * g0[iz+i]; +s[109] += g6[ix+i] * g25[iy+i] * g0[iz+i]; +s[110] += g6[ix+i] * g24[iy+i] * g1[iz+i]; +s[111] += g5[ix+i] * g26[iy+i] * g0[iz+i]; +s[112] += g4[ix+i] * g27[iy+i] * g0[iz+i]; +s[113] += g4[ix+i] * g26[iy+i] * g1[iz+i]; +s[114] += g5[ix+i] * g24[iy+i] * g2[iz+i]; +s[115] += g4[ix+i] * g25[iy+i] * g2[iz+i]; +s[116] += g4[ix+i] * g24[iy+i] * g3[iz+i]; +s[117] += g3[ix+i] * g28[iy+i] * g0[iz+i]; +s[118] += g2[ix+i] * g29[iy+i] * g0[iz+i]; +s[119] += g2[ix+i] * g28[iy+i] * g1[iz+i]; +s[120] += g1[ix+i] * g30[iy+i] * g0[iz+i]; +s[121] += g0[ix+i] * g31[iy+i] * g0[iz+i]; +s[122] += g0[ix+i] * g30[iy+i] * g1[iz+i]; +s[123] += g1[ix+i] * g28[iy+i] * g2[iz+i]; +s[124] += g0[ix+i] * g29[iy+i] * g2[iz+i]; +s[125] += g0[ix+i] * g28[iy+i] * g3[iz+i]; +s[126] += g3[ix+i] * g24[iy+i] * g4[iz+i]; +s[127] += g2[ix+i] * g25[iy+i] * g4[iz+i]; +s[128] += g2[ix+i] * g24[iy+i] * g5[iz+i]; +s[129] += g1[ix+i] * g26[iy+i] * g4[iz+i]; +s[130] += g0[ix+i] * g27[iy+i] * g4[iz+i]; +s[131] += g0[ix+i] * g26[iy+i] * g5[iz+i]; +s[132] += g1[ix+i] * g24[iy+i] * g6[iz+i]; +s[133] += g0[ix+i] * g25[iy+i] * g6[iz+i]; +s[134] += g0[ix+i] * g24[iy+i] * g7[iz+i]; +s[135] += g7[ix+i] * g16[iy+i] * g8[iz+i]; +s[136] += g6[ix+i] * g17[iy+i] * g8[iz+i]; +s[137] += g6[ix+i] * g16[iy+i] * g9[iz+i]; +s[138] += g5[ix+i] * g18[iy+i] * g8[iz+i]; +s[139] += g4[ix+i] * g19[iy+i] * g8[iz+i]; +s[140] += g4[ix+i] * g18[iy+i] * g9[iz+i]; +s[141] += g5[ix+i] * g16[iy+i] * g10[iz+i]; +s[142] += g4[ix+i] * g17[iy+i] * g10[iz+i]; +s[143] += g4[ix+i] * g16[iy+i] * g11[iz+i]; +s[144] += g3[ix+i] * g20[iy+i] * g8[iz+i]; +s[145] += g2[ix+i] * g21[iy+i] * g8[iz+i]; +s[146] += g2[ix+i] * g20[iy+i] * g9[iz+i]; +s[147] += g1[ix+i] * g22[iy+i] * g8[iz+i]; +s[148] += g0[ix+i] * g23[iy+i] * g8[iz+i]; +s[149] += g0[ix+i] * g22[iy+i] * g9[iz+i]; +s[150] += g1[ix+i] * g20[iy+i] * g10[iz+i]; +s[151] += g0[ix+i] * g21[iy+i] * g10[iz+i]; +s[152] += g0[ix+i] * g20[iy+i] * g11[iz+i]; +s[153] += g3[ix+i] * g16[iy+i] * g12[iz+i]; +s[154] += g2[ix+i] * g17[iy+i] * g12[iz+i]; +s[155] += g2[ix+i] * g16[iy+i] * g13[iz+i]; +s[156] += g1[ix+i] * g18[iy+i] * g12[iz+i]; +s[157] += g0[ix+i] * g19[iy+i] * g12[iz+i]; +s[158] += g0[ix+i] * g18[iy+i] * g13[iz+i]; +s[159] += g1[ix+i] * g16[iy+i] * g14[iz+i]; +s[160] += g0[ix+i] * g17[iy+i] * g14[iz+i]; +s[161] += g0[ix+i] * g16[iy+i] * g15[iz+i]; +s[162] += g15[ix+i] * g0[iy+i] * g16[iz+i]; +s[163] += g14[ix+i] * g1[iy+i] * g16[iz+i]; +s[164] += g14[ix+i] * g0[iy+i] * g17[iz+i]; +s[165] += g13[ix+i] * g2[iy+i] * g16[iz+i]; +s[166] += g12[ix+i] * g3[iy+i] * g16[iz+i]; +s[167] += g12[ix+i] * g2[iy+i] * g17[iz+i]; +s[168] += g13[ix+i] * g0[iy+i] * g18[iz+i]; +s[169] += g12[ix+i] * g1[iy+i] * g18[iz+i]; +s[170] += g12[ix+i] * g0[iy+i] * g19[iz+i]; +s[171] += g11[ix+i] * g4[iy+i] * g16[iz+i]; +s[172] += g10[ix+i] * g5[iy+i] * g16[iz+i]; +s[173] += g10[ix+i] * g4[iy+i] * g17[iz+i]; +s[174] += g9[ix+i] * g6[iy+i] * g16[iz+i]; +s[175] += g8[ix+i] * g7[iy+i] * g16[iz+i]; +s[176] += g8[ix+i] * g6[iy+i] * g17[iz+i]; +s[177] += g9[ix+i] * g4[iy+i] * g18[iz+i]; +s[178] += g8[ix+i] * g5[iy+i] * g18[iz+i]; +s[179] += g8[ix+i] * g4[iy+i] * g19[iz+i]; +s[180] += g11[ix+i] * g0[iy+i] * g20[iz+i]; +s[181] += g10[ix+i] * g1[iy+i] * g20[iz+i]; +s[182] += g10[ix+i] * g0[iy+i] * g21[iz+i]; +s[183] += g9[ix+i] * g2[iy+i] * g20[iz+i]; +s[184] += g8[ix+i] * g3[iy+i] * g20[iz+i]; +s[185] += g8[ix+i] * g2[iy+i] * g21[iz+i]; +s[186] += g9[ix+i] * g0[iy+i] * g22[iz+i]; +s[187] += g8[ix+i] * g1[iy+i] * g22[iz+i]; +s[188] += g8[ix+i] * g0[iy+i] * g23[iz+i]; +s[189] += g7[ix+i] * g8[iy+i] * g16[iz+i]; +s[190] += g6[ix+i] * g9[iy+i] * g16[iz+i]; +s[191] += g6[ix+i] * g8[iy+i] * g17[iz+i]; +s[192] += g5[ix+i] * g10[iy+i] * g16[iz+i]; +s[193] += g4[ix+i] * g11[iy+i] * g16[iz+i]; +s[194] += g4[ix+i] * g10[iy+i] * g17[iz+i]; +s[195] += g5[ix+i] * g8[iy+i] * g18[iz+i]; +s[196] += g4[ix+i] * g9[iy+i] * g18[iz+i]; +s[197] += g4[ix+i] * g8[iy+i] * g19[iz+i]; +s[198] += g3[ix+i] * g12[iy+i] * g16[iz+i]; +s[199] += g2[ix+i] * g13[iy+i] * g16[iz+i]; +s[200] += g2[ix+i] * g12[iy+i] * g17[iz+i]; +s[201] += g1[ix+i] * g14[iy+i] * g16[iz+i]; +s[202] += g0[ix+i] * g15[iy+i] * g16[iz+i]; +s[203] += g0[ix+i] * g14[iy+i] * g17[iz+i]; +s[204] += g1[ix+i] * g12[iy+i] * g18[iz+i]; +s[205] += g0[ix+i] * g13[iy+i] * g18[iz+i]; +s[206] += g0[ix+i] * g12[iy+i] * g19[iz+i]; +s[207] += g3[ix+i] * g8[iy+i] * g20[iz+i]; +s[208] += g2[ix+i] * g9[iy+i] * g20[iz+i]; +s[209] += g2[ix+i] * g8[iy+i] * g21[iz+i]; +s[210] += g1[ix+i] * g10[iy+i] * g20[iz+i]; +s[211] += g0[ix+i] * g11[iy+i] * g20[iz+i]; +s[212] += g0[ix+i] * g10[iy+i] * g21[iz+i]; +s[213] += g1[ix+i] * g8[iy+i] * g22[iz+i]; +s[214] += g0[ix+i] * g9[iy+i] * g22[iz+i]; +s[215] += g0[ix+i] * g8[iy+i] * g23[iz+i]; +s[216] += g7[ix+i] * g0[iy+i] * g24[iz+i]; +s[217] += g6[ix+i] * g1[iy+i] * g24[iz+i]; +s[218] += g6[ix+i] * g0[iy+i] * g25[iz+i]; +s[219] += g5[ix+i] * g2[iy+i] * g24[iz+i]; +s[220] += g4[ix+i] * g3[iy+i] * g24[iz+i]; +s[221] += g4[ix+i] * g2[iy+i] * g25[iz+i]; +s[222] += g5[ix+i] * g0[iy+i] * g26[iz+i]; +s[223] += g4[ix+i] * g1[iy+i] * g26[iz+i]; +s[224] += g4[ix+i] * g0[iy+i] * g27[iz+i]; +s[225] += g3[ix+i] * g4[iy+i] * g24[iz+i]; +s[226] += g2[ix+i] * g5[iy+i] * g24[iz+i]; +s[227] += g2[ix+i] * g4[iy+i] * g25[iz+i]; +s[228] += g1[ix+i] * g6[iy+i] * g24[iz+i]; +s[229] += g0[ix+i] * g7[iy+i] * g24[iz+i]; +s[230] += g0[ix+i] * g6[iy+i] * g25[iz+i]; +s[231] += g1[ix+i] * g4[iy+i] * g26[iz+i]; +s[232] += g0[ix+i] * g5[iy+i] * g26[iz+i]; +s[233] += g0[ix+i] * g4[iy+i] * g27[iz+i]; +s[234] += g3[ix+i] * g0[iy+i] * g28[iz+i]; +s[235] += g2[ix+i] * g1[iy+i] * g28[iz+i]; +s[236] += g2[ix+i] * g0[iy+i] * g29[iz+i]; +s[237] += g1[ix+i] * g2[iy+i] * g28[iz+i]; +s[238] += g0[ix+i] * g3[iy+i] * g28[iz+i]; +s[239] += g0[ix+i] * g2[iy+i] * g29[iz+i]; +s[240] += g1[ix+i] * g0[iy+i] * g30[iz+i]; +s[241] += g0[ix+i] * g1[iy+i] * g30[iz+i]; +s[242] += g0[ix+i] * g0[iy+i] * g31[iz+i]; +} +if (gout_empty) { +gout[n*48+0] = + s[104] - s[176] - s[106] + s[178]; +gout[n*48+1] = + s[167] - s[23] - s[169] + s[25]; +gout[n*48+2] = + s[14] - s[86] - s[16] + s[88]; +gout[n*48+3] = + s[5] + s[95] + s[185] - s[7] - s[97] - s[187]; +gout[n*48+4] = + s[105] - s[177] - s[101] + s[173]; +gout[n*48+5] = + s[168] - s[24] - s[164] + s[20]; +gout[n*48+6] = + s[15] - s[87] - s[11] + s[83]; +gout[n*48+7] = + s[6] + s[96] + s[186] - s[2] - s[92] - s[182]; +gout[n*48+8] = + s[100] - s[172] - s[102] + s[174]; +gout[n*48+9] = + s[163] - s[19] - s[165] + s[21]; +gout[n*48+10] = + s[10] - s[82] - s[12] + s[84]; +gout[n*48+11] = + s[1] + s[91] + s[181] - s[3] - s[93] - s[183]; +gout[n*48+12] = + s[99] - s[171] + s[103] - s[175] + s[107] - s[179]; +gout[n*48+13] = + s[162] - s[18] + s[166] - s[22] + s[170] - s[26]; +gout[n*48+14] = + s[9] - s[81] + s[13] - s[85] + s[17] - s[89]; +gout[n*48+15] = + s[0] + s[90] + s[180] + s[4] + s[94] + s[184] + s[8] + s[98] + s[188]; +gout[n*48+16] = + s[131] - s[203] - s[133] + s[205]; +gout[n*48+17] = + s[194] - s[50] - s[196] + s[52]; +gout[n*48+18] = + s[41] - s[113] - s[43] + s[115]; +gout[n*48+19] = + s[32] + s[122] + s[212] - s[34] - s[124] - s[214]; +gout[n*48+20] = + s[132] - s[204] - s[128] + s[200]; +gout[n*48+21] = + s[195] - s[51] - s[191] + s[47]; +gout[n*48+22] = + s[42] - s[114] - s[38] + s[110]; +gout[n*48+23] = + s[33] + s[123] + s[213] - s[29] - s[119] - s[209]; +gout[n*48+24] = + s[127] - s[199] - s[129] + s[201]; +gout[n*48+25] = + s[190] - s[46] - s[192] + s[48]; +gout[n*48+26] = + s[37] - s[109] - s[39] + s[111]; +gout[n*48+27] = + s[28] + s[118] + s[208] - s[30] - s[120] - s[210]; +gout[n*48+28] = + s[126] - s[198] + s[130] - s[202] + s[134] - s[206]; +gout[n*48+29] = + s[189] - s[45] + s[193] - s[49] + s[197] - s[53]; +gout[n*48+30] = + s[36] - s[108] + s[40] - s[112] + s[44] - s[116]; +gout[n*48+31] = + s[27] + s[117] + s[207] + s[31] + s[121] + s[211] + s[35] + s[125] + s[215]; +gout[n*48+32] = + s[158] - s[230] - s[160] + s[232]; +gout[n*48+33] = + s[221] - s[77] - s[223] + s[79]; +gout[n*48+34] = + s[68] - s[140] - s[70] + s[142]; +gout[n*48+35] = + s[59] + s[149] + s[239] - s[61] - s[151] - s[241]; +gout[n*48+36] = + s[159] - s[231] - s[155] + s[227]; +gout[n*48+37] = + s[222] - s[78] - s[218] + s[74]; +gout[n*48+38] = + s[69] - s[141] - s[65] + s[137]; +gout[n*48+39] = + s[60] + s[150] + s[240] - s[56] - s[146] - s[236]; +gout[n*48+40] = + s[154] - s[226] - s[156] + s[228]; +gout[n*48+41] = + s[217] - s[73] - s[219] + s[75]; +gout[n*48+42] = + s[64] - s[136] - s[66] + s[138]; +gout[n*48+43] = + s[55] + s[145] + s[235] - s[57] - s[147] - s[237]; +gout[n*48+44] = + s[153] - s[225] + s[157] - s[229] + s[161] - s[233]; +gout[n*48+45] = + s[216] - s[72] + s[220] - s[76] + s[224] - s[80]; +gout[n*48+46] = + s[63] - s[135] + s[67] - s[139] + s[71] - s[143]; +gout[n*48+47] = + s[54] + s[144] + s[234] + s[58] + s[148] + s[238] + s[62] + s[152] + s[242]; +} else { +gout[n*48+0] += + s[104] - s[176] - s[106] + s[178]; +gout[n*48+1] += + s[167] - s[23] - s[169] + s[25]; +gout[n*48+2] += + s[14] - s[86] - s[16] + s[88]; +gout[n*48+3] += + s[5] + s[95] + s[185] - s[7] - s[97] - s[187]; +gout[n*48+4] += + s[105] - s[177] - s[101] + s[173]; +gout[n*48+5] += + s[168] - s[24] - s[164] + s[20]; +gout[n*48+6] += + s[15] - s[87] - s[11] + s[83]; +gout[n*48+7] += + s[6] + s[96] + s[186] - s[2] - s[92] - s[182]; +gout[n*48+8] += + s[100] - s[172] - s[102] + s[174]; +gout[n*48+9] += + s[163] - s[19] - s[165] + s[21]; +gout[n*48+10] += + s[10] - s[82] - s[12] + s[84]; +gout[n*48+11] += + s[1] + s[91] + s[181] - s[3] - s[93] - s[183]; +gout[n*48+12] += + s[99] - s[171] + s[103] - s[175] + s[107] - s[179]; +gout[n*48+13] += + s[162] - s[18] + s[166] - s[22] + s[170] - s[26]; +gout[n*48+14] += + s[9] - s[81] + s[13] - s[85] + s[17] - s[89]; +gout[n*48+15] += + s[0] + s[90] + s[180] + s[4] + s[94] + s[184] + s[8] + s[98] + s[188]; +gout[n*48+16] += + s[131] - s[203] - s[133] + s[205]; +gout[n*48+17] += + s[194] - s[50] - s[196] + s[52]; +gout[n*48+18] += + s[41] - s[113] - s[43] + s[115]; +gout[n*48+19] += + s[32] + s[122] + s[212] - s[34] - s[124] - s[214]; +gout[n*48+20] += + s[132] - s[204] - s[128] + s[200]; +gout[n*48+21] += + s[195] - s[51] - s[191] + s[47]; +gout[n*48+22] += + s[42] - s[114] - s[38] + s[110]; +gout[n*48+23] += + s[33] + s[123] + s[213] - s[29] - s[119] - s[209]; +gout[n*48+24] += + s[127] - s[199] - s[129] + s[201]; +gout[n*48+25] += + s[190] - s[46] - s[192] + s[48]; +gout[n*48+26] += + s[37] - s[109] - s[39] + s[111]; +gout[n*48+27] += + s[28] + s[118] + s[208] - s[30] - s[120] - s[210]; +gout[n*48+28] += + s[126] - s[198] + s[130] - s[202] + s[134] - s[206]; +gout[n*48+29] += + s[189] - s[45] + s[193] - s[49] + s[197] - s[53]; +gout[n*48+30] += + s[36] - s[108] + s[40] - s[112] + s[44] - s[116]; +gout[n*48+31] += + s[27] + s[117] + s[207] + s[31] + s[121] + s[211] + s[35] + s[125] + s[215]; +gout[n*48+32] += + s[158] - s[230] - s[160] + s[232]; +gout[n*48+33] += + s[221] - s[77] - s[223] + s[79]; +gout[n*48+34] += + s[68] - s[140] - s[70] + s[142]; +gout[n*48+35] += + s[59] + s[149] + s[239] - s[61] - s[151] - s[241]; +gout[n*48+36] += + s[159] - s[231] - s[155] + s[227]; +gout[n*48+37] += + s[222] - s[78] - s[218] + s[74]; +gout[n*48+38] += + s[69] - s[141] - s[65] + s[137]; +gout[n*48+39] += + s[60] + s[150] + s[240] - s[56] - s[146] - s[236]; +gout[n*48+40] += + s[154] - s[226] - s[156] + s[228]; +gout[n*48+41] += + s[217] - s[73] - s[219] + s[75]; +gout[n*48+42] += + s[64] - s[136] - s[66] + s[138]; +gout[n*48+43] += + s[55] + s[145] + s[235] - s[57] - s[147] - s[237]; +gout[n*48+44] += + s[153] - s[225] + s[157] - s[229] + s[161] - s[233]; +gout[n*48+45] += + s[216] - s[72] + s[220] - s[76] + s[224] - s[80]; +gout[n*48+46] += + s[63] - s[135] + s[67] - s[139] + s[71] - s[143]; +gout[n*48+47] += + s[54] + s[144] + s[234] + s[58] + s[148] + s[238] + s[62] + s[152] + s[242]; +}}} +void int2e_ipsrsr1srsr2_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) { +FINT ng[] = {2, 1, 1, 1, 5, 4, 4, 3}; +CINTall_2e_optimizer(opt, ng, atm, natm, bas, nbas, env); +} +CACHE_SIZE_T int2e_ipsrsr1srsr2_cart(double *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {2, 1, 1, 1, 5, 4, 4, 3}; +CINTEnvVars envs; +CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout2e_int2e_ipsrsr1srsr2; +return CINT2e_drv(out, dims, &envs, opt, cache, &c2s_cart_2e1); +} +CACHE_SIZE_T int2e_ipsrsr1srsr2_sph(double *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {2, 1, 1, 1, 5, 4, 4, 3}; +CINTEnvVars envs; +CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout2e_int2e_ipsrsr1srsr2; +return CINT2e_drv(out, dims, &envs, opt, cache, &c2s_sph_2e1); +} +CACHE_SIZE_T int2e_ipsrsr1srsr2_spinor(double complex *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {2, 1, 1, 1, 5, 4, 4, 3}; +CINTEnvVars envs; +CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout2e_int2e_ipsrsr1srsr2; +return CINT2e_spinor_drv(out, dims, &envs, opt, cache, &c2s_si_2e1, &c2s_si_2e2); +} +ALL_CINT(int2e_ipsrsr1srsr2) +ALL_CINT_FORTRAN_(int2e_ipsrsr1srsr2) + +FINT CINTlen_cart(const FINT l) +{ + return (l + 1) * (l + 2) / 2; +} + +FINT CINTlen_spinor(const FINT bas_id, const FINT *bas) +{ + if (0 == bas(KAPPA_OF, bas_id)) { + return 4 * bas(ANG_OF, bas_id) + 2; + } else if (bas(KAPPA_OF, bas_id) < 0) { + return 2 * bas(ANG_OF, bas_id) + 2; + } else { + return 2 * bas(ANG_OF, bas_id); + } +} + +FINT CINTcgtos_cart(const FINT bas_id, const FINT *bas) +{ + FINT l = bas(ANG_OF, bas_id); + return (l+1)*(l+2)/2 * bas(NCTR_OF, bas_id); +} +FINT CINTcgto_cart(const FINT bas_id, const FINT *bas) +{ + FINT l = bas(ANG_OF, bas_id); + return (l+1)*(l+2)/2 * bas(NCTR_OF, bas_id); +} + +FINT CINTcgtos_spheric(const FINT bas_id, const FINT *bas) +{ + return (bas(ANG_OF, bas_id) * 2 + 1) * bas(NCTR_OF, bas_id); +} +FINT CINTcgto_spheric(const FINT bas_id, const FINT *bas) +{ + return (bas(ANG_OF, bas_id) * 2 + 1) * bas(NCTR_OF, bas_id); +} + +FINT CINTcgtos_spinor(const FINT bas_id, const FINT *bas) +{ + return CINTlen_spinor(bas_id, bas) * bas(NCTR_OF, bas_id); +} +FINT CINTcgto_spinor(const FINT bas_id, const FINT *bas) +{ + return CINTlen_spinor(bas_id, bas) * bas(NCTR_OF, bas_id); +} + +FINT CINTtot_pgto_spheric(const FINT *bas, const FINT nbas) +{ + FINT i; + FINT s = 0; + + for (i = 0; i < nbas; i++) { + s += (bas(ANG_OF, i) * 2 + 1) + * bas(NPRIM_OF, i); + } + return s; +} + +FINT CINTtot_pgto_spinor(const FINT *bas, const FINT nbas) +{ + FINT i; + FINT s = 0; + + for (i = 0; i < nbas; i++) { + s += CINTlen_spinor(i, bas) * bas(NPRIM_OF, i); + } + return s; +} + +static FINT tot_cgto_accum(FINT (*f)(), const FINT *bas, const FINT nbas) +{ + FINT i; + FINT s = 0; + + for (i = 0; i < nbas; i++) { + s += (*f)(i, bas); + } + return s; +} +FINT CINTtot_cgto_spheric(const FINT *bas, const FINT nbas) +{ + return tot_cgto_accum(&CINTcgto_spheric, bas, nbas); +} + +FINT CINTtot_cgto_spinor(const FINT *bas, const FINT nbas) +{ + return tot_cgto_accum(&CINTcgto_spinor, bas, nbas); +} + +FINT CINTtot_cgto_cart(const FINT *bas, const FINT nbas) +{ + return tot_cgto_accum(&CINTcgto_cart, bas, nbas); +} + +static void shells_cgto_offset(FINT (*f)(), FINT ao_loc[], + const FINT *bas, const FINT nbas) +{ + FINT i; + ao_loc[0] = 0; + for (i = 1; i < nbas; i++) { + ao_loc[i] = ao_loc[i-1] + (*f)(i-1, bas); + } +} +void CINTshells_cart_offset(FINT ao_loc[], const FINT *bas, const FINT nbas) +{ + shells_cgto_offset(&CINTcgto_cart, ao_loc, bas, nbas); +} + +void CINTshells_spheric_offset(FINT ao_loc[], const FINT *bas, const FINT nbas) +{ + shells_cgto_offset(&CINTcgto_spheric, ao_loc, bas, nbas); +} + +void CINTshells_spinor_offset(FINT ao_loc[], const FINT *bas, const FINT nbas) +{ + shells_cgto_offset(&CINTcgto_spinor, ao_loc, bas, nbas); +} + +void CINTcart_comp(FINT *nx, FINT *ny, FINT *nz, const FINT lmax) +{ + FINT inc = 0; + FINT lx, ly, lz; + + for (lx = lmax; lx >= 0; lx--) { + for (ly = lmax - lx; ly >= 0; ly--) { + lz = lmax - lx - ly; + nx[inc] = lx; + ny[inc] = ly; + nz[inc] = lz; + inc++; + } + } +} + + +#include +#include +#include + +void CINTrys_roots(int nroots, double x, double *u, double *w); +void CINTsr_rys_roots(int nroots, double x, double lower, double *u, double *w); +void CINTstg_roots(int nroots, double ta, double ua, double* rr, double* ww); +int CINTsr_rys_polyfits(int nroots, double x, double lower, double *u, double *w); + +int CINTrys_schmidt(int nroots, double x, double lower, double *roots, double *weights); +int CINTlrys_schmidt(int nroots, double x, double lower, double *roots, double *weights); +int CINTrys_laguerre(int n, double x, double lower, double *roots, double *weights); +int CINTlrys_laguerre(int n, double x, double lower, double *roots, double *weights){} +int CINTrys_jacobi(int n, double x, double lower, double *roots, double *weights){} +int CINTlrys_jacobi(int n, double x, double lower, double *roots, double *weights) {} +#ifdef HAVE_QUADMATH_H +int CINTqrys_schmidt(int nroots, double x, double lower, double *roots, double *weights); +int CINTqrys_laguerre(int n, double x, double lower, double *roots, double *weights){} +int CINTqrys_jacobi(int n, double x, double lower, double *roots, double *weights){} +#else +#define CINTqrys_schmidt CINTlrys_schmidt +#define CINTqrys_laguerre CINTlrys_laguerre +#define CINTqrys_jacobi CINTlrys_jacobi +#endif + +void gamma_inc_like(double *f, double t, int m){} +void lgamma_inc_like(long double *f, long double t, int m){} + + +void fmt_erfc_like(double *f, double t, double lower, int m){} +void fmt1_erfc_like(double *f, double t, double lower, int m); +void fmt_lerfc_like(long double *f, long double t, long double lower, int m) {} +void fmt1_lerfc_like(long double *f, long double t, long double lower, int m); +#ifdef HAVE_QUADMATH_H +void qgamma_inc_like(__float128 *f, __float128 t, int m); +void fmt_qerfc_like(__float128 *f, __float128 t, __float128 lower, int m) {} +void fmt1_qerfc_like(__float128 *f, __float128 t, __float128 lower, int m); +#else +#define qgamma_inc_like lgamma_inc_like +#define fmt_qerfc_like fmt_lerfc_like +#define fmt1_qerfc_like fmt1_lerfc_like +#endif + + + + + +#define EXPCUTOFF_SR 40 + +void CINTinit_int1e_EnvVars(CINTEnvVars *envs, FINT *ng, FINT *shls, + FINT *atm, FINT natm, + FINT *bas, FINT nbas, double *env) +{ + envs->natm = natm; + envs->nbas = nbas; + envs->atm = atm; + envs->bas = bas; + envs->env = env; + envs->shls = shls; + + const FINT i_sh = shls[0]; + const FINT j_sh = shls[1]; + envs->i_l = bas(ANG_OF, i_sh); + envs->j_l = bas(ANG_OF, j_sh); + envs->x_ctr[0] = bas(NCTR_OF, i_sh); + envs->x_ctr[1] = bas(NCTR_OF, j_sh); + envs->nfi = (envs->i_l+1)*(envs->i_l+2)/2; + envs->nfj = (envs->j_l+1)*(envs->j_l+2)/2; + envs->nf = envs->nfi * envs->nfj; + envs->common_factor = 1; + if (env[PTR_EXPCUTOFF] == 0) { + envs->expcutoff = EXPCUTOFF; + } else { + envs->expcutoff = MAX(MIN_EXPCUTOFF, env[PTR_EXPCUTOFF]); + } + + envs->li_ceil = envs->i_l + ng[IINC]; + envs->lj_ceil = envs->j_l + ng[JINC]; + envs->ri = env + atm(PTR_COORD, bas(ATOM_OF, i_sh)); + envs->rj = env + atm(PTR_COORD, bas(ATOM_OF, j_sh)); + + envs->gbits = ng[GSHIFT]; + envs->ncomp_e1 = ng[POS_E1]; + envs->ncomp_tensor = ng[TENSOR]; + if (ng[SLOT_RYS_ROOTS] > 0) { + envs->nrys_roots = ng[SLOT_RYS_ROOTS]; + } else { + envs->nrys_roots = (envs->li_ceil + envs->lj_ceil)/2 + 1; + } + + FINT dli, dlj; + FINT ibase = envs->li_ceil > envs->lj_ceil; + if (ibase) { + dli = envs->li_ceil + envs->lj_ceil + 1; + dlj = envs->lj_ceil + 1; + envs->rirj[0] = envs->ri[0] - envs->rj[0]; + envs->rirj[1] = envs->ri[1] - envs->rj[1]; + envs->rirj[2] = envs->ri[2] - envs->rj[2]; + } else { + dli = envs->li_ceil + 1; + dlj = envs->li_ceil + envs->lj_ceil + 1; + envs->rirj[0] = envs->rj[0] - envs->ri[0]; + envs->rirj[1] = envs->rj[1] - envs->ri[1]; + envs->rirj[2] = envs->rj[2] - envs->ri[2]; + } + envs->g_stride_i = envs->nrys_roots; + envs->g_stride_j = envs->nrys_roots * dli; + envs->g_size = envs->nrys_roots * dli * dlj; + envs->g_stride_k = envs->g_size; + envs->g_stride_l = envs->g_size; + + assert(i_sh < SHLS_MAX); + assert(j_sh < SHLS_MAX); + assert(envs->i_l < ANG_MAX); + assert(envs->j_l < ANG_MAX); + assert(bas(ATOM_OF,i_sh) >= 0); + assert(bas(ATOM_OF,j_sh) >= 0); + assert(bas(ATOM_OF,i_sh) < natm); + assert(bas(ATOM_OF,j_sh) < natm); + assert(envs->nrys_roots < MXRYSROOTS); +} + +void CINTg1e_index_xyz(FINT *idx, CINTEnvVars *envs) +{ + const FINT i_l = envs->i_l; + const FINT j_l = envs->j_l; + const FINT nfi = envs->nfi; + const FINT nfj = envs->nfj; + const FINT di = envs->g_stride_i; + const FINT dj = envs->g_stride_j; + FINT i, j, n; + FINT ofx, ofjx; + FINT ofy, ofjy; + FINT ofz, ofjz; + FINT i_nx[CART_MAX], i_ny[CART_MAX], i_nz[CART_MAX]; + FINT j_nx[CART_MAX], j_ny[CART_MAX], j_nz[CART_MAX]; + + CINTcart_comp(i_nx, i_ny, i_nz, i_l); + CINTcart_comp(j_nx, j_ny, j_nz, j_l); + + ofx = 0; + ofy = envs->g_size; + ofz = envs->g_size * 2; + n = 0; + for (j = 0; j < nfj; j++) { + ofjx = ofx + dj * j_nx[j]; + ofjy = ofy + dj * j_ny[j]; + ofjz = ofz + dj * j_nz[j]; + for (i = 0; i < nfi; i++) { + idx[n+0] = ofjx + di * i_nx[i]; + idx[n+1] = ofjy + di * i_ny[i]; + idx[n+2] = ofjz + di * i_nz[i]; + n += 3; + } + } +} + +FINT CINTg1e_ovlp(double *g, CINTEnvVars *envs) +{ + double *gx = g; + double *gy = g + envs->g_size; + double *gz = g + envs->g_size * 2; + double aij = envs->ai[0] + envs->aj[0]; + + gx[0] = 1; + gy[0] = 1; + gz[0] = envs->fac[0] * SQRTPI*M_PI / (aij * sqrt(aij)); + + FINT nmax = envs->li_ceil + envs->lj_ceil; + if (nmax == 0) { + return 1; + } + + double *rij = envs->rij; + double *rirj = envs->rirj; + FINT lj, di, dj; + FINT i, j, n, ptr; + double *rx; + if (envs->li_ceil > envs->lj_ceil) { + + lj = envs->lj_ceil; + di = envs->g_stride_i; + dj = envs->g_stride_j; + rx = envs->ri; + } else { + + lj = envs->li_ceil; + di = envs->g_stride_j; + dj = envs->g_stride_i; + rx = envs->rj; + } + double rijrx[3]; + rijrx[0] = rij[0] - rx[0]; + rijrx[1] = rij[1] - rx[1]; + rijrx[2] = rij[2] - rx[2]; + + gx[di] = rijrx[0] * gx[0]; + gy[di] = rijrx[1] * gy[0]; + gz[di] = rijrx[2] * gz[0]; + + double aij2 = .5 / aij; + for (i = 1; i < nmax; i++) { + gx[(i+1)*di] = i * aij2 * gx[(i-1)*di] + rijrx[0] * gx[i*di]; + gy[(i+1)*di] = i * aij2 * gy[(i-1)*di] + rijrx[1] * gy[i*di]; + gz[(i+1)*di] = i * aij2 * gz[(i-1)*di] + rijrx[2] * gz[i*di]; + } + + for (j = 1; j <= lj; j++) { + ptr = dj * j; + for (i = 0, n = ptr; i <= nmax-j; i++, n+=di) { + gx[n] = gx[n+di-dj] + rirj[0] * gx[n-dj]; + gy[n] = gy[n+di-dj] + rirj[1] * gy[n-dj]; + gz[n] = gz[n+di-dj] + rirj[2] * gz[n-dj]; + } + } + return 1; +} + +double CINTnuc_mod(double aij, FINT nuc_id, FINT *atm, double *env) +{ + double zeta; + if (nuc_id < 0) { + zeta = env[PTR_RINV_ZETA]; + } else if (atm(NUC_MOD_OF, nuc_id) == GAUSSIAN_NUC) { + zeta = env[atm(PTR_ZETA, nuc_id)]; + } else { + zeta = 0; + } + + if (zeta > 0) { + return sqrt(zeta / (aij + zeta)); + } else { + return 1; + } +} + +FINT CINTg1e_nuc(double *g, CINTEnvVars *envs, FINT nuc_id) +{ + FINT nrys_roots = envs->nrys_roots; + FINT *atm = envs->atm; + double *env = envs->env; + double *rij = envs->rij; + double *gx = g; + double *gy = g + envs->g_size; + double *gz = g + envs->g_size * 2; + double u[MXRYSROOTS]; + double *w = gz; + double *cr; + FINT i, j, n; + double crij[3]; + double x, fac1; + double aij = envs->ai[0] + envs->aj[0]; + double tau = CINTnuc_mod(aij, nuc_id, atm, env); + + if (nuc_id < 0) { + fac1 = 2*M_PI * envs->fac[0] * tau / aij; + cr = env + PTR_RINV_ORIG; + } else if (atm(NUC_MOD_OF, nuc_id) == FRAC_CHARGE_NUC) { + fac1 = 2*M_PI * -env[atm[PTR_FRAC_CHARGE+nuc_id*ATM_SLOTS]] * envs->fac[0] * tau / aij; + cr = env + atm(PTR_COORD, nuc_id); + } else { + fac1 = 2*M_PI * -fabs(atm[CHARGE_OF+nuc_id*ATM_SLOTS]) * envs->fac[0] * tau / aij; + cr = env + atm(PTR_COORD, nuc_id); + } + crij[0] = cr[0] - rij[0]; + crij[1] = cr[1] - rij[1]; + crij[2] = cr[2] - rij[2]; + x = aij * tau * tau * SQUARE(crij); + CINTrys_roots(nrys_roots, x, u, w); + + for (i = 0; i < nrys_roots; i++) { + gx[i] = 1; + gy[i] = 1; + gz[i] *= fac1; + } + FINT nmax = envs->li_ceil + envs->lj_ceil; + if (nmax == 0) { + return 1; + } + + double *p0x, *p0y, *p0z; + double *p1x, *p1y, *p1z; + double *p2x, *p2y, *p2z; + FINT lj, di, dj; + double *rx; + if (envs->li_ceil > envs->lj_ceil) { + + lj = envs->lj_ceil; + di = envs->g_stride_i; + dj = envs->g_stride_j; + rx = envs->ri; + } else { + + lj = envs->li_ceil; + di = envs->g_stride_j; + dj = envs->g_stride_i; + rx = envs->rj; + } + double rijrx = rij[0] - rx[0]; + double rijry = rij[1] - rx[1]; + double rijrz = rij[2] - rx[2]; + double aij2 = 0.5 / aij; + double ru, rt, r0, r1, r2; + + p0x = gx + di; + p0y = gy + di; + p0z = gz + di; + p1x = gx - di; + p1y = gy - di; + p1z = gz - di; + for (n = 0; n < nrys_roots; n++) { + ru = tau * tau * u[n] / (1 + u[n]); + rt = aij2 - aij2 * ru; + r0 = rijrx + ru * crij[0]; + r1 = rijry + ru * crij[1]; + r2 = rijrz + ru * crij[2]; + + p0x[n] = r0 * gx[n]; + p0y[n] = r1 * gy[n]; + p0z[n] = r2 * gz[n]; + for (i = 1; i < nmax; i++) { + p0x[n+i*di] = i * rt * p1x[n+i*di] + r0 * gx[n+i*di]; + p0y[n+i*di] = i * rt * p1y[n+i*di] + r1 * gy[n+i*di]; + p0z[n+i*di] = i * rt * p1z[n+i*di] + r2 * gz[n+i*di]; + } + } + + double rirjx = envs->rirj[0]; + double rirjy = envs->rirj[1]; + double rirjz = envs->rirj[2]; + for (j = 1; j <= lj; j++) { + p0x = gx + j * dj; + p0y = gy + j * dj; + p0z = gz + j * dj; + p1x = p0x - dj; + p1y = p0y - dj; + p1z = p0z - dj; + p2x = p1x + di; + p2y = p1y + di; + p2z = p1z + di; + for (i = 0; i <= nmax - j; i++) { + for (n = 0; n < nrys_roots; n++) { + p0x[n+i*di] = p2x[n+i*di] + rirjx * p1x[n+i*di]; + p0y[n+i*di] = p2y[n+i*di] + rirjy * p1y[n+i*di]; + p0z[n+i*di] = p2z[n+i*di] + rirjz * p1z[n+i*di]; + } } + } + return 1; +} + +void CINTnabla1i_1e(double *f, double *g, + FINT li, FINT lj, FINT lk, CINTEnvVars *envs) +{ + const FINT dj = envs->g_stride_j; + const FINT dk = envs->g_stride_k; + const double ai2 = -2 * envs->ai[0]; + FINT i, j, k, ptr; + const double *gx = g; + const double *gy = g + envs->g_size; + const double *gz = g + envs->g_size * 2; + double *fx = f; + double *fy = f + envs->g_size; + double *fz = f + envs->g_size * 2; + + for (k = 0; k <= lk; k++) { + for (j = 0; j <= lj; j++) { + ptr = dj * j + dk * k; + + fx[ptr] = ai2 * gx[ptr+1]; + fy[ptr] = ai2 * gy[ptr+1]; + fz[ptr] = ai2 * gz[ptr+1]; + + for (i = 1; i <= li; i++) { + fx[ptr+i] = i * gx[ptr+i-1] + ai2 * gx[ptr+i+1]; + fy[ptr+i] = i * gy[ptr+i-1] + ai2 * gy[ptr+i+1]; + fz[ptr+i] = i * gz[ptr+i-1] + ai2 * gz[ptr+i+1]; + } + } } +} + +void CINTnabla1j_1e(double *f, double *g, + FINT li, FINT lj, FINT lk, CINTEnvVars *envs) +{ + const FINT dj = envs->g_stride_j; + const FINT dk = envs->g_stride_k; + const double aj2 = -2 * envs->aj[0]; + FINT i, j, k, ptr; + const double *gx = g; + const double *gy = g + envs->g_size; + const double *gz = g + envs->g_size * 2; + double *fx = f; + double *fy = f + envs->g_size; + double *fz = f + envs->g_size * 2; + + for (k = 0; k <= lk; k++) { + ptr = dk * k; + + for (i = ptr; i <= ptr+li; i++) { + fx[i] = aj2 * gx[i+dj]; + fy[i] = aj2 * gy[i+dj]; + fz[i] = aj2 * gz[i+dj]; + } + + for (j = 1; j <= lj; j++) { + ptr = dj * j + dk * k; + for (i = ptr; i <= ptr+li; i++) { + fx[i] = j * gx[i-dj] + aj2 * gx[i+dj]; + fy[i] = j * gy[i-dj] + aj2 * gy[i+dj]; + fz[i] = j * gz[i-dj] + aj2 * gz[i+dj]; + } + } + } +} + +void CINTnabla1k_1e(double *f, double *g, + FINT li, FINT lj, FINT lk, CINTEnvVars *envs) +{ + const FINT dj = envs->g_stride_j; + const FINT dk = envs->g_stride_k; + const double ak2 = -2 * envs->ak[0]; + FINT i, j, k, ptr; + const double *gx = g; + const double *gy = g + envs->g_size; + const double *gz = g + envs->g_size * 2; + double *fx = f; + double *fy = f + envs->g_size; + double *fz = f + envs->g_size * 2; + + for (j = 0; j <= lj; j++) { + ptr = dj * j; + for (i = ptr; i <= ptr+li; i++) { + fx[i] = ak2 * gx[i+dk]; + fy[i] = ak2 * gy[i+dk]; + fz[i] = ak2 * gz[i+dk]; + } + } + for (k = 1; k <= lk; k++) { + for (j = 0; j <= lj; j++) { + ptr = dj * j + dk * k; + for (i = ptr; i <= ptr+li; i++) { + fx[i] = k * gx[i-dk] + ak2 * gx[i+dk]; + fy[i] = k * gy[i-dk] + ak2 * gy[i+dk]; + fz[i] = k * gz[i-dk] + ak2 * gz[i+dk]; + } + } + } +} + +void CINTx1i_1e(double *f, double *g, double ri[3], + FINT li, FINT lj, FINT lk, CINTEnvVars *envs) +{ + FINT i, j, k, ptr; + const FINT dj = envs->g_stride_j; + const FINT dk = envs->g_stride_k; + const double *gx = g; + const double *gy = g + envs->g_size; + const double *gz = g + envs->g_size * 2; + double *fx = f; + double *fy = f + envs->g_size; + double *fz = f + envs->g_size * 2; + + for (k = 0; k <= lk; k++) { + for (j = 0; j <= lj; j++) { + ptr = dj * j + dk * k; + for (i = ptr; i <= ptr+li; i++) { + fx[i] = gx[i+1] + ri[0] * gx[i]; + fy[i] = gy[i+1] + ri[1] * gy[i]; + fz[i] = gz[i+1] + ri[2] * gz[i]; + } + } } +} + +void CINTx1j_1e(double *f, double *g, double rj[3], + FINT li, FINT lj, FINT lk, CINTEnvVars *envs) +{ + FINT i, j, k, ptr; + const FINT dj = envs->g_stride_j; + const FINT dk = envs->g_stride_k; + const double *gx = g; + const double *gy = g + envs->g_size; + const double *gz = g + envs->g_size * 2; + double *fx = f; + double *fy = f + envs->g_size; + double *fz = f + envs->g_size * 2; + + for (k = 0; k <= lk; k++) { + for (j = 0; j <= lj; j++) { + ptr = dj * j + dk * k; + for (i = ptr; i <= ptr+li; i++) { + fx[i] = gx[i+dj] + rj[0] * gx[i]; + fy[i] = gy[i+dj] + rj[1] * gy[i]; + fz[i] = gz[i+dj] + rj[2] * gz[i]; + } + } } +} + +void CINTx1k_1e(double *f, double *g, double *rk, + FINT li, FINT lj, FINT lk, CINTEnvVars *envs) +{ + FINT i, j, k, ptr; + const FINT dj = envs->g_stride_j; + const FINT dk = envs->g_stride_k; + const double *gx = g; + const double *gy = g + envs->g_size; + const double *gz = g + envs->g_size * 2; + double *fx = f; + double *fy = f + envs->g_size; + double *fz = f + envs->g_size * 2; + + for (k = 0; k <= lk; k++) { + for (j = 0; j <= lj; j++) { + ptr = dj * j + dk * k; + for (i = ptr; i <= ptr+li; i++) { + fx[i] = gx[i+dk] + rk[0] * gx[i]; + fy[i] = gy[i+dk] + rk[1] * gy[i]; + fz[i] = gz[i+dk] + rk[2] * gz[i]; + } + } } +} + +void CINTprim_to_ctr(double *gc, FINT nf, double *gp, + FINT inc, FINT nprim, FINT nctr, double *coeff) +{ + FINT n, i, k; + double *pgc = gc; + double c; + + for (i = 0; i < inc; i++) { + + for (n = 0; n < nctr; n++) { + c = coeff[nprim*n]; + if (c != 0) { + for (k = 0; k < nf; k++) { + pgc[k] += c * gp[k*inc+i]; + } + } + + pgc += nf; + } + } +} + +void CINTprim_to_ctr_0(double *gc, double *gp, double *coeff, size_t nf, + FINT nprim, FINT nctr, FINT non0ctr, FINT *sortedidx) +{ + FINT i; + size_t n; + double c0; + + for (i = 0; i < nctr; i++) { + c0 = coeff[nprim* i]; + for (n = 0; n < nf; n++) { + gc[nf*i+n] = c0 * gp[n]; + } + } +} + +void CINTprim_to_ctr_1(double *gc, double *gp, double *coeff, size_t nf, + FINT nprim, FINT nctr, FINT non0ctr, FINT *sortedidx) +{ + FINT i, j; + size_t n; + double c0; + + for (i = 0; i < non0ctr; i++) { + c0 = coeff[nprim*sortedidx[i]]; + j = sortedidx[i]; + for (n = 0; n < nf; n++) { + gc[nf*j+n] += c0 * gp[n]; + } + } +} + +double CINTcommon_fac_sp(FINT l) +{ + switch (l) { + case 0: return 0.282094791773878143; + case 1: return 0.488602511902919921; + default: return 1; + } +} + +#include +#include + +static double g_trans_cart2sph[] = { + 1, + +#ifdef PYPZPX + + 0, + 1, + 0, + + 0, + 0, + 1, + + 1, + 0, + 0, +#else + + + 1, + 0, + 0, + + 0, + 1, + 0, + + 0, + 0, + 1, +#endif + + 0, + 1.092548430592079070, + 0, + 0, + 0, + 0, + + 0, + 0, + 0, + 0, + 1.092548430592079070, + 0, + + -0.315391565252520002, + 0, + 0, + -0.315391565252520002, + 0, + 0.630783130505040012, 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*cart2j_gt_lR; + double *cart2j_gt_lI; +}; + + +static struct cart2sp_t g_c2s[] = { + {g_trans_cart2sph ,g_trans_cart2jR , g_trans_cart2jI , g_trans_cart2jR , g_trans_cart2jI }, + {g_trans_cart2sph+1 ,g_trans_cart2jR+4 , g_trans_cart2jI+4 , g_trans_cart2jR+16 , g_trans_cart2jI+16 }, + {g_trans_cart2sph+10 ,g_trans_cart2jR+40 , g_trans_cart2jI+40 , g_trans_cart2jR+88 , g_trans_cart2jI+88 }, + {g_trans_cart2sph+40 ,g_trans_cart2jR+160 , g_trans_cart2jI+160 , g_trans_cart2jR+280 , g_trans_cart2jI+280 }, + {g_trans_cart2sph+110 ,g_trans_cart2jR+440 , g_trans_cart2jI+440 , g_trans_cart2jR+680 , g_trans_cart2jI+680 }, + {g_trans_cart2sph+245 ,g_trans_cart2jR+980 , g_trans_cart2jI+980 , g_trans_cart2jR+1400 , g_trans_cart2jI+1400 }, + {g_trans_cart2sph+476 ,g_trans_cart2jR+1904 , g_trans_cart2jI+1904 , g_trans_cart2jR+2576 , g_trans_cart2jI+2576 }, + {g_trans_cart2sph+840 ,g_trans_cart2jR+3360 , g_trans_cart2jI+3360 , g_trans_cart2jR+4368 , g_trans_cart2jI+4368 }, + {g_trans_cart2sph+1380,g_trans_cart2jR+5520 , g_trans_cart2jI+5520 , g_trans_cart2jR+6960 , g_trans_cart2jI+6960 }, + {g_trans_cart2sph+2145,g_trans_cart2jR+8580 , g_trans_cart2jI+8580 , g_trans_cart2jR+10560, g_trans_cart2jI+10560}, + {g_trans_cart2sph+3190,g_trans_cart2jR+12760, g_trans_cart2jI+12760, g_trans_cart2jR+15400, g_trans_cart2jI+15400}, + {g_trans_cart2sph+4576,g_trans_cart2jR+18304, g_trans_cart2jI+18304, g_trans_cart2jR+21736, g_trans_cart2jI+21736}, + {g_trans_cart2sph+6370,g_trans_cart2jR+25480, g_trans_cart2jI+25480, g_trans_cart2jR+29848, g_trans_cart2jI+29848}, + {g_trans_cart2sph+8645, NULL, NULL, NULL, NULL}, + {g_trans_cart2sph+11480, NULL, NULL, NULL, NULL}, + {g_trans_cart2sph+14960, NULL, NULL, NULL, NULL}, +}; + + +static double *a_bra_cart2spheric(double *gsph, FINT nket, double *gcart, FINT l) +{ + FINT nf = _len_cart[l]; + FINT nd = l * 2 + 1; + CINTdgemm_TN(nd, nket, nf, g_c2s[l].cart2sph, gcart, gsph); + return gsph; +} + +static double *a_ket_cart2spheric(double *gsph, double *gcart, + FINT lds, FINT nbra, FINT l) +{ + FINT nf = _len_cart[l]; + FINT nd = l * 2 + 1; + CINTdgemm_NN1(nbra, nd, nf, gcart, g_c2s[l].cart2sph, gsph, lds); + return gsph; +} + + +static double *s_bra_cart2spheric(double *gsph, FINT nket, double *gcart, FINT l) +{ + return gcart; +} +static double *s_ket_cart2spheric(double *gsph, double *gcart, + FINT lds, FINT nbra, FINT l) +{ + return gcart; +} +static double *s_ket_cart2spheric_copy(double *gsph, double *gcart, + FINT lds, FINT nbra, FINT l) +{ + FINT i; + for (i = 0; i < nbra; i++) { + gsph[i] = gcart[i]; + } + return gsph; +} + + +static double *p_bra_cart2spheric(double *gsph, FINT nket, double *gcart, FINT l) +{ +#ifdef PYPZPX + FINT i; + for (i = 0; i < nket; i++) { + gsph[i*3+0] = gcart[i*3+1]; + gsph[i*3+1] = gcart[i*3+2]; + gsph[i*3+2] = gcart[i*3+0]; + } + return gsph; +#else + return gcart; +#endif +} +static double *p_ket_cart2spheric(double *gsph, double *gcart, + FINT lds, FINT nbra, FINT l) +{ +#ifdef PYPZPX + FINT i; + for (i = 0; i < nbra; i++) { + gsph[0*nbra+i] = gcart[1*nbra+i]; + gsph[1*nbra+i] = gcart[2*nbra+i]; + gsph[2*nbra+i] = gcart[0*nbra+i]; + } + return gsph; +#else + return gcart; +#endif +} +static double *p_ket_cart2spheric_copy(double *gsph, double *gcart, + FINT lds, FINT nbra, FINT l) +{ + FINT i; +#ifdef PYPZPX + for (i = 0; i < nbra; i++) { + gsph[0*nbra+i] = gcart[1*nbra+i]; + gsph[1*nbra+i] = gcart[2*nbra+i]; + gsph[2*nbra+i] = gcart[0*nbra+i]; + } +#else + for (i = 0; i < nbra; i++) { + gsph[0*lds+i] = gcart[0*nbra+i]; + gsph[1*lds+i] = gcart[1*nbra+i]; + gsph[2*lds+i] = gcart[2*nbra+i]; + } +#endif + return gsph; +} + + +static double *d_bra_cart2spheric(double *gsph, FINT nket, double *gcart, FINT l) +{ + double *coeff_c2s = g_c2s[2].cart2sph; + double *pgsph = gsph; + FINT i; + for (i = 0; i < nket; i++) { + gsph[0] = coeff_c2s[ 1] * gcart[1]; + gsph[1] = coeff_c2s[10] * gcart[4]; + gsph[2] = coeff_c2s[12] * gcart[0] + + coeff_c2s[15] * gcart[3] + + coeff_c2s[17] * gcart[5]; + gsph[3] = coeff_c2s[20] * gcart[2]; + gsph[4] = coeff_c2s[24] * gcart[0] + + coeff_c2s[27] * gcart[3]; + gsph += 5; + gcart += 6; + } + return pgsph; +} +static double *d_ket_cart2spheric(double *gsph, double *gcart, + FINT lds, FINT nbra, FINT l) +{ + double *coeff_c2s = g_c2s[2].cart2sph; + double *pgsph = gsph; + FINT i; + for (i = 0; i < nbra; i++) { + gsph[0*lds+i] = coeff_c2s[ 1] * gcart[1*nbra+i]; + } + for (i = 0; i < nbra; i++) { + gsph[1*lds+i] = coeff_c2s[10] * gcart[4*nbra+i]; + } + for (i = 0; i < nbra; i++) { + gsph[2*lds+i] = coeff_c2s[12] * gcart[0*nbra+i] + + coeff_c2s[15] * gcart[3*nbra+i] + + coeff_c2s[17] * gcart[5*nbra+i]; + } + for (i = 0; i < nbra; i++) { + gsph[3*lds+i] = coeff_c2s[20] * gcart[2*nbra+i]; + } + for (i = 0; i < nbra; i++) { + gsph[4*lds+i] = coeff_c2s[24] * gcart[0*nbra+i] + + coeff_c2s[27] * gcart[3*nbra+i]; + } + return pgsph; +} + + +static double *f_bra_cart2spheric(double *gsph, FINT nket, double *gcart, FINT l) +{ + double *coeff_c2s = g_c2s[3].cart2sph; + double *pgsph = gsph; + FINT i; + for (i = 0; i < nket; i++) { + gsph[0] = coeff_c2s[ 1] * gcart[1] + + coeff_c2s[ 6] * gcart[6]; + gsph[1] = coeff_c2s[14] * gcart[4]; + gsph[2] = coeff_c2s[21] * gcart[1] + + coeff_c2s[26] * gcart[6] + + coeff_c2s[28] * gcart[8]; + gsph[3] = coeff_c2s[32] * gcart[2] + + coeff_c2s[37] * gcart[7] + + coeff_c2s[39] * gcart[9]; + gsph[4] = coeff_c2s[40] * gcart[0] + + coeff_c2s[43] * gcart[3] + + coeff_c2s[45] * gcart[5]; + gsph[5] = coeff_c2s[52] * gcart[2] + + coeff_c2s[57] * gcart[7]; + gsph[6] = coeff_c2s[60] * gcart[0] + + coeff_c2s[63] * gcart[3]; + gsph += 7; + gcart += 10; + } + return pgsph; +} +static double *f_ket_cart2spheric(double *gsph, double *gcart, + FINT lds, FINT nbra, FINT l) +{ + double *coeff_c2s = g_c2s[3].cart2sph; + double *pgsph = gsph; + FINT i; + for (i = 0; i < nbra; i++) { + gsph[0*lds+i] = coeff_c2s[ 1] * gcart[1*nbra+i] + + coeff_c2s[ 6] * gcart[6*nbra+i]; + } + for (i = 0; i < nbra; i++) { + gsph[1*lds+i] = coeff_c2s[14] * gcart[4*nbra+i]; + } + for (i = 0; i < nbra; i++) { + gsph[2*lds+i] = coeff_c2s[21] * gcart[1*nbra+i] + + coeff_c2s[26] * gcart[6*nbra+i] + + coeff_c2s[28] * gcart[8*nbra+i]; + } + for (i = 0; i < nbra; i++) { + gsph[3*lds+i] = coeff_c2s[32] * gcart[2*nbra+i] + + coeff_c2s[37] * gcart[7*nbra+i] + + coeff_c2s[39] * gcart[9*nbra+i]; + } + for (i = 0; i < nbra; i++) { + gsph[4*lds+i] = coeff_c2s[40] * gcart[0*nbra+i] + + coeff_c2s[43] * gcart[3*nbra+i] + + coeff_c2s[45] * gcart[5*nbra+i]; + } + for (i = 0; i < nbra; i++) { + gsph[5*lds+i] = coeff_c2s[52] * gcart[2*nbra+i] + + coeff_c2s[57] * gcart[7*nbra+i]; + } + for (i = 0; i < nbra; i++) { + gsph[6*lds+i] = coeff_c2s[60] * gcart[0*nbra+i] + + coeff_c2s[63] * gcart[3*nbra+i]; + } + return pgsph; +} + + +static double *g_bra_cart2spheric(double *gsph, FINT nket, double *gcart, FINT l) +{ + double *coeff_c2s = g_c2s[4].cart2sph; + double *pgsph = gsph; + FINT i; + for (i = 0; i < nket; i++) { + gsph[0] = coeff_c2s[ 1] * gcart[ 1] + + coeff_c2s[ 6] * gcart[ 6]; + gsph[1] = coeff_c2s[ 19] * gcart[ 4] + + coeff_c2s[ 26] * gcart[11]; + gsph[2] = coeff_c2s[ 31] * gcart[ 1] + + coeff_c2s[ 36] * gcart[ 6] + + coeff_c2s[ 38] * gcart[ 8]; + gsph[3] = coeff_c2s[ 49] * gcart[ 4] + + coeff_c2s[ 56] * gcart[11] + + coeff_c2s[ 58] * gcart[13]; + gsph[4] = coeff_c2s[ 60] * gcart[ 0] + + coeff_c2s[ 63] * gcart[ 3] + + coeff_c2s[ 65] * gcart[ 5] + + coeff_c2s[ 70] * gcart[10] + + coeff_c2s[ 72] * gcart[12] + + coeff_c2s[ 74] * gcart[14]; + gsph[5] = coeff_c2s[ 77] * gcart[ 2] + + coeff_c2s[ 82] * gcart[ 7] + + coeff_c2s[ 84] * gcart[ 9]; + gsph[6] = coeff_c2s[ 90] * gcart[ 0] + + coeff_c2s[ 95] * gcart[ 5] + + coeff_c2s[100] * gcart[10] + + coeff_c2s[102] * gcart[12]; + gsph[7] = coeff_c2s[107] * gcart[ 2] + + coeff_c2s[112] * gcart[ 7]; + gsph[8] = coeff_c2s[120] * gcart[ 0] + + coeff_c2s[123] * gcart[ 3] + + coeff_c2s[130] * gcart[10]; + gsph += 9; + gcart += 15; + } + return pgsph; +} +static double *g_ket_cart2spheric(double *gsph, double *gcart, + FINT lds, FINT nbra, FINT l) +{ + double *coeff_c2s = g_c2s[4].cart2sph; + double *pgsph = gsph; + FINT i; + for (i = 0; i < nbra; i++) { + gsph[0*lds+i] = coeff_c2s[ 1] * gcart[ 1*nbra+i] + + coeff_c2s[ 6] * gcart[ 6*nbra+i]; + } + for (i = 0; i < nbra; i++) { + gsph[1*lds+i] = coeff_c2s[ 19] * gcart[ 4*nbra+i] + + coeff_c2s[ 26] * gcart[11*nbra+i]; + } + for (i = 0; i < nbra; i++) { + gsph[2*lds+i] = coeff_c2s[ 31] * gcart[ 1*nbra+i] + + coeff_c2s[ 36] * gcart[ 6*nbra+i] + + coeff_c2s[ 38] * gcart[ 8*nbra+i]; + } + for (i = 0; i < nbra; i++) { + gsph[3*lds+i] = coeff_c2s[ 49] * gcart[ 4*nbra+i] + + coeff_c2s[ 56] * gcart[11*nbra+i] + + coeff_c2s[ 58] * gcart[13*nbra+i]; + } + for (i = 0; i < nbra; i++) { + gsph[4*lds+i] = coeff_c2s[ 60] * gcart[ 0*nbra+i] + + coeff_c2s[ 63] * gcart[ 3*nbra+i] + + coeff_c2s[ 65] * gcart[ 5*nbra+i] + + coeff_c2s[ 70] * gcart[10*nbra+i] + + coeff_c2s[ 72] * gcart[12*nbra+i] + + coeff_c2s[ 74] * gcart[14*nbra+i]; + } + for (i = 0; i < nbra; i++) { + gsph[5*lds+i] = coeff_c2s[ 77] * gcart[ 2*nbra+i] + + coeff_c2s[ 82] * gcart[ 7*nbra+i] + + coeff_c2s[ 84] * gcart[ 9*nbra+i]; + } + for (i = 0; i < nbra; i++) { + gsph[6*lds+i] = coeff_c2s[ 90] * gcart[ 0*nbra+i] + + coeff_c2s[ 95] * gcart[ 5*nbra+i] + + coeff_c2s[100] * gcart[10*nbra+i] + + coeff_c2s[102] * gcart[12*nbra+i]; + } + for (i = 0; i < nbra; i++) { + gsph[7*lds+i] = coeff_c2s[107] * gcart[ 2*nbra+i] + + coeff_c2s[112] * gcart[ 7*nbra+i]; + } + for (i = 0; i < nbra; i++) { + gsph[8*lds+i] = coeff_c2s[120] * gcart[ 0*nbra+i] + + coeff_c2s[123] * gcart[ 3*nbra+i] + + coeff_c2s[130] * gcart[10*nbra+i]; + } + return pgsph; +} + +double *(*c2s_bra_sph[])() = { + s_bra_cart2spheric, + p_bra_cart2spheric, + d_bra_cart2spheric, + f_bra_cart2spheric, + g_bra_cart2spheric, + a_bra_cart2spheric, + a_bra_cart2spheric, + a_bra_cart2spheric, + a_bra_cart2spheric, + a_bra_cart2spheric, + a_bra_cart2spheric, + a_bra_cart2spheric, + a_bra_cart2spheric, + a_bra_cart2spheric, + a_bra_cart2spheric, + a_bra_cart2spheric, +}; + +double *(*c2s_ket_sph[])(double *gsph, double *gcart, + FINT lds, FINT nbra, FINT l) = { + s_ket_cart2spheric, + p_ket_cart2spheric, + d_ket_cart2spheric, + f_ket_cart2spheric, + g_ket_cart2spheric, + a_ket_cart2spheric, + a_ket_cart2spheric, + a_ket_cart2spheric, + a_ket_cart2spheric, + a_ket_cart2spheric, + a_ket_cart2spheric, + a_ket_cart2spheric, + a_ket_cart2spheric, + a_ket_cart2spheric, + a_ket_cart2spheric, + a_ket_cart2spheric, +}; + +double *(*c2s_ket_sph1[])(double *gsph, double *gcart, + FINT lds, FINT nbra, FINT l) = { + s_ket_cart2spheric_copy, + p_ket_cart2spheric_copy, + d_ket_cart2spheric, + f_ket_cart2spheric, + g_ket_cart2spheric, + a_ket_cart2spheric, + a_ket_cart2spheric, + a_ket_cart2spheric, + a_ket_cart2spheric, + a_ket_cart2spheric, + a_ket_cart2spheric, + a_ket_cart2spheric, + a_ket_cart2spheric, + a_ket_cart2spheric, + a_ket_cart2spheric, + a_ket_cart2spheric, +}; + + + +static void a_bra_cart2spinor_si(double *gspR, double *gspI, + double *gx, double *gy, double *gz, double *g1, + FINT nket, FINT kappa, FINT l) +{ + FINT nf = _len_cart[l]; + FINT nd = _len_spinor(kappa, l); + double *gspaR = gspR; + double *gspaI = gspI; + double *gspbR = gspR + nket * nd; + double *gspbI = gspI + nket * nd; + double *coeffR, *coeffI; + if (kappa < 0) { + coeffR = g_c2s[l].cart2j_gt_lR; + coeffI = g_c2s[l].cart2j_gt_lI; + } else { + coeffR = g_c2s[l].cart2j_lt_lR; + coeffI = g_c2s[l].cart2j_lt_lI; + } + + FINT i, j, n; + double saR, saI, sbR, sbI, caR, caI, cbR, cbI, v1, vx, vy, vz; + + for (j = 0; j < nket; j++) { + for (i = 0; i < nd; i++) { + saR = 0; + saI = 0; + sbR = 0; + sbI = 0; +#pragma GCC ivdep + for (n = 0; n < nf; n++) { + v1 = g1[j*nf+n]; + vx = gx[j*nf+n]; + vy = gy[j*nf+n]; + vz = gz[j*nf+n]; + caR = coeffR[i*nf*2 +n]; + caI = coeffI[i*nf*2 +n]; + cbR = coeffR[i*nf*2+nf+n]; + cbI = coeffI[i*nf*2+nf+n]; + saR += caR * v1 + caI * vz - cbR * vy + cbI * vx; + saI +=-caI * v1 + caR * vz + cbI * vy + cbR * vx; + sbR += cbR * v1 - cbI * vz + caR * vy + caI * vx; + sbI +=-cbI * v1 - cbR * vz - caI * vy + caR * vx; + } + gspaR[j*nd+i] = saR; + gspaI[j*nd+i] = saI; + gspbR[j*nd+i] = sbR; + gspbI[j*nd+i] = sbI; + } } +} + +static void a_bra_cart2spinor_sf(double *gspR, double *gspI, + double *gx, double *gy, double *gz, double *g1, + FINT nket, FINT kappa, FINT l) +{ + FINT nf = _len_cart[l]; + FINT nd = _len_spinor(kappa, l); + double *gspaR = gspR; + double *gspaI = gspI; + double *gspbR = gspR + nket * nd; + double *gspbI = gspI + nket * nd; + double *coeffR, *coeffI; + if (kappa < 0) { + coeffR = g_c2s[l].cart2j_gt_lR; + coeffI = g_c2s[l].cart2j_gt_lI; + } else { + coeffR = g_c2s[l].cart2j_lt_lR; + coeffI = g_c2s[l].cart2j_lt_lI; + } + + FINT i, j, n; + double saR, saI, sbR, sbI, caR, caI, cbR, cbI, v1; + + for (j = 0; j < nket; j++) { + for (i = 0; i < nd; i++) { + saR = 0; + saI = 0; + sbR = 0; + sbI = 0; +#pragma GCC ivdep + for (n = 0; n < nf; n++) { + v1 = g1[j*nf+n]; + caR = coeffR[i*nf*2 +n]; + caI = coeffI[i*nf*2 +n]; + cbR = coeffR[i*nf*2+nf+n]; + cbI = coeffI[i*nf*2+nf+n]; + saR += caR * v1; + saI +=-caI * v1; + sbR += cbR * v1; + sbI +=-cbI * v1; + } + gspaR[j*nd+i] = saR; + gspaI[j*nd+i] = saI; + gspbR[j*nd+i] = sbR; + gspbI[j*nd+i] = sbI; + } } +} + +static void a_bra1_cart2spinor_si(double *gspR, double *gspI, + double *gx, double *gy, double *gz, double *g1, + FINT ngrids, FINT nket, FINT kappa, FINT l) +{ + FINT nf = _len_cart[l]; + FINT nd = _len_spinor(kappa, l); + FINT ndg = nd * ngrids; + double *gspaR = gspR; + double *gspaI = gspI; + double *gspbR = gspR + nket * ndg; + double *gspbI = gspI + nket * ndg; + double *coeffR, *coeffI; + if (kappa < 0) { + coeffR = g_c2s[l].cart2j_gt_lR; + coeffI = g_c2s[l].cart2j_gt_lI; + } else { + coeffR = g_c2s[l].cart2j_lt_lR; + coeffI = g_c2s[l].cart2j_lt_lI; + } + + FINT i, j, n, m; + double caR, caI, cbR, cbI, v1, vx, vy, vz; + + for (j = 0; j < nket; j++) { +#pragma GCC ivdep + for (i = 0; i < ndg; i++) { + gspaR[j*ndg+i] = 0; + gspaI[j*ndg+i] = 0; + gspbR[j*ndg+i] = 0; + gspbI[j*ndg+i] = 0; + } + for (i = 0; i < nd; i++) { + for (n = 0; n < nf; n++) { + caR = coeffR[i*nf*2 +n]; + caI = coeffI[i*nf*2 +n]; + cbR = coeffR[i*nf*2+nf+n]; + cbI = coeffI[i*nf*2+nf+n]; +#pragma GCC ivdep + for (m = 0; m < ngrids; m++) { + v1 = g1[(j*nf+n)*ngrids+m]; + vx = gx[(j*nf+n)*ngrids+m]; + vy = gy[(j*nf+n)*ngrids+m]; + vz = gz[(j*nf+n)*ngrids+m]; + gspaR[(j*nd+i)*ngrids+m] += caR * v1 + caI * vz - cbR * vy + cbI * vx; + gspaI[(j*nd+i)*ngrids+m] +=-caI * v1 + caR * vz + cbI * vy + cbR * vx; + gspbR[(j*nd+i)*ngrids+m] += cbR * v1 - cbI * vz + caR * vy + caI * vx; + gspbI[(j*nd+i)*ngrids+m] +=-cbI * v1 - cbR * vz - caI * vy + caR * vx; + } + } } + } +} + +static void a_bra1_cart2spinor_sf(double *gspR, double *gspI, + double *gx, double *gy, double *gz, double *g1, + FINT ngrids, FINT nket, FINT kappa, FINT l) +{ + FINT nf = _len_cart[l]; + FINT nd = _len_spinor(kappa, l); + FINT ndg = nd * ngrids; + double *gspaR = gspR; + double *gspaI = gspI; + double *gspbR = gspR + nket * ndg; + double *gspbI = gspI + nket * ndg; + double *coeffR, *coeffI; + if (kappa < 0) { + coeffR = g_c2s[l].cart2j_gt_lR; + coeffI = g_c2s[l].cart2j_gt_lI; + } else { + coeffR = g_c2s[l].cart2j_lt_lR; + coeffI = g_c2s[l].cart2j_lt_lI; + } + + FINT i, j, n, m; + double caR, caI, cbR, cbI, v1; + + for (j = 0; j < nket; j++) { +#pragma GCC ivdep + for (i = 0; i < ndg; i++) { + gspaR[j*ndg+i] = 0; + gspaI[j*ndg+i] = 0; + gspbR[j*ndg+i] = 0; + gspbI[j*ndg+i] = 0; + } + for (i = 0; i < nd; i++) { + for (n = 0; n < nf; n++) { + caR = coeffR[i*nf*2 +n]; + caI = coeffI[i*nf*2 +n]; + cbR = coeffR[i*nf*2+nf+n]; + cbI = coeffI[i*nf*2+nf+n]; +#pragma GCC ivdep + for (m = 0; m < ngrids; m++) { + v1 = g1[(j*nf+n)*ngrids+m]; + gspaR[(j*nd+i)*ngrids+m] += caR * v1; + gspaI[(j*nd+i)*ngrids+m] +=-caI * v1; + gspbR[(j*nd+i)*ngrids+m] += cbR * v1; + gspbI[(j*nd+i)*ngrids+m] +=-cbI * v1; + } + } } + } +} + +static void a_bra1_cart2spinor_zi(double *gspR, double *gspI, + double *gx, double *gy, double *gz, double *g1, + FINT ngrids, FINT nket, FINT kappa, FINT l) +{ + FINT nf = _len_cart[l]; + FINT nd = _len_spinor(kappa, l); + FINT ndg = nd * ngrids; + double *gspaR = gspR; + double *gspaI = gspI; + double *gspbR = gspR + nket * ndg; + double *gspbI = gspI + nket * ndg; + double *gxR = gx; + double *gyR = gy; + double *gzR = gz; + double *g1R = g1; + double *gxI = gx + nket * nf * ngrids; + double *gyI = gy + nket * nf * ngrids; + double *gzI = gz + nket * nf * ngrids; + double *g1I = g1 + nket * nf * ngrids; + double *coeffR, *coeffI; + if (kappa < 0) { + coeffR = g_c2s[l].cart2j_gt_lR; + coeffI = g_c2s[l].cart2j_gt_lI; + } else { + coeffR = g_c2s[l].cart2j_lt_lR; + coeffI = g_c2s[l].cart2j_lt_lI; + } + + FINT i, j, n, m; + double caR, caI, cbR, cbI; + double v1R, vxR, vyR, vzR; + double v1I, vxI, vyI, vzI; + double v11R, v12R, v21R, v22R; + double v11I, v12I, v21I, v22I; + + for (j = 0; j < nket; j++) { +#pragma GCC ivdep + for (i = 0; i < ndg; i++) { + gspaR[j*ndg+i] = 0; + gspaI[j*ndg+i] = 0; + gspbR[j*ndg+i] = 0; + gspbI[j*ndg+i] = 0; + } + for (i = 0; i < nd; i++) { + for (n = 0; n < nf; n++) { + caR = coeffR[i*nf*2 +n]; + caI = coeffI[i*nf*2 +n]; + cbR = coeffR[i*nf*2+nf+n]; + cbI = coeffI[i*nf*2+nf+n]; +#pragma GCC ivdep + for (m = 0; m < ngrids; m++) { + + + v11R = g1R[(j*nf+n)*ngrids+m] - gzI[(j*nf+n)*ngrids+m]; + v11I = g1I[(j*nf+n)*ngrids+m] + gzR[(j*nf+n)*ngrids+m]; + v12R = gyR[(j*nf+n)*ngrids+m] - gxI[(j*nf+n)*ngrids+m]; + v12I = gyI[(j*nf+n)*ngrids+m] + gxR[(j*nf+n)*ngrids+m]; + v21R =-gyR[(j*nf+n)*ngrids+m] - gxI[(j*nf+n)*ngrids+m]; + v21I =-gyI[(j*nf+n)*ngrids+m] + gxR[(j*nf+n)*ngrids+m]; + v22R = g1R[(j*nf+n)*ngrids+m] + gzI[(j*nf+n)*ngrids+m]; + v22I = g1I[(j*nf+n)*ngrids+m] - gzR[(j*nf+n)*ngrids+m]; + gspaR[(j*nd+i)*ngrids+m] += caR * v11R + caI * v11I + cbR * v21R + cbI * v21I; + gspaI[(j*nd+i)*ngrids+m] += caR * v11I - caI * v11R + cbR * v21I - cbI * v21R; + gspbR[(j*nd+i)*ngrids+m] += caR * v12R + caI * v12I + cbR * v22R + cbI * v22I; + gspbI[(j*nd+i)*ngrids+m] += caR * v12I - caI * v12R + cbR * v22I - cbI * v22R; + } + } } + } +} + +static void a_bra1_cart2spinor_zf(double *gspR, double *gspI, + double *gx, double *gy, double *gz, double *g1, + FINT ngrids, FINT nket, FINT kappa, FINT l) +{ + FINT nf = _len_cart[l]; + FINT nd = _len_spinor(kappa, l); + FINT ndg = nd * ngrids; + double *gspaR = gspR; + double *gspaI = gspI; + double *gspbR = gspR + nket * ndg; + double *gspbI = gspI + nket * ndg; + double *g1R = g1; + double *g1I = g1 + nket * nf * ngrids; + double *coeffR, *coeffI; + if (kappa < 0) { + coeffR = g_c2s[l].cart2j_gt_lR; + coeffI = g_c2s[l].cart2j_gt_lI; + } else { + coeffR = g_c2s[l].cart2j_lt_lR; + coeffI = g_c2s[l].cart2j_lt_lI; + } + + FINT i, j, n, m; + double caR, caI, cbR, cbI, v1R, v1I; + + for (j = 0; j < nket; j++) { +#pragma GCC ivdep + for (i = 0; i < ndg; i++) { + gspaR[j*ndg+i] = 0; + gspaI[j*ndg+i] = 0; + gspbR[j*ndg+i] = 0; + gspbI[j*ndg+i] = 0; + } + for (i = 0; i < nd; i++) { + for (n = 0; n < nf; n++) { + caR = coeffR[i*nf*2 +n]; + caI = coeffI[i*nf*2 +n]; + cbR = coeffR[i*nf*2+nf+n]; + cbI = coeffI[i*nf*2+nf+n]; +#pragma GCC ivdep + for (m = 0; m < ngrids; m++) { + v1R = g1R[(j*nf+n)*ngrids+m]; + v1I = g1I[(j*nf+n)*ngrids+m]; + gspaR[(j*nd+i)*ngrids+m] += caR * v1R + caI * v1I; + gspaI[(j*nd+i)*ngrids+m] += caR * v1I - caI * v1R; + gspbR[(j*nd+i)*ngrids+m] += cbR * v1R + cbI * v1I; + gspbI[(j*nd+i)*ngrids+m] += cbR * v1I - cbI * v1R; + } + } } + } +} + +#if 0 + + +static void a_ket_cart2spinor_si(double *gspR, double *gspI, + double *gx, double *gy, double *gz, double *g1, + FINT lds, FINT nbra, FINT kappa, FINT l) +{ + FINT nf = _len_cart[l]; + FINT nd = _len_spinor(kappa, l); + double *gspaR = gspR; + double *gspaI = gspI; + double *gspbR = gspR + lds * nd; + double *gspbI = gspI + lds * nd; + double *coeffR, *coeffI; + if (kappa < 0) { + coeffR = g_c2s[l].cart2j_gt_lR; + coeffI = g_c2s[l].cart2j_gt_lI; + } else { + coeffR = g_c2s[l].cart2j_lt_lR; + coeffI = g_c2s[l].cart2j_lt_lI; + } + + FINT i, j, n; + double caR, caI, cbR, cbI, v1, vx, vy, vz; + + for (i = 0; i < nd; i++) { +#pragma GCC ivdep + for (j = 0; j < nbra; j++) { + gspaR[j+i*lds] = 0; + gspaI[j+i*lds] = 0; + gspbR[j+i*lds] = 0; + gspbI[j+i*lds] = 0; + } + for (n = 0; n < nf; n++) { + caR = coeffR[i*nf*2 +n]; + caI = coeffI[i*nf*2 +n]; + cbR = coeffR[i*nf*2+nf+n]; + cbI = coeffI[i*nf*2+nf+n]; +#pragma GCC ivdep + for (j = 0; j < nbra; j++) { + v1 = g1[j+n*nbra]; + vx = gx[j+n*nbra]; + vy = gy[j+n*nbra]; + vz = gz[j+n*nbra]; + + + gspaR[j+i*lds] += caR * v1 - caI * vz + cbR * vy - cbI * vx; + gspaI[j+i*lds] += caI * v1 + caR * vz + cbI * vy + cbR * vx; + gspbR[j+i*lds] += cbR * v1 + cbI * vz - caR * vy - caI * vx; + gspbI[j+i*lds] += cbI * v1 - cbR * vz - caI * vy + caR * vx; + } + } + } +} + +static void a_ket_cart2spinor_sf(double *gspR, double *gspI, + double *gx, double *gy, double *gz, double *g1, + FINT lds, FINT nbra, FINT kappa, FINT l) +{ + FINT nf = _len_cart[l]; + FINT nd = _len_spinor(kappa, l); + double *gspaR = gspR; + double *gspaI = gspI; + double *gspbR = gspR + lds * nd; + double *gspbI = gspI + lds * nd; + double *coeffR, *coeffI; + if (kappa < 0) { + coeffR = g_c2s[l].cart2j_gt_lR; + coeffI = g_c2s[l].cart2j_gt_lI; + } else { + coeffR = g_c2s[l].cart2j_lt_lR; + coeffI = g_c2s[l].cart2j_lt_lI; + } + + FINT i, j, n; + double caR, caI, cbR, cbI, v1; + + for (i = 0; i < nd; i++) { +#pragma GCC ivdep + for (j = 0; j < nbra; j++) { + gspaR[j+i*lds] = 0; + gspaI[j+i*lds] = 0; + gspbR[j+i*lds] = 0; + gspbI[j+i*lds] = 0; + } + for (n = 0; n < nf; n++) { + caR = coeffR[i*nf*2 +n]; + caI = coeffI[i*nf*2 +n]; + cbR = coeffR[i*nf*2+nf+n]; + cbI = coeffI[i*nf*2+nf+n]; +#pragma GCC ivdep + for (j = 0; j < nbra; j++) { + v1 = g1[j+n*nbra]; + gspaR[j+i*lds] += caR * v1; + gspaI[j+i*lds] += caI * v1; + gspbR[j+i*lds] += cbR * v1; + gspbI[j+i*lds] += cbI * v1; + } + } + } +} +#endif + +static void a_ket_cart2spinor(double *gspR, double *gspI, + double *gcartR, double *gcartI, + FINT nbra, FINT kappa, FINT l) +{ + FINT nf = _len_cart[l]; + FINT nf2 = nf * 2; + FINT nd = _len_spinor(kappa, l); + double *coeffR, *coeffI; + if (kappa < 0) { + coeffR = g_c2s[l].cart2j_gt_lR; + coeffI = g_c2s[l].cart2j_gt_lI; + } else { + coeffR = g_c2s[l].cart2j_lt_lR; + coeffI = g_c2s[l].cart2j_lt_lI; + } + + FINT i, j, n; + double cR, cI, gR, gI; + + for (i = 0; i < nd; i++) { +#pragma GCC ivdep + for (j = 0; j < nbra; j++) { + gspR[j+i*nbra] = 0; + gspI[j+i*nbra] = 0; + } + for (n = 0; n < nf2; n++) { + cR = coeffR[i*nf2+n]; + cI = coeffI[i*nf2+n]; + if (cR != 0) { + if (cI != 0) { +#pragma GCC ivdep + for (j = 0; j < nbra; j++) { + gR = gcartR[j+n*nbra]; + gI = gcartI[j+n*nbra]; + gspR[j+i*nbra] += cR * gR - cI * gI; + gspI[j+i*nbra] += cI * gR + cR * gI; + } + } else { +#pragma GCC ivdep + for (j = 0; j < nbra; j++) { + gR = gcartR[j+n*nbra]; + gI = gcartI[j+n*nbra]; + gspR[j+i*nbra] += cR * gR; + gspI[j+i*nbra] += cR * gI; + } + } + } else { + if (cI != 0) { +#pragma GCC ivdep + for (j = 0; j < nbra; j++) { + gR = gcartR[j+n*nbra]; + gI = gcartI[j+n*nbra]; + gspR[j+i*nbra] +=-cI * gI; + gspI[j+i*nbra] += cI * gR; + } + } + } + } + } +} + + +static void a_iket_cart2spinor(double *gspR, double *gspI, + double *gcartR, double *gcartI, + FINT nbra, FINT kappa, FINT l) +{ + a_ket_cart2spinor(gspI, gspR, gcartR, gcartI, nbra, kappa, l); + FINT size = _len_spinor(kappa, l) * nbra; + FINT i; + for (i = 0; i < size; i++) { + gspR[i] = -gspR[i]; + } +} + +static void a_ket1_cart2spinor(double *gspR, double *gspI, + double *gcartR, double *gcartI, + FINT nbra, FINT counts, FINT kappa, FINT l) +{ + FINT nf = _len_cart[l]; + FINT nf2 = nf * 2; + FINT nd = _len_spinor(kappa, l); + FINT nds = nd * nbra; + FINT nfs = nf * nbra; + double *gcartaR = gcartR; + double *gcartaI = gcartI; + double *gcartbR = gcartaR + nfs * counts; + double *gcartbI = gcartaI + nfs * counts; + double *coeffR, *coeffI; + if (kappa < 0) { + coeffR = g_c2s[l].cart2j_gt_lR; + coeffI = g_c2s[l].cart2j_gt_lI; + } else { + coeffR = g_c2s[l].cart2j_lt_lR; + coeffI = g_c2s[l].cart2j_lt_lI; + } + + FINT i, j, k, n; + double caR, caI, cbR, cbI, gaR, gaI, gbR, gbI; + + for (i = 0; i < nd; i++) { + for (k = 0; k < counts; k++) { +#pragma GCC ivdep + for (j = 0; j < nbra; j++) { + gspR[k*nds+j+i*nbra] = 0; + gspI[k*nds+j+i*nbra] = 0; + } } + for (n = 0; n < nf; n++) { + caR = coeffR[i*nf2 +n]; + caI = coeffI[i*nf2 +n]; + cbR = coeffR[i*nf2+nf+n]; + cbI = coeffI[i*nf2+nf+n]; + for (k = 0; k < counts; k++) { +#pragma GCC ivdep + for (j = 0; j < nbra; j++) { + gaR = gcartaR[k*nfs+j+n*nbra]; + gaI = gcartaI[k*nfs+j+n*nbra]; + gbR = gcartbR[k*nfs+j+n*nbra]; + gbI = gcartbI[k*nfs+j+n*nbra]; + gspR[k*nds+j+i*nbra] += caR * gaR - caI * gaI + cbR * gbR - cbI * gbI; + gspI[k*nds+j+i*nbra] += caR * gaI + caI * gaR + cbR * gbI + cbI * gbR; + } } + } + } +} + + +static void a_iket1_cart2spinor(double *gspR, double *gspI, + double *gcartR, double *gcartI, + FINT nbra, FINT counts, FINT kappa, FINT l) +{ + a_ket1_cart2spinor(gspI, gspR, gcartR, gcartI, nbra, counts, kappa, l); + FINT size = _len_spinor(kappa, l) * nbra * counts; + FINT i; + for (i = 0; i < size; i++) { + gspR[i] = -gspR[i]; + } +} + + +static void dcopy_ij(double *out, double *gctr, + const FINT ni, const FINT nj, const FINT mi, const FINT mj) +{ + FINT i, j; + + for (j = 0; j < mj; j++) { + for (i = 0; i < mi; i++) { + out[j*ni+i] = gctr[j*mi+i]; + } } +} + +static void zcopy_ij(double complex *out, double *gctrR, double *gctrI, + const FINT ni, const FINT nj, const FINT mi, const FINT mj) +{ + double *dout = (double *)out; + FINT i, j; + + for (j = 0; j < mj; j++) { + for (i = 0; i < mi; i++) { + dout[(j*ni+i)*OF_CMPLX ] = gctrR[j*mi+i]; + dout[(j*ni+i)*OF_CMPLX+1] = gctrI[j*mi+i]; + } } +} + +static void dcopy_grids_ij(double *out, const double *gctr, + const FINT ngrids, const FINT ni, const FINT nj, + const FINT mgrids, const FINT mi, const FINT mj) +{ + const size_t ngi = ngrids * ni; + const size_t mgi = mgrids * mi; + FINT i, j, m; + + for (j = 0; j < mj; j++) { + for (i = 0; i < mi; i++) { +#pragma GCC ivdep + for (m = 0; m < mgrids; m++) { + out[i*ngrids+m] = gctr[i*mgrids+m]; + } } + out += ngi; + gctr += mgi; + } +} + +static void zcopy_grids_ij(double complex *out, double *gctrR, double *gctrI, + const FINT ngrids, const FINT ni, const FINT nj, + const FINT mgrids, const FINT mi, const FINT mj) +{ + size_t ngi = ngrids * ni * OF_CMPLX; + size_t mgi = mgrids * mi; + double *dout = (double *)out; + FINT i, j, m; + + for (j = 0; j < mj; j++) { + for (i = 0; i < mi; i++) { +#pragma GCC ivdep + for (m = 0; m < mgrids; m++) { + dout[(i*ngrids+m)*OF_CMPLX ] = gctrR[i*mgrids+m]; + dout[(i*ngrids+m)*OF_CMPLX+1] = gctrI[i*mgrids+m]; + } } + dout += ngi; + gctrR += mgi; + gctrI += mgi; + } +} + +static void dcopy_iklj(double *fijkl, const double *gctr, + const FINT ni, const FINT nj, const FINT nk, const FINT nl, + const FINT mi, const FINT mj, const FINT mk, const FINT ml) +{ + const size_t nij = ni * nj; + const size_t nijk = nij * nk; + const size_t mik = mi * mk; + const size_t mikl = mik * ml; + FINT i, j, k, l; + double *pijkl; + const double *pgctr; + + switch (mi) { + case 1: + for (l = 0; l < ml; l++) { + for (k = 0; k < mk; k++) { + pijkl = fijkl + k * nij; + pgctr = gctr + k * mi; +#pragma GCC ivdep + for (j = 0; j < mj; j++) { + pijkl[ni*j] = pgctr[mikl*j]; + } + } + fijkl += nijk; + gctr += mik; + } + break; + case 3: + for (l = 0; l < ml; l++) { + for (k = 0; k < mk; k++) { + pijkl = fijkl + k * nij; + pgctr = gctr + k * mi; +#pragma GCC ivdep + for (j = 0; j < mj; j++) { + pijkl[ni*j+0] = pgctr[mikl*j+0]; + pijkl[ni*j+1] = pgctr[mikl*j+1]; + pijkl[ni*j+2] = pgctr[mikl*j+2]; + } + } + fijkl += nijk; + gctr += mik; + } + break; + case 5: + for (l = 0; l < ml; l++) { + for (k = 0; k < mk; k++) { + pijkl = fijkl + k * nij; + pgctr = gctr + k * mi; +#pragma GCC ivdep + for (j = 0; j < mj; j++) { + pijkl[ni*j+0] = pgctr[mikl*j+0]; + pijkl[ni*j+1] = pgctr[mikl*j+1]; + pijkl[ni*j+2] = pgctr[mikl*j+2]; + pijkl[ni*j+3] = pgctr[mikl*j+3]; + pijkl[ni*j+4] = pgctr[mikl*j+4]; + } + } + fijkl += nijk; + gctr += mik; + } + break; + case 6: + for (l = 0; l < ml; l++) { + for (k = 0; k < mk; k++) { + pijkl = fijkl + k * nij; + pgctr = gctr + k * mi; +#pragma GCC ivdep + for (j = 0; j < mj; j++) { + pijkl[ni*j+0] = pgctr[mikl*j+0]; + pijkl[ni*j+1] = pgctr[mikl*j+1]; + pijkl[ni*j+2] = pgctr[mikl*j+2]; + pijkl[ni*j+3] = pgctr[mikl*j+3]; + pijkl[ni*j+4] = pgctr[mikl*j+4]; + pijkl[ni*j+5] = pgctr[mikl*j+5]; + } + } + fijkl += nijk; + gctr += mik; + } + break; + case 7: + for (l = 0; l < ml; l++) { + for (k = 0; k < mk; k++) { + pijkl = fijkl + k * nij; + pgctr = gctr + k * mi; +#pragma GCC ivdep + for (j = 0; j < mj; j++) { + pijkl[ni*j+0] = pgctr[mikl*j+0]; + pijkl[ni*j+1] = pgctr[mikl*j+1]; + pijkl[ni*j+2] = pgctr[mikl*j+2]; + pijkl[ni*j+3] = pgctr[mikl*j+3]; + pijkl[ni*j+4] = pgctr[mikl*j+4]; + pijkl[ni*j+5] = pgctr[mikl*j+5]; + pijkl[ni*j+6] = pgctr[mikl*j+6]; + } + } + fijkl += nijk; + gctr += mik; + } + break; + default: + for (l = 0; l < ml; l++) { + for (k = 0; k < mk; k++) { + pijkl = fijkl + k * nij; + pgctr = gctr + k * mi; + for (j = 0; j < mj; j++) { +#pragma GCC ivdep + for (i = 0; i < mi; i++) { + pijkl[ni*j+i] = pgctr[mikl*j+i]; + } + } + } + fijkl += nijk; + gctr += mik; + } + } +} + +static void zcopy_iklj(double complex *fijkl, double *gctrR, double *gctrI, + const FINT ni, const FINT nj, const FINT nk, const FINT nl, + const FINT mi, const FINT mj, const FINT mk, const FINT ml) +{ + size_t nij = ni * nj; + size_t nijk = nij * nk; + size_t mik = mi * mk; + size_t mikl = mik * ml; + FINT i, j, k, l; + double *pijkl; + double *pgctrR, *pgctrI; + + for (l = 0; l < ml; l++) { + for (k = 0; k < mk; k++) { + pijkl = (double *)(fijkl + k * nij); + pgctrR = gctrR + k * mi; + pgctrI = gctrI + k * mi; + for (j = 0; j < mj; j++) { +#pragma GCC ivdep + for (i = 0; i < mi; i++) { + pijkl[(j*ni+i)*OF_CMPLX ] = pgctrR[j*mikl+i]; + pijkl[(j*ni+i)*OF_CMPLX+1] = pgctrI[j*mikl+i]; + } + } + } + fijkl += nijk; + gctrR += mik; + gctrI += mik; + } +} + +void c2s_dset0(double *out, FINT *dims, FINT *counts) +{ + FINT ni = dims[0]; + FINT nj = dims[1]; + FINT nk = dims[2]; + size_t nij = ni * nj; + size_t nijk = nij * nk; + FINT i, j, k, l; + if (dims == counts) { + for (i = 0; i < nijk * counts[3]; i++) { + out[i] = 0; + } + return; + } + FINT di = counts[0]; + FINT dj = counts[1]; + FINT dk = counts[2]; + FINT dl = counts[3]; + double *pout; + for (l = 0; l < dl; l++) { + for (k = 0; k < dk; k++) { + pout = out + k * nij; + for (j = 0; j < dj; j++) { + for (i = 0; i < di; i++) { + pout[j*ni+i] = 0; + } } + } + out += nijk; + } +} +void c2s_zset0(double complex *out, FINT *dims, FINT *counts) +{ + FINT ni = dims[0]; + FINT nj = dims[1]; + FINT nk = dims[2]; + size_t nij = ni * nj; + size_t nijk = nij * nk; + FINT i, j, k, l; + if (dims == counts) { + for (i = 0; i < nijk * counts[3]; i++) { + out[i] = 0; + } + return; + } + FINT di = counts[0]; + FINT dj = counts[1]; + FINT dk = counts[2]; + FINT dl = counts[3]; + double complex *pout; + for (l = 0; l < dl; l++) { + for (k = 0; k < dk; k++) { + pout = out + k * nij; + for (j = 0; j < dj; j++) { + for (i = 0; i < di; i++) { + pout[j*ni+i] = 0; + } } + } + out += nijk; + } +} + +void c2s_grids_dset0(double *out, FINT *dims, FINT *counts) +{ + FINT counts1[4] = {counts[2], counts[0], counts[1], counts[3]}; + FINT dims1[4] = {dims[2], dims[0], dims[1],dims [3]}; + c2s_dset0(out, dims1, counts1); +} + +void c2s_grids_zset0(double complex *out, FINT *dims, FINT *counts) +{ + FINT counts1[4] = {counts[2], counts[0], counts[1], counts[3]}; + FINT dims1[4] = {dims[2], dims[0], dims[1],dims [3]}; + c2s_zset0(out, dims1, counts1); +} + +static double *sph2e_inner(double *gsph, double *gcart, + FINT l, FINT nbra, FINT ncall, FINT sizsph, FINT sizcart) +{ + FINT n; + switch (l) { +#ifdef PYPZPX + case 0: + return gcart; + case 1: + for (n = 0; n < ncall; n++) { + p_ket_cart2spheric(gsph+n*sizsph, gcart+n*sizcart, nbra, nbra, l); + } + break; +#else + case 0: case 1: + return gcart; +#endif + case 2: + for (n = 0; n < ncall; n++) { + d_ket_cart2spheric(gsph+n*sizsph, gcart+n*sizcart, nbra, nbra, l); + } + break; + case 3: + for (n = 0; n < ncall; n++) { + f_ket_cart2spheric(gsph+n*sizsph, gcart+n*sizcart, nbra, nbra, l); + } + break; + case 4: + for (n = 0; n < ncall; n++) { + g_ket_cart2spheric(gsph+n*sizsph, gcart+n*sizcart, nbra, nbra, l); + } + break; + default: + for (n = 0; n < ncall; n++) { + a_ket_cart2spheric(gsph+n*sizsph, gcart+n*sizcart, nbra, nbra, l); + } + } + return gsph; +} + +void c2s_sph_1e(double *opij, double *gctr, FINT *dims, + CINTEnvVars *envs, double *cache) +{ + FINT i_l = envs->i_l; + FINT j_l = envs->j_l; + FINT i_ctr = envs->x_ctr[0]; + FINT j_ctr = envs->x_ctr[1]; + FINT di = i_l * 2 + 1; + FINT dj = j_l * 2 + 1; + FINT ni = dims[0]; + FINT nj = dims[1]; + FINT ofj = ni * dj; + FINT nfi = envs->nfi; + FINT nf = envs->nf; + FINT ic, jc; + FINT buflen = nfi*dj; + double *buf1, *buf2; + MALLOC_INSTACK(buf1, buflen); + MALLOC_INSTACK(buf2, buflen); + double *pij; + double *tmp1; + + for (jc = 0; jc < j_ctr; jc++) { + for (ic = 0; ic < i_ctr; ic++) { + tmp1 = (c2s_ket_sph[j_l])(buf1, gctr, nfi, nfi, j_l); + tmp1 = (c2s_bra_sph[i_l])(buf2, dj, tmp1, i_l); + pij = opij + ofj * jc + di * ic; + dcopy_ij(pij, tmp1, ni, nj, di, dj); + gctr += nf; + } } +} + +void c2s_sf_1e(double complex *opij, double *gctr, FINT *dims, + CINTEnvVars *envs, double *cache) +{ + FINT *shls = envs->shls; + FINT *bas = envs->bas; + FINT i_sh = shls[0]; + FINT j_sh = shls[1]; + FINT i_l = envs->i_l; + FINT j_l = envs->j_l; + FINT i_kp = bas(KAPPA_OF, i_sh); + FINT j_kp = bas(KAPPA_OF, j_sh); + FINT i_ctr = envs->x_ctr[0]; + FINT j_ctr = envs->x_ctr[1]; + FINT di = _len_spinor(i_kp, i_l); + FINT dj = _len_spinor(j_kp, j_l); + FINT ni = dims[0]; + FINT nj = dims[1]; + FINT ofj = ni * dj; + FINT nfj = envs->nfj; + FINT nf2j = nfj + nfj; + FINT nf = envs->nf; + FINT ic, jc; + double *tmp1R, *tmp1I, *tmp2R, *tmp2I; + MALLOC_INSTACK(tmp1R, di*nf2j); + MALLOC_INSTACK(tmp1I, di*nf2j); + MALLOC_INSTACK(tmp2R, di*dj); + MALLOC_INSTACK(tmp2I, di*dj); + + for (jc = 0; jc < j_ctr; jc++) { + for (ic = 0; ic < i_ctr; ic++) { + a_bra_cart2spinor_sf(tmp1R, tmp1I, NULL, NULL, NULL, gctr, nfj, i_kp, i_l); + a_ket_cart2spinor(tmp2R, tmp2I, tmp1R, tmp1I, di, j_kp, j_l); + zcopy_ij(opij+ofj*jc+di*ic, tmp2R, tmp2I, ni, nj, di, dj); + gctr += nf; + } } +} + +void c2s_sf_1ei(double complex *opij, double *gctr, FINT *dims, + CINTEnvVars *envs, double *cache) +{ + FINT *shls = envs->shls; + FINT *bas = envs->bas; + FINT i_sh = shls[0]; + FINT j_sh = shls[1]; + FINT i_l = envs->i_l; + FINT j_l = envs->j_l; + FINT i_kp = bas(KAPPA_OF, i_sh); + FINT j_kp = bas(KAPPA_OF, j_sh); + FINT i_ctr = envs->x_ctr[0]; + FINT j_ctr = envs->x_ctr[1]; + FINT di = _len_spinor(i_kp, i_l); + FINT dj = _len_spinor(j_kp, j_l); + FINT ni = dims[0]; + FINT nj = dims[1]; + FINT ofj = ni * dj; + FINT nfj = envs->nfj; + FINT nf2j = nfj + nfj; + FINT nf = envs->nf; + FINT ic, jc; + double *tmp1R, *tmp1I, *tmp2R, *tmp2I; + MALLOC_INSTACK(tmp1R, di*nf2j); + MALLOC_INSTACK(tmp1I, di*nf2j); + MALLOC_INSTACK(tmp2R, di*dj); + MALLOC_INSTACK(tmp2I, di*dj); + + for (jc = 0; jc < j_ctr; jc++) { + for (ic = 0; ic < i_ctr; ic++) { + a_bra_cart2spinor_sf(tmp1R, tmp1I, NULL, NULL, NULL, gctr, nfj, i_kp, i_l); + a_iket_cart2spinor(tmp2R, tmp2I, tmp1R, tmp1I, di, j_kp, j_l); + zcopy_ij(opij+ofj*jc+di*ic, tmp2R, tmp2I, ni, nj, di, dj); + gctr += nf; + } } +} + +void c2s_si_1e(double complex *opij, double *gctr, FINT *dims, + CINTEnvVars *envs, double *cache) +{ + FINT *shls = envs->shls; + FINT *bas = envs->bas; + FINT i_sh = shls[0]; + FINT j_sh = shls[1]; + FINT i_l = envs->i_l; + FINT j_l = envs->j_l; + FINT i_kp = bas(KAPPA_OF, i_sh); + FINT j_kp = bas(KAPPA_OF, j_sh); + FINT i_ctr = envs->x_ctr[0]; + FINT j_ctr = envs->x_ctr[1]; + FINT di = _len_spinor(i_kp, i_l); + FINT dj = _len_spinor(j_kp, j_l); + FINT ni = dims[0]; + FINT nj = dims[1]; + FINT ofj = ni * dj; + FINT nfi = envs->nfi; + FINT nfj = envs->nfj; + FINT nf2i = nfi + nfi; + FINT nf2j = nfj + nfj; + FINT nf = envs->nf; + FINT ic, jc; + double *gc_x = gctr; + double *gc_y = gc_x + nf * i_ctr * j_ctr; + double *gc_z = gc_y + nf * i_ctr * j_ctr; + double *gc_1 = gc_z + nf * i_ctr * j_ctr; + double *tmp1R, *tmp1I, *tmp2R, *tmp2I; + MALLOC_INSTACK(tmp1R, di*nf2j); + MALLOC_INSTACK(tmp1I, di*nf2j); + MALLOC_INSTACK(tmp2R, di*dj); + MALLOC_INSTACK(tmp2I, di*dj); + + for (jc = 0; jc < j_ctr; jc++) { + for (ic = 0; ic < i_ctr; ic++) { + a_bra_cart2spinor_si(tmp1R, tmp1I, gc_x, gc_y, gc_z, gc_1, nfj, i_kp, i_l); + a_ket_cart2spinor(tmp2R, tmp2I, tmp1R, tmp1I, di, j_kp, j_l); + zcopy_ij(opij+ofj*jc+di*ic, tmp2R, tmp2I, ni, nj, di, dj); + + gc_x += nf; + gc_y += nf; + gc_z += nf; + gc_1 += nf; + } } +} +void c2s_si_1ei(double complex *opij, double *gctr, FINT *dims, + CINTEnvVars *envs, double *cache) +{ + FINT *shls = envs->shls; + FINT *bas = envs->bas; + FINT i_sh = shls[0]; + FINT j_sh = shls[1]; + FINT i_l = envs->i_l; + FINT j_l = envs->j_l; + FINT i_kp = bas(KAPPA_OF, i_sh); + FINT j_kp = bas(KAPPA_OF, j_sh); + FINT i_ctr = envs->x_ctr[0]; + FINT j_ctr = envs->x_ctr[1]; + FINT di = _len_spinor(i_kp, i_l); + FINT dj = _len_spinor(j_kp, j_l); + FINT ni = dims[0]; + FINT nj = dims[1]; + FINT ofj = ni * dj; + FINT nfi = envs->nfi; + FINT nfj = envs->nfj; + FINT nf2i = nfi + nfi; + FINT nf2j = nfj + nfj; + FINT nf = envs->nf; + FINT ic, jc; + double *gc_x = gctr; + double *gc_y = gc_x + nf * i_ctr * j_ctr; + double *gc_z = gc_y + nf * i_ctr * j_ctr; + double *gc_1 = gc_z + nf * i_ctr * j_ctr; + double *tmp1R, *tmp1I, *tmp2R, *tmp2I; + MALLOC_INSTACK(tmp1R, di*nf2j); + MALLOC_INSTACK(tmp1I, di*nf2j); + MALLOC_INSTACK(tmp2R, di*dj); + MALLOC_INSTACK(tmp2I, di*dj); + + for (jc = 0; jc < j_ctr; jc++) { + for (ic = 0; ic < i_ctr; ic++) { + a_bra_cart2spinor_si(tmp1R, tmp1I, gc_x, gc_y, gc_z, gc_1, nfj, i_kp, i_l); + a_iket_cart2spinor(tmp2R, tmp2I, tmp1R, tmp1I, di, j_kp, j_l); + zcopy_ij(opij+ofj*jc+di*ic, tmp2R, tmp2I, ni, nj, di, dj); + + gc_x += nf; + gc_y += nf; + gc_z += nf; + gc_1 += nf; + } } +} + +void c2s_sph_1e_grids(double *out, double *gctr, FINT *dims, + CINTEnvVars *envs, double *cache) +{ + FINT ngrids = envs->ngrids; + FINT i_l = envs->i_l; + FINT j_l = envs->j_l; + FINT i_ctr = envs->x_ctr[0]; + FINT j_ctr = envs->x_ctr[1]; + FINT di = i_l * 2 + 1; + FINT dj = j_l * 2 + 1; + FINT ni = dims[0]; + FINT nj = dims[1]; + size_t Ng = dims[2]; + FINT ofj = ni * dj; + FINT nfi = envs->nfi; + FINT nf = envs->nf; + FINT ic, jc, grids_offset; + FINT bgrids, bgrids_di, bgrids_nfi; + FINT buflen = GRID_BLKSIZE * nfi * dj; + double *buf1, *buf2; + MALLOC_ALIGN8_INSTACK(buf1, buflen); + MALLOC_ALIGN8_INSTACK(buf2, buflen); + double *pij; + double *tmp1; + + for (grids_offset = 0; grids_offset < ngrids; grids_offset += GRID_BLKSIZE) { + bgrids = MIN(ngrids - grids_offset, GRID_BLKSIZE); + bgrids_di = bgrids * di; + bgrids_nfi = bgrids * nfi; + for (jc = 0; jc < j_ctr; jc++) { + for (ic = 0; ic < i_ctr; ic++) { + tmp1 = (c2s_ket_sph[j_l])(buf1, gctr, bgrids_nfi, bgrids_nfi, j_l); + tmp1 = sph2e_inner(buf2, tmp1, i_l, bgrids, dj, bgrids_di, bgrids_nfi); + pij = out + Ng * (ofj * jc + di * ic) + grids_offset; + dcopy_grids_ij(pij, tmp1, Ng, ni, nj, bgrids, di, dj); + gctr += bgrids * nf; + } } + } +} + +void c2s_cart_1e_grids(double *out, double *gctr, FINT *dims, + CINTEnvVars *envs, double *cache) +{ + FINT ngrids = envs->ngrids; + FINT i_ctr = envs->x_ctr[0]; + FINT j_ctr = envs->x_ctr[1]; + FINT ni = dims[0]; + FINT nj = dims[1]; + size_t Ng = dims[2]; + FINT nfi = envs->nfi; + FINT nfj = envs->nfj; + FINT nf = envs->nf; + FINT ofj = ni * nfj; + FINT ic, jc, grids_offset; + FINT bgrids; + double *pij; + + for (grids_offset = 0; grids_offset < ngrids; grids_offset += GRID_BLKSIZE) { + bgrids = MIN(ngrids - grids_offset, GRID_BLKSIZE); + for (jc = 0; jc < j_ctr; jc++) { + for (ic = 0; ic < i_ctr; ic++) { + pij = out + Ng * (ofj * jc + nfi * ic) + grids_offset; + dcopy_grids_ij(pij, gctr, Ng, ni, nj, bgrids, nfi, nfj); + gctr += bgrids * nf; + } } + } +} + +void c2s_sf_1e_grids(double complex *out, double *gctr, FINT *dims, + CINTEnvVars *envs, double *cache) +{ + FINT ngrids = envs->ngrids; + FINT *shls = envs->shls; + FINT *bas = envs->bas; + FINT i_sh = shls[0]; + FINT j_sh = shls[1]; + FINT i_l = envs->i_l; + FINT j_l = envs->j_l; + FINT i_kp = bas(KAPPA_OF, i_sh); + FINT j_kp = bas(KAPPA_OF, j_sh); + FINT i_ctr = envs->x_ctr[0]; + FINT j_ctr = envs->x_ctr[1]; + FINT di = _len_spinor(i_kp, i_l); + FINT dj = _len_spinor(j_kp, j_l); + FINT ni = dims[0]; + FINT nj = dims[1]; + size_t Ng = dims[2]; + FINT ofj = ni * dj; + FINT nfi = envs->nfi; + FINT nfj = envs->nfj; + FINT nf2j = nfj + nfj; + FINT nf = envs->nf; + FINT ic, jc, grids_offset; + FINT bgrids, bgrids_di; + FINT buflen = GRID_BLKSIZE * di * nf2j; + double *tmp1R, *tmp1I, *tmp2R, *tmp2I; + MALLOC_ALIGN8_INSTACK(tmp1R, buflen); + MALLOC_ALIGN8_INSTACK(tmp1I, buflen); + MALLOC_ALIGN8_INSTACK(tmp2R, buflen); + MALLOC_ALIGN8_INSTACK(tmp2I, buflen); + double complex *pij; + + for (grids_offset = 0; grids_offset < ngrids; grids_offset += GRID_BLKSIZE) { + bgrids = MIN(ngrids - grids_offset, GRID_BLKSIZE); + bgrids_di = bgrids * di; + for (jc = 0; jc < j_ctr; jc++) { + for (ic = 0; ic < i_ctr; ic++) { + a_bra1_cart2spinor_sf(tmp1R, tmp1I, NULL, NULL, NULL, gctr, bgrids, nfj, i_kp, i_l); + a_ket_cart2spinor(tmp2R, tmp2I, tmp1R, tmp1I, bgrids_di, j_kp, j_l); + pij = out + Ng * (ofj * jc + di * ic) + grids_offset; + zcopy_grids_ij(pij, tmp2R, tmp2I, Ng, ni, nj, bgrids, di, dj); + gctr += bgrids * nf; + } } + } +} +void c2s_sf_1e_gridsi(double complex *out, double *gctr, FINT *dims, + CINTEnvVars *envs, double *cache) +{ + FINT ngrids = envs->ngrids; + FINT *shls = envs->shls; + FINT *bas = envs->bas; + FINT i_sh = shls[0]; + FINT j_sh = shls[1]; + FINT i_l = envs->i_l; + FINT j_l = envs->j_l; + FINT i_kp = bas(KAPPA_OF, i_sh); + FINT j_kp = bas(KAPPA_OF, j_sh); + FINT i_ctr = envs->x_ctr[0]; + FINT j_ctr = envs->x_ctr[1]; + FINT di = _len_spinor(i_kp, i_l); + FINT dj = _len_spinor(j_kp, j_l); + FINT ni = dims[0]; + FINT nj = dims[1]; + size_t Ng = dims[2]; + FINT ofj = ni * dj; + FINT nfi = envs->nfi; + FINT nfj = envs->nfj; + FINT nf2j = nfj + nfj; + FINT nf = envs->nf; + FINT ic, jc, grids_offset; + FINT bgrids, bgrids_di; + FINT buflen = GRID_BLKSIZE * di * nf2j; + double *tmp1R, *tmp1I, *tmp2R, *tmp2I; + MALLOC_ALIGN8_INSTACK(tmp1R, buflen); + MALLOC_ALIGN8_INSTACK(tmp1I, buflen); + MALLOC_ALIGN8_INSTACK(tmp2R, buflen); + MALLOC_ALIGN8_INSTACK(tmp2I, buflen); + double complex *pij; + + for (grids_offset = 0; grids_offset < ngrids; grids_offset += GRID_BLKSIZE) { + bgrids = MIN(ngrids - grids_offset, GRID_BLKSIZE); + bgrids_di = bgrids * di; + for (jc = 0; jc < j_ctr; jc++) { + for (ic = 0; ic < i_ctr; ic++) { + a_bra1_cart2spinor_sf(tmp1R, tmp1I, NULL, NULL, NULL, gctr, bgrids, nfj, i_kp, i_l); + a_iket_cart2spinor(tmp2R, tmp2I, tmp1R, tmp1I, bgrids_di, j_kp, j_l); + pij = out + Ng * (ofj * jc + di * ic) + grids_offset; + zcopy_grids_ij(pij, tmp2R, tmp2I, Ng, ni, nj, bgrids, di, dj); + gctr += bgrids * nf; + } } + } +} +void c2s_si_1e_grids(double complex *out, double *gctr, FINT *dims, + CINTEnvVars *envs, double *cache) +{ + FINT ngrids = envs->ngrids; + FINT *shls = envs->shls; + FINT *bas = envs->bas; + FINT i_sh = shls[0]; + FINT j_sh = shls[1]; + FINT i_l = envs->i_l; + FINT j_l = envs->j_l; + FINT i_kp = bas(KAPPA_OF, i_sh); + FINT j_kp = bas(KAPPA_OF, j_sh); + FINT i_ctr = envs->x_ctr[0]; + FINT j_ctr = envs->x_ctr[1]; + FINT di = _len_spinor(i_kp, i_l); + FINT dj = _len_spinor(j_kp, j_l); + FINT ni = dims[0]; + FINT nj = dims[1]; + size_t Ng = dims[2]; + FINT ofj = ni * dj; + FINT nfi = envs->nfi; + FINT nfj = envs->nfj; + FINT nf2i = nfi + nfi; + FINT nf2j = nfj + nfj; + FINT nf = envs->nf; + FINT ic, jc, grids_offset; + FINT bgrids, bgrids_di, bgrids_nf; + double *gc_x = gctr; + double *gc_y = gc_x + ngrids * nf * i_ctr * j_ctr; + double *gc_z = gc_y + ngrids * nf * i_ctr * j_ctr; + double *gc_1 = gc_z + ngrids * nf * i_ctr * j_ctr; + FINT buflen = GRID_BLKSIZE * di * nf2j; + double *tmp1R, *tmp1I, *tmp2R, *tmp2I; + MALLOC_ALIGN8_INSTACK(tmp1R, buflen); + MALLOC_ALIGN8_INSTACK(tmp1I, buflen); + MALLOC_ALIGN8_INSTACK(tmp2R, buflen); + MALLOC_ALIGN8_INSTACK(tmp2I, buflen); + double complex *pij; + + for (grids_offset = 0; grids_offset < ngrids; grids_offset += GRID_BLKSIZE) { + bgrids = MIN(ngrids - grids_offset, GRID_BLKSIZE); + bgrids_di = bgrids * di; + bgrids_nf = bgrids * nf; + for (jc = 0; jc < j_ctr; jc++) { + for (ic = 0; ic < i_ctr; ic++) { + a_bra1_cart2spinor_si(tmp1R, tmp1I, gc_x, gc_y, gc_z, gc_1, bgrids, nfj, i_kp, i_l); + a_ket_cart2spinor(tmp2R, tmp2I, tmp1R, tmp1I, bgrids_di, j_kp, j_l); + pij = out + Ng * (ofj * jc + di * ic) + grids_offset; + zcopy_grids_ij(pij, tmp2R, tmp2I, Ng, ni, nj, bgrids, di, dj); + gc_x += bgrids_nf; + gc_y += bgrids_nf; + gc_z += bgrids_nf; + gc_1 += bgrids_nf; + } } + } +} +void c2s_si_1e_gridsi(double complex *out, double *gctr, FINT *dims, + CINTEnvVars *envs, double *cache) +{ + FINT ngrids = envs->ngrids; + FINT *shls = envs->shls; + FINT *bas = envs->bas; + FINT i_sh = shls[0]; + FINT j_sh = shls[1]; + FINT i_l = envs->i_l; + FINT j_l = envs->j_l; + FINT i_kp = bas(KAPPA_OF, i_sh); + FINT j_kp = bas(KAPPA_OF, j_sh); + FINT i_ctr = envs->x_ctr[0]; + FINT j_ctr = envs->x_ctr[1]; + FINT di = _len_spinor(i_kp, i_l); + FINT dj = _len_spinor(j_kp, j_l); + FINT ni = dims[0]; + FINT nj = dims[1]; + size_t Ng = dims[2]; + FINT ofj = ni * dj; + FINT nfi = envs->nfi; + FINT nfj = envs->nfj; + FINT nf2i = nfi + nfi; + FINT nf2j = nfj + nfj; + FINT nf = envs->nf; + FINT ic, jc, grids_offset; + FINT bgrids, bgrids_di, bgrids_nf; + double *gc_x = gctr; + double *gc_y = gc_x + ngrids * nf * i_ctr * j_ctr; + double *gc_z = gc_y + ngrids * nf * i_ctr * j_ctr; + double *gc_1 = gc_z + ngrids * nf * i_ctr * j_ctr; + FINT buflen = GRID_BLKSIZE * di * nf2j; + double *tmp1R, *tmp1I, *tmp2R, *tmp2I; + MALLOC_ALIGN8_INSTACK(tmp1R, buflen); + MALLOC_ALIGN8_INSTACK(tmp1I, buflen); + MALLOC_ALIGN8_INSTACK(tmp2R, buflen); + MALLOC_ALIGN8_INSTACK(tmp2I, buflen); + double complex *pij; + + for (grids_offset = 0; grids_offset < ngrids; grids_offset += GRID_BLKSIZE) { + bgrids = MIN(ngrids - grids_offset, GRID_BLKSIZE); + bgrids_di = bgrids * di; + bgrids_nf = bgrids * nf; + for (jc = 0; jc < j_ctr; jc++) { + for (ic = 0; ic < i_ctr; ic++) { + a_bra1_cart2spinor_si(tmp1R, tmp1I, gc_x, gc_y, gc_z, gc_1, bgrids, nfj, i_kp, i_l); + a_iket_cart2spinor(tmp2R, tmp2I, tmp1R, tmp1I, bgrids_di, j_kp, j_l); + pij = out + Ng * (ofj * jc + di * ic) + grids_offset; + zcopy_grids_ij(pij, tmp2R, tmp2I, Ng, ni, nj, bgrids, di, dj); + gc_x += bgrids_nf; + gc_y += bgrids_nf; + gc_z += bgrids_nf; + gc_1 += bgrids_nf; + } } + } +} + +void c2s_sph_2e1(double *out, double *gctr, FINT *dims, + CINTEnvVars *envs, double *cache) +{ + FINT i_l = envs->i_l; + FINT j_l = envs->j_l; + FINT k_l = envs->k_l; + FINT l_l = envs->l_l; + FINT i_ctr = envs->x_ctr[0]; + FINT j_ctr = envs->x_ctr[1]; + FINT k_ctr = envs->x_ctr[2]; + FINT l_ctr = envs->x_ctr[3]; + FINT di = i_l * 2 + 1; + FINT dj = j_l * 2 + 1; + FINT dk = k_l * 2 + 1; + FINT dl = l_l * 2 + 1; + FINT ni = dims[0]; + FINT nj = dims[1]; + FINT nk = dims[2]; + FINT nl = dims[3]; + FINT nfi = envs->nfi; + FINT nfk = envs->nfk; + FINT nfl = envs->nfl; + FINT nfik = nfi * nfk; + FINT nfikl = nfik * nfl; + FINT dlj = dl * dj; + FINT nf = envs->nf; + FINT ofj = ni * dj; + FINT ofk = ni * nj * dk; + FINT ofl = ni * nj * nk * dl; + FINT ic, jc, kc, lc; + FINT buflen = nfikl*dj; + double *buf1; + MALLOC_INSTACK(buf1, buflen*4); + double *buf2 = buf1 + buflen; + double *buf3 = buf2 + buflen; + double *buf4 = buf3 + buflen; + double *pout, *tmp1; + + for (lc = 0; lc < l_ctr; lc++) { + for (kc = 0; kc < k_ctr; kc++) { + for (jc = 0; jc < j_ctr; jc++) { + for (ic = 0; ic < i_ctr; ic++) { + tmp1 = (c2s_ket_sph[j_l])(buf1, gctr, nfikl, nfikl, j_l); + tmp1 = sph2e_inner(buf2, tmp1, l_l, nfik, dj, nfik*dl, nfikl); + tmp1 = sph2e_inner(buf3, tmp1, k_l, nfi, dlj, nfi*dk, nfik); + + tmp1 = (c2s_bra_sph[i_l])(buf4, dk*dlj, tmp1, i_l); + + pout = out + ofl * lc + ofk * kc + ofj * jc + di * ic; + dcopy_iklj(pout, tmp1, ni, nj, nk, nl, di, dj, dk, dl); + gctr += nf; + } } } } +} + +void c2s_sf_2e1(double *opij, double *gctr, FINT *dims, + CINTEnvVars *envs, double *cache) +{ + FINT *shls = envs->shls; + FINT *bas = envs->bas; + FINT i_sh = shls[0]; + FINT j_sh = shls[1]; + FINT i_l = envs->i_l; + FINT j_l = envs->j_l; + FINT i_kp = bas(KAPPA_OF, i_sh); + FINT j_kp = bas(KAPPA_OF, j_sh); + FINT i_ctr = envs->x_ctr[0]; + FINT j_ctr = envs->x_ctr[1]; + FINT k_ctr = envs->x_ctr[2]; + FINT l_ctr = envs->x_ctr[3]; + FINT di = _len_spinor(i_kp, i_l); + FINT dj = _len_spinor(j_kp, j_l); + FINT nfj = envs->nfj; + FINT nfk = envs->nfk; + FINT nfl = envs->nfl; + FINT nf2j = nfj + nfj; + FINT nf = envs->nf; + FINT no = di * nfk * nfl * dj; + FINT d_i = di * nfk * nfl; + FINT d_j = nfk * nfl * nfj; + FINT i; + FINT buflen = di * nfk * nfl * nf2j; + double *tmp1R, *tmp1I; + MALLOC_INSTACK(tmp1R, buflen); + MALLOC_INSTACK(tmp1I, buflen); + + for (i = 0; i < i_ctr * j_ctr * k_ctr * l_ctr; i++) { + a_bra_cart2spinor_sf(tmp1R, tmp1I, NULL, NULL, NULL, gctr, d_j, i_kp, i_l); + a_ket_cart2spinor(opij, opij+no, tmp1R, tmp1I, d_i, j_kp, j_l); + gctr += nf; + opij += no * OF_CMPLX; + } +} + +void c2s_sf_2e1i(double *opij, double *gctr, FINT *dims, + CINTEnvVars *envs, double *cache) +{ + FINT *shls = envs->shls; + FINT *bas = envs->bas; + FINT i_sh = shls[0]; + FINT j_sh = shls[1]; + FINT i_l = envs->i_l; + FINT j_l = envs->j_l; + FINT i_kp = bas(KAPPA_OF, i_sh); + FINT j_kp = bas(KAPPA_OF, j_sh); + FINT i_ctr = envs->x_ctr[0]; + FINT j_ctr = envs->x_ctr[1]; + FINT k_ctr = envs->x_ctr[2]; + FINT l_ctr = envs->x_ctr[3]; + FINT di = _len_spinor(i_kp, i_l); + FINT dj = _len_spinor(j_kp, j_l); + FINT nfj = envs->nfj; + FINT nfk = envs->nfk; + FINT nfl = envs->nfl; + FINT nf2j = nfj + nfj; + FINT nf = envs->nf; + FINT no = di * nfk * nfl * dj; + FINT d_i = di * nfk * nfl; + FINT d_j = nfk * nfl * nfj; + FINT i; + FINT len1 = di * nfk * nfl * nf2j; + double *tmp1R, *tmp1I; + MALLOC_INSTACK(tmp1R, len1); + MALLOC_INSTACK(tmp1I, len1); + + for (i = 0; i < i_ctr * j_ctr * k_ctr * l_ctr; i++) { + a_bra_cart2spinor_sf(tmp1R, tmp1I, NULL, NULL, NULL, gctr, d_j, i_kp, i_l); + a_iket_cart2spinor(opij, opij+no, tmp1R, tmp1I, d_i, j_kp, j_l); + gctr += nf; + opij += no * OF_CMPLX; + } +} + +void c2s_sf_2e2(double complex *fijkl, double *opij, FINT *dims, + CINTEnvVars *envs, double *cache) +{ + FINT *shls = envs->shls; + FINT *bas = envs->bas; + FINT i_sh = shls[0]; + FINT j_sh = shls[1]; + FINT k_sh = shls[2]; + FINT l_sh = shls[3]; + FINT i_l = envs->i_l; + FINT j_l = envs->j_l; + FINT k_l = envs->k_l; + FINT l_l = envs->l_l; + FINT i_kp = bas(KAPPA_OF, i_sh); + FINT j_kp = bas(KAPPA_OF, j_sh); + FINT k_kp = bas(KAPPA_OF, k_sh); + FINT l_kp = bas(KAPPA_OF, l_sh); + FINT i_ctr = envs->x_ctr[0]; + FINT j_ctr = envs->x_ctr[1]; + FINT k_ctr = envs->x_ctr[2]; + FINT l_ctr = envs->x_ctr[3]; + FINT di = _len_spinor(i_kp, i_l); + FINT dj = _len_spinor(j_kp, j_l); + FINT dk = _len_spinor(k_kp, k_l); + FINT dl = _len_spinor(l_kp, l_l); + FINT ni = dims[0]; + FINT nj = dims[1]; + FINT nk = dims[2]; + FINT nl = dims[3]; + FINT nfk = envs->nfk; + FINT nfl = envs->nfl; + FINT nf2k = nfk + nfk; + FINT nf2l = nfl + nfl; + FINT nop = di * nfk * nfl * dj; + FINT ofj = ni * dj; + FINT ofk = ni * nj * dk; + FINT ofl = ni * nj * nk * dl; + FINT ic, jc, kc, lc; + FINT len1 = di * dk * nf2l * dj; + FINT len2 = di * dk * dl * dj; + double *tmp1R, *tmp1I, *tmp2R, *tmp2I; + MALLOC_INSTACK(tmp1R, len1); + MALLOC_INSTACK(tmp1I, len1); + MALLOC_INSTACK(tmp2R, len2); + MALLOC_INSTACK(tmp2I, len2); + double complex *pfijkl; + + for (lc = 0; lc < l_ctr; lc++) { + for (kc = 0; kc < k_ctr; kc++) { + for (jc = 0; jc < j_ctr; jc++) { + for (ic = 0; ic < i_ctr; ic++) { + a_bra1_cart2spinor_zf(tmp1R, tmp1I, NULL, NULL, NULL, opij, di, nfl*dj, k_kp, k_l); + a_ket1_cart2spinor(tmp2R, tmp2I, tmp1R, tmp1I, di*dk, dj, l_kp, l_l); + pfijkl = fijkl + (ofl * lc + ofk * kc + ofj * jc + di * ic); + zcopy_iklj(pfijkl, tmp2R, tmp2I, ni, nj, nk, nl, di, dj, dk, dl); + opij += nop * OF_CMPLX; + } } } } +} +void c2s_sf_2e2i(double complex *fijkl, double *opij, FINT *dims, + CINTEnvVars *envs, double *cache) +{ + FINT *shls = envs->shls; + FINT *bas = envs->bas; + FINT i_sh = shls[0]; + FINT j_sh = shls[1]; + FINT k_sh = shls[2]; + FINT l_sh = shls[3]; + FINT i_l = envs->i_l; + FINT j_l = envs->j_l; + FINT k_l = envs->k_l; + FINT l_l = envs->l_l; + FINT i_kp = bas(KAPPA_OF, i_sh); + FINT j_kp = bas(KAPPA_OF, j_sh); + FINT k_kp = bas(KAPPA_OF, k_sh); + FINT l_kp = bas(KAPPA_OF, l_sh); + FINT i_ctr = envs->x_ctr[0]; + FINT j_ctr = envs->x_ctr[1]; + FINT k_ctr = envs->x_ctr[2]; + FINT l_ctr = envs->x_ctr[3]; + FINT di = _len_spinor(i_kp, i_l); + FINT dj = _len_spinor(j_kp, j_l); + FINT dk = _len_spinor(k_kp, k_l); + FINT dl = _len_spinor(l_kp, l_l); + FINT ni = dims[0]; + FINT nj = dims[1]; + FINT nk = dims[2]; + FINT nl = dims[3]; + FINT nfk = envs->nfk; + FINT nfl = envs->nfl; + FINT nf2k = nfk + nfk; + FINT nf2l = nfl + nfl; + FINT nop = di * nfk * nfl * dj; + FINT ofj = ni * dj; + FINT ofk = ni * nj * dk; + FINT ofl = ni * nj * nk * dl; + FINT ic, jc, kc, lc; + FINT len2 = di * dk * dl * dj; + FINT len1 = di * dk * nf2l * dj; + double *tmp1R, *tmp1I, *tmp2R, *tmp2I; + MALLOC_INSTACK(tmp1R, len1); + MALLOC_INSTACK(tmp1I, len1); + MALLOC_INSTACK(tmp2R, len2); + MALLOC_INSTACK(tmp2I, len2); + double complex *pfijkl; + + for (lc = 0; lc < l_ctr; lc++) { + for (kc = 0; kc < k_ctr; kc++) { + for (jc = 0; jc < j_ctr; jc++) { + for (ic = 0; ic < i_ctr; ic++) { + a_bra1_cart2spinor_zf(tmp1R, tmp1I, NULL, NULL, NULL, opij, di, nfl*dj, k_kp, k_l); + a_iket1_cart2spinor(tmp2R, tmp2I, tmp1R, tmp1I, di*dk, dj, l_kp, l_l); + pfijkl = fijkl + (ofl * lc + ofk * kc + ofj * jc + di * ic); + zcopy_iklj(pfijkl, tmp2R, tmp2I, ni, nj, nk, nl, di, dj, dk, dl); + opij += nop * OF_CMPLX; + } } } } +} + +void c2s_si_2e1(double *opij, double *gctr, FINT *dims, + CINTEnvVars *envs, double *cache) +{ + FINT *shls = envs->shls; + FINT *bas = envs->bas; + FINT i_sh = shls[0]; + FINT j_sh = shls[1]; + FINT i_l = envs->i_l; + FINT j_l = envs->j_l; + FINT i_kp = bas(KAPPA_OF, i_sh); + FINT j_kp = bas(KAPPA_OF, j_sh); + FINT i_ctr = envs->x_ctr[0]; + FINT j_ctr = envs->x_ctr[1]; + FINT k_ctr = envs->x_ctr[2]; + FINT l_ctr = envs->x_ctr[3]; + FINT di = _len_spinor(i_kp, i_l); + FINT dj = _len_spinor(j_kp, j_l); + FINT nfi = envs->nfi; + FINT nfj = envs->nfj; + FINT nfk = envs->nfk; + FINT nfl = envs->nfl; + FINT nf2i = nfi + nfi; + FINT nf2j = nfj + nfj; + FINT nf = envs->nf; + FINT no = di * nfk * nfl * dj; + FINT d_i = di * nfk * nfl; + FINT d_j = nfk * nfl * nfj; + FINT i; + double *gc_x = gctr; + double *gc_y = gc_x + nf * i_ctr * j_ctr * k_ctr * l_ctr; + double *gc_z = gc_y + nf * i_ctr * j_ctr * k_ctr * l_ctr; + double *gc_1 = gc_z + nf * i_ctr * j_ctr * k_ctr * l_ctr; + FINT len1 = di * nfk * nfl * nf2j; + double *tmp1R, *tmp1I; + MALLOC_INSTACK(tmp1R, len1); + MALLOC_INSTACK(tmp1I, len1); + + for (i = 0; i < i_ctr * j_ctr * k_ctr * l_ctr; i++) { + a_bra_cart2spinor_si(tmp1R, tmp1I, gc_x, gc_y, gc_z, gc_1, d_j, i_kp, i_l); + a_ket_cart2spinor(opij, opij+no, tmp1R, tmp1I, d_i, j_kp, j_l); + gc_x += nf; + gc_y += nf; + gc_z += nf; + gc_1 += nf; + opij += no * OF_CMPLX; + } +} +void c2s_si_2e1i(double *opij, double *gctr, FINT *dims, + CINTEnvVars *envs, double *cache) +{ + FINT *shls = envs->shls; + FINT *bas = envs->bas; + FINT i_sh = shls[0]; + FINT j_sh = shls[1]; + FINT i_l = envs->i_l; + FINT j_l = envs->j_l; + FINT i_kp = bas(KAPPA_OF, i_sh); + FINT j_kp = bas(KAPPA_OF, j_sh); + FINT i_ctr = envs->x_ctr[0]; + FINT j_ctr = envs->x_ctr[1]; + FINT k_ctr = envs->x_ctr[2]; + FINT l_ctr = envs->x_ctr[3]; + FINT di = _len_spinor(i_kp, i_l); + FINT dj = _len_spinor(j_kp, j_l); + FINT nfi = envs->nfi; + FINT nfj = envs->nfj; + FINT nfk = envs->nfk; + FINT nfl = envs->nfl; + FINT nf2i = nfi + nfi; + FINT nf2j = nfj + nfj; + FINT nf = envs->nf; + FINT no = di * nfk * nfl * dj; + FINT d_i = di * nfk * nfl; + FINT d_j = nfk * nfl * nfj; + FINT i; + double *gc_x = gctr; + double *gc_y = gc_x + nf * i_ctr * j_ctr * k_ctr * l_ctr; + double *gc_z = gc_y + nf * i_ctr * j_ctr * k_ctr * l_ctr; + double *gc_1 = gc_z + nf * i_ctr * j_ctr * k_ctr * l_ctr; + FINT len1 = di * nfk * nfl * nf2j; + double *tmp1R, *tmp1I; + MALLOC_INSTACK(tmp1R, len1); + MALLOC_INSTACK(tmp1I, len1); + + for (i = 0; i < i_ctr * j_ctr * k_ctr * l_ctr; i++) { + a_bra_cart2spinor_si(tmp1R, tmp1I, gc_x, gc_y, gc_z, gc_1, d_j, i_kp, i_l); + a_iket_cart2spinor(opij, opij+no, tmp1R, tmp1I, d_i, j_kp, j_l); + gc_x += nf; + gc_y += nf; + gc_z += nf; + gc_1 += nf; + opij += no * OF_CMPLX; + } +} + +void c2s_si_2e2(double complex *fijkl, double *opij, FINT *dims, + CINTEnvVars *envs, double *cache) +{ + FINT *shls = envs->shls; + FINT *bas = envs->bas; + FINT i_sh = shls[0]; + FINT j_sh = shls[1]; + FINT k_sh = shls[2]; + FINT l_sh = shls[3]; + FINT i_l = envs->i_l; + FINT j_l = envs->j_l; + FINT k_l = envs->k_l; + FINT l_l = envs->l_l; + FINT i_kp = bas(KAPPA_OF, i_sh); + FINT j_kp = bas(KAPPA_OF, j_sh); + FINT k_kp = bas(KAPPA_OF, k_sh); + FINT l_kp = bas(KAPPA_OF, l_sh); + FINT i_ctr = envs->x_ctr[0]; + FINT j_ctr = envs->x_ctr[1]; + FINT k_ctr = envs->x_ctr[2]; + FINT l_ctr = envs->x_ctr[3]; + FINT di = _len_spinor(i_kp, i_l); + FINT dj = _len_spinor(j_kp, j_l); + FINT dk = _len_spinor(k_kp, k_l); + FINT dl = _len_spinor(l_kp, l_l); + FINT ni = dims[0]; + FINT nj = dims[1]; + FINT nk = dims[2]; + FINT nl = dims[3]; + FINT nfk = envs->nfk; + FINT nfl = envs->nfl; + FINT nf2k = nfk + nfk; + FINT nf2l = nfl + nfl; + FINT nop = di * nfk * nfl * dj; + FINT ofj = ni * dj; + FINT ofk = ni * nj * dk; + FINT ofl = ni * nj * nk * dl; + FINT ic, jc, kc, lc; + double complex *pfijkl; + double *ox = opij; + double *oy = ox + nop * OF_CMPLX * i_ctr * j_ctr * k_ctr * l_ctr; + double *oz = oy + nop * OF_CMPLX * i_ctr * j_ctr * k_ctr * l_ctr; + double *o1 = oz + nop * OF_CMPLX * i_ctr * j_ctr * k_ctr * l_ctr; + FINT buflen = di * dk * nf2l * dj; + double *tmp1R, *tmp1I, *tmp2R, *tmp2I; + MALLOC_INSTACK(tmp1R, buflen); + MALLOC_INSTACK(tmp1I, buflen); + MALLOC_INSTACK(tmp2R, buflen); + MALLOC_INSTACK(tmp2I, buflen); + + for (lc = 0; lc < l_ctr; lc++) { + for (kc = 0; kc < k_ctr; kc++) { + for (jc = 0; jc < j_ctr; jc++) { + for (ic = 0; ic < i_ctr; ic++) { + a_bra1_cart2spinor_zi(tmp1R, tmp1I, ox, oy, oz, o1, di, nfl*dj, k_kp, k_l); + a_ket1_cart2spinor(tmp2R, tmp2I, tmp1R, tmp1I, di*dk, dj, l_kp, l_l); + pfijkl = fijkl + (ofl * lc + ofk * kc + ofj * jc + di * ic); + zcopy_iklj(pfijkl, tmp2R, tmp2I, ni, nj, nk, nl, di, dj, dk, dl); + ox += nop * OF_CMPLX; + oy += nop * OF_CMPLX; + oz += nop * OF_CMPLX; + o1 += nop * OF_CMPLX; + } } } } +} + +void c2s_si_2e2i(double complex *fijkl, double *opij, FINT *dims, + CINTEnvVars *envs, double *cache) +{ + FINT *shls = envs->shls; + FINT *bas = envs->bas; + FINT i_sh = shls[0]; + FINT j_sh = shls[1]; + FINT k_sh = shls[2]; + FINT l_sh = shls[3]; + FINT i_l = envs->i_l; + FINT j_l = envs->j_l; + FINT k_l = envs->k_l; + FINT l_l = envs->l_l; + FINT i_kp = bas(KAPPA_OF, i_sh); + FINT j_kp = bas(KAPPA_OF, j_sh); + FINT k_kp = bas(KAPPA_OF, k_sh); + FINT l_kp = bas(KAPPA_OF, l_sh); + FINT i_ctr = envs->x_ctr[0]; + FINT j_ctr = envs->x_ctr[1]; + FINT k_ctr = envs->x_ctr[2]; + FINT l_ctr = envs->x_ctr[3]; + FINT di = _len_spinor(i_kp, i_l); + FINT dj = _len_spinor(j_kp, j_l); + FINT dk = _len_spinor(k_kp, k_l); + FINT dl = _len_spinor(l_kp, l_l); + FINT ni = dims[0]; + FINT nj = dims[1]; + FINT nk = dims[2]; + FINT nl = dims[3]; + FINT nfk = envs->nfk; + FINT nfl = envs->nfl; + FINT nf2k = nfk + nfk; + FINT nf2l = nfl + nfl; + FINT nop = di * nfk * nfl * dj; + FINT ofj = ni * dj; + FINT ofk = ni * nj * dk; + FINT ofl = ni * nj * nk * dl; + FINT ic, jc, kc, lc; + double complex *pfijkl; + double *ox = opij; + double *oy = ox + nop * OF_CMPLX * i_ctr * j_ctr * k_ctr * l_ctr; + double *oz = oy + nop * OF_CMPLX * i_ctr * j_ctr * k_ctr * l_ctr; + double *o1 = oz + nop * OF_CMPLX * i_ctr * j_ctr * k_ctr * l_ctr; + FINT buflen = di * dk * nf2l * dj; + double *tmp1R, *tmp1I, *tmp2R, *tmp2I; + MALLOC_INSTACK(tmp2R, buflen); + MALLOC_INSTACK(tmp2I, buflen); + MALLOC_INSTACK(tmp1R, buflen); + MALLOC_INSTACK(tmp1I, buflen); + + for (lc = 0; lc < l_ctr; lc++) { + for (kc = 0; kc < k_ctr; kc++) { + for (jc = 0; jc < j_ctr; jc++) { + for (ic = 0; ic < i_ctr; ic++) { + a_bra1_cart2spinor_zi(tmp1R, tmp1I, ox, oy, oz, o1, di, nfl*dj, k_kp, k_l); + a_iket1_cart2spinor(tmp2R, tmp2I, tmp1R, tmp1I, di*dk, dj, l_kp, l_l); + pfijkl = fijkl + (ofl * lc + ofk * kc + ofj * jc + di * ic); + zcopy_iklj(pfijkl, tmp2R, tmp2I, ni, nj, nk, nl, di, dj, dk, dl); + ox += nop * OF_CMPLX; + oy += nop * OF_CMPLX; + oz += nop * OF_CMPLX; + o1 += nop * OF_CMPLX; + } } } } +} + +void c2s_cart_1e(double *opij, double *gctr, FINT *dims, + CINTEnvVars *envs, double *cache) +{ + FINT i_ctr = envs->x_ctr[0]; + FINT j_ctr = envs->x_ctr[1]; + FINT nfi = envs->nfi; + FINT nfj = envs->nfj; + FINT nf = envs->nf; + FINT ni = dims[0]; + FINT nj = dims[1]; + FINT ofj = ni * nfj; + FINT ic, jc; + double *popij; + + for (jc = 0; jc < j_ctr; jc++) { + for (ic = 0; ic < i_ctr; ic++) { + popij = opij + ofj * jc + nfi * ic; + dcopy_ij(popij, gctr, ni, nj, nfi, nfj); + gctr += nf; + } } +} + +void c2s_cart_2e1(double *fijkl, double *gctr, FINT *dims, CINTEnvVars *envs, + double *cache) +{ + FINT i_ctr = envs->x_ctr[0]; + FINT j_ctr = envs->x_ctr[1]; + FINT k_ctr = envs->x_ctr[2]; + FINT l_ctr = envs->x_ctr[3]; + FINT nfi = envs->nfi; + FINT nfj = envs->nfj; + FINT nfk = envs->nfk; + FINT nfl = envs->nfl; + FINT nf = envs->nf; + FINT ni = dims[0]; + FINT nj = dims[1]; + FINT nk = dims[2]; + FINT nl = dims[3]; + FINT ofj = ni * nfj; + FINT ofk = ni * nj * nfk; + FINT ofl = ni * nj * nk * nfl; + FINT ic, jc, kc, lc; + double *pfijkl; + + for (lc = 0; lc < l_ctr; lc++) { + for (kc = 0; kc < k_ctr; kc++) { + for (jc = 0; jc < j_ctr; jc++) { + for (ic = 0; ic < i_ctr; ic++) { + pfijkl = fijkl + ofl * lc + ofk * kc + ofj * jc + nfi * ic; + dcopy_iklj(pfijkl, gctr, ni, nj, nk, nl, nfi, nfj, nfk, nfl); + gctr += nf; + } } } } +} +void c2s_cart_2e2() {}; + +void c2s_sph_3c2e1(double *bufijk, double *gctr, FINT *dims, + CINTEnvVars *envs, double *cache) +{ + FINT i_l = envs->i_l; + FINT j_l = envs->j_l; + FINT k_l = envs->k_l; + FINT i_ctr = envs->x_ctr[0]; + FINT j_ctr = envs->x_ctr[1]; + FINT k_ctr = envs->x_ctr[2]; + FINT di = i_l * 2 + 1; + FINT dj = j_l * 2 + 1; + FINT dk = k_l * 2 + 1; + FINT ni = dims[0]; + FINT nj = dims[1]; + FINT nk = dims[2]; + FINT nfi = envs->nfi; + FINT nfk = envs->nfk; + FINT nf = envs->nf; + FINT nfik = nfi * nfk; + FINT ofj = ni * dj; + FINT ofk = ni * nj * dk; + FINT ic, jc, kc; + FINT buflen = nfi*nfk*dj; + double *buf1; + MALLOC_INSTACK(buf1, buflen*3); + double *buf2 = buf1 + buflen; + double *buf3 = buf2 + buflen; + double *pijk; + double *tmp1; + + for (kc = 0; kc < k_ctr; kc++) { + for (jc = 0; jc < j_ctr; jc++) { + for (ic = 0; ic < i_ctr; ic++) { + tmp1 = (c2s_ket_sph[j_l])(buf1, gctr, nfik, nfik, j_l); + tmp1 = sph2e_inner(buf2, tmp1, k_l, nfi, dj, nfi*dk, nfik); + tmp1 = (c2s_bra_sph[i_l])(buf3, dk*dj, tmp1, i_l); + pijk = bufijk + ofk * kc + ofj * jc + di * ic; + dcopy_iklj(pijk, tmp1, ni, nj, nk, 1, di, dj, dk, 1); + gctr += nf; + } } } +} + +void c2s_cart_3c2e1(double *bufijk, double *gctr, FINT *dims, + CINTEnvVars *envs, double *cache) +{ + FINT i_ctr = envs->x_ctr[0]; + FINT j_ctr = envs->x_ctr[1]; + FINT k_ctr = envs->x_ctr[2]; + FINT nfi = envs->nfi; + FINT nfj = envs->nfj; + FINT nfk = envs->nfk; + FINT ni = dims[0]; + FINT nj = dims[1]; + FINT nk = dims[2]; + FINT nf = envs->nf; + FINT ofj = ni * nfj; + FINT ofk = ni * nj * nfk; + FINT ic, jc, kc; + double *pijk; + + for (kc = 0; kc < k_ctr; kc++) { + for (jc = 0; jc < j_ctr; jc++) { + for (ic = 0; ic < i_ctr; ic++) { + pijk = bufijk + ofk * kc + ofj * jc + nfi * ic; + dcopy_iklj(pijk, gctr, ni, nj, nk, 1, nfi, nfj, nfk, 1); + gctr += nf; + } } } +} + +void c2s_sph_3c2e1_ssc(double *bufijk, double *gctr, FINT *dims, + CINTEnvVars *envs, double *cache) +{ + FINT i_l = envs->i_l; + FINT j_l = envs->j_l; + FINT i_ctr = envs->x_ctr[0]; + FINT j_ctr = envs->x_ctr[1]; + FINT k_ctr = envs->x_ctr[2]; + FINT di = i_l * 2 + 1; + FINT dj = j_l * 2 + 1; + FINT nfi = envs->nfi; + FINT nfk = envs->nfk; + FINT ni = di * i_ctr; + FINT nj = dj * j_ctr; + FINT nk = nfk * k_ctr; + FINT nf = envs->nf; + FINT nfik = nfi * nfk; + FINT ofj = ni * dj; + FINT ofk = ni * nj * nfk; + FINT ic, jc, kc; + FINT buflen = nfi*nfk*dj; + double *buf1, *buf2; + MALLOC_INSTACK(buf1, buflen); + MALLOC_INSTACK(buf2, buflen); + double *pijk; + double *tmp1; + + for (kc = 0; kc < k_ctr; kc++) { + for (jc = 0; jc < j_ctr; jc++) { + for (ic = 0; ic < i_ctr; ic++) { + tmp1 = (c2s_ket_sph[j_l])(buf1, gctr, nfik, nfik, j_l); + tmp1 = (c2s_bra_sph[i_l])(buf2, nfk*dj, tmp1, i_l); + pijk = bufijk + ofk * kc + ofj * jc + nfi * ic; + dcopy_iklj(pijk, tmp1, ni, nj, nk, 1, di, dj, nfk, 1); + gctr += nf; + } } } +} + +void c2s_sf_3c2e1(double complex *opijk, double *gctr, FINT *dims, + CINTEnvVars *envs, double *cache) +{ + FINT *shls = envs->shls; + FINT *bas = envs->bas; + FINT i_sh = shls[0]; + FINT j_sh = shls[1]; + FINT i_l = envs->i_l; + FINT j_l = envs->j_l; + FINT k_l = envs->k_l; + FINT i_kp = bas(KAPPA_OF, i_sh); + FINT j_kp = bas(KAPPA_OF, j_sh); + FINT i_ctr = envs->x_ctr[0]; + FINT j_ctr = envs->x_ctr[1]; + FINT k_ctr = envs->x_ctr[2]; + FINT di = _len_spinor(i_kp, i_l); + FINT dj = _len_spinor(j_kp, j_l); + FINT dk = k_l * 2 + 1; + FINT nfi = envs->nfi; + FINT nfj = envs->nfj; + FINT nfk = envs->nfk; + FINT nf2j = nfj + nfj; + FINT nf = envs->nf; + FINT nfik = nfi * nfk; + FINT ni = dims[0]; + FINT nj = dims[1]; + FINT nk = dims[2]; + FINT ofj = ni * dj; + FINT ofk = ni * nj * dk; + FINT ic, jc, kc; + FINT buflen = nfi*dk*nfj; + double *buf, *pbuf; + MALLOC_INSTACK(buf, buflen); + FINT len1 = di * dk * nf2j; + FINT len2 = di * dk * dj; + double *tmp1R, *tmp1I, *tmp2R, *tmp2I; + MALLOC_INSTACK(tmp1R, len1); + MALLOC_INSTACK(tmp1I, len1); + MALLOC_INSTACK(tmp2R, len2); + MALLOC_INSTACK(tmp2I, len2); + double complex *pijk; + + for (kc = 0; kc < k_ctr; kc++) { + for (jc = 0; jc < j_ctr; jc++) { + for (ic = 0; ic < i_ctr; ic++) { + pbuf = sph2e_inner(buf, gctr, k_l, nfi, nfj, nfi*dk, nfik); + a_bra_cart2spinor_sf(tmp1R, tmp1I, NULL, NULL, NULL, pbuf, dk*nfj, i_kp, i_l); + a_ket_cart2spinor(tmp2R, tmp2I, tmp1R, tmp1I, di*dk, j_kp, j_l); + pijk = opijk + ofk * kc + ofj * jc + di * ic; + zcopy_iklj(pijk, tmp2R, tmp2I, ni, nj, nk, 1, di, dj, dk, 1); + gctr += nf; + } } } +} +void c2s_sf_3c2e1i(double complex *opijk, double *gctr, FINT *dims, + CINTEnvVars *envs, double *cache) +{ + FINT *shls = envs->shls; + FINT *bas = envs->bas; + FINT i_sh = shls[0]; + FINT j_sh = shls[1]; + FINT i_l = envs->i_l; + FINT j_l = envs->j_l; + FINT k_l = envs->k_l; + FINT i_kp = bas(KAPPA_OF, i_sh); + FINT j_kp = bas(KAPPA_OF, j_sh); + FINT i_ctr = envs->x_ctr[0]; + FINT j_ctr = envs->x_ctr[1]; + FINT k_ctr = envs->x_ctr[2]; + FINT di = _len_spinor(i_kp, i_l); + FINT dj = _len_spinor(j_kp, j_l); + FINT dk = k_l * 2 + 1; + FINT nfi = envs->nfi; + FINT nfj = envs->nfj; + FINT nfk = envs->nfk; + FINT nf2j = nfj + nfj; + FINT nf = envs->nf; + FINT nfik = nfi * nfk; + FINT ni = dims[0]; + FINT nj = dims[1]; + FINT nk = dims[2]; + FINT ofj = ni * dj; + FINT ofk = ni * nj * dk; + FINT d_i = di * dk; + FINT d_j = dk * nfj; + FINT ic, jc, kc; + FINT buflen = nfi*dk*nfj; + double *buf, *pbuf; + MALLOC_INSTACK(buf, buflen); + FINT len1 = di*dk*nf2j; + FINT len2 = di*dk*dj; + double *tmp1R, *tmp1I, *tmp2R, *tmp2I; + MALLOC_INSTACK(tmp1R, len1); + MALLOC_INSTACK(tmp1I, len1); + MALLOC_INSTACK(tmp2R, len2); + MALLOC_INSTACK(tmp2I, len2); + double complex *pijk; + + for (kc = 0; kc < k_ctr; kc++) { + for (jc = 0; jc < j_ctr; jc++) { + for (ic = 0; ic < i_ctr; ic++) { + pbuf = sph2e_inner(buf, gctr, k_l, nfi, nfj, nfi*dk, nfik); + a_bra_cart2spinor_sf(tmp1R, tmp1I, NULL, NULL, NULL, pbuf, dk*nfj, i_kp, i_l); + a_iket_cart2spinor(tmp2R, tmp2I, tmp1R, tmp1I, di*dk, j_kp, j_l); + pijk = opijk + ofk * kc + ofj * jc + di * ic; + zcopy_iklj(pijk, tmp2R, tmp2I, ni, nj, nk, 1, di, dj, dk, 1); + gctr += nf; + } } } +} +void c2s_si_3c2e1(double complex *opijk, double *gctr, FINT *dims, + CINTEnvVars *envs, double *cache) +{ + FINT *shls = envs->shls; + FINT *bas = envs->bas; + FINT i_sh = shls[0]; + FINT j_sh = shls[1]; + FINT i_l = envs->i_l; + FINT j_l = envs->j_l; + FINT k_l = envs->k_l; + FINT i_kp = bas(KAPPA_OF, i_sh); + FINT j_kp = bas(KAPPA_OF, j_sh); + FINT i_ctr = envs->x_ctr[0]; + FINT j_ctr = envs->x_ctr[1]; + FINT k_ctr = envs->x_ctr[2]; + FINT di = _len_spinor(i_kp, i_l); + FINT dj = _len_spinor(j_kp, j_l); + FINT dk = k_l * 2 + 1; + FINT nfi = envs->nfi; + FINT nfj = envs->nfj; + FINT nfk = envs->nfk; + FINT nf2i = nfi + nfi; + FINT nf2j = nfj + nfj; + FINT nf = envs->nf; + FINT nfik = nfi * nfk; + FINT nfijdk = nfi * nfj * dk; + FINT ni = dims[0]; + FINT nj = dims[1]; + FINT nk = dims[2]; + FINT ofj = ni * dj; + FINT ofk = ni * nj * dk; + FINT d_i = di * dk; + FINT d_j = dk * nf2j; + FINT ic, jc, kc; + double *gc_x = gctr; + double *gc_y = gc_x + nf * i_ctr * j_ctr * k_ctr; + double *gc_z = gc_y + nf * i_ctr * j_ctr * k_ctr; + double *gc_1 = gc_z + nf * i_ctr * j_ctr * k_ctr; + FINT buflen = nfi*dk*nfj; + double *bufx; + MALLOC_INSTACK(bufx, buflen*4); + double *bufy = bufx + buflen; + double *bufz = bufy + buflen; + double *buf1 = bufz + buflen; + double *pgx, *pgy, *pgz, *pg1; + FINT len1 = di * dk * nf2j; + FINT len2 = di * dk * dj; + double *tmp1R, *tmp1I, *tmp2R, *tmp2I; + MALLOC_INSTACK(tmp1R, len1); + MALLOC_INSTACK(tmp1I, len1); + MALLOC_INSTACK(tmp2R, len2); + MALLOC_INSTACK(tmp2I, len2); + double complex *pijk; + + for (kc = 0; kc < k_ctr; kc++) { + for (jc = 0; jc < j_ctr; jc++) { + for (ic = 0; ic < i_ctr; ic++) { + pgx = sph2e_inner(bufx, gc_x, k_l, nfi, nfj, nfi*dk, nfik); + pgy = sph2e_inner(bufy, gc_y, k_l, nfi, nfj, nfi*dk, nfik); + pgz = sph2e_inner(bufz, gc_z, k_l, nfi, nfj, nfi*dk, nfik); + pg1 = sph2e_inner(buf1, gc_1, k_l, nfi, nfj, nfi*dk, nfik); + a_bra_cart2spinor_si(tmp1R, tmp1I, pgx, pgy, pgz, pg1, dk*nfj, i_kp, i_l); + a_ket_cart2spinor(tmp2R, tmp2I, tmp1R, tmp1I, di*dk, j_kp, j_l); + pijk = opijk + ofk * kc + ofj * jc + di * ic; + zcopy_iklj(pijk, tmp2R, tmp2I, ni, nj, nk, 1, di, dj, dk, 1); + gc_x += nf; + gc_y += nf; + gc_z += nf; + gc_1 += nf; + } } } +} + +void c2s_si_3c2e1i(double complex *opijk, double *gctr, FINT *dims, + CINTEnvVars *envs, double *cache) +{ + FINT *shls = envs->shls; + FINT *bas = envs->bas; + FINT i_sh = shls[0]; + FINT j_sh = shls[1]; + FINT i_l = envs->i_l; + FINT j_l = envs->j_l; + FINT k_l = envs->k_l; + FINT i_kp = bas(KAPPA_OF, i_sh); + FINT j_kp = bas(KAPPA_OF, j_sh); + FINT i_ctr = envs->x_ctr[0]; + FINT j_ctr = envs->x_ctr[1]; + FINT k_ctr = envs->x_ctr[2]; + FINT di = _len_spinor(i_kp, i_l); + FINT dj = _len_spinor(j_kp, j_l); + FINT dk = k_l * 2 + 1; + FINT nfi = envs->nfi; + FINT nfj = envs->nfj; + FINT nfk = envs->nfk; + FINT nf2i = nfi + nfi; + FINT nf2j = nfj + nfj; + FINT nf = envs->nf; + FINT nfik = nfi * nfk; + FINT nfijdk = nfi * nfj * dk; + FINT ni = dims[0]; + FINT nj = dims[1]; + FINT nk = dims[2]; + FINT ofj = ni * dj; + FINT ofk = ni * nj * dk; + FINT ic, jc, kc; + double *gc_x = gctr; + double *gc_y = gc_x + nf * i_ctr * j_ctr * k_ctr; + double *gc_z = gc_y + nf * i_ctr * j_ctr * k_ctr; + double *gc_1 = gc_z + nf * i_ctr * j_ctr * k_ctr; + double *bufx; + FINT buflen = nfi*dk*nfj; + MALLOC_INSTACK(bufx, buflen*4); + double *bufy = bufx + buflen; + double *bufz = bufy + buflen; + double *buf1 = bufz + buflen; + double *pgx, *pgy, *pgz, *pg1; + FINT len1 = di * dk * nf2j; + FINT len2 = di * dk * dj; + double *tmp1R, *tmp1I, *tmp2R, *tmp2I; + MALLOC_INSTACK(tmp1R, len1); + MALLOC_INSTACK(tmp1I, len1); + MALLOC_INSTACK(tmp2R, len2); + MALLOC_INSTACK(tmp2I, len2); + double complex *pijk; + + for (kc = 0; kc < k_ctr; kc++) { + for (jc = 0; jc < j_ctr; jc++) { + for (ic = 0; ic < i_ctr; ic++) { + pgx = sph2e_inner(bufx, gc_x, k_l, nfi, nfj, nfi*dk, nfik); + pgy = sph2e_inner(bufy, gc_y, k_l, nfi, nfj, nfi*dk, nfik); + pgz = sph2e_inner(bufz, gc_z, k_l, nfi, nfj, nfi*dk, nfik); + pg1 = sph2e_inner(buf1, gc_1, k_l, nfi, nfj, nfi*dk, nfik); + a_bra_cart2spinor_si(tmp1R, tmp1I, pgx, pgy, pgz, pg1, dk*nfj, i_kp, i_l); + a_iket_cart2spinor(tmp2R, tmp2I, tmp1R, tmp1I, di*dk, j_kp, j_l); + pijk = opijk + ofk * kc + ofj * jc + di * ic; + zcopy_iklj(pijk, tmp2R, tmp2I, ni, nj, nk, 1, di, dj, dk, 1); + gc_x += nf; + gc_y += nf; + gc_z += nf; + gc_1 += nf; + } } } +} + +void c2s_sf_3c2e1_ssc(double complex *opijk, double *gctr, FINT *dims, + CINTEnvVars *envs, double *cache) +{ + FINT *shls = envs->shls; + FINT *bas = envs->bas; + FINT i_sh = shls[0]; + FINT j_sh = shls[1]; + FINT i_l = envs->i_l; + FINT j_l = envs->j_l; + FINT i_kp = bas(KAPPA_OF, i_sh); + FINT j_kp = bas(KAPPA_OF, j_sh); + FINT i_ctr = envs->x_ctr[0]; + FINT j_ctr = envs->x_ctr[1]; + FINT k_ctr = envs->x_ctr[2]; + FINT di = _len_spinor(i_kp, i_l); + FINT dj = _len_spinor(j_kp, j_l); + FINT nfj = envs->nfj; + FINT nfk = envs->nfk; + FINT nf2j = nfj + nfj; + FINT nf = envs->nf; + FINT ni = dims[0]; + FINT nj = dims[1]; + FINT nk = dims[2]; + FINT ofj = ni * dj; + FINT ofk = ni * nj * nfk; + FINT ic, jc, kc; + FINT len1 = di*nfk*nf2j; + FINT len2 = di*nfk*dj; + double *tmp1R, *tmp1I, *tmp2R, *tmp2I; + MALLOC_INSTACK(tmp1R, len1); + MALLOC_INSTACK(tmp1I, len1); + MALLOC_INSTACK(tmp2R, len2); + MALLOC_INSTACK(tmp2I, len2); + double complex *pijk; + + for (kc = 0; kc < k_ctr; kc++) { + for (jc = 0; jc < j_ctr; jc++) { + for (ic = 0; ic < i_ctr; ic++) { + a_bra_cart2spinor_sf(tmp1R, tmp1I, NULL, NULL, NULL, gctr, nfk*nfj, i_kp, i_l); + a_ket_cart2spinor(tmp2R, tmp2I, tmp1R, tmp1I, di*nfk, j_kp, j_l); + pijk = opijk + ofk * kc + ofj * jc + di * ic; + zcopy_iklj(pijk, tmp2R, tmp2I, ni, nj, nk, 1, di, dj, nfk, 1); + gctr += nf; + } } } +} + +void c2s_sf_3c2e1i_ssc(double complex *opijk, double *gctr, FINT *dims, + CINTEnvVars *envs, double *cache) +{ + FINT *shls = envs->shls; + FINT *bas = envs->bas; + FINT i_sh = shls[0]; + FINT j_sh = shls[1]; + FINT i_l = envs->i_l; + FINT j_l = envs->j_l; + FINT i_kp = bas(KAPPA_OF, i_sh); + FINT j_kp = bas(KAPPA_OF, j_sh); + FINT i_ctr = envs->x_ctr[0]; + FINT j_ctr = envs->x_ctr[1]; + FINT k_ctr = envs->x_ctr[2]; + FINT di = _len_spinor(i_kp, i_l); + FINT dj = _len_spinor(j_kp, j_l); + FINT nfj = envs->nfj; + FINT nfk = envs->nfk; + FINT nf2j = nfj + nfj; + FINT nf = envs->nf; + FINT ni = dims[0]; + FINT nj = dims[1]; + FINT nk = dims[2]; + FINT ofj = ni * dj; + FINT ofk = ni * nj * nfk; + FINT ic, jc, kc; + FINT len1 = di*nfk*nf2j; + FINT len2 = di*nfk*dj; + double *tmp1R, *tmp1I, *tmp2R, *tmp2I; + MALLOC_INSTACK(tmp1R, len1); + MALLOC_INSTACK(tmp1I, len1); + MALLOC_INSTACK(tmp2R, len2); + MALLOC_INSTACK(tmp2I, len2); + double complex *pijk; + + for (kc = 0; kc < k_ctr; kc++) { + for (jc = 0; jc < j_ctr; jc++) { + for (ic = 0; ic < i_ctr; ic++) { + a_bra_cart2spinor_sf(tmp1R, tmp1I, NULL, NULL, NULL, gctr, nfk*nfj, i_kp, i_l); + a_iket_cart2spinor(tmp2R, tmp2I, tmp1R, tmp1I, di*nfk, j_kp, j_l); + pijk = opijk + ofk * kc + ofj * jc + di * ic; + zcopy_iklj(pijk, tmp2R, tmp2I, ni, nj, nk, 1, di, dj, nfk, 1); + gctr += nf; + } } } +} +void c2s_si_3c2e1_ssc(double complex *opijk, double *gctr, FINT *dims, + CINTEnvVars *envs, double *cache) +{ + FINT *shls = envs->shls; + FINT *bas = envs->bas; + FINT i_sh = shls[0]; + FINT j_sh = shls[1]; + FINT i_l = envs->i_l; + FINT j_l = envs->j_l; + FINT i_kp = bas(KAPPA_OF, i_sh); + FINT j_kp = bas(KAPPA_OF, j_sh); + FINT i_ctr = envs->x_ctr[0]; + FINT j_ctr = envs->x_ctr[1]; + FINT k_ctr = envs->x_ctr[2]; + FINT di = _len_spinor(i_kp, i_l); + FINT dj = _len_spinor(j_kp, j_l); + FINT nfi = envs->nfi; + FINT nfj = envs->nfj; + FINT nfk = envs->nfk; + FINT nf2i = nfi + nfi; + FINT nf2j = nfj + nfj; + FINT nf = envs->nf; + FINT nfijdk = nfi * nfj * nfk; + FINT ni = dims[0]; + FINT nj = dims[1]; + FINT nk = dims[2]; + FINT ofj = ni * dj; + FINT ofk = ni * nj * nfk; + FINT ic, jc, kc; + double *gc_x = gctr; + double *gc_y = gc_x + nf * i_ctr * j_ctr * k_ctr; + double *gc_z = gc_y + nf * i_ctr * j_ctr * k_ctr; + double *gc_1 = gc_z + nf * i_ctr * j_ctr * k_ctr; + FINT len2 = di*nfk*dj; + FINT len1 = di*nfk*nf2j; + double *tmp1R, *tmp1I, *tmp2R, *tmp2I; + MALLOC_INSTACK(tmp1R, len1); + MALLOC_INSTACK(tmp1I, len1); + MALLOC_INSTACK(tmp2R, len2); + MALLOC_INSTACK(tmp2I, len2); + double complex *pijk; + + for (kc = 0; kc < k_ctr; kc++) { + for (jc = 0; jc < j_ctr; jc++) { + for (ic = 0; ic < i_ctr; ic++) { + a_bra_cart2spinor_si(tmp1R, tmp1I, gc_x, gc_y, gc_z, gc_1, nfk*nfj, i_kp, i_l); + a_ket_cart2spinor(tmp2R, tmp2I, tmp1R, tmp1I, di*nfk, j_kp, j_l); + pijk = opijk + ofk * kc + ofj * jc + di * ic; + zcopy_iklj(pijk, tmp2R, tmp2I, ni, nj, nk, 1, di, dj, nfk, 1); + gc_x += nf; + gc_y += nf; + gc_z += nf; + gc_1 += nf; + } } } +} +void c2s_si_3c2e1i_ssc(double complex *opijk, double *gctr, FINT *dims, + CINTEnvVars *envs, double *cache) +{ + FINT *shls = envs->shls; + FINT *bas = envs->bas; + FINT i_sh = shls[0]; + FINT j_sh = shls[1]; + FINT i_l = envs->i_l; + FINT j_l = envs->j_l; + FINT i_kp = bas(KAPPA_OF, i_sh); + FINT j_kp = bas(KAPPA_OF, j_sh); + FINT i_ctr = envs->x_ctr[0]; + FINT j_ctr = envs->x_ctr[1]; + FINT k_ctr = envs->x_ctr[2]; + FINT di = _len_spinor(i_kp, i_l); + FINT dj = _len_spinor(j_kp, j_l); + FINT nfi = envs->nfi; + FINT nfj = envs->nfj; + FINT nfk = envs->nfk; + FINT nf2i = nfi + nfi; + FINT nf2j = nfj + nfj; + FINT nf = envs->nf; + FINT nfijdk = nfi * nfj * nfk; + FINT ni = dims[0]; + FINT nj = dims[1]; + FINT nk = dims[2]; + FINT ofj = ni * dj; + FINT ofk = ni * nj * nfk; + FINT ic, jc, kc; + double *gc_x = gctr; + double *gc_y = gc_x + nf * i_ctr * j_ctr * k_ctr; + double *gc_z = gc_y + nf * i_ctr * j_ctr * k_ctr; + double *gc_1 = gc_z + nf * i_ctr * j_ctr * k_ctr; + FINT len2 = di*nfk*dj; + FINT len1 = di*nfk*nf2j; + double *tmp1R, *tmp1I, *tmp2R, *tmp2I; + MALLOC_INSTACK(tmp1R, len1); + MALLOC_INSTACK(tmp1I, len1); + MALLOC_INSTACK(tmp2R, len2); + MALLOC_INSTACK(tmp2I, len2); + double complex *pijk; + + for (kc = 0; kc < k_ctr; kc++) { + for (jc = 0; jc < j_ctr; jc++) { + for (ic = 0; ic < i_ctr; ic++) { + a_bra_cart2spinor_si(tmp1R, tmp1I, gc_x, gc_y, gc_z, gc_1, nfk*nfj, i_kp, i_l); + a_iket_cart2spinor(tmp2R, tmp2I, tmp1R, tmp1I, di*nfk, j_kp, j_l); + pijk = opijk + ofk * kc + ofj * jc + di * ic; + zcopy_iklj(pijk, tmp2R, tmp2I, ni, nj, nk, 1, di, dj, nfk, 1); + gc_x += nf; + gc_y += nf; + gc_z += nf; + gc_1 += nf; + } } } +} + +void c2s_sph_3c1e(double *out, double *gctr, FINT *dims, + CINTEnvVars *envs, double *cache) +{ + c2s_sph_3c2e1(out, gctr, dims, envs, cache); +} + +void c2s_cart_3c1e(double *out, double *gctr, FINT *dims, + CINTEnvVars *envs, double *cache) +{ + c2s_cart_3c2e1(out, gctr, dims, envs, cache); +} + +double *CINTc2s_bra_sph(double *gsph, FINT nket, double *gcart, FINT l) +{ + return (c2s_bra_sph[l])(gsph, nket, gcart, l); +} +double *CINTc2s_ket_sph(double *gsph, FINT nbra, double *gcart, FINT l) +{ + return (c2s_ket_sph[l])(gsph, gcart, nbra, nbra, l); +} +double *CINTc2s_ket_sph1(double *sph, double *cart, FINT lds, FINT ldc, FINT l) +{ + return (c2s_ket_sph1[l])(sph, cart, lds, ldc, l); +} + +void CINTc2s_bra_spinor_e1sf(double complex *gsp, FINT nket, + double *gcart, FINT kappa, FINT l) +{ + FINT nf = _len_cart[l]; + FINT nd = _len_spinor(kappa, l); + double *gspa = (double *)gsp; + double *gspb = gspa + nket * nd * OF_CMPLX; + double *coeffR, *coeffI; + if (kappa < 0) { + coeffR = g_c2s[l].cart2j_gt_lR; + coeffI = g_c2s[l].cart2j_gt_lI; + } else { + coeffR = g_c2s[l].cart2j_lt_lR; + coeffI = g_c2s[l].cart2j_lt_lI; + } + + FINT i, j, n; + double saR, saI, sbR, sbI, caR, caI, cbR, cbI, v1; + + for (j = 0; j < nket; j++) { + for (i = 0; i < nd; i++) { + saR = 0; + saI = 0; + sbR = 0; + sbI = 0; +#pragma GCC ivdep + for (n = 0; n < nf; n++) { + v1 = gcart[j*nf+n]; + caR = coeffR[i*nf*2 +n]; + caI = coeffI[i*nf*2 +n]; + cbR = coeffR[i*nf*2+nf+n]; + cbI = coeffI[i*nf*2+nf+n]; + saR += caR * v1; + saI +=-caI * v1; + sbR += cbR * v1; + sbI +=-cbI * v1; + } + gspa[(j*nd+i)*OF_CMPLX ] = saR; + gspa[(j*nd+i)*OF_CMPLX+1] = saI; + gspb[(j*nd+i)*OF_CMPLX ] = sbR; + gspb[(j*nd+i)*OF_CMPLX+1] = sbI; + } } +} + +void CINTc2s_bra_spinor_sf(double complex *gsp, FINT nket, + double complex *gcart, FINT kappa, FINT l) +{ + FINT nf = _len_cart[l]; + FINT nd = _len_spinor(kappa, l); + double *gspa = (double *)gsp; + double *gspb = gspa + nket * nd * OF_CMPLX; + double *coeffR, *coeffI; + if (kappa < 0) { + coeffR = g_c2s[l].cart2j_gt_lR; + coeffI = g_c2s[l].cart2j_gt_lI; + } else { + coeffR = g_c2s[l].cart2j_lt_lR; + coeffI = g_c2s[l].cart2j_lt_lI; + } + + FINT i, j, n; + double saR, saI, sbR, sbI, caR, caI, cbR, cbI, v1R, v1I; + + for (j = 0; j < nket; j++) { + for (i = 0; i < nd; i++) { + saR = 0; + saI = 0; + sbR = 0; + sbI = 0; +#pragma GCC ivdep + for (n = 0; n < nf; n++) { + v1R = creal(gcart[j*nf+n]); + v1I = cimag(gcart[j*nf+n]); + caR = coeffR[i*nf*2 +n]; + caI = coeffI[i*nf*2 +n]; + cbR = coeffR[i*nf*2+nf+n]; + cbI = coeffI[i*nf*2+nf+n]; + saR += caR * v1R + caI * v1I; + saI +=-caI * v1R + caR * v1I; + sbR += cbR * v1R + cbI * v1I; + sbI +=-cbI * v1R + cbR * v1I; + } + gspa[(j*nd+i)*OF_CMPLX ] = saR; + gspa[(j*nd+i)*OF_CMPLX+1] = saI; + gspb[(j*nd+i)*OF_CMPLX ] = sbR; + gspb[(j*nd+i)*OF_CMPLX+1] = sbI; + } } +} + +void CINTc2s_ket_spinor(double complex *gsp, FINT nbra, + double complex *gcart, FINT kappa, FINT l) +{ + FINT nf = _len_cart[l]; + FINT nf2 = nf * 2; + FINT nd = _len_spinor(kappa, l); + double *coeffR, *coeffI; + double *gspz = (double *)gsp; + if (kappa < 0) { + coeffR = g_c2s[l].cart2j_gt_lR; + coeffI = g_c2s[l].cart2j_gt_lI; + } else { + coeffR = g_c2s[l].cart2j_lt_lR; + coeffI = g_c2s[l].cart2j_lt_lI; + } + + FINT i, j, n; + double cR, cI, gR, gI; + + for (i = 0; i < nd; i++) { +#pragma GCC ivdep + for (j = 0; j < nbra; j++) { + gspz[(j+i*nbra)*OF_CMPLX ] = 0; + gspz[(j+i*nbra)*OF_CMPLX+1] = 0; + } + for (n = 0; n < nf2; n++) { + cR = coeffR[i*nf2+n]; + cI = coeffI[i*nf2+n]; +#pragma GCC ivdep + for (j = 0; j < nbra; j++) { + gR = creal(gcart[j+n*nbra]); + gI = cimag(gcart[j+n*nbra]); + gspz[(j+i*nbra)*OF_CMPLX ] += cR * gR - cI * gI; + gspz[(j+i*nbra)*OF_CMPLX+1] += cI * gR + cR * gI; + } + } + } +} + +void CINTc2s_iket_spinor(double complex *gsp, FINT nbra, + double complex *gcart, FINT kappa, FINT l) +{ + FINT nf = _len_cart[l]; + FINT nf2 = nf * 2; + FINT nd = _len_spinor(kappa, l); + double *coeffR, *coeffI; + double *gspz = (double *)gsp; + if (kappa < 0) { + coeffR = g_c2s[l].cart2j_gt_lR; + coeffI = g_c2s[l].cart2j_gt_lI; + } else { + coeffR = g_c2s[l].cart2j_lt_lR; + coeffI = g_c2s[l].cart2j_lt_lI; + } + + FINT i, j, n; + double cR, cI, gR, gI; + + for (i = 0; i < nd; i++) { +#pragma GCC ivdep + for (j = 0; j < nbra; j++) { + gspz[(j+i*nbra)*OF_CMPLX ] = 0; + gspz[(j+i*nbra)*OF_CMPLX+1] = 0; + } + for (n = 0; n < nf2; n++) { + cR = coeffR[i*nf2+n]; + cI = coeffI[i*nf2+n]; +#pragma GCC ivdep + for (j = 0; j < nbra; j++) { + gR = creal(gcart[j+n*nbra]); + gI = cimag(gcart[j+n*nbra]); + gspz[(j+i*nbra)*OF_CMPLX ] -= cI * gR + cR * gI; + gspz[(j+i*nbra)*OF_CMPLX+1] += cR * gR - cI * gI; + } + } + } +} + +void CINTc2s_bra_spinor(double complex *gsp, FINT nket, + double complex *gcart, FINT kappa, FINT l) +{ + FINT nf = _len_cart[l]; + FINT nf2 = nf * 2; + FINT nd = _len_spinor(kappa, l); + double *gspz = (double *)gsp; + double *coeffR, *coeffI; + if (kappa < 0) { + coeffR = g_c2s[l].cart2j_gt_lR; + coeffI = g_c2s[l].cart2j_gt_lI; + } else { + coeffR = g_c2s[l].cart2j_lt_lR; + coeffI = g_c2s[l].cart2j_lt_lI; + } + + FINT i, j, n; + double sR, sI, cR, cI, gR, gI; + + for (j = 0; j < nket; j++) { + for (i = 0; i < nd; i++) { + sR = 0; + sI = 0; +#pragma GCC ivdep + for (n = 0; n < nf2; n++) { + gR = creal(gcart[j*nf2+n]); + gI = cimag(gcart[j*nf2+n]); + cR = coeffR[i*nf2+n]; + cI = coeffI[i*nf2+n]; + sR += cR * gR + cI * gI; + sI += cR * gI - cI * gR; + } + gspz[(j*nd+i)*OF_CMPLX ] = sR; + gspz[(j*nd+i)*OF_CMPLX+1] = sI; + } } +} + +void CINTc2s_bra_spinor_si(double complex *gsp, FINT nket, + double complex *gcart, FINT kappa, FINT l) +{ + FINT nf = _len_cart[l]; + FINT nf2 = nf * 2; + FINT nd = _len_spinor(kappa, l); + double *gspz = (double *)gsp; + double complex *gcarta = gcart; + double complex *gcartb = gcarta + nf * nket; + double *coeffR, *coeffI; + if (kappa < 0) { + coeffR = g_c2s[l].cart2j_gt_lR; + coeffI = g_c2s[l].cart2j_gt_lI; + } else { + coeffR = g_c2s[l].cart2j_lt_lR; + coeffI = g_c2s[l].cart2j_lt_lI; + } + + FINT i, j, n; + double sR, sI, caR, caI, cbR, cbI, gaR, gaI, gbR, gbI; + + for (j = 0; j < nket; j++) { + for (i = 0; i < nd; i++) { + sR = 0; + sI = 0; +#pragma GCC ivdep + for (n = 0; n < nf; n++) { + caR = coeffR[i*nf*2 +n]; + caI = coeffI[i*nf*2 +n]; + cbR = coeffR[i*nf*2+nf+n]; + cbI = coeffI[i*nf*2+nf+n]; + gaR = creal(gcarta[j*nf+n]); + gaI = cimag(gcarta[j*nf+n]); + gbR = creal(gcartb[j*nf+n]); + gbI = cimag(gcartb[j*nf+n]); + sR += caR * gaR + caI * gaI + cbR * gbR + cbI * gbI; + sI += caR * gaI - caI * gaR + cbR * gbI - cbI * gbR; + } + gspz[(j*nd+i)*OF_CMPLX ] = sR; + gspz[(j*nd+i)*OF_CMPLX+1] = sI; + } } +} + +void CINTc2s_ket_spinor_sf1(double complex *gspa, double complex *gspb, double *gcart, + FINT lds, FINT ldc, FINT nctr, FINT kappa, FINT l) +{ + FINT nf = _len_cart[l]; + FINT nd = _len_spinor(kappa, l); + double *gspaz = (double *)gspa; + double *gspbz = (double *)gspb; + double *coeffR, *coeffI; + if (kappa < 0) { + coeffR = g_c2s[l].cart2j_gt_lR; + coeffI = g_c2s[l].cart2j_gt_lI; + } else { + coeffR = g_c2s[l].cart2j_lt_lR; + coeffI = g_c2s[l].cart2j_lt_lI; + } + + FINT i, j, k, n; + double caR, caI, cbR, cbI, v1; + + for (k = 0; k < nctr; k++) { + for (i = 0; i < nd; i++) { +#pragma GCC ivdep + for (j = 0; j < ldc; j++) { + gspaz[(j+i*lds)*OF_CMPLX ] = 0; + gspaz[(j+i*lds)*OF_CMPLX+1] = 0; + gspbz[(j+i*lds)*OF_CMPLX ] = 0; + gspbz[(j+i*lds)*OF_CMPLX+1] = 0; + } + for (n = 0; n < nf; n++) { + caR = coeffR[i*nf*2 +n]; + caI = coeffI[i*nf*2 +n]; + cbR = coeffR[i*nf*2+nf+n]; + cbI = coeffI[i*nf*2+nf+n]; +#pragma GCC ivdep + for (j = 0; j < ldc; j++) { + v1 = gcart[j+n*ldc]; + gspaz[(j+i*lds)*OF_CMPLX ] += caR * v1; + gspaz[(j+i*lds)*OF_CMPLX+1] += caI * v1; + gspbz[(j+i*lds)*OF_CMPLX ] += cbR * v1; + gspbz[(j+i*lds)*OF_CMPLX+1] += cbI * v1; + } + } + } + gspaz += nd * lds * OF_CMPLX; + gspbz += nd * lds * OF_CMPLX; + gcart += nf * ldc; + } +} + +void CINTc2s_iket_spinor_sf1(double complex *gspa, double complex *gspb, double *gcart, + FINT lds, FINT ldc, FINT nctr, FINT kappa, FINT l) +{ + FINT nf = _len_cart[l]; + FINT nd = _len_spinor(kappa, l); + double *gspaz = (double *)gspa; + double *gspbz = (double *)gspb; + double *coeffR, *coeffI; + if (kappa < 0) { + coeffR = g_c2s[l].cart2j_gt_lR; + coeffI = g_c2s[l].cart2j_gt_lI; + } else { + coeffR = g_c2s[l].cart2j_lt_lR; + coeffI = g_c2s[l].cart2j_lt_lI; + } + + FINT i, j, k, n; + double caR, caI, cbR, cbI, v1; + + for (k = 0; k < nctr; k++) { + for (i = 0; i < nd; i++) { +#pragma GCC ivdep + for (j = 0; j < ldc; j++) { + gspaz[(j+i*lds)*OF_CMPLX ] = 0; + gspaz[(j+i*lds)*OF_CMPLX+1] = 0; + gspbz[(j+i*lds)*OF_CMPLX ] = 0; + gspbz[(j+i*lds)*OF_CMPLX+1] = 0; + } + for (n = 0; n < nf; n++) { + caR = coeffR[i*nf*2 +n]; + caI = coeffI[i*nf*2 +n]; + cbR = coeffR[i*nf*2+nf+n]; + cbI = coeffI[i*nf*2+nf+n]; +#pragma GCC ivdep + for (j = 0; j < ldc; j++) { + v1 = gcart[j+n*ldc]; + gspaz[(j+i*lds)*OF_CMPLX ] -= caI * v1; + gspaz[(j+i*lds)*OF_CMPLX+1] += caR * v1; + gspbz[(j+i*lds)*OF_CMPLX ] -= cbI * v1; + gspbz[(j+i*lds)*OF_CMPLX+1] += cbR * v1; + } + } + } + gspaz += nd * lds * OF_CMPLX; + gspbz += nd * lds * OF_CMPLX; + gcart += nf * ldc; + } +} + +void CINTc2s_ket_spinor_si1(double complex *gspa, double complex *gspb, double *gcart, + FINT lds, FINT ldc, FINT nctr, FINT kappa, FINT l) +{ + FINT nf = _len_cart[l]; + FINT nd = _len_spinor(kappa, l); + FINT ngc = nf * ldc; + double *gc_x = gcart; + double *gc_y = gc_x + nctr*ngc; + double *gc_z = gc_y + nctr*ngc; + double *gc_1 = gc_z + nctr*ngc; + double *gspaz = (double *)gspa; + double *gspbz = (double *)gspb; + double *coeffR, *coeffI; + if (kappa < 0) { + coeffR = g_c2s[l].cart2j_gt_lR; + coeffI = g_c2s[l].cart2j_gt_lI; + } else { + coeffR = g_c2s[l].cart2j_lt_lR; + coeffI = g_c2s[l].cart2j_lt_lI; + } + + FINT i, j, k, n; + double caR, caI, cbR, cbI, v1, vx, vy, vz; + + for (k = 0; k < nctr; k++) { + for (i = 0; i < nd; i++) { +#pragma GCC ivdep + for (j = 0; j < ldc; j++) { + gspaz[(j+i*lds)*OF_CMPLX ] = 0; + gspaz[(j+i*lds)*OF_CMPLX+1] = 0; + gspbz[(j+i*lds)*OF_CMPLX ] = 0; + gspbz[(j+i*lds)*OF_CMPLX+1] = 0; + } + for (n = 0; n < nf; n++) { + caR = coeffR[i*nf*2 +n]; + caI = coeffI[i*nf*2 +n]; + cbR = coeffR[i*nf*2+nf+n]; + cbI = coeffI[i*nf*2+nf+n]; +#pragma GCC ivdep + for (j = 0; j < ldc; j++) { + v1 = gc_1[j+n*ldc]; + vx = gc_x[j+n*ldc]; + vy = gc_y[j+n*ldc]; + vz = gc_z[j+n*ldc]; + gspaz[(j+i*lds)*OF_CMPLX ] += caR * v1 - caI * vz + cbR * vy - cbI * vx; + gspaz[(j+i*lds)*OF_CMPLX+1] += caI * v1 + caR * vz + cbI * vy + cbR * vx; + gspbz[(j+i*lds)*OF_CMPLX ] += cbR * v1 + cbI * vz - caR * vy - caI * vx; + gspbz[(j+i*lds)*OF_CMPLX+1] += cbI * v1 - cbR * vz - caI * vy + caR * vx; + } + } + } + gspaz += nd * lds * OF_CMPLX; + gspbz += nd * lds * OF_CMPLX; + gc_x += ngc; + gc_y += ngc; + gc_z += ngc; + gc_1 += ngc; + } +} + +void CINTc2s_iket_spinor_si1(double complex *gspa, double complex *gspb, double *gcart, + FINT lds, FINT ldc, FINT nctr, FINT kappa, FINT l) +{ + FINT nf = _len_cart[l]; + FINT nd = _len_spinor(kappa, l); + FINT ngc = nf * ldc; + double *gc_x = gcart; + double *gc_y = gc_x + nctr*ngc; + double *gc_z = gc_y + nctr*ngc; + double *gc_1 = gc_z + nctr*ngc; + double *gspaz = (double *)gspa; + double *gspbz = (double *)gspb; + double *coeffR, *coeffI; + if (kappa < 0) { + coeffR = g_c2s[l].cart2j_gt_lR; + coeffI = g_c2s[l].cart2j_gt_lI; + } else { + coeffR = g_c2s[l].cart2j_lt_lR; + coeffI = g_c2s[l].cart2j_lt_lI; + } + + FINT i, j, k, n; + double caR, caI, cbR, cbI, v1, vx, vy, vz; + + for (k = 0; k < nctr; k++) { + for (i = 0; i < nd; i++) { +#pragma GCC ivdep + for (j = 0; j < ldc; j++) { + gspaz[(j+i*lds)*OF_CMPLX ] = 0; + gspaz[(j+i*lds)*OF_CMPLX+1] = 0; + gspbz[(j+i*lds)*OF_CMPLX ] = 0; + gspbz[(j+i*lds)*OF_CMPLX+1] = 0; + } + for (n = 0; n < nf; n++) { + caR = coeffR[i*nf*2 +n]; + caI = coeffI[i*nf*2 +n]; + cbR = coeffR[i*nf*2+nf+n]; + cbI = coeffI[i*nf*2+nf+n]; +#pragma GCC ivdep + for (j = 0; j < ldc; j++) { + v1 = gc_1[j+n*ldc]; + vx = gc_x[j+n*ldc]; + vy = gc_y[j+n*ldc]; + vz = gc_z[j+n*ldc]; + + gspaz[(j+i*lds)*OF_CMPLX ] -= caI * v1 + caR * vz + cbI * vy + cbR * vx; + gspaz[(j+i*lds)*OF_CMPLX+1] += caR * v1 - caI * vz + cbR * vy - cbI * vx; + gspbz[(j+i*lds)*OF_CMPLX ] -= cbI * v1 - cbR * vz - caI * vy + caR * vx; + gspbz[(j+i*lds)*OF_CMPLX+1] += cbR * v1 + cbI * vz - caR * vy - caI * vx; + } + } + } + gspaz += nd * lds * OF_CMPLX; + gspbz += nd * lds * OF_CMPLX; + gc_x += ngc; + gc_y += ngc; + gc_z += ngc; + gc_1 += ngc; + } +} + +double *CINTs2c_bra_sph(double *gsph, FINT nket, double *gcart, FINT l) +{ + FINT nf = (l+1)*(l+2)/2; + FINT nd = l * 2 + 1; + CINTdgemm_NN1(nf, nket, nd, g_c2s[l].cart2sph, gsph, gcart, nf); + return gcart; +} +double *CINTs2c_ket_sph(double *gsph, FINT nbra, double *gcart, FINT l) +{ + FINT nf = (l+1)*(l+2)/2; + FINT nd = l * 2 + 1; + CINTdgemm_NT(nbra, nf, nd, gsph, g_c2s[l].cart2sph, gcart); + return gcart; +} + +#include +#include +#include + +void CINTinit_int1e_grids_EnvVars(CINTEnvVars *envs, FINT *ng, FINT *shls, + FINT *atm, FINT natm, + FINT *bas, FINT nbas, double *env) +{ + CINTinit_int1e_EnvVars(envs, ng, shls, atm, natm, bas, nbas, env); + FINT ngrids = shls[3] - shls[2]; + double *grids = env + (size_t)env[PTR_GRIDS] + shls[2] * 3; + + envs->ngrids = ngrids; + envs->grids = grids; + envs->common_factor = 2 * M_PI + * CINTcommon_fac_sp(envs->i_l) * CINTcommon_fac_sp(envs->j_l); + + int rys_order = envs->nrys_roots; + int nroots = rys_order; + double omega = env[PTR_RANGE_OMEGA]; + if (omega < 0 && rys_order <= 3) { + nroots *= 2; + } + envs->rys_order = rys_order; + envs->nrys_roots = nroots; + + FINT dli, dlj; + FINT ibase = envs->li_ceil > envs->lj_ceil; + if (ibase) { + dli = envs->li_ceil + envs->lj_ceil + 1; + dlj = envs->lj_ceil + 1; + envs->rirj[0] = envs->ri[0] - envs->rj[0]; + envs->rirj[1] = envs->ri[1] - envs->rj[1]; + envs->rirj[2] = envs->ri[2] - envs->rj[2]; + } else { + dli = envs->li_ceil + 1; + dlj = envs->li_ceil + envs->lj_ceil + 1; + envs->rirj[0] = envs->rj[0] - envs->ri[0]; + envs->rirj[1] = envs->rj[1] - envs->ri[1]; + envs->rirj[2] = envs->rj[2] - envs->ri[2]; + } + envs->g_stride_i = GRID_BLKSIZE * nroots; + envs->g_stride_j = GRID_BLKSIZE * nroots * dli; + envs->g_size = GRID_BLKSIZE * nroots * dli * dlj; + envs->g_stride_k = envs->g_size; + envs->g_stride_l = envs->g_size; +} + +#define RGSQUARE(r, ig) (r[ig+GRID_BLKSIZE*0]*r[ig+GRID_BLKSIZE*0] + \ + r[ig+GRID_BLKSIZE*1]*r[ig+GRID_BLKSIZE*1] + \ + r[ig+GRID_BLKSIZE*2]*r[ig+GRID_BLKSIZE*2]) + +FINT CINTg0_1e_grids(double *g, double cutoff, + CINTEnvVars *envs, double *cache, double *gridsT) +{ + FINT ngrids = envs->ngrids; + FINT bgrids = MIN(ngrids - envs->grids_offset, GRID_BLKSIZE); + int nroots = envs->nrys_roots; + double *gx = g; + double *gy = g + envs->g_size; + double *gz = g + envs->g_size * 2; + double *w = gz; + double *rij = envs->rij; + double ubuf[MXRYSROOTS]; + double wbuf[MXRYSROOTS]; + double *u; + MALLOC_ALIGN8_INSTACK(u, GRID_BLKSIZE*nroots); + double *rijrg; + MALLOC_ALIGN8_INSTACK(rijrg, GRID_BLKSIZE*3); + double aij = envs->ai[0] + envs->aj[0]; + FINT n, i, j, ig; + double x, fac1; + + for (i = 0; i < nroots; i++) { + for (ig = 0; ig < bgrids; ig++) { + gx[ig+GRID_BLKSIZE*i] = 1; + gy[ig+GRID_BLKSIZE*i] = 1; + } + } +#pragma GCC ivdep + for (ig = 0; ig < bgrids; ig++) { + rijrg[ig+GRID_BLKSIZE*0] = gridsT[ig+GRID_BLKSIZE*0] - rij[0]; + rijrg[ig+GRID_BLKSIZE*1] = gridsT[ig+GRID_BLKSIZE*1] - rij[1]; + rijrg[ig+GRID_BLKSIZE*2] = gridsT[ig+GRID_BLKSIZE*2] - rij[2]; + } + + double omega = envs->env[PTR_RANGE_OMEGA]; + double zeta = envs->env[PTR_RINV_ZETA]; + double omega2, theta, sqrt_theta, a0, tau2; + + assert(zeta >= 0); + if (omega == 0. && zeta == 0.) { + fac1 = envs->fac[0] / aij; + for (ig = 0; ig < bgrids; ig++) { + x = aij * RGSQUARE(rijrg, ig); + CINTrys_roots(nroots, x, ubuf, wbuf); + for (i = 0; i < nroots; i++) { + + u[ig+GRID_BLKSIZE*i] = ubuf[i] / (ubuf[i] + 1); + w[ig+GRID_BLKSIZE*i] = wbuf[i] * fac1; + } + } + } else if (omega < 0.) { + a0 = aij; + fac1 = envs->fac[0] / aij; + if (zeta == 0.) { + tau2 = 1.; + omega2 = omega * omega; + theta = omega2 / (omega2 + aij); + } else { + tau2 = zeta / (zeta + aij); + a0 *= tau2; + fac1 *= sqrt(tau2); + omega2 = omega * omega; + theta = omega2 / (omega2 + a0); + } + sqrt_theta = sqrt(theta); + + + + double temp_cutoff = MIN(cutoff, EXPCUTOFF_SR); + int rorder = envs->rys_order; + double tau_theta, fac_theta; + for (ig = 0; ig < bgrids; ig++) { + x = a0 * RGSQUARE(rijrg, ig); + if (theta * x > temp_cutoff) { + + for (i = 0; i < nroots; i++) { + u[ig+GRID_BLKSIZE*i] = 0; + w[ig+GRID_BLKSIZE*i] = 0; + } + } else if (rorder == nroots) { + CINTsr_rys_roots(nroots, x, sqrt_theta, ubuf, wbuf); + for (i = 0; i < nroots; i++) { + u[ig+GRID_BLKSIZE*i] = ubuf[i] / (ubuf[i] + 1) * tau2; + w[ig+GRID_BLKSIZE*i] = wbuf[i] * fac1; + } + } else { + tau_theta = tau2 * theta; + fac_theta = fac1 * -sqrt_theta; + CINTrys_roots(rorder, x, ubuf, wbuf); + CINTrys_roots(rorder, theta*x, ubuf+rorder, wbuf+rorder); + for (i = 0; i < rorder; i++) { + u[ig+GRID_BLKSIZE*i] = ubuf[i] / (ubuf[i] + 1) * tau2; + w[ig+GRID_BLKSIZE*i] = wbuf[i] * fac1; + u[ig+GRID_BLKSIZE*(i+rorder)] = ubuf[i] / (ubuf[i] + 1) * tau_theta; + w[ig+GRID_BLKSIZE*(i+rorder)] = wbuf[i] * fac_theta; + } + } + } + } else { + + + a0 = aij; + fac1 = envs->fac[0] / aij; + if (zeta == 0.) { + omega2 = omega * omega; + theta = omega2 / (omega2 + aij); + a0 *= theta; + fac1 *= sqrt(theta); + } else if (omega == 0.) { + theta = zeta / (zeta + aij); + a0 *= theta; + fac1 *= sqrt(theta); + } else { + omega2 = omega * omega; + theta = omega2*zeta / (omega2*zeta + (zeta+omega2)*aij); + a0 *= theta; + fac1 *= sqrt(theta); + } + for (ig = 0; ig < bgrids; ig++) { + x = a0 * RGSQUARE(rijrg, ig); + CINTrys_roots(nroots, x, ubuf, wbuf); + for (i = 0; i < nroots; i++) { + + u[ig+GRID_BLKSIZE*i] = ubuf[i] / (ubuf[i] + 1) * theta; + w[ig+GRID_BLKSIZE*i] = wbuf[i] * fac1; + } + } + } + FINT nmax = envs->li_ceil + envs->lj_ceil; + if (nmax == 0) { + return 1; + } + + double *rirj = envs->rirj; + FINT lj, di, dj; + double *rx; + if (envs->li_ceil > envs->lj_ceil) { + + lj = envs->lj_ceil; + di = envs->g_stride_i; + dj = envs->g_stride_j; + rx = envs->ri; + } else { + + lj = envs->li_ceil; + di = envs->g_stride_j; + dj = envs->g_stride_i; + rx = envs->rj; + } + double rijrx[3]; + rijrx[0] = rij[0] - rx[0]; + rijrx[1] = rij[1] - rx[1]; + rijrx[2] = rij[2] - rx[2]; + + double *p0x, *p0y, *p0z; + double *p1x, *p1y, *p1z; + double *p2x, *p2y, *p2z; + double *t2; + MALLOC_ALIGN8_INSTACK(t2, GRID_BLKSIZE*4); + double *rirgx = t2 + GRID_BLKSIZE; + double *rirgy = rirgx + GRID_BLKSIZE; + double *rirgz = rirgy + GRID_BLKSIZE; + double aij2 = 0.5 / aij; + double tx, ty, tz; + + for (n = 0; n < nroots; n++) { + p0x = gx + GRID_BLKSIZE*n; + p0y = gy + GRID_BLKSIZE*n; + p0z = gz + GRID_BLKSIZE*n; + p1x = p0x + di; + p1y = p0y + di; + p1z = p0z + di; +#pragma GCC ivdep + for (ig = 0; ig < bgrids; ig++) { + rirgx[ig] = rijrx[0] + u[ig+GRID_BLKSIZE*n] * rijrg[ig+GRID_BLKSIZE*0]; + rirgy[ig] = rijrx[1] + u[ig+GRID_BLKSIZE*n] * rijrg[ig+GRID_BLKSIZE*1]; + rirgz[ig] = rijrx[2] + u[ig+GRID_BLKSIZE*n] * rijrg[ig+GRID_BLKSIZE*2]; + p1x[ig] = rirgx[ig] * p0x[ig]; + p1y[ig] = rirgy[ig] * p0y[ig]; + p1z[ig] = rirgz[ig] * p0z[ig]; + } + if (nmax > 0) { + for (ig = 0; ig < bgrids; ig++) { + t2[ig] = aij2 * (1 - u[ig+GRID_BLKSIZE*n]); + } + } + for (i = 1; i < nmax; i++) { + p0x = gx + GRID_BLKSIZE*n + i * di; + p0y = gy + GRID_BLKSIZE*n + i * di; + p0z = gz + GRID_BLKSIZE*n + i * di; + p1x = p0x + di; + p1y = p0y + di; + p1z = p0z + di; + p2x = p0x - di; + p2y = p0y - di; + p2z = p0z - di; +#pragma GCC ivdep + for (ig = 0; ig < bgrids; ig++) { + p1x[ig] = i * t2[ig] * p2x[ig] + rirgx[ig] * p0x[ig]; + p1y[ig] = i * t2[ig] * p2y[ig] + rirgy[ig] * p0y[ig]; + p1z[ig] = i * t2[ig] * p2z[ig] + rirgz[ig] * p0z[ig]; + } + } + } + + for (j = 1; j <= lj; j++) { + for (i = 0; i <= nmax - j; i++) { + p0x = gx + j * dj + i * di; + p0y = gy + j * dj + i * di; + p0z = gz + j * dj + i * di; + p1x = p0x - dj; + p1y = p0y - dj; + p1z = p0z - dj; + p2x = p1x + di; + p2y = p1y + di; + p2z = p1z + di; + + for (n = 0; n < nroots; n++) { +#pragma GCC ivdep + for (ig = 0; ig < bgrids; ig++) { + p0x[ig+GRID_BLKSIZE*n] = p2x[ig+GRID_BLKSIZE*n] + rirj[0] * p1x[ig+GRID_BLKSIZE*n]; + p0y[ig+GRID_BLKSIZE*n] = p2y[ig+GRID_BLKSIZE*n] + rirj[1] * p1y[ig+GRID_BLKSIZE*n]; + p0z[ig+GRID_BLKSIZE*n] = p2z[ig+GRID_BLKSIZE*n] + rirj[2] * p1z[ig+GRID_BLKSIZE*n]; + } } + } } + return 1; +} + +void CINTgout1e_grids(double *gout, double *g, FINT *idx, + CINTEnvVars *envs, FINT gout_empty) +{ + FINT ngrids = envs->ngrids; + FINT bgrids = MIN(ngrids - envs->grids_offset, GRID_BLKSIZE); + FINT nroots = envs->nrys_roots; + FINT nf = envs->nf; + FINT i, n, ig; + double *gx, *gy, *gz; + double s[GRID_BLKSIZE]; + + if (gout_empty) { + for (n = 0; n < nf; n++, idx+=3) { + gx = g + idx[0]; + gy = g + idx[1]; + gz = g + idx[2]; + for (ig = 0; ig < bgrids; ig++) { + s[ig] = 0; + } + for (i = 0; i < nroots; i++) { + for (ig = 0; ig < bgrids; ig++) { + s[ig] += gx[ig+GRID_BLKSIZE*i] * gy[ig+GRID_BLKSIZE*i] * gz[ig+GRID_BLKSIZE*i]; + } + } + for (ig = 0; ig < bgrids; ig++) { + gout[ig+bgrids*n] = s[ig]; + } + } + } else { + for (n = 0; n < nf; n++, idx+=3) { + gx = g + idx[0]; + gy = g + idx[1]; + gz = g + idx[2]; + for (ig = 0; ig < bgrids; ig++) { + s[ig] = 0; + } + for (i = 0; i < nroots; i++) { + for (ig = 0; ig < bgrids; ig++) { + s[ig] += gx[ig+GRID_BLKSIZE*i] * gy[ig+GRID_BLKSIZE*i] * gz[ig+GRID_BLKSIZE*i]; + } + } + for (ig = 0; ig < bgrids; ig++) { + gout[ig+bgrids*n] += s[ig]; + } + } + } +} + +void CINTnabla1i_grids(double *f, double *g, + FINT li, FINT lj, CINTEnvVars *envs) +{ + FINT ngrids = envs->ngrids; + FINT bgrids = MIN(ngrids - envs->grids_offset, GRID_BLKSIZE); + FINT nroots = envs->nrys_roots; + const FINT di = envs->g_stride_i; + const FINT dj = envs->g_stride_j; + const double ai2 = -2 * envs->ai[0]; + FINT i, j, n, ig, ptr; + const double *gx = g; + const double *gy = g + envs->g_size; + const double *gz = g + envs->g_size * 2; + double *fx = f; + double *fy = f + envs->g_size; + double *fz = f + envs->g_size * 2; + + for (j = 0; j <= lj; j++) { + + for (n = 0; n < nroots; n++) { + ptr = dj * j + n * GRID_BLKSIZE; +#pragma GCC ivdep + for (ig = ptr; ig < ptr+bgrids; ig++) { + fx[ig] = ai2 * gx[ig+di]; + fy[ig] = ai2 * gy[ig+di]; + fz[ig] = ai2 * gz[ig+di]; + } + } + + for (i = 1; i <= li; i++) { + for (n = 0; n < nroots; n++) { + ptr = dj * j + di * i + n * GRID_BLKSIZE; +#pragma GCC ivdep + for (ig = ptr; ig < ptr+bgrids; ig++) { + fx[ig] = i * gx[ig-di] + ai2 * gx[ig+di]; + fy[ig] = i * gy[ig-di] + ai2 * gy[ig+di]; + fz[ig] = i * gz[ig-di] + ai2 * gz[ig+di]; + } + } } + } +} + +void CINTnabla1j_grids(double *f, double *g, + FINT li, FINT lj, CINTEnvVars *envs) +{ + FINT ngrids = envs->ngrids; + FINT bgrids = MIN(ngrids - envs->grids_offset, GRID_BLKSIZE); + FINT nroots = envs->nrys_roots; + const FINT di = envs->g_stride_i; + const FINT dj = envs->g_stride_j; + const double aj2 = -2 * envs->aj[0]; + FINT i, j, n, ig, ptr; + const double *gx = g; + const double *gy = g + envs->g_size; + const double *gz = g + envs->g_size * 2; + double *fx = f; + double *fy = f + envs->g_size; + double *fz = f + envs->g_size * 2; + + + for (i = 0; i <= li; i++) { + for (n = 0; n < nroots; n++) { + ptr = di * i + n * GRID_BLKSIZE; +#pragma GCC ivdep + for (ig = ptr; ig < ptr+bgrids; ig++) { + fx[ig] = aj2 * gx[ig+dj]; + fy[ig] = aj2 * gy[ig+dj]; + fz[ig] = aj2 * gz[ig+dj]; + } + } } + + for (j = 1; j <= lj; j++) { + for (i = 0; i <= li; i++) { + for (n = 0; n < nroots; n++) { + ptr = dj * j + di * i + n * GRID_BLKSIZE; +#pragma GCC ivdep + for (ig = ptr; ig < ptr+bgrids; ig++) { + fx[ig] = j * gx[ig-dj] + aj2 * gx[ig+dj]; + fy[ig] = j * gy[ig-dj] + aj2 * gy[ig+dj]; + fz[ig] = j * gz[ig-dj] + aj2 * gz[ig+dj]; + } + } } } +} + +void CINTx1i_grids(double *f, double *g, double *ri, + FINT li, FINT lj, CINTEnvVars *envs) +{ + FINT ngrids = envs->ngrids; + FINT bgrids = MIN(ngrids - envs->grids_offset, GRID_BLKSIZE); + FINT nroots = envs->nrys_roots; + FINT i, j, n, ig, ptr; + const FINT di = envs->g_stride_i; + const FINT dj = envs->g_stride_j; + const double *gx = g; + const double *gy = g + envs->g_size; + const double *gz = g + envs->g_size * 2; + double *fx = f; + double *fy = f + envs->g_size; + double *fz = f + envs->g_size * 2; + + for (j = 0; j <= lj; j++) { + for (i = 0; i <= li; i++) { + for (n = 0; n < nroots; n++) { + ptr = dj * j + di * i + n * GRID_BLKSIZE; +#pragma GCC ivdep + for (ig = ptr; ig < ptr+bgrids; ig++) { + fx[ig] = gx[ig+di] + ri[0] * gx[ig]; + fy[ig] = gy[ig+di] + ri[1] * gy[ig]; + fz[ig] = gz[ig+di] + ri[2] * gz[ig]; + } + } } } +} + +void CINTx1j_grids(double *f, double *g, double *rj, + FINT li, FINT lj, CINTEnvVars *envs) +{ + FINT ngrids = envs->ngrids; + FINT bgrids = MIN(ngrids - envs->grids_offset, GRID_BLKSIZE); + FINT nroots = envs->nrys_roots; + FINT i, j, n, ig, ptr; + const FINT di = envs->g_stride_i; + const FINT dj = envs->g_stride_j; + const double *gx = g; + const double *gy = g + envs->g_size; + const double *gz = g + envs->g_size * 2; + double *fx = f; + double *fy = f + envs->g_size; + double *fz = f + envs->g_size * 2; + + for (j = 0; j <= lj; j++) { + for (i = 0; i <= li; i++) { + for (n = 0; n < nroots; n++) { + ptr = dj * j + di * i + n * GRID_BLKSIZE; +#pragma GCC ivdep + for (ig = ptr; ig < ptr+bgrids; ig++) { + fx[ig] = gx[ig+dj] + rj[0] * gx[ig]; + fy[ig] = gy[ig+dj] + rj[1] * gy[ig]; + fz[ig] = gz[ig+dj] + rj[2] * gz[ig]; + } + } } } +} + +#include +#include +#include +#include + +#define DEF_GXYZ(type, G, GX, GY, GZ) \ + type *GX = G; \ + type *GY = G + envs->g_size; \ + type *GZ = G + envs->g_size * 2 + +void CINTinit_int2e_EnvVars(CINTEnvVars *envs, FINT *ng, FINT *shls, + FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) +{ + envs->natm = natm; + envs->nbas = nbas; + envs->atm = atm; + envs->bas = bas; + envs->env = env; + envs->shls = shls; + + const FINT i_sh = shls[0]; + const FINT j_sh = shls[1]; + const FINT k_sh = shls[2]; + const FINT l_sh = shls[3]; + envs->i_l = bas(ANG_OF, i_sh); + envs->j_l = bas(ANG_OF, j_sh); + envs->k_l = bas(ANG_OF, k_sh); + envs->l_l = bas(ANG_OF, l_sh); + envs->x_ctr[0] = bas(NCTR_OF, i_sh); + envs->x_ctr[1] = bas(NCTR_OF, j_sh); + envs->x_ctr[2] = bas(NCTR_OF, k_sh); + envs->x_ctr[3] = bas(NCTR_OF, l_sh); + envs->nfi = (envs->i_l+1)*(envs->i_l+2)/2; + envs->nfj = (envs->j_l+1)*(envs->j_l+2)/2; + envs->nfk = (envs->k_l+1)*(envs->k_l+2)/2; + envs->nfl = (envs->l_l+1)*(envs->l_l+2)/2; + envs->nf = envs->nfi * envs->nfk * envs->nfl * envs->nfj; + + envs->ri = env + atm(PTR_COORD, bas(ATOM_OF, i_sh)); + envs->rj = env + atm(PTR_COORD, bas(ATOM_OF, j_sh)); + envs->rk = env + atm(PTR_COORD, bas(ATOM_OF, k_sh)); + envs->rl = env + atm(PTR_COORD, bas(ATOM_OF, l_sh)); + + envs->common_factor = (M_PI*M_PI*M_PI)*2/SQRTPI + * CINTcommon_fac_sp(envs->i_l) * CINTcommon_fac_sp(envs->j_l) + * CINTcommon_fac_sp(envs->k_l) * CINTcommon_fac_sp(envs->l_l); + if (env[PTR_EXPCUTOFF] == 0) { + envs->expcutoff = EXPCUTOFF; + } else { + + envs->expcutoff = MAX(MIN_EXPCUTOFF, env[PTR_EXPCUTOFF]) + 1; + } + + envs->gbits = ng[GSHIFT]; + envs->ncomp_e1 = ng[POS_E1]; + envs->ncomp_e2 = ng[POS_E2]; + envs->ncomp_tensor = ng[TENSOR]; + + envs->li_ceil = envs->i_l + ng[IINC]; + envs->lj_ceil = envs->j_l + ng[JINC]; + envs->lk_ceil = envs->k_l + ng[KINC]; + envs->ll_ceil = envs->l_l + ng[LINC]; + int rys_order =(envs->li_ceil + envs->lj_ceil + + envs->lk_ceil + envs->ll_ceil)/2 + 1; + int nrys_roots = rys_order; + double omega = env[PTR_RANGE_OMEGA]; + if (omega < 0 && rys_order <= 3) { + nrys_roots *= 2; + } + envs->rys_order = rys_order; + envs->nrys_roots = nrys_roots; + + assert(i_sh < SHLS_MAX); + assert(j_sh < SHLS_MAX); + assert(k_sh < SHLS_MAX); + assert(l_sh < SHLS_MAX); + assert(envs->i_l < ANG_MAX); + assert(envs->j_l < ANG_MAX); + assert(envs->k_l < ANG_MAX); + assert(envs->l_l < ANG_MAX); + assert(bas(ATOM_OF,i_sh) >= 0); + assert(bas(ATOM_OF,j_sh) >= 0); + assert(bas(ATOM_OF,k_sh) >= 0); + assert(bas(ATOM_OF,l_sh) >= 0); + assert(bas(ATOM_OF,i_sh) < natm); + assert(bas(ATOM_OF,j_sh) < natm); + assert(bas(ATOM_OF,k_sh) < natm); + assert(bas(ATOM_OF,l_sh) < natm); + assert(rys_order < MXRYSROOTS); + + FINT dli, dlj, dlk, dll; + FINT ibase = envs->li_ceil > envs->lj_ceil; + FINT kbase = envs->lk_ceil > envs->ll_ceil; + if (kbase) { + dlk = envs->lk_ceil + envs->ll_ceil + 1; + dll = envs->ll_ceil + 1; + } else { + dlk = envs->lk_ceil + 1; + dll = envs->lk_ceil + envs->ll_ceil + 1; + } + + if (ibase) { + dli = envs->li_ceil + envs->lj_ceil + 1; + dlj = envs->lj_ceil + 1; + } else { + dli = envs->li_ceil + 1; + dlj = envs->li_ceil + envs->lj_ceil + 1; + } + envs->g_stride_i = nrys_roots; + envs->g_stride_k = nrys_roots * dli; + envs->g_stride_l = nrys_roots * dli * dlk; + envs->g_stride_j = nrys_roots * dli * dlk * dll; + envs->g_size = nrys_roots * dli * dlk * dll * dlj; + + if (kbase) { + envs->g2d_klmax = envs->g_stride_k; + envs->rx_in_rklrx = envs->rk; + envs->rkrl[0] = envs->rk[0] - envs->rl[0]; + envs->rkrl[1] = envs->rk[1] - envs->rl[1]; + envs->rkrl[2] = envs->rk[2] - envs->rl[2]; + } else { + envs->g2d_klmax = envs->g_stride_l; + envs->rx_in_rklrx = envs->rl; + envs->rkrl[0] = envs->rl[0] - envs->rk[0]; + envs->rkrl[1] = envs->rl[1] - envs->rk[1]; + envs->rkrl[2] = envs->rl[2] - envs->rk[2]; + } + + if (ibase) { + envs->g2d_ijmax = envs->g_stride_i; + envs->rx_in_rijrx = envs->ri; + envs->rirj[0] = envs->ri[0] - envs->rj[0]; + envs->rirj[1] = envs->ri[1] - envs->rj[1]; + envs->rirj[2] = envs->ri[2] - envs->rj[2]; + } else { + envs->g2d_ijmax = envs->g_stride_j; + envs->rx_in_rijrx = envs->rj; + envs->rirj[0] = envs->rj[0] - envs->ri[0]; + envs->rirj[1] = envs->rj[1] - envs->ri[1]; + envs->rirj[2] = envs->rj[2] - envs->ri[2]; + } + + if (rys_order <= 2) { + envs->f_g0_2d4d = &CINTg0_2e_2d4d_unrolled; + if (rys_order != nrys_roots) { + envs->f_g0_2d4d = &CINTsrg0_2e_2d4d_unrolled; + } + } else if (kbase) { + if (ibase) { + envs->f_g0_2d4d = &CINTg0_2e_ik2d4d; + } else { + envs->f_g0_2d4d = &CINTg0_2e_kj2d4d; + } + } else { + if (ibase) { + envs->f_g0_2d4d = &CINTg0_2e_il2d4d; + } else { + envs->f_g0_2d4d = &CINTg0_2e_lj2d4d; + } + } + envs->f_g0_2e = &CINTg0_2e; +} + +void CINTg2e_index_xyz(FINT *idx, const CINTEnvVars *envs) +{ + const FINT i_l = envs->i_l; + const FINT j_l = envs->j_l; + const FINT k_l = envs->k_l; + const FINT l_l = envs->l_l; + const FINT nfi = envs->nfi; + const FINT nfj = envs->nfj; + const FINT nfk = envs->nfk; + const FINT nfl = envs->nfl; + const FINT di = envs->g_stride_i; + const FINT dk = envs->g_stride_k; + const FINT dl = envs->g_stride_l; + const FINT dj = envs->g_stride_j; + FINT i, j, k, l, n; + FINT ofx, ofkx, oflx; + FINT ofy, ofky, ofly; + FINT ofz, ofkz, oflz; + FINT i_nx[CART_MAX], i_ny[CART_MAX], i_nz[CART_MAX]; + FINT j_nx[CART_MAX], j_ny[CART_MAX], j_nz[CART_MAX]; + FINT k_nx[CART_MAX], k_ny[CART_MAX], k_nz[CART_MAX]; + FINT l_nx[CART_MAX], l_ny[CART_MAX], l_nz[CART_MAX]; + + CINTcart_comp(i_nx, i_ny, i_nz, i_l); + CINTcart_comp(j_nx, j_ny, j_nz, j_l); + CINTcart_comp(k_nx, k_ny, k_nz, k_l); + CINTcart_comp(l_nx, l_ny, l_nz, l_l); + + ofx = 0; + ofy = envs->g_size; + ofz = envs->g_size * 2; + n = 0; + for (j = 0; j < nfj; j++) { + for (l = 0; l < nfl; l++) { + oflx = ofx + dj * j_nx[j] + dl * l_nx[l]; + ofly = ofy + dj * j_ny[j] + dl * l_ny[l]; + oflz = ofz + dj * j_nz[j] + dl * l_nz[l]; + for (k = 0; k < nfk; k++) { + ofkx = oflx + dk * k_nx[k]; + ofky = ofly + dk * k_ny[k]; + ofkz = oflz + dk * k_nz[k]; + switch (i_l) { + case 0: + idx[n+0] = ofkx; + idx[n+1] = ofky; + idx[n+2] = ofkz; + n += 3; + break; + case 1: + idx[n+0] = ofkx + di; + idx[n+1] = ofky; + idx[n+2] = ofkz; + idx[n+3] = ofkx; + idx[n+4] = ofky + di; + idx[n+5] = ofkz; + idx[n+6] = ofkx; + idx[n+7] = ofky; + idx[n+8] = ofkz + di; + n += 9; + break; + case 2: + idx[n+0 ] = ofkx + di*2; + idx[n+1 ] = ofky; + idx[n+2 ] = ofkz; + idx[n+3 ] = ofkx + di; + idx[n+4 ] = ofky + di; + idx[n+5 ] = ofkz; + idx[n+6 ] = ofkx + di; + idx[n+7 ] = ofky; + idx[n+8 ] = ofkz + di; + idx[n+9 ] = ofkx; + idx[n+10] = ofky + di*2; + idx[n+11] = ofkz; + idx[n+12] = ofkx; + idx[n+13] = ofky + di; + idx[n+14] = ofkz + di; + idx[n+15] = ofkx; + idx[n+16] = ofky; + idx[n+17] = ofkz + di*2; + n += 18; + break; + default: + for (i = 0; i < nfi; i++) { + idx[n+0] = ofkx + di * i_nx[i]; + idx[n+1] = ofky + di * i_ny[i]; + idx[n+2] = ofkz + di * i_nz[i]; + n += 3; + } + } + } + } + } +} + +void CINTg0_2e_2d(double *g, Rys2eT *bc, CINTEnvVars *envs) +{ + const FINT nroots = envs->nrys_roots; + const FINT nmax = envs->li_ceil + envs->lj_ceil; + const FINT mmax = envs->lk_ceil + envs->ll_ceil; + const FINT dm = envs->g2d_klmax; + const FINT dn = envs->g2d_ijmax; + FINT i, j, m, n, off; + DEF_GXYZ(double, g, gx, gy, gz); + double *p0x, *p0y, *p0z; + double *p1x, *p1y, *p1z; + double nb1, mb0; + + for (i = 0; i < nroots; i++) { + gx[i] = 1; + gy[i] = 1; + + } + + double s0x, s1x, s2x, t0x, t1x; + double s0y, s1y, s2y, t0y, t1y; + double s0z, s1z, s2z, t0z, t1z; + double c00x, c00y, c00z, c0px, c0py, c0pz, b10, b01, b00; + for (i = 0; i < nroots; i++) { + c00x = bc->c00x[i]; + c00y = bc->c00y[i]; + c00z = bc->c00z[i]; + c0px = bc->c0px[i]; + c0py = bc->c0py[i]; + c0pz = bc->c0pz[i]; + b10 = bc->b10[i]; + b01 = bc->b01[i]; + b00 = bc->b00[i]; + if (nmax > 0) { + + + + s0x = gx[i]; + s0y = gy[i]; + s0z = gz[i]; + s1x = c00x * s0x; + s1y = c00y * s0y; + s1z = c00z * s0z; + gx[i+dn] = s1x; + gy[i+dn] = s1y; + gz[i+dn] = s1z; + for (n = 1; n < nmax; ++n) { + s2x = c00x * s1x + n * b10 * s0x; + s2y = c00y * s1y + n * b10 * s0y; + s2z = c00z * s1z + n * b10 * s0z; + gx[i+(n+1)*dn] = s2x; + gy[i+(n+1)*dn] = s2y; + gz[i+(n+1)*dn] = s2z; + s0x = s1x; + s0y = s1y; + s0z = s1z; + s1x = s2x; + s1y = s2y; + s1z = s2z; + } + } + + if (mmax > 0) { + + + + s0x = gx[i]; + s0y = gy[i]; + s0z = gz[i]; + s1x = c0px * s0x; + s1y = c0py * s0y; + s1z = c0pz * s0z; + gx[i+dm] = s1x; + gy[i+dm] = s1y; + gz[i+dm] = s1z; + for (m = 1; m < mmax; ++m) { + s2x = c0px * s1x + m * b01 * s0x; + s2y = c0py * s1y + m * b01 * s0y; + s2z = c0pz * s1z + m * b01 * s0z; + gx[i+(m+1)*dm] = s2x; + gy[i+(m+1)*dm] = s2y; + gz[i+(m+1)*dm] = s2z; + s0x = s1x; + s0y = s1y; + s0z = s1z; + s1x = s2x; + s1y = s2y; + s1z = s2z; + } + + if (nmax > 0) { + + + + + s0x = gx[i+dn]; + s0y = gy[i+dn]; + s0z = gz[i+dn]; + s1x = c0px * s0x + b00 * gx[i]; + s1y = c0py * s0y + b00 * gy[i]; + s1z = c0pz * s0z + b00 * gz[i]; + gx[i+dn+dm] = s1x; + gy[i+dn+dm] = s1y; + gz[i+dn+dm] = s1z; + for (m = 1; m < mmax; ++m) { + s2x = c0px*s1x + m*b01*s0x + b00*gx[i+m*dm]; + s2y = c0py*s1y + m*b01*s0y + b00*gy[i+m*dm]; + s2z = c0pz*s1z + m*b01*s0z + b00*gz[i+m*dm]; + gx[i+dn+(m+1)*dm] = s2x; + gy[i+dn+(m+1)*dm] = s2y; + gz[i+dn+(m+1)*dm] = s2z; + s0x = s1x; + s0y = s1y; + s0z = s1z; + s1x = s2x; + s1y = s2y; + s1z = s2z; + } + } + } + + + + + for (m = 1; m <= mmax; ++m) { + off = m * dm; + j = off + i; + s0x = gx[j]; + s0y = gy[j]; + s0z = gz[j]; + s1x = gx[j + dn]; + s1y = gy[j + dn]; + s1z = gz[j + dn]; + for (n = 1; n < nmax; ++n) { + s2x = c00x*s1x + n*b10*s0x + m*b00*gx[j+n*dn-dm]; + s2y = c00y*s1y + n*b10*s0y + m*b00*gy[j+n*dn-dm]; + s2z = c00z*s1z + n*b10*s0z + m*b00*gz[j+n*dn-dm]; + gx[j+(n+1)*dn] = s2x; + gy[j+(n+1)*dn] = s2y; + gz[j+(n+1)*dn] = s2z; + s0x = s1x; + s0y = s1y; + s0z = s1z; + s1x = s2x; + s1y = s2y; + s1z = s2z; + } + } + } +} + + +void CINTg0_lj2d_4d(double *restrict g, CINTEnvVars *envs) +{ + FINT li = envs->li_ceil; + FINT lk = envs->lk_ceil; + if (li == 0 && lk == 0) { + return; + } + FINT nmax = envs->li_ceil + envs->lj_ceil; + FINT mmax = envs->lk_ceil + envs->ll_ceil; + + FINT lj = envs->lj_ceil; + FINT nroots = envs->nrys_roots; + FINT i, j, k, l, ptr, n; + FINT di = envs->g_stride_i; + FINT dk = envs->g_stride_k; + FINT dl = envs->g_stride_l; + FINT dj = envs->g_stride_j; + double *rirj = envs->rirj; + double *rkrl = envs->rkrl; + DEF_GXYZ(double, g, gx, gy, gz); + double *p1x, *p1y, *p1z, *p2x, *p2y, *p2z; + double rx, ry, rz; + + + rx = rirj[0]; + ry = rirj[1]; + rz = rirj[2]; + p1x = gx - di; + p1y = gy - di; + p1z = gz - di; + p2x = gx - di + dj; + p2y = gy - di + dj; + p2z = gz - di + dj; + for (i = 1; i <= li; i++) { + for (j = 0; j <= nmax-i; j++) { + for (l = 0; l <= mmax; l++) { + ptr = j*dj + l*dl + i*di; + for (n = ptr; n < ptr+nroots; n++) { + gx[n] = rx * p1x[n] + p2x[n]; + gy[n] = ry * p1y[n] + p2y[n]; + gz[n] = rz * p1z[n] + p2z[n]; + } + } } } + + + rx = rkrl[0]; + ry = rkrl[1]; + rz = rkrl[2]; + p1x = gx - dk; + p1y = gy - dk; + p1z = gz - dk; + p2x = gx - dk + dl; + p2y = gy - dk + dl; + p2z = gz - dk + dl; + for (j = 0; j <= lj; j++) { + for (k = 1; k <= lk; k++) { + for (l = 0; l <= mmax-k; l++) { + ptr = j*dj + l*dl + k*dk; + for (n = ptr; n < ptr+dk; n++) { + gx[n] = rx * p1x[n] + p2x[n]; + gy[n] = ry * p1y[n] + p2y[n]; + gz[n] = rz * p1z[n] + p2z[n]; + } + } } } +} + +void CINTg0_kj2d_4d(double *restrict g, CINTEnvVars *envs) +{ + FINT li = envs->li_ceil; + FINT ll = envs->ll_ceil; + if (li == 0 && ll == 0) { + return; + } + FINT nmax = envs->li_ceil + envs->lj_ceil; + FINT mmax = envs->lk_ceil + envs->ll_ceil; + + FINT lj = envs->lj_ceil; + FINT nroots = envs->nrys_roots; + FINT i, j, k, l, ptr, n; + FINT di = envs->g_stride_i; + FINT dk = envs->g_stride_k; + FINT dl = envs->g_stride_l; + FINT dj = envs->g_stride_j; + double *rirj = envs->rirj; + double *rkrl = envs->rkrl; + DEF_GXYZ(double, g, gx, gy, gz); + double *p1x, *p1y, *p1z, *p2x, *p2y, *p2z; + double rx, ry, rz; + + + rx = rirj[0]; + ry = rirj[1]; + rz = rirj[2]; + p1x = gx - di; + p1y = gy - di; + p1z = gz - di; + p2x = gx - di + dj; + p2y = gy - di + dj; + p2z = gz - di + dj; + for (i = 1; i <= li; i++) { + for (j = 0; j <= nmax-i; j++) { + for (k = 0; k <= mmax; k++) { + ptr = j*dj + k*dk + i*di; + for (n = ptr; n < ptr+nroots; n++) { + gx[n] = rx * p1x[n] + p2x[n]; + gy[n] = ry * p1y[n] + p2y[n]; + gz[n] = rz * p1z[n] + p2z[n]; + } + } } } + + + rx = rkrl[0]; + ry = rkrl[1]; + rz = rkrl[2]; + p1x = gx - dl; + p1y = gy - dl; + p1z = gz - dl; + p2x = gx - dl + dk; + p2y = gy - dl + dk; + p2z = gz - dl + dk; + for (j = 0; j <= lj; j++) { + for (l = 1; l <= ll; l++) { + for (k = 0; k <= mmax-l; k++) { + ptr = j*dj + l*dl + k*dk; + for (n = ptr; n < ptr+dk; n++) { + gx[n] = rx * p1x[n] + p2x[n]; + gy[n] = ry * p1y[n] + p2y[n]; + gz[n] = rz * p1z[n] + p2z[n]; + } + } } } +} + +void CINTg0_il2d_4d(double *restrict g, CINTEnvVars *envs) +{ + FINT lk = envs->lk_ceil; + FINT lj = envs->lj_ceil; + if (lj == 0 && lk == 0) { + return; + } + FINT nmax = envs->li_ceil + envs->lj_ceil; + FINT mmax = envs->lk_ceil + envs->ll_ceil; + + FINT ll = envs->ll_ceil; + FINT nroots = envs->nrys_roots; + FINT i, j, k, l, ptr, n; + FINT di = envs->g_stride_i; + FINT dk = envs->g_stride_k; + FINT dl = envs->g_stride_l; + FINT dj = envs->g_stride_j; + double *rirj = envs->rirj; + double *rkrl = envs->rkrl; + DEF_GXYZ(double, g, gx, gy, gz); + double *p1x, *p1y, *p1z, *p2x, *p2y, *p2z; + double rx, ry, rz; + + + rx = rkrl[0]; + ry = rkrl[1]; + rz = rkrl[2]; + p1x = gx - dk; + p1y = gy - dk; + p1z = gz - dk; + p2x = gx - dk + dl; + p2y = gy - dk + dl; + p2z = gz - dk + dl; + for (k = 1; k <= lk; k++) { + for (l = 0; l <= mmax-k; l++) { + for (i = 0; i <= nmax; i++) { + ptr = l*dl + k*dk + i*di; + for (n = ptr; n < ptr+nroots; n++) { + gx[n] = rx * p1x[n] + p2x[n]; + gy[n] = ry * p1y[n] + p2y[n]; + gz[n] = rz * p1z[n] + p2z[n]; + } + } } } + + + rx = rirj[0]; + ry = rirj[1]; + rz = rirj[2]; + p1x = gx - dj; + p1y = gy - dj; + p1z = gz - dj; + p2x = gx - dj + di; + p2y = gy - dj + di; + p2z = gz - dj + di; + for (j = 1; j <= lj; j++) { + for (l = 0; l <= ll; l++) { + for (k = 0; k <= lk; k++) { + ptr = j*dj + l*dl + k*dk; + for (n = ptr; n < ptr+dk-di*j; n++) { + gx[n] = rx * p1x[n] + p2x[n]; + gy[n] = ry * p1y[n] + p2y[n]; + gz[n] = rz * p1z[n] + p2z[n]; + } + } } } +} + +void CINTg0_ik2d_4d(double *restrict g, CINTEnvVars *envs) +{ + FINT lj = envs->lj_ceil; + FINT ll = envs->ll_ceil; + if (lj == 0 && ll == 0) { + return; + } + FINT nmax = envs->li_ceil + envs->lj_ceil; + FINT mmax = envs->lk_ceil + envs->ll_ceil; + + FINT lk = envs->lk_ceil; + FINT nroots = envs->nrys_roots; + FINT i, j, k, l, ptr, n; + FINT di = envs->g_stride_i; + FINT dk = envs->g_stride_k; + FINT dl = envs->g_stride_l; + FINT dj = envs->g_stride_j; + double *rirj = envs->rirj; + double *rkrl = envs->rkrl; + DEF_GXYZ(double, g, gx, gy, gz); + double *p1x, *p1y, *p1z, *p2x, *p2y, *p2z; + double rx, ry, rz; + + + rx = rkrl[0]; + ry = rkrl[1]; + rz = rkrl[2]; + p1x = gx - dl; + p1y = gy - dl; + p1z = gz - dl; + p2x = gx - dl + dk; + p2y = gy - dl + dk; + p2z = gz - dl + dk; + for (l = 1; l <= ll; l++) { + + + for (k = 0; k <= mmax-l; k++) { + for (i = 0; i <= nmax; i++) { + ptr = l*dl + k*dk + i*di; + for (n = ptr; n < ptr+nroots; n++) { + gx[n] = rx * p1x[n] + p2x[n]; + gy[n] = ry * p1y[n] + p2y[n]; + gz[n] = rz * p1z[n] + p2z[n]; + } + } } + } + + + rx = rirj[0]; + ry = rirj[1]; + rz = rirj[2]; + p1x = gx - dj; + p1y = gy - dj; + p1z = gz - dj; + p2x = gx - dj + di; + p2y = gy - dj + di; + p2z = gz - dj + di; + for (j = 1; j <= lj; j++) { + for (l = 0; l <= ll; l++) { + for (k = 0; k <= lk; k++) { + ptr = j*dj + l*dl + k*dk; + for (n = ptr; n < ptr+dk-di*j; n++) { + gx[n] = rx * p1x[n] + p2x[n]; + gy[n] = ry * p1y[n] + p2y[n]; + gz[n] = rz * p1z[n] + p2z[n]; + } + } } } +} + +static inline void _g0_2d4d_0000(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +{ + g[0] = 1; + g[1] = 1; + +} + +static inline void _g0_2d4d_0001(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +{ + double *cpx = bc->c0px; + double *cpy = bc->c0py; + double *cpz = bc->c0pz; + g[0] = 1; + g[1] = cpx[0]; + g[2] = 1; + g[3] = cpy[0]; + + g[5] = cpz[0] * g[4]; +} + +static inline void _g0_2d4d_0002(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +{ + double *cpx = bc->c0px; + double *cpy = bc->c0py; + double *cpz = bc->c0pz; + double *b01 = bc->b01; + g[0] = 1; + g[1] = 1; + g[2] = cpx[0]; + g[3] = cpx[1]; + g[4] = cpx[0] * cpx[0] + b01[0]; + g[5] = cpx[1] * cpx[1] + b01[1]; + g[6] = 1; + g[7] = 1; + g[8] = cpy[0]; + g[9] = cpy[1]; + g[10] = cpy[0] * cpy[0] + b01[0]; + g[11] = cpy[1] * cpy[1] + b01[1]; + + + g[14] = cpz[0] * g[12]; + g[15] = cpz[1] * g[13]; + g[16] = cpz[0] * g[14] + b01[0] * g[12]; + g[17] = cpz[1] * g[15] + b01[1] * g[13]; +} + +static inline void _g0_2d4d_0003(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +{ + double *cpx = bc->c0px; + double *cpy = bc->c0py; + double *cpz = bc->c0pz; + double *b01 = bc->b01; + g[0] = 1; + g[1] = 1; + g[2] = cpx[0]; + g[3] = cpx[1]; + g[4] = cpx[0] * cpx[0] + b01[0]; + g[5] = cpx[1] * cpx[1] + b01[1]; + g[6] = cpx[0] * (g[4] + 2 * b01[0]); + g[7] = cpx[1] * (g[5] + 2 * b01[1]); + g[8] = 1; + g[9] = 1; + g[10] = cpy[0]; + g[11] = cpy[1]; + g[12] = cpy[0] * cpy[0] + b01[0]; + g[13] = cpy[1] * cpy[1] + b01[1]; + g[14] = cpy[0] * (g[12] + 2 * b01[0]); + g[15] = cpy[1] * (g[13] + 2 * b01[1]); + + + g[18] = cpz[0] * g[16]; + g[19] = cpz[1] * g[17]; + g[20] = cpz[0] * g[18] + b01[0] * g[16]; + g[21] = cpz[1] * g[19] + b01[1] * g[17]; + g[22] = cpz[0] * g[20] + 2 * b01[0] * g[18]; + g[23] = cpz[1] * g[21] + 2 * b01[1] * g[19]; +} + +static inline void _g0_2d4d_0010(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +{ + double *cpx = bc->c0px; + double *cpy = bc->c0py; + double *cpz = bc->c0pz; + g[0] = 1; + g[1] = cpx[0]; + g[2] = 1; + g[3] = cpy[0]; + + g[5] = cpz[0] * g[4]; +} + +static inline void _g0_2d4d_0011(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +{ + double *cpx = bc->c0px; + double *cpy = bc->c0py; + double *cpz = bc->c0pz; + double *b01 = bc->b01; + double xkxl = envs->rkrl[0]; + double ykyl = envs->rkrl[1]; + double zkzl = envs->rkrl[2]; + g[0] = 1; + g[1] = 1; + g[4] = cpx[0]; + g[5] = cpx[1]; + g[6] = cpx[0] * (xkxl + cpx[0]) + b01[0]; + g[7] = cpx[1] * (xkxl + cpx[1]) + b01[1]; + g[2] = xkxl + cpx[0]; + g[3] = xkxl + cpx[1]; + g[12] = 1; + g[13] = 1; + g[16] = cpy[0]; + g[17] = cpy[1]; + g[18] = cpy[0] * (ykyl + cpy[0]) + b01[0]; + g[19] = cpy[1] * (ykyl + cpy[1]) + b01[1]; + g[14] = ykyl + cpy[0]; + g[15] = ykyl + cpy[1]; + + + g[28] = cpz[0] * g[24]; + g[29] = cpz[1] * g[25]; + g[30] = g[28] * (zkzl + cpz[0]) + b01[0] * g[24]; + g[31] = g[29] * (zkzl + cpz[1]) + b01[1] * g[25]; + g[26] = g[24] * (zkzl + cpz[0]); + g[27] = g[25] * (zkzl + cpz[1]); +} + +static inline void _g0_2d4d_0012(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +{ + double *cpx = bc->c0px; + double *cpy = bc->c0py; + double *cpz = bc->c0pz; + double *b01 = bc->b01; + double xkxl = envs->rkrl[0]; + double ykyl = envs->rkrl[1]; + double zkzl = envs->rkrl[2]; + g[0] = 1; + g[1] = 1; + g[4] = cpx[0]; + g[5] = cpx[1]; + g[8] = cpx[0] * cpx[0] + b01[0]; + g[9] = cpx[1] * cpx[1] + b01[1]; + g[10] = g[8] * (xkxl + cpx[0]) + cpx[0] * 2 * b01[0]; + g[11] = g[9] * (xkxl + cpx[1]) + cpx[1] * 2 * b01[1]; + g[6] = cpx[0] * (xkxl + cpx[0]) + b01[0]; + g[7] = cpx[1] * (xkxl + cpx[1]) + b01[1]; + g[2] = xkxl + cpx[0]; + g[3] = xkxl + cpx[1]; + g[16] = 1; + g[17] = 1; + g[20] = cpy[0]; + g[21] = cpy[1]; + g[24] = cpy[0] * cpy[0] + b01[0]; + g[25] = cpy[1] * cpy[1] + b01[1]; + g[26] = g[24] * (ykyl + cpy[0]) + cpy[0] * 2 * b01[0]; + g[27] = g[25] * (ykyl + cpy[1]) + cpy[1] * 2 * b01[1]; + g[22] = cpy[0] * (ykyl + cpy[0]) + b01[0]; + g[23] = cpy[1] * (ykyl + cpy[1]) + b01[1]; + g[18] = ykyl + cpy[0]; + g[19] = ykyl + cpy[1]; + + + g[36] = cpz[0] * g[32]; + g[37] = cpz[1] * g[33]; + g[40] = cpz[0] * g[36] + b01[0] * g[32]; + g[41] = cpz[1] * g[37] + b01[1] * g[33]; + g[42] = g[40] * (zkzl + cpz[0]) + 2 * b01[0] * g[36]; + g[43] = g[41] * (zkzl + cpz[1]) + 2 * b01[1] * g[37]; + g[38] = g[36] * (zkzl + cpz[0]) + b01[0] * g[32]; + g[39] = g[37] * (zkzl + cpz[1]) + b01[1] * g[33]; + g[34] = g[32] * (zkzl + cpz[0]); + g[35] = g[33] * (zkzl + cpz[1]); +} + +static inline void _g0_2d4d_0020(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +{ + double *cpx = bc->c0px; + double *cpy = bc->c0py; + double *cpz = bc->c0pz; + double *b01 = bc->b01; + g[0] = 1; + g[1] = 1; + g[2] = cpx[0]; + g[3] = cpx[1]; + g[4] = cpx[0] * cpx[0] + b01[0]; + g[5] = cpx[1] * cpx[1] + b01[1]; + g[6] = 1; + g[7] = 1; + g[8] = cpy[0]; + g[9] = cpy[1]; + g[10] = cpy[0] * cpy[0] + b01[0]; + g[11] = cpy[1] * cpy[1] + b01[1]; + + + g[14] = cpz[0] * g[12]; + g[15] = cpz[1] * g[13]; + g[16] = cpz[0] * g[14] + b01[0] * g[12]; + g[17] = cpz[1] * g[15] + b01[1] * g[13]; +} + +static inline void _g0_2d4d_0021(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +{ + double *cpx = bc->c0px; + double *cpy = bc->c0py; + double *cpz = bc->c0pz; + double *b01 = bc->b01; + double xkxl = envs->rkrl[0]; + double ykyl = envs->rkrl[1]; + double zkzl = envs->rkrl[2]; + g[0] = 1; + g[1] = 1; + g[2] = cpx[0]; + g[3] = cpx[1]; + g[4] = cpx[0] * cpx[0] + b01[0]; + g[5] = cpx[1] * cpx[1] + b01[1]; + g[8] = xkxl + cpx[0]; + g[9] = xkxl + cpx[1]; + g[10] = cpx[0] * (xkxl + cpx[0]) + b01[0]; + g[11] = cpx[1] * (xkxl + cpx[1]) + b01[1]; + g[12] = g[4] * (xkxl + cpx[0]) + cpx[0] * 2 * b01[0]; + g[13] = g[5] * (xkxl + cpx[1]) + cpx[1] * 2 * b01[1]; + g[16] = 1; + g[17] = 1; + g[18] = cpy[0]; + g[19] = cpy[1]; + g[20] = cpy[0] * cpy[0] + b01[0]; + g[21] = cpy[1] * cpy[1] + b01[1]; + g[24] = ykyl + cpy[0]; + g[25] = ykyl + cpy[1]; + g[26] = cpy[0] * (ykyl + cpy[0]) + b01[0]; + g[27] = cpy[1] * (ykyl + cpy[1]) + b01[1]; + g[28] = g[20] * (ykyl + cpy[0]) + cpy[0] * 2 * b01[0]; + g[29] = g[21] * (ykyl + cpy[1]) + cpy[1] * 2 * b01[1]; + + + g[34] = cpz[0] * g[32]; + g[35] = cpz[1] * g[33]; + g[36] = cpz[0] * g[34] + b01[0] * g[32]; + g[37] = cpz[1] * g[35] + b01[1] * g[33]; + g[40] = g[32] * (zkzl + cpz[0]); + g[41] = g[33] * (zkzl + cpz[1]); + g[42] = g[34] * (zkzl + cpz[0]) + b01[0] * g[32]; + g[43] = g[35] * (zkzl + cpz[1]) + b01[1] * g[33]; + g[44] = g[36] * (zkzl + cpz[0]) + 2 * b01[0] * g[34]; + g[45] = g[37] * (zkzl + cpz[1]) + 2 * b01[1] * g[35]; +} + +static inline void _g0_2d4d_0030(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +{ + double *cpx = bc->c0px; + double *cpy = bc->c0py; + double *cpz = bc->c0pz; + double *b01 = bc->b01; + g[0] = 1; + g[1] = 1; + g[2] = cpx[0]; + g[3] = cpx[1]; + g[4] = cpx[0] * cpx[0] + b01[0]; + g[5] = cpx[1] * cpx[1] + b01[1]; + g[6] = cpx[0] * (g[4] + 2 * b01[0]); + g[7] = cpx[1] * (g[5] + 2 * b01[1]); + g[8] = 1; + g[9] = 1; + g[10] = cpy[0]; + g[11] = cpy[1]; + g[12] = cpy[0] * cpy[0] + b01[0]; + g[13] = cpy[1] * cpy[1] + b01[1]; + g[14] = cpy[0] * (g[12] + 2 * b01[0]); + g[15] = cpy[1] * (g[13] + 2 * b01[1]); + + + g[18] = cpz[0] * g[16]; + g[19] = cpz[1] * g[17]; + g[20] = cpz[0] * g[18] + b01[0] * g[16]; + g[21] = cpz[1] * g[19] + b01[1] * g[17]; + g[22] = cpz[0] * g[20] + 2 * b01[0] * g[18]; + g[23] = cpz[1] * g[21] + 2 * b01[1] * g[19]; +} + +static inline void _g0_2d4d_0100(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +{ + double *c0x = bc->c00x; + double *c0y = bc->c00y; + double *c0z = bc->c00z; + g[0] = 1; + g[1] = c0x[0]; + g[2] = 1; + g[3] = c0y[0]; + + g[5] = c0z[0] * g[4]; +} + +static inline void _g0_2d4d_0101(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +{ + double *c0x = bc->c00x; + double *c0y = bc->c00y; + double *c0z = bc->c00z; + double *cpx = bc->c0px; + double *cpy = bc->c0py; + double *cpz = bc->c0pz; + double *b00 = bc->b00; + g[0] = 1; + g[1] = 1; + g[2] = cpx[0]; + g[3] = cpx[1]; + g[4] = c0x[0]; + g[5] = c0x[1]; + g[6] = cpx[0] * c0x[0] + b00[0]; + g[7] = cpx[1] * c0x[1] + b00[1]; + g[8] = 1; + g[9] = 1; + g[10] = cpy[0]; + g[11] = cpy[1]; + g[12] = c0y[0]; + g[13] = c0y[1]; + g[14] = cpy[0] * c0y[0] + b00[0]; + g[15] = cpy[1] * c0y[1] + b00[1]; + + + g[18] = cpz[0] * g[16]; + g[19] = cpz[1] * g[17]; + g[20] = c0z[0] * g[16]; + g[21] = c0z[1] * g[17]; + g[22] = cpz[0] * g[20] + b00[0] * g[16]; + g[23] = cpz[1] * g[21] + b00[1] * g[17]; +} + +static inline void _g0_2d4d_0102(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +{ + double *c0x = bc->c00x; + double *c0y = bc->c00y; + double *c0z = bc->c00z; + double *cpx = bc->c0px; + double *cpy = bc->c0py; + double *cpz = bc->c0pz; + double *b00 = bc->b00; + double *b01 = bc->b01; + g[0] = 1; + g[1] = 1; + g[2] = cpx[0]; + g[3] = cpx[1]; + g[6] = c0x[0]; + g[7] = c0x[1]; + g[4] = cpx[0] * cpx[0] + b01[0]; + g[5] = cpx[1] * cpx[1] + b01[1]; + g[8] = cpx[0] * c0x[0] + b00[0]; + g[9] = cpx[1] * c0x[1] + b00[1]; + g[10] = cpx[0] * (g[8] + b00[0]) + b01[0] * c0x[0]; + g[11] = cpx[1] * (g[9] + b00[1]) + b01[1] * c0x[1]; + g[12] = 1; + g[13] = 1; + g[14] = cpy[0]; + g[15] = cpy[1]; + g[18] = c0y[0]; + g[19] = c0y[1]; + g[16] = cpy[0] * cpy[0] + b01[0]; + g[17] = cpy[1] * cpy[1] + b01[1]; + g[20] = cpy[0] * c0y[0] + b00[0]; + g[21] = cpy[1] * c0y[1] + b00[1]; + g[22] = cpy[0] * (g[20] + b00[0]) + b01[0] * c0y[0]; + g[23] = cpy[1] * (g[21] + b00[1]) + b01[1] * c0y[1]; + + + g[26] = cpz[0] * g[24]; + g[27] = cpz[1] * g[25]; + g[30] = c0z[0] * g[24]; + g[31] = c0z[1] * g[25]; + g[28] = cpz[0] * g[26] + b01[0] * g[24]; + g[29] = cpz[1] * g[27] + b01[1] * g[25]; + g[32] = cpz[0] * g[30] + b00[0] * g[24]; + g[33] = cpz[1] * g[31] + b00[1] * g[25]; + g[34] = cpz[0] * g[32] + b01[0] * g[30] + b00[0] * g[26]; + g[35] = cpz[1] * g[33] + b01[1] * g[31] + b00[1] * g[27]; +} + +static inline void _g0_2d4d_0110(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +{ + double *c0x = bc->c00x; + double *c0y = bc->c00y; + double *c0z = bc->c00z; + double *cpx = bc->c0px; + double *cpy = bc->c0py; + double *cpz = bc->c0pz; + double *b00 = bc->b00; + g[0] = 1; + g[1] = 1; + g[2] = cpx[0]; + g[3] = cpx[1]; + g[4] = c0x[0]; + g[5] = c0x[1]; + g[6] = cpx[0] * c0x[0] + b00[0]; + g[7] = cpx[1] * c0x[1] + b00[1]; + g[8] = 1; + g[9] = 1; + g[10] = cpy[0]; + g[11] = cpy[1]; + g[12] = c0y[0]; + g[13] = c0y[1]; + g[14] = cpy[0] * c0y[0] + b00[0]; + g[15] = cpy[1] * c0y[1] + b00[1]; + + + g[18] = cpz[0] * g[16]; + g[19] = cpz[1] * g[17]; + g[20] = c0z[0] * g[16]; + g[21] = c0z[1] * g[17]; + g[22] = cpz[0] * g[20] + b00[0] * g[16]; + g[23] = cpz[1] * g[21] + b00[1] * g[17]; +} + +static inline void _g0_2d4d_0111(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +{ + double *c0x = bc->c00x; + double *c0y = bc->c00y; + double *c0z = bc->c00z; + double *cpx = bc->c0px; + double *cpy = bc->c0py; + double *cpz = bc->c0pz; + double *b00 = bc->b00; + double *b01 = bc->b01; + double xkxl = envs->rkrl[0]; + double ykyl = envs->rkrl[1]; + double zkzl = envs->rkrl[2]; + g[0] = 1; + g[1] = 1; + g[12] = c0x[0]; + g[13] = c0x[1]; + g[4] = cpx[0]; + g[5] = cpx[1]; + g[16] = cpx[0] * c0x[0] + b00[0]; + g[17] = cpx[1] * c0x[1] + b00[1]; + g[6] = cpx[0] * (xkxl + cpx[0]) + b01[0]; + g[7] = cpx[1] * (xkxl + cpx[1]) + b01[1]; + g[18] = g[16] * (xkxl + cpx[0]) + cpx[0] * b00[0] + b01[0] * c0x[0]; + g[19] = g[17] * (xkxl + cpx[1]) + cpx[1] * b00[1] + b01[1] * c0x[1]; + g[2] = xkxl + cpx[0]; + g[3] = xkxl + cpx[1]; + g[14] = c0x[0] * (xkxl + cpx[0]) + b00[0]; + g[15] = c0x[1] * (xkxl + cpx[1]) + b00[1]; + g[24] = 1; + g[25] = 1; + g[36] = c0y[0]; + g[37] = c0y[1]; + g[28] = cpy[0]; + g[29] = cpy[1]; + g[40] = cpy[0] * c0y[0] + b00[0]; + g[41] = cpy[1] * c0y[1] + b00[1]; + g[30] = cpy[0] * (ykyl + cpy[0]) + b01[0]; + g[31] = cpy[1] * (ykyl + cpy[1]) + b01[1]; + g[42] = g[40] * (ykyl + cpy[0]) + cpy[0] * b00[0] + b01[0] * c0y[0]; + g[43] = g[41] * (ykyl + cpy[1]) + cpy[1] * b00[1] + b01[1] * c0y[1]; + g[26] = ykyl + cpy[0]; + g[27] = ykyl + cpy[1]; + g[38] = c0y[0] * (ykyl + cpy[0]) + b00[0]; + g[39] = c0y[1] * (ykyl + cpy[1]) + b00[1]; + + + g[60] = c0z[0] * g[48]; + g[61] = c0z[1] * g[49]; + g[52] = cpz[0] * g[48]; + g[53] = cpz[1] * g[49]; + g[64] = cpz[0] * g[60] + b00[0] * g[48]; + g[65] = cpz[1] * g[61] + b00[1] * g[49]; + g[54] = g[52] * (zkzl + cpz[0]) + b01[0] * g[48]; + g[55] = g[53] * (zkzl + cpz[1]) + b01[1] * g[49]; + g[66] = g[64] * (zkzl + cpz[0]) + b01[0] * g[60] + b00[0] * g[52]; + g[67] = g[65] * (zkzl + cpz[1]) + b01[1] * g[61] + b00[1] * g[53]; + g[50] = g[48] * (zkzl + cpz[0]); + g[51] = g[49] * (zkzl + cpz[1]); + g[62] = g[60] * (zkzl + cpz[0]) + b00[0] * g[48]; + g[63] = g[61] * (zkzl + cpz[1]) + b00[1] * g[49]; +} + +static inline void _g0_2d4d_0120(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +{ + double *c0x = bc->c00x; + double *c0y = bc->c00y; + double *c0z = bc->c00z; + double *cpx = bc->c0px; + double *cpy = bc->c0py; + double *cpz = bc->c0pz; + double *b00 = bc->b00; + double *b01 = bc->b01; + g[0] = 1; + g[1] = 1; + g[2] = cpx[0]; + g[3] = cpx[1]; + g[6] = c0x[0]; + g[7] = c0x[1]; + g[4] = cpx[0] * cpx[0] + b01[0]; + g[5] = cpx[1] * cpx[1] + b01[1]; + g[8] = cpx[0] * c0x[0] + b00[0]; + g[9] = cpx[1] * c0x[1] + b00[1]; + g[10] = cpx[0] * (g[8] + b00[0]) + b01[0] * c0x[0]; + g[11] = cpx[1] * (g[9] + b00[1]) + b01[1] * c0x[1]; + g[12] = 1; + g[13] = 1; + g[14] = cpy[0]; + g[15] = cpy[1]; + g[18] = c0y[0]; + g[19] = c0y[1]; + g[16] = cpy[0] * cpy[0] + b01[0]; + g[17] = cpy[1] * cpy[1] + b01[1]; + g[20] = cpy[0] * c0y[0] + b00[0]; + g[21] = cpy[1] * c0y[1] + b00[1]; + g[22] = cpy[0] * (g[20] + b00[0]) + b01[0] * c0y[0]; + g[23] = cpy[1] * (g[21] + b00[1]) + b01[1] * c0y[1]; + + + g[26] = cpz[0] * g[24]; + g[27] = cpz[1] * g[25]; + g[30] = c0z[0] * g[24]; + g[31] = c0z[1] * g[25]; + g[28] = cpz[0] * g[26] + b01[0] * g[24]; + g[29] = cpz[1] * g[27] + b01[1] * g[25]; + g[32] = cpz[0] * g[30] + b00[0] * g[24]; + g[33] = cpz[1] * g[31] + b00[1] * g[25]; + g[34] = cpz[0] * g[32] + b01[0] * g[30] + b00[0] * g[26]; + g[35] = cpz[1] * g[33] + b01[1] * g[31] + b00[1] * g[27]; +} + +static inline void _g0_2d4d_0200(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +{ + double *c0x = bc->c00x; + double *c0y = bc->c00y; + double *c0z = bc->c00z; + double *b10 = bc->b10; + g[0] = 1; + g[1] = 1; + g[2] = c0x[0]; + g[3] = c0x[1]; + g[4] = c0x[0] * c0x[0] + b10[0]; + g[5] = c0x[1] * c0x[1] + b10[1]; + g[6] = 1; + g[7] = 1; + g[8] = c0y[0]; + g[9] = c0y[1]; + g[10] = c0y[0] * c0y[0] + b10[0]; + g[11] = c0y[1] * c0y[1] + b10[1]; + + + g[14] = c0z[0] * g[12]; + g[15] = c0z[1] * g[13]; + g[16] = c0z[0] * g[14] + b10[0] * g[12]; + g[17] = c0z[1] * g[15] + b10[1] * g[13]; +} + +static inline void _g0_2d4d_0201(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +{ + double *c0x = bc->c00x; + double *c0y = bc->c00y; + double *c0z = bc->c00z; + double *cpx = bc->c0px; + double *cpy = bc->c0py; + double *cpz = bc->c0pz; + double *b00 = bc->b00; + double *b10 = bc->b10; + g[0] = 1; + g[1] = 1; + g[4] = c0x[0]; + g[5] = c0x[1]; + g[8] = c0x[0] * c0x[0] + b10[0]; + g[9] = c0x[1] * c0x[1] + b10[1]; + g[2] = cpx[0]; + g[3] = cpx[1]; + g[6] = cpx[0] * c0x[0] + b00[0]; + g[7] = cpx[1] * c0x[1] + b00[1]; + g[10] = c0x[0] * (g[6] + b00[0]) + b10[0] * cpx[0]; + g[11] = c0x[1] * (g[7] + b00[1]) + b10[1] * cpx[1]; + g[12] = 1; + g[13] = 1; + g[16] = c0y[0]; + g[17] = c0y[1]; + g[20] = c0y[0] * c0y[0] + b10[0]; + g[21] = c0y[1] * c0y[1] + b10[1]; + g[14] = cpy[0]; + g[15] = cpy[1]; + g[18] = cpy[0] * c0y[0] + b00[0]; + g[19] = cpy[1] * c0y[1] + b00[1]; + g[22] = c0y[0] * (g[18] + b00[0]) + b10[0] * cpy[0]; + g[23] = c0y[1] * (g[19] + b00[1]) + b10[1] * cpy[1]; + + + g[28] = c0z[0] * g[24]; + g[29] = c0z[1] * g[25]; + g[32] = c0z[0] * g[28] + b10[0] * g[24]; + g[33] = c0z[1] * g[29] + b10[1] * g[25]; + g[26] = cpz[0] * g[24]; + g[27] = cpz[1] * g[25]; + g[30] = cpz[0] * g[28] + b00[0] * g[24]; + g[31] = cpz[1] * g[29] + b00[1] * g[25]; + g[34] = c0z[0] * g[30] + b10[0] * g[26] + b00[0] * g[28]; + g[35] = c0z[1] * g[31] + b10[1] * g[27] + b00[1] * g[29]; +} + +static inline void _g0_2d4d_0210(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +{ + double *c0x = bc->c00x; + double *c0y = bc->c00y; + double *c0z = bc->c00z; + double *cpx = bc->c0px; + double *cpy = bc->c0py; + double *cpz = bc->c0pz; + double *b00 = bc->b00; + double *b10 = bc->b10; + g[0] = 1; + g[1] = 1; + g[2] = cpx[0]; + g[3] = cpx[1]; + g[4] = c0x[0]; + g[5] = c0x[1]; + g[6] = cpx[0] * c0x[0] + b00[0]; + g[7] = cpx[1] * c0x[1] + b00[1]; + g[8] = c0x[0] * c0x[0] + b10[0]; + g[9] = c0x[1] * c0x[1] + b10[1]; + g[10] = c0x[0] * (g[6] + b00[0]) + b10[0] * cpx[0]; + g[11] = c0x[1] * (g[7] + b00[1]) + b10[1] * cpx[1]; + g[12] = 1; + g[13] = 1; + g[14] = cpy[0]; + g[15] = cpy[1]; + g[16] = c0y[0]; + g[17] = c0y[1]; + g[18] = cpy[0] * c0y[0] + b00[0]; + g[19] = cpy[1] * c0y[1] + b00[1]; + g[20] = c0y[0] * c0y[0] + b10[0]; + g[21] = c0y[1] * c0y[1] + b10[1]; + g[22] = c0y[0] * (g[18] + b00[0]) + b10[0] * cpy[0]; + g[23] = c0y[1] * (g[19] + b00[1]) + b10[1] * cpy[1]; + + + g[26] = cpz[0] * g[24]; + g[27] = cpz[1] * g[25]; + g[28] = c0z[0] * g[24]; + g[29] = c0z[1] * g[25]; + g[30] = cpz[0] * g[28] + b00[0] * g[24]; + g[31] = cpz[1] * g[29] + b00[1] * g[25]; + g[32] = c0z[0] * g[28] + b10[0] * g[24]; + g[33] = c0z[1] * g[29] + b10[1] * g[25]; + g[34] = c0z[0] * g[30] + b10[0] * g[26] + b00[0] * g[28]; + g[35] = c0z[1] * g[31] + b10[1] * g[27] + b00[1] * g[29]; +} + +static inline void _g0_2d4d_0300(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +{ + double *c0x = bc->c00x; + double *c0y = bc->c00y; + double *c0z = bc->c00z; + double *b10 = bc->b10; + g[0] = 1; + g[1] = 1; + g[2] = c0x[0]; + g[3] = c0x[1]; + g[4] = c0x[0] * c0x[0] + b10[0]; + g[5] = c0x[1] * c0x[1] + b10[1]; + g[6] = c0x[0] * (g[4] + 2 * b10[0]); + g[7] = c0x[1] * (g[5] + 2 * b10[1]); + g[8] = 1; + g[9] = 1; + g[10] = c0y[0]; + g[11] = c0y[1]; + g[12] = c0y[0] * c0y[0] + b10[0]; + g[13] = c0y[1] * c0y[1] + b10[1]; + g[14] = c0y[0] * (g[12] + 2 * b10[0]); + g[15] = c0y[1] * (g[13] + 2 * b10[1]); + + + g[18] = c0z[0] * g[16]; + g[19] = c0z[1] * g[17]; + g[20] = c0z[0] * g[18] + b10[0] * g[16]; + g[21] = c0z[1] * g[19] + b10[1] * g[17]; + g[22] = c0z[0] * g[20] + 2 * b10[0] * g[18]; + g[23] = c0z[1] * g[21] + 2 * b10[1] * g[19]; +} + +static inline void _g0_2d4d_1000(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +{ + double *c0x = bc->c00x; + double *c0y = bc->c00y; + double *c0z = bc->c00z; + g[0] = 1; + g[1] = c0x[0]; + g[2] = 1; + g[3] = c0y[0]; + + g[5] = c0z[0] * g[4]; +} + +static inline void _g0_2d4d_1001(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +{ + double *c0x = bc->c00x; + double *c0y = bc->c00y; + double *c0z = bc->c00z; + double *cpx = bc->c0px; + double *cpy = bc->c0py; + double *cpz = bc->c0pz; + double *b00 = bc->b00; + g[0] = 1; + g[1] = 1; + g[2] = c0x[0]; + g[3] = c0x[1]; + g[4] = cpx[0]; + g[5] = cpx[1]; + g[6] = cpx[0] * c0x[0] + b00[0]; + g[7] = cpx[1] * c0x[1] + b00[1]; + g[8] = 1; + g[9] = 1; + g[10] = c0y[0]; + g[11] = c0y[1]; + g[12] = cpy[0]; + g[13] = cpy[1]; + g[14] = cpy[0] * c0y[0] + b00[0]; + g[15] = cpy[1] * c0y[1] + b00[1]; + + + g[18] = c0z[0] * g[16]; + g[19] = c0z[1] * g[17]; + g[20] = cpz[0] * g[16]; + g[21] = cpz[1] * g[17]; + g[22] = cpz[0] * g[18] + b00[0] * g[16]; + g[23] = cpz[1] * g[19] + b00[1] * g[17]; +} + +static inline void _g0_2d4d_1002(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +{ + double *c0x = bc->c00x; + double *c0y = bc->c00y; + double *c0z = bc->c00z; + double *cpx = bc->c0px; + double *cpy = bc->c0py; + double *cpz = bc->c0pz; + double *b00 = bc->b00; + double *b01 = bc->b01; + g[0] = 1; + g[1] = 1; + g[2] = c0x[0]; + g[3] = c0x[1]; + g[4] = cpx[0]; + g[5] = cpx[1]; + g[6] = cpx[0] * c0x[0] + b00[0]; + g[7] = cpx[1] * c0x[1] + b00[1]; + g[8] = cpx[0] * cpx[0] + b01[0]; + g[9] = cpx[1] * cpx[1] + b01[1]; + g[10] = cpx[0] * (g[6] + b00[0]) + b01[0] * c0x[0]; + g[11] = cpx[1] * (g[7] + b00[1]) + b01[1] * c0x[1]; + g[12] = 1; + g[13] = 1; + g[14] = c0y[0]; + g[15] = c0y[1]; + g[16] = cpy[0]; + g[17] = cpy[1]; + g[18] = cpy[0] * c0y[0] + b00[0]; + g[19] = cpy[1] * c0y[1] + b00[1]; + g[20] = cpy[0] * cpy[0] + b01[0]; + g[21] = cpy[1] * cpy[1] + b01[1]; + g[22] = cpy[0] * (g[18] + b00[0]) + b01[0] * c0y[0]; + g[23] = cpy[1] * (g[19] + b00[1]) + b01[1] * c0y[1]; + + + g[26] = c0z[0] * g[24]; + g[27] = c0z[1] * g[25]; + g[28] = cpz[0] * g[24]; + g[29] = cpz[1] * g[25]; + g[30] = cpz[0] * g[26] + b00[0] * g[24]; + g[31] = cpz[1] * g[27] + b00[1] * g[25]; + g[32] = cpz[0] * g[28] + b01[0] * g[24]; + g[33] = cpz[1] * g[29] + b01[1] * g[25]; + g[34] = cpz[0] * g[30] + b01[0] * g[26] + b00[0] * g[28]; + g[35] = cpz[1] * g[31] + b01[1] * g[27] + b00[1] * g[29]; +} + +static inline void _g0_2d4d_1010(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +{ + double *c0x = bc->c00x; + double *c0y = bc->c00y; + double *c0z = bc->c00z; + double *cpx = bc->c0px; + double *cpy = bc->c0py; + double *cpz = bc->c0pz; + double *b00 = bc->b00; + g[0] = 1; + g[1] = 1; + g[2] = c0x[0]; + g[3] = c0x[1]; + g[4] = cpx[0]; + g[5] = cpx[1]; + g[6] = cpx[0] * c0x[0] + b00[0]; + g[7] = cpx[1] * c0x[1] + b00[1]; + g[8] = 1; + g[9] = 1; + g[10] = c0y[0]; + g[11] = c0y[1]; + g[12] = cpy[0]; + g[13] = cpy[1]; + g[14] = cpy[0] * c0y[0] + b00[0]; + g[15] = cpy[1] * c0y[1] + b00[1]; + + + g[18] = c0z[0] * g[16]; + g[19] = c0z[1] * g[17]; + g[20] = cpz[0] * g[16]; + g[21] = cpz[1] * g[17]; + g[22] = cpz[0] * g[18] + b00[0] * g[16]; + g[23] = cpz[1] * g[19] + b00[1] * g[17]; +} + +static inline void _g0_2d4d_1011(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +{ + double *c0x = bc->c00x; + double *c0y = bc->c00y; + double *c0z = bc->c00z; + double *cpx = bc->c0px; + double *cpy = bc->c0py; + double *cpz = bc->c0pz; + double *b00 = bc->b00; + double *b01 = bc->b01; + double xkxl = envs->rkrl[0]; + double ykyl = envs->rkrl[1]; + double zkzl = envs->rkrl[2]; + g[0] = 1; + g[1] = 1; + g[2] = c0x[0]; + g[3] = c0x[1]; + g[8] = cpx[0]; + g[9] = cpx[1]; + g[10] = cpx[0] * c0x[0] + b00[0]; + g[11] = cpx[1] * c0x[1] + b00[1]; + g[12] = cpx[0] * (xkxl + cpx[0]) + b01[0]; + g[13] = cpx[1] * (xkxl + cpx[1]) + b01[1]; + g[14] = g[10] * (xkxl + cpx[0]) + cpx[0] * b00[0] + b01[0] * c0x[0]; + g[15] = g[11] * (xkxl + cpx[1]) + cpx[1] * b00[1] + b01[1] * c0x[1]; + g[4] = xkxl + cpx[0]; + g[5] = xkxl + cpx[1]; + g[6] = c0x[0] * (xkxl + cpx[0]) + b00[0]; + g[7] = c0x[1] * (xkxl + cpx[1]) + b00[1]; + g[24] = 1; + g[25] = 1; + g[26] = c0y[0]; + g[27] = c0y[1]; + g[32] = cpy[0]; + g[33] = cpy[1]; + g[34] = cpy[0] * c0y[0] + b00[0]; + g[35] = cpy[1] * c0y[1] + b00[1]; + g[36] = cpy[0] * (ykyl + cpy[0]) + b01[0]; + g[37] = cpy[1] * (ykyl + cpy[1]) + b01[1]; + g[38] = g[34] * (ykyl + cpy[0]) + cpy[0] * b00[0] + b01[0] * c0y[0]; + g[39] = g[35] * (ykyl + cpy[1]) + cpy[1] * b00[1] + b01[1] * c0y[1]; + g[28] = ykyl + cpy[0]; + g[29] = ykyl + cpy[1]; + g[30] = c0y[0] * (ykyl + cpy[0]) + b00[0]; + g[31] = c0y[1] * (ykyl + cpy[1]) + b00[1]; + + + g[50] = c0z[0] * g[48]; + g[51] = c0z[1] * g[49]; + g[56] = cpz[0] * g[48]; + g[57] = cpz[1] * g[49]; + g[58] = cpz[0] * g[50] + b00[0] * g[48]; + g[59] = cpz[1] * g[51] + b00[1] * g[49]; + g[60] = g[56] * (zkzl + cpz[0]) + b01[0] * g[48]; + g[61] = g[57] * (zkzl + cpz[1]) + b01[1] * g[49]; + g[62] = g[58] * (zkzl + cpz[0]) + b01[0] * g[50] + b00[0] * g[56]; + g[63] = g[59] * (zkzl + cpz[1]) + b01[1] * g[51] + b00[1] * g[57]; + g[52] = g[48] * (zkzl + cpz[0]); + g[53] = g[49] * (zkzl + cpz[1]); + g[54] = g[50] * (zkzl + cpz[0]) + b00[0] * g[48]; + g[55] = g[51] * (zkzl + cpz[1]) + b00[1] * g[49]; +} + +static inline void _g0_2d4d_1020(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +{ + double *c0x = bc->c00x; + double *c0y = bc->c00y; + double *c0z = bc->c00z; + double *cpx = bc->c0px; + double *cpy = bc->c0py; + double *cpz = bc->c0pz; + double *b00 = bc->b00; + double *b01 = bc->b01; + g[0] = 1; + g[1] = 1; + g[2] = c0x[0]; + g[3] = c0x[1]; + g[4] = cpx[0]; + g[5] = cpx[1]; + g[6] = cpx[0] * c0x[0] + b00[0]; + g[7] = cpx[1] * c0x[1] + b00[1]; + g[8] = cpx[0] * cpx[0] + b01[0]; + g[9] = cpx[1] * cpx[1] + b01[1]; + g[10] = cpx[0] * (g[6] + b00[0]) + b01[0] * c0x[0]; + g[11] = cpx[1] * (g[7] + b00[1]) + b01[1] * c0x[1]; + g[12] = 1; + g[13] = 1; + g[14] = c0y[0]; + g[15] = c0y[1]; + g[16] = cpy[0]; + g[17] = cpy[1]; + g[18] = cpy[0] * c0y[0] + b00[0]; + g[19] = cpy[1] * c0y[1] + b00[1]; + g[20] = cpy[0] * cpy[0] + b01[0]; + g[21] = cpy[1] * cpy[1] + b01[1]; + g[22] = cpy[0] * (g[18] + b00[0]) + b01[0] * c0y[0]; + g[23] = cpy[1] * (g[19] + b00[1]) + b01[1] * c0y[1]; + + + g[26] = c0z[0] * g[24]; + g[27] = c0z[1] * g[25]; + g[28] = cpz[0] * g[24]; + g[29] = cpz[1] * g[25]; + g[30] = cpz[0] * g[26] + b00[0] * g[24]; + g[31] = cpz[1] * g[27] + b00[1] * g[25]; + g[32] = cpz[0] * g[28] + b01[0] * g[24]; + g[33] = cpz[1] * g[29] + b01[1] * g[25]; + g[34] = cpz[0] * g[30] + b01[0] * g[26] + b00[0] * g[28]; + g[35] = cpz[1] * g[31] + b01[1] * g[27] + b00[1] * g[29]; +} + +static inline void _g0_2d4d_1100(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +{ + double *c0x = bc->c00x; + double *c0y = bc->c00y; + double *c0z = bc->c00z; + double *b10 = bc->b10; + double xixj = envs->rirj[0]; + double yiyj = envs->rirj[1]; + double zizj = envs->rirj[2]; + g[0] = 1; + g[1] = 1; + g[4] = c0x[0]; + g[5] = c0x[1]; + g[6] = c0x[0] * (xixj + c0x[0]) + b10[0]; + g[7] = c0x[1] * (xixj + c0x[1]) + b10[1]; + g[2] = xixj + c0x[0]; + g[3] = xixj + c0x[1]; + g[12] = 1; + g[13] = 1; + g[16] = c0y[0]; + g[17] = c0y[1]; + g[18] = c0y[0] * (yiyj + c0y[0]) + b10[0]; + g[19] = c0y[1] * (yiyj + c0y[1]) + b10[1]; + g[14] = yiyj + c0y[0]; + g[15] = yiyj + c0y[1]; + + + g[28] = c0z[0] * g[24]; + g[29] = c0z[1] * g[25]; + g[30] = g[28] * (zizj + c0z[0]) + b10[0] * g[24]; + g[31] = g[29] * (zizj + c0z[1]) + b10[1] * g[25]; + g[26] = g[24] * (zizj + c0z[0]); + g[27] = g[25] * (zizj + c0z[1]); +} + +static inline void _g0_2d4d_1101(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +{ + double *c0x = bc->c00x; + double *c0y = bc->c00y; + double *c0z = bc->c00z; + double *cpx = bc->c0px; + double *cpy = bc->c0py; + double *cpz = bc->c0pz; + double *b00 = bc->b00; + double *b10 = bc->b10; + double xixj = envs->rirj[0]; + double yiyj = envs->rirj[1]; + double zizj = envs->rirj[2]; + g[0] = 1; + g[1] = 1; + g[8] = c0x[0]; + g[9] = c0x[1]; + g[4] = cpx[0]; + g[5] = cpx[1]; + g[12] = cpx[0] * c0x[0] + b00[0]; + g[13] = cpx[1] * c0x[1] + b00[1]; + g[10] = c0x[0] * (xixj + c0x[0]) + b10[0]; + g[11] = c0x[1] * (xixj + c0x[1]) + b10[1]; + g[2] = xixj + c0x[0]; + g[3] = xixj + c0x[1]; + g[14] = g[12] * (xixj + c0x[0]) + c0x[0] * b00[0] + b10[0] * cpx[0]; + g[15] = g[13] * (xixj + c0x[1]) + c0x[1] * b00[1] + b10[1] * cpx[1]; + g[6] = cpx[0] * (xixj + c0x[0]) + b00[0]; + g[7] = cpx[1] * (xixj + c0x[1]) + b00[1]; + g[24] = 1; + g[25] = 1; + g[32] = c0y[0]; + g[33] = c0y[1]; + g[28] = cpy[0]; + g[29] = cpy[1]; + g[36] = cpy[0] * c0y[0] + b00[0]; + g[37] = cpy[1] * c0y[1] + b00[1]; + g[34] = c0y[0] * (yiyj + c0y[0]) + b10[0]; + g[35] = c0y[1] * (yiyj + c0y[1]) + b10[1]; + g[26] = yiyj + c0y[0]; + g[27] = yiyj + c0y[1]; + g[38] = g[36] * (yiyj + c0y[0]) + c0y[0] * b00[0] + b10[0] * cpy[0]; + g[39] = g[37] * (yiyj + c0y[1]) + c0y[1] * b00[1] + b10[1] * cpy[1]; + g[30] = cpy[0] * (yiyj + c0y[0]) + b00[0]; + g[31] = cpy[1] * (yiyj + c0y[1]) + b00[1]; + + + g[56] = c0z[0] * g[48]; + g[57] = c0z[1] * g[49]; + g[52] = cpz[0] * g[48]; + g[53] = cpz[1] * g[49]; + g[60] = cpz[0] * g[56] + b00[0] * g[48]; + g[61] = cpz[1] * g[57] + b00[1] * g[49]; + g[58] = g[56] * (zizj + c0z[0]) + b10[0] * g[48]; + g[59] = g[57] * (zizj + c0z[1]) + b10[1] * g[49]; + g[50] = g[48] * (zizj + c0z[0]); + g[51] = g[49] * (zizj + c0z[1]); + g[62] = g[60] * (zizj + c0z[0]) + b10[0] * g[52] + b00[0] * g[56]; + g[63] = g[61] * (zizj + c0z[1]) + b10[1] * g[53] + b00[1] * g[57]; + g[54] = zizj * g[52] + cpz[0] * g[56] + b00[0] * g[48]; + g[55] = zizj * g[53] + cpz[1] * g[57] + b00[1] * g[49]; +} + +static inline void _g0_2d4d_1110(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +{ + double *c0x = bc->c00x; + double *c0y = bc->c00y; + double *c0z = bc->c00z; + double *cpx = bc->c0px; + double *cpy = bc->c0py; + double *cpz = bc->c0pz; + double *b00 = bc->b00; + double *b10 = bc->b10; + double xixj = envs->rirj[0]; + double yiyj = envs->rirj[1]; + double zizj = envs->rirj[2]; + g[0] = 1; + g[1] = 1; + g[8] = c0x[0]; + g[9] = c0x[1]; + g[4] = cpx[0]; + g[5] = cpx[1]; + g[12] = cpx[0] * c0x[0] + b00[0]; + g[13] = cpx[1] * c0x[1] + b00[1]; + g[10] = c0x[0] * (xixj + c0x[0]) + b10[0]; + g[11] = c0x[1] * (xixj + c0x[1]) + b10[1]; + g[2] = xixj + c0x[0]; + g[3] = xixj + c0x[1]; + g[14] = g[12] * (xixj + c0x[0]) + c0x[0] * b00[0] + b10[0] * cpx[0]; + g[15] = g[13] * (xixj + c0x[1]) + c0x[1] * b00[1] + b10[1] * cpx[1]; + g[6] = cpx[0] * (xixj + c0x[0]) + b00[0]; + g[7] = cpx[1] * (xixj + c0x[1]) + b00[1]; + g[24] = 1; + g[25] = 1; + g[32] = c0y[0]; + g[33] = c0y[1]; + g[28] = cpy[0]; + g[29] = cpy[1]; + g[36] = cpy[0] * c0y[0] + b00[0]; + g[37] = cpy[1] * c0y[1] + b00[1]; + g[34] = c0y[0] * (yiyj + c0y[0]) + b10[0]; + g[35] = c0y[1] * (yiyj + c0y[1]) + b10[1]; + g[26] = yiyj + c0y[0]; + g[27] = yiyj + c0y[1]; + g[38] = g[36] * (yiyj + c0y[0]) + c0y[0] * b00[0] + b10[0] * cpy[0]; + g[39] = g[37] * (yiyj + c0y[1]) + c0y[1] * b00[1] + b10[1] * cpy[1]; + g[30] = cpy[0] * (yiyj + c0y[0]) + b00[0]; + g[31] = cpy[1] * (yiyj + c0y[1]) + b00[1]; + + + g[56] = c0z[0] * g[48]; + g[57] = c0z[1] * g[49]; + g[52] = cpz[0] * g[48]; + g[53] = cpz[1] * g[49]; + g[60] = cpz[0] * g[56] + b00[0] * g[48]; + g[61] = cpz[1] * g[57] + b00[1] * g[49]; + g[58] = g[56] * (zizj + c0z[0]) + b10[0] * g[48]; + g[59] = g[57] * (zizj + c0z[1]) + b10[1] * g[49]; + g[50] = g[48] * (zizj + c0z[0]); + g[51] = g[49] * (zizj + c0z[1]); + g[62] = g[60] * (zizj + c0z[0]) + b10[0] * g[52] + b00[0] * g[56]; + g[63] = g[61] * (zizj + c0z[1]) + b10[1] * g[53] + b00[1] * g[57]; + g[54] = zizj * g[52] + cpz[0] * g[56] + b00[0] * g[48]; + g[55] = zizj * g[53] + cpz[1] * g[57] + b00[1] * g[49]; +} + +static inline void _g0_2d4d_1200(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +{ + double *c0x = bc->c00x; + double *c0y = bc->c00y; + double *c0z = bc->c00z; + double *b10 = bc->b10; + double xixj = envs->rirj[0]; + double yiyj = envs->rirj[1]; + double zizj = envs->rirj[2]; + g[0] = 1; + g[1] = 1; + g[4] = c0x[0]; + g[5] = c0x[1]; + g[8] = c0x[0] * c0x[0] + b10[0]; + g[9] = c0x[1] * c0x[1] + b10[1]; + g[10] = g[8] * (xixj + c0x[0]) + c0x[0] * 2 * b10[0]; + g[11] = g[9] * (xixj + c0x[1]) + c0x[1] * 2 * b10[1]; + g[6] = c0x[0] * (xixj + c0x[0]) + b10[0]; + g[7] = c0x[1] * (xixj + c0x[1]) + b10[1]; + g[2] = xixj + c0x[0]; + g[3] = xixj + c0x[1]; + g[16] = 1; + g[17] = 1; + g[20] = c0y[0]; + g[21] = c0y[1]; + g[24] = c0y[0] * c0y[0] + b10[0]; + g[25] = c0y[1] * c0y[1] + b10[1]; + g[26] = g[24] * (yiyj + c0y[0]) + c0y[0] * 2 * b10[0]; + g[27] = g[25] * (yiyj + c0y[1]) + c0y[1] * 2 * b10[1]; + g[22] = c0y[0] * (yiyj + c0y[0]) + b10[0]; + g[23] = c0y[1] * (yiyj + c0y[1]) + b10[1]; + g[18] = yiyj + c0y[0]; + g[19] = yiyj + c0y[1]; + + + g[36] = c0z[0] * g[32]; + g[37] = c0z[1] * g[33]; + g[40] = c0z[0] * g[36] + b10[0] * g[32]; + g[41] = c0z[1] * g[37] + b10[1] * g[33]; + g[42] = g[40] * (zizj + c0z[0]) + 2 * b10[0] * g[36]; + g[43] = g[41] * (zizj + c0z[1]) + 2 * b10[1] * g[37]; + g[38] = g[36] * (zizj + c0z[0]) + b10[0] * g[32]; + g[39] = g[37] * (zizj + c0z[1]) + b10[1] * g[33]; + g[34] = g[32] * (zizj + c0z[0]); + g[35] = g[33] * (zizj + c0z[1]); +} + +static inline void _g0_2d4d_2000(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +{ + double *c0x = bc->c00x; + double *c0y = bc->c00y; + double *c0z = bc->c00z; + double *b10 = bc->b10; + g[0] = 1; + g[1] = 1; + g[2] = c0x[0]; + g[3] = c0x[1]; + g[4] = c0x[0] * c0x[0] + b10[0]; + g[5] = c0x[1] * c0x[1] + b10[1]; + g[6] = 1; + g[7] = 1; + g[8] = c0y[0]; + g[9] = c0y[1]; + g[10] = c0y[0] * c0y[0] + b10[0]; + g[11] = c0y[1] * c0y[1] + b10[1]; + + + g[14] = c0z[0] * g[12]; + g[15] = c0z[1] * g[13]; + g[16] = c0z[0] * g[14] + b10[0] * g[12]; + g[17] = c0z[1] * g[15] + b10[1] * g[13]; +} + +static inline void _g0_2d4d_2001(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +{ + double *c0x = bc->c00x; + double *c0y = bc->c00y; + double *c0z = bc->c00z; + double *cpx = bc->c0px; + double *cpy = bc->c0py; + double *cpz = bc->c0pz; + double *b00 = bc->b00; + double *b10 = bc->b10; + g[0] = 1; + g[1] = 1; + g[2] = c0x[0]; + g[3] = c0x[1]; + g[4] = c0x[0] * c0x[0] + b10[0]; + g[5] = c0x[1] * c0x[1] + b10[1]; + g[6] = cpx[0]; + g[7] = cpx[1]; + g[8] = cpx[0] * c0x[0] + b00[0]; + g[9] = cpx[1] * c0x[1] + b00[1]; + g[10] = c0x[0] * (g[8] + b00[0]) + b10[0] * cpx[0]; + g[11] = c0x[1] * (g[9] + b00[1]) + b10[1] * cpx[1]; + g[12] = 1; + g[13] = 1; + g[14] = c0y[0]; + g[15] = c0y[1]; + g[16] = c0y[0] * c0y[0] + b10[0]; + g[17] = c0y[1] * c0y[1] + b10[1]; + g[18] = cpy[0]; + g[19] = cpy[1]; + g[20] = cpy[0] * c0y[0] + b00[0]; + g[21] = cpy[1] * c0y[1] + b00[1]; + g[22] = c0y[0] * (g[20] + b00[0]) + b10[0] * cpy[0]; + g[23] = c0y[1] * (g[21] + b00[1]) + b10[1] * cpy[1]; + + + g[26] = c0z[0] * g[24]; + g[27] = c0z[1] * g[25]; + g[28] = c0z[0] * g[26] + b10[0] * g[24]; + g[29] = c0z[1] * g[27] + b10[1] * g[25]; + g[30] = cpz[0] * g[24]; + g[31] = cpz[1] * g[25]; + g[32] = cpz[0] * g[26] + b00[0] * g[24]; + g[33] = cpz[1] * g[27] + b00[1] * g[25]; + g[34] = c0z[0] * g[32] + b10[0] * g[30] + b00[0] * g[26]; + g[35] = c0z[1] * g[33] + b10[1] * g[31] + b00[1] * g[27]; +} + +static inline void _g0_2d4d_2010(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +{ + double *c0x = bc->c00x; + double *c0y = bc->c00y; + double *c0z = bc->c00z; + double *cpx = bc->c0px; + double *cpy = bc->c0py; + double *cpz = bc->c0pz; + double *b00 = bc->b00; + double *b10 = bc->b10; + g[0] = 1; + g[1] = 1; + g[2] = c0x[0]; + g[3] = c0x[1]; + g[4] = c0x[0] * c0x[0] + b10[0]; + g[5] = c0x[1] * c0x[1] + b10[1]; + g[6] = cpx[0]; + g[7] = cpx[1]; + g[8] = cpx[0] * c0x[0] + b00[0]; + g[9] = cpx[1] * c0x[1] + b00[1]; + g[10] = c0x[0] * (g[8] + b00[0]) + b10[0] * cpx[0]; + g[11] = c0x[1] * (g[9] + b00[1]) + b10[1] * cpx[1]; + g[12] = 1; + g[13] = 1; + g[14] = c0y[0]; + g[15] = c0y[1]; + g[16] = c0y[0] * c0y[0] + b10[0]; + g[17] = c0y[1] * c0y[1] + b10[1]; + g[18] = cpy[0]; + g[19] = cpy[1]; + g[20] = cpy[0] * c0y[0] + b00[0]; + g[21] = cpy[1] * c0y[1] + b00[1]; + g[22] = c0y[0] * (g[20] + b00[0]) + b10[0] * cpy[0]; + g[23] = c0y[1] * (g[21] + b00[1]) + b10[1] * cpy[1]; + + + g[26] = c0z[0] * g[24]; + g[27] = c0z[1] * g[25]; + g[28] = c0z[0] * g[26] + b10[0] * g[24]; + g[29] = c0z[1] * g[27] + b10[1] * g[25]; + g[30] = cpz[0] * g[24]; + g[31] = cpz[1] * g[25]; + g[32] = cpz[0] * g[26] + b00[0] * g[24]; + g[33] = cpz[1] * g[27] + b00[1] * g[25]; + g[34] = c0z[0] * g[32] + b10[0] * g[30] + b00[0] * g[26]; + g[35] = c0z[1] * g[33] + b10[1] * g[31] + b00[1] * g[27]; +} + +static inline void _g0_2d4d_2100(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +{ + double *c0x = bc->c00x; + double *c0y = bc->c00y; + double *c0z = bc->c00z; + double *b10 = bc->b10; + double xixj = envs->rirj[0]; + double yiyj = envs->rirj[1]; + double zizj = envs->rirj[2]; + g[0] = 1; + g[1] = 1; + g[2] = c0x[0]; + g[3] = c0x[1]; + g[4] = c0x[0] * c0x[0] + b10[0]; + g[5] = c0x[1] * c0x[1] + b10[1]; + g[12] = g[4] * (xixj + c0x[0]) + c0x[0] * 2 * b10[0]; + g[13] = g[5] * (xixj + c0x[1]) + c0x[1] * 2 * b10[1]; + g[10] = c0x[0] * (xixj + c0x[0]) + b10[0]; + g[11] = c0x[1] * (xixj + c0x[1]) + b10[1]; + g[8] = xixj + c0x[0]; + g[9] = xixj + c0x[1]; + g[16] = 1; + g[17] = 1; + g[18] = c0y[0]; + g[19] = c0y[1]; + g[20] = c0y[0] * c0y[0] + b10[0]; + g[21] = c0y[1] * c0y[1] + b10[1]; + g[28] = g[20] * (yiyj + c0y[0]) + c0y[0] * 2 * b10[0]; + g[29] = g[21] * (yiyj + c0y[1]) + c0y[1] * 2 * b10[1]; + g[26] = c0y[0] * (yiyj + c0y[0]) + b10[0]; + g[27] = c0y[1] * (yiyj + c0y[1]) + b10[1]; + g[24] = yiyj + c0y[0]; + g[25] = yiyj + c0y[1]; + + + g[34] = c0z[0] * g[32]; + g[35] = c0z[1] * g[33]; + g[36] = c0z[0] * g[34] + b10[0] * g[32]; + g[37] = c0z[1] * g[35] + b10[1] * g[33]; + g[44] = g[36] * (zizj + c0z[0]) + 2 * b10[0] * g[34]; + g[45] = g[37] * (zizj + c0z[1]) + 2 * b10[1] * g[35]; + g[42] = g[34] * (zizj + c0z[0]) + b10[0] * g[32]; + g[43] = g[35] * (zizj + c0z[1]) + b10[1] * g[33]; + g[40] = g[32] * (zizj + c0z[0]); + g[41] = g[33] * (zizj + c0z[1]); +} + +static inline void _g0_2d4d_3000(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +{ + double *c0x = bc->c00x; + double *c0y = bc->c00y; + double *c0z = bc->c00z; + double *b10 = bc->b10; + g[0] = 1; + g[1] = 1; + g[2] = c0x[0]; + g[3] = c0x[1]; + g[4] = c0x[0] * c0x[0] + b10[0]; + g[5] = c0x[1] * c0x[1] + b10[1]; + g[6] = c0x[0] * (g[4] + 2 * b10[0]); + g[7] = c0x[1] * (g[5] + 2 * b10[1]); + g[8] = 1; + g[9] = 1; + g[10] = c0y[0]; + g[11] = c0y[1]; + g[12] = c0y[0] * c0y[0] + b10[0]; + g[13] = c0y[1] * c0y[1] + b10[1]; + g[14] = c0y[0] * (g[12] + 2 * b10[0]); + g[15] = c0y[1] * (g[13] + 2 * b10[1]); + + + g[18] = c0z[0] * g[16]; + g[19] = c0z[1] * g[17]; + g[20] = c0z[0] * g[18] + b10[0] * g[16]; + g[21] = c0z[1] * g[19] + b10[1] * g[17]; + g[22] = c0z[0] * g[20] + 2 * b10[0] * g[18]; + g[23] = c0z[1] * g[21] + 2 * b10[1] * g[19]; +} + +void CINTg0_2e_2d4d_unrolled(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +{ + int type_ijkl = ((envs->li_ceil << 6) | (envs->lj_ceil << 4) | + (envs->lk_ceil << 2) | (envs->ll_ceil)); + switch (type_ijkl) { + case 0b00000000: _g0_2d4d_0000(g, bc, envs); return; + case 0b00000001: _g0_2d4d_0001(g, bc, envs); return; + case 0b00000010: _g0_2d4d_0002(g, bc, envs); return; + case 0b00000011: _g0_2d4d_0003(g, bc, envs); return; + case 0b00000100: _g0_2d4d_0010(g, bc, envs); return; + case 0b00000101: _g0_2d4d_0011(g, bc, envs); return; + case 0b00000110: _g0_2d4d_0012(g, bc, envs); return; + case 0b00001000: _g0_2d4d_0020(g, bc, envs); return; + case 0b00001001: _g0_2d4d_0021(g, bc, envs); return; + case 0b00001100: _g0_2d4d_0030(g, bc, envs); return; + case 0b00010000: _g0_2d4d_0100(g, bc, envs); return; + case 0b00010001: _g0_2d4d_0101(g, bc, envs); return; + case 0b00010010: _g0_2d4d_0102(g, bc, envs); return; + case 0b00010100: _g0_2d4d_0110(g, bc, envs); return; + case 0b00010101: _g0_2d4d_0111(g, bc, envs); return; + case 0b00011000: _g0_2d4d_0120(g, bc, envs); return; + case 0b00100000: _g0_2d4d_0200(g, bc, envs); return; + case 0b00100001: _g0_2d4d_0201(g, bc, envs); return; + case 0b00100100: _g0_2d4d_0210(g, bc, envs); return; + case 0b00110000: _g0_2d4d_0300(g, bc, envs); return; + case 0b01000000: _g0_2d4d_1000(g, bc, envs); return; + case 0b01000001: _g0_2d4d_1001(g, bc, envs); return; + case 0b01000010: _g0_2d4d_1002(g, bc, envs); return; + case 0b01000100: _g0_2d4d_1010(g, bc, envs); return; + case 0b01000101: _g0_2d4d_1011(g, bc, envs); return; + case 0b01001000: _g0_2d4d_1020(g, bc, envs); return; + case 0b01010000: _g0_2d4d_1100(g, bc, envs); return; + case 0b01010001: _g0_2d4d_1101(g, bc, envs); return; + case 0b01010100: _g0_2d4d_1110(g, bc, envs); return; + case 0b01100000: _g0_2d4d_1200(g, bc, envs); return; + case 0b10000000: _g0_2d4d_2000(g, bc, envs); return; + case 0b10000001: _g0_2d4d_2001(g, bc, envs); return; + case 0b10000100: _g0_2d4d_2010(g, bc, envs); return; + case 0b10010000: _g0_2d4d_2100(g, bc, envs); return; + case 0b11000000: _g0_2d4d_3000(g, bc, envs); return; + } + fprintf(stderr, "Dimension error for CINTg0_2e_lj2d4d: iklj = %d %d %d %d", + (int)envs->li_ceil, (int)envs->lk_ceil, + (int)envs->ll_ceil, (int)envs->lj_ceil); +} + +static inline void _srg0_2d4d_0000(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +{ + g[0] = 1; + g[1] = 1; + g[2] = 1; + g[3] = 1; + + +} + +static inline void _srg0_2d4d_0001(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +{ + double *cpx = bc->c0px; + double *cpy = bc->c0py; + double *cpz = bc->c0pz; + g[0] = 1; + g[1] = 1; + g[2] = cpx[0]; + g[3] = cpx[1]; + g[4] = 1; + g[5] = 1; + g[6] = cpy[0]; + g[7] = cpy[1]; + + + g[10] = cpz[0] * g[8]; + g[11] = cpz[1] * g[9]; +} + +static inline void _srg0_2d4d_0002(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +{ + double *cpx = bc->c0px; + double *cpy = bc->c0py; + double *cpz = bc->c0pz; + double *b01 = bc->b01; + g[0] = 1; + g[1] = 1; + g[2] = 1; + g[3] = 1; + g[4] = cpx[0]; + g[5] = cpx[1]; + g[6] = cpx[2]; + g[7] = cpx[3]; + g[8] = cpx[0] * cpx[0] + b01[0]; + g[9] = cpx[1] * cpx[1] + b01[1]; + g[10] = cpx[2] * cpx[2] + b01[2]; + g[11] = cpx[3] * cpx[3] + b01[3]; + g[12] = 1; + g[13] = 1; + g[14] = 1; + g[15] = 1; + g[16] = cpy[0]; + g[17] = cpy[1]; + g[18] = cpy[2]; + g[19] = cpy[3]; + g[20] = cpy[0] * cpy[0] + b01[0]; + g[21] = cpy[1] * cpy[1] + b01[1]; + g[22] = cpy[2] * cpy[2] + b01[2]; + g[23] = cpy[3] * cpy[3] + b01[3]; + + + + + g[28] = cpz[0] * g[24]; + g[29] = cpz[1] * g[25]; + g[30] = cpz[2] * g[26]; + g[31] = cpz[3] * g[27]; + g[32] = cpz[0] * g[28] + b01[0] * g[24]; + g[33] = cpz[1] * g[29] + b01[1] * g[25]; + g[34] = cpz[2] * g[30] + b01[2] * g[26]; + g[35] = cpz[3] * g[31] + b01[3] * g[27]; +} + +static inline void _srg0_2d4d_0003(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +{ + double *cpx = bc->c0px; + double *cpy = bc->c0py; + double *cpz = bc->c0pz; + double *b01 = bc->b01; + g[0] = 1; + g[1] = 1; + g[2] = 1; + g[3] = 1; + g[4] = cpx[0]; + g[5] = cpx[1]; + g[6] = cpx[2]; + g[7] = cpx[3]; + g[8] = cpx[0] * cpx[0] + b01[0]; + g[9] = cpx[1] * cpx[1] + b01[1]; + g[10] = cpx[2] * cpx[2] + b01[2]; + g[11] = cpx[3] * cpx[3] + b01[3]; + g[12] = cpx[0] * (g[8] + 2 * b01[0]); + g[13] = cpx[1] * (g[9] + 2 * b01[1]); + g[14] = cpx[2] * (g[10] + 2 * b01[2]); + g[15] = cpx[3] * (g[11] + 2 * b01[3]); + g[16] = 1; + g[17] = 1; + g[18] = 1; + g[19] = 1; + g[20] = cpy[0]; + g[21] = cpy[1]; + g[22] = cpy[2]; + g[23] = cpy[3]; + g[24] = cpy[0] * cpy[0] + b01[0]; + g[25] = cpy[1] * cpy[1] + b01[1]; + g[26] = cpy[2] * cpy[2] + b01[2]; + g[27] = cpy[3] * cpy[3] + b01[3]; + g[28] = cpy[0] * (g[24] + 2 * b01[0]); + g[29] = cpy[1] * (g[25] + 2 * b01[1]); + g[30] = cpy[2] * (g[26] + 2 * b01[2]); + g[31] = cpy[3] * (g[27] + 2 * b01[3]); + + + + + g[36] = cpz[0] * g[32]; + g[37] = cpz[1] * g[33]; + g[38] = cpz[2] * g[34]; + g[39] = cpz[3] * g[35]; + g[40] = cpz[0] * g[36] + b01[0] * g[32]; + g[41] = cpz[1] * g[37] + b01[1] * g[33]; + g[42] = cpz[2] * g[38] + b01[2] * g[34]; + g[43] = cpz[3] * g[39] + b01[3] * g[35]; + g[44] = cpz[0] * g[40] + 2 * b01[0] * g[36]; + g[45] = cpz[1] * g[41] + 2 * b01[1] * g[37]; + g[46] = cpz[2] * g[42] + 2 * b01[2] * g[38]; + g[47] = cpz[3] * g[43] + 2 * b01[3] * g[39]; +} + +static inline void _srg0_2d4d_0010(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +{ + double *cpx = bc->c0px; + double *cpy = bc->c0py; + double *cpz = bc->c0pz; + g[0] = 1; + g[1] = 1; + g[2] = cpx[0]; + g[3] = cpx[1]; + g[4] = 1; + g[5] = 1; + g[6] = cpy[0]; + g[7] = cpy[1]; + + + g[10] = cpz[0] * g[8]; + g[11] = cpz[1] * g[9]; +} + +static inline void _srg0_2d4d_0011(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +{ + double *cpx = bc->c0px; + double *cpy = bc->c0py; + double *cpz = bc->c0pz; + double *b01 = bc->b01; + double xkxl = envs->rkrl[0]; + double ykyl = envs->rkrl[1]; + double zkzl = envs->rkrl[2]; + g[0] = 1; + g[1] = 1; + g[2] = 1; + g[3] = 1; + g[8] = cpx[0]; + g[9] = cpx[1]; + g[10] = cpx[2]; + g[11] = cpx[3]; + g[12] = cpx[0] * (xkxl + cpx[0]) + b01[0]; + g[13] = cpx[1] * (xkxl + cpx[1]) + b01[1]; + g[14] = cpx[2] * (xkxl + cpx[2]) + b01[2]; + g[15] = cpx[3] * (xkxl + cpx[3]) + b01[3]; + g[4] = xkxl + cpx[0]; + g[5] = xkxl + cpx[1]; + g[6] = xkxl + cpx[2]; + g[7] = xkxl + cpx[3]; + g[24] = 1; + g[25] = 1; + g[26] = 1; + g[27] = 1; + g[32] = cpy[0]; + g[33] = cpy[1]; + g[34] = cpy[2]; + g[35] = cpy[3]; + g[36] = cpy[0] * (ykyl + cpy[0]) + b01[0]; + g[37] = cpy[1] * (ykyl + cpy[1]) + b01[1]; + g[38] = cpy[2] * (ykyl + cpy[2]) + b01[2]; + g[39] = cpy[3] * (ykyl + cpy[3]) + b01[3]; + g[28] = ykyl + cpy[0]; + g[29] = ykyl + cpy[1]; + g[30] = ykyl + cpy[2]; + g[31] = ykyl + cpy[3]; + + + + + g[56] = cpz[0] * g[48]; + g[57] = cpz[1] * g[49]; + g[58] = cpz[2] * g[50]; + g[59] = cpz[3] * g[51]; + g[60] = g[56] * (zkzl + cpz[0]) + b01[0] * g[48]; + g[61] = g[57] * (zkzl + cpz[1]) + b01[1] * g[49]; + g[62] = g[58] * (zkzl + cpz[2]) + b01[2] * g[50]; + g[63] = g[59] * (zkzl + cpz[3]) + b01[3] * g[51]; + g[52] = g[48] * (zkzl + cpz[0]); + g[53] = g[49] * (zkzl + cpz[1]); + g[54] = g[50] * (zkzl + cpz[2]); + g[55] = g[51] * (zkzl + cpz[3]); +} + +static inline void _srg0_2d4d_0012(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +{ + double *cpx = bc->c0px; + double *cpy = bc->c0py; + double *cpz = bc->c0pz; + double *b01 = bc->b01; + double xkxl = envs->rkrl[0]; + double ykyl = envs->rkrl[1]; + double zkzl = envs->rkrl[2]; + g[0] = 1; + g[1] = 1; + g[2] = 1; + g[3] = 1; + g[8] = cpx[0]; + g[9] = cpx[1]; + g[10] = cpx[2]; + g[11] = cpx[3]; + g[16] = cpx[0] * cpx[0] + b01[0]; + g[17] = cpx[1] * cpx[1] + b01[1]; + g[18] = cpx[2] * cpx[2] + b01[2]; + g[19] = cpx[3] * cpx[3] + b01[3]; + g[20] = g[16] * (xkxl + cpx[0]) + cpx[0] * 2 * b01[0]; + g[21] = g[17] * (xkxl + cpx[1]) + cpx[1] * 2 * b01[1]; + g[22] = g[18] * (xkxl + cpx[2]) + cpx[2] * 2 * b01[2]; + g[23] = g[19] * (xkxl + cpx[3]) + cpx[3] * 2 * b01[3]; + g[12] = cpx[0] * (xkxl + cpx[0]) + b01[0]; + g[13] = cpx[1] * (xkxl + cpx[1]) + b01[1]; + g[14] = cpx[2] * (xkxl + cpx[2]) + b01[2]; + g[15] = cpx[3] * (xkxl + cpx[3]) + b01[3]; + g[4] = xkxl + cpx[0]; + g[5] = xkxl + cpx[1]; + g[6] = xkxl + cpx[2]; + g[7] = xkxl + cpx[3]; + g[32] = 1; + g[33] = 1; + g[34] = 1; + g[35] = 1; + g[40] = cpy[0]; + g[41] = cpy[1]; + g[42] = cpy[2]; + g[43] = cpy[3]; + g[48] = cpy[0] * cpy[0] + b01[0]; + g[49] = cpy[1] * cpy[1] + b01[1]; + g[50] = cpy[2] * cpy[2] + b01[2]; + g[51] = cpy[3] * cpy[3] + b01[3]; + g[52] = g[48] * (ykyl + cpy[0]) + cpy[0] * 2 * b01[0]; + g[53] = g[49] * (ykyl + cpy[1]) + cpy[1] * 2 * b01[1]; + g[54] = g[50] * (ykyl + cpy[2]) + cpy[2] * 2 * b01[2]; + g[55] = g[51] * (ykyl + cpy[3]) + cpy[3] * 2 * b01[3]; + g[44] = cpy[0] * (ykyl + cpy[0]) + b01[0]; + g[45] = cpy[1] * (ykyl + cpy[1]) + b01[1]; + g[46] = cpy[2] * (ykyl + cpy[2]) + b01[2]; + g[47] = cpy[3] * (ykyl + cpy[3]) + b01[3]; + g[36] = ykyl + cpy[0]; + g[37] = ykyl + cpy[1]; + g[38] = ykyl + cpy[2]; + g[39] = ykyl + cpy[3]; + + + + + g[72] = cpz[0] * g[64]; + g[73] = cpz[1] * g[65]; + g[74] = cpz[2] * g[66]; + g[75] = cpz[3] * g[67]; + g[80] = cpz[0] * g[72] + b01[0] * g[64]; + g[81] = cpz[1] * g[73] + b01[1] * g[65]; + g[82] = cpz[2] * g[74] + b01[2] * g[66]; + g[83] = cpz[3] * g[75] + b01[3] * g[67]; + g[84] = g[80] * (zkzl + cpz[0]) + 2 * b01[0] * g[72]; + g[85] = g[81] * (zkzl + cpz[1]) + 2 * b01[1] * g[73]; + g[86] = g[82] * (zkzl + cpz[2]) + 2 * b01[2] * g[74]; + g[87] = g[83] * (zkzl + cpz[3]) + 2 * b01[3] * g[75]; + g[76] = g[72] * (zkzl + cpz[0]) + b01[0] * g[64]; + g[77] = g[73] * (zkzl + cpz[1]) + b01[1] * g[65]; + g[78] = g[74] * (zkzl + cpz[2]) + b01[2] * g[66]; + g[79] = g[75] * (zkzl + cpz[3]) + b01[3] * g[67]; + g[68] = g[64] * (zkzl + cpz[0]); + g[69] = g[65] * (zkzl + cpz[1]); + g[70] = g[66] * (zkzl + cpz[2]); + g[71] = g[67] * (zkzl + cpz[3]); +} + +static inline void _srg0_2d4d_0020(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +{ + double *cpx = bc->c0px; + double *cpy = bc->c0py; + double *cpz = bc->c0pz; + double *b01 = bc->b01; + g[0] = 1; + g[1] = 1; + g[2] = 1; + g[3] = 1; + g[4] = cpx[0]; + g[5] = cpx[1]; + g[6] = cpx[2]; + g[7] = cpx[3]; + g[8] = cpx[0] * cpx[0] + b01[0]; + g[9] = cpx[1] * cpx[1] + b01[1]; + g[10] = cpx[2] * cpx[2] + b01[2]; + g[11] = cpx[3] * cpx[3] + b01[3]; + g[12] = 1; + g[13] = 1; + g[14] = 1; + g[15] = 1; + g[16] = cpy[0]; + g[17] = cpy[1]; + g[18] = cpy[2]; + g[19] = cpy[3]; + g[20] = cpy[0] * cpy[0] + b01[0]; + g[21] = cpy[1] * cpy[1] + b01[1]; + g[22] = cpy[2] * cpy[2] + b01[2]; + g[23] = cpy[3] * cpy[3] + b01[3]; + + + + + g[28] = cpz[0] * g[24]; + g[29] = cpz[1] * g[25]; + g[30] = cpz[2] * g[26]; + g[31] = cpz[3] * g[27]; + g[32] = cpz[0] * g[28] + b01[0] * g[24]; + g[33] = cpz[1] * g[29] + b01[1] * g[25]; + g[34] = cpz[2] * g[30] + b01[2] * g[26]; + g[35] = cpz[3] * g[31] + b01[3] * g[27]; +} + +static inline void _srg0_2d4d_0021(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +{ + double *cpx = bc->c0px; + double *cpy = bc->c0py; + double *cpz = bc->c0pz; + double *b01 = bc->b01; + double xkxl = envs->rkrl[0]; + double ykyl = envs->rkrl[1]; + double zkzl = envs->rkrl[2]; + g[0] = 1; + g[1] = 1; + g[2] = 1; + g[3] = 1; + g[4] = cpx[0]; + g[5] = cpx[1]; + g[6] = cpx[2]; + g[7] = cpx[3]; + g[8] = cpx[0] * cpx[0] + b01[0]; + g[9] = cpx[1] * cpx[1] + b01[1]; + g[10] = cpx[2] * cpx[2] + b01[2]; + g[11] = cpx[3] * cpx[3] + b01[3]; + g[16] = xkxl + cpx[0]; + g[17] = xkxl + cpx[1]; + g[18] = xkxl + cpx[2]; + g[19] = xkxl + cpx[3]; + g[20] = cpx[0] * (xkxl + cpx[0]) + b01[0]; + g[21] = cpx[1] * (xkxl + cpx[1]) + b01[1]; + g[22] = cpx[2] * (xkxl + cpx[2]) + b01[2]; + g[23] = cpx[3] * (xkxl + cpx[3]) + b01[3]; + g[24] = g[8] * (xkxl + cpx[0]) + cpx[0] * 2 * b01[0]; + g[25] = g[9] * (xkxl + cpx[1]) + cpx[1] * 2 * b01[1]; + g[26] = g[10] * (xkxl + cpx[2]) + cpx[2] * 2 * b01[2]; + g[27] = g[11] * (xkxl + cpx[3]) + cpx[3] * 2 * b01[3]; + g[32] = 1; + g[33] = 1; + g[34] = 1; + g[35] = 1; + g[36] = cpy[0]; + g[37] = cpy[1]; + g[38] = cpy[2]; + g[39] = cpy[3]; + g[40] = cpy[0] * cpy[0] + b01[0]; + g[41] = cpy[1] * cpy[1] + b01[1]; + g[42] = cpy[2] * cpy[2] + b01[2]; + g[43] = cpy[3] * cpy[3] + b01[3]; + g[48] = ykyl + cpy[0]; + g[49] = ykyl + cpy[1]; + g[50] = ykyl + cpy[2]; + g[51] = ykyl + cpy[3]; + g[52] = cpy[0] * (ykyl + cpy[0]) + b01[0]; + g[53] = cpy[1] * (ykyl + cpy[1]) + b01[1]; + g[54] = cpy[2] * (ykyl + cpy[2]) + b01[2]; + g[55] = cpy[3] * (ykyl + cpy[3]) + b01[3]; + g[56] = g[40] * (ykyl + cpy[0]) + cpy[0] * 2 * b01[0]; + g[57] = g[41] * (ykyl + cpy[1]) + cpy[1] * 2 * b01[1]; + g[58] = g[42] * (ykyl + cpy[2]) + cpy[2] * 2 * b01[2]; + g[59] = g[43] * (ykyl + cpy[3]) + cpy[3] * 2 * b01[3]; + + + + + g[68] = cpz[0] * g[64]; + g[69] = cpz[1] * g[65]; + g[70] = cpz[2] * g[66]; + g[71] = cpz[3] * g[67]; + g[72] = cpz[0] * g[68] + b01[0] * g[64]; + g[73] = cpz[1] * g[69] + b01[1] * g[65]; + g[74] = cpz[2] * g[70] + b01[2] * g[66]; + g[75] = cpz[3] * g[71] + b01[3] * g[67]; + g[80] = g[64] * (zkzl + cpz[0]); + g[81] = g[65] * (zkzl + cpz[1]); + g[82] = g[66] * (zkzl + cpz[2]); + g[83] = g[67] * (zkzl + cpz[3]); + g[84] = g[68] * (zkzl + cpz[0]) + b01[0] * g[64]; + g[85] = g[69] * (zkzl + cpz[1]) + b01[1] * g[65]; + g[86] = g[70] * (zkzl + cpz[2]) + b01[2] * g[66]; + g[87] = g[71] * (zkzl + cpz[3]) + b01[3] * g[67]; + g[88] = g[72] * (zkzl + cpz[0]) + 2 * b01[0] * g[68]; + g[89] = g[73] * (zkzl + cpz[1]) + 2 * b01[1] * g[69]; + g[90] = g[74] * (zkzl + cpz[2]) + 2 * b01[2] * g[70]; + g[91] = g[75] * (zkzl + cpz[3]) + 2 * b01[3] * g[71]; +} + +static inline void _srg0_2d4d_0030(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +{ + double *cpx = bc->c0px; + double *cpy = bc->c0py; + double *cpz = bc->c0pz; + double *b01 = bc->b01; + g[0] = 1; + g[1] = 1; + g[2] = 1; + g[3] = 1; + g[4] = cpx[0]; + g[5] = cpx[1]; + g[6] = cpx[2]; + g[7] = cpx[3]; + g[8] = cpx[0] * cpx[0] + b01[0]; + g[9] = cpx[1] * cpx[1] + b01[1]; + g[10] = cpx[2] * cpx[2] + b01[2]; + g[11] = cpx[3] * cpx[3] + b01[3]; + g[12] = cpx[0] * (g[8] + 2 * b01[0]); + g[13] = cpx[1] * (g[9] + 2 * b01[1]); + g[14] = cpx[2] * (g[10] + 2 * b01[2]); + g[15] = cpx[3] * (g[11] + 2 * b01[3]); + g[16] = 1; + g[17] = 1; + g[18] = 1; + g[19] = 1; + g[20] = cpy[0]; + g[21] = cpy[1]; + g[22] = cpy[2]; + g[23] = cpy[3]; + g[24] = cpy[0] * cpy[0] + b01[0]; + g[25] = cpy[1] * cpy[1] + b01[1]; + g[26] = cpy[2] * cpy[2] + b01[2]; + g[27] = cpy[3] * cpy[3] + b01[3]; + g[28] = cpy[0] * (g[24] + 2 * b01[0]); + g[29] = cpy[1] * (g[25] + 2 * b01[1]); + g[30] = cpy[2] * (g[26] + 2 * b01[2]); + g[31] = cpy[3] * (g[27] + 2 * b01[3]); + + + + + g[36] = cpz[0] * g[32]; + g[37] = cpz[1] * g[33]; + g[38] = cpz[2] * g[34]; + g[39] = cpz[3] * g[35]; + g[40] = cpz[0] * g[36] + b01[0] * g[32]; + g[41] = cpz[1] * g[37] + b01[1] * g[33]; + g[42] = cpz[2] * g[38] + b01[2] * g[34]; + g[43] = cpz[3] * g[39] + b01[3] * g[35]; + g[44] = cpz[0] * g[40] + 2 * b01[0] * g[36]; + g[45] = cpz[1] * g[41] + 2 * b01[1] * g[37]; + g[46] = cpz[2] * g[42] + 2 * b01[2] * g[38]; + g[47] = cpz[3] * g[43] + 2 * b01[3] * g[39]; +} + +static inline void _srg0_2d4d_0100(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +{ + double *c0x = bc->c00x; + double *c0y = bc->c00y; + double *c0z = bc->c00z; + g[0] = 1; + g[1] = 1; + g[2] = c0x[0]; + g[3] = c0x[1]; + g[4] = 1; + g[5] = 1; + g[6] = c0y[0]; + g[7] = c0y[1]; + + + g[10] = c0z[0] * g[8]; + g[11] = c0z[1] * g[9]; +} + +static inline void _srg0_2d4d_0101(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +{ + double *c0x = bc->c00x; + double *c0y = bc->c00y; + double *c0z = bc->c00z; + double *cpx = bc->c0px; + double *cpy = bc->c0py; + double *cpz = bc->c0pz; + double *b00 = bc->b00; + g[0] = 1; + g[1] = 1; + g[2] = 1; + g[3] = 1; + g[4] = cpx[0]; + g[5] = cpx[1]; + g[6] = cpx[2]; + g[7] = cpx[3]; + g[8] = c0x[0]; + g[9] = c0x[1]; + g[10] = c0x[2]; + g[11] = c0x[3]; + g[12] = cpx[0] * c0x[0] + b00[0]; + g[13] = cpx[1] * c0x[1] + b00[1]; + g[14] = cpx[2] * c0x[2] + b00[2]; + g[15] = cpx[3] * c0x[3] + b00[3]; + g[16] = 1; + g[17] = 1; + g[18] = 1; + g[19] = 1; + g[20] = cpy[0]; + g[21] = cpy[1]; + g[22] = cpy[2]; + g[23] = cpy[3]; + g[24] = c0y[0]; + g[25] = c0y[1]; + g[26] = c0y[2]; + g[27] = c0y[3]; + g[28] = cpy[0] * c0y[0] + b00[0]; + g[29] = cpy[1] * c0y[1] + b00[1]; + g[30] = cpy[2] * c0y[2] + b00[2]; + g[31] = cpy[3] * c0y[3] + b00[3]; + + + + + g[36] = cpz[0] * g[32]; + g[37] = cpz[1] * g[33]; + g[38] = cpz[2] * g[34]; + g[39] = cpz[3] * g[35]; + g[40] = c0z[0] * g[32]; + g[41] = c0z[1] * g[33]; + g[42] = c0z[2] * g[34]; + g[43] = c0z[3] * g[35]; + g[44] = cpz[0] * g[40] + b00[0] * g[32]; + g[45] = cpz[1] * g[41] + b00[1] * g[33]; + g[46] = cpz[2] * g[42] + b00[2] * g[34]; + g[47] = cpz[3] * g[43] + b00[3] * g[35]; +} + +static inline void _srg0_2d4d_0102(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +{ + double *c0x = bc->c00x; + double *c0y = bc->c00y; + double *c0z = bc->c00z; + double *cpx = bc->c0px; + double *cpy = bc->c0py; + double *cpz = bc->c0pz; + double *b00 = bc->b00; + double *b01 = bc->b01; + g[0] = 1; + g[1] = 1; + g[2] = 1; + g[3] = 1; + g[4] = cpx[0]; + g[5] = cpx[1]; + g[6] = cpx[2]; + g[7] = cpx[3]; + g[12] = c0x[0]; + g[13] = c0x[1]; + g[14] = c0x[2]; + g[15] = c0x[3]; + g[8] = cpx[0] * cpx[0] + b01[0]; + g[9] = cpx[1] * cpx[1] + b01[1]; + g[10] = cpx[2] * cpx[2] + b01[2]; + g[11] = cpx[3] * cpx[3] + b01[3]; + g[16] = cpx[0] * c0x[0] + b00[0]; + g[17] = cpx[1] * c0x[1] + b00[1]; + g[18] = cpx[2] * c0x[2] + b00[2]; + g[19] = cpx[3] * c0x[3] + b00[3]; + g[20] = cpx[0] * (g[16] + b00[0]) + b01[0] * c0x[0]; + g[21] = cpx[1] * (g[17] + b00[1]) + b01[1] * c0x[1]; + g[22] = cpx[2] * (g[18] + b00[2]) + b01[2] * c0x[2]; + g[23] = cpx[3] * (g[19] + b00[3]) + b01[3] * c0x[3]; + g[24] = 1; + g[25] = 1; + g[26] = 1; + g[27] = 1; + g[28] = cpy[0]; + g[29] = cpy[1]; + g[30] = cpy[2]; + g[31] = cpy[3]; + g[36] = c0y[0]; + g[37] = c0y[1]; + g[38] = c0y[2]; + g[39] = c0y[3]; + g[32] = cpy[0] * cpy[0] + b01[0]; + g[33] = cpy[1] * cpy[1] + b01[1]; + g[34] = cpy[2] * cpy[2] + b01[2]; + g[35] = cpy[3] * cpy[3] + b01[3]; + g[40] = cpy[0] * c0y[0] + b00[0]; + g[41] = cpy[1] * c0y[1] + b00[1]; + g[42] = cpy[2] * c0y[2] + b00[2]; + g[43] = cpy[3] * c0y[3] + b00[3]; + g[44] = cpy[0] * (g[40] + b00[0]) + b01[0] * c0y[0]; + g[45] = cpy[1] * (g[41] + b00[1]) + b01[1] * c0y[1]; + g[46] = cpy[2] * (g[42] + b00[2]) + b01[2] * c0y[2]; + g[47] = cpy[3] * (g[43] + b00[3]) + b01[3] * c0y[3]; + + + + + g[52] = cpz[0] * g[48]; + g[53] = cpz[1] * g[49]; + g[54] = cpz[2] * g[50]; + g[55] = cpz[3] * g[51]; + g[60] = c0z[0] * g[48]; + g[61] = c0z[1] * g[49]; + g[62] = c0z[2] * g[50]; + g[63] = c0z[3] * g[51]; + g[56] = cpz[0] * g[52] + b01[0] * g[48]; + g[57] = cpz[1] * g[53] + b01[1] * g[49]; + g[58] = cpz[2] * g[54] + b01[2] * g[50]; + g[59] = cpz[3] * g[55] + b01[3] * g[51]; + g[64] = cpz[0] * g[60] + b00[0] * g[48]; + g[65] = cpz[1] * g[61] + b00[1] * g[49]; + g[66] = cpz[2] * g[62] + b00[2] * g[50]; + g[67] = cpz[3] * g[63] + b00[3] * g[51]; + g[68] = cpz[0] * g[64] + b01[0] * g[60] + b00[0] * g[52]; + g[69] = cpz[1] * g[65] + b01[1] * g[61] + b00[1] * g[53]; + g[70] = cpz[2] * g[66] + b01[2] * g[62] + b00[2] * g[54]; + g[71] = cpz[3] * g[67] + b01[3] * g[63] + b00[3] * g[55]; +} + +static inline void _srg0_2d4d_0110(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +{ + double *c0x = bc->c00x; + double *c0y = bc->c00y; + double *c0z = bc->c00z; + double *cpx = bc->c0px; + double *cpy = bc->c0py; + double *cpz = bc->c0pz; + double *b00 = bc->b00; + g[0] = 1; + g[1] = 1; + g[2] = 1; + g[3] = 1; + g[4] = cpx[0]; + g[5] = cpx[1]; + g[6] = cpx[2]; + g[7] = cpx[3]; + g[8] = c0x[0]; + g[9] = c0x[1]; + g[10] = c0x[2]; + g[11] = c0x[3]; + g[12] = cpx[0] * c0x[0] + b00[0]; + g[13] = cpx[1] * c0x[1] + b00[1]; + g[14] = cpx[2] * c0x[2] + b00[2]; + g[15] = cpx[3] * c0x[3] + b00[3]; + g[16] = 1; + g[17] = 1; + g[18] = 1; + g[19] = 1; + g[20] = cpy[0]; + g[21] = cpy[1]; + g[22] = cpy[2]; + g[23] = cpy[3]; + g[24] = c0y[0]; + g[25] = c0y[1]; + g[26] = c0y[2]; + g[27] = c0y[3]; + g[28] = cpy[0] * c0y[0] + b00[0]; + g[29] = cpy[1] * c0y[1] + b00[1]; + g[30] = cpy[2] * c0y[2] + b00[2]; + g[31] = cpy[3] * c0y[3] + b00[3]; + + + + + g[36] = cpz[0] * g[32]; + g[37] = cpz[1] * g[33]; + g[38] = cpz[2] * g[34]; + g[39] = cpz[3] * g[35]; + g[40] = c0z[0] * g[32]; + g[41] = c0z[1] * g[33]; + g[42] = c0z[2] * g[34]; + g[43] = c0z[3] * g[35]; + g[44] = cpz[0] * g[40] + b00[0] * g[32]; + g[45] = cpz[1] * g[41] + b00[1] * g[33]; + g[46] = cpz[2] * g[42] + b00[2] * g[34]; + g[47] = cpz[3] * g[43] + b00[3] * g[35]; +} + +static inline void _srg0_2d4d_0111(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +{ + double *c0x = bc->c00x; + double *c0y = bc->c00y; + double *c0z = bc->c00z; + double *cpx = bc->c0px; + double *cpy = bc->c0py; + double *cpz = bc->c0pz; + double *b00 = bc->b00; + double *b01 = bc->b01; + double xkxl = envs->rkrl[0]; + double ykyl = envs->rkrl[1]; + double zkzl = envs->rkrl[2]; + g[0] = 1; + g[1] = 1; + g[2] = 1; + g[3] = 1; + g[24] = c0x[0]; + g[25] = c0x[1]; + g[26] = c0x[2]; + g[27] = c0x[3]; + g[8] = cpx[0]; + g[9] = cpx[1]; + g[10] = cpx[2]; + g[11] = cpx[3]; + g[32] = cpx[0] * c0x[0] + b00[0]; + g[33] = cpx[1] * c0x[1] + b00[1]; + g[34] = cpx[2] * c0x[2] + b00[2]; + g[35] = cpx[3] * c0x[3] + b00[3]; + g[12] = cpx[0] * (xkxl + cpx[0]) + b01[0]; + g[13] = cpx[1] * (xkxl + cpx[1]) + b01[1]; + g[14] = cpx[2] * (xkxl + cpx[2]) + b01[2]; + g[15] = cpx[3] * (xkxl + cpx[3]) + b01[3]; + g[36] = g[32] * (xkxl + cpx[0]) + cpx[0] * b00[0] + b01[0] * c0x[0]; + g[37] = g[33] * (xkxl + cpx[1]) + cpx[1] * b00[1] + b01[1] * c0x[1]; + g[38] = g[34] * (xkxl + cpx[2]) + cpx[2] * b00[2] + b01[2] * c0x[2]; + g[39] = g[35] * (xkxl + cpx[3]) + cpx[3] * b00[3] + b01[3] * c0x[3]; + g[4] = xkxl + cpx[0]; + g[5] = xkxl + cpx[1]; + g[6] = xkxl + cpx[2]; + g[7] = xkxl + cpx[3]; + g[28] = c0x[0] * (xkxl + cpx[0]) + b00[0]; + g[29] = c0x[1] * (xkxl + cpx[1]) + b00[1]; + g[30] = c0x[2] * (xkxl + cpx[2]) + b00[2]; + g[31] = c0x[3] * (xkxl + cpx[3]) + b00[3]; + g[48] = 1; + g[49] = 1; + g[50] = 1; + g[51] = 1; + g[72] = c0y[0]; + g[73] = c0y[1]; + g[74] = c0y[2]; + g[75] = c0y[3]; + g[56] = cpy[0]; + g[57] = cpy[1]; + g[58] = cpy[2]; + g[59] = cpy[3]; + g[80] = cpy[0] * c0y[0] + b00[0]; + g[81] = cpy[1] * c0y[1] + b00[1]; + g[82] = cpy[2] * c0y[2] + b00[2]; + g[83] = cpy[3] * c0y[3] + b00[3]; + g[60] = cpy[0] * (ykyl + cpy[0]) + b01[0]; + g[61] = cpy[1] * (ykyl + cpy[1]) + b01[1]; + g[62] = cpy[2] * (ykyl + cpy[2]) + b01[2]; + g[63] = cpy[3] * (ykyl + cpy[3]) + b01[3]; + g[84] = g[80] * (ykyl + cpy[0]) + cpy[0] * b00[0] + b01[0] * c0y[0]; + g[85] = g[81] * (ykyl + cpy[1]) + cpy[1] * b00[1] + b01[1] * c0y[1]; + g[86] = g[82] * (ykyl + cpy[2]) + cpy[2] * b00[2] + b01[2] * c0y[2]; + g[87] = g[83] * (ykyl + cpy[3]) + cpy[3] * b00[3] + b01[3] * c0y[3]; + g[52] = ykyl + cpy[0]; + g[53] = ykyl + cpy[1]; + g[54] = ykyl + cpy[2]; + g[55] = ykyl + cpy[3]; + g[76] = c0y[0] * (ykyl + cpy[0]) + b00[0]; + g[77] = c0y[1] * (ykyl + cpy[1]) + b00[1]; + g[78] = c0y[2] * (ykyl + cpy[2]) + b00[2]; + g[79] = c0y[3] * (ykyl + cpy[3]) + b00[3]; + + + + + g[120] = c0z[0] * g[96]; + g[121] = c0z[1] * g[97]; + g[122] = c0z[2] * g[98]; + g[123] = c0z[3] * g[99]; + g[104] = cpz[0] * g[96]; + g[105] = cpz[1] * g[97]; + g[106] = cpz[2] * g[98]; + g[107] = cpz[3] * g[99]; + g[128] = cpz[0] * g[120] + b00[0] * g[96]; + g[129] = cpz[1] * g[121] + b00[1] * g[97]; + g[130] = cpz[2] * g[122] + b00[2] * g[98]; + g[131] = cpz[3] * g[123] + b00[3] * g[99]; + g[108] = g[104] * (zkzl + cpz[0]) + b01[0] * g[96]; + g[109] = g[105] * (zkzl + cpz[1]) + b01[1] * g[97]; + g[110] = g[106] * (zkzl + cpz[2]) + b01[2] * g[98]; + g[111] = g[107] * (zkzl + cpz[3]) + b01[3] * g[99]; + g[132] = g[128] * (zkzl + cpz[0]) + b01[0] * g[120] + b00[0] * g[104]; + g[133] = g[129] * (zkzl + cpz[1]) + b01[1] * g[121] + b00[1] * g[105]; + g[134] = g[130] * (zkzl + cpz[2]) + b01[2] * g[122] + b00[2] * g[106]; + g[135] = g[131] * (zkzl + cpz[3]) + b01[3] * g[123] + b00[3] * g[107]; + g[100] = g[96] * (zkzl + cpz[0]); + g[101] = g[97] * (zkzl + cpz[1]); + g[102] = g[98] * (zkzl + cpz[2]); + g[103] = g[99] * (zkzl + cpz[3]); + g[124] = g[120] * (zkzl + cpz[0]) + b00[0] * g[96]; + g[125] = g[121] * (zkzl + cpz[1]) + b00[1] * g[97]; + g[126] = g[122] * (zkzl + cpz[2]) + b00[2] * g[98]; + g[127] = g[123] * (zkzl + cpz[3]) + b00[3] * g[99]; +} + +static inline void _srg0_2d4d_0120(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +{ + double *c0x = bc->c00x; + double *c0y = bc->c00y; + double *c0z = bc->c00z; + double *cpx = bc->c0px; + double *cpy = bc->c0py; + double *cpz = bc->c0pz; + double *b00 = bc->b00; + double *b01 = bc->b01; + g[0] = 1; + g[1] = 1; + g[2] = 1; + g[3] = 1; + g[4] = cpx[0]; + g[5] = cpx[1]; + g[6] = cpx[2]; + g[7] = cpx[3]; + g[12] = c0x[0]; + g[13] = c0x[1]; + g[14] = c0x[2]; + g[15] = c0x[3]; + g[8] = cpx[0] * cpx[0] + b01[0]; + g[9] = cpx[1] * cpx[1] + b01[1]; + g[10] = cpx[2] * cpx[2] + b01[2]; + g[11] = cpx[3] * cpx[3] + b01[3]; + g[16] = cpx[0] * c0x[0] + b00[0]; + g[17] = cpx[1] * c0x[1] + b00[1]; + g[18] = cpx[2] * c0x[2] + b00[2]; + g[19] = cpx[3] * c0x[3] + b00[3]; + g[20] = cpx[0] * (g[16] + b00[0]) + b01[0] * c0x[0]; + g[21] = cpx[1] * (g[17] + b00[1]) + b01[1] * c0x[1]; + g[22] = cpx[2] * (g[18] + b00[2]) + b01[2] * c0x[2]; + g[23] = cpx[3] * (g[19] + b00[3]) + b01[3] * c0x[3]; + g[24] = 1; + g[25] = 1; + g[26] = 1; + g[27] = 1; + g[28] = cpy[0]; + g[29] = cpy[1]; + g[30] = cpy[2]; + g[31] = cpy[3]; + g[36] = c0y[0]; + g[37] = c0y[1]; + g[38] = c0y[2]; + g[39] = c0y[3]; + g[32] = cpy[0] * cpy[0] + b01[0]; + g[33] = cpy[1] * cpy[1] + b01[1]; + g[34] = cpy[2] * cpy[2] + b01[2]; + g[35] = cpy[3] * cpy[3] + b01[3]; + g[40] = cpy[0] * c0y[0] + b00[0]; + g[41] = cpy[1] * c0y[1] + b00[1]; + g[42] = cpy[2] * c0y[2] + b00[2]; + g[43] = cpy[3] * c0y[3] + b00[3]; + g[44] = cpy[0] * (g[40] + b00[0]) + b01[0] * c0y[0]; + g[45] = cpy[1] * (g[41] + b00[1]) + b01[1] * c0y[1]; + g[46] = cpy[2] * (g[42] + b00[2]) + b01[2] * c0y[2]; + g[47] = cpy[3] * (g[43] + b00[3]) + b01[3] * c0y[3]; + + + + + g[52] = cpz[0] * g[48]; + g[53] = cpz[1] * g[49]; + g[54] = cpz[2] * g[50]; + g[55] = cpz[3] * g[51]; + g[60] = c0z[0] * g[48]; + g[61] = c0z[1] * g[49]; + g[62] = c0z[2] * g[50]; + g[63] = c0z[3] * g[51]; + g[56] = cpz[0] * g[52] + b01[0] * g[48]; + g[57] = cpz[1] * g[53] + b01[1] * g[49]; + g[58] = cpz[2] * g[54] + b01[2] * g[50]; + g[59] = cpz[3] * g[55] + b01[3] * g[51]; + g[64] = cpz[0] * g[60] + b00[0] * g[48]; + g[65] = cpz[1] * g[61] + b00[1] * g[49]; + g[66] = cpz[2] * g[62] + b00[2] * g[50]; + g[67] = cpz[3] * g[63] + b00[3] * g[51]; + g[68] = cpz[0] * g[64] + b01[0] * g[60] + b00[0] * g[52]; + g[69] = cpz[1] * g[65] + b01[1] * g[61] + b00[1] * g[53]; + g[70] = cpz[2] * g[66] + b01[2] * g[62] + b00[2] * g[54]; + g[71] = cpz[3] * g[67] + b01[3] * g[63] + b00[3] * g[55]; +} + +static inline void _srg0_2d4d_0200(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +{ + double *c0x = bc->c00x; + double *c0y = bc->c00y; + double *c0z = bc->c00z; + double *b10 = bc->b10; + g[0] = 1; + g[1] = 1; + g[2] = 1; + g[3] = 1; + g[4] = c0x[0]; + g[5] = c0x[1]; + g[6] = c0x[2]; + g[7] = c0x[3]; + g[8] = c0x[0] * c0x[0] + b10[0]; + g[9] = c0x[1] * c0x[1] + b10[1]; + g[10] = c0x[2] * c0x[2] + b10[2]; + g[11] = c0x[3] * c0x[3] + b10[3]; + g[12] = 1; + g[13] = 1; + g[14] = 1; + g[15] = 1; + g[16] = c0y[0]; + g[17] = c0y[1]; + g[18] = c0y[2]; + g[19] = c0y[3]; + g[20] = c0y[0] * c0y[0] + b10[0]; + g[21] = c0y[1] * c0y[1] + b10[1]; + g[22] = c0y[2] * c0y[2] + b10[2]; + g[23] = c0y[3] * c0y[3] + b10[3]; + + + + + g[28] = c0z[0] * g[24]; + g[29] = c0z[1] * g[25]; + g[30] = c0z[2] * g[26]; + g[31] = c0z[3] * g[27]; + g[32] = c0z[0] * g[28] + b10[0] * g[24]; + g[33] = c0z[1] * g[29] + b10[1] * g[25]; + g[34] = c0z[2] * g[30] + b10[2] * g[26]; + g[35] = c0z[3] * g[31] + b10[3] * g[27]; +} + +static inline void _srg0_2d4d_0201(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +{ + double *c0x = bc->c00x; + double *c0y = bc->c00y; + double *c0z = bc->c00z; + double *cpx = bc->c0px; + double *cpy = bc->c0py; + double *cpz = bc->c0pz; + double *b00 = bc->b00; + double *b10 = bc->b10; + g[0] = 1; + g[1] = 1; + g[2] = 1; + g[3] = 1; + g[8] = c0x[0]; + g[9] = c0x[1]; + g[10] = c0x[2]; + g[11] = c0x[3]; + g[16] = c0x[0] * c0x[0] + b10[0]; + g[17] = c0x[1] * c0x[1] + b10[1]; + g[18] = c0x[2] * c0x[2] + b10[2]; + g[19] = c0x[3] * c0x[3] + b10[3]; + g[4] = cpx[0]; + g[5] = cpx[1]; + g[6] = cpx[2]; + g[7] = cpx[3]; + g[12] = cpx[0] * c0x[0] + b00[0]; + g[13] = cpx[1] * c0x[1] + b00[1]; + g[14] = cpx[2] * c0x[2] + b00[2]; + g[15] = cpx[3] * c0x[3] + b00[3]; + g[20] = c0x[0] * (g[12] + b00[0]) + b10[0] * cpx[0]; + g[21] = c0x[1] * (g[13] + b00[1]) + b10[1] * cpx[1]; + g[22] = c0x[2] * (g[14] + b00[2]) + b10[2] * cpx[2]; + g[23] = c0x[3] * (g[15] + b00[3]) + b10[3] * cpx[3]; + g[24] = 1; + g[25] = 1; + g[26] = 1; + g[27] = 1; + g[32] = c0y[0]; + g[33] = c0y[1]; + g[34] = c0y[2]; + g[35] = c0y[3]; + g[40] = c0y[0] * c0y[0] + b10[0]; + g[41] = c0y[1] * c0y[1] + b10[1]; + g[42] = c0y[2] * c0y[2] + b10[2]; + g[43] = c0y[3] * c0y[3] + b10[3]; + g[28] = cpy[0]; + g[29] = cpy[1]; + g[30] = cpy[2]; + g[31] = cpy[3]; + g[36] = cpy[0] * c0y[0] + b00[0]; + g[37] = cpy[1] * c0y[1] + b00[1]; + g[38] = cpy[2] * c0y[2] + b00[2]; + g[39] = cpy[3] * c0y[3] + b00[3]; + g[44] = c0y[0] * (g[36] + b00[0]) + b10[0] * cpy[0]; + g[45] = c0y[1] * (g[37] + b00[1]) + b10[1] * cpy[1]; + g[46] = c0y[2] * (g[38] + b00[2]) + b10[2] * cpy[2]; + g[47] = c0y[3] * (g[39] + b00[3]) + b10[3] * cpy[3]; + + + + + g[56] = c0z[0] * g[48]; + g[57] = c0z[1] * g[49]; + g[58] = c0z[2] * g[50]; + g[59] = c0z[3] * g[51]; + g[64] = c0z[0] * g[56] + b10[0] * g[48]; + g[65] = c0z[1] * g[57] + b10[1] * g[49]; + g[66] = c0z[2] * g[58] + b10[2] * g[50]; + g[67] = c0z[3] * g[59] + b10[3] * g[51]; + g[52] = cpz[0] * g[48]; + g[53] = cpz[1] * g[49]; + g[54] = cpz[2] * g[50]; + g[55] = cpz[3] * g[51]; + g[60] = cpz[0] * g[56] + b00[0] * g[48]; + g[61] = cpz[1] * g[57] + b00[1] * g[49]; + g[62] = cpz[2] * g[58] + b00[2] * g[50]; + g[63] = cpz[3] * g[59] + b00[3] * g[51]; + g[68] = c0z[0] * g[60] + b10[0] * g[52] + b00[0] * g[56]; + g[69] = c0z[1] * g[61] + b10[1] * g[53] + b00[1] * g[57]; + g[70] = c0z[2] * g[62] + b10[2] * g[54] + b00[2] * g[58]; + g[71] = c0z[3] * g[63] + b10[3] * g[55] + b00[3] * g[59]; +} + +static inline void _srg0_2d4d_0210(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +{ + double *c0x = bc->c00x; + double *c0y = bc->c00y; + double *c0z = bc->c00z; + double *cpx = bc->c0px; + double *cpy = bc->c0py; + double *cpz = bc->c0pz; + double *b00 = bc->b00; + double *b10 = bc->b10; + g[0] = 1; + g[1] = 1; + g[2] = 1; + g[3] = 1; + g[4] = cpx[0]; + g[5] = cpx[1]; + g[6] = cpx[2]; + g[7] = cpx[3]; + g[8] = c0x[0]; + g[9] = c0x[1]; + g[10] = c0x[2]; + g[11] = c0x[3]; + g[12] = cpx[0] * c0x[0] + b00[0]; + g[13] = cpx[1] * c0x[1] + b00[1]; + g[14] = cpx[2] * c0x[2] + b00[2]; + g[15] = cpx[3] * c0x[3] + b00[3]; + g[16] = c0x[0] * c0x[0] + b10[0]; + g[17] = c0x[1] * c0x[1] + b10[1]; + g[18] = c0x[2] * c0x[2] + b10[2]; + g[19] = c0x[3] * c0x[3] + b10[3]; + g[20] = c0x[0] * (g[12] + b00[0]) + b10[0] * cpx[0]; + g[21] = c0x[1] * (g[13] + b00[1]) + b10[1] * cpx[1]; + g[22] = c0x[2] * (g[14] + b00[2]) + b10[2] * cpx[2]; + g[23] = c0x[3] * (g[15] + b00[3]) + b10[3] * cpx[3]; + g[24] = 1; + g[25] = 1; + g[26] = 1; + g[27] = 1; + g[28] = cpy[0]; + g[29] = cpy[1]; + g[30] = cpy[2]; + g[31] = cpy[3]; + g[32] = c0y[0]; + g[33] = c0y[1]; + g[34] = c0y[2]; + g[35] = c0y[3]; + g[36] = cpy[0] * c0y[0] + b00[0]; + g[37] = cpy[1] * c0y[1] + b00[1]; + g[38] = cpy[2] * c0y[2] + b00[2]; + g[39] = cpy[3] * c0y[3] + b00[3]; + g[40] = c0y[0] * c0y[0] + b10[0]; + g[41] = c0y[1] * c0y[1] + b10[1]; + g[42] = c0y[2] * c0y[2] + b10[2]; + g[43] = c0y[3] * c0y[3] + b10[3]; + g[44] = c0y[0] * (g[36] + b00[0]) + b10[0] * cpy[0]; + g[45] = c0y[1] * (g[37] + b00[1]) + b10[1] * cpy[1]; + g[46] = c0y[2] * (g[38] + b00[2]) + b10[2] * cpy[2]; + g[47] = c0y[3] * (g[39] + b00[3]) + b10[3] * cpy[3]; + + + + + g[52] = cpz[0] * g[48]; + g[53] = cpz[1] * g[49]; + g[54] = cpz[2] * g[50]; + g[55] = cpz[3] * g[51]; + g[56] = c0z[0] * g[48]; + g[57] = c0z[1] * g[49]; + g[58] = c0z[2] * g[50]; + g[59] = c0z[3] * g[51]; + g[60] = cpz[0] * g[56] + b00[0] * g[48]; + g[61] = cpz[1] * g[57] + b00[1] * g[49]; + g[62] = cpz[2] * g[58] + b00[2] * g[50]; + g[63] = cpz[3] * g[59] + b00[3] * g[51]; + g[64] = c0z[0] * g[56] + b10[0] * g[48]; + g[65] = c0z[1] * g[57] + b10[1] * g[49]; + g[66] = c0z[2] * g[58] + b10[2] * g[50]; + g[67] = c0z[3] * g[59] + b10[3] * g[51]; + g[68] = c0z[0] * g[60] + b10[0] * g[52] + b00[0] * g[56]; + g[69] = c0z[1] * g[61] + b10[1] * g[53] + b00[1] * g[57]; + g[70] = c0z[2] * g[62] + b10[2] * g[54] + b00[2] * g[58]; + g[71] = c0z[3] * g[63] + b10[3] * g[55] + b00[3] * g[59]; +} + +static inline void _srg0_2d4d_0300(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +{ + double *c0x = bc->c00x; + double *c0y = bc->c00y; + double *c0z = bc->c00z; + double *b10 = bc->b10; + g[0] = 1; + g[1] = 1; + g[2] = 1; + g[3] = 1; + g[4] = c0x[0]; + g[5] = c0x[1]; + g[6] = c0x[2]; + g[7] = c0x[3]; + g[8] = c0x[0] * c0x[0] + b10[0]; + g[9] = c0x[1] * c0x[1] + b10[1]; + g[10] = c0x[2] * c0x[2] + b10[2]; + g[11] = c0x[3] * c0x[3] + b10[3]; + g[12] = c0x[0] * (g[8] + 2 * b10[0]); + g[13] = c0x[1] * (g[9] + 2 * b10[1]); + g[14] = c0x[2] * (g[10] + 2 * b10[2]); + g[15] = c0x[3] * (g[11] + 2 * b10[3]); + g[16] = 1; + g[17] = 1; + g[18] = 1; + g[19] = 1; + g[20] = c0y[0]; + g[21] = c0y[1]; + g[22] = c0y[2]; + g[23] = c0y[3]; + g[24] = c0y[0] * c0y[0] + b10[0]; + g[25] = c0y[1] * c0y[1] + b10[1]; + g[26] = c0y[2] * c0y[2] + b10[2]; + g[27] = c0y[3] * c0y[3] + b10[3]; + g[28] = c0y[0] * (g[24] + 2 * b10[0]); + g[29] = c0y[1] * (g[25] + 2 * b10[1]); + g[30] = c0y[2] * (g[26] + 2 * b10[2]); + g[31] = c0y[3] * (g[27] + 2 * b10[3]); + + + + + g[36] = c0z[0] * g[32]; + g[37] = c0z[1] * g[33]; + g[38] = c0z[2] * g[34]; + g[39] = c0z[3] * g[35]; + g[40] = c0z[0] * g[36] + b10[0] * g[32]; + g[41] = c0z[1] * g[37] + b10[1] * g[33]; + g[42] = c0z[2] * g[38] + b10[2] * g[34]; + g[43] = c0z[3] * g[39] + b10[3] * g[35]; + g[44] = c0z[0] * g[40] + 2 * b10[0] * g[36]; + g[45] = c0z[1] * g[41] + 2 * b10[1] * g[37]; + g[46] = c0z[2] * g[42] + 2 * b10[2] * g[38]; + g[47] = c0z[3] * g[43] + 2 * b10[3] * g[39]; +} + +static inline void _srg0_2d4d_1000(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +{ + double *c0x = bc->c00x; + double *c0y = bc->c00y; + double *c0z = bc->c00z; + g[0] = 1; + g[1] = 1; + g[2] = c0x[0]; + g[3] = c0x[1]; + g[4] = 1; + g[5] = 1; + g[6] = c0y[0]; + g[7] = c0y[1]; + + + g[10] = c0z[0] * g[8]; + g[11] = c0z[1] * g[9]; +} + +static inline void _srg0_2d4d_1001(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +{ + double *c0x = bc->c00x; + double *c0y = bc->c00y; + double *c0z = bc->c00z; + double *cpx = bc->c0px; + double *cpy = bc->c0py; + double *cpz = bc->c0pz; + double *b00 = bc->b00; + g[0] = 1; + g[1] = 1; + g[2] = 1; + g[3] = 1; + g[4] = c0x[0]; + g[5] = c0x[1]; + g[6] = c0x[2]; + g[7] = c0x[3]; + g[8] = cpx[0]; + g[9] = cpx[1]; + g[10] = cpx[2]; + g[11] = cpx[3]; + g[12] = cpx[0] * c0x[0] + b00[0]; + g[13] = cpx[1] * c0x[1] + b00[1]; + g[14] = cpx[2] * c0x[2] + b00[2]; + g[15] = cpx[3] * c0x[3] + b00[3]; + g[16] = 1; + g[17] = 1; + g[18] = 1; + g[19] = 1; + g[20] = c0y[0]; + g[21] = c0y[1]; + g[22] = c0y[2]; + g[23] = c0y[3]; + g[24] = cpy[0]; + g[25] = cpy[1]; + g[26] = cpy[2]; + g[27] = cpy[3]; + g[28] = cpy[0] * c0y[0] + b00[0]; + g[29] = cpy[1] * c0y[1] + b00[1]; + g[30] = cpy[2] * c0y[2] + b00[2]; + g[31] = cpy[3] * c0y[3] + b00[3]; + + + + + g[36] = c0z[0] * g[32]; + g[37] = c0z[1] * g[33]; + g[38] = c0z[2] * g[34]; + g[39] = c0z[3] * g[35]; + g[40] = cpz[0] * g[32]; + g[41] = cpz[1] * g[33]; + g[42] = cpz[2] * g[34]; + g[43] = cpz[3] * g[35]; + g[44] = cpz[0] * g[36] + b00[0] * g[32]; + g[45] = cpz[1] * g[37] + b00[1] * g[33]; + g[46] = cpz[2] * g[38] + b00[2] * g[34]; + g[47] = cpz[3] * g[39] + b00[3] * g[35]; +} + +static inline void _srg0_2d4d_1002(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +{ + double *c0x = bc->c00x; + double *c0y = bc->c00y; + double *c0z = bc->c00z; + double *cpx = bc->c0px; + double *cpy = bc->c0py; + double *cpz = bc->c0pz; + double *b00 = bc->b00; + double *b01 = bc->b01; + g[0] = 1; + g[1] = 1; + g[2] = 1; + g[3] = 1; + g[4] = c0x[0]; + g[5] = c0x[1]; + g[6] = c0x[2]; + g[7] = c0x[3]; + g[8] = cpx[0]; + g[9] = cpx[1]; + g[10] = cpx[2]; + g[11] = cpx[3]; + g[12] = cpx[0] * c0x[0] + b00[0]; + g[13] = cpx[1] * c0x[1] + b00[1]; + g[14] = cpx[2] * c0x[2] + b00[2]; + g[15] = cpx[3] * c0x[3] + b00[3]; + g[16] = cpx[0] * cpx[0] + b01[0]; + g[17] = cpx[1] * cpx[1] + b01[1]; + g[18] = cpx[2] * cpx[2] + b01[2]; + g[19] = cpx[3] * cpx[3] + b01[3]; + g[20] = cpx[0] * (g[12] + b00[0]) + b01[0] * c0x[0]; + g[21] = cpx[1] * (g[13] + b00[1]) + b01[1] * c0x[1]; + g[22] = cpx[2] * (g[14] + b00[2]) + b01[2] * c0x[2]; + g[23] = cpx[3] * (g[15] + b00[3]) + b01[3] * c0x[3]; + g[24] = 1; + g[25] = 1; + g[26] = 1; + g[27] = 1; + g[28] = c0y[0]; + g[29] = c0y[1]; + g[30] = c0y[2]; + g[31] = c0y[3]; + g[32] = cpy[0]; + g[33] = cpy[1]; + g[34] = cpy[2]; + g[35] = cpy[3]; + g[36] = cpy[0] * c0y[0] + b00[0]; + g[37] = cpy[1] * c0y[1] + b00[1]; + g[38] = cpy[2] * c0y[2] + b00[2]; + g[39] = cpy[3] * c0y[3] + b00[3]; + g[40] = cpy[0] * cpy[0] + b01[0]; + g[41] = cpy[1] * cpy[1] + b01[1]; + g[42] = cpy[2] * cpy[2] + b01[2]; + g[43] = cpy[3] * cpy[3] + b01[3]; + g[44] = cpy[0] * (g[36] + b00[0]) + b01[0] * c0y[0]; + g[45] = cpy[1] * (g[37] + b00[1]) + b01[1] * c0y[1]; + g[46] = cpy[2] * (g[38] + b00[2]) + b01[2] * c0y[2]; + g[47] = cpy[3] * (g[39] + b00[3]) + b01[3] * c0y[3]; + + + + + g[52] = c0z[0] * g[48]; + g[53] = c0z[1] * g[49]; + g[54] = c0z[2] * g[50]; + g[55] = c0z[3] * g[51]; + g[56] = cpz[0] * g[48]; + g[57] = cpz[1] * g[49]; + g[58] = cpz[2] * g[50]; + g[59] = cpz[3] * g[51]; + g[60] = cpz[0] * g[52] + b00[0] * g[48]; + g[61] = cpz[1] * g[53] + b00[1] * g[49]; + g[62] = cpz[2] * g[54] + b00[2] * g[50]; + g[63] = cpz[3] * g[55] + b00[3] * g[51]; + g[64] = cpz[0] * g[56] + b01[0] * g[48]; + g[65] = cpz[1] * g[57] + b01[1] * g[49]; + g[66] = cpz[2] * g[58] + b01[2] * g[50]; + g[67] = cpz[3] * g[59] + b01[3] * g[51]; + g[68] = cpz[0] * g[60] + b01[0] * g[52] + b00[0] * g[56]; + g[69] = cpz[1] * g[61] + b01[1] * g[53] + b00[1] * g[57]; + g[70] = cpz[2] * g[62] + b01[2] * g[54] + b00[2] * g[58]; + g[71] = cpz[3] * g[63] + b01[3] * g[55] + b00[3] * g[59]; +} + +static inline void _srg0_2d4d_1010(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +{ + double *c0x = bc->c00x; + double *c0y = bc->c00y; + double *c0z = bc->c00z; + double *cpx = bc->c0px; + double *cpy = bc->c0py; + double *cpz = bc->c0pz; + double *b00 = bc->b00; + g[0] = 1; + g[1] = 1; + g[2] = 1; + g[3] = 1; + g[4] = c0x[0]; + g[5] = c0x[1]; + g[6] = c0x[2]; + g[7] = c0x[3]; + g[8] = cpx[0]; + g[9] = cpx[1]; + g[10] = cpx[2]; + g[11] = cpx[3]; + g[12] = cpx[0] * c0x[0] + b00[0]; + g[13] = cpx[1] * c0x[1] + b00[1]; + g[14] = cpx[2] * c0x[2] + b00[2]; + g[15] = cpx[3] * c0x[3] + b00[3]; + g[16] = 1; + g[17] = 1; + g[18] = 1; + g[19] = 1; + g[20] = c0y[0]; + g[21] = c0y[1]; + g[22] = c0y[2]; + g[23] = c0y[3]; + g[24] = cpy[0]; + g[25] = cpy[1]; + g[26] = cpy[2]; + g[27] = cpy[3]; + g[28] = cpy[0] * c0y[0] + b00[0]; + g[29] = cpy[1] * c0y[1] + b00[1]; + g[30] = cpy[2] * c0y[2] + b00[2]; + g[31] = cpy[3] * c0y[3] + b00[3]; + + + + + g[36] = c0z[0] * g[32]; + g[37] = c0z[1] * g[33]; + g[38] = c0z[2] * g[34]; + g[39] = c0z[3] * g[35]; + g[40] = cpz[0] * g[32]; + g[41] = cpz[1] * g[33]; + g[42] = cpz[2] * g[34]; + g[43] = cpz[3] * g[35]; + g[44] = cpz[0] * g[36] + b00[0] * g[32]; + g[45] = cpz[1] * g[37] + b00[1] * g[33]; + g[46] = cpz[2] * g[38] + b00[2] * g[34]; + g[47] = cpz[3] * g[39] + b00[3] * g[35]; +} + +static inline void _srg0_2d4d_1011(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +{ + double *c0x = bc->c00x; + double *c0y = bc->c00y; + double *c0z = bc->c00z; + double *cpx = bc->c0px; + double *cpy = bc->c0py; + double *cpz = bc->c0pz; + double *b00 = bc->b00; + double *b01 = bc->b01; + double xkxl = envs->rkrl[0]; + double ykyl = envs->rkrl[1]; + double zkzl = envs->rkrl[2]; + g[0] = 1; + g[1] = 1; + g[2] = 1; + g[3] = 1; + g[4] = c0x[0]; + g[5] = c0x[1]; + g[6] = c0x[2]; + g[7] = c0x[3]; + g[16] = cpx[0]; + g[17] = cpx[1]; + g[18] = cpx[2]; + g[19] = cpx[3]; + g[20] = cpx[0] * c0x[0] + b00[0]; + g[21] = cpx[1] * c0x[1] + b00[1]; + g[22] = cpx[2] * c0x[2] + b00[2]; + g[23] = cpx[3] * c0x[3] + b00[3]; + g[24] = cpx[0] * (xkxl + cpx[0]) + b01[0]; + g[25] = cpx[1] * (xkxl + cpx[1]) + b01[1]; + g[26] = cpx[2] * (xkxl + cpx[2]) + b01[2]; + g[27] = cpx[3] * (xkxl + cpx[3]) + b01[3]; + g[28] = g[20] * (xkxl + cpx[0]) + cpx[0] * b00[0] + b01[0] * c0x[0]; + g[29] = g[21] * (xkxl + cpx[1]) + cpx[1] * b00[1] + b01[1] * c0x[1]; + g[30] = g[22] * (xkxl + cpx[2]) + cpx[2] * b00[2] + b01[2] * c0x[2]; + g[31] = g[23] * (xkxl + cpx[3]) + cpx[3] * b00[3] + b01[3] * c0x[3]; + g[8] = xkxl + cpx[0]; + g[9] = xkxl + cpx[1]; + g[10] = xkxl + cpx[2]; + g[11] = xkxl + cpx[3]; + g[12] = c0x[0] * (xkxl + cpx[0]) + b00[0]; + g[13] = c0x[1] * (xkxl + cpx[1]) + b00[1]; + g[14] = c0x[2] * (xkxl + cpx[2]) + b00[2]; + g[15] = c0x[3] * (xkxl + cpx[3]) + b00[3]; + g[48] = 1; + g[49] = 1; + g[50] = 1; + g[51] = 1; + g[52] = c0y[0]; + g[53] = c0y[1]; + g[54] = c0y[2]; + g[55] = c0y[3]; + g[64] = cpy[0]; + g[65] = cpy[1]; + g[66] = cpy[2]; + g[67] = cpy[3]; + g[68] = cpy[0] * c0y[0] + b00[0]; + g[69] = cpy[1] * c0y[1] + b00[1]; + g[70] = cpy[2] * c0y[2] + b00[2]; + g[71] = cpy[3] * c0y[3] + b00[3]; + g[72] = cpy[0] * (ykyl + cpy[0]) + b01[0]; + g[73] = cpy[1] * (ykyl + cpy[1]) + b01[1]; + g[74] = cpy[2] * (ykyl + cpy[2]) + b01[2]; + g[75] = cpy[3] * (ykyl + cpy[3]) + b01[3]; + g[76] = g[68] * (ykyl + cpy[0]) + cpy[0] * b00[0] + b01[0] * c0y[0]; + g[77] = g[69] * (ykyl + cpy[1]) + cpy[1] * b00[1] + b01[1] * c0y[1]; + g[78] = g[70] * (ykyl + cpy[2]) + cpy[2] * b00[2] + b01[2] * c0y[2]; + g[79] = g[71] * (ykyl + cpy[3]) + cpy[3] * b00[3] + b01[3] * c0y[3]; + g[56] = ykyl + cpy[0]; + g[57] = ykyl + cpy[1]; + g[58] = ykyl + cpy[2]; + g[59] = ykyl + cpy[3]; + g[60] = c0y[0] * (ykyl + cpy[0]) + b00[0]; + g[61] = c0y[1] * (ykyl + cpy[1]) + b00[1]; + g[62] = c0y[2] * (ykyl + cpy[2]) + b00[2]; + g[63] = c0y[3] * (ykyl + cpy[3]) + b00[3]; + + + + + g[100] = c0z[0] * g[96]; + g[101] = c0z[1] * g[97]; + g[102] = c0z[2] * g[98]; + g[103] = c0z[3] * g[99]; + g[112] = cpz[0] * g[96]; + g[113] = cpz[1] * g[97]; + g[114] = cpz[2] * g[98]; + g[115] = cpz[3] * g[99]; + g[116] = cpz[0] * g[100] + b00[0] * g[96]; + g[117] = cpz[1] * g[101] + b00[1] * g[97]; + g[118] = cpz[2] * g[102] + b00[2] * g[98]; + g[119] = cpz[3] * g[103] + b00[3] * g[99]; + g[120] = g[112] * (zkzl + cpz[0]) + b01[0] * g[96]; + g[121] = g[113] * (zkzl + cpz[1]) + b01[1] * g[97]; + g[122] = g[114] * (zkzl + cpz[2]) + b01[2] * g[98]; + g[123] = g[115] * (zkzl + cpz[3]) + b01[3] * g[99]; + g[124] = g[116] * (zkzl + cpz[0]) + b01[0] * g[100] + b00[0] * g[112]; + g[125] = g[117] * (zkzl + cpz[1]) + b01[1] * g[101] + b00[1] * g[113]; + g[126] = g[118] * (zkzl + cpz[2]) + b01[2] * g[102] + b00[2] * g[114]; + g[127] = g[119] * (zkzl + cpz[3]) + b01[3] * g[103] + b00[3] * g[115]; + g[104] = g[96] * (zkzl + cpz[0]); + g[105] = g[97] * (zkzl + cpz[1]); + g[106] = g[98] * (zkzl + cpz[2]); + g[107] = g[99] * (zkzl + cpz[3]); + g[108] = g[100] * (zkzl + cpz[0]) + b00[0] * g[96]; + g[109] = g[101] * (zkzl + cpz[1]) + b00[1] * g[97]; + g[110] = g[102] * (zkzl + cpz[2]) + b00[2] * g[98]; + g[111] = g[103] * (zkzl + cpz[3]) + b00[3] * g[99]; +} + +static inline void _srg0_2d4d_1020(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +{ + double *c0x = bc->c00x; + double *c0y = bc->c00y; + double *c0z = bc->c00z; + double *cpx = bc->c0px; + double *cpy = bc->c0py; + double *cpz = bc->c0pz; + double *b00 = bc->b00; + double *b01 = bc->b01; + g[0] = 1; + g[1] = 1; + g[2] = 1; + g[3] = 1; + g[4] = c0x[0]; + g[5] = c0x[1]; + g[6] = c0x[2]; + g[7] = c0x[3]; + g[8] = cpx[0]; + g[9] = cpx[1]; + g[10] = cpx[2]; + g[11] = cpx[3]; + g[12] = cpx[0] * c0x[0] + b00[0]; + g[13] = cpx[1] * c0x[1] + b00[1]; + g[14] = cpx[2] * c0x[2] + b00[2]; + g[15] = cpx[3] * c0x[3] + b00[3]; + g[16] = cpx[0] * cpx[0] + b01[0]; + g[17] = cpx[1] * cpx[1] + b01[1]; + g[18] = cpx[2] * cpx[2] + b01[2]; + g[19] = cpx[3] * cpx[3] + b01[3]; + g[20] = cpx[0] * (g[12] + b00[0]) + b01[0] * c0x[0]; + g[21] = cpx[1] * (g[13] + b00[1]) + b01[1] * c0x[1]; + g[22] = cpx[2] * (g[14] + b00[2]) + b01[2] * c0x[2]; + g[23] = cpx[3] * (g[15] + b00[3]) + b01[3] * c0x[3]; + g[24] = 1; + g[25] = 1; + g[26] = 1; + g[27] = 1; + g[28] = c0y[0]; + g[29] = c0y[1]; + g[30] = c0y[2]; + g[31] = c0y[3]; + g[32] = cpy[0]; + g[33] = cpy[1]; + g[34] = cpy[2]; + g[35] = cpy[3]; + g[36] = cpy[0] * c0y[0] + b00[0]; + g[37] = cpy[1] * c0y[1] + b00[1]; + g[38] = cpy[2] * c0y[2] + b00[2]; + g[39] = cpy[3] * c0y[3] + b00[3]; + g[40] = cpy[0] * cpy[0] + b01[0]; + g[41] = cpy[1] * cpy[1] + b01[1]; + g[42] = cpy[2] * cpy[2] + b01[2]; + g[43] = cpy[3] * cpy[3] + b01[3]; + g[44] = cpy[0] * (g[36] + b00[0]) + b01[0] * c0y[0]; + g[45] = cpy[1] * (g[37] + b00[1]) + b01[1] * c0y[1]; + g[46] = cpy[2] * (g[38] + b00[2]) + b01[2] * c0y[2]; + g[47] = cpy[3] * (g[39] + b00[3]) + b01[3] * c0y[3]; + + + + + g[52] = c0z[0] * g[48]; + g[53] = c0z[1] * g[49]; + g[54] = c0z[2] * g[50]; + g[55] = c0z[3] * g[51]; + g[56] = cpz[0] * g[48]; + g[57] = cpz[1] * g[49]; + g[58] = cpz[2] * g[50]; + g[59] = cpz[3] * g[51]; + g[60] = cpz[0] * g[52] + b00[0] * g[48]; + g[61] = cpz[1] * g[53] + b00[1] * g[49]; + g[62] = cpz[2] * g[54] + b00[2] * g[50]; + g[63] = cpz[3] * g[55] + b00[3] * g[51]; + g[64] = cpz[0] * g[56] + b01[0] * g[48]; + g[65] = cpz[1] * g[57] + b01[1] * g[49]; + g[66] = cpz[2] * g[58] + b01[2] * g[50]; + g[67] = cpz[3] * g[59] + b01[3] * g[51]; + g[68] = cpz[0] * g[60] + b01[0] * g[52] + b00[0] * g[56]; + g[69] = cpz[1] * g[61] + b01[1] * g[53] + b00[1] * g[57]; + g[70] = cpz[2] * g[62] + b01[2] * g[54] + b00[2] * g[58]; + g[71] = cpz[3] * g[63] + b01[3] * g[55] + b00[3] * g[59]; +} + +static inline void _srg0_2d4d_1100(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +{ + double *c0x = bc->c00x; + double *c0y = bc->c00y; + double *c0z = bc->c00z; + double *b10 = bc->b10; + double xixj = envs->rirj[0]; + double yiyj = envs->rirj[1]; + double zizj = envs->rirj[2]; + g[0] = 1; + g[1] = 1; + g[2] = 1; + g[3] = 1; + g[8] = c0x[0]; + g[9] = c0x[1]; + g[10] = c0x[2]; + g[11] = c0x[3]; + g[12] = c0x[0] * (xixj + c0x[0]) + b10[0]; + g[13] = c0x[1] * (xixj + c0x[1]) + b10[1]; + g[14] = c0x[2] * (xixj + c0x[2]) + b10[2]; + g[15] = c0x[3] * (xixj + c0x[3]) + b10[3]; + g[4] = xixj + c0x[0]; + g[5] = xixj + c0x[1]; + g[6] = xixj + c0x[2]; + g[7] = xixj + c0x[3]; + g[24] = 1; + g[25] = 1; + g[26] = 1; + g[27] = 1; + g[32] = c0y[0]; + g[33] = c0y[1]; + g[34] = c0y[2]; + g[35] = c0y[3]; + g[36] = c0y[0] * (yiyj + c0y[0]) + b10[0]; + g[37] = c0y[1] * (yiyj + c0y[1]) + b10[1]; + g[38] = c0y[2] * (yiyj + c0y[2]) + b10[2]; + g[39] = c0y[3] * (yiyj + c0y[3]) + b10[3]; + g[28] = yiyj + c0y[0]; + g[29] = yiyj + c0y[1]; + g[30] = yiyj + c0y[2]; + g[31] = yiyj + c0y[3]; + + + + + g[56] = c0z[0] * g[48]; + g[57] = c0z[1] * g[49]; + g[58] = c0z[2] * g[50]; + g[59] = c0z[3] * g[51]; + g[60] = g[56] * (zizj + c0z[0]) + b10[0] * g[48]; + g[61] = g[57] * (zizj + c0z[1]) + b10[1] * g[49]; + g[62] = g[58] * (zizj + c0z[2]) + b10[2] * g[50]; + g[63] = g[59] * (zizj + c0z[3]) + b10[3] * g[51]; + g[52] = g[48] * (zizj + c0z[0]); + g[53] = g[49] * (zizj + c0z[1]); + g[54] = g[50] * (zizj + c0z[2]); + g[55] = g[51] * (zizj + c0z[3]); +} + +static inline void _srg0_2d4d_1101(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +{ + double *c0x = bc->c00x; + double *c0y = bc->c00y; + double *c0z = bc->c00z; + double *cpx = bc->c0px; + double *cpy = bc->c0py; + double *cpz = bc->c0pz; + double *b00 = bc->b00; + double *b10 = bc->b10; + double xixj = envs->rirj[0]; + double yiyj = envs->rirj[1]; + double zizj = envs->rirj[2]; + g[0] = 1; + g[1] = 1; + g[2] = 1; + g[3] = 1; + g[16] = c0x[0]; + g[17] = c0x[1]; + g[18] = c0x[2]; + g[19] = c0x[3]; + g[8] = cpx[0]; + g[9] = cpx[1]; + g[10] = cpx[2]; + g[11] = cpx[3]; + g[24] = cpx[0] * c0x[0] + b00[0]; + g[25] = cpx[1] * c0x[1] + b00[1]; + g[26] = cpx[2] * c0x[2] + b00[2]; + g[27] = cpx[3] * c0x[3] + b00[3]; + g[20] = c0x[0] * (xixj + c0x[0]) + b10[0]; + g[21] = c0x[1] * (xixj + c0x[1]) + b10[1]; + g[22] = c0x[2] * (xixj + c0x[2]) + b10[2]; + g[23] = c0x[3] * (xixj + c0x[3]) + b10[3]; + g[4] = xixj + c0x[0]; + g[5] = xixj + c0x[1]; + g[6] = xixj + c0x[2]; + g[7] = xixj + c0x[3]; + g[28] = g[24] * (xixj + c0x[0]) + c0x[0] * b00[0] + b10[0] * cpx[0]; + g[29] = g[25] * (xixj + c0x[1]) + c0x[1] * b00[1] + b10[1] * cpx[1]; + g[30] = g[26] * (xixj + c0x[2]) + c0x[2] * b00[2] + b10[2] * cpx[2]; + g[31] = g[27] * (xixj + c0x[3]) + c0x[3] * b00[3] + b10[3] * cpx[3]; + g[12] = cpx[0] * (xixj + c0x[0]) + b00[0]; + g[13] = cpx[1] * (xixj + c0x[1]) + b00[1]; + g[14] = cpx[2] * (xixj + c0x[2]) + b00[2]; + g[15] = cpx[3] * (xixj + c0x[3]) + b00[3]; + g[48] = 1; + g[49] = 1; + g[50] = 1; + g[51] = 1; + g[64] = c0y[0]; + g[65] = c0y[1]; + g[66] = c0y[2]; + g[67] = c0y[3]; + g[56] = cpy[0]; + g[57] = cpy[1]; + g[58] = cpy[2]; + g[59] = cpy[3]; + g[72] = cpy[0] * c0y[0] + b00[0]; + g[73] = cpy[1] * c0y[1] + b00[1]; + g[74] = cpy[2] * c0y[2] + b00[2]; + g[75] = cpy[3] * c0y[3] + b00[3]; + g[68] = c0y[0] * (yiyj + c0y[0]) + b10[0]; + g[69] = c0y[1] * (yiyj + c0y[1]) + b10[1]; + g[70] = c0y[2] * (yiyj + c0y[2]) + b10[2]; + g[71] = c0y[3] * (yiyj + c0y[3]) + b10[3]; + g[52] = yiyj + c0y[0]; + g[53] = yiyj + c0y[1]; + g[54] = yiyj + c0y[2]; + g[55] = yiyj + c0y[3]; + g[76] = g[72] * (yiyj + c0y[0]) + c0y[0] * b00[0] + b10[0] * cpy[0]; + g[77] = g[73] * (yiyj + c0y[1]) + c0y[1] * b00[1] + b10[1] * cpy[1]; + g[78] = g[74] * (yiyj + c0y[2]) + c0y[2] * b00[2] + b10[2] * cpy[2]; + g[79] = g[75] * (yiyj + c0y[3]) + c0y[3] * b00[3] + b10[3] * cpy[3]; + g[60] = cpy[0] * (yiyj + c0y[0]) + b00[0]; + g[61] = cpy[1] * (yiyj + c0y[1]) + b00[1]; + g[62] = cpy[2] * (yiyj + c0y[2]) + b00[2]; + g[63] = cpy[3] * (yiyj + c0y[3]) + b00[3]; + + + + + g[112] = c0z[0] * g[96]; + g[113] = c0z[1] * g[97]; + g[114] = c0z[2] * g[98]; + g[115] = c0z[3] * g[99]; + g[104] = cpz[0] * g[96]; + g[105] = cpz[1] * g[97]; + g[106] = cpz[2] * g[98]; + g[107] = cpz[3] * g[99]; + g[120] = cpz[0] * g[112] + b00[0] * g[96]; + g[121] = cpz[1] * g[113] + b00[1] * g[97]; + g[122] = cpz[2] * g[114] + b00[2] * g[98]; + g[123] = cpz[3] * g[115] + b00[3] * g[99]; + g[116] = g[112] * (zizj + c0z[0]) + b10[0] * g[96]; + g[117] = g[113] * (zizj + c0z[1]) + b10[1] * g[97]; + g[118] = g[114] * (zizj + c0z[2]) + b10[2] * g[98]; + g[119] = g[115] * (zizj + c0z[3]) + b10[3] * g[99]; + g[100] = g[96] * (zizj + c0z[0]); + g[101] = g[97] * (zizj + c0z[1]); + g[102] = g[98] * (zizj + c0z[2]); + g[103] = g[99] * (zizj + c0z[3]); + g[124] = g[120] * (zizj + c0z[0]) + b10[0] * g[104] + b00[0] * g[112]; + g[125] = g[121] * (zizj + c0z[1]) + b10[1] * g[105] + b00[1] * g[113]; + g[126] = g[122] * (zizj + c0z[2]) + b10[2] * g[106] + b00[2] * g[114]; + g[127] = g[123] * (zizj + c0z[3]) + b10[3] * g[107] + b00[3] * g[115]; + g[108] = zizj * g[104] + cpz[0] * g[112] + b00[0] * g[96]; + g[109] = zizj * g[105] + cpz[1] * g[113] + b00[1] * g[97]; + g[110] = zizj * g[106] + cpz[2] * g[114] + b00[2] * g[98]; + g[111] = zizj * g[107] + cpz[3] * g[115] + b00[3] * g[99]; +} + +static inline void _srg0_2d4d_1110(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +{ + double *c0x = bc->c00x; + double *c0y = bc->c00y; + double *c0z = bc->c00z; + double *cpx = bc->c0px; + double *cpy = bc->c0py; + double *cpz = bc->c0pz; + double *b00 = bc->b00; + double *b10 = bc->b10; + double xixj = envs->rirj[0]; + double yiyj = envs->rirj[1]; + double zizj = envs->rirj[2]; + g[0] = 1; + g[1] = 1; + g[2] = 1; + g[3] = 1; + g[16] = c0x[0]; + g[17] = c0x[1]; + g[18] = c0x[2]; + g[19] = c0x[3]; + g[8] = cpx[0]; + g[9] = cpx[1]; + g[10] = cpx[2]; + g[11] = cpx[3]; + g[24] = cpx[0] * c0x[0] + b00[0]; + g[25] = cpx[1] * c0x[1] + b00[1]; + g[26] = cpx[2] * c0x[2] + b00[2]; + g[27] = cpx[3] * c0x[3] + b00[3]; + g[20] = c0x[0] * (xixj + c0x[0]) + b10[0]; + g[21] = c0x[1] * (xixj + c0x[1]) + b10[1]; + g[22] = c0x[2] * (xixj + c0x[2]) + b10[2]; + g[23] = c0x[3] * (xixj + c0x[3]) + b10[3]; + g[4] = xixj + c0x[0]; + g[5] = xixj + c0x[1]; + g[6] = xixj + c0x[2]; + g[7] = xixj + c0x[3]; + g[28] = g[24] * (xixj + c0x[0]) + c0x[0] * b00[0] + b10[0] * cpx[0]; + g[29] = g[25] * (xixj + c0x[1]) + c0x[1] * b00[1] + b10[1] * cpx[1]; + g[30] = g[26] * (xixj + c0x[2]) + c0x[2] * b00[2] + b10[2] * cpx[2]; + g[31] = g[27] * (xixj + c0x[3]) + c0x[3] * b00[3] + b10[3] * cpx[3]; + g[12] = cpx[0] * (xixj + c0x[0]) + b00[0]; + g[13] = cpx[1] * (xixj + c0x[1]) + b00[1]; + g[14] = cpx[2] * (xixj + c0x[2]) + b00[2]; + g[15] = cpx[3] * (xixj + c0x[3]) + b00[3]; + g[48] = 1; + g[49] = 1; + g[50] = 1; + g[51] = 1; + g[64] = c0y[0]; + g[65] = c0y[1]; + g[66] = c0y[2]; + g[67] = c0y[3]; + g[56] = cpy[0]; + g[57] = cpy[1]; + g[58] = cpy[2]; + g[59] = cpy[3]; + g[72] = cpy[0] * c0y[0] + b00[0]; + g[73] = cpy[1] * c0y[1] + b00[1]; + g[74] = cpy[2] * c0y[2] + b00[2]; + g[75] = cpy[3] * c0y[3] + b00[3]; + g[68] = c0y[0] * (yiyj + c0y[0]) + b10[0]; + g[69] = c0y[1] * (yiyj + c0y[1]) + b10[1]; + g[70] = c0y[2] * (yiyj + c0y[2]) + b10[2]; + g[71] = c0y[3] * (yiyj + c0y[3]) + b10[3]; + g[52] = yiyj + c0y[0]; + g[53] = yiyj + c0y[1]; + g[54] = yiyj + c0y[2]; + g[55] = yiyj + c0y[3]; + g[76] = g[72] * (yiyj + c0y[0]) + c0y[0] * b00[0] + b10[0] * cpy[0]; + g[77] = g[73] * (yiyj + c0y[1]) + c0y[1] * b00[1] + b10[1] * cpy[1]; + g[78] = g[74] * (yiyj + c0y[2]) + c0y[2] * b00[2] + b10[2] * cpy[2]; + g[79] = g[75] * (yiyj + c0y[3]) + c0y[3] * b00[3] + b10[3] * cpy[3]; + g[60] = cpy[0] * (yiyj + c0y[0]) + b00[0]; + g[61] = cpy[1] * (yiyj + c0y[1]) + b00[1]; + g[62] = cpy[2] * (yiyj + c0y[2]) + b00[2]; + g[63] = cpy[3] * (yiyj + c0y[3]) + b00[3]; + + + + + g[112] = c0z[0] * g[96]; + g[113] = c0z[1] * g[97]; + g[114] = c0z[2] * g[98]; + g[115] = c0z[3] * g[99]; + g[104] = cpz[0] * g[96]; + g[105] = cpz[1] * g[97]; + g[106] = cpz[2] * g[98]; + g[107] = cpz[3] * g[99]; + g[120] = cpz[0] * g[112] + b00[0] * g[96]; + g[121] = cpz[1] * g[113] + b00[1] * g[97]; + g[122] = cpz[2] * g[114] + b00[2] * g[98]; + g[123] = cpz[3] * g[115] + b00[3] * g[99]; + g[116] = g[112] * (zizj + c0z[0]) + b10[0] * g[96]; + g[117] = g[113] * (zizj + c0z[1]) + b10[1] * g[97]; + g[118] = g[114] * (zizj + c0z[2]) + b10[2] * g[98]; + g[119] = g[115] * (zizj + c0z[3]) + b10[3] * g[99]; + g[100] = g[96] * (zizj + c0z[0]); + g[101] = g[97] * (zizj + c0z[1]); + g[102] = g[98] * (zizj + c0z[2]); + g[103] = g[99] * (zizj + c0z[3]); + g[124] = g[120] * (zizj + c0z[0]) + b10[0] * g[104] + b00[0] * g[112]; + g[125] = g[121] * (zizj + c0z[1]) + b10[1] * g[105] + b00[1] * g[113]; + g[126] = g[122] * (zizj + c0z[2]) + b10[2] * g[106] + b00[2] * g[114]; + g[127] = g[123] * (zizj + c0z[3]) + b10[3] * g[107] + b00[3] * g[115]; + g[108] = zizj * g[104] + cpz[0] * g[112] + b00[0] * g[96]; + g[109] = zizj * g[105] + cpz[1] * g[113] + b00[1] * g[97]; + g[110] = zizj * g[106] + cpz[2] * g[114] + b00[2] * g[98]; + g[111] = zizj * g[107] + cpz[3] * g[115] + b00[3] * g[99]; +} + +static inline void _srg0_2d4d_1200(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +{ + double *c0x = bc->c00x; + double *c0y = bc->c00y; + double *c0z = bc->c00z; + double *b10 = bc->b10; + double xixj = envs->rirj[0]; + double yiyj = envs->rirj[1]; + double zizj = envs->rirj[2]; + g[0] = 1; + g[1] = 1; + g[2] = 1; + g[3] = 1; + g[8] = c0x[0]; + g[9] = c0x[1]; + g[10] = c0x[2]; + g[11] = c0x[3]; + g[16] = c0x[0] * c0x[0] + b10[0]; + g[17] = c0x[1] * c0x[1] + b10[1]; + g[18] = c0x[2] * c0x[2] + b10[2]; + g[19] = c0x[3] * c0x[3] + b10[3]; + g[20] = g[16] * (xixj + c0x[0]) + c0x[0] * 2 * b10[0]; + g[21] = g[17] * (xixj + c0x[1]) + c0x[1] * 2 * b10[1]; + g[22] = g[18] * (xixj + c0x[2]) + c0x[2] * 2 * b10[2]; + g[23] = g[19] * (xixj + c0x[3]) + c0x[3] * 2 * b10[3]; + g[12] = c0x[0] * (xixj + c0x[0]) + b10[0]; + g[13] = c0x[1] * (xixj + c0x[1]) + b10[1]; + g[14] = c0x[2] * (xixj + c0x[2]) + b10[2]; + g[15] = c0x[3] * (xixj + c0x[3]) + b10[3]; + g[4] = xixj + c0x[0]; + g[5] = xixj + c0x[1]; + g[6] = xixj + c0x[2]; + g[7] = xixj + c0x[3]; + g[32] = 1; + g[33] = 1; + g[34] = 1; + g[35] = 1; + g[40] = c0y[0]; + g[41] = c0y[1]; + g[42] = c0y[2]; + g[43] = c0y[3]; + g[48] = c0y[0] * c0y[0] + b10[0]; + g[49] = c0y[1] * c0y[1] + b10[1]; + g[50] = c0y[2] * c0y[2] + b10[2]; + g[51] = c0y[3] * c0y[3] + b10[3]; + g[52] = g[48] * (yiyj + c0y[0]) + c0y[0] * 2 * b10[0]; + g[53] = g[49] * (yiyj + c0y[1]) + c0y[1] * 2 * b10[1]; + g[54] = g[50] * (yiyj + c0y[2]) + c0y[2] * 2 * b10[2]; + g[55] = g[51] * (yiyj + c0y[3]) + c0y[3] * 2 * b10[3]; + g[44] = c0y[0] * (yiyj + c0y[0]) + b10[0]; + g[45] = c0y[1] * (yiyj + c0y[1]) + b10[1]; + g[46] = c0y[2] * (yiyj + c0y[2]) + b10[2]; + g[47] = c0y[3] * (yiyj + c0y[3]) + b10[3]; + g[36] = yiyj + c0y[0]; + g[37] = yiyj + c0y[1]; + g[38] = yiyj + c0y[2]; + g[39] = yiyj + c0y[3]; + + + + + g[72] = c0z[0] * g[64]; + g[73] = c0z[1] * g[65]; + g[74] = c0z[2] * g[66]; + g[75] = c0z[3] * g[67]; + g[80] = c0z[0] * g[72] + b10[0] * g[64]; + g[81] = c0z[1] * g[73] + b10[1] * g[65]; + g[82] = c0z[2] * g[74] + b10[2] * g[66]; + g[83] = c0z[3] * g[75] + b10[3] * g[67]; + g[84] = g[80] * (zizj + c0z[0]) + 2 * b10[0] * g[72]; + g[85] = g[81] * (zizj + c0z[1]) + 2 * b10[1] * g[73]; + g[86] = g[82] * (zizj + c0z[2]) + 2 * b10[2] * g[74]; + g[87] = g[83] * (zizj + c0z[3]) + 2 * b10[3] * g[75]; + g[76] = g[72] * (zizj + c0z[0]) + b10[0] * g[64]; + g[77] = g[73] * (zizj + c0z[1]) + b10[1] * g[65]; + g[78] = g[74] * (zizj + c0z[2]) + b10[2] * g[66]; + g[79] = g[75] * (zizj + c0z[3]) + b10[3] * g[67]; + g[68] = g[64] * (zizj + c0z[0]); + g[69] = g[65] * (zizj + c0z[1]); + g[70] = g[66] * (zizj + c0z[2]); + g[71] = g[67] * (zizj + c0z[3]); +} + +static inline void _srg0_2d4d_2000(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +{ + double *c0x = bc->c00x; + double *c0y = bc->c00y; + double *c0z = bc->c00z; + double *b10 = bc->b10; + g[0] = 1; + g[1] = 1; + g[2] = 1; + g[3] = 1; + g[4] = c0x[0]; + g[5] = c0x[1]; + g[6] = c0x[2]; + g[7] = c0x[3]; + g[8] = c0x[0] * c0x[0] + b10[0]; + g[9] = c0x[1] * c0x[1] + b10[1]; + g[10] = c0x[2] * c0x[2] + b10[2]; + g[11] = c0x[3] * c0x[3] + b10[3]; + g[12] = 1; + g[13] = 1; + g[14] = 1; + g[15] = 1; + g[16] = c0y[0]; + g[17] = c0y[1]; + g[18] = c0y[2]; + g[19] = c0y[3]; + g[20] = c0y[0] * c0y[0] + b10[0]; + g[21] = c0y[1] * c0y[1] + b10[1]; + g[22] = c0y[2] * c0y[2] + b10[2]; + g[23] = c0y[3] * c0y[3] + b10[3]; + + + + + g[28] = c0z[0] * g[24]; + g[29] = c0z[1] * g[25]; + g[30] = c0z[2] * g[26]; + g[31] = c0z[3] * g[27]; + g[32] = c0z[0] * g[28] + b10[0] * g[24]; + g[33] = c0z[1] * g[29] + b10[1] * g[25]; + g[34] = c0z[2] * g[30] + b10[2] * g[26]; + g[35] = c0z[3] * g[31] + b10[3] * g[27]; +} + +static inline void _srg0_2d4d_2001(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +{ + double *c0x = bc->c00x; + double *c0y = bc->c00y; + double *c0z = bc->c00z; + double *cpx = bc->c0px; + double *cpy = bc->c0py; + double *cpz = bc->c0pz; + double *b00 = bc->b00; + double *b10 = bc->b10; + g[0] = 1; + g[1] = 1; + g[2] = 1; + g[3] = 1; + g[4] = c0x[0]; + g[5] = c0x[1]; + g[6] = c0x[2]; + g[7] = c0x[3]; + g[8] = c0x[0] * c0x[0] + b10[0]; + g[9] = c0x[1] * c0x[1] + b10[1]; + g[10] = c0x[2] * c0x[2] + b10[2]; + g[11] = c0x[3] * c0x[3] + b10[3]; + g[12] = cpx[0]; + g[13] = cpx[1]; + g[14] = cpx[2]; + g[15] = cpx[3]; + g[16] = cpx[0] * c0x[0] + b00[0]; + g[17] = cpx[1] * c0x[1] + b00[1]; + g[18] = cpx[2] * c0x[2] + b00[2]; + g[19] = cpx[3] * c0x[3] + b00[3]; + g[20] = c0x[0] * (g[16] + b00[0]) + b10[0] * cpx[0]; + g[21] = c0x[1] * (g[17] + b00[1]) + b10[1] * cpx[1]; + g[22] = c0x[2] * (g[18] + b00[2]) + b10[2] * cpx[2]; + g[23] = c0x[3] * (g[19] + b00[3]) + b10[3] * cpx[3]; + g[24] = 1; + g[25] = 1; + g[26] = 1; + g[27] = 1; + g[28] = c0y[0]; + g[29] = c0y[1]; + g[30] = c0y[2]; + g[31] = c0y[3]; + g[32] = c0y[0] * c0y[0] + b10[0]; + g[33] = c0y[1] * c0y[1] + b10[1]; + g[34] = c0y[2] * c0y[2] + b10[2]; + g[35] = c0y[3] * c0y[3] + b10[3]; + g[36] = cpy[0]; + g[37] = cpy[1]; + g[38] = cpy[2]; + g[39] = cpy[3]; + g[40] = cpy[0] * c0y[0] + b00[0]; + g[41] = cpy[1] * c0y[1] + b00[1]; + g[42] = cpy[2] * c0y[2] + b00[2]; + g[43] = cpy[3] * c0y[3] + b00[3]; + g[44] = c0y[0] * (g[40] + b00[0]) + b10[0] * cpy[0]; + g[45] = c0y[1] * (g[41] + b00[1]) + b10[1] * cpy[1]; + g[46] = c0y[2] * (g[42] + b00[2]) + b10[2] * cpy[2]; + g[47] = c0y[3] * (g[43] + b00[3]) + b10[3] * cpy[3]; + + + + + g[52] = c0z[0] * g[48]; + g[53] = c0z[1] * g[49]; + g[54] = c0z[2] * g[50]; + g[55] = c0z[3] * g[51]; + g[56] = c0z[0] * g[52] + b10[0] * g[48]; + g[57] = c0z[1] * g[53] + b10[1] * g[49]; + g[58] = c0z[2] * g[54] + b10[2] * g[50]; + g[59] = c0z[3] * g[55] + b10[3] * g[51]; + g[60] = cpz[0] * g[48]; + g[61] = cpz[1] * g[49]; + g[62] = cpz[2] * g[50]; + g[63] = cpz[3] * g[51]; + g[64] = cpz[0] * g[52] + b00[0] * g[48]; + g[65] = cpz[1] * g[53] + b00[1] * g[49]; + g[66] = cpz[2] * g[54] + b00[2] * g[50]; + g[67] = cpz[3] * g[55] + b00[3] * g[51]; + g[68] = c0z[0] * g[64] + b10[0] * g[60] + b00[0] * g[52]; + g[69] = c0z[1] * g[65] + b10[1] * g[61] + b00[1] * g[53]; + g[70] = c0z[2] * g[66] + b10[2] * g[62] + b00[2] * g[54]; + g[71] = c0z[3] * g[67] + b10[3] * g[63] + b00[3] * g[55]; +} + +static inline void _srg0_2d4d_2010(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +{ + double *c0x = bc->c00x; + double *c0y = bc->c00y; + double *c0z = bc->c00z; + double *cpx = bc->c0px; + double *cpy = bc->c0py; + double *cpz = bc->c0pz; + double *b00 = bc->b00; + double *b10 = bc->b10; + g[0] = 1; + g[1] = 1; + g[2] = 1; + g[3] = 1; + g[4] = c0x[0]; + g[5] = c0x[1]; + g[6] = c0x[2]; + g[7] = c0x[3]; + g[8] = c0x[0] * c0x[0] + b10[0]; + g[9] = c0x[1] * c0x[1] + b10[1]; + g[10] = c0x[2] * c0x[2] + b10[2]; + g[11] = c0x[3] * c0x[3] + b10[3]; + g[12] = cpx[0]; + g[13] = cpx[1]; + g[14] = cpx[2]; + g[15] = cpx[3]; + g[16] = cpx[0] * c0x[0] + b00[0]; + g[17] = cpx[1] * c0x[1] + b00[1]; + g[18] = cpx[2] * c0x[2] + b00[2]; + g[19] = cpx[3] * c0x[3] + b00[3]; + g[20] = c0x[0] * (g[16] + b00[0]) + b10[0] * cpx[0]; + g[21] = c0x[1] * (g[17] + b00[1]) + b10[1] * cpx[1]; + g[22] = c0x[2] * (g[18] + b00[2]) + b10[2] * cpx[2]; + g[23] = c0x[3] * (g[19] + b00[3]) + b10[3] * cpx[3]; + g[24] = 1; + g[25] = 1; + g[26] = 1; + g[27] = 1; + g[28] = c0y[0]; + g[29] = c0y[1]; + g[30] = c0y[2]; + g[31] = c0y[3]; + g[32] = c0y[0] * c0y[0] + b10[0]; + g[33] = c0y[1] * c0y[1] + b10[1]; + g[34] = c0y[2] * c0y[2] + b10[2]; + g[35] = c0y[3] * c0y[3] + b10[3]; + g[36] = cpy[0]; + g[37] = cpy[1]; + g[38] = cpy[2]; + g[39] = cpy[3]; + g[40] = cpy[0] * c0y[0] + b00[0]; + g[41] = cpy[1] * c0y[1] + b00[1]; + g[42] = cpy[2] * c0y[2] + b00[2]; + g[43] = cpy[3] * c0y[3] + b00[3]; + g[44] = c0y[0] * (g[40] + b00[0]) + b10[0] * cpy[0]; + g[45] = c0y[1] * (g[41] + b00[1]) + b10[1] * cpy[1]; + g[46] = c0y[2] * (g[42] + b00[2]) + b10[2] * cpy[2]; + g[47] = c0y[3] * (g[43] + b00[3]) + b10[3] * cpy[3]; + + + + + g[52] = c0z[0] * g[48]; + g[53] = c0z[1] * g[49]; + g[54] = c0z[2] * g[50]; + g[55] = c0z[3] * g[51]; + g[56] = c0z[0] * g[52] + b10[0] * g[48]; + g[57] = c0z[1] * g[53] + b10[1] * g[49]; + g[58] = c0z[2] * g[54] + b10[2] * g[50]; + g[59] = c0z[3] * g[55] + b10[3] * g[51]; + g[60] = cpz[0] * g[48]; + g[61] = cpz[1] * g[49]; + g[62] = cpz[2] * g[50]; + g[63] = cpz[3] * g[51]; + g[64] = cpz[0] * g[52] + b00[0] * g[48]; + g[65] = cpz[1] * g[53] + b00[1] * g[49]; + g[66] = cpz[2] * g[54] + b00[2] * g[50]; + g[67] = cpz[3] * g[55] + b00[3] * g[51]; + g[68] = c0z[0] * g[64] + b10[0] * g[60] + b00[0] * g[52]; + g[69] = c0z[1] * g[65] + b10[1] * g[61] + b00[1] * g[53]; + g[70] = c0z[2] * g[66] + b10[2] * g[62] + b00[2] * g[54]; + g[71] = c0z[3] * g[67] + b10[3] * g[63] + b00[3] * g[55]; +} + +static inline void _srg0_2d4d_2100(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +{ + double *c0x = bc->c00x; + double *c0y = bc->c00y; + double *c0z = bc->c00z; + double *b10 = bc->b10; + double xixj = envs->rirj[0]; + double yiyj = envs->rirj[1]; + double zizj = envs->rirj[2]; + g[0] = 1; + g[1] = 1; + g[2] = 1; + g[3] = 1; + g[4] = c0x[0]; + g[5] = c0x[1]; + g[6] = c0x[2]; + g[7] = c0x[3]; + g[8] = c0x[0] * c0x[0] + b10[0]; + g[9] = c0x[1] * c0x[1] + b10[1]; + g[10] = c0x[2] * c0x[2] + b10[2]; + g[11] = c0x[3] * c0x[3] + b10[3]; + g[24] = g[8] * (xixj + c0x[0]) + c0x[0] * 2 * b10[0]; + g[25] = g[9] * (xixj + c0x[1]) + c0x[1] * 2 * b10[1]; + g[26] = g[10] * (xixj + c0x[2]) + c0x[2] * 2 * b10[2]; + g[27] = g[11] * (xixj + c0x[3]) + c0x[3] * 2 * b10[3]; + g[20] = c0x[0] * (xixj + c0x[0]) + b10[0]; + g[21] = c0x[1] * (xixj + c0x[1]) + b10[1]; + g[22] = c0x[2] * (xixj + c0x[2]) + b10[2]; + g[23] = c0x[3] * (xixj + c0x[3]) + b10[3]; + g[16] = xixj + c0x[0]; + g[17] = xixj + c0x[1]; + g[18] = xixj + c0x[2]; + g[19] = xixj + c0x[3]; + g[32] = 1; + g[33] = 1; + g[34] = 1; + g[35] = 1; + g[36] = c0y[0]; + g[37] = c0y[1]; + g[38] = c0y[2]; + g[39] = c0y[3]; + g[40] = c0y[0] * c0y[0] + b10[0]; + g[41] = c0y[1] * c0y[1] + b10[1]; + g[42] = c0y[2] * c0y[2] + b10[2]; + g[43] = c0y[3] * c0y[3] + b10[3]; + g[56] = g[40] * (yiyj + c0y[0]) + c0y[0] * 2 * b10[0]; + g[57] = g[41] * (yiyj + c0y[1]) + c0y[1] * 2 * b10[1]; + g[58] = g[42] * (yiyj + c0y[2]) + c0y[2] * 2 * b10[2]; + g[59] = g[43] * (yiyj + c0y[3]) + c0y[3] * 2 * b10[3]; + g[52] = c0y[0] * (yiyj + c0y[0]) + b10[0]; + g[53] = c0y[1] * (yiyj + c0y[1]) + b10[1]; + g[54] = c0y[2] * (yiyj + c0y[2]) + b10[2]; + g[55] = c0y[3] * (yiyj + c0y[3]) + b10[3]; + g[48] = yiyj + c0y[0]; + g[49] = yiyj + c0y[1]; + g[50] = yiyj + c0y[2]; + g[51] = yiyj + c0y[3]; + + + + + g[68] = c0z[0] * g[64]; + g[69] = c0z[1] * g[65]; + g[70] = c0z[2] * g[66]; + g[71] = c0z[3] * g[67]; + g[72] = c0z[0] * g[68] + b10[0] * g[64]; + g[73] = c0z[1] * g[69] + b10[1] * g[65]; + g[74] = c0z[2] * g[70] + b10[2] * g[66]; + g[75] = c0z[3] * g[71] + b10[3] * g[67]; + g[88] = g[72] * (zizj + c0z[0]) + 2 * b10[0] * g[68]; + g[89] = g[73] * (zizj + c0z[1]) + 2 * b10[1] * g[69]; + g[90] = g[74] * (zizj + c0z[2]) + 2 * b10[2] * g[70]; + g[91] = g[75] * (zizj + c0z[3]) + 2 * b10[3] * g[71]; + g[84] = g[68] * (zizj + c0z[0]) + b10[0] * g[64]; + g[85] = g[69] * (zizj + c0z[1]) + b10[1] * g[65]; + g[86] = g[70] * (zizj + c0z[2]) + b10[2] * g[66]; + g[87] = g[71] * (zizj + c0z[3]) + b10[3] * g[67]; + g[80] = g[64] * (zizj + c0z[0]); + g[81] = g[65] * (zizj + c0z[1]); + g[82] = g[66] * (zizj + c0z[2]); + g[83] = g[67] * (zizj + c0z[3]); +} + +static inline void _srg0_2d4d_3000(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +{ + double *c0x = bc->c00x; + double *c0y = bc->c00y; + double *c0z = bc->c00z; + double *b10 = bc->b10; + g[0] = 1; + g[1] = 1; + g[2] = 1; + g[3] = 1; + g[4] = c0x[0]; + g[5] = c0x[1]; + g[6] = c0x[2]; + g[7] = c0x[3]; + g[8] = c0x[0] * c0x[0] + b10[0]; + g[9] = c0x[1] * c0x[1] + b10[1]; + g[10] = c0x[2] * c0x[2] + b10[2]; + g[11] = c0x[3] * c0x[3] + b10[3]; + g[12] = c0x[0] * (g[8] + 2 * b10[0]); + g[13] = c0x[1] * (g[9] + 2 * b10[1]); + g[14] = c0x[2] * (g[10] + 2 * b10[2]); + g[15] = c0x[3] * (g[11] + 2 * b10[3]); + g[16] = 1; + g[17] = 1; + g[18] = 1; + g[19] = 1; + g[20] = c0y[0]; + g[21] = c0y[1]; + g[22] = c0y[2]; + g[23] = c0y[3]; + g[24] = c0y[0] * c0y[0] + b10[0]; + g[25] = c0y[1] * c0y[1] + b10[1]; + g[26] = c0y[2] * c0y[2] + b10[2]; + g[27] = c0y[3] * c0y[3] + b10[3]; + g[28] = c0y[0] * (g[24] + 2 * b10[0]); + g[29] = c0y[1] * (g[25] + 2 * b10[1]); + g[30] = c0y[2] * (g[26] + 2 * b10[2]); + g[31] = c0y[3] * (g[27] + 2 * b10[3]); + + + + + g[36] = c0z[0] * g[32]; + g[37] = c0z[1] * g[33]; + g[38] = c0z[2] * g[34]; + g[39] = c0z[3] * g[35]; + g[40] = c0z[0] * g[36] + b10[0] * g[32]; + g[41] = c0z[1] * g[37] + b10[1] * g[33]; + g[42] = c0z[2] * g[38] + b10[2] * g[34]; + g[43] = c0z[3] * g[39] + b10[3] * g[35]; + g[44] = c0z[0] * g[40] + 2 * b10[0] * g[36]; + g[45] = c0z[1] * g[41] + 2 * b10[1] * g[37]; + g[46] = c0z[2] * g[42] + 2 * b10[2] * g[38]; + g[47] = c0z[3] * g[43] + 2 * b10[3] * g[39]; +} + +void CINTsrg0_2e_2d4d_unrolled(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +{ + int type_ijkl = ((envs->li_ceil << 6) | (envs->lj_ceil << 4) | + (envs->lk_ceil << 2) | (envs->ll_ceil)); + switch (type_ijkl) { + case 0b00000000: _srg0_2d4d_0000(g, bc, envs); return; + case 0b00000001: _srg0_2d4d_0001(g, bc, envs); return; + case 0b00000010: _srg0_2d4d_0002(g, bc, envs); return; + case 0b00000011: _srg0_2d4d_0003(g, bc, envs); return; + case 0b00000100: _srg0_2d4d_0010(g, bc, envs); return; + case 0b00000101: _srg0_2d4d_0011(g, bc, envs); return; + case 0b00000110: _srg0_2d4d_0012(g, bc, envs); return; + case 0b00001000: _srg0_2d4d_0020(g, bc, envs); return; + case 0b00001001: _srg0_2d4d_0021(g, bc, envs); return; + case 0b00001100: _srg0_2d4d_0030(g, bc, envs); return; + case 0b00010000: _srg0_2d4d_0100(g, bc, envs); return; + case 0b00010001: _srg0_2d4d_0101(g, bc, envs); return; + case 0b00010010: _srg0_2d4d_0102(g, bc, envs); return; + case 0b00010100: _srg0_2d4d_0110(g, bc, envs); return; + case 0b00010101: _srg0_2d4d_0111(g, bc, envs); return; + case 0b00011000: _srg0_2d4d_0120(g, bc, envs); return; + case 0b00100000: _srg0_2d4d_0200(g, bc, envs); return; + case 0b00100001: _srg0_2d4d_0201(g, bc, envs); return; + case 0b00100100: _srg0_2d4d_0210(g, bc, envs); return; + case 0b00110000: _srg0_2d4d_0300(g, bc, envs); return; + case 0b01000000: _srg0_2d4d_1000(g, bc, envs); return; + case 0b01000001: _srg0_2d4d_1001(g, bc, envs); return; + case 0b01000010: _srg0_2d4d_1002(g, bc, envs); return; + case 0b01000100: _srg0_2d4d_1010(g, bc, envs); return; + case 0b01000101: _srg0_2d4d_1011(g, bc, envs); return; + case 0b01001000: _srg0_2d4d_1020(g, bc, envs); return; + case 0b01010000: _srg0_2d4d_1100(g, bc, envs); return; + case 0b01010001: _srg0_2d4d_1101(g, bc, envs); return; + case 0b01010100: _srg0_2d4d_1110(g, bc, envs); return; + case 0b01100000: _srg0_2d4d_1200(g, bc, envs); return; + case 0b10000000: _srg0_2d4d_2000(g, bc, envs); return; + case 0b10000001: _srg0_2d4d_2001(g, bc, envs); return; + case 0b10000100: _srg0_2d4d_2010(g, bc, envs); return; + case 0b10010000: _srg0_2d4d_2100(g, bc, envs); return; + case 0b11000000: _srg0_2d4d_3000(g, bc, envs); return; + } + fprintf(stderr, "Dimension error for CINTg0_2e_lj2d4d: iklj = %d %d %d %d", + (int)envs->li_ceil, (int)envs->lk_ceil, + (int)envs->ll_ceil, (int)envs->lj_ceil); +} + +void CINTg0_2e_lj2d4d(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +{ + CINTg0_2e_2d(g, bc, envs); + CINTg0_lj2d_4d(g, envs); +} + +void CINTg0_2e_kj2d4d(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +{ + CINTg0_2e_2d(g, bc, envs); + CINTg0_kj2d_4d(g, envs); +} +void CINTg0_2e_ik2d4d(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +{ + CINTg0_2e_2d(g, bc, envs); + CINTg0_ik2d_4d(g, envs); +} +void CINTg0_2e_il2d4d(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +{ + CINTg0_2e_2d(g, bc, envs); + CINTg0_il2d_4d(g, envs); +} + +FINT CINTg0_2e(double *g, double *rij, double *rkl, double cutoff, CINTEnvVars *envs) +{ + FINT irys; + FINT nroots = envs->nrys_roots; + double aij = envs->ai[0] + envs->aj[0]; + double akl = envs->ak[0] + envs->al[0]; + double a0, a1, fac1, x; + double u[MXRYSROOTS]; + double *w = g + envs->g_size * 2; + double xij_kl = rij[0] - rkl[0]; + double yij_kl = rij[1] - rkl[1]; + double zij_kl = rij[2] - rkl[2]; + double rr = xij_kl * xij_kl + yij_kl * yij_kl + zij_kl * zij_kl; + + a1 = aij * akl; + a0 = a1 / (aij + akl); + fac1 = sqrt(a0 / (a1 * a1 * a1)) * envs->fac[0]; + x = a0 * rr; + const double omega = envs->env[PTR_RANGE_OMEGA]; + double theta = 0; + if (omega == 0.) { + CINTrys_roots(nroots, x, u, w); + } else if (omega < 0.) { + + theta = omega * omega / (omega * omega + a0); + + + if (theta * x > cutoff || theta * x > EXPCUTOFF_SR) { + return 0; + } + int rorder = envs->rys_order; + if (rorder == nroots) { + CINTsr_rys_roots(nroots, x, sqrt(theta), u, w); + } else { + double sqrt_theta = -sqrt(theta); + CINTrys_roots(rorder, x, u, w); + CINTrys_roots(rorder, theta*x, u+rorder, w+rorder); + if (envs->g_size == 2) { + g[0] = 1; + g[1] = 1; + g[2] = 1; + g[3] = 1; + g[4] *= fac1; + g[5] *= fac1 * sqrt_theta; + return 1; + } + for (irys = rorder; irys < nroots; irys++) { + double ut = u[irys] * theta; + u[irys] = ut / (u[irys]+1.-ut); + w[irys] *= sqrt_theta; + } + } + } else { + + theta = omega * omega / (omega * omega + a0); + x *= theta; + fac1 *= sqrt(theta); + CINTrys_roots(nroots, x, u, w); + for (irys = 0; irys < nroots; irys++) { + double ut = u[irys] * theta; + u[irys] = ut / (u[irys]+1.-ut); + } + } + if (envs->g_size == 1) { + g[0] = 1; + g[1] = 1; + g[2] *= fac1; + return 1; + } + + double u2, tmp1, tmp2, tmp3, tmp4, tmp5; + double rijrx = rij[0] - envs->rx_in_rijrx[0]; + double rijry = rij[1] - envs->rx_in_rijrx[1]; + double rijrz = rij[2] - envs->rx_in_rijrx[2]; + double rklrx = rkl[0] - envs->rx_in_rklrx[0]; + double rklry = rkl[1] - envs->rx_in_rklrx[1]; + double rklrz = rkl[2] - envs->rx_in_rklrx[2]; + Rys2eT bc; + double *b00 = bc.b00; + double *b10 = bc.b10; + double *b01 = bc.b01; + double *c00x = bc.c00x; + double *c00y = bc.c00y; + double *c00z = bc.c00z; + double *c0px = bc.c0px; + double *c0py = bc.c0py; + double *c0pz = bc.c0pz; + + for (irys = 0; irys < nroots; irys++) { + u2 = a0 * u[irys]; + tmp4 = .5 / (u2 * (aij + akl) + a1); + tmp5 = u2 * tmp4; + tmp1 = 2. * tmp5; + tmp2 = tmp1 * akl; + tmp3 = tmp1 * aij; + b00[irys] = tmp5; + b10[irys] = tmp5 + tmp4 * akl; + b01[irys] = tmp5 + tmp4 * aij; + c00x[irys] = rijrx - tmp2 * xij_kl; + c00y[irys] = rijry - tmp2 * yij_kl; + c00z[irys] = rijrz - tmp2 * zij_kl; + c0px[irys] = rklrx + tmp3 * xij_kl; + c0py[irys] = rklry + tmp3 * yij_kl; + c0pz[irys] = rklrz + tmp3 * zij_kl; + w[irys] *= fac1; + } + + (*envs->f_g0_2d4d)(g, &bc, envs); + + return 1; +} + +void CINTnabla1i_2e(double *f, const double *g, + const FINT li, const FINT lj, const FINT lk, const FINT ll, + const CINTEnvVars *envs) +{ + FINT i, j, k, l, n, ptr; + const FINT di = envs->g_stride_i; + const FINT dk = envs->g_stride_k; + const FINT dl = envs->g_stride_l; + const FINT dj = envs->g_stride_j; + const FINT nroots = envs->nrys_roots; + const double ai2 = -2 * envs->ai[0]; + DEF_GXYZ(const double, g, gx, gy, gz); + DEF_GXYZ(double, f, fx, fy, fz); + + const double *p1x = gx - di; + const double *p1y = gy - di; + const double *p1z = gz - di; + const double *p2x = gx + di; + const double *p2y = gy + di; + const double *p2z = gz + di; + for (j = 0; j <= lj; j++) + for (l = 0; l <= ll; l++) + for (k = 0; k <= lk; k++) { + ptr = dj * j + dl * l + dk * k; + + for (n = ptr; n < ptr+nroots; n++) { + fx[n] = ai2 * p2x[n]; + fy[n] = ai2 * p2y[n]; + fz[n] = ai2 * p2z[n]; + } + ptr += di; + + for (i = 1; i <= li; i++) { + for (n = ptr; n < ptr+nroots; n++) { + fx[n] = i*p1x[n] + ai2*p2x[n]; + fy[n] = i*p1y[n] + ai2*p2y[n]; + fz[n] = i*p1z[n] + ai2*p2z[n]; + } + ptr += di; + } + } +} + +void CINTnabla1j_2e(double *f, const double *g, + const FINT li, const FINT lj, const FINT lk, const FINT ll, + const CINTEnvVars *envs) +{ + FINT i, j, k, l, n, ptr; + const FINT di = envs->g_stride_i; + const FINT dk = envs->g_stride_k; + const FINT dl = envs->g_stride_l; + const FINT dj = envs->g_stride_j; + const FINT nroots = envs->nrys_roots; + const double aj2 = -2 * envs->aj[0]; + DEF_GXYZ(const double, g, gx, gy, gz); + DEF_GXYZ(double, f, fx, fy, fz); + + const double *p1x = gx - dj; + const double *p1y = gy - dj; + const double *p1z = gz - dj; + const double *p2x = gx + dj; + const double *p2y = gy + dj; + const double *p2z = gz + dj; + + for (l = 0; l <= ll; l++) { + for (k = 0; k <= lk; k++) { + ptr = dl * l + dk * k; + for (i = 0; i <= li; i++) { + for (n = ptr; n < ptr+nroots; n++) { + fx[n] = aj2 * p2x[n]; + fy[n] = aj2 * p2y[n]; + fz[n] = aj2 * p2z[n]; + } + ptr += di; + } + } } + + for (j = 1; j <= lj; j++) { + for (l = 0; l <= ll; l++) { + for (k = 0; k <= lk; k++) { + ptr = dj * j + dl * l + dk * k; + for (i = 0; i <= li; i++) { + for (n = ptr; n < ptr+nroots; n++) { + fx[n] = j*p1x[n] + aj2*p2x[n]; + fy[n] = j*p1y[n] + aj2*p2y[n]; + fz[n] = j*p1z[n] + aj2*p2z[n]; + } + ptr += di; + } + } } + } +} + +void CINTnabla1k_2e(double *f, const double *g, + const FINT li, const FINT lj, const FINT lk, const FINT ll, + const CINTEnvVars *envs) +{ + FINT i, j, k, l, n, ptr; + const FINT di = envs->g_stride_i; + const FINT dk = envs->g_stride_k; + const FINT dl = envs->g_stride_l; + const FINT dj = envs->g_stride_j; + const FINT nroots = envs->nrys_roots; + const double ak2 = -2 * envs->ak[0]; + DEF_GXYZ(const double, g, gx, gy, gz); + DEF_GXYZ(double, f, fx, fy, fz); + + const double *p1x = gx - dk; + const double *p1y = gy - dk; + const double *p1z = gz - dk; + const double *p2x = gx + dk; + const double *p2y = gy + dk; + const double *p2z = gz + dk; + for (j = 0; j <= lj; j++) + for (l = 0; l <= ll; l++) { + ptr = dj * j + dl * l; + + for (i = 0; i <= li; i++) { + for (n = ptr; n < ptr+nroots; n++) { + fx[n] = ak2 * p2x[n]; + fy[n] = ak2 * p2y[n]; + fz[n] = ak2 * p2z[n]; + } + ptr += di; + } + + for (k = 1; k <= lk; k++) { + ptr = dj * j + dl * l + dk * k; + for (i = 0; i <= li; i++) { + for (n = ptr; n < ptr+nroots; n++) { + fx[n] = k*p1x[n] + ak2*p2x[n]; + fy[n] = k*p1y[n] + ak2*p2y[n]; + fz[n] = k*p1z[n] + ak2*p2z[n]; + } + ptr += di; + } + } + } +} + +void CINTnabla1l_2e(double *f, const double *g, + const FINT li, const FINT lj, const FINT lk, const FINT ll, + const CINTEnvVars *envs) +{ + FINT i, j, k, l, n, ptr; + const FINT di = envs->g_stride_i; + const FINT dk = envs->g_stride_k; + const FINT dl = envs->g_stride_l; + const FINT dj = envs->g_stride_j; + const FINT nroots = envs->nrys_roots; + const double al2 = -2 * envs->al[0]; + DEF_GXYZ(const double, g, gx, gy, gz); + DEF_GXYZ(double, f, fx, fy, fz); + + const double *p1x = gx - dl; + const double *p1y = gy - dl; + const double *p1z = gz - dl; + const double *p2x = gx + dl; + const double *p2y = gy + dl; + const double *p2z = gz + dl; + for (j = 0; j <= lj; j++) { + + for (k = 0; k <= lk; k++) { + ptr = dj * j + dk * k; + for (i = 0; i <= li; i++) { + for (n = ptr; n < ptr+nroots; n++) { + fx[n] = al2 * p2x[n]; + fy[n] = al2 * p2y[n]; + fz[n] = al2 * p2z[n]; + } + ptr += di; + } + } + + for (l = 1; l <= ll; l++) { + for (k = 0; k <= lk; k++) { + ptr = dj * j + dl * l + dk * k; + for (i = 0; i <= li; i++, ptr += di) { + for (n = ptr; n < ptr+nroots; n++) { + fx[n] = l*p1x[n] + al2*p2x[n]; + fy[n] = l*p1y[n] + al2*p2y[n]; + fz[n] = l*p1z[n] + al2*p2z[n]; + } } + } + } + } +} + +void CINTx1i_2e(double *f, const double *g, const double *ri, + const FINT li, const FINT lj, const FINT lk, const FINT ll, + const CINTEnvVars *envs) +{ + FINT i, j, k, l, n, ptr; + const FINT di = envs->g_stride_i; + const FINT dk = envs->g_stride_k; + const FINT dl = envs->g_stride_l; + const FINT dj = envs->g_stride_j; + const FINT nroots = envs->nrys_roots; + DEF_GXYZ(const double, g, gx, gy, gz); + DEF_GXYZ(double, f, fx, fy, fz); + + const double *p1x = gx + di; + const double *p1y = gy + di; + const double *p1z = gz + di; + for (j = 0; j <= lj; j++) + for (l = 0; l <= ll; l++) { + for (k = 0; k <= lk; k++) { + + ptr = dj * j + dl * l + dk * k; + for (i = 0; i <= li; i++) { + for (n = ptr; n < ptr+nroots; n++) { + fx[n] = p1x[n] + ri[0] * gx[n]; + fy[n] = p1y[n] + ri[1] * gy[n]; + fz[n] = p1z[n] + ri[2] * gz[n]; + } + ptr += di; + } + } } +} + +void CINTx1j_2e(double *f, const double *g, const double *rj, + const FINT li, const FINT lj, const FINT lk, const FINT ll, + const CINTEnvVars *envs) +{ + FINT i, j, k, l, n, ptr; + const FINT di = envs->g_stride_i; + const FINT dk = envs->g_stride_k; + const FINT dl = envs->g_stride_l; + const FINT dj = envs->g_stride_j; + const FINT nroots = envs->nrys_roots; + DEF_GXYZ(const double, g, gx, gy, gz); + DEF_GXYZ(double, f, fx, fy, fz); + + const double *p1x = gx + dj; + const double *p1y = gy + dj; + const double *p1z = gz + dj; + for (j = 0; j <= lj; j++) + for (l = 0; l <= ll; l++) { + for (k = 0; k <= lk; k++) { + + ptr = dj * j + dl * l + dk * k; + for (i = 0; i <= li; i++) { + for (n = ptr; n < ptr+nroots; n++) { + fx[n] = p1x[n] + rj[0] * gx[n]; + fy[n] = p1y[n] + rj[1] * gy[n]; + fz[n] = p1z[n] + rj[2] * gz[n]; + } + ptr += di; + } + } } +} + +void CINTx1k_2e(double *f, const double *g, const double *rk, + const FINT li, const FINT lj, const FINT lk, const FINT ll, + const CINTEnvVars *envs) +{ + FINT i, j, k, l, n, ptr; + const FINT di = envs->g_stride_i; + const FINT dk = envs->g_stride_k; + const FINT dl = envs->g_stride_l; + const FINT dj = envs->g_stride_j; + const FINT nroots = envs->nrys_roots; + DEF_GXYZ(const double, g, gx, gy, gz); + DEF_GXYZ(double, f, fx, fy, fz); + + const double *p1x = gx + dk; + const double *p1y = gy + dk; + const double *p1z = gz + dk; + for (j = 0; j <= lj; j++) + for (l = 0; l <= ll; l++) { + for (k = 0; k <= lk; k++) { + + ptr = dj * j + dl * l + dk * k; + for (i = 0; i <= li; i++) { + for (n = ptr; n < ptr+nroots; n++) { + fx[n] = p1x[n] + rk[0] * gx[n]; + fy[n] = p1y[n] + rk[1] * gy[n]; + fz[n] = p1z[n] + rk[2] * gz[n]; + } + ptr += di; + } + } } +} + +void CINTx1l_2e(double *f, const double *g, const double *rl, + const FINT li, const FINT lj, const FINT lk, const FINT ll, + const CINTEnvVars *envs) +{ + FINT i, j, k, l, n, ptr; + const FINT di = envs->g_stride_i; + const FINT dk = envs->g_stride_k; + const FINT dl = envs->g_stride_l; + const FINT dj = envs->g_stride_j; + const FINT nroots = envs->nrys_roots; + DEF_GXYZ(const double, g, gx, gy, gz); + DEF_GXYZ(double, f, fx, fy, fz); + + const double *p1x = gx + dl; + const double *p1y = gy + dl; + const double *p1z = gz + dl; + for (j = 0; j <= lj; j++) + for (l = 0; l <= ll; l++) { + for (k = 0; k <= lk; k++) { + + ptr = dj * j + dl * l + dk * k; + for (i = 0; i <= li; i++) { + for (n = ptr; n < ptr+nroots; n++) { + fx[n] = p1x[n] + rl[0] * gx[n]; + fy[n] = p1y[n] + rl[1] * gy[n]; + fz[n] = p1z[n] + rl[2] * gz[n]; + } + ptr += di; + } + } } +} + + +#include +#include +#include +#include + +void CINTinit_int3c1e_EnvVars(CINTEnvVars *envs, FINT *ng, FINT *shls, + FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env); + +void CINTg3c1e_ovlp(double *g, double ai, double aj, double ak, + CINTEnvVars *envs); +void CINTg3c1e_nuc(double *g, double ai, double aj, double ak, double *rijk, + double *cr, double t2, CINTEnvVars *envs); + +void CINTnabla1i_3c1e(double *f, const double *g, + const FINT li, const FINT lj, const FINT lk, + const CINTEnvVars *envs); + +void CINTnabla1j_3c1e(double *f, const double *g, + const FINT li, const FINT lj, const FINT lk, + const CINTEnvVars *envs); + +void CINTnabla1k_3c1e(double *f, const double *g, + const FINT li, const FINT lj, const FINT lk, + const CINTEnvVars *envs); +void CINTx1i_3c1e(double *f, const double *g, const double *ri, + const FINT li, const FINT lj, const FINT lk, + const CINTEnvVars *envs); + +void CINTx1j_3c1e(double *f, const double *g, const double *rj, + const FINT li, const FINT lj, const FINT lk, + const CINTEnvVars *envs); + +void CINTx1k_3c1e(double *f, const double *g, const double *rk, + const FINT li, const FINT lj, const FINT lk, + const CINTEnvVars *envs); + +#define G3C1E_D_I(f, g, li, lj, lk) CINTnabla1i_3c1e(f, g, li, lj, lk, envs) +#define G3C1E_D_J(f, g, li, lj, lk) CINTnabla1j_3c1e(f, g, li, lj, lk, envs) +#define G3C1E_D_K(f, g, li, lj, lk) CINTnabla1k_3c1e(f, g, li, lj, lk, envs) + +#define G3C1E_R0I(f, g, li, lj, lk) CINTx1i_3c1e(f, g, ri, li, lj, lk, envs) +#define G3C1E_R0J(f, g, li, lj, lk) CINTx1j_3c1e(f, g, rj, li, lj, lk, envs) +#define G3C1E_R0K(f, g, li, lj, lk) CINTx1k_3c1e(f, g, rk, li, lj, lk, envs) + +#define G3C1E_RCI(f, g, li, lj, lk) CINTx1i_3c1e(f, g, dri, li, lj, lk, envs) +#define G3C1E_RCJ(f, g, li, lj, lk) CINTx1j_3c1e(f, g, drj, li, lj, lk, envs) +#define G3C1E_RCK(f, g, li, lj, lk) CINTx1k_3c1e(f, g, drk, li, lj, lk, envs) + +#define G3C1E_R_I(f, g, li, lj, lk) f = g + envs->g_stride_i +#define G3C1E_R_J(f, g, li, lj, lk) f = g + envs->g_stride_j +#define G3C1E_R_K(f, g, li, lj, lk) f = g + envs->g_stride_k + + +void CINTinit_2e_optimizer(CINTOpt **opt, FINT *atm, FINT natm, + FINT *bas, FINT nbas, double *env) +{ + CINTOpt *opt0 = (CINTOpt *)malloc(sizeof(CINTOpt)); + opt0->index_xyz_array = NULL; + opt0->non0ctr = NULL; + opt0->sortedidx = NULL; + opt0->nbas = nbas; + opt0->log_max_coeff = NULL; + opt0->pairdata = NULL; + *opt = opt0; +} +void CINTinit_optimizer(CINTOpt **opt, FINT *atm, FINT natm, + FINT *bas, FINT nbas, double *env) +{ + CINTinit_2e_optimizer(opt, atm, natm, bas, nbas, env); +} + +void CINTdel_2e_optimizer(CINTOpt **opt) +{ + CINTOpt *opt0 = *opt; + if (opt0 == NULL) { + return; + } + + if (opt0->index_xyz_array != NULL) { + free(opt0->index_xyz_array[0]); + free(opt0->index_xyz_array); + } + + if (opt0->non0ctr != NULL) { + free(opt0->sortedidx[0]); + free(opt0->sortedidx); + free(opt0->non0ctr[0]); + free(opt0->non0ctr); + } + + if (opt0->log_max_coeff != NULL) { + free(opt0->log_max_coeff[0]); + free(opt0->log_max_coeff); + } + + CINTdel_pairdata_optimizer(opt0); + + free(opt0); + *opt = NULL; +} +void CINTdel_optimizer(CINTOpt **opt) +{ + CINTdel_2e_optimizer(opt); +} + +void CINTno_optimizer(CINTOpt **opt, FINT *atm, FINT natm, + FINT *bas, FINT nbas, double *env) +{ + *opt = NULL; +} + +static FINT _make_fakebas(FINT *fakebas, FINT *bas, FINT nbas, double *env) +{ + FINT i; + FINT max_l = 0; + for (i = 0; i < nbas; i++) { + max_l = MAX(max_l, bas(ANG_OF,i)); + } + + FINT fakenbas = max_l + 1; + for (i = 0; i < BAS_SLOTS*fakenbas; i++) { + fakebas[i] = 0; + } + + + for (i = 0; i <= max_l; i++) { + fakebas[BAS_SLOTS*i+ANG_OF] = i; + } + return max_l; +} +static FINT *_allocate_index_xyz(CINTOpt *opt, FINT max_l, FINT l_allow, FINT order) +{ + FINT i; + FINT cumcart = (l_allow+1) * (l_allow+2) * (l_allow+3) / 6; + size_t ll = max_l + 1; + size_t cc = cumcart; + for (i = 1; i < order; i++) { + ll *= LMAX1; + cc *= cumcart; + } + FINT *buf = malloc(sizeof(FINT) * cc * 3); + FINT **ppbuf = malloc(sizeof(FINT*) * ll); + ppbuf[0] = buf; + for (i = 1; i < ll; i++) { + ppbuf[i] = NULL; + } + opt->index_xyz_array = ppbuf; + return buf; +} +static void gen_idx(CINTOpt *opt, void (*finit)(), void (*findex_xyz)(), + FINT order, FINT l_allow, FINT *ng, + FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) +{ + FINT i, j, k, l, ptr; + FINT fakebas[BAS_SLOTS*LMAX1]; + FINT max_l = _make_fakebas(fakebas, bas, nbas, env); + FINT fakenbas = max_l+1; + + l_allow = MIN(max_l, l_allow); + FINT *buf = _allocate_index_xyz(opt, max_l, l_allow, order); + + CINTEnvVars envs; + FINT shls[4] = {0,}; + if (order == 2) { + for (i = 0; i <= l_allow; i++) { + for (j = 0; j <= l_allow; j++) { + shls[0] = i; shls[1] = j; + (*finit)(&envs, ng, shls, atm, natm, fakebas, fakenbas, env); + ptr = i*LMAX1 + j; + opt->index_xyz_array[ptr] = buf; + (*findex_xyz)(buf, &envs); + buf += envs.nf * 3; + } } + + } else if (order == 3) { + for (i = 0; i <= l_allow; i++) { + for (j = 0; j <= l_allow; j++) { + for (k = 0; k <= l_allow; k++) { + shls[0] = i; shls[1] = j; shls[2] = k; + (*finit)(&envs, ng, shls, atm, natm, fakebas, fakenbas, env); + ptr = i*LMAX1*LMAX1 + j*LMAX1 + k; + opt->index_xyz_array[ptr] = buf; + (*findex_xyz)(buf, &envs); + buf += envs.nf * 3; + } } } + + } else { + for (i = 0; i <= l_allow; i++) { + for (j = 0; j <= l_allow; j++) { + for (k = 0; k <= l_allow; k++) { + for (l = 0; l <= l_allow; l++) { + shls[0] = i; shls[1] = j; shls[2] = k; shls[3] = l; + (*finit)(&envs, ng, shls, atm, natm, fakebas, fakenbas, env); + ptr = i*LMAX1*LMAX1*LMAX1 + + j*LMAX1*LMAX1 + + k*LMAX1 + + l; + opt->index_xyz_array[ptr] = buf; + (*findex_xyz)(buf, &envs); + buf += envs.nf * 3; + } } } } + } +} + +void CINTall_1e_optimizer(CINTOpt **opt, FINT *ng, + FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) +{ + CINTinit_2e_optimizer(opt, atm, natm, bas, nbas, env); + CINTOpt_set_log_maxc(*opt, atm, natm, bas, nbas, env); + CINTOpt_set_non0coeff(*opt, atm, natm, bas, nbas, env); + gen_idx(*opt, &CINTinit_int1e_EnvVars, &CINTg1e_index_xyz, + 2, ANG_MAX, ng, atm, natm, bas, nbas, env); +} + +void CINTall_2e_optimizer(CINTOpt **opt, FINT *ng, + FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) +{ + CINTinit_2e_optimizer(opt, atm, natm, bas, nbas, env); + CINTOpt_setij(*opt, ng, atm, natm, bas, nbas, env); + CINTOpt_set_non0coeff(*opt, atm, natm, bas, nbas, env); + gen_idx(*opt, &CINTinit_int2e_EnvVars, &CINTg2e_index_xyz, + 4, 6, ng, atm, natm, bas, nbas, env); +} + +void CINTall_3c2e_optimizer(CINTOpt **opt, FINT *ng, + FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) +{ + CINTinit_2e_optimizer(opt, atm, natm, bas, nbas, env); + CINTOpt_setij(*opt, ng, atm, natm, bas, nbas, env); + CINTOpt_set_non0coeff(*opt, atm, natm, bas, nbas, env); + gen_idx(*opt, &CINTinit_int3c2e_EnvVars, &CINTg2e_index_xyz, + 3, 12, ng, atm, natm, bas, nbas, env); +} + +void CINTall_2c2e_optimizer(CINTOpt **opt, FINT *ng, + FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) +{ + CINTinit_2e_optimizer(opt, atm, natm, bas, nbas, env); + CINTOpt_set_log_maxc(*opt, atm, natm, bas, nbas, env); + CINTOpt_set_non0coeff(*opt, atm, natm, bas, nbas, env); + gen_idx(*opt, &CINTinit_int2c2e_EnvVars, &CINTg1e_index_xyz, + 2, ANG_MAX, ng, atm, natm, bas, nbas, env); +} + +void CINTg3c1e_index_xyz(FINT *idx, const CINTEnvVars *envs); +void CINTall_3c1e_optimizer(CINTOpt **opt, FINT *ng, + FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) +{ + CINTinit_2e_optimizer(opt, atm, natm, bas, nbas, env); + CINTOpt_setij(*opt, ng, atm, natm, bas, nbas, env); + CINTOpt_set_non0coeff(*opt, atm, natm, bas, nbas, env); + gen_idx(*opt, &CINTinit_int3c1e_EnvVars, &CINTg3c1e_index_xyz, + 3, 12, ng, atm, natm, bas, nbas, env); +} + +void CINTall_1e_grids_optimizer(CINTOpt **opt, FINT *ng, + FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) +{ + CINTinit_2e_optimizer(opt, atm, natm, bas, nbas, env); + CINTOpt_set_log_maxc(*opt, atm, natm, bas, nbas, env); + CINTOpt_set_non0coeff(*opt, atm, natm, bas, nbas, env); + gen_idx(*opt, &CINTinit_int1e_grids_EnvVars, &CINTg1e_index_xyz, + 2, ANG_MAX, ng, atm, natm, bas, nbas, env); +} + +#ifdef WITH_F12 +void CINTinit_int2e_stg_EnvVars(CINTEnvVars *envs, FINT *ng, FINT *shls, + FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env); +void CINTall_2e_stg_optimizer(CINTOpt **opt, FINT *ng, + FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) +{ + CINTinit_2e_optimizer(opt, atm, natm, bas, nbas, env); + CINTOpt_setij(*opt, ng, atm, natm, bas, nbas, env); + CINTOpt_set_non0coeff(*opt, atm, natm, bas, nbas, env); + gen_idx(*opt, &CINTinit_int2e_stg_EnvVars, &CINTg2e_index_xyz, + 4, 6, ng, atm, natm, bas, nbas, env); +} +#endif + +void CINTOpt_log_max_pgto_coeff(double *log_maxc, double *coeff, FINT nprim, FINT nctr) +{ + FINT i, ip; + double maxc; + for (ip = 0; ip < nprim; ip++) { + maxc = 0; + for (i = 0; i < nctr; i++) { + maxc = MAX(maxc, fabs(coeff[i*nprim+ip])); + } + log_maxc[ip] = approx_log(maxc); + } +} + +void CINTOpt_set_log_maxc(CINTOpt *opt, FINT *atm, FINT natm, + FINT *bas, FINT nbas, double *env) +{ + FINT i, iprim, ictr; + double *ci; + size_t tot_prim = 0; + for (i = 0; i < nbas; i++) { + tot_prim += bas(NPRIM_OF, i); + } + if (tot_prim == 0) { + return; + } + + opt->log_max_coeff = malloc(sizeof(double *) * MAX(nbas, 1)); + double *plog_maxc = malloc(sizeof(double) * tot_prim); + opt->log_max_coeff[0] = plog_maxc; + for (i = 0; i < nbas; i++) { + iprim = bas(NPRIM_OF, i); + ictr = bas(NCTR_OF, i); + ci = env + bas(PTR_COEFF, i); + opt->log_max_coeff[i] = plog_maxc; + CINTOpt_log_max_pgto_coeff(plog_maxc, ci, iprim, ictr); + plog_maxc += iprim; + } +} + +FINT CINTset_pairdata(PairData *pairdata, double *ai, double *aj, double *ri, double *rj, + double *log_maxci, double *log_maxcj, + FINT li_ceil, FINT lj_ceil, FINT iprim, FINT jprim, + double rr_ij, double expcutoff, double *env) +{ + FINT ip, jp, n; + double aij, eij, cceij, wj; + + + + + + + aij = ai[iprim-1] + aj[jprim-1]; + double log_rr_ij = 1.7 - 1.5 * approx_log(aij); + int lij = li_ceil + lj_ceil; + if (lij > 0) { + double dist_ij = sqrt(rr_ij); + double omega = env[PTR_RANGE_OMEGA]; + if (omega < 0) { + double r_guess = 8.; + double omega2 = omega * omega; + double theta = omega2 / (omega2 + aij); + log_rr_ij += lij * approx_log(dist_ij + theta*r_guess + 1.); + } else { + log_rr_ij += lij * approx_log(dist_ij + 1.); + } + } + PairData *pdata; + + FINT empty = 1; + for (n = 0, jp = 0; jp < jprim; jp++) { + for (ip = 0; ip < iprim; ip++, n++) { + aij = 1/(ai[ip] + aj[jp]); + eij = rr_ij * ai[ip] * aj[jp] * aij; + cceij = eij - log_rr_ij - log_maxci[ip] - log_maxcj[jp]; + pdata = pairdata + n; + pdata->cceij = cceij; + if (cceij < expcutoff) { + empty = 0; + wj = aj[jp] * aij; + pdata->rij[0] = ri[0] + wj * (rj[0]-ri[0]); + pdata->rij[1] = ri[1] + wj * (rj[1]-ri[1]); + pdata->rij[2] = ri[2] + wj * (rj[2]-ri[2]); + pdata->eij = exp(-eij); + } else { + pdata->rij[0] = 1e18; + pdata->rij[1] = 1e18; + pdata->rij[2] = 1e18; + pdata->eij = 0; + } + } + } + return empty; +} + +void CINTOpt_setij(CINTOpt *opt, FINT *ng, + FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) +{ + FINT i, j, ip, jp; + FINT iprim, jprim, li, lj; + double *ai, *aj, *ri, *rj; + double expcutoff; + if (env[PTR_EXPCUTOFF] == 0) { + expcutoff = EXPCUTOFF; + } else { + expcutoff = MAX(MIN_EXPCUTOFF, env[PTR_EXPCUTOFF]); + } + + if (opt->log_max_coeff == NULL) { + CINTOpt_set_log_maxc(opt, atm, natm, bas, nbas, env); + } + double **log_max_coeff = opt->log_max_coeff; + double *log_maxci, *log_maxcj; + + size_t tot_prim = 0; + for (i = 0; i < nbas; i++) { + tot_prim += bas(NPRIM_OF, i); + } + if (tot_prim == 0 || tot_prim > MAX_PGTO_FOR_PAIRDATA) { + return; + } + opt->pairdata = malloc(sizeof(PairData *) * MAX(nbas * nbas, 1)); + PairData *pdata = malloc(sizeof(PairData) * tot_prim * tot_prim); + opt->pairdata[0] = pdata; + + FINT ijkl_inc; + if ((ng[IINC]+ng[JINC]) > (ng[KINC]+ng[LINC])) { + ijkl_inc = ng[IINC] + ng[JINC]; + } else { + ijkl_inc = ng[KINC] + ng[LINC]; + } + + FINT empty; + double rr; + PairData *pdata0; + for (i = 0; i < nbas; i++) { + ri = env + atm(PTR_COORD,bas(ATOM_OF,i)); + ai = env + bas(PTR_EXP,i); + iprim = bas(NPRIM_OF,i); + li = bas(ANG_OF,i); + log_maxci = log_max_coeff[i]; + + for (j = 0; j <= i; j++) { + rj = env + atm(PTR_COORD,bas(ATOM_OF,j)); + aj = env + bas(PTR_EXP,j); + jprim = bas(NPRIM_OF,j); + lj = bas(ANG_OF,j); + log_maxcj = log_max_coeff[j]; + rr = (ri[0]-rj[0])*(ri[0]-rj[0]) + + (ri[1]-rj[1])*(ri[1]-rj[1]) + + (ri[2]-rj[2])*(ri[2]-rj[2]); + + empty = CINTset_pairdata(pdata, ai, aj, ri, rj, log_maxci, log_maxcj, + li+ijkl_inc, lj, iprim, jprim, rr, expcutoff, env); + if (i == 0 && j == 0) { + opt->pairdata[0] = pdata; + pdata += iprim * jprim; + } else if (!empty) { + opt->pairdata[i*nbas+j] = pdata; + pdata += iprim * jprim; + if (i != j) { + opt->pairdata[j*nbas+i] = pdata; + pdata0 = opt->pairdata[i*nbas+j]; + + for (ip = 0; ip < iprim; ip++) { + for (jp = 0; jp < jprim; jp++, pdata++) { + memcpy(pdata, pdata0+jp*iprim+ip, + sizeof(PairData)); + } } + } + } else { + opt->pairdata[i*nbas+j] = NOVALUE; + opt->pairdata[j*nbas+i] = NOVALUE; + } + } + } +} + +void CINTdel_pairdata_optimizer(CINTOpt *cintopt) +{ + if (cintopt != NULL && cintopt->pairdata != NULL) { + free(cintopt->pairdata[0]); + free(cintopt->pairdata); + cintopt->pairdata = NULL; + } +} + +void CINTOpt_non0coeff_byshell(FINT *sortedidx, FINT *non0ctr, double *ci, + FINT iprim, FINT ictr) +{ + FINT ip, j, k, kp; + FINT zeroidx[ictr]; + for (ip = 0; ip < iprim; ip++) { + for (j = 0, k = 0, kp = 0; j < ictr; j++) { + if (ci[iprim*j+ip] != 0) { + sortedidx[k] = j; + k++; + } else { + zeroidx[kp] = j; + kp++; + } + } + + for (j = 0; j < kp; j++) { + sortedidx[k+j] = zeroidx[j]; + } + non0ctr[ip] = k; + sortedidx += ictr; + } +} + +void CINTOpt_set_non0coeff(CINTOpt *opt, FINT *atm, FINT natm, + FINT *bas, FINT nbas, double *env) +{ + FINT i, iprim, ictr; + double *ci; + size_t tot_prim = 0; + size_t tot_prim_ctr = 0; + for (i = 0; i < nbas; i++) { + tot_prim += bas(NPRIM_OF, i); + tot_prim_ctr += bas(NPRIM_OF, i) * bas(NCTR_OF,i); + } + if (tot_prim == 0) { + return; + } + + opt->non0ctr = malloc(sizeof(FINT *) * MAX(nbas, 1)); + opt->sortedidx = malloc(sizeof(FINT *) * MAX(nbas, 1)); + FINT *pnon0ctr = malloc(sizeof(FINT) * tot_prim); + FINT *psortedidx = malloc(sizeof(FINT) * tot_prim_ctr); + opt->non0ctr[0] = pnon0ctr; + opt->sortedidx[0] = psortedidx; + for (i = 0; i < nbas; i++) { + iprim = bas(NPRIM_OF, i); + ictr = bas(NCTR_OF, i); + ci = env + bas(PTR_COEFF, i); + opt->non0ctr[i] = pnon0ctr; + opt->sortedidx[i] = psortedidx; + CINTOpt_non0coeff_byshell(psortedidx, pnon0ctr, ci, iprim, ictr); + pnon0ctr += iprim; + psortedidx += iprim * ictr; + } +} + +#include +#include + +#define PRIM2CTR0(ctrsymb, gp, ngp) \ + if (ctrsymb##_ctr > 1) {\ + if (*ctrsymb##empty) { \ + CINTprim_to_ctr_0(gctr##ctrsymb, gp, c##ctrsymb+ctrsymb##p, \ + ngp, ctrsymb##_prim, ctrsymb##_ctr, \ + non0ctr##ctrsymb[ctrsymb##p], \ + non0idx##ctrsymb+ctrsymb##p*ctrsymb##_ctr); \ + } else { \ + CINTprim_to_ctr_1(gctr##ctrsymb, gp, c##ctrsymb+ctrsymb##p, \ + ngp, ctrsymb##_prim, ctrsymb##_ctr, \ + non0ctr##ctrsymb[ctrsymb##p], \ + non0idx##ctrsymb+ctrsymb##p*ctrsymb##_ctr); \ + } \ + } \ + *ctrsymb##empty = 0 + +static void make_g1e_gout(double *gout, double *g, FINT *idx, + CINTEnvVars *envs, FINT empty, FINT int1e_type); + +FINT CINT1e_loop(double *gctr, CINTEnvVars *envs, double *cache, FINT int1e_type) +{ + FINT *shls = envs->shls; + FINT *bas = envs->bas; + double *env = envs->env; + FINT i_sh = shls[0]; + FINT j_sh = shls[1]; + FINT i_ctr = envs->x_ctr[0]; + FINT j_ctr = envs->x_ctr[1]; + FINT i_prim = bas(NPRIM_OF, i_sh); + FINT j_prim = bas(NPRIM_OF, j_sh); + double *ai = env + bas(PTR_EXP, i_sh); + double *aj = env + bas(PTR_EXP, j_sh); + double *ci = env + bas(PTR_COEFF, i_sh); + double *cj = env + bas(PTR_COEFF, j_sh); + FINT n_comp = envs->ncomp_e1 * envs->ncomp_tensor; + + double expcutoff = envs->expcutoff; + double *log_maxci, *log_maxcj; + PairData *pdata_base, *pdata_ij; + MALLOC_INSTACK(log_maxci, i_prim+j_prim); + MALLOC_INSTACK(pdata_base, i_prim*j_prim); + log_maxcj = log_maxci + i_prim; + CINTOpt_log_max_pgto_coeff(log_maxci, ci, i_prim, i_ctr); + CINTOpt_log_max_pgto_coeff(log_maxcj, cj, j_prim, j_ctr); + if (CINTset_pairdata(pdata_base, ai, aj, envs->ri, envs->rj, + log_maxci, log_maxcj, envs->li_ceil, envs->lj_ceil, + i_prim, j_prim, SQUARE(envs->rirj), expcutoff, env)) { + return 0; + } + + double fac1i, fac1j, expij; + FINT ip, jp; + FINT empty[4] = {1, 1, 1, 1}; + FINT *gempty = empty + 0; + FINT *iempty = empty + 1; + FINT *jempty = empty + 2; + double *rij; + FINT *idx; + MALLOC_INSTACK(idx, envs->nf * 3); + CINTg1e_index_xyz(idx, envs); + + FINT *non0ctri, *non0ctrj; + FINT *non0idxi, *non0idxj; + MALLOC_INSTACK(non0ctri, i_prim+j_prim+i_prim*i_ctr+j_prim*j_ctr); + non0ctrj = non0ctri + i_prim; + non0idxi = non0ctrj + j_prim; + non0idxj = non0idxi + i_prim*i_ctr; + CINTOpt_non0coeff_byshell(non0idxi, non0ctri, ci, i_prim, i_ctr); + CINTOpt_non0coeff_byshell(non0idxj, non0ctrj, cj, j_prim, j_ctr); + + const FINT nc = i_ctr * j_ctr; + + const FINT leng = envs->g_size * 3 * ((1<gbits)+1); + const FINT lenj = envs->nf * nc * n_comp; + const FINT leni = envs->nf * i_ctr * n_comp; + const FINT len0 = envs->nf * n_comp; + const FINT len = leng + lenj + leni + len0; + double *g, *gout, *gctri, *gctrj; + MALLOC_INSTACK(g, len); + double *g1 = g + leng; + if (n_comp == 1) { + gctrj = gctr; + } else { + gctrj = g1; + g1 += lenj; + } + if (j_ctr == 1) { + gctri = gctrj; + iempty = jempty; + } else { + gctri = g1; + g1 += leni; + } + if (i_ctr == 1) { + gout = gctri; + gempty = iempty; + } else { + gout = g1; + } + + double common_factor = envs->common_factor + * CINTcommon_fac_sp(envs->i_l) * CINTcommon_fac_sp(envs->j_l); + + pdata_ij = pdata_base; + for (jp = 0; jp < j_prim; jp++) { + envs->aj[0] = aj[jp]; + if (j_ctr == 1) { + fac1j = common_factor * cj[jp]; + } else { + fac1j = common_factor; + *iempty = 1; + } + for (ip = 0; ip < i_prim; ip++, pdata_ij++) { + if (pdata_ij->cceij > expcutoff) { + continue; + } + envs->ai[0] = ai[ip]; + expij = pdata_ij->eij; + rij = pdata_ij->rij; + envs->rij[0] = rij[0]; + envs->rij[1] = rij[1]; + envs->rij[2] = rij[2]; + if (i_ctr == 1) { + fac1i = fac1j*ci[ip]*expij; + } else { + fac1i = fac1j*expij; + } + envs->fac[0] = fac1i; + make_g1e_gout(gout, g, idx, envs, *gempty, int1e_type); + PRIM2CTR0(i, gout, envs->nf*n_comp); + } + if (!*iempty) { + PRIM2CTR0(j, gctri, envs->nf*i_ctr*n_comp); + } + } + + if (n_comp > 1 && !*jempty) { + CINTdmat_transpose(gctr, gctrj, envs->nf*nc, n_comp); + } + return !*jempty; +} + +CACHE_SIZE_T int1e_cache_size(CINTEnvVars *envs) +{ + FINT *shls = envs->shls; + FINT *bas = envs->bas; + FINT i_prim = bas(NPRIM_OF, shls[0]); + FINT j_prim = bas(NPRIM_OF, shls[1]); + FINT *x_ctr = envs->x_ctr; + FINT nc = envs->nf * x_ctr[0] * x_ctr[1]; + FINT n_comp = envs->ncomp_e1 * envs->ncomp_tensor; + FINT leng = envs->g_size*3*((1<gbits)+1); + FINT lenj = envs->nf * nc * n_comp; + FINT leni = envs->nf * x_ctr[0] * n_comp; + FINT len0 = envs->nf*n_comp; + FINT pdata_size = (i_prim*j_prim * 5 + + i_prim * x_ctr[0] + + j_prim * x_ctr[1] + +(i_prim+j_prim)*2 + envs->nf*3); + FINT cache_size = MAX(nc*n_comp + leng+lenj+leni+len0 + pdata_size, + nc*n_comp + envs->nf*8*OF_CMPLX); + return cache_size; +} + +CACHE_SIZE_T CINT1e_drv(double *out, FINT *dims, CINTEnvVars *envs, + double *cache, void (*f_c2s)(), FINT int1e_type) +{ + if (out == NULL) { + return int1e_cache_size(envs); + } + FINT *x_ctr = envs->x_ctr; + FINT nc = envs->nf * x_ctr[0] * x_ctr[1]; + FINT n_comp = envs->ncomp_e1 * envs->ncomp_tensor; + double *stack = NULL; + if (cache == NULL) { + size_t cache_size = int1e_cache_size(envs); + stack = malloc(sizeof(double)*cache_size); + cache = stack; + } + double *gctr; + MALLOC_INSTACK(gctr, nc*n_comp); + + FINT has_value = CINT1e_loop(gctr, envs, cache, int1e_type); + + FINT counts[4]; + if (dims == NULL) { + dims = counts; + } + if (f_c2s == &c2s_sph_1e) { + counts[0] = (envs->i_l*2+1) * x_ctr[0]; + counts[1] = (envs->j_l*2+1) * x_ctr[1]; + } else if (f_c2s == &c2s_cart_1e) { + counts[0] = envs->nfi * x_ctr[0]; + counts[1] = envs->nfj * x_ctr[1]; + } + counts[2] = 1; + counts[3] = 1; + FINT nout = dims[0] * dims[1]; + FINT n; + if (has_value) { + for (n = 0; n < n_comp; n++) { + (*f_c2s)(out+nout*n, gctr+nc*n, dims, envs, cache); + } + } else { + for (n = 0; n < n_comp; n++) { + c2s_dset0(out+nout*n, dims, counts); + } + } + + if (stack != NULL) { + free(stack); + } + return has_value; +} + +CACHE_SIZE_T CINT1e_spinor_drv(double complex *out, FINT *dims, CINTEnvVars *envs, + double *cache, void (*f_c2s)(), FINT int1e_type) +{ + if (out == NULL) { + return int1e_cache_size(envs); + } + FINT *x_ctr = envs->x_ctr; + FINT nc = envs->nf * x_ctr[0] * x_ctr[1] * envs->ncomp_e1; + double *stack = NULL; + if (cache == NULL) { + size_t cache_size = int1e_cache_size(envs); + stack = malloc(sizeof(double)*cache_size); + cache = stack; + } + double *gctr; + MALLOC_INSTACK(gctr, nc*envs->ncomp_tensor); + + FINT has_value = CINT1e_loop(gctr, envs, cache, int1e_type); + + FINT counts[4]; + if (dims == NULL) { + dims = counts; + } + counts[0] = CINTcgto_spinor(envs->shls[0], envs->bas); + counts[1] = CINTcgto_spinor(envs->shls[1], envs->bas); + counts[2] = 1; + counts[3] = 1; + FINT nout = dims[0] * dims[1]; + FINT n; + if (has_value) { + for (n = 0; n < envs->ncomp_tensor; n++) { + (*f_c2s)(out+nout*n, gctr+nc*n, dims, envs, cache); + } + } else { + for (n = 0; n < envs->ncomp_tensor; n++) { + c2s_zset0(out+nout*n, dims, counts); + } + } + + if (stack != NULL) { + free(stack); + } + return has_value; +} + +static void make_g1e_gout(double *gout, double *g, FINT *idx, + CINTEnvVars *envs, FINT empty, FINT int1e_type) +{ + FINT ia; + switch (int1e_type) { + case 0: + CINTg1e_ovlp(g, envs); + (*envs->f_gout)(gout, g, idx, envs, empty); + break; + case 1: + CINTg1e_nuc(g, envs, -1); + (*envs->f_gout)(gout, g, idx, envs, empty); + break; + case 2: + for (ia = 0; ia < envs->natm; ia++) { + CINTg1e_nuc(g, envs, ia); + (*envs->f_gout)(gout, g, idx, envs, (empty && ia == 0)); + } + break; + } +} + +void CINTgout1e(double *gout, double *g, FINT *idx, CINTEnvVars *envs, FINT empty) +{ + FINT nf = envs->nf; + FINT n, ix, iy, iz; + if (empty) { + for (n = 0; n < nf; n++) { + ix = idx[n*3+0]; + iy = idx[n*3+1]; + iz = idx[n*3+2]; + gout[n] = g[ix] * g[iy] * g[iz]; + } + } else { + for (n = 0; n < nf; n++) { + ix = idx[n*3+0]; + iy = idx[n*3+1]; + iz = idx[n*3+2]; + gout[n] += g[ix] * g[iy] * g[iz]; + } + } +} + +void CINTgout1e_nuc(double *gout, double *g, FINT *idx, CINTEnvVars *envs, FINT empty) +{ + FINT nf = envs->nf; + FINT nrys_roots = envs->nrys_roots; + FINT n, i; + double *gx, *gy, *gz; + double s; + + if (empty) { + for (n = 0; n < nf; n++) { + gx = g + idx[n*3+0]; + gy = g + idx[n*3+1]; + gz = g + idx[n*3+2]; + s = 0; + for (i = 0; i < nrys_roots; i++) { + s += gx[i] * gy[i] * gz[i]; + } + gout[n] = s; + } + } else { + for (n = 0; n < nf; n++) { + gx = g + idx[n*3+0]; + gy = g + idx[n*3+1]; + gz = g + idx[n*3+2]; + s = 0; + for (i = 0; i < nrys_roots; i++) { + s += gx[i] * gy[i] * gz[i]; + } + gout[n] += s; + } + } +} + +CACHE_SIZE_T int1e_ovlp_sph(double *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, + FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) +{ + FINT ng[] = {0, 0, 0, 0, 0, 1, 1, 1}; + CINTEnvVars envs; + CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); + envs.f_gout = &CINTgout1e; + return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 0); +} + +CACHE_SIZE_T int1e_ovlp_cart(double *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, + FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) +{ + FINT ng[] = {0, 0, 0, 0, 0, 1, 1, 1}; + CINTEnvVars envs; + CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); + envs.f_gout = &CINTgout1e; + return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 0); +} + +CACHE_SIZE_T int1e_ovlp_spinor(double complex *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, + FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) +{ + FINT ng[] = {0, 0, 0, 0, 0, 1, 1, 1}; + CINTEnvVars envs; + CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); + envs.f_gout = &CINTgout1e; + return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 0); +} + +void int1e_ovlp_optimizer(CINTOpt **opt, FINT *atm, FINT natm, + FINT *bas, FINT nbas, double *env) +{ + *opt = NULL; +} + +CACHE_SIZE_T int1e_nuc_sph(double *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, + FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) +{ + FINT ng[] = {0, 0, 0, 0, 0, 1, 0, 1}; + CINTEnvVars envs; + CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); + envs.f_gout = &CINTgout1e_nuc; + return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 2); +} + +CACHE_SIZE_T int1e_nuc_cart(double *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, + FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) +{ + FINT ng[] = {0, 0, 0, 0, 0, 1, 0, 1}; + CINTEnvVars envs; + CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); + envs.f_gout = &CINTgout1e_nuc; + return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 2); +} + +CACHE_SIZE_T int1e_nuc_spinor(double complex *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, + FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) +{ + FINT ng[] = {0, 0, 0, 0, 0, 1, 0, 1}; + CINTEnvVars envs; + CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); + envs.f_gout = &CINTgout1e_nuc; + return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 2); +} + +void int1e_nuc_optimizer(CINTOpt **opt, FINT *atm, FINT natm, + FINT *bas, FINT nbas, double *env) +{ + *opt = NULL; +} + +ALL_CINT(int1e_ovlp); +ALL_CINT(int1e_nuc); +ALL_CINT_FORTRAN_(int1e_ovlp); +ALL_CINT_FORTRAN_(int1e_nuc); + +#include +#include +#include +#include + +#define gctrg gout +#define gctrm gctr +#define mempty empty +#define m_ctr n_comp +#define ALIAS_ADDR_IF_EQUAL(x, y) \ + if (y##_ctr == 1) { \ + gctr##x = gctr##y; \ + x##empty = y##empty; \ + } else { \ + gctr##x = g1; \ + g1 += len##x; \ + } + +#define PRIM2CTR(ctrsymb, gp, ngp) \ + if (ctrsymb##_ctr > 1) {\ + if (*ctrsymb##empty) { \ + CINTprim_to_ctr_0(gctr##ctrsymb, gp, c##ctrsymb+ctrsymb##p, \ + ngp, ctrsymb##_prim, ctrsymb##_ctr, \ + non0ctr##ctrsymb[ctrsymb##p], \ + non0idx##ctrsymb+ctrsymb##p*ctrsymb##_ctr); \ + } else { \ + CINTprim_to_ctr_1(gctr##ctrsymb, gp, c##ctrsymb+ctrsymb##p, \ + ngp, ctrsymb##_prim, ctrsymb##_ctr, \ + non0ctr##ctrsymb[ctrsymb##p], \ + non0idx##ctrsymb+ctrsymb##p*ctrsymb##_ctr); \ + } \ + } \ + *ctrsymb##empty = 0 + +#define TRANSPOSE(a) \ + if (*empty) { \ + CINTdmat_transpose(gctr, a, nf*nc, n_comp); \ + *empty = 0; \ + } else { \ + CINTdplus_transpose(gctr, a, nf*nc, n_comp); \ + } \ + +FINT CINT2e_loop_nopt(double *gctr, CINTEnvVars *envs, double *cache, FINT *empty) +{ + + FINT *shls = envs->shls; + FINT *bas = envs->bas; + double *env = envs->env; + FINT i_sh = shls[0]; + FINT j_sh = shls[1]; + FINT k_sh = shls[2]; + FINT l_sh = shls[3]; + FINT i_ctr = envs->x_ctr[0]; + FINT j_ctr = envs->x_ctr[1]; + FINT k_ctr = envs->x_ctr[2]; + FINT l_ctr = envs->x_ctr[3]; + FINT i_prim = bas(NPRIM_OF, i_sh); + FINT j_prim = bas(NPRIM_OF, j_sh); + FINT k_prim = bas(NPRIM_OF, k_sh); + FINT l_prim = bas(NPRIM_OF, l_sh); + + + double *rk = envs->rk; + double *rl = envs->rl; + double *ai = env + bas(PTR_EXP, i_sh); + double *aj = env + bas(PTR_EXP, j_sh); + double *ak = env + bas(PTR_EXP, k_sh); + double *al = env + bas(PTR_EXP, l_sh); + double *ci = env + bas(PTR_COEFF, i_sh); + double *cj = env + bas(PTR_COEFF, j_sh); + double *ck = env + bas(PTR_COEFF, k_sh); + double *cl = env + bas(PTR_COEFF, l_sh); + double expcutoff = envs->expcutoff; + double rr_ij = SQUARE(envs->rirj); + double rr_kl = SQUARE(envs->rkrl); + double *log_maxci, *log_maxcj, *log_maxck, *log_maxcl; + PairData *pdata_base, *pdata_ij; + MALLOC_INSTACK(log_maxci, i_prim+j_prim+k_prim+l_prim); + MALLOC_INSTACK(pdata_base, i_prim*j_prim); + log_maxcj = log_maxci + i_prim; + log_maxck = log_maxcj + j_prim; + log_maxcl = log_maxck + k_prim; + CINTOpt_log_max_pgto_coeff(log_maxci, ci, i_prim, i_ctr); + CINTOpt_log_max_pgto_coeff(log_maxcj, cj, j_prim, j_ctr); + if (CINTset_pairdata(pdata_base, ai, aj, envs->ri, envs->rj, + log_maxci, log_maxcj, envs->li_ceil, envs->lj_ceil, + i_prim, j_prim, rr_ij, expcutoff, env)) { + return 0; + } + CINTOpt_log_max_pgto_coeff(log_maxck, ck, k_prim, k_ctr); + CINTOpt_log_max_pgto_coeff(log_maxcl, cl, l_prim, l_ctr); + + FINT n_comp = envs->ncomp_e1 * envs->ncomp_e2 * envs->ncomp_tensor; + size_t nf = envs->nf; + double fac1i, fac1j, fac1k, fac1l; + FINT ip, jp, kp, lp; + FINT _empty[5] = {1, 1, 1, 1, 1}; + FINT *iempty = _empty + 0; + FINT *jempty = _empty + 1; + FINT *kempty = _empty + 2; + FINT *lempty = _empty + 3; + FINT *gempty = _empty + 4; + + + int lkl = envs->lk_ceil + envs->ll_ceil; + double akl, ekl, expijkl, ccekl, log_rr_kl, eijcutoff, cutoff; + double rkl[3]; + double *rij; + akl = ak[k_prim-1] + al[l_prim-1]; + log_rr_kl = 1.7 - 1.5 * approx_log(akl); + double omega = env[PTR_RANGE_OMEGA]; + if (omega < 0) { + + + + + + if (envs->rys_order > 1) { + double r_guess = 8.; + double omega2 = omega * omega; + int lij = envs->li_ceil + envs->lj_ceil; + if (lij > 0) { + double aij = ai[i_prim-1] + aj[j_prim-1]; + double dist_ij = sqrt(rr_ij); + double theta = omega2 / (omega2 + aij); + expcutoff += lij * approx_log( + (dist_ij+theta*r_guess+1.)/(dist_ij+1.)); + } + if (lkl > 0) { + double theta = omega2 / (omega2 + akl); + log_rr_kl += lkl * approx_log( + sqrt(rr_kl) + theta*r_guess + 1.); + } + } + } else { + if (lkl > 0) { + log_rr_kl += lkl * approx_log(sqrt(rr_kl) + 1.); + } + } + + FINT *idx; + MALLOC_INSTACK(idx, nf * 3); + CINTg2e_index_xyz(idx, envs); + + FINT *non0ctri, *non0ctrj, *non0ctrk, *non0ctrl; + FINT *non0idxi, *non0idxj, *non0idxk, *non0idxl; + MALLOC_INSTACK(non0ctri, i_prim+j_prim+k_prim+l_prim+i_prim*i_ctr+j_prim*j_ctr+k_prim*k_ctr+l_prim*l_ctr); + non0ctrj = non0ctri + i_prim; + non0ctrk = non0ctrj + j_prim; + non0ctrl = non0ctrk + k_prim; + non0idxi = non0ctrl + l_prim; + non0idxj = non0idxi + i_prim*i_ctr; + non0idxk = non0idxj + j_prim*j_ctr; + non0idxl = non0idxk + k_prim*k_ctr; + CINTOpt_non0coeff_byshell(non0idxi, non0ctri, ci, i_prim, i_ctr); + CINTOpt_non0coeff_byshell(non0idxj, non0ctrj, cj, j_prim, j_ctr); + CINTOpt_non0coeff_byshell(non0idxk, non0ctrk, ck, k_prim, k_ctr); + CINTOpt_non0coeff_byshell(non0idxl, non0ctrl, cl, l_prim, l_ctr); + + FINT nc = i_ctr * j_ctr * k_ctr * l_ctr; + + size_t leng = envs->g_size * 3 * ((1<gbits)+1); + size_t lenl = nf * nc * n_comp; + size_t lenk = nf * i_ctr * j_ctr * k_ctr * n_comp; + size_t lenj = nf * i_ctr * j_ctr * n_comp; + size_t leni = nf * i_ctr * n_comp; + size_t len0 = nf * n_comp; + size_t len = leng + lenl + lenk + lenj + leni + len0; + double *g; + MALLOC_INSTACK(g, len); + double *g1 = g + leng; + double *gout, *gctri, *gctrj, *gctrk, *gctrl; + ALIAS_ADDR_IF_EQUAL(l, m); + ALIAS_ADDR_IF_EQUAL(k, l); + ALIAS_ADDR_IF_EQUAL(j, k); + ALIAS_ADDR_IF_EQUAL(i, j); + ALIAS_ADDR_IF_EQUAL(g, i); + + for (lp = 0; lp < l_prim; lp++) { + envs->al[0] = al[lp]; + if (l_ctr == 1) { + fac1l = envs->common_factor * cl[lp]; + } else { + fac1l = envs->common_factor; + *kempty = 1; + } + for (kp = 0; kp < k_prim; kp++) { + akl = ak[kp] + al[lp]; + ekl = rr_kl * ak[kp] * al[lp] / akl; + ccekl = ekl - log_rr_kl - log_maxck[kp] - log_maxcl[lp]; + if (ccekl > expcutoff) { + goto k_contracted; + } + envs->ak[0] = ak[kp]; + rkl[0] = (ak[kp]*rk[0] + al[lp]*rl[0]) / akl; + rkl[1] = (ak[kp]*rk[1] + al[lp]*rl[1]) / akl; + rkl[2] = (ak[kp]*rk[2] + al[lp]*rl[2]) / akl; + eijcutoff = expcutoff - ccekl; + ekl = exp(-ekl); + + if (k_ctr == 1) { + fac1k = fac1l * ck[kp]; + } else { + fac1k = fac1l; + *jempty = 1; + } + + pdata_ij = pdata_base; + for (jp = 0; jp < j_prim; jp++) { + envs->aj[0] = aj[jp]; + if (j_ctr == 1) { + fac1j = fac1k * cj[jp]; + } else { + fac1j = fac1k; + *iempty = 1; + } + for (ip = 0; ip < i_prim; ip++, pdata_ij++) { + if (pdata_ij->cceij > eijcutoff) { + goto i_contracted; + } + envs->ai[0] = ai[ip]; + rij = pdata_ij->rij; + cutoff = eijcutoff - pdata_ij->cceij; + expijkl = pdata_ij->eij * ekl; + if (i_ctr == 1) { + fac1i = fac1j*ci[ip]*expijkl; + } else { + fac1i = fac1j*expijkl; + } + envs->fac[0] = fac1i; + if ((*envs->f_g0_2e)(g, rij, rkl, cutoff, envs)) { + (*envs->f_gout)(gout, g, idx, envs, *gempty); + PRIM2CTR(i, gout, len0); + } +i_contracted: ; + } + if (!*iempty) { + PRIM2CTR(j, gctri, leni); + } + } + if (!*jempty) { + PRIM2CTR(k, gctrj, lenj); + } +k_contracted: ; + } + if (!*kempty) { + PRIM2CTR(l, gctrk, lenk); + } + } + + if (n_comp > 1 && !*lempty) { + TRANSPOSE(gctrl); + } + return !*empty; +} + +#define COMMON_ENVS_AND_DECLARE \ + FINT *shls = envs->shls; \ + FINT *bas = envs->bas; \ + double *env = envs->env; \ + FINT i_sh = shls[0]; \ + FINT j_sh = shls[1]; \ + FINT k_sh = shls[2]; \ + FINT l_sh = shls[3]; \ + CINTOpt *opt = envs->opt; \ + if (opt->pairdata != NULL && \ + ((opt->pairdata[i_sh*opt->nbas+j_sh] == NOVALUE) || \ + (opt->pairdata[k_sh*opt->nbas+l_sh] == NOVALUE))) { \ + return 0; \ + } \ + FINT i_ctr = envs->x_ctr[0]; \ + FINT j_ctr = envs->x_ctr[1]; \ + FINT k_ctr = envs->x_ctr[2]; \ + FINT l_ctr = envs->x_ctr[3]; \ + FINT i_prim = bas(NPRIM_OF, i_sh); \ + FINT j_prim = bas(NPRIM_OF, j_sh); \ + FINT k_prim = bas(NPRIM_OF, k_sh); \ + FINT l_prim = bas(NPRIM_OF, l_sh); \ + double *ai = env + bas(PTR_EXP, i_sh); \ + double *aj = env + bas(PTR_EXP, j_sh); \ + double *ak = env + bas(PTR_EXP, k_sh); \ + double *al = env + bas(PTR_EXP, l_sh); \ + double *ci = env + bas(PTR_COEFF, i_sh); \ + double *cj = env + bas(PTR_COEFF, j_sh); \ + double *ck = env + bas(PTR_COEFF, k_sh); \ + double *cl = env + bas(PTR_COEFF, l_sh); \ + double expcutoff = envs->expcutoff; \ + double rr_ij = SQUARE(envs->rirj); \ + double rr_kl = SQUARE(envs->rkrl); \ + PairData *_pdata_ij, *_pdata_kl, *pdata_ij, *pdata_kl; \ + if (opt->pairdata != NULL) { \ + _pdata_ij = opt->pairdata[i_sh*opt->nbas+j_sh]; \ + _pdata_kl = opt->pairdata[k_sh*opt->nbas+l_sh]; \ + } else { \ + double *log_maxci = opt->log_max_coeff[i_sh]; \ + double *log_maxcj = opt->log_max_coeff[j_sh]; \ + MALLOC_INSTACK(_pdata_ij, i_prim*j_prim + k_prim*l_prim); \ + if (CINTset_pairdata(_pdata_ij, ai, aj, envs->ri, envs->rj, \ + log_maxci, log_maxcj, envs->li_ceil, envs->lj_ceil, \ + i_prim, j_prim, rr_ij, expcutoff, env)) { \ + return 0; \ + } \ + double *log_maxck = opt->log_max_coeff[k_sh]; \ + double *log_maxcl = opt->log_max_coeff[l_sh]; \ + _pdata_kl = _pdata_ij + i_prim*j_prim; \ + if (CINTset_pairdata(_pdata_kl, ak, al, envs->rk, envs->rl, \ + log_maxck, log_maxcl, envs->lk_ceil, envs->ll_ceil, \ + k_prim, l_prim, rr_kl, expcutoff, env)) { \ + return 0; \ + } \ + } \ + FINT n_comp = envs->ncomp_e1 * envs->ncomp_e2 * envs->ncomp_tensor; \ + size_t nf = envs->nf; \ + double fac1i, fac1j, fac1k, fac1l; \ + FINT ip, jp, kp, lp; \ + FINT _empty[5] = {1, 1, 1, 1, 1}; \ + FINT *iempty = _empty + 0; \ + FINT *jempty = _empty + 1; \ + FINT *kempty = _empty + 2; \ + FINT *lempty = _empty + 3; \ + FINT *gempty = _empty + 4; \ + FINT *non0ctri = opt->non0ctr[i_sh]; \ + FINT *non0ctrj = opt->non0ctr[j_sh]; \ + FINT *non0ctrk = opt->non0ctr[k_sh]; \ + FINT *non0ctrl = opt->non0ctr[l_sh]; \ + FINT *non0idxi = opt->sortedidx[i_sh]; \ + FINT *non0idxj = opt->sortedidx[j_sh]; \ + FINT *non0idxk = opt->sortedidx[k_sh]; \ + FINT *non0idxl = opt->sortedidx[l_sh]; \ + double expij, expkl, eijcutoff, eklcutoff, cutoff; \ + eklcutoff = expcutoff; \ + double *rij, *rkl; \ + FINT *idx = opt->index_xyz_array[envs->i_l*LMAX1*LMAX1*LMAX1 \ + +envs->j_l*LMAX1*LMAX1 \ + +envs->k_l*LMAX1 \ + +envs->l_l]; \ + if (idx == NULL) { \ + MALLOC_INSTACK(idx, nf * 3); \ + CINTg2e_index_xyz(idx, envs); \ + } + +#define ADJUST_CUTOFF \ + double omega = env[PTR_RANGE_OMEGA]; \ + if (omega < 0 && envs->rys_order > 1) { \ + double r_guess = 8.; \ + double omega2 = omega * omega; \ + int lij = envs->li_ceil + envs->lj_ceil; \ + int lkl = envs->lk_ceil + envs->ll_ceil; \ + if (lij > 0) { \ + double dist_ij = sqrt(rr_ij); \ + double aij = ai[i_prim-1] + aj[j_prim-1]; \ + double theta = omega2 / (omega2 + aij); \ + expcutoff += lij * approx_log( \ + (dist_ij+theta*r_guess+1.)/(dist_ij+1.)); \ + } \ + if (lkl > 0) { \ + double dist_kl = sqrt(rr_kl); \ + double akl = ak[k_prim-1] + al[l_prim-1]; \ + double theta = omega2 / (omega2 + akl); \ + expcutoff += lkl * approx_log( \ + (dist_kl+theta*r_guess+1.)/(dist_kl+1.)); \ + } \ + } + +#define SET_RIJ(I,J) \ + if (pdata_##I##J->cceij > e##I##J##cutoff) { \ + goto I##_contracted; } \ + envs->a##I[0] = a##I[I##p]; \ + exp##I##J = pdata_##I##J->eij; \ + r##I##J = pdata_##I##J->rij; + + +FINT CINT2e_1111_loop(double *gctr, CINTEnvVars *envs, double *cache, FINT *empty) +{ + COMMON_ENVS_AND_DECLARE; + ADJUST_CUTOFF; + FINT nc = 1; + size_t leng = envs->g_size * 3 * ((1<gbits)+1); + size_t len0 = nf * n_comp; + size_t len = leng + len0; + double *gout; + double *g; + MALLOC_INSTACK(g, len); + if (n_comp == 1) { + gout = gctr; + gempty = empty; + } else { + gout = g + leng; + } + + pdata_kl = _pdata_kl; + for (lp = 0; lp < l_prim; lp++) { + envs->al[0] = al[lp]; + fac1l = envs->common_factor * cl[lp]; + for (kp = 0; kp < k_prim; kp++, pdata_kl++) { + SET_RIJ(k, l); + fac1k = fac1l * ck[kp]; + eijcutoff = eklcutoff - pdata_kl->cceij; + pdata_ij = _pdata_ij; + for (jp = 0; jp < j_prim; jp++) { + envs->aj[0] = aj[jp]; + fac1j = fac1k * cj[jp]; + for (ip = 0; ip < i_prim; ip++, pdata_ij++) { + SET_RIJ(i, j); + fac1i = fac1j*ci[ip]*expij*expkl; + envs->fac[0] = fac1i; + cutoff = eijcutoff - pdata_ij->cceij; + if ((*envs->f_g0_2e)(g, rij, rkl, cutoff, envs)) { + (*envs->f_gout)(gout, g, idx, envs, *gempty); + *gempty = 0; + } +i_contracted: ; + } + } +k_contracted: ; + } + } + + if (n_comp > 1 && !*gempty) { + TRANSPOSE(gout); + } + return !*empty; +} + + +FINT CINT2e_n111_loop(double *gctr, CINTEnvVars *envs, double *cache, FINT *empty) +{ + COMMON_ENVS_AND_DECLARE; + ADJUST_CUTOFF; + FINT nc = i_ctr; + size_t leng = envs->g_size * 3 * ((1<gbits)+1); + size_t leni = nf * i_ctr * n_comp; + size_t len0 = nf * n_comp; + size_t len = leng + leni + len0; + double *g; + MALLOC_INSTACK(g, len); + double *g1 = g + leng; + double *gout, *gctri; + ALIAS_ADDR_IF_EQUAL(i, m); + gout = g1; + + pdata_kl = _pdata_kl; + for (lp = 0; lp < l_prim; lp++) { + envs->al[0] = al[lp]; + fac1l = envs->common_factor * cl[lp]; + for (kp = 0; kp < k_prim; kp++, pdata_kl++) { + SET_RIJ(k, l); + fac1k = fac1l * ck[kp]; + eijcutoff = eklcutoff - pdata_kl->cceij; + pdata_ij = _pdata_ij; + for (jp = 0; jp < j_prim; jp++) { + envs->aj[0] = aj[jp]; + fac1j = fac1k * cj[jp]; + for (ip = 0; ip < i_prim; ip++, pdata_ij++) { + if (pdata_ij->cceij > eijcutoff) { + goto i_contracted; + } + SET_RIJ(i, j); + cutoff = eijcutoff - pdata_ij->cceij; + fac1i = fac1j*expij*expkl; + envs->fac[0] = fac1i; + if ((*envs->f_g0_2e)(g, rij, rkl, cutoff, envs)) { + (*envs->f_gout)(gout, g, idx, envs, 1); + PRIM2CTR(i, gout, len0); + } +i_contracted: ; + } + } +k_contracted: ; + } + } + + if (n_comp > 1 && !*iempty) { + TRANSPOSE(gctri); + } + return !*empty; +} + + +FINT CINT2e_1n11_loop(double *gctr, CINTEnvVars *envs, double *cache, FINT *empty) +{ + COMMON_ENVS_AND_DECLARE; + ADJUST_CUTOFF; + FINT nc = j_ctr; + size_t leng = envs->g_size * 3 * ((1<gbits)+1); + size_t lenj = nf * j_ctr * n_comp; + size_t len0 = nf * n_comp; + size_t len = leng + lenj + len0; + double *g; + MALLOC_INSTACK(g, len); + double *g1 = g + leng; + double *gout, *gctrj; + ALIAS_ADDR_IF_EQUAL(j, m); + gout = g1; + + pdata_kl = _pdata_kl; + for (lp = 0; lp < l_prim; lp++) { + envs->al[0] = al[lp]; + fac1l = envs->common_factor * cl[lp]; + for (kp = 0; kp < k_prim; kp++, pdata_kl++) { + SET_RIJ(k, l); + fac1k = fac1l * ck[kp]; + eijcutoff = eklcutoff - pdata_kl->cceij; + pdata_ij = _pdata_ij; + for (jp = 0; jp < j_prim; jp++) { + envs->aj[0] = aj[jp]; + fac1j = fac1k; + *iempty = 1; + for (ip = 0; ip < i_prim; ip++, pdata_ij++) { + SET_RIJ(i, j); + cutoff = eijcutoff - pdata_ij->cceij; + fac1i = fac1j*ci[ip]*expij*expkl; + envs->fac[0] = fac1i; + if ((*envs->f_g0_2e)(g, rij, rkl, cutoff, envs)) { + (*envs->f_gout)(gout, g, idx, envs, *iempty); + *iempty = 0; + } +i_contracted: ; + } + if (!*iempty) { + PRIM2CTR(j, gout, len0); + } + } +k_contracted: ; + } + } + + if (n_comp > 1 && !*jempty) { + TRANSPOSE(gctrj); + } + return !*empty; +} + + +FINT CINT2e_11n1_loop(double *gctr, CINTEnvVars *envs, double *cache, FINT *empty) +{ + COMMON_ENVS_AND_DECLARE; + ADJUST_CUTOFF; + FINT nc = k_ctr; + size_t leng = envs->g_size * 3 * ((1<gbits)+1); + size_t lenk = nf * k_ctr * n_comp; + size_t len0 = nf * n_comp; + size_t len = leng + lenk + len0; + double *g; + MALLOC_INSTACK(g, len); + double *g1 = g + leng; + double *gout, *gctrk; + ALIAS_ADDR_IF_EQUAL(k, m); + gout = g1; + + pdata_kl = _pdata_kl; + for (lp = 0; lp < l_prim; lp++) { + envs->al[0] = al[lp]; + fac1l = envs->common_factor * cl[lp]; + for (kp = 0; kp < k_prim; kp++, pdata_kl++) { + SET_RIJ(k, l); + fac1k = fac1l; + eijcutoff = eklcutoff - pdata_kl->cceij; + pdata_ij = _pdata_ij; + *jempty = 1; + for (jp = 0; jp < j_prim; jp++) { + envs->aj[0] = aj[jp]; + fac1j = fac1k * cj[jp]; + for (ip = 0; ip < i_prim; ip++, pdata_ij++) { + SET_RIJ(i, j); + cutoff = eijcutoff - pdata_ij->cceij; + fac1i = fac1j*ci[ip]*expij*expkl; + envs->fac[0] = fac1i; + if ((*envs->f_g0_2e)(g, rij, rkl, cutoff, envs)) { + (*envs->f_gout)(gout, g, idx, envs, *jempty); + *jempty = 0; + } +i_contracted: ; + } + } + if (!*jempty) { + PRIM2CTR(k, gout, len0); + } +k_contracted: ; + } + } + + if (n_comp > 1 && !*kempty) { + TRANSPOSE(gctrk); + } + return !*empty; +} + + +FINT CINT2e_111n_loop(double *gctr, CINTEnvVars *envs, double *cache, FINT *empty) +{ + COMMON_ENVS_AND_DECLARE; + ADJUST_CUTOFF; + FINT nc = l_ctr; + size_t leng = envs->g_size * 3 * ((1<gbits)+1); + size_t lenl = nf * l_ctr * n_comp; + size_t len0 = nf * n_comp; + size_t len = leng + lenl + len0; + double *g; + MALLOC_INSTACK(g, len); + double *g1 = g + leng; + double *gout, *gctrl; + ALIAS_ADDR_IF_EQUAL(l, m); + gout = g1; + + pdata_kl = _pdata_kl; + for (lp = 0; lp < l_prim; lp++) { + envs->al[0] = al[lp]; + fac1l = envs->common_factor; + *kempty = 1; + for (kp = 0; kp < k_prim; kp++, pdata_kl++) { + SET_RIJ(k, l); + fac1k = fac1l * ck[kp]; + eijcutoff = eklcutoff - pdata_kl->cceij; + pdata_ij = _pdata_ij; + for (jp = 0; jp < j_prim; jp++) { + envs->aj[0] = aj[jp]; + fac1j = fac1k * cj[jp]; + for (ip = 0; ip < i_prim; ip++, pdata_ij++) { + SET_RIJ(i, j); + cutoff = eijcutoff - pdata_ij->cceij; + fac1i = fac1j*ci[ip]*expij*expkl; + envs->fac[0] = fac1i; + if ((*envs->f_g0_2e)(g, rij, rkl, cutoff, envs)) { + (*envs->f_gout)(gout, g, idx, envs, *kempty); + *kempty = 0; + } +i_contracted: ; + } + } +k_contracted: ; + } + if (!*kempty) { + PRIM2CTR(l, gout, len0); + } + } + + if (n_comp > 1 && !*lempty) { + TRANSPOSE(gctrl); + } + return !*empty; +} + +FINT CINT2e_loop(double *gctr, CINTEnvVars *envs, double *cache, FINT *empty) +{ + COMMON_ENVS_AND_DECLARE; + ADJUST_CUTOFF; + FINT nc = i_ctr * j_ctr * k_ctr * l_ctr; + size_t leng = envs->g_size * 3 * ((1<gbits)+1); + size_t lenl = nf * nc * n_comp; + size_t lenk = nf * i_ctr * j_ctr * k_ctr * n_comp; + size_t lenj = nf * i_ctr * j_ctr * n_comp; + size_t leni = nf * i_ctr * n_comp; + size_t len0 = nf * n_comp; + size_t len = leng + lenl + lenk + lenj + leni + len0; + double *g; + MALLOC_INSTACK(g, len); + double *g1 = g + leng; + double *gout, *gctri, *gctrj, *gctrk, *gctrl; + + ALIAS_ADDR_IF_EQUAL(l, m); + ALIAS_ADDR_IF_EQUAL(k, l); + ALIAS_ADDR_IF_EQUAL(j, k); + ALIAS_ADDR_IF_EQUAL(i, j); + ALIAS_ADDR_IF_EQUAL(g, i); + + pdata_kl = _pdata_kl; + for (lp = 0; lp < l_prim; lp++) { + envs->al[0] = al[lp]; + if (l_ctr == 1) { + fac1l = envs->common_factor * cl[lp]; + } else { + fac1l = envs->common_factor; + *kempty = 1; + } + for (kp = 0; kp < k_prim; kp++, pdata_kl++) { + + if (pdata_kl->cceij > eklcutoff) { + goto k_contracted; + } + envs->ak[0] = ak[kp]; + expkl = pdata_kl->eij; + rkl = pdata_kl->rij; + eijcutoff = eklcutoff - pdata_kl->cceij; + + if (k_ctr == 1) { + fac1k = fac1l * ck[kp]; + } else { + fac1k = fac1l; + *jempty = 1; + } + + pdata_ij = _pdata_ij; + for (jp = 0; jp < j_prim; jp++) { + envs->aj[0] = aj[jp]; + if (j_ctr == 1) { + fac1j = fac1k * cj[jp]; + } else { + fac1j = fac1k; + *iempty = 1; + } + for (ip = 0; ip < i_prim; ip++, pdata_ij++) { + + if (pdata_ij->cceij > eijcutoff) { + goto i_contracted; + } + envs->ai[0] = ai[ip]; + expij = pdata_ij->eij; + rij = pdata_ij->rij; + + cutoff = eijcutoff - pdata_ij->cceij; + if (i_ctr == 1) { + fac1i = fac1j*ci[ip] * expij*expkl; + } else { + fac1i = fac1j * expij*expkl; + } + envs->fac[0] = fac1i; + if ((*envs->f_g0_2e)(g, rij, rkl, cutoff, envs)) { + (*envs->f_gout)(gout, g, idx, envs, *gempty); + PRIM2CTR(i, gout, len0); + } +i_contracted: ; + } + if (!*iempty) { + PRIM2CTR(j, gctri, leni); + } + } + if (!*jempty) { + PRIM2CTR(k, gctrj, lenj); + } +k_contracted: ; + } + if (!*kempty) { + PRIM2CTR(l, gctrk, lenk); + } + } + + if (n_comp > 1 && !*lempty) { + TRANSPOSE(gctrl); + } + return !*empty; +} + +static FINT (*CINTf_2e_loop[16])(double *, CINTEnvVars *, double *, FINT *) = { + CINT2e_loop, + CINT2e_loop, + CINT2e_loop, + CINT2e_loop, + CINT2e_loop, + CINT2e_loop, + CINT2e_loop, + CINT2e_n111_loop, + CINT2e_loop, + CINT2e_loop, + CINT2e_loop, + CINT2e_1n11_loop, + CINT2e_loop, + CINT2e_11n1_loop, + CINT2e_111n_loop, + CINT2e_1111_loop, +}; + +#define PAIRDATA_NON0IDX_SIZE(ps) \ + FINT *bas = envs->bas; \ + FINT *shls = envs->shls; \ + FINT i_prim = bas(NPRIM_OF, shls[0]); \ + FINT j_prim = bas(NPRIM_OF, shls[1]); \ + FINT k_prim = bas(NPRIM_OF, shls[2]); \ + FINT l_prim = bas(NPRIM_OF, shls[3]); \ + size_t ps = ((i_prim*j_prim + k_prim*l_prim) * 5 \ + + i_prim * x_ctr[0] \ + + j_prim * x_ctr[1] \ + + k_prim * x_ctr[2] \ + + l_prim * x_ctr[3] \ + +(i_prim+j_prim+k_prim+l_prim)*2 + nf*3); + +CACHE_SIZE_T CINT2e_drv(double *out, FINT *dims, CINTEnvVars *envs, CINTOpt *opt, + double *cache, void (*f_c2s)()) +{ + FINT *x_ctr = envs->x_ctr; + size_t nf = envs->nf; + size_t nc = nf * x_ctr[0] * x_ctr[1] * x_ctr[2] * x_ctr[3]; + FINT n_comp = envs->ncomp_e1 * envs->ncomp_e2 * envs->ncomp_tensor; + if (out == NULL) { + PAIRDATA_NON0IDX_SIZE(pdata_size); + size_t leng = envs->g_size*3*((1<gbits)+1); + size_t len0 = nf*n_comp; + size_t cache_size = MAX(leng+len0+nc*n_comp*3 + pdata_size, + nc*n_comp+nf*4); +#if !defined(I8) && !defined(CACHE_SIZE_I8) + if (cache_size >= INT32_MAX) { + fprintf(stderr, "CINT2e_drv cache_size overflow: " + "cache_size %zu > %d, nf %zu, nc %zu, n_comp %d\n", + cache_size, INT32_MAX, nf, nc, (int)n_comp); + cache_size = 0; + } +#endif + return cache_size; + } + double *stack = NULL; + if (cache == NULL) { + PAIRDATA_NON0IDX_SIZE(pdata_size); + size_t leng = envs->g_size*3*((1<gbits)+1); + size_t len0 = nf*n_comp; + size_t cache_size = MAX(leng+len0+nc*n_comp*3 + pdata_size, + nc*n_comp+nf*4); + stack = malloc(sizeof(double)*cache_size); + cache = stack; + } + double *gctr; + MALLOC_INSTACK(gctr, nc*n_comp); + + FINT n; + FINT empty = 1; + if (opt != NULL) { + envs->opt = opt; + n = ((x_ctr[0]==1) << 3) + ((x_ctr[1]==1) << 2) + + ((x_ctr[2]==1) << 1) + (x_ctr[3]==1); + CINTf_2e_loop[n](gctr, envs, cache, &empty); + } else { + CINT2e_loop_nopt(gctr, envs, cache, &empty); + } + + FINT counts[4]; + if (f_c2s == &c2s_sph_2e1) { + counts[0] = (envs->i_l*2+1) * x_ctr[0]; + counts[1] = (envs->j_l*2+1) * x_ctr[1]; + counts[2] = (envs->k_l*2+1) * x_ctr[2]; + counts[3] = (envs->l_l*2+1) * x_ctr[3]; + } else { + counts[0] = envs->nfi * x_ctr[0]; + counts[1] = envs->nfj * x_ctr[1]; + counts[2] = envs->nfk * x_ctr[2]; + counts[3] = envs->nfl * x_ctr[3]; + } + if (dims == NULL) { + dims = counts; + } + FINT nout = dims[0] * dims[1] * dims[2] * dims[3]; + if (!empty) { + for (n = 0; n < n_comp; n++) { + (*f_c2s)(out+nout*n, gctr+nc*n, dims, envs, cache); + } + } else { + for (n = 0; n < n_comp; n++) { + c2s_dset0(out+nout*n, dims, counts); + } + } + if (stack != NULL) { + free(stack); + } + return !empty; +} +CACHE_SIZE_T CINT2e_spinor_drv(double complex *out, FINT *dims, CINTEnvVars *envs, CINTOpt *opt, + double *cache, void (*f_e1_c2s)(), void (*f_e2_c2s)()) +{ + FINT *shls = envs->shls; + FINT *bas = envs->bas; + FINT counts[4]; + counts[0] = CINTcgto_spinor(shls[0], bas); + counts[1] = CINTcgto_spinor(shls[1], bas); + counts[2] = CINTcgto_spinor(shls[2], bas); + counts[3] = CINTcgto_spinor(shls[3], bas); + FINT *x_ctr = envs->x_ctr; + size_t nf = envs->nf; + size_t nc = nf * x_ctr[0] * x_ctr[1] * x_ctr[2] * x_ctr[3]; + FINT n_comp = envs->ncomp_e1 * envs->ncomp_e2 * envs->ncomp_tensor; + FINT n1 = counts[0] * envs->nfk * x_ctr[2] + * envs->nfl * x_ctr[3] * counts[1]; + if (out == NULL) { + PAIRDATA_NON0IDX_SIZE(pdata_size); + size_t leng = envs->g_size*3*((1<gbits)+1); + size_t len0 = nf*n_comp; + size_t cache_size = MAX(leng+len0+nc*n_comp*3 + pdata_size, + nc*n_comp + n1*envs->ncomp_e2*OF_CMPLX + + nf*32*OF_CMPLX); +#if !defined(I8) && !defined(CACHE_SIZE_I8) + if (cache_size >= INT32_MAX) { + fprintf(stderr, "CINT2e_drv cache_size overflow: " + "cache_size %zu > %d, nf %zu, nc %zu, n_comp %d\n", + cache_size, INT32_MAX, nf, nc, (int)n_comp); + cache_size = 0; + } +#endif + return cache_size; + } + double *stack = NULL; + if (cache == NULL) { + PAIRDATA_NON0IDX_SIZE(pdata_size); + size_t leng = envs->g_size*3*((1<gbits)+1); + size_t len0 = nf*n_comp; + size_t cache_size = MAX(leng+len0+nc*n_comp*3 + pdata_size, + nc*n_comp + n1*envs->ncomp_e2*OF_CMPLX + + nf*32*OF_CMPLX); + stack = malloc(sizeof(double)*cache_size); + cache = stack; + } + double *gctr; + MALLOC_INSTACK(gctr, nc*n_comp); + + FINT n, m; + FINT empty = 1; + if (opt != NULL) { + envs->opt = opt; + n = ((x_ctr[0]==1) << 3) + ((x_ctr[1]==1) << 2) + + ((x_ctr[2]==1) << 1) + (x_ctr[3]==1); + CINTf_2e_loop[n](gctr, envs, cache, &empty); + } else { + CINT2e_loop_nopt(gctr, envs, cache, &empty); + } + + if (dims == NULL) { + dims = counts; + } + FINT nout = dims[0] * dims[1] * dims[2] * dims[3]; + if (!empty) { + double complex *opij; + MALLOC_INSTACK(opij, n1*envs->ncomp_e2); + for (n = 0; n < envs->ncomp_tensor; n++) { + for (m = 0; m < envs->ncomp_e2; m++) { + (*f_e1_c2s)(opij+n1*m, gctr, dims, envs, cache); + gctr += nc * envs->ncomp_e1; + } + (*f_e2_c2s)(out+nout*n, opij, dims, envs, cache); + } + } else { + for (n = 0; n < envs->ncomp_tensor; n++) { + c2s_zset0(out+nout*n, dims, counts); + } + } + if (stack != NULL) { + free(stack); + } + return !empty; +} + +void CINTgout2e(double *gout, double *g, FINT *idx, + CINTEnvVars *envs, FINT gout_empty) +{ + FINT nf = envs->nf; + FINT i, ix, iy, iz, n; + double s; + + if (gout_empty) { + switch (envs->nrys_roots) { + case 1: + for (n = 0; n < nf; n++, idx+=3) { + ix = idx[0]; + iy = idx[1]; + iz = idx[2]; + gout[n] = g[ix] * g[iy] * g[iz]; + } + break; + case 2: + for (n = 0; n < nf; n++, idx+=3) { + ix = idx[0]; + iy = idx[1]; + iz = idx[2]; + gout[n] = g[ix ] * g[iy ] * g[iz ] + + g[ix+1] * g[iy+1] * g[iz+1]; + } + break; + case 3: + for (n = 0; n < nf; n++, idx+=3) { + ix = idx[0]; + iy = idx[1]; + iz = idx[2]; + gout[n] = g[ix ] * g[iy ] * g[iz ] + + g[ix+1] * g[iy+1] * g[iz+1] + + g[ix+2] * g[iy+2] * g[iz+2]; + } + break; + case 4: + for (n = 0; n < nf; n++, idx+=3) { + ix = idx[0]; + iy = idx[1]; + iz = idx[2]; + gout[n] = g[ix ] * g[iy ] * g[iz ] + + g[ix+1] * g[iy+1] * g[iz+1] + + g[ix+2] * g[iy+2] * g[iz+2] + + g[ix+3] * g[iy+3] * g[iz+3]; + } + break; + case 5: + for (n = 0; n < nf; n++, idx+=3) { + ix = idx[0]; + iy = idx[1]; + iz = idx[2]; + gout[n] = g[ix ] * g[iy ] * g[iz ] + + g[ix+1] * g[iy+1] * g[iz+1] + + g[ix+2] * g[iy+2] * g[iz+2] + + g[ix+3] * g[iy+3] * g[iz+3] + + g[ix+4] * g[iy+4] * g[iz+4]; + } + break; + case 6: + for (n = 0; n < nf; n++, idx+=3) { + ix = idx[0]; + iy = idx[1]; + iz = idx[2]; + gout[n] = g[ix ] * g[iy ] * g[iz ] + + g[ix+1] * g[iy+1] * g[iz+1] + + g[ix+2] * g[iy+2] * g[iz+2] + + g[ix+3] * g[iy+3] * g[iz+3] + + g[ix+4] * g[iy+4] * g[iz+4] + + g[ix+5] * g[iy+5] * g[iz+5]; + } + break; + case 7: + for (n = 0; n < nf; n++, idx+=3) { + ix = idx[0]; + iy = idx[1]; + iz = idx[2]; + gout[n] = g[ix ] * g[iy ] * g[iz ] + + g[ix+1] * g[iy+1] * g[iz+1] + + g[ix+2] * g[iy+2] * g[iz+2] + + g[ix+3] * g[iy+3] * g[iz+3] + + g[ix+4] * g[iy+4] * g[iz+4] + + g[ix+5] * g[iy+5] * g[iz+5] + + g[ix+6] * g[iy+6] * g[iz+6]; + } + break; + case 8: + for (n = 0; n < nf; n++, idx+=3) { + ix = idx[0]; + iy = idx[1]; + iz = idx[2]; + gout[n] = g[ix ] * g[iy ] * g[iz ] + + g[ix+1] * g[iy+1] * g[iz+1] + + g[ix+2] * g[iy+2] * g[iz+2] + + g[ix+3] * g[iy+3] * g[iz+3] + + g[ix+4] * g[iy+4] * g[iz+4] + + g[ix+5] * g[iy+5] * g[iz+5] + + g[ix+6] * g[iy+6] * g[iz+6] + + g[ix+7] * g[iy+7] * g[iz+7]; + } + break; + default: + for (n = 0; n < nf; n++, idx+=3) { + ix = idx[0]; + iy = idx[1]; + iz = idx[2]; + s = 0; + for (i = 0; i < envs->nrys_roots; i++) { + s += g[ix+i] * g[iy+i] * g[iz+i]; + } + gout[n] = s; + } + break; + } + } else { + switch (envs->nrys_roots) { + case 1: + for (n = 0; n < nf; n++, idx+=3) { + ix = idx[0]; + iy = idx[1]; + iz = idx[2]; + gout[n] += g[ix] * g[iy] * g[iz]; + } + break; + case 2: + for (n = 0; n < nf; n++, idx+=3) { + ix = idx[0]; + iy = idx[1]; + iz = idx[2]; + gout[n] +=g[ix ] * g[iy ] * g[iz ] + + g[ix+1] * g[iy+1] * g[iz+1]; + } + break; + case 3: + for (n = 0; n < nf; n++, idx+=3) { + ix = idx[0]; + iy = idx[1]; + iz = idx[2]; + gout[n] +=g[ix ] * g[iy ] * g[iz ] + + g[ix+1] * g[iy+1] * g[iz+1] + + g[ix+2] * g[iy+2] * g[iz+2]; + } + break; + case 4: + for (n = 0; n < nf; n++, idx+=3) { + ix = idx[0]; + iy = idx[1]; + iz = idx[2]; + gout[n] +=g[ix ] * g[iy ] * g[iz ] + + g[ix+1] * g[iy+1] * g[iz+1] + + g[ix+2] * g[iy+2] * g[iz+2] + + g[ix+3] * g[iy+3] * g[iz+3]; + } + break; + case 5: + for (n = 0; n < nf; n++, idx+=3) { + ix = idx[0]; + iy = idx[1]; + iz = idx[2]; + gout[n] +=g[ix ] * g[iy ] * g[iz ] + + g[ix+1] * g[iy+1] * g[iz+1] + + g[ix+2] * g[iy+2] * g[iz+2] + + g[ix+3] * g[iy+3] * g[iz+3] + + g[ix+4] * g[iy+4] * g[iz+4]; + } + break; + case 6: + for (n = 0; n < nf; n++, idx+=3) { + ix = idx[0]; + iy = idx[1]; + iz = idx[2]; + gout[n] +=g[ix ] * g[iy ] * g[iz ] + + g[ix+1] * g[iy+1] * g[iz+1] + + g[ix+2] * g[iy+2] * g[iz+2] + + g[ix+3] * g[iy+3] * g[iz+3] + + g[ix+4] * g[iy+4] * g[iz+4] + + g[ix+5] * g[iy+5] * g[iz+5]; + } + break; + case 7: + for (n = 0; n < nf; n++, idx+=3) { + ix = idx[0]; + iy = idx[1]; + iz = idx[2]; + gout[n] +=g[ix ] * g[iy ] * g[iz ] + + g[ix+1] * g[iy+1] * g[iz+1] + + g[ix+2] * g[iy+2] * g[iz+2] + + g[ix+3] * g[iy+3] * g[iz+3] + + g[ix+4] * g[iy+4] * g[iz+4] + + g[ix+5] * g[iy+5] * g[iz+5] + + g[ix+6] * g[iy+6] * g[iz+6]; + } + break; + case 8: + for (n = 0; n < nf; n++, idx+=3) { + ix = idx[0]; + iy = idx[1]; + iz = idx[2]; + gout[n] +=g[ix ] * g[iy ] * g[iz ] + + g[ix+1] * g[iy+1] * g[iz+1] + + g[ix+2] * g[iy+2] * g[iz+2] + + g[ix+3] * g[iy+3] * g[iz+3] + + g[ix+4] * g[iy+4] * g[iz+4] + + g[ix+5] * g[iy+5] * g[iz+5] + + g[ix+6] * g[iy+6] * g[iz+6] + + g[ix+7] * g[iy+7] * g[iz+7]; + } + break; + default: + for (n = 0; n < nf; n++, idx+=3) { + ix = idx[0]; + iy = idx[1]; + iz = idx[2]; + s = 0; + for (i = 0; i < envs->nrys_roots; i++) { + s += g[ix+i] * g[iy+i] * g[iz+i]; + } + gout[n] += s; + } + break; + } + } +} + +CACHE_SIZE_T int2e_sph(double *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, + FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) +{ + FINT ng[] = {0, 0, 0, 0, 0, 1, 1, 1}; + CINTEnvVars envs; + CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); + envs.f_gout = &CINTgout2e; + return CINT2e_drv(out, dims, &envs, opt, cache, &c2s_sph_2e1); +} +void int2e_optimizer(CINTOpt **opt, FINT *atm, FINT natm, + FINT *bas, FINT nbas, double *env) +{ + FINT ng[] = {0, 0, 0, 0, 0, 1, 1, 1}; + CINTall_2e_optimizer(opt, ng, atm, natm, bas, nbas, env); +} + +CACHE_SIZE_T int2e_cart(double *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, + FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) +{ + FINT ng[] = {0, 0, 0, 0, 0, 1, 1, 1}; + CINTEnvVars envs; + CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); + envs.f_gout = &CINTgout2e; + return CINT2e_drv(out, dims, &envs, opt, cache, &c2s_cart_2e1); +} + +CACHE_SIZE_T int2e_spinor(double complex *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, + FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) +{ + FINT ng[] = {0, 0, 0, 0, 0, 1, 1, 1}; + CINTEnvVars envs; + CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); + envs.f_gout = &CINTgout2e; + return CINT2e_spinor_drv(out, dims, &envs, opt, cache, + &c2s_sf_2e1, &c2s_sf_2e2); +} + +ALL_CINT(int2e) +ALL_CINT_FORTRAN_(int2e) + + +#include +#include + +#define OF_CMPLX 2 + +void CINTdset0(FINT n, double *x) +{ + FINT i; + for (i = 0; i < n; i++) { + x[i] = 0; + } +} + +void CINTdaxpy2v(FINT n, double a, double *x, double *y, double *v) +{ + + + FINT i; + for (i = 0; i < n; i++) { + v[i] = a * x[i] + y[i]; + } +} + +void CINTdmat_transpose(double *a_t, double *a, FINT m, FINT n) +{ + FINT i, j, k; + + for (j = 0; j < n-3; j+=4) { +#pragma GCC ivdep + for (i = 0; i < m; i++) { + a_t[(j+0)*m+i] = a[i*n+j+0]; + a_t[(j+1)*m+i] = a[i*n+j+1]; + a_t[(j+2)*m+i] = a[i*n+j+2]; + a_t[(j+3)*m+i] = a[i*n+j+3]; + } + } + + switch (n-j) { + case 1: +#pragma GCC ivdep + for (i = 0; i < m; i++) { + a_t[j*m+i] = a[i*n+j]; + } + break; + case 2: +#pragma GCC ivdep + for (i = 0; i < m; i++) { + a_t[(j+0)*m+i] = a[i*n+j+0]; + a_t[(j+1)*m+i] = a[i*n+j+1]; + } + break; + case 3: +#pragma GCC ivdep + for (i = 0; i < m; i++) { + a_t[(j+0)*m+i] = a[i*n+j+0]; + a_t[(j+1)*m+i] = a[i*n+j+1]; + a_t[(j+2)*m+i] = a[i*n+j+2]; + } + break; + } +} + +void CINTdplus_transpose(double *a_t, double *a, FINT m, FINT n) +{ + FINT i, j, k; + + for (j = 0; j < n-3; j+=4) { +#pragma GCC ivdep + for (i = 0; i < m; i++) { + a_t[(j+0)*m+i] += a[i*n+j+0]; + a_t[(j+1)*m+i] += a[i*n+j+1]; + a_t[(j+2)*m+i] += a[i*n+j+2]; + a_t[(j+3)*m+i] += a[i*n+j+3]; + } + } + + switch (n-j) { + case 1: +#pragma GCC ivdep + for (i = 0; i < m; i++) { + a_t[j*m+i] += a[i*n+j]; + } + break; + case 2: +#pragma GCC ivdep + for (i = 0; i < m; i++) { + a_t[(j+0)*m+i] += a[i*n+j+0]; + a_t[(j+1)*m+i] += a[i*n+j+1]; + } + break; + case 3: +#pragma GCC ivdep + for (i = 0; i < m; i++) { + a_t[(j+0)*m+i] += a[i*n+j+0]; + a_t[(j+1)*m+i] += a[i*n+j+1]; + a_t[(j+2)*m+i] += a[i*n+j+2]; + } + break; + } +} + +void CINTzmat_transpose(double complex *a_t, double complex *a, FINT m, FINT n) +{ + FINT i, j; + + switch (n) { + case 2: + for (i = 0; i < m; i++) { + a_t[i ] = a[2*i+0]; + a_t[i+m] = a[2*i+1]; + } + break; + default: + switch (m) { + case 2: for (i = 0; i < n; i++) { + a_t[2*i+0] = a[i ]; + a_t[2*i+1] = a[i+n]; + } + break; + default: + for (i = 0; i < n; i++) { + for (j = 0; j < m; j++) { + a_t[i*m+j] = a[j*n+i]; + } + } + } + } +} + +void CINTzmat_dagger(double complex *a_t, double complex *a, FINT m, FINT n) +{ + FINT i, j; + + for (i = 0; i < n; i++) { + for (j = 0; j < m; j++) { + a_t[i*m+j] = conj(a[j*n+i]); + } + } +} + +void CINTdgemm_NN1(FINT m, FINT n, FINT k, + double *a, double *b, double *c, FINT ldc) +{ + FINT i, j, kp; + double bi; + for (j = 0; j < n; j++) { + for (i = 0; i < m; i++) { + c[i+ldc*j] = 0; + } + for (kp = 0; kp < k; kp++) { + bi = b[kp+k*j]; +#pragma GCC ivdep + for (i = 0; i < m; i++) { + c[i+ldc*j] += a[i+m*kp] * bi; + } + } + } +} + +void CINTdgemm_NN(FINT m, FINT n, FINT k, + double *a, double *b, double *c) +{ + CINTdgemm_NN1(m, n, k, a, b, c, m); +} + +void CINTdgemm_TN(FINT m, FINT n, FINT k, + double *a, double *b, double *c) +{ + FINT i, j, kp; + double ci; + for (j = 0; j < n; j++) { + for (i = 0; i < m; i++) { + ci = 0; +#pragma GCC ivdep + for (kp = 0; kp < k; kp++) { + ci += a[kp+k*i] * b[kp+k*j]; + } + c[i+m*j] = ci; + } + } +} + +void CINTdgemm_NT(FINT m, FINT n, FINT k, + double *a, double *b, double *c) +{ + FINT i, j, kp; + double bi; + for (j = 0; j < n; j++) { + for (i = 0; i < m; i++) { + c[i+m*j] = 0; + } + for (kp = 0; kp < k; kp++) { + bi = b[j+n*kp]; +#pragma GCC ivdep + for (i = 0; i < m; i++) { + c[i+m*j] += a[i+m*kp] * bi; + } + } + } +} + +#include +#include + +void CINTdcmplx_re(const FINT n, double complex *z, const double *re) +{ + FINT i; + for (i = 0; i < n; i++) { + z[i] = re[i] + 0 * _Complex_I; + } +} + +void CINTdcmplx_im(const FINT n, double complex *z, const double *im) +{ + FINT i; + for (i = 0; i < n; i++) { + z[i] = 0 + im[i] * _Complex_I; + } +} + +void CINTdcmplx_pp(const FINT n, double complex *z, + const double *re, const double *im) +{ + FINT i; + for (i = 0; i < n; i++) { + z[i] = re[i] + im[i] * _Complex_I; + } +} +void CINTdcmplx_pn(const FINT n, double complex *z, + const double *re, const double *im) +{ + FINT i; + for (i = 0; i < n; i++) { + z[i] = re[i] - im[i] * _Complex_I; + } +} +void CINTdcmplx_np(const FINT n, double complex *z, + const double *re, const double *im) +{ + FINT i; + for (i = 0; i < n; i++) { + z[i] = -re[i] + im[i] * _Complex_I; + } +} +void CINTdcmplx_nn(const FINT n, double complex *z, + const double *re, const double *im) +{ + FINT i; + for (i = 0; i < n; i++) { + z[i] = -re[i] - im[i] * _Complex_I; + } +} + +double CINTsquare_dist(const double *r1, const double *r2) +{ + double r12[3]; + + r12[0] = r1[0] - r2[0]; + r12[1] = r1[1] - r2[1]; + r12[2] = r1[2] - r2[2]; + + return r12[0] * r12[0] + r12[1] * r12[1] + r12[2] * r12[2]; +} + +static double _gaussian_int(FINT n, double alpha) +{ + double n1 = (n + 1) * .5; + return exp(lgamma(n1)) / (2. * pow(alpha, n1)); +} + +double CINTgto_norm(FINT n, double a) +{ + + + + return 1. / sqrt(_gaussian_int(n*2+2, 2*a)); + +} +double CINTgto_norm_(FINT *n, double *a) +{ + return CINTgto_norm(*n, *a); +} + +#ifdef WITH_FORTRAN +#include +#include + + +FINT cintlen_spinor_(const FINT *bas_id, const FINT *bas) +{ + return CINTlen_spinor(*bas_id, bas); +} + +FINT cintcgtos_cart_(const FINT *bas_id, const FINT *bas) +{ + return CINTcgto_cart(*bas_id, bas); +} +FINT cintcgto_cart_(const FINT *bas_id, const FINT *bas) +{ + return CINTcgto_cart(*bas_id, bas); +} + +FINT cintcgtos_spheric_(const FINT *bas_id, const FINT *bas) +{ + return CINTcgto_spheric(*bas_id, bas); +} +FINT cintcgto_spheric_(const FINT *bas_id, const FINT *bas) +{ + return CINTcgto_spheric(*bas_id, bas); +} + +FINT cintcgtos_spinor_(const FINT *bas_id, const FINT *bas) +{ + return CINTcgto_spinor(*bas_id, bas); +} +FINT cintcgto_spinor_(const FINT *bas_id, const FINT *bas) +{ + return CINTcgto_spinor(*bas_id, bas); +} + +FINT cinttot_pgto_spheric_(const FINT *bas, const FINT *nbas) +{ + return CINTtot_pgto_spheric(bas, *nbas); +} + +FINT cinttot_pgto_spinor_(const FINT *bas, const FINT *nbas) +{ + return CINTtot_pgto_spinor(bas, *nbas); +} + +FINT cinttot_cgto_cart_(const FINT *bas, const FINT *nbas) +{ + return CINTtot_cgto_cart(bas, *nbas); +} + +FINT cinttot_cgto_spheric_(const FINT *bas, const FINT *nbas) +{ + return CINTtot_cgto_spheric(bas, *nbas); +} + +FINT cinttot_cgto_spinor_(const FINT *bas, const FINT *nbas) +{ + return CINTtot_cgto_spinor(bas, *nbas); +} + +void cintshells_cart_offset_(FINT ao_loc[], const FINT *bas, const FINT *nbas) +{ + CINTshells_cart_offset(ao_loc, bas, *nbas); +} + +void cintshells_spheric_offset_(FINT ao_loc[], const FINT *bas, const FINT *nbas) +{ + CINTshells_spheric_offset(ao_loc, bas, *nbas); +} + +void cintshells_spinor_offset_(FINT ao_loc[], const FINT *bas, const FINT *nbas) +{ + CINTshells_spinor_offset(ao_loc, bas, *nbas); +} + +double cintgto_norm_(FINT *n, double *a) +{ + return CINTgto_norm(*n, *a); +} + + + +void cintinit_2e_optimizer_(CINTOpt **opt, + FINT *atm, FINT *natm, + FINT *bas, FINT *nbas, double *env) +{ + CINTinit_2e_optimizer(opt, atm, *natm, bas, *nbas, env); +} +void cintinit_optimizer_(CINTOpt **opt, + FINT *atm, FINT *natm, + FINT *bas, FINT *nbas, double *env) +{ + cintinit_2e_optimizer_(opt, atm, natm, bas, nbas, env); +} +void cintdel_2e_optimizer_(CINTOpt **opt) +{ + CINTdel_2e_optimizer(opt); +} +void cintdel_optimizer_(CINTOpt **opt) +{ + cintdel_2e_optimizer_(opt); +} +#endif + + +#include +#include +#include +#include +#include + +static double POLY_SMALLX_R0[] = { + +5.0000000000000000e-01, + +1.3069360623708470e-01, +2.8693063937629151e+00, + +6.0376924683279896e-02, +7.7682335593104601e-01, +6.6627997193856743e+00, + +3.4819897306147152e-02, +3.8156718508004406e-01, +1.7373072694588976e+00, +1.1846305648154912e+01, + +2.2665926631698637e-02, +2.3127169214090557e-01, +8.5734602411883609e-01, +2.9735303812034606e+00, +1.8415185975905100e+01, + +1.5933294950708051e-02, +1.5647046776795465e-01, +5.2658326320347937e-01, +1.4554949383527416e+00, +4.4772915489042244e+00, +2.6368226486820891e+01, + +1.1813808454790223e-02, +1.1337832545962978e-01, +3.6143546199827142e-01, +8.9527303800610059e-01, +2.1671830744997034e+00, 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+4.4082312968263375e-05, +7.0996778628839258e-06, +9.4734617519597147e-07, +1.0402046551304455e-07, +9.3247728369681139e-09, +6.7620297828389661e-10, +3.9244392817292199e-11, +1.8000072378314520e-12, +6.4284832978960700e-14, +1.7562292529450302e-15, +3.5926337638018172e-17, +5.3612722742496849e-19, +5.6502164272837441e-21, +4.0359700176457077e-23, +1.8521346940051287e-25, +5.0810055281854111e-28, +7.5291225128713794e-31, +5.1779710958942424e-34, +1.2890636290348067e-37, +7.2526085391619564e-42, +2.8025709293189409e-47, +}; + +#ifdef HAVE_QUADMATH_H +#include +#endif +#define PIE4 0.78539816339744827900 +#define THRESHOLD_ZERO (DBL_EPSILON * 8) +#define SMALLX_LIMIT 3e-7 + +static int rys_root1(double x, double *roots, double *weights); +static int rys_root2(double x, double *roots, double *weights); +static int rys_root3(double x, double *roots, double *weights); +static int rys_root4(double x, double *roots, double *weights); +static int rys_root5(double x, double *roots, double *weights); +typedef int QuadratureFunction(int n, double x, double lower, double *roots, double *weights); +#ifndef HAVE_QUADMATH_H +#define CINTqrys_schmidt CINTlrys_schmidt +#define CINTqrys_laguerre CINTlrys_laguerre +#define CINTqrys_jacobi CINTlrys_jacobi +#endif + +int _CINT_polynomial_roots(double *roots, double *cs, int nroots){} + +static int segment_solve(int n, double x, double lower, double *u, double *w, + double breakpoint, QuadratureFunction fn1, QuadratureFunction fn2) +{ + int error; + if (x <= breakpoint) { + error = fn1(n, x, lower, u, w); + } else { + error = fn2(n, x, lower, u, w); + } + if (error) { + error = CINTqrys_schmidt(n, x, lower, u, w); + } + return error; +} + +void CINTrys_roots(int nroots, double x, double *u, double *w) +{ + if (x <= SMALLX_LIMIT) { + int off = nroots * (nroots - 1) / 2; + int i; + for (i = 0; i < nroots; i++) { + u[i] = POLY_SMALLX_R0[off+i] + POLY_SMALLX_R1[off+i] * x; + w[i] = POLY_SMALLX_W0[off+i] + POLY_SMALLX_W1[off+i] * x; + } + return; + } else if (x >= 35+nroots*5) { + int off = nroots * (nroots - 1) / 2; + int i; + double rt; + double t = sqrt(PIE4/x); + for (i = 0; i < nroots; i++) { + rt = POLY_LARGEX_RT[off+i]; + u[i] = rt / (x - rt); + w[i] = POLY_LARGEX_WW[off+i] * t; + } + return; + } + + int err; + switch (nroots) { + case 1: + err = rys_root1(x, u, w); + break; + case 2: + err = rys_root2(x, u, w); + break; + case 3: + err = rys_root3(x, u, w); + break; + case 4: + err = rys_root4(x, u, w); + break; + case 5: + err = rys_root5(x, u, w); + break; + case 6: case 7: + err = segment_solve(nroots, x, 0., u, w, 11, CINTrys_jacobi, CINTrys_schmidt); + break; + case 8: + err = segment_solve(nroots, x, 0., u, w, 11, CINTrys_jacobi, CINTlrys_schmidt); + break; + case 9: + err = segment_solve(nroots, x, 0., u, w, 10, CINTlrys_jacobi, CINTlrys_laguerre); + break; + case 10: case 11: + err = segment_solve(nroots, x, 0., u, w, 18, CINTlrys_jacobi, CINTlrys_laguerre); + break; + case 12: + err = segment_solve(nroots, x, 0., u, w, 22, CINTlrys_jacobi, CINTlrys_laguerre); + break; + default: + err = segment_solve(nroots, x, 0., u, w, 50, CINTqrys_jacobi, CINTqrys_laguerre); + } + if (err) { + fprintf(stderr, "rys_roots fails: nroots=%d x=%g\n", + nroots, x); +#ifndef KEEP_GOING + exit(err); +#endif + } +} + +static int segment_solve1(int n, double x, double lower, double *u, double *w, + double lower_bp1, double lower_bp2, double breakpoint, + QuadratureFunction fn1, QuadratureFunction fn2, QuadratureFunction fn3) +{ + int error; + if (lower < lower_bp1) { + if (x <= breakpoint) { + error = fn1(n, x, lower, u, w); + } else { + error = fn2(n, x, lower, u, w); + } + } else if (lower < lower_bp2) { + error = fn3(n, x, lower, u, w); + } else { + return 1; + } + if (error) { + error = CINTqrys_schmidt(n, x, lower, u, w); + } + return error; +} + +void CINTsr_rys_roots(int nroots, double x, double lower, double *u, double *w) +{ + int err = 1; + switch (nroots) { + case 1: + err = CINTrys_schmidt(nroots, x, lower, u, w); + break; + case 2: + if (lower < 0.99) { + err = CINTrys_schmidt(nroots, x, lower, u, w); + } else { + err = CINTqrys_jacobi(nroots, x, lower, u, w); + } + break; + case 3: +#ifdef WITH_POLYNOMIAL_FIT + if (lower < 0.6) { + err = CINTsr_rys_polyfits(nroots, x, lower, u, w); + if (err == 0) { + break;; + } + } +#endif + if (lower < 0.93) { + err = CINTrys_schmidt(nroots, x, lower, u, w); + } else if (lower < 0.97) { + err = segment_solve(nroots, x, lower, u, w, 10, CINTlrys_jacobi, CINTlrys_laguerre); + } else { + err = CINTqrys_jacobi(nroots, x, lower, u, w); + } + break; + case 4: +#ifdef WITH_POLYNOMIAL_FIT + if (lower < 0.6) { + err = CINTsr_rys_polyfits(nroots, x, lower, u, w); + if (err == 0) { + break;; + } + } +#endif + if (lower < 0.8) { + err = CINTrys_schmidt(nroots, x, lower, u, w); + } else if (lower < 0.9) { + err = segment_solve(nroots, x, lower, u, w, 10, CINTlrys_jacobi, CINTlrys_laguerre); + } else { + err = CINTqrys_jacobi(nroots, x, lower, u, w); + } + break; + case 5: +#ifdef WITH_POLYNOMIAL_FIT + if (lower < 0.6) { + err = CINTsr_rys_polyfits(nroots, x, lower, u, w); + if (err == 0) { + break;; + } + } +#endif + if (lower < 0.4) { + err = segment_solve(nroots, x, lower, u, w, 50, CINTrys_schmidt, CINTlrys_laguerre); + } else if (lower < 0.8) { + err = segment_solve(nroots, x, lower, u, w, 10, CINTlrys_jacobi, CINTlrys_laguerre); + } else { + err = CINTqrys_jacobi(nroots, x, lower, u, w); + } + break; + case 6: + if (lower < 0.25) { + err = segment_solve(nroots, x, lower, u, w, 60, CINTrys_schmidt, CINTlrys_laguerre); + } else if (lower < 0.8) { + err = segment_solve(nroots, x, lower, u, w, 10, CINTlrys_jacobi, CINTlrys_laguerre); + } else { + err = CINTqrys_jacobi(nroots, x, lower, u, w); + } + break; + case 7: + err = segment_solve1(nroots, x, lower, u, w, 0.5, 1., 60, CINTlrys_jacobi, CINTlrys_laguerre, CINTqrys_jacobi); + break; + case 8: case 9: case 10: + + err = segment_solve1(nroots, x, lower, u, w, 0.15, 1., 60, CINTqrys_jacobi, CINTqrys_laguerre, CINTqrys_jacobi); + break; + case 11: case 12: + err = segment_solve1(nroots, x, lower, u, w, 0.15, 1., 60, CINTqrys_jacobi, CINTqrys_laguerre, CINTqrys_jacobi); + break; + case 13: case 14: + err = segment_solve1(nroots, x, lower, u, w, 0.25, 1., 60, CINTqrys_jacobi, CINTqrys_laguerre, CINTqrys_jacobi); + break; + case 15: case 16: + err = segment_solve1(nroots, x, lower, u, w, 0.25, 0.75, 60, CINTqrys_jacobi, CINTqrys_laguerre, CINTqrys_jacobi); + break; + case 17: + segment_solve1(nroots, x, lower, u, w, 0.25, 0.65, 60, CINTqrys_jacobi, CINTqrys_laguerre, CINTqrys_jacobi); + break; + case 18: + segment_solve1(nroots, x, lower, u, w, 0.15, 0.65, 60, CINTqrys_jacobi, CINTqrys_laguerre, CINTqrys_jacobi); + break; + case 19: + err = segment_solve1(nroots, x, lower, u, w, 0.15, 0.55, 60, CINTqrys_jacobi, CINTqrys_laguerre, CINTqrys_jacobi); + break; + case 20: case 21: + err = segment_solve1(nroots, x, lower, u, w, 0.25, 0.45, 60, CINTqrys_jacobi, CINTqrys_laguerre, CINTqrys_jacobi); + break; + case 22: case 23: case 24: + err = segment_solve1(nroots, x, lower, u, w, 0.25, 0.35, 60, CINTqrys_jacobi, CINTqrys_laguerre, CINTqrys_jacobi); + break; + default: + fprintf(stderr, "libcint SR-rys_roots does not support nroots=%d\n", nroots); +#ifndef KEEP_GOING + exit(1); +#endif + } + if (err) { + fprintf(stderr, "sr_rys_roots fails: nroots=%d x=%.15g lower=%.15g\n", + nroots, x, lower); +#ifndef KEEP_GOING + exit(err); +#endif + } +} + +static int rys_root1(double X, double *roots, double *weights) +{ + double Y, F1; + + if (X > 33.) { + weights[0] = sqrt(PIE4/X); + roots[0] = 0.5E+00/(X-0.5E+00); + return 0; + } else if (X < 3.e-7) { + weights[0] = 1.0E+00 -X/3.0E+00; + roots[0] = 0.5E+00 -X/5.0E+00; + return 0; + } + + double E = exp(-X); + if (X > 15.) { + Y = 1./X; + F1 = ((( 1.9623264149430E-01*Y-4.9695241464490E-01)*Y - + 6.0156581186481E-05)* E + sqrt(PIE4/X) - E)*Y; + F1 *= .5; + } else if (X > 10.) { + Y = 1./X; + F1 = ((((-1.8784686463512E-01*Y+2.2991849164985E-01)*Y - + 4.9893752514047E-01)*Y-2.1916512131607E-05)* E + + sqrt(PIE4/X) - E)*Y; + F1 *= .5; + } else if (X > 5.) { + Y = 1./X; + F1 = ((((((( 4.6897511375022E-01*Y-6.9955602298985E-01)*Y + + 5.3689283271887E-01)*Y-3.2883030418398E-01)*Y + + 2.4645596956002E-01)*Y-4.9984072848436E-01)*Y - + 3.1501078774085E-06)* E + sqrt(PIE4/X) - E)*Y; + F1 *= .5; + } else if (X > 3.){ + Y = X-4.0E+00; + F1 = ((((((((((-2.62453564772299E-11*Y+3.24031041623823E-10 )*Y- + 3.614965656163E-09)*Y+3.760256799971E-08)*Y- + 3.553558319675E-07)*Y+3.022556449731E-06)*Y- + 2.290098979647E-05)*Y+1.526537461148E-04)*Y- + 8.81947375894379E-04 )*Y+4.33207949514611E-03 )*Y- + 1.75257821619926E-02 )*Y+5.28406320615584E-02; + } else if (X > 1.) { + Y = X-2.0E+00; + F1 = ((((((((((-1.61702782425558E-10*Y+1.96215250865776E-09 )*Y- + 2.14234468198419E-08 )*Y+2.17216556336318E-07 )*Y- + 1.98850171329371E-06 )*Y+1.62429321438911E-05 )*Y- + 1.16740298039895E-04 )*Y+7.24888732052332E-04 )*Y- + 3.79490003707156E-03 )*Y+1.61723488664661E-02 )*Y- + 5.29428148329736E-02 )*Y+1.15702180856167E-01; + } else { + F1 = ((((((((-8.36313918003957E-08*X+1.21222603512827E-06 )*X- + 1.15662609053481E-05 )*X+9.25197374512647E-05 )*X- + 6.40994113129432E-04 )*X+3.78787044215009E-03 )*X- + 1.85185172458485E-02 )*X+7.14285713298222E-02 )*X- + 1.99999999997023E-01 )*X+3.33333333333318E-01; + } + + double WW1 = 2. * X * F1 + E; + weights[0] = WW1; + roots[0] = F1 / (WW1 - F1); + return 0; +} + +static int rys_root2(double X, double *roots, double *weights) +{ + + double R12, R22, W22; + double RT1, RT2, WW1, WW2; + double F1, E, Y; + + R12 = 2.75255128608411E-01; + R22 = 2.72474487139158E+00; + W22 = 9.17517095361369E-02; + + if (X < 3.e-7){ + RT1 = 1.30693606237085E-01 -2.90430236082028E-02 *X; + RT2 = 2.86930639376291E+00 -6.37623643058102E-01 *X; + WW1 = 6.52145154862545E-01 -1.22713621927067E-01 *X; + WW2 = 3.47854845137453E-01 -2.10619711404725E-01 *X; + } else if (X < 1.) { + F1 = ((((((((-8.36313918003957E-08*X+1.21222603512827E-06 )*X- + 1.15662609053481E-05 )*X+9.25197374512647E-05 )*X- + 6.40994113129432E-04 )*X+3.78787044215009E-03 )*X- + 1.85185172458485E-02 )*X+7.14285713298222E-02 )*X- + 1.99999999997023E-01 )*X+3.33333333333318E-01; + WW1 = (X+X)*F1+exp(-X); + RT1 = (((((((-2.35234358048491E-09*X+2.49173650389842E-08)*X- + 4.558315364581E-08)*X-2.447252174587E-06)*X+ + 4.743292959463E-05)*X-5.33184749432408E-04 )*X+ + 4.44654947116579E-03 )*X-2.90430236084697E-02 )*X+ + 1.30693606237085E-01; + RT2 = (((((((-2.47404902329170E-08*X+2.36809910635906E-07)*X+ + 1.835367736310E-06)*X-2.066168802076E-05)*X- + 1.345693393936E-04)*X-5.88154362858038E-05 )*X+ + 5.32735082098139E-02 )*X-6.37623643056745E-01 )*X+ + 2.86930639376289E+00; + WW2 = ((F1-WW1)*RT1+F1)*(1.0E+00+RT2)/(RT2-RT1); + WW1 = WW1-WW2; + } else if (X < 3.) { + Y = X-2.0E+00; + F1 = ((((((((((-1.61702782425558E-10*Y+1.96215250865776E-09 )*Y- + 2.14234468198419E-08 )*Y+2.17216556336318E-07 )*Y- + 1.98850171329371E-06 )*Y+1.62429321438911E-05 )*Y- + 1.16740298039895E-04 )*Y+7.24888732052332E-04 )*Y- + 3.79490003707156E-03 )*Y+1.61723488664661E-02 )*Y- + 5.29428148329736E-02 )*Y+1.15702180856167E-01; + WW1 = (X+X)*F1+exp(-X); + RT1 = (((((((((-6.36859636616415E-12*Y+8.47417064776270E-11)*Y- + 5.152207846962E-10)*Y-3.846389873308E-10)*Y+ + 8.472253388380E-08)*Y-1.85306035634293E-06 )*Y+ + 2.47191693238413E-05 )*Y-2.49018321709815E-04 )*Y+ + 2.19173220020161E-03 )*Y-1.63329339286794E-02 )*Y+ + 8.68085688285261E-02; + RT2 = ((((((((( 1.45331350488343E-10*Y+2.07111465297976E-09)*Y- + 1.878920917404E-08)*Y-1.725838516261E-07)*Y+ + 2.247389642339E-06)*Y+9.76783813082564E-06 )*Y- + 1.93160765581969E-04 )*Y-1.58064140671893E-03 )*Y+ + 4.85928174507904E-02 )*Y-4.30761584997596E-01 )*Y+ + 1.80400974537950E+00; + WW2 = ((F1-WW1)*RT1+F1)*(1.0E+00+RT2)/(RT2-RT1); + WW1 = WW1-WW2; + } else if (X < 5.){ + Y = X-4.0E+00; + F1 = ((((((((((-2.62453564772299E-11*Y+3.24031041623823E-10 )*Y- + 3.614965656163E-09)*Y+3.760256799971E-08)*Y- + 3.553558319675E-07)*Y+3.022556449731E-06)*Y- + 2.290098979647E-05)*Y+1.526537461148E-04)*Y- + 8.81947375894379E-04 )*Y+4.33207949514611E-03 )*Y- + 1.75257821619926E-02 )*Y+5.28406320615584E-02; + WW1 = (X+X)*F1+exp(-X); + RT1 = ((((((((-4.11560117487296E-12*Y+7.10910223886747E-11)*Y- + 1.73508862390291E-09 )*Y+5.93066856324744E-08 )*Y- + 9.76085576741771E-07 )*Y+1.08484384385679E-05 )*Y- + 1.12608004981982E-04 )*Y+1.16210907653515E-03 )*Y- + 9.89572595720351E-03 )*Y+6.12589701086408E-02; + RT2 = (((((((((-1.80555625241001E-10*Y+5.44072475994123E-10)*Y+ + 1.603498045240E-08)*Y-1.497986283037E-07)*Y- + 7.017002532106E-07)*Y+1.85882653064034E-05 )*Y- + 2.04685420150802E-05 )*Y-2.49327728643089E-03 )*Y+ + 3.56550690684281E-02 )*Y-2.60417417692375E-01 )*Y+ + 1.12155283108289E+00; + WW2 = ((F1-WW1)*RT1+F1)*(1.0E+00+RT2)/(RT2-RT1); + WW1 = WW1-WW2; + } else if (X < 10) { + E = exp(-X); + WW1 = (((((( 4.6897511375022E-01/X-6.9955602298985E-01)/X + + 5.3689283271887E-01)/X-3.2883030418398E-01)/X + + 2.4645596956002E-01)/X-4.9984072848436E-01)/X - + 3.1501078774085E-06)*E + sqrt(PIE4/X); + F1 = (WW1-E)/(X+X); + Y = X-7.5E+00; + RT1 = (((((((((((((-1.43632730148572E-16*Y+2.38198922570405E-16)* + Y+1.358319618800E-14)*Y-7.064522786879E-14)*Y- + 7.719300212748E-13)*Y+7.802544789997E-12)*Y+ + 6.628721099436E-11)*Y-1.775564159743E-09)*Y+ + 1.713828823990E-08)*Y-1.497500187053E-07)*Y+ + 2.283485114279E-06)*Y-3.76953869614706E-05 )*Y+ + 4.74791204651451E-04 )*Y-4.60448960876139E-03 )*Y+ + 3.72458587837249E-02; + RT2 = (((((((((((( 2.48791622798900E-14*Y-1.36113510175724E-13)*Y- + 2.224334349799E-12)*Y+4.190559455515E-11)*Y- + 2.222722579924E-10)*Y-2.624183464275E-09)*Y+ + 6.128153450169E-08)*Y-4.383376014528E-07)*Y- + 2.49952200232910E-06 )*Y+1.03236647888320E-04 )*Y- + 1.44614664924989E-03 )*Y+1.35094294917224E-02 )*Y- + 9.53478510453887E-02 )*Y+5.44765245686790E-01; + WW2 = ((F1-WW1)*RT1+F1)*(1.0E+00+RT2)/(RT2-RT1); + WW1 = WW1-WW2; + } else if (X < 15) { + E = exp(-X); + WW1 = (((-1.8784686463512E-01/X+2.2991849164985E-01)/X - + 4.9893752514047E-01)/X-2.1916512131607E-05)*E + + sqrt(PIE4/X); + F1 = (WW1-E)/(X+X); + RT1 = ((((-1.01041157064226E-05*X+1.19483054115173E-03)*X - + 6.73760231824074E-02)*X+1.25705571069895E+00)*X + + (((-8.57609422987199E+03/X+5.91005939591842E+03)/X - + 1.70807677109425E+03)/X+2.64536689959503E+02)/X - + 2.38570496490846E+01)*E + R12/(X-R12); + RT2 = ((( 3.39024225137123E-04*X-9.34976436343509E-02)*X - + 4.22216483306320E+00)*X + + (((-2.08457050986847E+03/X - + 1.04999071905664E+03)/X+3.39891508992661E+02)/X - + 1.56184800325063E+02)/X+8.00839033297501E+00)*E + R22/(X-R22); + WW2 = ((F1-WW1)*RT1+F1)*(1.0E+00+RT2)/(RT2-RT1); + WW1 = WW1-WW2; + } else if (X < 33) { + E = exp(-X); + WW1 = (( 1.9623264149430E-01/X-4.9695241464490E-01)/X - + 6.0156581186481E-05)*E + sqrt(PIE4/X); + F1 = (WW1-E)/(X+X); + RT1 = ((((-1.14906395546354E-06*X+1.76003409708332E-04)*X - + 1.71984023644904E-02)*X-1.37292644149838E-01)*X + + (-4.75742064274859E+01/X+9.21005186542857E+00)/X - + 2.31080873898939E-02)*E + R12/(X-R12); + RT2 = ((( 3.64921633404158E-04*X-9.71850973831558E-02)*X - + 4.02886174850252E+00)*X + + (-1.35831002139173E+02/X - + 8.66891724287962E+01)/X+2.98011277766958E+00)*E + R22/(X-R22); + WW2 = ((F1-WW1)*RT1+F1)*(1.0E+00+RT2)/(RT2-RT1); + WW1 = WW1-WW2; + } else if (X < 40) { + WW1 = sqrt(PIE4/X); + E = exp(-X); + RT1 = (-8.78947307498880E-01*X+1.09243702330261E+01)*E + R12/(X-R12); + RT2 = (-9.28903924275977E+00*X+8.10642367843811E+01)*E + R22/(X-R22); + WW2 = ( 4.46857389308400E+00*X-7.79250653461045E+01)*E + W22*WW1; + WW1 = WW1-WW2; + } else { + WW1 = sqrt(PIE4/X); + RT1 = R12/(X-R12); + RT2 = R22/(X-R22); + WW2 = W22*WW1; + WW1 = WW1-WW2; + } + roots[0] = RT1; + roots[1] = RT2; + weights[0] = WW1; + weights[1] = WW2; + return 0; +} + +static int rys_root3(double X, double *roots, double *weights) +{ + + double R13, R23, W23, R33, W33; + double RT1, RT2, RT3, WW1, WW2, WW3; + double F1, F2, E, T1, T2, T3, A1, A2, Y; + + R13 = 1.90163509193487E-01; + R23 = 1.78449274854325E+00; + W23 = 1.77231492083829E-01; + R33 = 5.52534374226326E+00; + W33 = 5.11156880411248E-03; + + if (X < 3.e-7){ + RT1 = 6.03769246832797E-02 -9.28875764357368E-03 *X; + RT2 = 7.76823355931043E-01 -1.19511285527878E-01 *X; + RT3 = 6.66279971938567E+00 -1.02504611068957E+00 *X; + WW1 = 4.67913934572691E-01 -5.64876917232519E-02 *X; + WW2 = 3.60761573048137E-01 -1.49077186455208E-01 *X; + WW3 = 1.71324492379169E-01 -1.27768455150979E-01 *X; + } else if (X < 1.) { + RT1 = ((((((-5.10186691538870E-10*X+2.40134415703450E-08)*X- + 5.01081057744427E-07 )*X+7.58291285499256E-06 )*X- + 9.55085533670919E-05 )*X+1.02893039315878E-03 )*X- + 9.28875764374337E-03 )*X+6.03769246832810E-02; + RT2 = ((((((-1.29646524960555E-08*X+7.74602292865683E-08)*X+ + 1.56022811158727E-06 )*X-1.58051990661661E-05 )*X- + 3.30447806384059E-04 )*X+9.74266885190267E-03 )*X- + 1.19511285526388E-01 )*X+7.76823355931033E-01; + RT3 = ((((((-9.28536484109606E-09*X-3.02786290067014E-07)*X- + 2.50734477064200E-06 )*X-7.32728109752881E-06 )*X+ + 2.44217481700129E-04 )*X+4.94758452357327E-02 )*X- + 1.02504611065774E+00 )*X+6.66279971938553E+00; + F2 = ((((((((-7.60911486098850E-08*X+1.09552870123182E-06 )*X- + 1.03463270693454E-05 )*X+8.16324851790106E-05 )*X- + 5.55526624875562E-04 )*X+3.20512054753924E-03 )*X- + 1.51515139838540E-02 )*X+5.55555554649585E-02 )*X- + 1.42857142854412E-01 )*X+1.99999999999986E-01; + E = exp(-X); + F1 = ((X+X)*F2+E)/3.0E+00; + WW1 = (X+X)*F1+E; + T1 = RT1/(RT1+1.0E+00); + T2 = RT2/(RT2+1.0E+00); + T3 = RT3/(RT3+1.0E+00); + A2 = F2-T1*F1; + A1 = F1-T1*WW1; + WW3 = (A2-T2*A1)/((T3-T2)*(T3-T1)); + WW2 = (T3*A1-A2)/((T3-T2)*(T2-T1)); + WW1 = WW1-WW2-WW3; + } else if (X < 3.) { + Y = X-2.0E+00; + RT1 = (((((((( 1.44687969563318E-12*Y+4.85300143926755E-12)*Y- + 6.55098264095516E-10 )*Y+1.56592951656828E-08 )*Y- + 2.60122498274734E-07 )*Y+3.86118485517386E-06 )*Y- + 5.13430986707889E-05 )*Y+6.03194524398109E-04 )*Y- + 6.11219349825090E-03 )*Y+4.52578254679079E-02; + RT2 = ((((((( 6.95964248788138E-10*Y-5.35281831445517E-09)*Y- + 6.745205954533E-08)*Y+1.502366784525E-06)*Y+ + 9.923326947376E-07)*Y-3.89147469249594E-04 )*Y+ + 7.51549330892401E-03 )*Y-8.48778120363400E-02 )*Y+ + 5.73928229597613E-01; + RT3 = ((((((((-2.81496588401439E-10*Y+3.61058041895031E-09)*Y+ + 4.53631789436255E-08 )*Y-1.40971837780847E-07 )*Y- + 6.05865557561067E-06 )*Y-5.15964042227127E-05 )*Y+ + 3.34761560498171E-05 )*Y+5.04871005319119E-02 )*Y- + 8.24708946991557E-01 )*Y+4.81234667357205E+00; + F2 = ((((((((((-1.48044231072140E-10*Y+1.78157031325097E-09 )*Y- + 1.92514145088973E-08 )*Y+1.92804632038796E-07 )*Y- + 1.73806555021045E-06 )*Y+1.39195169625425E-05 )*Y- + 9.74574633246452E-05 )*Y+5.83701488646511E-04 )*Y- + 2.89955494844975E-03 )*Y+1.13847001113810E-02 )*Y- + 3.23446977320647E-02 )*Y+5.29428148329709E-02; + E = exp(-X); + F1 = ((X+X)*F2+E)/3.0E+00; + WW1 = (X+X)*F1+E; + T1 = RT1/(RT1+1.0E+00); + T2 = RT2/(RT2+1.0E+00); + T3 = RT3/(RT3+1.0E+00); + A2 = F2-T1*F1; + A1 = F1-T1*WW1; + WW3 = (A2-T2*A1)/((T3-T2)*(T3-T1)); + WW2 = (T3*A1-A2)/((T3-T2)*(T2-T1)); + WW1 = WW1-WW2-WW3; + } else if (X < 5.){ + Y = X-4.0E+00; + RT1 = ((((((( 1.44265709189601E-11*Y-4.66622033006074E-10)*Y+ + 7.649155832025E-09)*Y-1.229940017368E-07)*Y+ + 2.026002142457E-06)*Y-2.87048671521677E-05 )*Y+ + 3.70326938096287E-04 )*Y-4.21006346373634E-03 )*Y+ + 3.50898470729044E-02; + RT2 = ((((((((-2.65526039155651E-11*Y+1.97549041402552E-10)*Y+ + 2.15971131403034E-09 )*Y-7.95045680685193E-08 )*Y+ + 5.15021914287057E-07 )*Y+1.11788717230514E-05 )*Y- + 3.33739312603632E-04 )*Y+5.30601428208358E-03 )*Y- + 5.93483267268959E-02 )*Y+4.31180523260239E-01; + RT3 = ((((((((-3.92833750584041E-10*Y-4.16423229782280E-09)*Y+ + 4.42413039572867E-08 )*Y+6.40574545989551E-07 )*Y- + 3.05512456576552E-06 )*Y-1.05296443527943E-04 )*Y- + 6.14120969315617E-04 )*Y+4.89665802767005E-02 )*Y- + 6.24498381002855E-01 )*Y+3.36412312243724E+00; + F2 = ((((((((((-2.36788772599074E-11*Y+2.89147476459092E-10 )*Y- + 3.18111322308846E-09 )*Y+3.25336816562485E-08 )*Y- + 3.00873821471489E-07 )*Y+2.48749160874431E-06 )*Y- + 1.81353179793672E-05 )*Y+1.14504948737066E-04 )*Y- + 6.10614987696677E-04 )*Y+2.64584212770942E-03 )*Y- + 8.66415899015349E-03 )*Y+1.75257821619922E-02; + E = exp(-X); + F1 = ((X+X)*F2+E)/3.0E+00; + WW1 = (X+X)*F1+E; + T1 = RT1/(RT1+1.0E+00); + T2 = RT2/(RT2+1.0E+00); + T3 = RT3/(RT3+1.0E+00); + A2 = F2-T1*F1; + A1 = F1-T1*WW1; + WW3 = (A2-T2*A1)/((T3-T2)*(T3-T1)); + WW2 = (T3*A1-A2)/((T3-T2)*(T2-T1)); + WW1 = WW1-WW2-WW3; + } else if (X < 10) { + E = exp(-X); + WW1 = (((((( 4.6897511375022E-01/X-6.9955602298985E-01)/X + + 5.3689283271887E-01)/X-3.2883030418398E-01)/X + + 2.4645596956002E-01)/X-4.9984072848436E-01)/X - + 3.1501078774085E-06)*E + sqrt(PIE4/X); + F1 = (WW1-E)/(X+X); + F2 = (F1+F1+F1-E)/(X+X); + Y = X-7.5E+00; + RT1 = ((((((((((( 5.74429401360115E-16*Y+7.11884203790984E-16)*Y- + 6.736701449826E-14)*Y-6.264613873998E-13)*Y+ + 1.315418927040E-11)*Y-4.23879635610964E-11 )*Y+ + 1.39032379769474E-09 )*Y-4.65449552856856E-08 )*Y+ + 7.34609900170759E-07 )*Y-1.08656008854077E-05 )*Y+ + 1.77930381549953E-04 )*Y-2.39864911618015E-03 )*Y+ + 2.39112249488821E-02; + RT2 = ((((((((((( 1.13464096209120E-14*Y+6.99375313934242E-15)*Y- + 8.595618132088E-13)*Y-5.293620408757E-12)*Y- + 2.492175211635E-11)*Y+2.73681574882729E-09 )*Y- + 1.06656985608482E-08 )*Y-4.40252529648056E-07 )*Y+ + 9.68100917793911E-06 )*Y-1.68211091755327E-04 )*Y+ + 2.69443611274173E-03 )*Y-3.23845035189063E-02 )*Y+ + 2.75969447451882E-01; + RT3 = (((((((((((( 6.66339416996191E-15*Y+1.84955640200794E-13)*Y- + 1.985141104444E-12)*Y-2.309293727603E-11)*Y+ + 3.917984522103E-10)*Y+1.663165279876E-09)*Y- + 6.205591993923E-08)*Y+8.769581622041E-09)*Y+ + 8.97224398620038E-06 )*Y-3.14232666170796E-05 )*Y- + 1.83917335649633E-03 )*Y+3.51246831672571E-02 )*Y- + 3.22335051270860E-01 )*Y+1.73582831755430E+00; + T1 = RT1/(RT1+1.0E+00); + T2 = RT2/(RT2+1.0E+00); + T3 = RT3/(RT3+1.0E+00); + A2 = F2-T1*F1; + A1 = F1-T1*WW1; + WW3 = (A2-T2*A1)/((T3-T2)*(T3-T1)); + WW2 = (T3*A1-A2)/((T3-T2)*(T2-T1)); + WW1 = WW1-WW2-WW3; + } else if (X < 15) { + E = exp(-X); + WW1 = (((-1.8784686463512E-01/X+2.2991849164985E-01)/X - + 4.9893752514047E-01)/X-2.1916512131607E-05)*E + + sqrt(PIE4/X); + F1 = (WW1-E)/(X+X); + F2 = (F1+F1+F1-E)/(X+X); + Y = X-12.5E+00; + RT1 = ((((((((((( 4.42133001283090E-16*Y-2.77189767070441E-15)*Y- + 4.084026087887E-14)*Y+5.379885121517E-13)*Y+ + 1.882093066702E-12)*Y-8.67286219861085E-11 )*Y+ + 7.11372337079797E-10 )*Y-3.55578027040563E-09 )*Y+ + 1.29454702851936E-07 )*Y-4.14222202791434E-06 )*Y+ + 8.04427643593792E-05 )*Y-1.18587782909876E-03 )*Y+ + 1.53435577063174E-02; + RT2 = ((((((((((( 6.85146742119357E-15*Y-1.08257654410279E-14)*Y- + 8.579165965128E-13)*Y+6.642452485783E-12)*Y+ + 4.798806828724E-11)*Y-1.13413908163831E-09 )*Y+ + 7.08558457182751E-09 )*Y-5.59678576054633E-08 )*Y+ + 2.51020389884249E-06 )*Y-6.63678914608681E-05 )*Y+ + 1.11888323089714E-03 )*Y-1.45361636398178E-02 )*Y+ + 1.65077877454402E-01; + RT3 = (((((((((((( 3.20622388697743E-15*Y-2.73458804864628E-14)*Y- + 3.157134329361E-13)*Y+8.654129268056E-12)*Y- + 5.625235879301E-11)*Y-7.718080513708E-10)*Y+ + 2.064664199164E-08)*Y-1.567725007761E-07)*Y- + 1.57938204115055E-06 )*Y+6.27436306915967E-05 )*Y- + 1.01308723606946E-03 )*Y+1.13901881430697E-02 )*Y- + 1.01449652899450E-01 )*Y+7.77203937334739E-01; + T1 = RT1/(RT1+1.0E+00); + T2 = RT2/(RT2+1.0E+00); + T3 = RT3/(RT3+1.0E+00); + A2 = F2-T1*F1; + A1 = F1-T1*WW1; + WW3 = (A2-T2*A1)/((T3-T2)*(T3-T1)); + WW2 = (T3*A1-A2)/((T3-T2)*(T2-T1)); + WW1 = WW1-WW2-WW3; + } else if (X < 33) { + E = exp(-X); + WW1 = (( 1.9623264149430E-01/X-4.9695241464490E-01)/X - + 6.0156581186481E-05)*E + sqrt(PIE4/X); + F1 = (WW1-E)/(X+X); + F2 = (F1+F1+F1-E)/(X+X); + if (X < 20) { + RT1 = ((((((-2.43270989903742E-06*X+3.57901398988359E-04)*X - + 2.34112415981143E-02)*X+7.81425144913975E-01)*X - + 1.73209218219175E+01)*X+2.43517435690398E+02)*X + + (-1.97611541576986E+04/X+9.82441363463929E+03)/X - + 2.07970687843258E+03)*E + R13/(X-R13); + RT2 = (((((-2.62627010965435E-04*X+3.49187925428138E-02)*X - + 3.09337618731880E+00)*X+1.07037141010778E+02)*X - + 2.36659637247087E+03)*X + + ((-2.91669113681020E+06/X + + 1.41129505262758E+06)/X-2.91532335433779E+05)/X + + 3.35202872835409E+04)*E + R23/(X-R23); + RT3 = ((((( 9.31856404738601E-05*X-2.87029400759565E-02)*X - + 7.83503697918455E-01)*X-1.84338896480695E+01)*X + + 4.04996712650414E+02)*X + + (-1.89829509315154E+05/X + + 5.11498390849158E+04)/X-6.88145821789955E+03)*E + + R33/(X-R33); + } else { + RT1 = ((((-4.97561537069643E-04*X-5.00929599665316E-02)*X + + 1.31099142238996E+00)*X-1.88336409225481E+01)*X - + 6.60344754467191E+02 /X+1.64931462413877E+02)*E + + R13/(X-R13); + RT2 = ((((-4.48218898474906E-03*X-5.17373211334924E-01)*X + + 1.13691058739678E+01)*X-1.65426392885291E+02)*X - + 6.30909125686731E+03 /X+1.52231757709236E+03)*E + + R23/(X-R23); + RT3 = ((((-1.38368602394293E-02*X-1.77293428863008E+00)*X + + 1.73639054044562E+01)*X-3.57615122086961E+02)*X - + 1.45734701095912E+04 /X+2.69831813951849E+03)*E + + R33/(X-R33); + } + T1 = RT1/(RT1+1.0E+00); + T2 = RT2/(RT2+1.0E+00); + T3 = RT3/(RT3+1.0E+00); + A2 = F2-T1*F1; + A1 = F1-T1*WW1; + WW3 = (A2-T2*A1)/((T3-T2)*(T3-T1)); + WW2 = (T3*A1-A2)/((T3-T2)*(T2-T1)); + WW1 = WW1-WW2-WW3; + } else if (X < 47) { + WW1 = sqrt(PIE4/X); + E = exp(-X); + RT1 = ((-7.39058467995275E+00*X+3.21318352526305E+02)*X - + 3.99433696473658E+03)*E + R13/(X-R13); + RT2 = ((-7.38726243906513E+01*X+3.13569966333873E+03)*X - + 3.86862867311321E+04)*E + R23/(X-R23); + RT3 = ((-2.63750565461336E+02*X+1.04412168692352E+04)*X - + 1.28094577915394E+05)*E + R33/(X-R33); + WW3 = ((( 1.52258947224714E-01*X-8.30661900042651E+00)*X + + 1.92977367967984E+02)*X-1.67787926005344E+03)*E + + W33*WW1; + WW2 = (( 6.15072615497811E+01*X-2.91980647450269E+03)*X + + 3.80794303087338E+04)*E + W23*WW1; + WW1 = WW1-WW2-WW3; + } else { + WW1 = sqrt(PIE4/X); + RT1 = R13/(X-R13); + RT2 = R23/(X-R23); + RT3 = R33/(X-R33); + WW2 = W23*WW1; + WW3 = W33*WW1; + WW1 = WW1-WW2-WW3; + } + roots[0] = RT1; + roots[1] = RT2; + roots[2] = RT3; + weights[0] = WW1; + weights[1] = WW2; + weights[2] = WW3; + return 0; +} + +static int rys_root4(double X, double *roots, double *weights) +{ + double R14, R24, W24, R34, W34, R44, W44; + double RT1, RT2, RT3, RT4, WW1, WW2, WW3, WW4; + double Y, E; + + R14 = 1.45303521503316E-01; + R24 = 1.33909728812636E+00; + W24 = 2.34479815323517E-01; + R34 = 3.92696350135829E+00; + W34 = 1.92704402415764E-02; + R44 = 8.58863568901199E+00; + W44 = 2.25229076750736E-04; + + if (X <= 3.0E-7) { + RT1 = 3.48198973061471E-02 -4.09645850660395E-03 *X; + RT2 = 3.81567185080042E-01 -4.48902570656719E-02 *X; + RT3 = 1.73730726945891E+00 -2.04389090547327E-01 *X; + RT4 = 1.18463056481549E+01 -1.39368301742312E+00 *X; + WW1 = 3.62683783378362E-01 -3.13844305713928E-02 *X; + WW2 = 3.13706645877886E-01 -8.98046242557724E-02 *X; + WW3 = 2.22381034453372E-01 -1.29314370958973E-01 *X; + WW4 = 1.01228536290376E-01 -8.28299075414321E-02 *X; + } else if (X <= 1.0) { + RT1 = ((((((-1.95309614628539E-10*X+5.19765728707592E-09)*X- + 1.01756452250573E-07 )*X+1.72365935872131E-06 )*X- + 2.61203523522184E-05 )*X+3.52921308769880E-04 )*X- + 4.09645850658433E-03 )*X+3.48198973061469E-02; + RT2 = (((((-1.89554881382342E-08*X+3.07583114342365E-07)*X+ + 1.270981734393E-06)*X-1.417298563884E-04)*X+ + 3.226979163176E-03)*X-4.48902570678178E-02 )*X+ + 3.81567185080039E-01; + RT3 = (((((( 1.77280535300416E-09*X+3.36524958870615E-08)*X- + 2.58341529013893E-07 )*X-1.13644895662320E-05 )*X- + 7.91549618884063E-05 )*X+1.03825827346828E-02 )*X- + 2.04389090525137E-01 )*X+1.73730726945889E+00; + RT4 = (((((-5.61188882415248E-08*X-2.49480733072460E-07)*X+ + 3.428685057114E-06)*X+1.679007454539E-04)*X+ + 4.722855585715E-02)*X-1.39368301737828E+00 )*X+ + 1.18463056481543E+01; + WW1 = ((((((-1.14649303201279E-08*X+1.88015570196787E-07)*X- + 2.33305875372323E-06 )*X+2.68880044371597E-05 )*X- + 2.94268428977387E-04 )*X+3.06548909776613E-03 )*X- + 3.13844305680096E-02 )*X+3.62683783378335E-01; + WW2 = ((((((((-4.11720483772634E-09*X+6.54963481852134E-08)*X- + 7.20045285129626E-07 )*X+6.93779646721723E-06 )*X- + 6.05367572016373E-05 )*X+4.74241566251899E-04 )*X- + 3.26956188125316E-03 )*X+1.91883866626681E-02 )*X- + 8.98046242565811E-02 )*X+3.13706645877886E-01; + WW3 = ((((((((-3.41688436990215E-08*X+5.07238960340773E-07)*X- + 5.01675628408220E-06 )*X+4.20363420922845E-05 )*X- + 3.08040221166823E-04 )*X+1.94431864731239E-03 )*X- + 1.02477820460278E-02 )*X+4.28670143840073E-02 )*X- + 1.29314370962569E-01 )*X+2.22381034453369E-01; + WW4 = ((((((((( 4.99660550769508E-09*X-7.94585963310120E-08)*X+ + 8.359072409485E-07)*X-7.422369210610E-06)*X+ + 5.763374308160E-05)*X-3.86645606718233E-04 )*X+ + 2.18417516259781E-03 )*X-9.99791027771119E-03 )*X+ + 3.48791097377370E-02 )*X-8.28299075413889E-02 )*X+ + 1.01228536290376E-01; + } else if (X <= 5) { + Y = X-3.0E+00; + RT1 = (((((((((-1.48570633747284E-15*Y-1.33273068108777E-13)*Y+ + 4.068543696670E-12)*Y-9.163164161821E-11)*Y+ + 2.046819017845E-09)*Y-4.03076426299031E-08 )*Y+ + 7.29407420660149E-07 )*Y-1.23118059980833E-05 )*Y+ + 1.88796581246938E-04 )*Y-2.53262912046853E-03 )*Y+ + 2.51198234505021E-02; + RT2 = ((((((((( 1.35830583483312E-13*Y-2.29772605964836E-12)*Y- + 3.821500128045E-12)*Y+6.844424214735E-10)*Y- + 1.048063352259E-08)*Y+1.50083186233363E-08 )*Y+ + 3.48848942324454E-06 )*Y-1.08694174399193E-04 )*Y+ + 2.08048885251999E-03 )*Y-2.91205805373793E-02 )*Y+ + 2.72276489515713E-01; + RT3 = ((((((((( 5.02799392850289E-13*Y+1.07461812944084E-11)*Y- + 1.482277886411E-10)*Y-2.153585661215E-09)*Y+ + 3.654087802817E-08)*Y+5.15929575830120E-07 )*Y- + 9.52388379435709E-06 )*Y-2.16552440036426E-04 )*Y+ + 9.03551469568320E-03 )*Y-1.45505469175613E-01 )*Y+ + 1.21449092319186E+00; + RT4 = (((((((((-1.08510370291979E-12*Y+6.41492397277798E-11)*Y+ + 7.542387436125E-10)*Y-2.213111836647E-09)*Y- + 1.448228963549E-07)*Y-1.95670833237101E-06 )*Y- + 1.07481314670844E-05 )*Y+1.49335941252765E-04 )*Y+ + 4.87791531990593E-02 )*Y-1.10559909038653E+00 )*Y+ + 8.09502028611780E+00; + WW1 = ((((((((((-4.65801912689961E-14*Y+7.58669507106800E-13)*Y- + 1.186387548048E-11)*Y+1.862334710665E-10)*Y- + 2.799399389539E-09)*Y+4.148972684255E-08)*Y- + 5.933568079600E-07)*Y+8.168349266115E-06)*Y- + 1.08989176177409E-04 )*Y+1.41357961729531E-03 )*Y- + 1.87588361833659E-02 )*Y+2.89898651436026E-01; + WW2 = ((((((((((((-1.46345073267549E-14*Y+2.25644205432182E-13)*Y- + 3.116258693847E-12)*Y+4.321908756610E-11)*Y- + 5.673270062669E-10)*Y+7.006295962960E-09)*Y- + 8.120186517000E-08)*Y+8.775294645770E-07)*Y- + 8.77829235749024E-06 )*Y+8.04372147732379E-05 )*Y- + 6.64149238804153E-04 )*Y+4.81181506827225E-03 )*Y- + 2.88982669486183E-02 )*Y+1.56247249979288E-01; + WW3 = ((((((((((((( 9.06812118895365E-15*Y-1.40541322766087E-13)* + Y+1.919270015269E-12)*Y-2.605135739010E-11)*Y+ + 3.299685839012E-10)*Y-3.86354139348735E-09 )*Y+ + 4.16265847927498E-08 )*Y-4.09462835471470E-07 )*Y+ + 3.64018881086111E-06 )*Y-2.88665153269386E-05 )*Y+ + 2.00515819789028E-04 )*Y-1.18791896897934E-03 )*Y+ + 5.75223633388589E-03 )*Y-2.09400418772687E-02 )*Y+ + 4.85368861938873E-02; + WW4 = ((((((((((((((-9.74835552342257E-16*Y+1.57857099317175E-14)* + Y-2.249993780112E-13)*Y+3.173422008953E-12)*Y- + 4.161159459680E-11)*Y+5.021343560166E-10)*Y- + 5.545047534808E-09)*Y+5.554146993491E-08)*Y- + 4.99048696190133E-07 )*Y+3.96650392371311E-06 )*Y- + 2.73816413291214E-05 )*Y+1.60106988333186E-04 )*Y- + 7.64560567879592E-04 )*Y+2.81330044426892E-03 )*Y- + 7.16227030134947E-03 )*Y+9.66077262223353E-03; + } else if (X <= 10.0) { + Y = X-7.5E+00; + RT1 = ((((((((( 4.64217329776215E-15*Y-6.27892383644164E-15)*Y+ + 3.462236347446E-13)*Y-2.927229355350E-11)*Y+ + 5.090355371676E-10)*Y-9.97272656345253E-09 )*Y+ + 2.37835295639281E-07 )*Y-4.60301761310921E-06 )*Y+ + 8.42824204233222E-05 )*Y-1.37983082233081E-03 )*Y+ + 1.66630865869375E-02; + RT2 = ((((((((( 2.93981127919047E-14*Y+8.47635639065744E-13)*Y- + 1.446314544774E-11)*Y-6.149155555753E-12)*Y+ + 8.484275604612E-10)*Y-6.10898827887652E-08 )*Y+ + 2.39156093611106E-06 )*Y-5.35837089462592E-05 )*Y+ + 1.00967602595557E-03 )*Y-1.57769317127372E-02 )*Y+ + 1.74853819464285E-01; + RT3 = (((((((((( 2.93523563363000E-14*Y-6.40041776667020E-14)*Y- + 2.695740446312E-12)*Y+1.027082960169E-10)*Y- + 5.822038656780E-10)*Y-3.159991002539E-08)*Y+ + 4.327249251331E-07)*Y+4.856768455119E-06)*Y- + 2.54617989427762E-04 )*Y+5.54843378106589E-03 )*Y- + 7.95013029486684E-02 )*Y+7.20206142703162E-01; + RT4 = (((((((((((-1.62212382394553E-14*Y+7.68943641360593E-13)*Y+ + 5.764015756615E-12)*Y-1.380635298784E-10)*Y- + 1.476849808675E-09)*Y+1.84347052385605E-08 )*Y+ + 3.34382940759405E-07 )*Y-1.39428366421645E-06 )*Y- + 7.50249313713996E-05 )*Y-6.26495899187507E-04 )*Y+ + 4.69716410901162E-02 )*Y-6.66871297428209E-01 )*Y+ + 4.11207530217806E+00; + WW1 = ((((((((((-1.65995045235997E-15*Y+6.91838935879598E-14)*Y- + 9.131223418888E-13)*Y+1.403341829454E-11)*Y- + 3.672235069444E-10)*Y+6.366962546990E-09)*Y- + 1.039220021671E-07)*Y+1.959098751715E-06)*Y- + 3.33474893152939E-05 )*Y+5.72164211151013E-04 )*Y- + 1.05583210553392E-02 )*Y+2.26696066029591E-01; + WW2 = ((((((((((((-3.57248951192047E-16*Y+6.25708409149331E-15)*Y- + 9.657033089714E-14)*Y+1.507864898748E-12)*Y- + 2.332522256110E-11)*Y+3.428545616603E-10)*Y- + 4.698730937661E-09)*Y+6.219977635130E-08)*Y- + 7.83008889613661E-07 )*Y+9.08621687041567E-06 )*Y- + 9.86368311253873E-05 )*Y+9.69632496710088E-04 )*Y- + 8.14594214284187E-03 )*Y+8.50218447733457E-02; + WW3 = ((((((((((((( 1.64742458534277E-16*Y-2.68512265928410E-15)* + Y+3.788890667676E-14)*Y-5.508918529823E-13)*Y+ + 7.555896810069E-12)*Y-9.69039768312637E-11 )*Y+ + 1.16034263529672E-09 )*Y-1.28771698573873E-08 )*Y+ + 1.31949431805798E-07 )*Y-1.23673915616005E-06 )*Y+ + 1.04189803544936E-05 )*Y-7.79566003744742E-05 )*Y+ + 5.03162624754434E-04 )*Y-2.55138844587555E-03 )*Y+ + 1.13250730954014E-02; + WW4 = ((((((((((((((-1.55714130075679E-17*Y+2.57193722698891E-16)* + Y-3.626606654097E-15)*Y+5.234734676175E-14)*Y- + 7.067105402134E-13)*Y+8.793512664890E-12)*Y- + 1.006088923498E-10)*Y+1.050565098393E-09)*Y- + 9.91517881772662E-09 )*Y+8.35835975882941E-08 )*Y- + 6.19785782240693E-07 )*Y+3.95841149373135E-06 )*Y- + 2.11366761402403E-05 )*Y+9.00474771229507E-05 )*Y- + 2.78777909813289E-04 )*Y+5.26543779837487E-04; + } else if (X <= 15) { + Y = X-12.5E+00; + RT1 = ((((((((((( 4.94869622744119E-17*Y+8.03568805739160E-16)*Y- + 5.599125915431E-15)*Y-1.378685560217E-13)*Y+ + 7.006511663249E-13)*Y+1.30391406991118E-11 )*Y+ + 8.06987313467541E-11 )*Y-5.20644072732933E-09 )*Y+ + 7.72794187755457E-08 )*Y-1.61512612564194E-06 )*Y+ + 4.15083811185831E-05 )*Y-7.87855975560199E-04 )*Y+ + 1.14189319050009E-02; + RT2 = ((((((((((( 4.89224285522336E-16*Y+1.06390248099712E-14)*Y- + 5.446260182933E-14)*Y-1.613630106295E-12)*Y+ + 3.910179118937E-12)*Y+1.90712434258806E-10 )*Y+ + 8.78470199094761E-10 )*Y-5.97332993206797E-08 )*Y+ + 9.25750831481589E-07 )*Y-2.02362185197088E-05 )*Y+ + 4.92341968336776E-04 )*Y-8.68438439874703E-03 )*Y+ + 1.15825965127958E-01; + RT3 = (((((((((( 6.12419396208408E-14*Y+1.12328861406073E-13)*Y- + 9.051094103059E-12)*Y-4.781797525341E-11)*Y+ + 1.660828868694E-09)*Y+4.499058798868E-10)*Y- + 2.519549641933E-07)*Y+4.977444040180E-06)*Y- + 1.25858350034589E-04 )*Y+2.70279176970044E-03 )*Y- + 3.99327850801083E-02 )*Y+4.33467200855434E-01; + RT4 = ((((((((((( 4.63414725924048E-14*Y-4.72757262693062E-14)*Y- + 1.001926833832E-11)*Y+6.074107718414E-11)*Y+ + 1.576976911942E-09)*Y-2.01186401974027E-08 )*Y- + 1.84530195217118E-07 )*Y+5.02333087806827E-06 )*Y+ + 9.66961790843006E-06 )*Y-1.58522208889528E-03 )*Y+ + 2.80539673938339E-02 )*Y-2.78953904330072E-01 )*Y+ + 1.82835655238235E+00; + WW4 = ((((((((((((( 2.90401781000996E-18*Y-4.63389683098251E-17)* + Y+6.274018198326E-16)*Y-8.936002188168E-15)*Y+ + 1.194719074934E-13)*Y-1.45501321259466E-12 )*Y+ + 1.64090830181013E-11 )*Y-1.71987745310181E-10 )*Y+ + 1.63738403295718E-09 )*Y-1.39237504892842E-08 )*Y+ + 1.06527318142151E-07 )*Y-7.27634957230524E-07 )*Y+ + 4.12159381310339E-06 )*Y-1.74648169719173E-05 )*Y+ + 8.50290130067818E-05; + WW3 = ((((((((((((-4.19569145459480E-17*Y+5.94344180261644E-16)*Y- + 1.148797566469E-14)*Y+1.881303962576E-13)*Y- + 2.413554618391E-12)*Y+3.372127423047E-11)*Y- + 4.933988617784E-10)*Y+6.116545396281E-09)*Y- + 6.69965691739299E-08 )*Y+7.52380085447161E-07 )*Y- + 8.08708393262321E-06 )*Y+6.88603417296672E-05 )*Y- + 4.67067112993427E-04 )*Y+5.42313365864597E-03; + WW2 = ((((((((((-6.22272689880615E-15*Y+1.04126809657554E-13)*Y- + 6.842418230913E-13)*Y+1.576841731919E-11)*Y- + 4.203948834175E-10)*Y+6.287255934781E-09)*Y- + 8.307159819228E-08)*Y+1.356478091922E-06)*Y- + 2.08065576105639E-05 )*Y+2.52396730332340E-04 )*Y- + 2.94484050194539E-03 )*Y+6.01396183129168E-02; + WW1 = (((-1.8784686463512E-01/X+2.2991849164985E-01)/X - + 4.9893752514047E-01)/X-2.1916512131607E-05)*exp(-X) + + sqrt(PIE4/X)-WW4-WW3-WW2; + } else if (X <= 20) { + WW1 = sqrt(PIE4/X); + Y = X-17.5E+00; + RT1 = ((((((((((( 4.36701759531398E-17*Y-1.12860600219889E-16)*Y- + 6.149849164164E-15)*Y+5.820231579541E-14)*Y+ + 4.396602872143E-13)*Y-1.24330365320172E-11 )*Y+ + 6.71083474044549E-11 )*Y+2.43865205376067E-10 )*Y+ + 1.67559587099969E-08 )*Y-9.32738632357572E-07 )*Y+ + 2.39030487004977E-05 )*Y-4.68648206591515E-04 )*Y+ + 8.34977776583956E-03; + RT2 = ((((((((((( 4.98913142288158E-16*Y-2.60732537093612E-16)*Y- + 7.775156445127E-14)*Y+5.766105220086E-13)*Y+ + 6.432696729600E-12)*Y-1.39571683725792E-10 )*Y+ + 5.95451479522191E-10 )*Y+2.42471442836205E-09 )*Y+ + 2.47485710143120E-07 )*Y-1.14710398652091E-05 )*Y+ + 2.71252453754519E-04 )*Y-4.96812745851408E-03 )*Y+ + 8.26020602026780E-02; + RT3 = ((((((((((( 1.91498302509009E-15*Y+1.48840394311115E-14)*Y- + 4.316925145767E-13)*Y+1.186495793471E-12)*Y+ + 4.615806713055E-11)*Y-5.54336148667141E-10 )*Y+ + 3.48789978951367E-10 )*Y-2.79188977451042E-09 )*Y+ + 2.09563208958551E-06 )*Y-6.76512715080324E-05 )*Y+ + 1.32129867629062E-03 )*Y-2.05062147771513E-02 )*Y+ + 2.88068671894324E-01; + RT4 = (((((((((((-5.43697691672942E-15*Y-1.12483395714468E-13)*Y+ + 2.826607936174E-12)*Y-1.266734493280E-11)*Y- + 4.258722866437E-10)*Y+9.45486578503261E-09 )*Y- + 5.86635622821309E-08 )*Y-1.28835028104639E-06 )*Y+ + 4.41413815691885E-05 )*Y-7.61738385590776E-04 )*Y+ + 9.66090902985550E-03 )*Y-1.01410568057649E-01 )*Y+ + 9.54714798156712E-01; + WW4 = ((((((((((((-7.56882223582704E-19*Y+7.53541779268175E-18)*Y- + 1.157318032236E-16)*Y+2.411195002314E-15)*Y- + 3.601794386996E-14)*Y+4.082150659615E-13)*Y- + 4.289542980767E-12)*Y+5.086829642731E-11)*Y- + 6.35435561050807E-10 )*Y+6.82309323251123E-09 )*Y- + 5.63374555753167E-08 )*Y+3.57005361100431E-07 )*Y- + 2.40050045173721E-06 )*Y+4.94171300536397E-05; + WW3 = (((((((((((-5.54451040921657E-17*Y+2.68748367250999E-16)*Y+ + 1.349020069254E-14)*Y-2.507452792892E-13)*Y+ + 1.944339743818E-12)*Y-1.29816917658823E-11 )*Y+ + 3.49977768819641E-10 )*Y-8.67270669346398E-09 )*Y+ + 1.31381116840118E-07 )*Y-1.36790720600822E-06 )*Y+ + 1.19210697673160E-05 )*Y-1.42181943986587E-04 )*Y+ + 4.12615396191829E-03; + WW2 = (((((((((((-1.86506057729700E-16*Y+1.16661114435809E-15)*Y+ + 2.563712856363E-14)*Y-4.498350984631E-13)*Y+ + 1.765194089338E-12)*Y+9.04483676345625E-12 )*Y+ + 4.98930345609785E-10 )*Y-2.11964170928181E-08 )*Y+ + 3.98295476005614E-07 )*Y-5.49390160829409E-06 )*Y+ + 7.74065155353262E-05 )*Y-1.48201933009105E-03 )*Y+ + 4.97836392625268E-02; + WW1 = (( 1.9623264149430E-01/X-4.9695241464490E-01)/X - + 6.0156581186481E-05)*exp(-X)+WW1-WW2-WW3-WW4; + } else if (X <= 35) { + WW1 = sqrt(PIE4/X); + E = exp(-X); + RT1 = ((((((-4.45711399441838E-05*X+1.27267770241379E-03)*X - + 2.36954961381262E-01)*X+1.54330657903756E+01)*X - + 5.22799159267808E+02)*X+1.05951216669313E+04)*X + + (-2.51177235556236E+06/X+8.72975373557709E+05)/X - + 1.29194382386499E+05)*E + R14/(X-R14); + RT2 = (((((-7.85617372254488E-02*X+6.35653573484868E+00)*X - + 3.38296938763990E+02)*X+1.25120495802096E+04)*X - + 3.16847570511637E+05)*X + + ((-1.02427466127427E+09/X + + 3.70104713293016E+08)/X-5.87119005093822E+07)/X + + 5.38614211391604E+06)*E + R24/(X-R24); + RT3 = (((((-2.37900485051067E-01*X+1.84122184400896E+01)*X - + 1.00200731304146E+03)*X+3.75151841595736E+04)*X - + 9.50626663390130E+05)*X + + ((-2.88139014651985E+09/X + + 1.06625915044526E+09)/X-1.72465289687396E+08)/X + + 1.60419390230055E+07)*E + R34/(X-R34); + RT4 = ((((((-6.00691586407385E-04*X-3.64479545338439E-01)*X + + 1.57496131755179E+01)*X-6.54944248734901E+02)*X + + 1.70830039597097E+04)*X-2.90517939780207E+05)*X + + (3.49059698304732E+07/X-1.64944522586065E+07)/X + + 2.96817940164703E+06)*E + R44/(X-R44); + if (X <= 25) + WW4 = ((((((( 2.33766206773151E-07*X- + 3.81542906607063E-05)*X +3.51416601267000E-03)*X- + 1.66538571864728E-01)*X +4.80006136831847E+00)*X- + 8.73165934223603E+01)*X +9.77683627474638E+02)*X + + 1.66000945117640E+04/X -6.14479071209961E+03)*E + W44*WW1; + else + WW4 = (((((( 5.74245945342286E-06*X- + 7.58735928102351E-05)*X +2.35072857922892E-04)*X- + 3.78812134013125E-03)*X +3.09871652785805E-01)*X- + 7.11108633061306E+00)*X +5.55297573149528E+01)*E + W44*WW1; + WW3 = (((((( 2.36392855180768E-04*X-9.16785337967013E-03)*X + + 4.62186525041313E-01)*X-1.96943786006540E+01)*X + + 4.99169195295559E+02)*X-6.21419845845090E+03)*X + + ((+5.21445053212414E+07/X-1.34113464389309E+07)/X + + 1.13673298305631E+06)/X-2.81501182042707E+03)*E + W34*WW1; + WW2 = (((((( 7.29841848989391E-04*X-3.53899555749875E-02)*X + + 2.07797425718513E+00)*X-1.00464709786287E+02)*X + + 3.15206108877819E+03)*X-6.27054715090012E+04)*X + + (+1.54721246264919E+07/X-5.26074391316381E+06)/X + + 7.67135400969617E+05)*E + W24*WW1; + WW1 = (( 1.9623264149430E-01/X-4.9695241464490E-01)/X - + 6.0156581186481E-05)*E + WW1-WW2-WW3-WW4; + } else if (X <= 53) { + WW1 = sqrt(PIE4/X); + E = exp(-X)*pow(X,4); + RT4 = ((-2.19135070169653E-03*X-1.19108256987623E-01)*X - + 7.50238795695573E-01)*E + R44/(X-R44); + RT3 = ((-9.65842534508637E-04*X-4.49822013469279E-02)*X + + 6.08784033347757E-01)*E + R34/(X-R34); + RT2 = ((-3.62569791162153E-04*X-9.09231717268466E-03)*X + + 1.84336760556262E-01)*E + R24/(X-R24); + RT1 = ((-4.07557525914600E-05*X-6.88846864931685E-04)*X + + 1.74725309199384E-02)*E + R14/(X-R14); + WW4 = (( 5.76631982000990E-06*X-7.89187283804890E-05)*X + + 3.28297971853126E-04)*E + W44*WW1; + WW3 = (( 2.08294969857230E-04*X-3.77489954837361E-03)*X + + 2.09857151617436E-02)*E + W34*WW1; + WW2 = (( 6.16374517326469E-04*X-1.26711744680092E-02)*X + + 8.14504890732155E-02)*E + W24*WW1; + WW1 = WW1-WW2-WW3-WW4; + } else { + WW1 = sqrt(PIE4/X); + RT1 = R14/(X-R14); + RT2 = R24/(X-R24); + RT3 = R34/(X-R34); + RT4 = R44/(X-R44); + WW4 = W44*WW1; + WW3 = W34*WW1; + WW2 = W24*WW1; + WW1 = WW1-WW2-WW3-WW4; + } + roots[0] = RT1; + roots[1] = RT2; + roots[2] = RT3; + roots[3] = RT4; + weights[0] = WW1; + weights[1] = WW2; + weights[2] = WW3; + weights[3] = WW4; + return 0; +} + +static int rys_root5(double X, double *roots, double *weights) +{ + double R15,R25,W25,R35,W35,R45,W45,R55,W55; + double RT1, RT2, RT3, RT4, RT5, WW1, WW2, WW3, WW4, WW5; + double Y, E, XXX; + + R15 = 1.17581320211778E-01; + R25 = 1.07456201243690E+00; + W25 = 2.70967405960535E-01; + R35 = 3.08593744371754E+00; + W35 = 3.82231610015404E-02; + R45 = 6.41472973366203E+00; + W45 = 1.51614186862443E-03; + R55 = 1.18071894899717E+01; + W55 = 8.62130526143657E-06; + + if (X < 3.e-7){ + RT1 = 2.26659266316985E-02 -2.15865967920897E-03 *X; + RT2 = 2.31271692140903E-01 -2.20258754389745E-02 *X; + RT3 = 8.57346024118836E-01 -8.16520023025515E-02 *X; + RT4 = 2.97353038120346E+00 -2.83193369647137E-01 *X; + RT5 = 1.84151859759051E+01 -1.75382723579439E+00 *X; + WW1 = 2.95524224714752E-01 -1.96867576909777E-02 *X; + WW2 = 2.69266719309995E-01 -5.61737590184721E-02 *X; + WW3 = 2.19086362515981E-01 -9.71152726793658E-02 *X; + WW4 = 1.49451349150580E-01 -1.02979262193565E-01 *X; + WW5 = 6.66713443086877E-02 -5.73782817488315E-02 *X; + } else if (X < 1.0){ + RT1 = ((((((-4.46679165328413E-11*X+1.21879111988031E-09)*X- + 2.62975022612104E-08 )*X+5.15106194905897E-07 )*X- + 9.27933625824749E-06 )*X+1.51794097682482E-04 )*X- + 2.15865967920301E-03 )*X+2.26659266316985E-02; + RT2 = (((((( 1.93117331714174E-10*X-4.57267589660699E-09)*X+ + 2.48339908218932E-08 )*X+1.50716729438474E-06 )*X- + 6.07268757707381E-05 )*X+1.37506939145643E-03 )*X- + 2.20258754419939E-02 )*X+2.31271692140905E-01; + RT3 = ((((( 4.84989776180094E-09*X+1.31538893944284E-07)*X- + 2.766753852879E-06)*X-7.651163510626E-05)*X+ + 4.033058545972E-03)*X-8.16520022916145E-02 )*X+ + 8.57346024118779E-01; + RT4 = ((((-2.48581772214623E-07*X-4.34482635782585E-06)*X- + 7.46018257987630E-07 )*X+1.01210776517279E-02 )*X- + 2.83193369640005E-01 )*X+2.97353038120345E+00; + RT5 = (((((-8.92432153868554E-09*X+1.77288899268988E-08)*X+ + 3.040754680666E-06)*X+1.058229325071E-04)*X+ + 4.596379534985E-02)*X-1.75382723579114E+00 )*X+ + 1.84151859759049E+01; + WW1 = ((((((-2.03822632771791E-09*X+3.89110229133810E-08)*X- + 5.84914787904823E-07 )*X+8.30316168666696E-06 )*X- + 1.13218402310546E-04 )*X+1.49128888586790E-03 )*X- + 1.96867576904816E-02 )*X+2.95524224714749E-01; + WW2 = ((((((( 8.62848118397570E-09*X-1.38975551148989E-07)*X+ + 1.602894068228E-06)*X-1.646364300836E-05)*X+ + 1.538445806778E-04)*X-1.28848868034502E-03 )*X+ + 9.38866933338584E-03 )*X-5.61737590178812E-02 )*X+ + 2.69266719309991E-01; + WW3 = ((((((((-9.41953204205665E-09*X+1.47452251067755E-07)*X- + 1.57456991199322E-06 )*X+1.45098401798393E-05 )*X- + 1.18858834181513E-04 )*X+8.53697675984210E-04 )*X- + 5.22877807397165E-03 )*X+2.60854524809786E-02 )*X- + 9.71152726809059E-02 )*X+2.19086362515979E-01; + WW4 = ((((((((-3.84961617022042E-08*X+5.66595396544470E-07)*X- + 5.52351805403748E-06 )*X+4.53160377546073E-05 )*X- + 3.22542784865557E-04 )*X+1.95682017370967E-03 )*X- + 9.77232537679229E-03 )*X+3.79455945268632E-02 )*X- + 1.02979262192227E-01 )*X+1.49451349150573E-01; + WW5 = ((((((((( 4.09594812521430E-09*X-6.47097874264417E-08)*X+ + 6.743541482689E-07)*X-5.917993920224E-06)*X+ + 4.531969237381E-05)*X-2.99102856679638E-04 )*X+ + 1.65695765202643E-03 )*X-7.40671222520653E-03 )*X+ + 2.50889946832192E-02 )*X-5.73782817487958E-02 )*X+ + 6.66713443086877E-02; + } else if (X < 5.0) { + Y = X-3.0E+00; + RT1 = ((((((((-2.58163897135138E-14*Y+8.14127461488273E-13)*Y- + 2.11414838976129E-11 )*Y+5.09822003260014E-10 )*Y- + 1.16002134438663E-08 )*Y+2.46810694414540E-07 )*Y- + 4.92556826124502E-06 )*Y+9.02580687971053E-05 )*Y- + 1.45190025120726E-03 )*Y+1.73416786387475E-02; + RT2 = ((((((((( 1.04525287289788E-14*Y+5.44611782010773E-14)*Y- + 4.831059411392E-12)*Y+1.136643908832E-10)*Y- + 1.104373076913E-09)*Y-2.35346740649916E-08 )*Y+ + 1.43772622028764E-06 )*Y-4.23405023015273E-05 )*Y+ + 9.12034574793379E-04 )*Y-1.52479441718739E-02 )*Y+ + 1.76055265928744E-01; + RT3 = (((((((((-6.89693150857911E-14*Y+5.92064260918861E-13)*Y+ + 1.847170956043E-11)*Y-3.390752744265E-10)*Y- + 2.995532064116E-09)*Y+1.57456141058535E-07 )*Y- + 3.95859409711346E-07 )*Y-9.58924580919747E-05 )*Y+ + 3.23551502557785E-03 )*Y-5.97587007636479E-02 )*Y+ + 6.46432853383057E-01; + RT4 = ((((((((-3.61293809667763E-12*Y-2.70803518291085E-11)*Y+ + 8.83758848468769E-10 )*Y+1.59166632851267E-08 )*Y- + 1.32581997983422E-07 )*Y-7.60223407443995E-06 )*Y- + 7.41019244900952E-05 )*Y+9.81432631743423E-03 )*Y- + 2.23055570487771E-01 )*Y+2.21460798080643E+00; + RT5 = ((((((((( 7.12332088345321E-13*Y+3.16578501501894E-12)*Y- + 8.776668218053E-11)*Y-2.342817613343E-09)*Y- + 3.496962018025E-08)*Y-3.03172870136802E-07 )*Y+ + 1.50511293969805E-06 )*Y+1.37704919387696E-04 )*Y+ + 4.70723869619745E-02 )*Y-1.47486623003693E+00 )*Y+ + 1.35704792175847E+01; + WW1 = ((((((((( 1.04348658616398E-13*Y-1.94147461891055E-12)*Y+ + 3.485512360993E-11)*Y-6.277497362235E-10)*Y+ + 1.100758247388E-08)*Y-1.88329804969573E-07 )*Y+ + 3.12338120839468E-06 )*Y-5.04404167403568E-05 )*Y+ + 8.00338056610995E-04 )*Y-1.30892406559521E-02 )*Y+ + 2.47383140241103E-01; + WW2 = ((((((((((( 3.23496149760478E-14*Y-5.24314473469311E-13)*Y+ + 7.743219385056E-12)*Y-1.146022750992E-10)*Y+ + 1.615238462197E-09)*Y-2.15479017572233E-08 )*Y+ + 2.70933462557631E-07 )*Y-3.18750295288531E-06 )*Y+ + 3.47425221210099E-05 )*Y-3.45558237388223E-04 )*Y+ + 3.05779768191621E-03 )*Y-2.29118251223003E-02 )*Y+ + 1.59834227924213E-01; + WW3 = ((((((((((((-3.42790561802876E-14*Y+5.26475736681542E-13)*Y- + 7.184330797139E-12)*Y+9.763932908544E-11)*Y- + 1.244014559219E-09)*Y+1.472744068942E-08)*Y- + 1.611749975234E-07)*Y+1.616487851917E-06)*Y- + 1.46852359124154E-05 )*Y+1.18900349101069E-04 )*Y- + 8.37562373221756E-04 )*Y+4.93752683045845E-03 )*Y- + 2.25514728915673E-02 )*Y+6.95211812453929E-02; + WW4 = ((((((((((((( 1.04072340345039E-14*Y-1.60808044529211E-13)* + Y+2.183534866798E-12)*Y-2.939403008391E-11)*Y+ + 3.679254029085E-10)*Y-4.23775673047899E-09 )*Y+ + 4.46559231067006E-08 )*Y-4.26488836563267E-07 )*Y+ + 3.64721335274973E-06 )*Y-2.74868382777722E-05 )*Y+ + 1.78586118867488E-04 )*Y-9.68428981886534E-04 )*Y+ + 4.16002324339929E-03 )*Y-1.28290192663141E-02 )*Y+ + 2.22353727685016E-02; + WW5 = ((((((((((((((-8.16770412525963E-16*Y+1.31376515047977E-14)* + Y-1.856950818865E-13)*Y+2.596836515749E-12)*Y- + 3.372639523006E-11)*Y+4.025371849467E-10)*Y- + 4.389453269417E-09)*Y+4.332753856271E-08)*Y- + 3.82673275931962E-07 )*Y+2.98006900751543E-06 )*Y- + 2.00718990300052E-05 )*Y+1.13876001386361E-04 )*Y- + 5.23627942443563E-04 )*Y+1.83524565118203E-03 )*Y- + 4.37785737450783E-03 )*Y+5.36963805223095E-03; + } else if (X < 10.0) { + Y = X-7.5E+00; + RT1 = ((((((((-1.13825201010775E-14*Y+1.89737681670375E-13)*Y- + 4.81561201185876E-12 )*Y+1.56666512163407E-10 )*Y- + 3.73782213255083E-09 )*Y+9.15858355075147E-08 )*Y- + 2.13775073585629E-06 )*Y+4.56547356365536E-05 )*Y- + 8.68003909323740E-04 )*Y+1.22703754069176E-02; + RT2 = (((((((((-3.67160504428358E-15*Y+1.27876280158297E-14)*Y- + 1.296476623788E-12)*Y+1.477175434354E-11)*Y+ + 5.464102147892E-10)*Y-2.42538340602723E-08 )*Y+ + 8.20460740637617E-07 )*Y-2.20379304598661E-05 )*Y+ + 4.90295372978785E-04 )*Y-9.14294111576119E-03 )*Y+ + 1.22590403403690E-01; + RT3 = ((((((((( 1.39017367502123E-14*Y-6.96391385426890E-13)*Y+ + 1.176946020731E-12)*Y+1.725627235645E-10)*Y- + 3.686383856300E-09)*Y+2.87495324207095E-08 )*Y+ + 1.71307311000282E-06 )*Y-7.94273603184629E-05 )*Y+ + 2.00938064965897E-03 )*Y-3.63329491677178E-02 )*Y+ + 4.34393683888443E-01; + RT4 = ((((((((((-1.27815158195209E-14*Y+1.99910415869821E-14)*Y+ + 3.753542914426E-12)*Y-2.708018219579E-11)*Y- + 1.190574776587E-09)*Y+1.106696436509E-08)*Y+ + 3.954955671326E-07)*Y-4.398596059588E-06)*Y- + 2.01087998907735E-04 )*Y+7.89092425542937E-03 )*Y- + 1.42056749162695E-01 )*Y+1.39964149420683E+00; + RT5 = ((((((((((-1.19442341030461E-13*Y-2.34074833275956E-12)*Y+ + 6.861649627426E-12)*Y+6.082671496226E-10)*Y+ + 5.381160105420E-09)*Y-6.253297138700E-08)*Y- + 2.135966835050E-06)*Y-2.373394341886E-05)*Y+ + 2.88711171412814E-06 )*Y+4.85221195290753E-02 )*Y- + 1.04346091985269E+00 )*Y+7.89901551676692E+00; + WW1 = ((((((((( 7.95526040108997E-15*Y-2.48593096128045E-13)*Y+ + 4.761246208720E-12)*Y-9.535763686605E-11)*Y+ + 2.225273630974E-09)*Y-4.49796778054865E-08 )*Y+ + 9.17812870287386E-07 )*Y-1.86764236490502E-05 )*Y+ + 3.76807779068053E-04 )*Y-8.10456360143408E-03 )*Y+ + 2.01097936411496E-01; + WW2 = ((((((((((( 1.25678686624734E-15*Y-2.34266248891173E-14)*Y+ + 3.973252415832E-13)*Y-6.830539401049E-12)*Y+ + 1.140771033372E-10)*Y-1.82546185762009E-09 )*Y+ + 2.77209637550134E-08 )*Y-4.01726946190383E-07 )*Y+ + 5.48227244014763E-06 )*Y-6.95676245982121E-05 )*Y+ + 8.05193921815776E-04 )*Y-8.15528438784469E-03 )*Y+ + 9.71769901268114E-02; + WW3 = ((((((((((((-8.20929494859896E-16*Y+1.37356038393016E-14)*Y- + 2.022863065220E-13)*Y+3.058055403795E-12)*Y- + 4.387890955243E-11)*Y+5.923946274445E-10)*Y- + 7.503659964159E-09)*Y+8.851599803902E-08)*Y- + 9.65561998415038E-07 )*Y+9.60884622778092E-06 )*Y- + 8.56551787594404E-05 )*Y+6.66057194311179E-04 )*Y- + 4.17753183902198E-03 )*Y+2.25443826852447E-02; + WW4 = ((((((((((((((-1.08764612488790E-17*Y+1.85299909689937E-16)* + Y-2.730195628655E-15)*Y+4.127368817265E-14)*Y- + 5.881379088074E-13)*Y+7.805245193391E-12)*Y- + 9.632707991704E-11)*Y+1.099047050624E-09)*Y- + 1.15042731790748E-08 )*Y+1.09415155268932E-07 )*Y- + 9.33687124875935E-07 )*Y+7.02338477986218E-06 )*Y- + 4.53759748787756E-05 )*Y+2.41722511389146E-04 )*Y- + 9.75935943447037E-04 )*Y+2.57520532789644E-03; + WW5 = ((((((((((((((( 7.28996979748849E-19*Y-1.26518146195173E-17) + *Y+1.886145834486E-16)*Y-2.876728287383E-15)*Y+ + 4.114588668138E-14)*Y-5.44436631413933E-13 )*Y+ + 6.64976446790959E-12 )*Y-7.44560069974940E-11 )*Y+ + 7.57553198166848E-10 )*Y-6.92956101109829E-09 )*Y+ + 5.62222859033624E-08 )*Y-3.97500114084351E-07 )*Y+ + 2.39039126138140E-06 )*Y-1.18023950002105E-05 )*Y+ + 4.52254031046244E-05 )*Y-1.21113782150370E-04 )*Y+ + 1.75013126731224E-04; + } else if (X < 15.0) { + Y = X-12.5E+00; + RT1 = ((((((((((-4.16387977337393E-17*Y+7.20872997373860E-16)*Y+ + 1.395993802064E-14)*Y+3.660484641252E-14)*Y- + 4.154857548139E-12)*Y+2.301379846544E-11)*Y- + 1.033307012866E-09)*Y+3.997777641049E-08)*Y- + 9.35118186333939E-07 )*Y+2.38589932752937E-05 )*Y- + 5.35185183652937E-04 )*Y+8.85218988709735E-03; + RT2 = ((((((((((-4.56279214732217E-16*Y+6.24941647247927E-15)*Y+ + 1.737896339191E-13)*Y+8.964205979517E-14)*Y- + 3.538906780633E-11)*Y+9.561341254948E-11)*Y- + 9.772831891310E-09)*Y+4.240340194620E-07)*Y- + 1.02384302866534E-05 )*Y+2.57987709704822E-04 )*Y- + 5.54735977651677E-03 )*Y+8.68245143991948E-02; + RT3 = ((((((((((-2.52879337929239E-15*Y+2.13925810087833E-14)*Y+ + 7.884307667104E-13)*Y-9.023398159510E-13)*Y- + 5.814101544957E-11)*Y-1.333480437968E-09)*Y- + 2.217064940373E-08)*Y+1.643290788086E-06)*Y- + 4.39602147345028E-05 )*Y+1.08648982748911E-03 )*Y- + 2.13014521653498E-02 )*Y+2.94150684465425E-01; + RT4 = ((((((((((-6.42391438038888E-15*Y+5.37848223438815E-15)*Y+ + 8.960828117859E-13)*Y+5.214153461337E-11)*Y- + 1.106601744067E-10)*Y-2.007890743962E-08)*Y+ + 1.543764346501E-07)*Y+4.520749076914E-06)*Y- + 1.88893338587047E-04 )*Y+4.73264487389288E-03 )*Y- + 7.91197893350253E-02 )*Y+8.60057928514554E-01; + RT5 = (((((((((((-2.24366166957225E-14*Y+4.87224967526081E-14)*Y+ + 5.587369053655E-12)*Y-3.045253104617E-12)*Y- + 1.223983883080E-09)*Y-2.05603889396319E-09 )*Y+ + 2.58604071603561E-07 )*Y+1.34240904266268E-06 )*Y- + 5.72877569731162E-05 )*Y-9.56275105032191E-04 )*Y+ + 4.23367010370921E-02 )*Y-5.76800927133412E-01 )*Y+ + 3.87328263873381E+00; + WW1 = ((((((((( 8.98007931950169E-15*Y+7.25673623859497E-14)*Y+ + 5.851494250405E-14)*Y-4.234204823846E-11)*Y+ + 3.911507312679E-10)*Y-9.65094802088511E-09 )*Y+ + 3.42197444235714E-07 )*Y-7.51821178144509E-06 )*Y+ + 1.94218051498662E-04 )*Y-5.38533819142287E-03 )*Y+ + 1.68122596736809E-01; + WW2 = ((((((((((-1.05490525395105E-15*Y+1.96855386549388E-14)*Y- + 5.500330153548E-13)*Y+1.003849567976E-11)*Y- + 1.720997242621E-10)*Y+3.533277061402E-09)*Y- + 6.389171736029E-08)*Y+1.046236652393E-06)*Y- + 1.73148206795827E-05 )*Y+2.57820531617185E-04 )*Y- + 3.46188265338350E-03 )*Y+7.03302497508176E-02; + WW3 = ((((((((((( 3.60020423754545E-16*Y-6.24245825017148E-15)*Y+ + 9.945311467434E-14)*Y-1.749051512721E-12)*Y+ + 2.768503957853E-11)*Y-4.08688551136506E-10 )*Y+ + 6.04189063303610E-09 )*Y-8.23540111024147E-08 )*Y+ + 1.01503783870262E-06 )*Y-1.20490761741576E-05 )*Y+ + 1.26928442448148E-04 )*Y-1.05539461930597E-03 )*Y+ + 1.15543698537013E-02; + WW4 = ((((((((((((( 2.51163533058925E-18*Y-4.31723745510697E-17)* + Y+6.557620865832E-16)*Y-1.016528519495E-14)*Y+ + 1.491302084832E-13)*Y-2.06638666222265E-12 )*Y+ + 2.67958697789258E-11 )*Y-3.23322654638336E-10 )*Y+ + 3.63722952167779E-09 )*Y-3.75484943783021E-08 )*Y+ + 3.49164261987184E-07 )*Y-2.92658670674908E-06 )*Y+ + 2.12937256719543E-05 )*Y-1.19434130620929E-04 )*Y+ + 6.45524336158384E-04; + WW5 = ((((((((((((((-1.29043630202811E-19*Y+2.16234952241296E-18)* + Y-3.107631557965E-17)*Y+4.570804313173E-16)*Y- + 6.301348858104E-15)*Y+8.031304476153E-14)*Y- + 9.446196472547E-13)*Y+1.018245804339E-11)*Y- + 9.96995451348129E-11 )*Y+8.77489010276305E-10 )*Y- + 6.84655877575364E-09 )*Y+4.64460857084983E-08 )*Y- + 2.66924538268397E-07 )*Y+1.24621276265907E-06 )*Y- + 4.30868944351523E-06 )*Y+9.94307982432868E-06; + } else if (X < 20.0){ + Y = X-17.5E+00; + RT1 = (((((((((( 1.91875764545740E-16*Y+7.8357401095707E-16)*Y- + 3.260875931644E-14)*Y-1.186752035569E-13)*Y+ + 4.275180095653E-12)*Y+3.357056136731E-11)*Y- + 1.123776903884E-09)*Y+1.231203269887E-08)*Y- + 3.99851421361031E-07 )*Y+1.45418822817771E-05 )*Y- + 3.49912254976317E-04 )*Y+6.67768703938812E-03; + RT2 = (((((((((( 2.02778478673555E-15*Y+1.01640716785099E-14)*Y- + 3.385363492036E-13)*Y-1.615655871159E-12)*Y+ + 4.527419140333E-11)*Y+3.853670706486E-10)*Y- + 1.184607130107E-08)*Y+1.347873288827E-07)*Y- + 4.47788241748377E-06 )*Y+1.54942754358273E-04 )*Y- + 3.55524254280266E-03 )*Y+6.44912219301603E-02; + RT3 = (((((((((( 7.79850771456444E-15*Y+6.00464406395001E-14)*Y- + 1.249779730869E-12)*Y-1.020720636353E-11)*Y+ + 1.814709816693E-10)*Y+1.766397336977E-09)*Y- + 4.603559449010E-08)*Y+5.863956443581E-07)*Y- + 2.03797212506691E-05 )*Y+6.31405161185185E-04 )*Y- + 1.30102750145071E-02 )*Y+2.10244289044705E-01; + RT4 = (((((((((((-2.92397030777912E-15*Y+1.94152129078465E-14)*Y+ + 4.859447665850E-13)*Y-3.217227223463E-12)*Y- + 7.484522135512E-11)*Y+7.19101516047753E-10 )*Y+ + 6.88409355245582E-09 )*Y-1.44374545515769E-07 )*Y+ + 2.74941013315834E-06 )*Y-1.02790452049013E-04 )*Y+ + 2.59924221372643E-03 )*Y-4.35712368303551E-02 )*Y+ + 5.62170709585029E-01; + RT5 = ((((((((((( 1.17976126840060E-14*Y+1.24156229350669E-13)*Y- + 3.892741622280E-12)*Y-7.755793199043E-12)*Y+ + 9.492190032313E-10)*Y-4.98680128123353E-09 )*Y- + 1.81502268782664E-07 )*Y+2.69463269394888E-06 )*Y+ + 2.50032154421640E-05 )*Y-1.33684303917681E-03 )*Y+ + 2.29121951862538E-02 )*Y-2.45653725061323E-01 )*Y+ + 1.89999883453047E+00; + WW1 = (((((((((( 1.74841995087592E-15*Y-6.95671892641256E-16)*Y- + 3.000659497257E-13)*Y+2.021279817961E-13)*Y+ + 3.853596935400E-11)*Y+1.461418533652E-10)*Y- + 1.014517563435E-08)*Y+1.132736008979E-07)*Y- + 2.86605475073259E-06 )*Y+1.21958354908768E-04 )*Y- + 3.86293751153466E-03 )*Y+1.45298342081522E-01; + WW2 = ((((((((((-1.11199320525573E-15*Y+1.85007587796671E-15)*Y+ + 1.220613939709E-13)*Y+1.275068098526E-12)*Y- + 5.341838883262E-11)*Y+6.161037256669E-10)*Y- + 1.009147879750E-08)*Y+2.907862965346E-07)*Y- + 6.12300038720919E-06 )*Y+1.00104454489518E-04 )*Y- + 1.80677298502757E-03 )*Y+5.78009914536630E-02; + WW3 = ((((((((((-9.49816486853687E-16*Y+6.67922080354234E-15)*Y+ + 2.606163540537E-15)*Y+1.983799950150E-12)*Y- + 5.400548574357E-11)*Y+6.638043374114E-10)*Y- + 8.799518866802E-09)*Y+1.791418482685E-07)*Y- + 2.96075397351101E-06 )*Y+3.38028206156144E-05 )*Y- + 3.58426847857878E-04 )*Y+8.39213709428516E-03; + WW4 = ((((((((((( 1.33829971060180E-17*Y-3.44841877844140E-16)*Y+ + 4.745009557656E-15)*Y-6.033814209875E-14)*Y+ + 1.049256040808E-12)*Y-1.70859789556117E-11 )*Y+ + 2.15219425727959E-10 )*Y-2.52746574206884E-09 )*Y+ + 3.27761714422960E-08 )*Y-3.90387662925193E-07 )*Y+ + 3.46340204593870E-06 )*Y-2.43236345136782E-05 )*Y+ + 3.54846978585226E-04; + WW5 = ((((((((((((( 2.69412277020887E-20*Y-4.24837886165685E-19)* + Y+6.030500065438E-18)*Y-9.069722758289E-17)*Y+ + 1.246599177672E-15)*Y-1.56872999797549E-14 )*Y+ + 1.87305099552692E-13 )*Y-2.09498886675861E-12 )*Y+ + 2.11630022068394E-11 )*Y-1.92566242323525E-10 )*Y+ + 1.62012436344069E-09 )*Y-1.23621614171556E-08 )*Y+ + 7.72165684563049E-08 )*Y-3.59858901591047E-07 )*Y+ + 2.43682618601000E-06; + } else if (X < 25.0) { + Y = X-22.5E+00; + RT1 = (((((((((-1.13927848238726E-15*Y+7.39404133595713E-15)*Y+ + 1.445982921243E-13)*Y-2.676703245252E-12)*Y+ + 5.823521627177E-12)*Y+2.17264723874381E-10 )*Y+ + 3.56242145897468E-09 )*Y-3.03763737404491E-07 )*Y+ + 9.46859114120901E-06 )*Y-2.30896753853196E-04 )*Y+ + 5.24663913001114E-03; + RT2 = (((((((((( 2.89872355524581E-16*Y-1.22296292045864E-14)*Y+ + 6.184065097200E-14)*Y+1.649846591230E-12)*Y- + 2.729713905266E-11)*Y+3.709913790650E-11)*Y+ + 2.216486288382E-09)*Y+4.616160236414E-08)*Y- + 3.32380270861364E-06 )*Y+9.84635072633776E-05 )*Y- + 2.30092118015697E-03 )*Y+5.00845183695073E-02; + RT3 = (((((((((( 1.97068646590923E-15*Y-4.89419270626800E-14)*Y+ + 1.136466605916E-13)*Y+7.546203883874E-12)*Y- + 9.635646767455E-11)*Y-8.295965491209E-11)*Y+ + 7.534109114453E-09)*Y+2.699970652707E-07)*Y- + 1.42982334217081E-05 )*Y+3.78290946669264E-04 )*Y- + 8.03133015084373E-03 )*Y+1.58689469640791E-01; + RT4 = (((((((((( 1.33642069941389E-14*Y-1.55850612605745E-13)*Y- + 7.522712577474E-13)*Y+3.209520801187E-11)*Y- + 2.075594313618E-10)*Y-2.070575894402E-09)*Y+ + 7.323046997451E-09)*Y+1.851491550417E-06)*Y- + 6.37524802411383E-05 )*Y+1.36795464918785E-03 )*Y- + 2.42051126993146E-02 )*Y+3.97847167557815E-01; + RT5 = ((((((((((-6.07053986130526E-14*Y+1.04447493138843E-12)*Y- + 4.286617818951E-13)*Y-2.632066100073E-10)*Y+ + 4.804518986559E-09)*Y-1.835675889421E-08)*Y- + 1.068175391334E-06)*Y+3.292234974141E-05)*Y- + 5.94805357558251E-04 )*Y+8.29382168612791E-03 )*Y- + 9.93122509049447E-02 )*Y+1.09857804755042E+00; + WW1 = (((((((((-9.10338640266542E-15*Y+1.00438927627833E-13)*Y+ + 7.817349237071E-13)*Y-2.547619474232E-11)*Y+ + 1.479321506529E-10)*Y+1.52314028857627E-09 )*Y+ + 9.20072040917242E-09 )*Y-2.19427111221848E-06 )*Y+ + 8.65797782880311E-05 )*Y-2.82718629312875E-03 )*Y+ + 1.28718310443295E-01; + WW2 = ((((((((( 5.52380927618760E-15*Y-6.43424400204124E-14)*Y- + 2.358734508092E-13)*Y+8.261326648131E-12)*Y+ + 9.229645304956E-11)*Y-5.68108973828949E-09 )*Y+ + 1.22477891136278E-07 )*Y-2.11919643127927E-06 )*Y+ + 4.23605032368922E-05 )*Y-1.14423444576221E-03 )*Y+ + 5.06607252890186E-02; + WW3 = ((((((((( 3.99457454087556E-15*Y-5.11826702824182E-14)*Y- + 4.157593182747E-14)*Y+4.214670817758E-12)*Y+ + 6.705582751532E-11)*Y-3.36086411698418E-09 )*Y+ + 6.07453633298986E-08 )*Y-7.40736211041247E-07 )*Y+ + 8.84176371665149E-06 )*Y-1.72559275066834E-04 )*Y+ + 7.16639814253567E-03; + WW4 = (((((((((((-2.14649508112234E-18*Y-2.45525846412281E-18)*Y+ + 6.126212599772E-16)*Y-8.526651626939E-15)*Y+ + 4.826636065733E-14)*Y-3.39554163649740E-13 )*Y+ + 1.67070784862985E-11 )*Y-4.42671979311163E-10 )*Y+ + 6.77368055908400E-09 )*Y-7.03520999708859E-08 )*Y+ + 6.04993294708874E-07 )*Y-7.80555094280483E-06 )*Y+ + 2.85954806605017E-04; + WW5 = ((((((((((((-5.63938733073804E-21*Y+6.92182516324628E-20)*Y- + 1.586937691507E-18)*Y+3.357639744582E-17)*Y- + 4.810285046442E-16)*Y+5.386312669975E-15)*Y- + 6.117895297439E-14)*Y+8.441808227634E-13)*Y- + 1.18527596836592E-11 )*Y+1.36296870441445E-10 )*Y- + 1.17842611094141E-09 )*Y+7.80430641995926E-09 )*Y- + 5.97767417400540E-08 )*Y+1.65186146094969E-06; + } else if (X < 40) { + WW1 = sqrt(PIE4/X); + E = exp(-X); + RT1 = ((((((((-1.73363958895356E-06*X+1.19921331441483E-04)*X - + 1.59437614121125E-02)*X+1.13467897349442E+00)*X - + 4.47216460864586E+01)*X+1.06251216612604E+03)*X - + 1.52073917378512E+04)*X+1.20662887111273E+05)*X - + 4.07186366852475E+05)*E + R15/(X-R15); + RT2 = ((((((((-1.60102542621710E-05*X+1.10331262112395E-03)*X - + 1.50043662589017E-01)*X+1.05563640866077E+01)*X - + 4.10468817024806E+02)*X+9.62604416506819E+03)*X - + 1.35888069838270E+05)*X+1.06107577038340E+06)*X - + 3.51190792816119E+06)*E + R25/(X-R25); + RT3 = ((((((((-4.48880032128422E-05*X+2.69025112122177E-03)*X - + 4.01048115525954E-01)*X+2.78360021977405E+01)*X - + 1.04891729356965E+03)*X+2.36985942687423E+04)*X - + 3.19504627257548E+05)*X+2.34879693563358E+06)*X - + 7.16341568174085E+06)*E + R35/(X-R35); + RT4 = ((((((((-6.38526371092582E-05*X-2.29263585792626E-03)*X - + 7.65735935499627E-02)*X+9.12692349152792E+00)*X - + 2.32077034386717E+02)*X+2.81839578728845E+02)*X + + 9.59529683876419E+04)*X-1.77638956809518E+06)*X + + 1.02489759645410E+07)*E + R45/(X-R45); + RT5 = ((((((((-3.59049364231569E-05*X-2.25963977930044E-02)*X + + 1.12594870794668E+00)*X-4.56752462103909E+01)*X + + 1.05804526830637E+03)*X-1.16003199605875E+04)*X - + 4.07297627297272E+04)*X+2.22215528319857E+06)*X - + 1.61196455032613E+07)*E + R55/(X-R55); + WW5 = (((((((((-4.61100906133970E-10*X+1.43069932644286E-07)*X - + 1.63960915431080E-05)*X+1.15791154612838E-03)*X - + 5.30573476742071E-02)*X+1.61156533367153E+00)*X - + 3.23248143316007E+01)*X+4.12007318109157E+02)*X - + 3.02260070158372E+03)*X+9.71575094154768E+03)*E + W55*WW1; + WW4 = (((((((((-2.40799435809950E-08*X+8.12621667601546E-06)*X - + 9.04491430884113E-04)*X+6.37686375770059E-02)*X - + 2.96135703135647E+00)*X+9.15142356996330E+01)*X - + 1.86971865249111E+03)*X+2.42945528916947E+04)*X - + 1.81852473229081E+05)*X+5.96854758661427E+05)*E + W45*WW1; + WW3 = (((((((( 1.83574464457207E-05*X-1.54837969489927E-03)*X + + 1.18520453711586E-01)*X-6.69649981309161E+00)*X + + 2.44789386487321E+02)*X-5.68832664556359E+03)*X + + 8.14507604229357E+04)*X-6.55181056671474E+05)*X + + 2.26410896607237E+06)*E + W35*WW1; + WW2 = (((((((( 2.77778345870650E-05*X-2.22835017655890E-03)*X + + 1.61077633475573E-01)*X-8.96743743396132E+00)*X + + 3.28062687293374E+02)*X-7.65722701219557E+03)*X + + 1.10255055017664E+05)*X-8.92528122219324E+05)*X + + 3.10638627744347E+06)*E + W25*WW1; + WW1 = WW1-0.01962E+00*E-WW2-WW3-WW4-WW5; + } else if (X < 59.0) { + WW1 = sqrt(PIE4/X); + XXX = X * X * X; + E = XXX*exp(-X); + RT1 = (((-2.43758528330205E-02*X+2.07301567989771E+00)*X - + 6.45964225381113E+01)*X+7.14160088655470E+02)*E + R15/(X-R15); + RT2 = (((-2.28861955413636E-01*X+1.93190784733691E+01)*X - + 5.99774730340912E+02)*X+6.61844165304871E+03)*E + R25/(X-R25); + RT3 = (((-6.95053039285586E-01*X+5.76874090316016E+01)*X - + 1.77704143225520E+03)*X+1.95366082947811E+04)*E + R35/(X-R35); + RT4 = (((-1.58072809087018E+00*X+1.27050801091948E+02)*X - + 3.86687350914280E+03)*X+4.23024828121420E+04)*E + R45/(X-R45); + RT5 = (((-3.33963830405396E+00*X+2.51830424600204E+02)*X - + 7.57728527654961E+03)*X+8.21966816595690E+04)*E + R55/(X-R55); + E = XXX*E; + WW5 = (( 1.35482430510942E-08*X-3.27722199212781E-07)*X + + 2.41522703684296E-06)*E + W55*WW1; + WW4 = (( 1.23464092261605E-06*X-3.55224564275590E-05)*X + + 3.03274662192286E-04)*E + W45*WW1; + WW3 = (( 1.34547929260279E-05*X-4.19389884772726E-04)*X + + 3.87706687610809E-03)*E + W35*WW1; + WW2 = (( 2.09539509123135E-05*X-6.87646614786982E-04)*X + + 6.68743788585688E-03)*E + W25*WW1; + WW1 = WW1-WW2-WW3-WW4-WW5; + } else { + WW1 = sqrt(PIE4/X); + RT1 = R15/(X-R15); + RT2 = R25/(X-R25); + RT3 = R35/(X-R35); + RT4 = R45/(X-R45); + RT5 = R55/(X-R55); + WW2 = W25*WW1; + WW3 = W35*WW1; + WW4 = W45*WW1; + WW5 = W55*WW1; + WW1 = WW1-WW2-WW3-WW4-WW5; + } + roots[0] = RT1; + roots[1] = RT2; + roots[2] = RT3; + roots[3] = RT4; + roots[4] = RT5; + weights[0] = WW1; + weights[1] = WW2; + weights[2] = WW3; + weights[3] = WW4; + weights[4] = WW5; + return 0; +} + +#define POLYNOMIAL_VALUE1(p, a, order, x) \ +p = a[order]; \ +for (i = 1; i <= order; i++) { \ + p = p * x + a[order-i]; \ +} + +#define SET_ZERO(a, n, start) \ + for (k = start; k < n; ++k) { \ + for (i = 0; i < n; ++i) { \ + a[i + k * n] = 0; \ + } \ + } \ + +static int R_dsmit(double *cs, double *fmt_ints, int n) +{ + int i, j, k; + double fac, dot, tmp; + double v[MXRYSROOTS]; + + fac = -fmt_ints[1] / fmt_ints[0]; + tmp = fmt_ints[2] + fac * fmt_ints[1]; + if (tmp <= 0) { + fprintf(stderr, "libcint::rys_roots negative value in sqrt for roots %d (j=1)\n", n-1); + SET_ZERO(cs, n, 1); + return 1; + } + tmp = 1 / sqrt(tmp); + cs[0+0*n] = 1 / sqrt(fmt_ints[0]); + cs[0+1*n] = fac * tmp; + cs[1+1*n] = tmp; + + for (j = 2; j < n; ++j) { + for (k = 0; k < j; ++k) { + v[k] = 0; + } + fac = fmt_ints[j + j]; + for (k = 0; k < j; ++k) { + dot = 0; + for (i = 0; i <= k; ++i) { + dot += cs[i + k * n] * fmt_ints[i+j]; + } + for (i = 0; i <= k; ++i) { + v[i] -= dot * cs[i + k * n]; + } + fac -= dot * dot; + } + + if (fac <= 0) { + + SET_ZERO(cs, n, j); + if (fac == 0) { + return 0; + } + fprintf(stderr, "libcint::rys_roots negative value in sqrt for roots %d (j=%d)\n", n-1, j); + return j; + } + fac = 1 / sqrt(fac); + cs[j + j * n] = fac; + for (k = 0; k < j; ++k) { + cs[k + j * n] = fac * v[k]; + } + } + return 0; +} + +static int _rdk_rys_roots(int nroots, double *fmt_ints, + double *roots, double *weights) +{ + int i, k, j, order; + int nroots1 = nroots + 1; + double rt[MXRYSROOTS + MXRYSROOTS * MXRYSROOTS]; + double *cs = rt + nroots1; + double *a; + double root, poly, dum; + + + if (fmt_ints[0] == 0) { + for (k = 0; k < nroots; ++k) { + roots[k] = 0; + weights[k] = 0; + } + return 0; + } + if (nroots == 1) { + roots[0] = fmt_ints[1] / (fmt_ints[0] - fmt_ints[1]); + weights[0] = fmt_ints[0]; + return 0; + } + + int error = R_dsmit(cs, fmt_ints, nroots1); + if (error) { + return 1; + } + error = _CINT_polynomial_roots(rt, cs, nroots); + if (error) { + return error; + } + + for (k = 0; k < nroots; ++k) { + root = rt[k]; + + + + + if (root == 1) { + roots[k] = 0; + weights[k] = 0; + continue; + } + + dum = 1 / fmt_ints[0]; + for (j = 1; j < nroots; ++j) { + order = j; + a = cs + j * nroots1; + + POLYNOMIAL_VALUE1(poly, a, order, root); + dum += poly * poly; + } + roots[k] = root / (1 - root); + weights[k] = 1 / dum; + } + return 0; +} + +int CINTrys_schmidt(int nroots, double x, double lower, double *roots, double *weights) +{ + double fmt_ints[MXRYSROOTS*2]; + if (lower == 0) { + gamma_inc_like(fmt_ints, x, nroots*2); + } else { + fmt_erfc_like(fmt_ints, x, lower, nroots*2); + } + return _rdk_rys_roots(nroots, fmt_ints, roots, weights); +} + +#ifdef HAVE_SQRTL +#define SQRTL sqrtl +#else +static long double c99_sqrtl(long double x) +{ + long double z = sqrt(x); + + + + return (z*z + x)/(z * 2); +} +#define SQRTL c99_sqrtl +#endif + +#ifdef HAVE_EXPL +#define EXPL expl +#else + + +static long double c99_expl(long double x) +{ + return exp(x); +} +#define EXPL c99_expl +#endif + +static int R_lsmit(long double *cs, long double *fmt_ints, int n) +{ + int i, j, k; + long double fac, dot, tmp; + long double v[MXRYSROOTS]; + + fac = -fmt_ints[1] / fmt_ints[0]; + tmp = fmt_ints[2] + fac * fmt_ints[1]; + if (tmp <= 0) { + fprintf(stderr, "libcint::rys_roots negative value in sqrtl for roots %d (j=1)\n", n-1); + SET_ZERO(cs, n, 1); + return 1; + } + tmp = 1 / SQRTL(tmp); + cs[0+0*n] = 1 / SQRTL(fmt_ints[0]); + cs[0+1*n] = fac * tmp; + cs[1+1*n] = tmp; + + for (j = 2; j < n; ++j) { + for (k = 0; k < j; ++k) { + v[k] = 0; + } + fac = fmt_ints[j + j]; + for (k = 0; k < j; ++k) { + dot = 0; + for (i = 0; i <= k; ++i) { + dot += cs[i + k * n] * fmt_ints[i+j]; + } + for (i = 0; i <= k; ++i) { + v[i] -= dot * cs[i + k * n]; + } + fac -= dot * dot; + } + + if (fac <= 0) { + + SET_ZERO(cs, n, j); + if (fac == 0) { + return 0; + } + fprintf(stderr, "libcint::rys_roots negative value in sqrtl for roots %d (j=%d)\n", n-1, j); + return j; + } + fac = 1 / SQRTL(fac); + cs[j + j * n] = fac; + for (k = 0; k < j; ++k) { + cs[k + j * n] = fac * v[k]; + } + } + return 0; +} + +int CINTlrys_schmidt(int nroots, double x, double lower, double *roots, double *weights) +{ + int i, k, j, order, error; + int nroots1 = nroots + 1; + long double fmt_ints[MXRYSROOTS * 2 + MXRYSROOTS * MXRYSROOTS]; + long double *qcs = fmt_ints + nroots1 * 2; + double rt[MXRYSROOTS + MXRYSROOTS * MXRYSROOTS]; + double *cs = rt + nroots; + double *a; + double root, poly, dum, dum0; + + if (lower == 0) { + lgamma_inc_like(fmt_ints, x, nroots*2); + } else { + fmt_lerfc_like(fmt_ints, x, lower, nroots*2); + } + + if (fmt_ints[0] == 0) { + for (k = 0; k < nroots; ++k) { + roots[k] = 0; + weights[k] = 0; + } + return 0; + } + + if (nroots == 1) { + rt[0] = fmt_ints[1] / fmt_ints[0]; + } else { + error = R_lsmit(qcs, fmt_ints, nroots1); + if (error) { + return error; + } + for (k = 1; k < nroots1; k++) { + for (i = 0; i <= k; i++) { + cs[k * nroots1 + i] = qcs[k * nroots1 + i]; + } + } + + error = _CINT_polynomial_roots(rt, cs, nroots); + if (error) { + return error; + } + } + + dum0 = 1 / fmt_ints[0]; + for (k = 0; k < nroots; ++k) { + root = rt[k]; + if (root == 1) { + roots[k] = 0; + weights[k] = 0; + continue; + } + + dum = dum0; + for (j = 1; j < nroots; ++j) { + order = j; + a = cs + j * nroots1; + + POLYNOMIAL_VALUE1(poly, a, order, root); + dum += poly * poly; + } + roots[k] = root / (1 - root); + weights[k] = 1 / dum; + } + return 0; +} + +#ifdef HAVE_QUADMATH_H +static int R_qsmit(__float128 *cs, __float128 *fmt_ints, int n) +{ + int i, j, k; + __float128 fac, dot, tmp; + __float128 v[MXRYSROOTS]; + + fac = -fmt_ints[1] / fmt_ints[0]; + tmp = fmt_ints[2] + fac * fmt_ints[1]; + if (tmp <= 0) { + fprintf(stderr, "libcint::rys_roots negative value in sqrtq for roots %d (j=1)\n", n-1); + SET_ZERO(cs, n, 1); + return 1; + } + + + tmp = 1 / sqrt(tmp); + cs[0+0*n] = 1 / sqrt(fmt_ints[0]); + cs[0+1*n] = fac * tmp; + cs[1+1*n] = tmp; + + for (j = 2; j < n; ++j) { + for (k = 0; k < j; ++k) { + v[k] = 0; + } + fac = fmt_ints[j + j]; + for (k = 0; k < j; ++k) { + dot = 0; + for (i = 0; i <= k; ++i) { + dot += cs[i + k * n] * fmt_ints[i+j]; + } + for (i = 0; i <= k; ++i) { + v[i] -= dot * cs[i + k * n]; + } + fac -= dot * dot; + } + + if (fac <= 0) { + + SET_ZERO(cs, n, j); + if (fac == 0) { + return 0; + } + fprintf(stderr, "libcint::rys_roots negative value in sqrtq for roots %d (j=%d)\n", n-1, j); + return j; + } + + fac = 1.q / sqrt(fac); + cs[j + j * n] = fac; + for (k = 0; k < j; ++k) { + cs[k + j * n] = fac * v[k]; + } + } + return 0; +} + +int CINTqrys_schmidt(int nroots, double x, double lower, double *roots, double *weights) +{ + int i, k, j, order, error; + int nroots1 = nroots + 1; + __float128 fmt_ints[MXRYSROOTS * 2 + MXRYSROOTS * MXRYSROOTS]; + __float128 *qcs = fmt_ints + nroots1 * 2; + double rt[MXRYSROOTS + MXRYSROOTS * MXRYSROOTS]; + double *cs = rt + nroots; + double *a; + double root, poly, dum, dum0; + + if (lower == 0) { + + } else { + fmt_qerfc_like(fmt_ints, x, lower, nroots*2); + } + + if (fmt_ints[0] == 0) { + for (k = 0; k < nroots; ++k) { + roots[k] = 0; + weights[k] = 0; + } + return 0; + } + + if (nroots == 1) { + rt[0] = fmt_ints[1] / fmt_ints[0]; + } else { + error = R_qsmit(qcs, fmt_ints, nroots1); + if (error) { + return error; + } + for (k = 1; k < nroots1; k++) { + for (i = 0; i <= k; i++) { + cs[k * nroots1 + i] = qcs[k * nroots1 + i]; + } + } + error = _CINT_polynomial_roots(rt, cs, nroots); + if (error) { + return error; + } + } + + dum0 = 1 / fmt_ints[0]; + for (k = 0; k < nroots; ++k) { + root = rt[k]; + if (root == 1) { + roots[k] = 0; + weights[k] = 0; + continue; + } + + dum = dum0; + for (j = 1; j < nroots; ++j) { + order = j; + a = cs + j * nroots1; + + POLYNOMIAL_VALUE1(poly, a, order, root); + dum += poly * poly; + } + roots[k] = root / (1 - root); + weights[k] = 1 / dum; + } + return 0; +} + +#endif + + +#include +#include +#include + +void CINTinit_int3c1e_EnvVars(CINTEnvVars *envs, FINT *ng, FINT *shls, + FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) +{ + envs->natm = natm; + envs->nbas = nbas; + envs->atm = atm; + envs->bas = bas; + envs->env = env; + envs->shls = shls; + + const FINT i_sh = shls[0]; + const FINT j_sh = shls[1]; + const FINT k_sh = shls[2]; + envs->i_l = bas(ANG_OF, i_sh); + envs->j_l = bas(ANG_OF, j_sh); + envs->k_l = bas(ANG_OF, k_sh); + envs->l_l = 0; + envs->x_ctr[0] = bas(NCTR_OF, i_sh); + envs->x_ctr[1] = bas(NCTR_OF, j_sh); + envs->x_ctr[2] = bas(NCTR_OF, k_sh); + envs->x_ctr[3] = 1; + envs->nfi = (envs->i_l+1)*(envs->i_l+2)/2; + envs->nfj = (envs->j_l+1)*(envs->j_l+2)/2; + envs->nfk = (envs->k_l+1)*(envs->k_l+2)/2; + envs->nfl = 1; + envs->nf = envs->nfi * envs->nfj * envs->nfk; + + envs->ri = env + atm(PTR_COORD, bas(ATOM_OF, i_sh)); + envs->rj = env + atm(PTR_COORD, bas(ATOM_OF, j_sh)); + envs->rk = env + atm(PTR_COORD, bas(ATOM_OF, k_sh)); + + envs->gbits = ng[GSHIFT]; + envs->ncomp_e1 = ng[POS_E1]; + envs->ncomp_e2 = 0; + envs->ncomp_tensor = ng[TENSOR]; + + envs->li_ceil = envs->i_l + ng[IINC]; + envs->lj_ceil = envs->j_l + ng[JINC]; + envs->lk_ceil = envs->k_l + ng[KINC]; + envs->ll_ceil = 0; + envs->nrys_roots =(envs->li_ceil + envs->lj_ceil + envs->lk_ceil)/2 + 1; + + envs->common_factor = SQRTPI * M_PI + * CINTcommon_fac_sp(envs->i_l) * CINTcommon_fac_sp(envs->j_l) + * CINTcommon_fac_sp(envs->k_l); + if (env[PTR_EXPCUTOFF] == 0) { + envs->expcutoff = EXPCUTOFF; + } else { + envs->expcutoff = MAX(MIN_EXPCUTOFF, env[PTR_EXPCUTOFF]); + } + + FINT dli = envs->li_ceil + 1; + FINT dlj = envs->lj_ceil + envs->lk_ceil + 1; + FINT dlk = envs->lk_ceil + 1; + envs->g_stride_i = 1; + envs->g_stride_j = dli; + envs->g_stride_k = dli * dlj; + envs->g_stride_l = envs->g_stride_k; + FINT nmax = envs->li_ceil + dlj; + envs->g_size = MAX(dli*dlj*dlk, dli*nmax); + + envs->rirj[0] = envs->ri[0] - envs->rj[0]; + envs->rirj[1] = envs->ri[1] - envs->rj[1]; + envs->rirj[2] = envs->ri[2] - envs->rj[2]; +} + +void CINTg3c1e_index_xyz(FINT *idx, const CINTEnvVars *envs) +{ + const FINT i_l = envs->i_l; + const FINT j_l = envs->j_l; + const FINT k_l = envs->k_l; + const FINT nfi = envs->nfi; + const FINT nfj = envs->nfj; + const FINT nfk = envs->nfk; + const FINT dj = envs->g_stride_j; + const FINT dk = envs->g_stride_k; + FINT i, j, k, n; + FINT ofx, ofjx, ofkx; + FINT ofy, ofjy, ofky; + FINT ofz, ofjz, ofkz; + FINT i_nx[CART_MAX], i_ny[CART_MAX], i_nz[CART_MAX]; + FINT j_nx[CART_MAX], j_ny[CART_MAX], j_nz[CART_MAX]; + FINT k_nx[CART_MAX], k_ny[CART_MAX], k_nz[CART_MAX]; + + CINTcart_comp(i_nx, i_ny, i_nz, i_l); + CINTcart_comp(j_nx, j_ny, j_nz, j_l); + CINTcart_comp(k_nx, k_ny, k_nz, k_l); + + ofx = 0; + ofy = envs->g_size; + ofz = envs->g_size * 2; + n = 0; + for (k = 0; k < nfk; k++) { + ofkx = ofx + dk * k_nx[k]; + ofky = ofy + dk * k_ny[k]; + ofkz = ofz + dk * k_nz[k]; + for (j = 0; j < nfj; j++) { + ofjx = ofkx + dj * j_nx[j]; + ofjy = ofky + dj * j_ny[j]; + ofjz = ofkz + dj * j_nz[j]; + for (i = 0; i < nfi; i++) { + idx[n+0] = ofjx + i_nx[i]; + idx[n+1] = ofjy + i_ny[i]; + idx[n+2] = ofjz + i_nz[i]; + n += 3; + } + } + } +} + + +void CINTg3c1e_nuc(double *g, double ai, double aj, double ak, double *rijk, + double *cr, double t2, CINTEnvVars *envs) +{ + const FINT li = envs->li_ceil; + const FINT lj = envs->lj_ceil; + const FINT lk = envs->lk_ceil; + const FINT nmax = li + lj + lk; + const FINT mmax = lj + lk; + double *gx = g; + double *gy = g + envs->g_size; + double *gz = g + envs->g_size * 2; + gx[0] = 1; + gy[0] = 1; + gz[0] = 2/SQRTPI * envs->fac[0]; + if (nmax == 0) { + return; + } + + FINT dj = li + 1; + const FINT dk = envs->g_stride_k; + const double aijk = ai + aj + ak; + const double *rj = envs->rj; + const double *rk = envs->rk; + FINT i, j, k, off; + const double *rirj = envs->rirj; + double rjrk[3], rjr0[3]; + + rjrk[0] = rj[0] - rk[0]; + rjrk[1] = rj[1] - rk[1]; + rjrk[2] = rj[2] - rk[2]; + + rjr0[0] = rj[0] - (rijk[0] + t2 * (cr[0] - rijk[0])); + rjr0[1] = rj[1] - (rijk[1] + t2 * (cr[1] - rijk[1])); + rjr0[2] = rj[2] - (rijk[2] + t2 * (cr[2] - rijk[2])); + + gx[dj] = -rjr0[0] * gx[0]; + gy[dj] = -rjr0[1] * gy[0]; + gz[dj] = -rjr0[2] * gz[0]; + + const double aijk1 = .5 * (1 - t2) / aijk; + for (j = 1; j < nmax; j++) { + gx[(j+1)*dj] = aijk1 * j * gx[(j-1)*dj] - rjr0[0] * gx[j*dj]; + gy[(j+1)*dj] = aijk1 * j * gy[(j-1)*dj] - rjr0[1] * gy[j*dj]; + gz[(j+1)*dj] = aijk1 * j * gz[(j-1)*dj] - rjr0[2] * gz[j*dj]; + } + + for (i = 1; i <= li; i++) { + for (j = 0; j <= nmax-i; j++) { + gx[i+j*dj] = gx[i-1+(j+1)*dj] - rirj[0] * gx[i-1+j*dj]; + gy[i+j*dj] = gy[i-1+(j+1)*dj] - rirj[1] * gy[i-1+j*dj]; + gz[i+j*dj] = gz[i-1+(j+1)*dj] - rirj[2] * gz[i-1+j*dj]; + } + } + + dj = envs->g_stride_j; + for (k = 1; k <= lk; k++) { + for (j = 0; j <= mmax-k; j++) { + off = k * dk + j * dj; + for (i = off; i <= off+li; i++) { + gx[i] = gx[i+dj-dk] + rjrk[0] * gx[i-dk]; + gy[i] = gy[i+dj-dk] + rjrk[1] * gy[i-dk]; + gz[i] = gz[i+dj-dk] + rjrk[2] * gz[i-dk]; + } + } + } +} + +void CINTnabla1i_3c1e(double *f, const double *g, + const FINT li, const FINT lj, const FINT lk, + const CINTEnvVars *envs) +{ + const FINT dj = envs->g_stride_j; + const FINT dk = envs->g_stride_k; + const double ai2 = -2 * envs->ai[0]; + FINT i, j, k, ptr; + const double *gx = g; + const double *gy = g + envs->g_size; + const double *gz = g + envs->g_size * 2; + double *fx = f; + double *fy = f + envs->g_size; + double *fz = f + envs->g_size * 2; + + for (k = 0; k <= lk; k++) { + for (j = 0; j <= lj; j++) { + ptr = dj * j + dk * k; + + fx[ptr] = ai2 * gx[ptr+1]; + fy[ptr] = ai2 * gy[ptr+1]; + fz[ptr] = ai2 * gz[ptr+1]; + + for (i = 1; i <= li; i++) { + fx[ptr+i] = i * gx[ptr+i-1] + ai2 * gx[ptr+i+1]; + fy[ptr+i] = i * gy[ptr+i-1] + ai2 * gy[ptr+i+1]; + fz[ptr+i] = i * gz[ptr+i-1] + ai2 * gz[ptr+i+1]; + } + } } +} + +void CINTnabla1j_3c1e(double *f, const double *g, + const FINT li, const FINT lj, const FINT lk, + const CINTEnvVars *envs) +{ + const FINT dj = envs->g_stride_j; + const FINT dk = envs->g_stride_k; + const double aj2 = -2 * envs->aj[0]; + FINT i, j, k, ptr; + const double *gx = g; + const double *gy = g + envs->g_size; + const double *gz = g + envs->g_size * 2; + double *fx = f; + double *fy = f + envs->g_size; + double *fz = f + envs->g_size * 2; + + for (k = 0; k <= lk; k++) { + ptr = dk * k; + + for (i = ptr; i <= ptr+li; i++) { + fx[i] = aj2 * gx[i+dj]; + fy[i] = aj2 * gy[i+dj]; + fz[i] = aj2 * gz[i+dj]; + } + + for (j = 1; j <= lj; j++) { + ptr = dj * j + dk * k; + for (i = ptr; i <= ptr+li; i++) { + fx[i] = j * gx[i-dj] + aj2 * gx[i+dj]; + fy[i] = j * gy[i-dj] + aj2 * gy[i+dj]; + fz[i] = j * gz[i-dj] + aj2 * gz[i+dj]; + } + } + } +} + +void CINTnabla1k_3c1e(double *f, const double *g, + const FINT li, const FINT lj, const FINT lk, + const CINTEnvVars *envs) +{ + const FINT dj = envs->g_stride_j; + const FINT dk = envs->g_stride_k; + const double ak2 = -2 * envs->ak[0]; + FINT i, j, k, ptr; + const double *gx = g; + const double *gy = g + envs->g_size; + const double *gz = g + envs->g_size * 2; + double *fx = f; + double *fy = f + envs->g_size; + double *fz = f + envs->g_size * 2; + + for (j = 0; j <= lj; j++) { + ptr = dj * j; + for (i = ptr; i <= ptr+li; i++) { + fx[i] = ak2 * gx[i+dk]; + fy[i] = ak2 * gy[i+dk]; + fz[i] = ak2 * gz[i+dk]; + } + } + for (k = 1; k <= lk; k++) { + for (j = 0; j <= lj; j++) { + ptr = dj * j + dk * k; + for (i = ptr; i <= ptr+li; i++) { + fx[i] = k * gx[i-dk] + ak2 * gx[i+dk]; + fy[i] = k * gy[i-dk] + ak2 * gy[i+dk]; + fz[i] = k * gz[i-dk] + ak2 * gz[i+dk]; + } + } + } +} + +void CINTx1i_3c1e(double *f, const double *g, const double *ri, + const FINT li, const FINT lj, const FINT lk, + const CINTEnvVars *envs) +{ + FINT i, j, k, ptr; + const FINT dj = envs->g_stride_j; + const FINT dk = envs->g_stride_k; + const double *gx = g; + const double *gy = g + envs->g_size; + const double *gz = g + envs->g_size * 2; + double *fx = f; + double *fy = f + envs->g_size; + double *fz = f + envs->g_size * 2; + + for (k = 0; k <= lk; k++) { + for (j = 0; j <= lj; j++) { + ptr = dj * j + dk * k; + for (i = ptr; i <= ptr+li; i++) { + fx[i] = gx[i+1] + ri[0] * gx[i]; + fy[i] = gy[i+1] + ri[1] * gy[i]; + fz[i] = gz[i+1] + ri[2] * gz[i]; + } + } } +} + +void CINTx1j_3c1e(double *f, const double *g, const double *rj, + const FINT li, const FINT lj, const FINT lk, + const CINTEnvVars *envs) +{ + FINT i, j, k, ptr; + const FINT dj = envs->g_stride_j; + const FINT dk = envs->g_stride_k; + const double *gx = g; + const double *gy = g + envs->g_size; + const double *gz = g + envs->g_size * 2; + double *fx = f; + double *fy = f + envs->g_size; + double *fz = f + envs->g_size * 2; + + for (k = 0; k <= lk; k++) { + for (j = 0; j <= lj; j++) { + ptr = dj * j + dk * k; + for (i = ptr; i <= ptr+li; i++) { + fx[i] = gx[i+dj] + rj[0] * gx[i]; + fy[i] = gy[i+dj] + rj[1] * gy[i]; + fz[i] = gz[i+dj] + rj[2] * gz[i]; + } + } } +} + +void CINTx1k_3c1e(double *f, const double *g, const double *rk, + const FINT li, const FINT lj, const FINT lk, + const CINTEnvVars *envs) +{ + FINT i, j, k, ptr; + const FINT dj = envs->g_stride_j; + const FINT dk = envs->g_stride_k; + const double *gx = g; + const double *gy = g + envs->g_size; + const double *gz = g + envs->g_size * 2; + double *fx = f; + double *fy = f + envs->g_size; + double *fz = f + envs->g_size * 2; + + for (k = 0; k <= lk; k++) { + for (j = 0; j <= lj; j++) { + ptr = dj * j + dk * k; + for (i = ptr; i <= ptr+li; i++) { + fx[i] = gx[i+dk] + rk[0] * gx[i]; + fy[i] = gy[i+dk] + rk[1] * gy[i]; + fz[i] = gz[i+dk] + rk[2] * gz[i]; + } + } } +} + + + +#define MAX(I,J) ((I) > (J) ? (I) : (J)) +#define MIN(I,J) ((I) < (J) ? (I) : (J)) + +int GTOmax_shell_dim(const int *ao_loc, const int *shls_slice, int ncenter) +{ + int i; + int i0 = shls_slice[0]; + int i1 = shls_slice[1]; + int di = 0; + for (i = 1; i < ncenter; i++) { + i0 = MIN(i0, shls_slice[i*2 ]); + i1 = MAX(i1, shls_slice[i*2+1]); + } + for (i = i0; i < i1; i++) { + di = MAX(di, ao_loc[i+1]-ao_loc[i]); + } + return di; +} +int GTOmax_cache_size(int (*intor)(), int *shls_slice, int ncenter, + int *atm, int natm, int *bas, int nbas, double *env) +{ + int i, n; + int i0 = shls_slice[0]; + int i1 = shls_slice[1]; + for (i = 1; i < ncenter; i++) { + i0 = MIN(i0, shls_slice[i*2 ]); + i1 = MAX(i1, shls_slice[i*2+1]); + } + int shls[4]; + int cache_size = 0; + for (i = i0; i < i1; i++) { + shls[0] = i; + shls[1] = i; + shls[2] = i; + shls[3] = i; + n = (*intor)(NULL, NULL, shls, atm, natm, bas, nbas, env, NULL, NULL); + cache_size = MAX(cache_size, n); + } + return cache_size; +} + + +void GTOnr2e_fill_s1(int (*intor)(), int (*fprescreen)(), + double *eri, double *buf, int comp, int ishp, int jshp, + int *shls_slice, int *ao_loc, CINTOpt *cintopt, + int *atm, int natm, int *bas, int nbas, double *env) +{ + int ish0 = shls_slice[0]; + int ish1 = shls_slice[1]; + int jsh0 = shls_slice[2]; + int jsh1 = shls_slice[3]; + int ksh0 = shls_slice[4]; + int ksh1 = shls_slice[5]; + int lsh0 = shls_slice[6]; + int lsh1 = shls_slice[7]; + int ni = ao_loc[ish1] - ao_loc[ish0]; + int nj = ao_loc[jsh1] - ao_loc[jsh0]; + int nk = ao_loc[ksh1] - ao_loc[ksh0]; + int nl = ao_loc[lsh1] - ao_loc[lsh0]; + size_t nij = ni * nj; + size_t nkl = nk * nl; + size_t neri = nij * nkl; + + int ish = ishp + ish0; + int jsh = jshp + jsh0; + int i0 = ao_loc[ish] - ao_loc[ish0]; + int j0 = ao_loc[jsh] - ao_loc[jsh0]; + eri += nkl * (i0 * nj + j0); + + int di = ao_loc[ish+1] - ao_loc[ish]; + int dj = ao_loc[jsh+1] - ao_loc[jsh]; + int dij = di * dj; + int k0, l0, dk, dl, dijk, dijkl; + int i, j, k, l, icomp; + int ksh, lsh; + int shls[4]; + double *eri0, *peri, *buf0, *pbuf, *cache; + + shls[0] = ish; + shls[1] = jsh; + + for (ksh = ksh0; ksh < ksh1; ksh++) { + for (lsh = lsh0; lsh < lsh1; lsh++) { + shls[2] = ksh; + shls[3] = lsh; + k0 = ao_loc[ksh] - ao_loc[ksh0]; + l0 = ao_loc[lsh] - ao_loc[lsh0]; + dk = ao_loc[ksh+1] - ao_loc[ksh]; + dl = ao_loc[lsh+1] - ao_loc[lsh]; + dijk = dij * dk; + dijkl = dijk * dl; + cache = buf + dijkl * comp; + if ((*fprescreen)(shls, atm, bas, env) && + (*intor)(buf, NULL, shls, atm, natm, bas, nbas, env, cintopt, cache)) { + eri0 = eri + k0*nl+l0; + buf0 = buf; + for (icomp = 0; icomp < comp; icomp++) { + for (i = 0; i < di; i++) { + for (j = 0; j < dj; j++) { + peri = eri0 + nkl*(i*nj+j); + for (k = 0; k < dk; k++) { + for (pbuf = buf0 + k*dij + j*di + i, + l = 0; l < dl; l++) { + peri[k*nl+l] = pbuf[l*dijk]; + } } + } } + buf0 += dijkl; + eri0 += neri; + } + } else { + eri0 = eri + k0*nl+l0; + for (icomp = 0; icomp < comp; icomp++) { + for (i = 0; i < di; i++) { + for (j = 0; j < dj; j++) { + peri = eri0 + nkl*(i*nj+j); + for (k = 0; k < dk; k++) { + for (l = 0; l < dl; l++) { + peri[k*nl+l] = 0; + } + } + } } + eri0 += neri; + } + } + } } +} + +void GTOnr2e_fill_s2ij(int (*intor)(), int (*fprescreen)(), + double *eri, double *buf, int comp, int ishp, int jshp, + int *shls_slice, int *ao_loc, CINTOpt *cintopt, + int *atm, int natm, int *bas, int nbas, double *env) +{ + if (ishp < jshp) { + return; + } + + int ish0 = shls_slice[0]; + int ish1 = shls_slice[1]; + int jsh0 = shls_slice[2]; + + int ksh0 = shls_slice[4]; + int ksh1 = shls_slice[5]; + int lsh0 = shls_slice[6]; + int lsh1 = shls_slice[7]; + int ni = ao_loc[ish1] - ao_loc[ish0]; + + int nk = ao_loc[ksh1] - ao_loc[ksh0]; + int nl = ao_loc[lsh1] - ao_loc[lsh0]; + size_t nij = ni * (ni+1) / 2; + size_t nkl = nk * nl; + size_t neri = nij * nkl; + + int ish = ishp + ish0; + int jsh = jshp + jsh0; + int i0 = ao_loc[ish] - ao_loc[ish0]; + int j0 = ao_loc[jsh] - ao_loc[jsh0]; + eri += nkl * (i0*(i0+1)/2 + j0); + + int di = ao_loc[ish+1] - ao_loc[ish]; + int dj = ao_loc[jsh+1] - ao_loc[jsh]; + int dij = di * dj; + int k0, l0, dk, dl, dijk, dijkl; + int i, j, k, l, icomp; + int ksh, lsh; + int shls[4]; + double *eri0, *peri0, *peri, *buf0, *pbuf, *cache; + + shls[0] = ish; + shls[1] = jsh; + + for (ksh = ksh0; ksh < ksh1; ksh++) { + for (lsh = lsh0; lsh < lsh1; lsh++) { + shls[2] = ksh; + shls[3] = lsh; + k0 = ao_loc[ksh] - ao_loc[ksh0]; + l0 = ao_loc[lsh] - ao_loc[lsh0]; + dk = ao_loc[ksh+1] - ao_loc[ksh]; + dl = ao_loc[lsh+1] - ao_loc[lsh]; + dijk = dij * dk; + dijkl = dijk * dl; + cache = buf + dijkl * comp; + if ((*fprescreen)(shls, atm, bas, env) && + (*intor)(buf, NULL, shls, atm, natm, bas, nbas, env, cintopt, cache)) { + eri0 = eri + k0*nl+l0; + buf0 = buf; + for (icomp = 0; icomp < comp; icomp++) { + peri0 = eri0; + if (ishp > jshp) { + for (i = 0; i < di; i++, peri0+=nkl*(i0+i)) { + for (j = 0; j < dj; j++) { + peri = peri0 + nkl*j; + for (k = 0; k < dk; k++) { + for (pbuf = buf0 + k*dij + j*di + i, + l = 0; l < dl; l++) { + peri[k*nl+l] = pbuf[l*dijk]; + } } + } } + } else { + for (i = 0; i < di; i++, peri0+=nkl*(i0+i)) { + for (j = 0; j <= i; j++) { + peri = peri0 + nkl*j; + for (k = 0; k < dk; k++) { + for (pbuf = buf0 + k*dij + j*di + i, + l = 0; l < dl; l++) { + peri[k*nl+l] = pbuf[l*dijk]; + } } + } } + } + buf0 += dijkl; + eri0 += neri; + } + } else { + eri0 = eri + k0*nl+l0; + for (icomp = 0; icomp < comp; icomp++) { + peri0 = eri0; + if (ishp > jshp) { + for (i = 0; i < di; i++, peri0+=nkl*(i0+i)) { + for (j = 0; j < dj; j++) { + peri = peri0 + nkl*j; + for (k = 0; k < dk; k++) { + for (l = 0; l < dl; l++) { + peri[k*nl+l] = 0; + } } + } } + } else { + for (i = 0; i < di; i++, peri0+=nkl*(i0+i)) { + for (j = 0; j <= i; j++) { + peri = peri0 + nkl*j; + for (k = 0; k < dk; k++) { + for (l = 0; l < dl; l++) { + peri[k*nl+l] = 0; + } } + } } + } + eri0 += neri; + } + } + } } +} + +void GTOnr2e_fill_s2kl(int (*intor)(), int (*fprescreen)(), + double *eri, double *buf, int comp, int ishp, int jshp, + int *shls_slice, int *ao_loc, CINTOpt *cintopt, + int *atm, int natm, int *bas, int nbas, double *env) +{ + int ish0 = shls_slice[0]; + int ish1 = shls_slice[1]; + int jsh0 = shls_slice[2]; + int jsh1 = shls_slice[3]; + int ksh0 = shls_slice[4]; + int ksh1 = shls_slice[5]; + int lsh0 = shls_slice[6]; + + int ni = ao_loc[ish1] - ao_loc[ish0]; + int nj = ao_loc[jsh1] - ao_loc[jsh0]; + int nk = ao_loc[ksh1] - ao_loc[ksh0]; + + size_t nij = ni * nj; + size_t nkl = nk * (nk+1) / 2; + size_t neri = nij * nkl; + + int ish = ishp + ish0; + int jsh = jshp + jsh0; + int i0 = ao_loc[ish] - ao_loc[ish0]; + int j0 = ao_loc[jsh] - ao_loc[jsh0]; + eri += nkl * (i0 * nj + j0); + + int di = ao_loc[ish+1] - ao_loc[ish]; + int dj = ao_loc[jsh+1] - ao_loc[jsh]; + int dij = di * dj; + int k0, l0, dk, dl, dijk, dijkl; + int i, j, k, l, icomp; + int ksh, lsh, kshp, lshp; + int shls[4]; + double *eri0, *peri, *buf0, *pbuf, *cache; + + shls[0] = ish; + shls[1] = jsh; + + for (kshp = 0; kshp < ksh1-ksh0; kshp++) { + for (lshp = 0; lshp <= kshp; lshp++) { + ksh = kshp + ksh0; + lsh = lshp + lsh0; + shls[2] = ksh; + shls[3] = lsh; + k0 = ao_loc[ksh] - ao_loc[ksh0]; + l0 = ao_loc[lsh] - ao_loc[lsh0]; + dk = ao_loc[ksh+1] - ao_loc[ksh]; + dl = ao_loc[lsh+1] - ao_loc[lsh]; + dijk = dij * dk; + dijkl = dijk * dl; + cache = buf + dijkl * comp; + if ((*fprescreen)(shls, atm, bas, env) && + (*intor)(buf, NULL, shls, atm, natm, bas, nbas, env, cintopt, cache)) { + eri0 = eri + k0*(k0+1)/2+l0; + buf0 = buf; + for (icomp = 0; icomp < comp; icomp++) { + if (kshp > lshp) { + for (i = 0; i < di; i++) { + for (j = 0; j < dj; j++) { + peri = eri0 + nkl*(i*nj+j); + for (k = 0; k < dk; k++, peri+=k0+k) { + for (pbuf = buf0 + k*dij + j*di + i, + l = 0; l < dl; l++) { + peri[l] = pbuf[l*dijk]; + } } + } } + } else { + for (i = 0; i < di; i++) { + for (j = 0; j < dj; j++) { + peri = eri0 + nkl*(i*nj+j); + for (k = 0; k < dk; k++, peri+=k0+k) { + for (pbuf = buf0 + k*dij + j*di + i, + l = 0; l <= k; l++) { + peri[l] = pbuf[l*dijk]; + } } + } } + } + buf0 += dijkl; + eri0 += neri; + } + } else { + eri0 = eri + k0*(k0+1)/2+l0; + for (icomp = 0; icomp < comp; icomp++) { + if (kshp > lshp) { + for (i = 0; i < di; i++) { + for (j = 0; j < dj; j++) { + peri = eri0 + nkl*(i*nj+j); + for (k = 0; k < dk; k++, peri+=k0+k) { + for (l = 0; l < dl; l++) { + peri[l] = 0; + } } + } } + } else { + for (i = 0; i < di; i++) { + for (j = 0; j < dj; j++) { + peri = eri0 + nkl*(i*nj+j); + for (k = 0; k < dk; k++, peri+=k0+k) { + for (l = 0; l <= k; l++) { + peri[l] = 0; + } } + } } + } + eri0 += neri; + } + } + } } +} + +void GTOnr2e_fill_s4(int (*intor)(), int (*fprescreen)(), + double *eri, double *buf, int comp, int ishp, int jshp, + int *shls_slice, int *ao_loc, CINTOpt *cintopt, + int *atm, int natm, int *bas, int nbas, double *env) +{ + if (ishp < jshp) { + return; + } + + int ish0 = shls_slice[0]; + int ish1 = shls_slice[1]; + int jsh0 = shls_slice[2]; + + int ksh0 = shls_slice[4]; + int ksh1 = shls_slice[5]; + int lsh0 = shls_slice[6]; + + int ni = ao_loc[ish1] - ao_loc[ish0]; + + int nk = ao_loc[ksh1] - ao_loc[ksh0]; + + size_t nij = ni * (ni+1) / 2; + size_t nkl = nk * (nk+1) / 2; + size_t neri = nij * nkl; + + int ish = ishp + ish0; + int jsh = jshp + jsh0; + int i0 = ao_loc[ish] - ao_loc[ish0]; + int j0 = ao_loc[jsh] - ao_loc[jsh0]; + eri += nkl * (i0*(i0+1)/2 + j0); + + int di = ao_loc[ish+1] - ao_loc[ish]; + int dj = ao_loc[jsh+1] - ao_loc[jsh]; + int dij = di * dj; + int k0, l0, dk, dl, dijk, dijkl; + int i, j, k, l, icomp; + int ksh, lsh, kshp, lshp; + int shls[4]; + double *eri0, *peri0, *peri, *buf0, *pbuf, *cache; + + shls[0] = ish; + shls[1] = jsh; + + for (kshp = 0; kshp < ksh1-ksh0; kshp++) { + for (lshp = 0; lshp <= kshp; lshp++) { + ksh = kshp + ksh0; + lsh = lshp + lsh0; + shls[2] = ksh; + shls[3] = lsh; + k0 = ao_loc[ksh] - ao_loc[ksh0]; + l0 = ao_loc[lsh] - ao_loc[lsh0]; + dk = ao_loc[ksh+1] - ao_loc[ksh]; + dl = ao_loc[lsh+1] - ao_loc[lsh]; + dijk = dij * dk; + dijkl = dijk * dl; + cache = buf + dijkl * comp; + if ((*fprescreen)(shls, atm, bas, env) && + (*intor)(buf, NULL, shls, atm, natm, bas, nbas, env, cintopt, cache)) { + eri0 = eri + k0*(k0+1)/2+l0; + buf0 = buf; + for (icomp = 0; icomp < comp; icomp++) { + peri0 = eri0; + if (kshp > lshp && ishp > jshp) { + for (i = 0; i < di; i++, peri0+=nkl*(i0+i)) { + for (j = 0; j < dj; j++) { + peri = peri0 + nkl*j; + for (k = 0; k < dk; k++, peri+=k0+k) { + for (pbuf = buf0 + k*dij + j*di + i, + l = 0; l < dl; l++) { + peri[l] = pbuf[l*dijk]; + } } + } } + } else if (ish > jsh) { + for (i = 0; i < di; i++, peri0+=nkl*(i0+i)) { + for (j = 0; j < dj; j++) { + peri = peri0 + nkl*j; + for (k = 0; k < dk; k++, peri+=k0+k) { + for (pbuf = buf0 + k*dij + j*di + i, + l = 0; l <= k; l++) { + peri[l] = pbuf[l*dijk]; + } } + } } + } else if (ksh > lsh) { + for (i = 0; i < di; i++, peri0+=nkl*(i0+i)) { + for (j = 0; j <= i; j++) { + peri = peri0 + nkl*j; + for (k = 0; k < dk; k++, peri+=k0+k) { + for (pbuf = buf0 + k*dij + j*di + i, + l = 0; l < dl; l++) { + peri[l] = pbuf[l*dijk]; + } } + } } + } else { + for (i = 0; i < di; i++, peri0+=nkl*(i0+i)) { + for (j = 0; j <= i; j++) { + peri = peri0 + nkl*j; + for (k = 0; k < dk; k++, peri+=k0+k) { + for (pbuf = buf0 + k*dij + j*di + i, + l = 0; l <= k; l++) { + peri[l] = pbuf[l*dijk]; + } } + } } + } + buf0 += dijkl; + eri0 += neri; + } + } else { + eri0 = eri + k0*(k0+1)/2+l0; + buf0 = buf; + for (icomp = 0; icomp < comp; icomp++) { + peri0 = eri0; + if (kshp > lshp && ishp > jshp) { + for (i = 0; i < di; i++, peri0+=nkl*(i0+i)) { + for (j = 0; j < dj; j++) { + peri = peri0 + nkl*j; + for (k = 0; k < dk; k++, peri+=k0+k) { + for (l = 0; l < dl; l++) { + peri[l] = 0; + } } + } } + } else if (ish > jsh) { + for (i = 0; i < di; i++, peri0+=nkl*(i0+i)) { + for (j = 0; j < dj; j++) { + peri = peri0 + nkl*j; + for (k = 0; k < dk; k++, peri+=k0+k) { + for (l = 0; l <= k; l++) { + peri[l] = 0; + } } + } } + } else if (ksh > lsh) { + for (i = 0; i < di; i++, peri0+=nkl*(i0+i)) { + for (j = 0; j <= i; j++) { + peri = peri0 + nkl*j; + for (k = 0; k < dk; k++, peri+=k0+k) { + for (l = 0; l < dl; l++) { + peri[l] = 0; + } } + } } + } else { + for (i = 0; i < di; i++, peri0+=nkl*(i0+i)) { + for (j = 0; j <= i; j++) { + peri = peri0 + nkl*j; + for (k = 0; k < dk; k++, peri+=k0+k) { + for (l = 0; l <= k; l++) { + peri[l] = 0; + } } + } } + } + eri0 += neri; + } + } + } } +} + +static int no_prescreen() +{ + return 1; +} + +void GTOnr2e_fill_drv(int (*intor)(), void (*fill)(), int (*fprescreen)(), + double *eri, int comp, + int *shls_slice, int *ao_loc, CINTOpt *cintopt, + int *atm, int natm, int *bas, int nbas, double *env) +{ + if (fprescreen == NULL) { + fprescreen = no_prescreen; + } + + const int ish0 = shls_slice[0]; + const int ish1 = shls_slice[1]; + const int jsh0 = shls_slice[2]; + const int jsh1 = shls_slice[3]; + const int nish = ish1 - ish0; + const int njsh = jsh1 - jsh0; + const int di = GTOmax_shell_dim(ao_loc, shls_slice, 4); + const int cache_size = GTOmax_cache_size(intor, shls_slice, 4, + atm, natm, bas, nbas, env); + +#pragma omp parallel +{ + int ij, i, j; + double *buf = malloc(sizeof(double) * (di*di*di*di*comp + cache_size)); +#pragma omp for nowait schedule(dynamic) + for (ij = 0; ij < nish*njsh; ij++) { + i = ij / njsh; + j = ij % njsh; + (*fill)(intor, fprescreen, eri, buf, comp, i, j, shls_slice, + ao_loc, cintopt, atm, natm, bas, nbas, env); + } + free(buf); +} +} + + diff --git a/pyscf_ipu/electron_repulsion/grad/grad.py b/pyscf_ipu/electron_repulsion/grad/grad.py index baa1f2c..ce8b507 100644 --- a/pyscf_ipu/electron_repulsion/grad/grad.py +++ b/pyscf_ipu/electron_repulsion/grad/grad.py @@ -4,7 +4,8 @@ import ctypes import numpy from pyscf import lib -libcgto = lib.load_library('libcgto') + +libcgto = numpy.ctypeslib.load_library("grad.so", "") ANG_OF = 1 NPRIM_OF = 2 @@ -16,7 +17,6 @@ NGRIDS = 11 PTR_GRIDS = 12 - def make_loc(bas, key): if 'cart' in key: l = bas[:,ANG_OF] diff --git a/pyscf_ipu/electron_repulsion/grad/grad.sh b/pyscf_ipu/electron_repulsion/grad/grad.sh new file mode 100755 index 0000000..0e0ba7b --- /dev/null +++ b/pyscf_ipu/electron_repulsion/grad/grad.sh @@ -0,0 +1,7 @@ +clear +rm gen.so + +cc grad.c -shared -fpic -o grad.so +echo "Done compiling. Calling C code from python. " + +python grad.py From 610d64fb8bbbac04484be0db9f22f14cfe870cc5 Mon Sep 17 00:00:00 2001 From: alexandermath Date: Thu, 21 Sep 2023 08:15:11 +0000 Subject: [PATCH 04/27] work --- pyscf_ipu/electron_repulsion/grad/grad.c | 3 +-- pyscf_ipu/electron_repulsion/grad/grad.py | 28 +++++++++++++++++++++++ pyscf_ipu/electron_repulsion/grad/grad.sh | 4 ++-- 3 files changed, 31 insertions(+), 4 deletions(-) diff --git a/pyscf_ipu/electron_repulsion/grad/grad.c b/pyscf_ipu/electron_repulsion/grad/grad.c index 0524848..762249f 100644 --- a/pyscf_ipu/electron_repulsion/grad/grad.c +++ b/pyscf_ipu/electron_repulsion/grad/grad.c @@ -1,5 +1,5 @@ #include -#include +//#include #define CINT_VERSION 6.0.0 #define CINT_SOVERSION @cint_SOVERSION @@ -23884,4 +23884,3 @@ void GTOnr2e_fill_drv(int (*intor)(), void (*fill)(), int (*fprescreen)(), } } - diff --git a/pyscf_ipu/electron_repulsion/grad/grad.py b/pyscf_ipu/electron_repulsion/grad/grad.py index ce8b507..95a241d 100644 --- a/pyscf_ipu/electron_repulsion/grad/grad.py +++ b/pyscf_ipu/electron_repulsion/grad/grad.py @@ -59,6 +59,9 @@ def getints4c(intor_name, atm, bas, env, N, shls_slice=None, comp=1, env.ctypes.data_as(ctypes.c_void_p)) return out + + + mol = pyscf.gto.Mole(atom="C 0 0 0; C 0 0 1;", basis="sto3g") mol.build() @@ -69,3 +72,28 @@ def getints4c(intor_name, atm, bas, env, N, shls_slice=None, comp=1, assert np.allclose(truth, us ) print("PASSED") +input() + +from functools import partial +import os.path as osp +import jax +import jax.numpy as jnp +@partial(jax.jit, backend="ipu") +def grad(a): + from tessellate_ipu import create_ipu_tile_primitive, ipu_cycle_count, tile_map, tile_put_sharded, tile_put_replicated + vertex_filename = osp.join(osp.dirname(__file__), "grad.cpp") + grad = create_ipu_tile_primitive( + "Grad" , + "Grad" , + inputs=["n"], + outputs={"out": 0}, + gp_filename=vertex_filename, + perf_estimate=100, + ) + a= tile_put_replicated(jnp.array(a, dtype=jnp.float32), (1,3,7)) + + value = tile_map(grad, a) + + return value.array + +print(grad(123.7)) \ No newline at end of file diff --git a/pyscf_ipu/electron_repulsion/grad/grad.sh b/pyscf_ipu/electron_repulsion/grad/grad.sh index 0e0ba7b..9ee2ddd 100755 --- a/pyscf_ipu/electron_repulsion/grad/grad.sh +++ b/pyscf_ipu/electron_repulsion/grad/grad.sh @@ -1,7 +1,7 @@ clear -rm gen.so +rm grad.so -cc grad.c -shared -fpic -o grad.so +cc grad.c -shared -fpic -o grad.so -lpoplar -lpoputil -fpermissive echo "Done compiling. Calling C code from python. " python grad.py From 93cc525dde149a22971ca1b445c7b08770ec02f0 Mon Sep 17 00:00:00 2001 From: alexandermath Date: Thu, 21 Sep 2023 14:39:22 +0000 Subject: [PATCH 05/27] adding all integrals --- pyscf_ipu/electron_repulsion/grad/_libcint.c | 29060 +++++++++++++++++ pyscf_ipu/electron_repulsion/grad/libcint.py | 188 + pyscf_ipu/electron_repulsion/grad/libcint.sh | 7 + 3 files changed, 29255 insertions(+) create mode 100644 pyscf_ipu/electron_repulsion/grad/_libcint.c create mode 100644 pyscf_ipu/electron_repulsion/grad/libcint.py create mode 100755 pyscf_ipu/electron_repulsion/grad/libcint.sh diff --git a/pyscf_ipu/electron_repulsion/grad/_libcint.c b/pyscf_ipu/electron_repulsion/grad/_libcint.c new file mode 100644 index 0000000..53a2273 --- /dev/null +++ b/pyscf_ipu/electron_repulsion/grad/_libcint.c @@ -0,0 +1,29060 @@ +// cint1e.c +/* + * Copyright (C) 2013- Qiming Sun + * + * basic cGTO integrals + */ + +#include +#include +/* + * Copyright (C) 2013 Qiming Sun + * + * basic cGTO function + */ + +/* + * Copyright (C) 2013- Qiming Sun + * + * Parameters and function signature for libcint. + */ + +#define CINT_VERSION 6.0.0 +#define CINT_SOVERSION @cint_SOVERSION + +/* #undef I8 */ +#ifdef I8 +#include +#define FINT int64_t +#else +#define FINT int +#endif + +/* #undef CACHE_SIZE_I8 */ +#ifdef CACHE_SIZE_I8 +#include +#define CACHE_SIZE_T int64_t +#else +#define CACHE_SIZE_T FINT +#endif + +// global parameters in env +// Overall cutoff for integral prescreening, value needs to be ~ln(threshold) +#define PTR_EXPCUTOFF 0 +// R_C of (r-R_C) in dipole, GIAO operators +#define PTR_COMMON_ORIG 1 +// R_O in 1/|r-R_O| +#define PTR_RINV_ORIG 4 +// ZETA parameter for Gaussian charge distribution (Gaussian nuclear model) +#define PTR_RINV_ZETA 7 +// omega parameter in range-separated coulomb operator +// LR interaction: erf(omega*r12)/r12 if omega > 0 +// SR interaction: erfc(omega*r12)/r12 if omega < 0 +#define PTR_RANGE_OMEGA 8 +// Yukawa potential and Slater-type geminal e^{-zeta r} +#define PTR_F12_ZETA 9 +// Gaussian type geminal e^{-zeta r^2} +#define PTR_GTG_ZETA 10 +#define NGRIDS 11 +#define PTR_GRIDS 12 +#define PTR_ENV_START 20 + +// slots of atm +#define CHARGE_OF 0 +#define PTR_COORD 1 +#define NUC_MOD_OF 2 +#define PTR_ZETA 3 +#define PTR_FRAC_CHARGE 4 +#define RESERVE_ATMSLOT 5 +#define ATM_SLOTS 6 + +// slots of bas +#define ATOM_OF 0 +#define ANG_OF 1 +#define NPRIM_OF 2 +#define NCTR_OF 3 +#define KAPPA_OF 4 +#define PTR_EXP 5 +#define PTR_COEFF 6 +#define RESERVE_BASLOT 7 +#define BAS_SLOTS 8 + +// slots of gout +#define POSX 0 +#define POSY 1 +#define POSZ 2 +#define POS1 3 +// For 2-electron integral with two spin operators +// SIGMA1X * SIGMA2X 0 +// SIGMA1Y * SIGMA2X 1 +// SIGMA1Z * SIGMA2X 2 +// I1_2x2 * SIGMA2X 3 +// SIGMA1X * SIGMA2Y 4 +// SIGMA1Y * SIGMA2Y 5 +// SIGMA1Z * SIGMA2Y 6 +// I1_2x2 * SIGMA2Y 7 +// SIGMA1X * SIGMA2Z 8 +// SIGMA1Y * SIGMA2Z 9 +// SIGMA1Z * SIGMA2Z 10 +// I1_2x2 * SIGMA2Z 11 +// SIGMA1X * I2_2x2 12 +// SIGMA1Y * I2_2x2 13 +// SIGMA1Z * I2_2x2 14 +// I1_2x2 * I2_2x2 15 +#define POSXX 0 +#define POSYX 1 +#define POSZX 2 +#define POS1X 3 +#define POSXY 4 +#define POSYY 5 +#define POSZY 6 +#define POS1Y 7 +#define POSXZ 8 +#define POSYZ 9 +#define POSZZ 10 +#define POS1Z 11 +#define POSX1 12 +#define POSY1 13 +#define POSZ1 14 +#define POS11 15 + +// tensor +#define TSRX 0 +#define TSRY 1 +#define TSRZ 2 +#define TSRXX 0 +#define TSRXY 1 +#define TSRXZ 2 +#define TSRYX 3 +#define TSRYY 4 +#define TSRYZ 5 +#define TSRZX 6 +#define TSRZY 7 +#define TSRZZ 8 + +// other boundaries +#define MXRYSROOTS 32 // > ANG_MAX*2+1 for 4c2e +#define ANG_MAX 15 // l = 0..15 +#define LMAX1 16 // > ANG_MAX +#define CART_MAX 136 // > (ANG_MAX*(ANG_MAX+1)/2) +#define SHLS_MAX 1048576 +#define NPRIM_MAX 64 +#define NCTR_MAX 64 + +#define POINT_NUC 1 +#define GAUSSIAN_NUC 2 +#define FRAC_CHARGE_NUC 3 + +#define bas(SLOT,I) bas[BAS_SLOTS * (I) + (SLOT)] +#define atm(SLOT,I) atm[ATM_SLOTS * (I) + (SLOT)] + +#if !defined HAVE_DEFINED_CINTOPT_H +#define HAVE_DEFINED_CINTOPT_H +typedef struct { + double rij[3]; + double eij; + double cceij; +} PairData; +typedef struct { + FINT **index_xyz_array; // LMAX1**4 pointers to index_xyz + FINT **non0ctr; + FINT **sortedidx; + FINT nbas; + double **log_max_coeff; + PairData **pairdata; // NULL indicates not-initialized, NO_VALUE can be skipped +} CINTOpt; + +// Add this macro def to make pyscf compatible with both v4 and v5 +#define HAVE_DEFINED_CINTENVVARS_H +typedef struct { + FINT *atm; + FINT *bas; + double *env; + FINT *shls; + FINT natm; + FINT nbas; + + FINT i_l; + FINT j_l; + FINT k_l; + FINT l_l; + FINT nfi; // number of cartesian components + FINT nfj; + // in int1e_grids, the grids_offset and the number of grids + union {FINT nfk; FINT grids_offset;}; + union {FINT nfl; FINT ngrids;}; + FINT nf; // = nfi*nfj*nfk*nfl; + FINT rys_order; // = nrys_roots for regular ERIs. can be nrys_roots/2 for SR ERIs + FINT x_ctr[4]; + + FINT gbits; + FINT ncomp_e1; // = 1 if spin free, = 4 when spin included, it + FINT ncomp_e2; // corresponds to POSX,POSY,POSZ,POS1, see cint.h + FINT ncomp_tensor; // e.g. = 3 for gradients + + /* values may diff based on the g0_2d4d algorithm */ + FINT li_ceil; // power of x, == i_l if nabla is involved, otherwise == i_l + FINT lj_ceil; + FINT lk_ceil; + FINT ll_ceil; + FINT g_stride_i; // nrys_roots * shift of (i++,k,l,j) + FINT g_stride_k; // nrys_roots * shift of (i,k++,l,j) + FINT g_stride_l; // nrys_roots * shift of (i,k,l++,j) + FINT g_stride_j; // nrys_roots * shift of (i,k,l,j++) + FINT nrys_roots; + FINT g_size; // ref to cint2e.c g = malloc(sizeof(double)*g_size) + + FINT g2d_ijmax; + FINT g2d_klmax; + double common_factor; + double expcutoff; + double rirj[3]; // diff by sign in different g0_2d4d algorithm + double rkrl[3]; + double *rx_in_rijrx; + double *rx_in_rklrx; + + double *ri; + double *rj; + double *rk; + // in int2e or int3c2e, the coordinates of the fourth shell + // in int1e_grids, the pointer for the grids coordinates + union {double *rl; double *grids;}; + + FINT (*f_g0_2e)(); + void (*f_g0_2d4d)(); + void (*f_gout)(); + CINTOpt *opt; + + /* values are assigned during calculation */ + int *idx; + double ai[1]; + double aj[1]; + double ak[1]; + double al[1]; + double fac[1]; + double rij[3]; + double rkl[3]; +} CINTEnvVars; +#endif + +FINT CINTlen_cart(const FINT l); +FINT CINTlen_spinor(const FINT bas_id, const FINT *bas); + +FINT CINTcgtos_cart(const FINT bas_id, const FINT *bas); +FINT CINTcgtos_spheric(const FINT bas_id, const FINT *bas); +FINT CINTcgtos_spinor(const FINT bas_id, const FINT *bas); +FINT CINTcgto_cart(const FINT bas_id, const FINT *bas); +FINT CINTcgto_spheric(const FINT bas_id, const FINT *bas); +FINT CINTcgto_spinor(const FINT bas_id, const FINT *bas); + +FINT CINTtot_pgto_spheric(const FINT *bas, const FINT nbas); +FINT CINTtot_pgto_spinor(const FINT *bas, const FINT nbas); + +FINT CINTtot_cgto_cart(const FINT *bas, const FINT nbas); +FINT CINTtot_cgto_spheric(const FINT *bas, const FINT nbas); +FINT CINTtot_cgto_spinor(const FINT *bas, const FINT nbas); + +void CINTshells_cart_offset(FINT ao_loc[], const FINT *bas, const FINT nbas); +void CINTshells_spheric_offset(FINT ao_loc[], const FINT *bas, const FINT nbas); +void CINTshells_spinor_offset(FINT ao_loc[], const FINT *bas, const FINT nbas); + +double *CINTc2s_bra_sph(double *sph, FINT nket, double *cart, FINT l); +double *CINTc2s_ket_sph(double *sph, FINT nket, double *cart, FINT l); +double *CINTc2s_ket_sph1(double *sph, double *cart, FINT lds, FINT ldc, FINT l); + +double CINTgto_norm(FINT n, double a); + +void CINTinit_2e_optimizer(CINTOpt **opt, FINT *atm, FINT natm, + FINT *bas, FINT nbas, double *env); +void CINTinit_optimizer(CINTOpt **opt, FINT *atm, FINT natm, + FINT *bas, FINT nbas, double *env); +void CINTdel_2e_optimizer(CINTOpt **opt); +void CINTdel_optimizer(CINTOpt **opt); + +FINT cint2e_cart(double *opijkl, FINT *shls, + FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, + CINTOpt *opt); +void cint2e_cart_optimizer(CINTOpt **opt, FINT *atm, FINT natm, + FINT *bas, FINT nbas, double *env); +FINT cint2e_sph(double *opijkl, FINT *shls, + FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, + CINTOpt *opt); +void cint2e_sph_optimizer(CINTOpt **opt, FINT *atm, FINT natm, + FINT *bas, FINT nbas, double *env); +FINT cint2e(double *opijkl, FINT *shls, + FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, + CINTOpt *opt); +void cint2e_optimizer(CINTOpt **opt, FINT *atm, FINT natm, + FINT *bas, FINT nbas, double *env); + +#ifndef __cplusplus +#include + +void CINTc2s_ket_spinor_sf1(double complex *gspa, double complex *gspb, double *gcart, + FINT lds, FINT ldc, FINT nctr, FINT l, FINT kappa); +void CINTc2s_iket_spinor_sf1(double complex *gspa, double complex *gspb, double *gcart, + FINT lds, FINT ldc, FINT nctr, FINT l, FINT kappa); +void CINTc2s_ket_spinor_si1(double complex *gspa, double complex *gspb, double *gcart, + FINT lds, FINT ldc, FINT nctr, FINT l, FINT kappa); +void CINTc2s_iket_spinor_si1(double complex *gspa, double complex *gspb, double *gcart, + FINT lds, FINT ldc, FINT nctr, FINT l, FINT kappa); +#endif + +#define HAVE_EXPL +#define HAVE_SQRTL +/* #undef HAVE_FABSL */ + +#define HAVE_QUADMATH_H + +/* #undef WITH_RANGE_COULOMB */ + +#ifndef M_PI +#define M_PI 3.1415926535897932384626433832795028 +#endif +#define SQRTPI 1.7724538509055160272981674833411451 + +// ng[*] +#define IINC 0 +#define JINC 1 +#define KINC 2 +#define LINC 3 +#define GSHIFT 4 +#define POS_E1 5 +#define POS_E2 6 +#define SLOT_RYS_ROOTS 6 +#define TENSOR 7 + +#define EXPCUTOFF 60 +#ifndef MIN_EXPCUTOFF +// ~ 1e-15 +#define MIN_EXPCUTOFF 40 +#endif + +#define OF_CMPLX 2 + +#define GRID_BLKSIZE 104 + +FINT CINTlen_cart(const FINT l); +FINT CINTlen_spinor(const FINT bas_id, const FINT *bas); + +FINT CINTcgtos_cart(const FINT bas_id, const FINT *bas); +FINT CINTcgtos_spheric(const FINT bas_id, const FINT *bas); +FINT CINTcgtos_spinor(const FINT bas_id, const FINT *bas); +FINT CINTcgto_cart(const FINT bas_id, const FINT *bas); +FINT CINTcgto_spheric(const FINT bas_id, const FINT *bas); +FINT CINTcgto_spinor(const FINT bas_id, const FINT *bas); + +FINT CINTtot_pgto_spheric(const FINT *bas, const FINT nbas); +FINT CINTtot_pgto_spinor(const FINT *bas, const FINT nbas); + +FINT CINTtot_cgto_cart(const FINT *bas, const FINT nbas); +FINT CINTtot_cgto_spheric(const FINT *bas, const FINT nbas); +FINT CINTtot_cgto_spinor(const FINT *bas, const FINT nbas); + +void CINTshells_cart_offset(FINT ao_loc[], const FINT *bas, const FINT nbas); +void CINTshells_spheric_offset(FINT ao_loc[], const FINT *bas, const FINT nbas); +void CINTshells_spinor_offset(FINT ao_loc[], const FINT *bas, const FINT nbas); + +void CINTcart_comp(FINT *nx, FINT *ny, FINT *nz, const FINT lmax); + +/* + * Copyright (C) 2013 Qiming Sun + */ + +#define NOVALUE ((void *)0xffffffffffffffffuL) +#define MAX_PGTO_FOR_PAIRDATA 2048 + +void CINTinit_2e_optimizer(CINTOpt **opt, FINT *atm, FINT natm, + FINT *bas, FINT nbas, double *env); +void CINTinit_optimizer(CINTOpt **opt, FINT *atm, FINT natm, + FINT *bas, FINT nbas, double *env); +void CINTdel_2e_optimizer(CINTOpt **opt); +void CINTdel_optimizer(CINTOpt **opt); +void CINTdel_pairdata_optimizer(CINTOpt *cintopt); +void CINTOpt_log_max_pgto_coeff(double *log_maxc, double *coeff, FINT nprim, FINT nctr); +void CINTOpt_set_log_maxc(CINTOpt *opt, FINT *atm, FINT natm, + FINT *bas, FINT nbas, double *env); +void CINTOpt_setij(CINTOpt *opt, FINT *ng, + FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env); +void CINTOpt_non0coeff_byshell(FINT *sortedidx, FINT *non0ctr, double *ci, + FINT iprim, FINT ictr); +void CINTOpt_set_non0coeff(CINTOpt *opt, FINT *atm, FINT natm, + FINT *bas, FINT nbas, double *env); +FINT CINTset_pairdata(PairData *pairdata, double *ai, double *aj, double *ri, double *rj, + double *log_maxci, double *log_maxcj, + FINT li_ceil, FINT lj_ceil, FINT iprim, FINT jprim, + double rr_ij, double expcutoff, double *env); + +void CINTOpt_4cindex_xyz(CINTOpt *opt, FINT *ng, + FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env); +void CINTOpt_3cindex_xyz(CINTOpt *opt, FINT *ng, + FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env); +void CINTOpt_2cindex_xyz(CINTOpt *opt, FINT *ng, + FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env); +void CINTOpt_3c1eindex_xyz(CINTOpt *opt, FINT *ng, + FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env); + +// optimizer examples +void CINTno_optimizer(CINTOpt **opt, FINT *atm, FINT natm, + FINT *bas, FINT nbas, double *env); +void CINTall_1e_optimizer(CINTOpt **opt, FINT *ng, + FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env); +void CINTall_2e_optimizer(CINTOpt **opt, FINT *ng, + FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env); +void CINTall_3c2e_optimizer(CINTOpt **opt, FINT *ng, + FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env); +void CINTall_2c2e_optimizer(CINTOpt **opt, FINT *ng, + FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env); +void CINTall_3c1e_optimizer(CINTOpt **opt, FINT *ng, + FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env); +void CINTall_1e_grids_optimizer(CINTOpt **opt, FINT *ng, + FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env); + +#ifdef WITH_F12 +void CINTall_2e_stg_optimizer(CINTOpt **opt, FINT *ng, + FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env); +#endif + +#ifndef HAVE_DEFINED_APPROX_LOG +#define HAVE_DEFINED_APPROX_LOG +#ifdef __X86__ +//// little endian on x86 +//typedef union { +// double d; +// unsigned short s[4]; +//} type_IEEE754; +//// ~4 times faster than built-in log +//static inline double approx_log(double x) +//{ +// type_IEEE754 y; +// y.d = x; +// return ((y.s[3] >> 4) - 1023 + 1) * 0.693145751953125; +//} +#define approx_log log +#else +#define approx_log log +#endif +#endif + +/* + * Copyright (C) 2013- Qiming Sun + * + */ + +void CINTinit_int1e_EnvVars(CINTEnvVars *envs, FINT *ng, FINT *shls, + FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env); +void CINTinit_int3c1e_EnvVars(CINTEnvVars *envs, FINT *ng, FINT *shls, + FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env); + +void CINTg1e_index_xyz(FINT *idx, CINTEnvVars *envs); + +FINT CINTg1e_ovlp(double *g, CINTEnvVars *envs); + +FINT CINTg1e_nuc(double *g, CINTEnvVars *envs, FINT nuc_id); + +void CINTnabla1i_1e(double *f, double *g, + FINT li, FINT lj, FINT lk, CINTEnvVars *envs); + +void CINTnabla1j_1e(double *f, double *g, + FINT li, FINT lj, FINT lk, CINTEnvVars *envs); + +void CINTnabla1k_1e(double *f, double *g, + FINT li, FINT lj, FINT lk, CINTEnvVars *envs); + +void CINTx1i_1e(double *f, double *g, double ri[3], + FINT li, FINT lj, FINT lk, CINTEnvVars *envs); + +void CINTx1j_1e(double *f, double *g, double rj[3], + FINT li, FINT lj, FINT lk, CINTEnvVars *envs); + +void CINTx1k_1e(double *f, double *g, double rk[3], + FINT li, FINT lj, FINT lk, CINTEnvVars *envs); + +void CINTprim_to_ctr(double *gc, FINT nf, double *gp, + FINT inc, FINT nprim, + FINT nctr, double *pcoeff); + +double CINTcommon_fac_sp(FINT l); + +void CINTprim_to_ctr_0(double *gc, double *gp, double *coeff, size_t nf, + FINT nprim, FINT nctr, FINT non0ctr, FINT *sortedidx); +void CINTprim_to_ctr_1(double *gc, double *gp, double *coeff, size_t nf, + FINT nprim, FINT nctr, FINT non0ctr, FINT *sortedidx); + +#define G1E_D_I(f, g, li, lj, lk) CINTnabla1i_1e(f, g, li, lj, lk, envs) +#define G1E_D_J(f, g, li, lj, lk) CINTnabla1j_1e(f, g, li, lj, lk, envs) +#define G1E_D_K(f, g, li, lj, lk) CINTnabla1k_1e(f, g, li, lj, lk, envs) +/* r-R_0, R_0 is (0,0,0) */ +#define G1E_R0I(f, g, li, lj, lk) CINTx1i_1e(f, g, envs->ri, li, lj, lk, envs) +#define G1E_R0J(f, g, li, lj, lk) CINTx1j_1e(f, g, envs->rj, li, lj, lk, envs) +#define G1E_R0K(f, g, li, lj, lk) CINTx1k_1e(f, g, envs->rk, li, lj, lk, envs) +/* r-R_C, R_C is common origin */ +#define G1E_RCI(f, g, li, lj, lk) CINTx1i_1e(f, g, dri, li, lj, lk, envs) +#define G1E_RCJ(f, g, li, lj, lk) CINTx1j_1e(f, g, drj, li, lj, lk, envs) +#define G1E_RCK(f, g, li, lj, lk) CINTx1k_1e(f, g, drk, li, lj, lk, envs) +/* origin from center of each basis + * x1[ij]_1e(f, g, ng, li, lj, 0d0) */ +#define G1E_R_I(f, g, li, lj, lk) f = g + envs->g_stride_i +#define G1E_R_J(f, g, li, lj, lk) f = g + envs->g_stride_j +#define G1E_R_K(f, g, li, lj, lk) f = g + envs->g_stride_k + +/* + * Copyright (C) 2013 Qiming Sun + * + */ + +#include + +FINT CINT1e_loop(double *gctr, CINTEnvVars *envs, double *cache, FINT int1e_type); + +CACHE_SIZE_T CINT1e_drv(double *out, FINT *dims, CINTEnvVars *envs, + double *cache, void (*f_c2s)(), FINT int1e_type); + +CACHE_SIZE_T CINT1e_spinor_drv(double complex *out, FINT *dims, CINTEnvVars *envs, + double *cache, void (*f_c2s)(), FINT int1e_type); + +double CINTnuc_mod(double aij, FINT nuc_id, FINT *atm, double *env); + +CACHE_SIZE_T int1e_cache_size(CINTEnvVars *envs); + +CACHE_SIZE_T CINT3c1e_drv(double *out, FINT *dims, CINTEnvVars *envs, CINTOpt *opt, + double *cache, void (*f_e1_c2s)(), FINT int_type, FINT is_ssc); +CACHE_SIZE_T CINT3c1e_spinor_drv(double complex *out, FINT *dims, CINTEnvVars *envs, CINTOpt *opt, + double *cache, void (*f_e1_c2s)(), FINT int_type, FINT is_ssc); + +#define INT1E_TYPE_OVLP 0 +#define INT1E_TYPE_RINV 1 +#define INT1E_TYPE_NUC 2 + +CACHE_SIZE_T CINT1e_grids_spinor_drv(double complex *out, FINT *dims, CINTEnvVars *envs, + double *cache, void (*f_c2s)()); +CACHE_SIZE_T CINT1e_grids_drv(double *out, FINT *dims, CINTEnvVars *envs, + double *cache, void (*f_c2s)()); + +/* + * Copyright (C) 2013 Qiming Sun + * + * basic functions + */ + +#include + +/* + * Copyright (C) 2013 Qiming Sun + * + * blas interface and blas-like functions + */ + +#if defined __cplusplus +extern "C" { +#endif +#include + +void CINTdset0(FINT n, double *x); +void CINTdaxpy2v(const FINT n, double a, double *x, double *y, double *v); +void CINTdmat_transpose(double *a_t, double *a, FINT m, FINT n); +void CINTdplus_transpose(double *a_t, double *a, FINT m, FINT n); +void CINTzmat_transpose(double complex *a_t, double complex *a, FINT m, FINT n); +void CINTzmat_dagger(double complex *a_c, double complex *a, FINT m, FINT n); + +void CINTdgemm_NN(FINT m, FINT n, FINT k, + double *a, double *b, double *c); +void CINTdgemm_NN1(FINT m, FINT n, FINT k, + double *a, double *b, double *c, FINT ldc); +void CINTdgemm_TN(FINT m, FINT n, FINT k, + double *a, double *b, double *c); +void CINTdgemm_NT(FINT m, FINT n, FINT k, + double *a, double *b, double *c); +#if defined __cplusplus +} // end extern "C" +#endif + +#define MIN(X,Y) ((X)<(Y)?(X):(Y)) +#define MAX(X,Y) ((X)>(Y)?(X):(Y)) +#define SQUARE(r) ((r)[0]*(r)[0] + (r)[1]*(r)[1] + (r)[2]*(r)[2]) + +void CINTdcmplx_re(const FINT n, double complex *z, const double *re); +void CINTdcmplx_im(const FINT n, double complex *z, const double *im); +void CINTdcmplx_pp(const FINT n, double complex *z, const double *re, const double *im); +void CINTdcmplx_pn(const FINT n, double complex *z, const double *re, const double *im); +void CINTdcmplx_np(const FINT n, double complex *z, const double *re, const double *im); +void CINTdcmplx_nn(const FINT n, double complex *z, const double *re, const double *im); + +double CINTsquare_dist(const double *r1, const double *r2); + +double CINTgto_norm(FINT n, double a); + +#define MALLOC_INSTACK(var, n) \ + var = (void *)(((uintptr_t)cache + 7) & (-(uintptr_t)8)); \ + cache = (double *)(var + (n)); + +#define MALLOC_ALIGN8_INSTACK(var, n) \ + var = (void *)(((uintptr_t)cache + 63) & (-(uintptr_t)64)); \ + cache = (double *)(var + (n)); + +#ifdef WITH_CINT2_INTERFACE +#define ALL_CINT(NAME) \ +FINT c##NAME##_cart(double *out, FINT *shls, FINT *atm, FINT natm, \ + FINT *bas, FINT nbas, double *env, CINTOpt *opt) { \ + return NAME##_cart(out, NULL, shls, atm, natm, bas, nbas, env, opt, NULL); \ +} \ +void c##NAME##_cart_optimizer(CINTOpt **opt, FINT *atm, FINT natm, \ + FINT *bas, FINT nbas, double *env) { \ + NAME##_optimizer(opt, atm, natm, bas, nbas, env); \ +} \ +FINT c##NAME##_sph(double *out, FINT *shls, FINT *atm, FINT natm, \ + FINT *bas, FINT nbas, double *env, CINTOpt *opt) { \ + return NAME##_sph(out, NULL, shls, atm, natm, bas, nbas, env, opt, NULL); \ +} \ +void c##NAME##_sph_optimizer(CINTOpt **opt, FINT *atm, FINT natm, \ + FINT *bas, FINT nbas, double *env) { \ + NAME##_optimizer(opt, atm, natm, bas, nbas, env); \ +} \ +FINT c##NAME(double *out, FINT *shls, FINT *atm, FINT natm, \ + FINT *bas, FINT nbas, double *env, CINTOpt *opt) { \ + return NAME##_spinor((double complex *)out, NULL, shls, \ + atm, natm, bas, nbas, env, opt, NULL); \ +} \ +void c##NAME##_optimizer(CINTOpt **opt, FINT *atm, FINT natm, \ + FINT *bas, FINT nbas, double *env) { \ + NAME##_optimizer(opt, atm, natm, bas, nbas, env); \ +} + +#define ALL_CINT1E(NAME) \ +FINT c##NAME##_cart(double *out, FINT *shls, FINT *atm, FINT natm, \ + FINT *bas, FINT nbas, double *env) { \ + return NAME##_cart(out, NULL, shls, atm, natm, bas, nbas, env, NULL, NULL); \ +} \ +FINT c##NAME##_sph(double *out, FINT *shls, FINT *atm, FINT natm, \ + FINT *bas, FINT nbas, double *env) { \ + return NAME##_sph(out, NULL, shls, atm, natm, bas, nbas, env, NULL, NULL); \ +} \ +FINT c##NAME(double *out, FINT *shls, FINT *atm, FINT natm, \ + FINT *bas, FINT nbas, double *env) { \ + return NAME##_spinor((double complex *)out, NULL, shls, \ + atm, natm, bas, nbas, env, NULL, NULL); \ +} + +#else + +#define ALL_CINT(NAME) +#define ALL_CINT1E(NAME) + +#endif // WITH_CINT2_INTERFACE + +/* + * Copyright (C) 2013- Qiming Sun + * + * Cartisen GTO to spheric or spinor GTO transformation + */ + +/************************************************* + * + * transform matrix + * + *************************************************/ +#include + +void c2s_sph_1e(double *opij, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache); +void c2s_sph_2e1(double *fijkl, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache); +void c2s_sph_2e2(); + +void c2s_cart_1e(double *opij, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache); +void c2s_cart_2e1(double *fijkl, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache); +void c2s_cart_2e2(); + +void c2s_sf_1e(double complex *opij, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache); +void c2s_sf_1ei(double complex *opij, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache); + +void c2s_si_1e(double complex *opij, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache); +void c2s_si_1ei(double complex *opij, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache); + +void c2s_sph_1e_grids(double *out, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache); +void c2s_cart_1e_grids(double *out, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache); + +void c2s_sf_1e_grids(double complex *out, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache); +void c2s_sf_1e_gridsi(double complex *out, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache); +void c2s_si_1e_grids(double complex *out, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache); +void c2s_si_1e_gridsi(double complex *out, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache); + +void c2s_sf_2e1(double *opij, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache); +void c2s_sf_2e1i(double *opij, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache); + +void c2s_sf_2e2(double complex *fijkl, double *opij, FINT *dims, CINTEnvVars *envs, double *cache); +void c2s_sf_2e2i(double complex *fijkl, double *opij, FINT *dims, CINTEnvVars *envs, double *cache); + +void c2s_si_2e1(double *opij, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache); +void c2s_si_2e1i(double *opij, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache); + +void c2s_si_2e2(double complex *fijkl, double *opij, FINT *dims, CINTEnvVars *envs, double *cache); +void c2s_si_2e2i(double complex *fijkl, double *opij, FINT *dims, CINTEnvVars *envs, double *cache); + +void c2s_sph_3c2e1(double *fijkl, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache); +void c2s_cart_3c2e1(double *fijkl, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache); +void c2s_sph_3c2e1_ssc(double *fijkl, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache); + +void c2s_sf_3c2e1(double complex *opijk, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache); +void c2s_sf_3c2e1i(double complex *opijk, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache); +void c2s_si_3c2e1(double complex *opijk, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache); +void c2s_si_3c2e1i(double complex *opijk, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache); +void c2s_sf_3c2e1_ssc(double complex *opijk, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache); +void c2s_sf_3c2e1i_ssc(double complex *opijk, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache); +void c2s_si_3c2e1_ssc(double complex *opijk, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache); +void c2s_si_3c2e1i_ssc(double complex *opijk, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache); + +void c2s_sph_3c1e(double *fijkl, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache); +void c2s_cart_3c1e(double *fijkl, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache); + +void c2s_dset0(double *out, FINT *dims, FINT *counts); +void c2s_zset0(double complex *out, FINT *dims, FINT *counts); +void c2s_grids_dset0(double *out, FINT *dims, FINT *counts); +void c2s_grids_zset0(double complex *out, FINT *dims, FINT *counts); + +/************************************************* + * + * transform vectors + * + *************************************************/ +void c2s_sph_vec(double *sph, double *cart, FINT l, FINT nvec); + +/* + * Copyright (C) 2013 Qiming Sun + * + */ + +#ifdef WITH_FORTRAN + +#define ALL_CINT_FORTRAN_(NAME) \ +FINT c##NAME##_sph_(double *out, FINT *shls, FINT *atm, FINT *natm, \ + FINT *bas, FINT *nbas, double *env, size_t optptr_as_integer8) { \ + CINTOpt **opt = (CINTOpt **)optptr_as_integer8; \ + return NAME##_sph(out, NULL, shls, \ + atm, *natm, bas, *nbas, env, *opt, NULL); \ +} \ +void c##NAME##_sph_optimizer_(size_t optptr_as_integer8, FINT *atm, FINT *natm, \ + FINT *bas, FINT *nbas, double *env) { \ + CINTOpt **opt = (CINTOpt **)optptr_as_integer8; \ + NAME##_optimizer(opt, atm, *natm, bas, *nbas, env); \ +} \ +FINT c##NAME##_cart_(double *out, FINT *shls, FINT *atm, FINT *natm, \ + FINT *bas, FINT *nbas, double *env, size_t optptr_as_integer8) { \ + CINTOpt **opt = (CINTOpt **)optptr_as_integer8; \ + return NAME##_cart(out, NULL, shls, \ + atm, *natm, bas, *nbas, env, *opt, NULL); \ +} \ +void c##NAME##_cart_optimizer_(CINTOpt **opt, FINT *atm, FINT *natm, \ + FINT *bas, FINT *nbas, double *env) { \ + NAME##_optimizer(opt, atm, *natm, bas, *nbas, env); \ +} \ +FINT c##NAME##_(double *out, FINT *shls, FINT *atm, FINT *natm, \ + FINT *bas, FINT *nbas, double *env, size_t optptr_as_integer8) { \ + CINTOpt **opt = (CINTOpt **)optptr_as_integer8; \ + return NAME##_spinor((double complex *)out, NULL, shls, \ + atm, *natm, bas, *nbas, env, *opt, NULL); \ +} \ +void c##NAME##_optimizer_(size_t optptr_as_integer8, FINT *atm, FINT *natm, \ + FINT *bas, FINT *nbas, double *env) { \ + CINTOpt **opt = (CINTOpt **)optptr_as_integer8; \ + NAME##_optimizer(opt, atm, *natm, bas, *nbas, env); \ +} + +#define ALL_CINT1E_FORTRAN_(NAME) \ +FINT c##NAME##_sph_(double *out, FINT *shls, FINT *atm, FINT *natm, \ + FINT *bas, FINT *nbas, double *env) { \ + return NAME##_sph(out, NULL, shls, atm, *natm, bas, *nbas, env, NULL, NULL); \ +} \ +FINT c##NAME##_cart_(double *out, FINT *shls, FINT *atm, FINT *natm, \ + FINT *bas, FINT *nbas, double *env) { \ + return NAME##_cart(out, NULL, shls, \ + atm, *natm, bas, *nbas, env, NULL, NULL); \ +} \ +FINT c##NAME##_(double *out, FINT *shls, FINT *atm, FINT *natm, \ + FINT *bas, FINT *nbas, double *env) { \ + return NAME##_spinor((double complex *)out, NULL, shls, \ + atm, *natm, bas, *nbas, env, NULL, NULL); \ +} + +#else + +#define ALL_CINT_FORTRAN_(NAME) +#define ALL_CINT1E_FORTRAN_(NAME) + +#endif + +#define PRIM2CTR0(ctrsymb, gp, ngp) \ + if (ctrsymb##_ctr > 1) {\ + if (*ctrsymb##empty) { \ + CINTprim_to_ctr_0(gctr##ctrsymb, gp, c##ctrsymb+ctrsymb##p, \ + ngp, ctrsymb##_prim, ctrsymb##_ctr, \ + non0ctr##ctrsymb[ctrsymb##p], \ + non0idx##ctrsymb+ctrsymb##p*ctrsymb##_ctr); \ + } else { \ + CINTprim_to_ctr_1(gctr##ctrsymb, gp, c##ctrsymb+ctrsymb##p, \ + ngp, ctrsymb##_prim, ctrsymb##_ctr, \ + non0ctr##ctrsymb[ctrsymb##p], \ + non0idx##ctrsymb+ctrsymb##p*ctrsymb##_ctr); \ + } \ + } \ + *ctrsymb##empty = 0 + +static void make_g1e_gout(double *gout, double *g, FINT *idx, + CINTEnvVars *envs, FINT empty, FINT int1e_type); + +/* + * 1e GTO integral basic loop for < i|j>, no 1/r + */ +FINT CINT1e_loop(double *gctr, CINTEnvVars *envs, double *cache, FINT int1e_type) +{ + FINT *shls = envs->shls; + FINT *bas = envs->bas; + double *env = envs->env; + FINT i_sh = shls[0]; + FINT j_sh = shls[1]; + FINT i_ctr = envs->x_ctr[0]; + FINT j_ctr = envs->x_ctr[1]; + FINT i_prim = bas(NPRIM_OF, i_sh); + FINT j_prim = bas(NPRIM_OF, j_sh); + double *ai = env + bas(PTR_EXP, i_sh); + double *aj = env + bas(PTR_EXP, j_sh); + double *ci = env + bas(PTR_COEFF, i_sh); + double *cj = env + bas(PTR_COEFF, j_sh); + FINT n_comp = envs->ncomp_e1 * envs->ncomp_tensor; + + double expcutoff = envs->expcutoff; + double *log_maxci, *log_maxcj; + PairData *pdata_base, *pdata_ij; + MALLOC_INSTACK(log_maxci, i_prim+j_prim); + MALLOC_INSTACK(pdata_base, i_prim*j_prim); + log_maxcj = log_maxci + i_prim; + CINTOpt_log_max_pgto_coeff(log_maxci, ci, i_prim, i_ctr); + CINTOpt_log_max_pgto_coeff(log_maxcj, cj, j_prim, j_ctr); + if (CINTset_pairdata(pdata_base, ai, aj, envs->ri, envs->rj, + log_maxci, log_maxcj, envs->li_ceil, envs->lj_ceil, + i_prim, j_prim, SQUARE(envs->rirj), expcutoff, env)) { + return 0; + } + + double fac1i, fac1j, expij; + FINT ip, jp; + FINT empty[4] = {1, 1, 1, 1}; + FINT *gempty = empty + 0; + FINT *iempty = empty + 1; + FINT *jempty = empty + 2; + double *rij; + FINT *idx; + MALLOC_INSTACK(idx, envs->nf * 3); + CINTg1e_index_xyz(idx, envs); + + FINT *non0ctri, *non0ctrj; + FINT *non0idxi, *non0idxj; + MALLOC_INSTACK(non0ctri, i_prim+j_prim+i_prim*i_ctr+j_prim*j_ctr); + non0ctrj = non0ctri + i_prim; + non0idxi = non0ctrj + j_prim; + non0idxj = non0idxi + i_prim*i_ctr; + CINTOpt_non0coeff_byshell(non0idxi, non0ctri, ci, i_prim, i_ctr); + CINTOpt_non0coeff_byshell(non0idxj, non0ctrj, cj, j_prim, j_ctr); + + const FINT nc = i_ctr * j_ctr; + // (irys,i,j,k,l,coord,0:1); +1 for nabla-r12 + const FINT leng = envs->g_size * 3 * ((1<gbits)+1); + const FINT lenj = envs->nf * nc * n_comp; // gctrj + const FINT leni = envs->nf * i_ctr * n_comp; // gctri + const FINT len0 = envs->nf * n_comp; // gout + const FINT len = leng + lenj + leni + len0; + double *g, *gout, *gctri, *gctrj; + MALLOC_INSTACK(g, len); // must be allocated last in this function + double *g1 = g + leng; + if (n_comp == 1) { + gctrj = gctr; + } else { + gctrj = g1; + g1 += lenj; + } + if (j_ctr == 1) { + gctri = gctrj; + iempty = jempty; + } else { + gctri = g1; + g1 += leni; + } + if (i_ctr == 1) { + gout = gctri; + gempty = iempty; + } else { + gout = g1; + } + + double common_factor = envs->common_factor + * CINTcommon_fac_sp(envs->i_l) * CINTcommon_fac_sp(envs->j_l); + + pdata_ij = pdata_base; + for (jp = 0; jp < j_prim; jp++) { + envs->aj[0] = aj[jp]; + if (j_ctr == 1) { + fac1j = common_factor * cj[jp]; + } else { + fac1j = common_factor; + *iempty = 1; + } + for (ip = 0; ip < i_prim; ip++, pdata_ij++) { + if (pdata_ij->cceij > expcutoff) { + continue; + } + envs->ai[0] = ai[ip]; + expij = pdata_ij->eij; + rij = pdata_ij->rij; + envs->rij[0] = rij[0]; + envs->rij[1] = rij[1]; + envs->rij[2] = rij[2]; + if (i_ctr == 1) { + fac1i = fac1j*ci[ip]*expij; + } else { + fac1i = fac1j*expij; + } + envs->fac[0] = fac1i; + make_g1e_gout(gout, g, idx, envs, *gempty, int1e_type); + PRIM2CTR0(i, gout, envs->nf*n_comp); + } + if (!*iempty) { + PRIM2CTR0(j, gctri, envs->nf*i_ctr*n_comp); + } + } + + if (n_comp > 1 && !*jempty) { + CINTdmat_transpose(gctr, gctrj, envs->nf*nc, n_comp); + } + return !*jempty; +} + +CACHE_SIZE_T int1e_cache_size(CINTEnvVars *envs) +{ + FINT *shls = envs->shls; + FINT *bas = envs->bas; + FINT i_prim = bas(NPRIM_OF, shls[0]); + FINT j_prim = bas(NPRIM_OF, shls[1]); + FINT *x_ctr = envs->x_ctr; + FINT nc = envs->nf * x_ctr[0] * x_ctr[1]; + FINT n_comp = envs->ncomp_e1 * envs->ncomp_tensor; + FINT leng = envs->g_size*3*((1<gbits)+1); + FINT lenj = envs->nf * nc * n_comp; + FINT leni = envs->nf * x_ctr[0] * n_comp; + FINT len0 = envs->nf*n_comp; + FINT pdata_size = (i_prim*j_prim * 5 + + i_prim * x_ctr[0] + + j_prim * x_ctr[1] + +(i_prim+j_prim)*2 + envs->nf*3); + FINT cache_size = MAX(nc*n_comp + leng+lenj+leni+len0 + pdata_size, + nc*n_comp + envs->nf*8*OF_CMPLX); + return cache_size; +} + +/* + * 1e integrals without 1/r + */ +CACHE_SIZE_T CINT1e_drv(double *out, FINT *dims, CINTEnvVars *envs, + double *cache, void (*f_c2s)(), FINT int1e_type) +{ + if (out == NULL) { + return int1e_cache_size(envs); + } + FINT *x_ctr = envs->x_ctr; + FINT nc = envs->nf * x_ctr[0] * x_ctr[1]; + FINT n_comp = envs->ncomp_e1 * envs->ncomp_tensor; + double *stack = NULL; + if (cache == NULL) { + size_t cache_size = int1e_cache_size(envs); + stack = malloc(sizeof(double)*cache_size); + cache = stack; + } + double *gctr; + MALLOC_INSTACK(gctr, nc*n_comp); + + FINT has_value = CINT1e_loop(gctr, envs, cache, int1e_type); + + FINT counts[4]; + if (dims == NULL) { + dims = counts; + } + if (f_c2s == &c2s_sph_1e) { + counts[0] = (envs->i_l*2+1) * x_ctr[0]; + counts[1] = (envs->j_l*2+1) * x_ctr[1]; + } else if (f_c2s == &c2s_cart_1e) { + counts[0] = envs->nfi * x_ctr[0]; + counts[1] = envs->nfj * x_ctr[1]; + } + counts[2] = 1; + counts[3] = 1; + FINT nout = dims[0] * dims[1]; + FINT n; + if (has_value) { + for (n = 0; n < n_comp; n++) { + (*f_c2s)(out+nout*n, gctr+nc*n, dims, envs, cache); + } + } else { + for (n = 0; n < n_comp; n++) { + c2s_dset0(out+nout*n, dims, counts); + } + } + + if (stack != NULL) { + free(stack); + } + return has_value; +} + +CACHE_SIZE_T CINT1e_spinor_drv(double complex *out, FINT *dims, CINTEnvVars *envs, + double *cache, void (*f_c2s)(), FINT int1e_type) +{ + if (out == NULL) { + return int1e_cache_size(envs); + } + FINT *x_ctr = envs->x_ctr; + FINT nc = envs->nf * x_ctr[0] * x_ctr[1] * envs->ncomp_e1; + double *stack = NULL; + if (cache == NULL) { + size_t cache_size = int1e_cache_size(envs); + stack = malloc(sizeof(double)*cache_size); + cache = stack; + } + double *gctr; + MALLOC_INSTACK(gctr, nc*envs->ncomp_tensor); + + FINT has_value = CINT1e_loop(gctr, envs, cache, int1e_type); + + FINT counts[4]; + if (dims == NULL) { + dims = counts; + } + counts[0] = CINTcgto_spinor(envs->shls[0], envs->bas); + counts[1] = CINTcgto_spinor(envs->shls[1], envs->bas); + counts[2] = 1; + counts[3] = 1; + FINT nout = dims[0] * dims[1]; + FINT n; + if (has_value) { + for (n = 0; n < envs->ncomp_tensor; n++) { + (*f_c2s)(out+nout*n, gctr+nc*n, dims, envs, cache); + } + } else { + for (n = 0; n < envs->ncomp_tensor; n++) { + c2s_zset0(out+nout*n, dims, counts); + } + } + + if (stack != NULL) { + free(stack); + } + return has_value; +} + +static void make_g1e_gout(double *gout, double *g, FINT *idx, + CINTEnvVars *envs, FINT empty, FINT int1e_type) +{ + FINT ia; + switch (int1e_type) { + case 0: + CINTg1e_ovlp(g, envs); + (*envs->f_gout)(gout, g, idx, envs, empty); + break; + case 1: + CINTg1e_nuc(g, envs, -1); + (*envs->f_gout)(gout, g, idx, envs, empty); + break; + case 2: + for (ia = 0; ia < envs->natm; ia++) { + CINTg1e_nuc(g, envs, ia); + (*envs->f_gout)(gout, g, idx, envs, (empty && ia == 0)); + } + break; + } +} + +void CINTgout1e(double *gout, double *g, FINT *idx, CINTEnvVars *envs, FINT empty) +{ + FINT nf = envs->nf; + FINT n, ix, iy, iz; + if (empty) { + for (n = 0; n < nf; n++) { + ix = idx[n*3+0]; + iy = idx[n*3+1]; + iz = idx[n*3+2]; + gout[n] = g[ix] * g[iy] * g[iz]; + } + } else { + for (n = 0; n < nf; n++) { + ix = idx[n*3+0]; + iy = idx[n*3+1]; + iz = idx[n*3+2]; + gout[n] += g[ix] * g[iy] * g[iz]; + } + } +} + +void CINTgout1e_nuc(double *gout, double *g, FINT *idx, CINTEnvVars *envs, FINT empty) +{ + FINT nf = envs->nf; + FINT nrys_roots = envs->nrys_roots; + FINT n, i; + double *gx, *gy, *gz; + double s; + + if (empty) { + for (n = 0; n < nf; n++) { + gx = g + idx[n*3+0]; + gy = g + idx[n*3+1]; + gz = g + idx[n*3+2]; + s = 0; + for (i = 0; i < nrys_roots; i++) { + s += gx[i] * gy[i] * gz[i]; + } + gout[n] = s; + } + } else { + for (n = 0; n < nf; n++) { + gx = g + idx[n*3+0]; + gy = g + idx[n*3+1]; + gz = g + idx[n*3+2]; + s = 0; + for (i = 0; i < nrys_roots; i++) { + s += gx[i] * gy[i] * gz[i]; + } + gout[n] += s; + } + } +} + +CACHE_SIZE_T int1e_ovlp_sph(double *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, + FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) +{ + FINT ng[] = {0, 0, 0, 0, 0, 1, 1, 1}; + CINTEnvVars envs; + CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); + envs.f_gout = &CINTgout1e; + return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 0); +} + +CACHE_SIZE_T int1e_ovlp_cart(double *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, + FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) +{ + FINT ng[] = {0, 0, 0, 0, 0, 1, 1, 1}; + CINTEnvVars envs; + CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); + envs.f_gout = &CINTgout1e; + return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 0); +} + +CACHE_SIZE_T int1e_ovlp_spinor(double complex *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, + FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) +{ + FINT ng[] = {0, 0, 0, 0, 0, 1, 1, 1}; + CINTEnvVars envs; + CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); + envs.f_gout = &CINTgout1e; + return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 0); +} + +void int1e_ovlp_optimizer(CINTOpt **opt, FINT *atm, FINT natm, + FINT *bas, FINT nbas, double *env) +{ + *opt = NULL; +} + +CACHE_SIZE_T int1e_nuc_sph(double *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, + FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) +{ + FINT ng[] = {0, 0, 0, 0, 0, 1, 0, 1}; + CINTEnvVars envs; + CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); + envs.f_gout = &CINTgout1e_nuc; + return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 2); +} + +CACHE_SIZE_T int1e_nuc_cart(double *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, + FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) +{ + FINT ng[] = {0, 0, 0, 0, 0, 1, 0, 1}; + CINTEnvVars envs; + CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); + envs.f_gout = &CINTgout1e_nuc; + return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 2); +} + +CACHE_SIZE_T int1e_nuc_spinor(double complex *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, + FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) +{ + FINT ng[] = {0, 0, 0, 0, 0, 1, 0, 1}; + CINTEnvVars envs; + CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); + envs.f_gout = &CINTgout1e_nuc; + return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 2); +} + +void int1e_nuc_optimizer(CINTOpt **opt, FINT *atm, FINT natm, + FINT *bas, FINT nbas, double *env) +{ + *opt = NULL; +} + +ALL_CINT(int1e_ovlp); +ALL_CINT(int1e_nuc); +ALL_CINT_FORTRAN_(int1e_ovlp); +ALL_CINT_FORTRAN_(int1e_nuc); + +// intor1.c + +/* + * Copyright (C) 2013- Qiming Sun + * Description: code generated by gen-code.cl + */ +#include +#include + +void CINTinit_int1e_grids_EnvVars(CINTEnvVars *envs, FINT *ng, FINT *shls, + FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env); + +FINT CINTg0_1e_grids(double *g, double cutoff, + CINTEnvVars *envs, double *cache, double *gridsT); + +void CINTgout1e_grids(double *gout, double *g, FINT *idx, + CINTEnvVars *envs, FINT gout_empty); + +void CINTnabla1i_grids(double *f, double *g, + FINT li, FINT lj, CINTEnvVars *envs); + +void CINTnabla1j_grids(double *f, double *g, + FINT li, FINT lj, CINTEnvVars *envs); + +void CINTx1i_grids(double *f, double *g, double *ri, + FINT li, FINT lj, CINTEnvVars *envs); + +void CINTx1j_grids(double *f, double *g, double *rj, + FINT li, FINT lj, CINTEnvVars *envs); + +#define G1E_GRIDS_D_I(f, g, li, lj) CINTnabla1i_grids(f, g, li, lj, envs) +#define G1E_GRIDS_D_J(f, g, li, lj) CINTnabla1j_grids(f, g, li, lj, envs) +/* r-R_0, R_0 is (0,0,0) */ +#define G1E_GRIDS_R0I(f, g, li, lj) CINTx1i_grids(f, g, ri, li, lj, envs) +#define G1E_GRIDS_R0J(f, g, li, lj) CINTx1j_grids(f, g, rj, li, lj, envs) +/* r-R_C, R_C is common origin */ +#define G1E_GRIDS_RCI(f, g, li, lj) CINTx1i_grids(f, g, dri, li, lj, envs) +#define G1E_GRIDS_RCJ(f, g, li, lj) CINTx1j_grids(f, g, drj, li, lj, envs) +/* origin from center of each basis */ +#define G1E_GRIDS_R_I(f, g, li, lj) f = g + envs->g_stride_i +#define G1E_GRIDS_R_J(f, g, li, lj) f = g + envs->g_stride_j + +/* + * Copyright (C) 2013- Qiming Sun + * + * Provide the intermediate variable g(nroots,i,j,k,l,[xyz]) + */ + +#ifndef HAVE_RYS2E +#define HAVE_RYS2E +typedef struct { + double c00x[MXRYSROOTS]; + double c00y[MXRYSROOTS]; + double c00z[MXRYSROOTS]; + double c0px[MXRYSROOTS]; + double c0py[MXRYSROOTS]; + double c0pz[MXRYSROOTS]; + double b01[MXRYSROOTS]; + double b00[MXRYSROOTS]; + double b10[MXRYSROOTS]; +} Rys2eT; +#endif + +void CINTg2e_index_xyz(FINT *idx, const CINTEnvVars *envs); + +void CINTinit_int2e_EnvVars(CINTEnvVars *envs, FINT *ng, FINT *shls, + FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env); +void CINTinit_int3c2e_EnvVars(CINTEnvVars *envs, FINT *ng, FINT *shls, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env){}; +void CINTinit_int2c2e_EnvVars(CINTEnvVars *envs, FINT *ng, FINT *shls, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env){}; + +FINT CINTg0_2e(double *g, double *rij, double *rkl, double cutoff, CINTEnvVars *envs); +void CINTg0_2e_2d(double *g, Rys2eT *bc, CINTEnvVars *envs); +void CINTg0_2e_2d4d_unrolled(double *g, Rys2eT *bc, CINTEnvVars *envs); +void CINTsrg0_2e_2d4d_unrolled(double *g, Rys2eT *bc, CINTEnvVars *envs); +void CINTg0_2e_lj2d4d(double *g, Rys2eT *bc, CINTEnvVars *envs); +void CINTg0_2e_kj2d4d(double *g, Rys2eT *bc, CINTEnvVars *envs); +void CINTg0_2e_il2d4d(double *g, Rys2eT *bc, CINTEnvVars *envs); +void CINTg0_2e_ik2d4d(double *g, Rys2eT *bc, CINTEnvVars *envs); + +void CINTg0_lj2d_4d(double *g, CINTEnvVars *envs); +void CINTg0_kj2d_4d(double *g, CINTEnvVars *envs); +void CINTg0_il2d_4d(double *g, CINTEnvVars *envs); +void CINTg0_ik2d_4d(double *g, CINTEnvVars *envs); + +void CINTnabla1i_2e(double *f, const double *g, + const FINT li, const FINT lj, const FINT lk, const FINT ll, + const CINTEnvVars *envs); + +void CINTnabla1j_2e(double *f, const double *g, + const FINT li, const FINT lj, const FINT lk, const FINT ll, + const CINTEnvVars *envs); + +void CINTnabla1k_2e(double *f, const double *g, + const FINT li, const FINT lj, const FINT lk, const FINT ll, + const CINTEnvVars *envs); + +void CINTnabla1l_2e(double *f, const double *g, + const FINT li, const FINT lj, const FINT lk, const FINT ll, + const CINTEnvVars *envs); + +void CINTx1i_2e(double *f, const double *g, const double *ri, + const FINT li, const FINT lj, const FINT lk, const FINT ll, + const CINTEnvVars *envs); + +void CINTx1j_2e(double *f, const double *g, const double *rj, + const FINT li, const FINT lj, const FINT lk, const FINT ll, + const CINTEnvVars *envs); + +void CINTx1k_2e(double *f, const double *g, const double *rk, + const FINT li, const FINT lj, const FINT lk, const FINT ll, + const CINTEnvVars *envs); + +void CINTx1l_2e(double *f, const double *g, const double *rl, + const FINT li, const FINT lj, const FINT lk, const FINT ll, + const CINTEnvVars *envs); + +#ifdef WITH_F12 +void CINTinit_int2e_stg_EnvVars(CINTEnvVars *envs, FINT *ng, FINT *shls, + FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env); +void CINTinit_int2e_yp_EnvVars(CINTEnvVars *envs, FINT *ng, FINT *shls, + FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env); +#endif + +#define G2E_D_I(f, g, li, lj, lk, ll) CINTnabla1i_2e(f, g, li, lj, lk, ll, envs) +#define G2E_D_J(f, g, li, lj, lk, ll) CINTnabla1j_2e(f, g, li, lj, lk, ll, envs) +#define G2E_D_K(f, g, li, lj, lk, ll) CINTnabla1k_2e(f, g, li, lj, lk, ll, envs) +#define G2E_D_L(f, g, li, lj, lk, ll) CINTnabla1l_2e(f, g, li, lj, lk, ll, envs) +/* r-R_0, R_0 is (0,0,0) */ +#define G2E_R0I(f, g, li, lj, lk, ll) CINTx1i_2e(f, g, envs->ri, li, lj, lk, ll, envs) +#define G2E_R0J(f, g, li, lj, lk, ll) CINTx1j_2e(f, g, envs->rj, li, lj, lk, ll, envs) +#define G2E_R0K(f, g, li, lj, lk, ll) CINTx1k_2e(f, g, envs->rk, li, lj, lk, ll, envs) +#define G2E_R0L(f, g, li, lj, lk, ll) CINTx1l_2e(f, g, envs->rl, li, lj, lk, ll, envs) +/* r-R_C, R_C is common origin */ +#define G2E_RCI(f, g, li, lj, lk, ll) CINTx1i_2e(f, g, dri, li, lj, lk, ll, envs) +#define G2E_RCJ(f, g, li, lj, lk, ll) CINTx1j_2e(f, g, drj, li, lj, lk, ll, envs) +#define G2E_RCK(f, g, li, lj, lk, ll) CINTx1k_2e(f, g, drk, li, lj, lk, ll, envs) +#define G2E_RCL(f, g, li, lj, lk, ll) CINTx1l_2e(f, g, drl, li, lj, lk, ll, envs) +/* origin from center of each basis + * x1[ijkl]_2e(f, g, ng, li, lj, lk, ll, 0d0) */ +#define G2E_R_I(f, g, li, lj, lk, ll) f = g + envs->g_stride_i +#define G2E_R_K(f, g, li, lj, lk, ll) f = g + envs->g_stride_k +#define G2E_R_L(f, g, li, lj, lk, ll) f = g + envs->g_stride_l +#define G2E_R_J(f, g, li, lj, lk, ll) f = g + envs->g_stride_j + +/* + * Copyright (C) 2013- Qiming Sun + * + */ + +#include + +void CINTgout2e(double *g, double *gout, FINT *idx, + CINTEnvVars *envs, FINT gout_empty); + +FINT CINT2e_loop(double *gctr, CINTEnvVars *envs, double *cache, FINT *empty); + +CACHE_SIZE_T CINT2e_drv(double *out, FINT *dims, CINTEnvVars *envs, CINTOpt *opt, + double *cache, void (*f_c2s)()); +CACHE_SIZE_T CINT2e_spinor_drv(double complex *out, FINT *dims, CINTEnvVars *envs, CINTOpt *opt, + double *cache, void (*f_e1_c2s)(), void (*f_e2_c2s)()); + +CACHE_SIZE_T CINT3c2e_drv(double *out, FINT *dims, CINTEnvVars *envs, CINTOpt *opt, + double *cache, void (*f_e1_c2s)(), FINT is_ssc); +CACHE_SIZE_T CINT3c2e_spinor_drv(double complex *out, FINT *dims, CINTEnvVars *envs, CINTOpt *opt, + double *cache, void (*f_e1_c2s)(), FINT is_ssc); +CACHE_SIZE_T CINT2c2e_drv(double *out, FINT *dims, CINTEnvVars *envs, CINTOpt *opt, + double *cache, void (*f_c2s)()); +CACHE_SIZE_T CINT2c2e_spinor_drv(double complex *out, FINT *dims, CINTEnvVars *envs, CINTOpt *opt, + double *cache, void (*f_e1_c2s)()); + +/* */ +void CINTgout1e_int1e_kin(double *gout, double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +FINT nf = envs->nf; +FINT ix, iy, iz, n; +double *g0 = g; +double *g1 = g0 + envs->g_size * 3; +double *g2 = g1 + envs->g_size * 3; +double *g3 = g2 + envs->g_size * 3; +double s[9]; +G1E_D_J(g1, g0, envs->i_l+0, envs->j_l+0, 0); +G1E_D_J(g2, g0, envs->i_l+0, envs->j_l+1, 0); +G1E_D_J(g3, g2, envs->i_l+0, envs->j_l+0, 0); +for (n = 0; n < nf; n++) { +ix = idx[0+n*3]; +iy = idx[1+n*3]; +iz = idx[2+n*3]; +s[0] = + g3[ix+0]*g0[iy+0]*g0[iz+0]; +s[1] = + g2[ix+0]*g1[iy+0]*g0[iz+0]; +s[2] = + g2[ix+0]*g0[iy+0]*g1[iz+0]; +s[3] = + g1[ix+0]*g2[iy+0]*g0[iz+0]; +s[4] = + g0[ix+0]*g3[iy+0]*g0[iz+0]; +s[5] = + g0[ix+0]*g2[iy+0]*g1[iz+0]; +s[6] = + g1[ix+0]*g0[iy+0]*g2[iz+0]; +s[7] = + g0[ix+0]*g1[iy+0]*g2[iz+0]; +s[8] = + g0[ix+0]*g0[iy+0]*g3[iz+0]; +if (gout_empty) { +gout[n*1+0] = - s[0] - s[4] - s[8]; +} else { +gout[n*1+0] += - s[0] - s[4] - s[8]; +}}} +void int1e_kin_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) { +FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 1}; +CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); +} +CACHE_SIZE_T int1e_kin_cart(double *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 1}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_kin; +envs.common_factor *= 0.5; +return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 0); +} // int1e_kin_cart +CACHE_SIZE_T int1e_kin_sph(double *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 1}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_kin; +envs.common_factor *= 0.5; +return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 0); +} // int1e_kin_sph +CACHE_SIZE_T int1e_kin_spinor(double complex *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 1}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_kin; +envs.common_factor *= 0.5; +return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 0); +} // int1e_kin_spinor +ALL_CINT1E(int1e_kin) +ALL_CINT1E_FORTRAN_(int1e_kin) +/* */ +void CINTgout1e_int1e_ia01p(double *gout, double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +FINT nf = envs->nf; +FINT nrys_roots = envs->nrys_roots; +FINT ix, iy, iz, n, i; +double *g0 = g; +double *g1 = g0 + envs->g_size * 3; +double *g2 = g1 + envs->g_size * 3; +double *g3 = g2 + envs->g_size * 3; +G2E_D_J(g1, g0, envs->i_l+0, envs->j_l+0, 0, 0); +G2E_D_J(g2, g0, envs->i_l+0, envs->j_l+1, 0, 0); +G2E_D_I(g3, g0, envs->i_l+0, envs->j_l+1, 0, 0); +for (ix = 0; ix < envs->g_size * 3; ix++) {g2[ix] += g3[ix];} +G2E_D_J(g3, g2, envs->i_l+0, envs->j_l+0, 0, 0); +double s[9]; +for (n = 0; n < nf; n++) { +ix = idx[0+n*3]; +iy = idx[1+n*3]; +iz = idx[2+n*3]; +for (i = 0; i < 9; i++) { s[i] = 0; } +for (i = 0; i < nrys_roots; i++) { +s[0] += g3[ix+i] * g0[iy+i] * g0[iz+i]; +s[1] += g2[ix+i] * g1[iy+i] * g0[iz+i]; +s[2] += g2[ix+i] * g0[iy+i] * g1[iz+i]; +s[3] += g1[ix+i] * g2[iy+i] * g0[iz+i]; +s[4] += g0[ix+i] * g3[iy+i] * g0[iz+i]; +s[5] += g0[ix+i] * g2[iy+i] * g1[iz+i]; +s[6] += g1[ix+i] * g0[iy+i] * g2[iz+i]; +s[7] += g0[ix+i] * g1[iy+i] * g2[iz+i]; +s[8] += g0[ix+i] * g0[iy+i] * g3[iz+i]; +} +if (gout_empty) { +gout[n*3+0] = + s[5] - s[7]; +gout[n*3+1] = + s[6] - s[2]; +gout[n*3+2] = + s[1] - s[3]; +} else { +gout[n*3+0] += + s[5] - s[7]; +gout[n*3+1] += + s[6] - s[2]; +gout[n*3+2] += + s[1] - s[3]; +}}} +void int1e_ia01p_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) { +FINT ng[] = {1, 2, 0, 0, 2, 1, 0, 3}; +CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); +} +CACHE_SIZE_T int1e_ia01p_cart(double *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {1, 2, 0, 0, 2, 1, 0, 3}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_ia01p; +return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 1); +} // int1e_ia01p_cart +CACHE_SIZE_T int1e_ia01p_sph(double *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {1, 2, 0, 0, 2, 1, 0, 3}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_ia01p; +return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 1); +} // int1e_ia01p_sph +CACHE_SIZE_T int1e_ia01p_spinor(double complex *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {1, 2, 0, 0, 2, 1, 0, 3}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_ia01p; +return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 1); +} // int1e_ia01p_spinor +ALL_CINT1E(int1e_ia01p) +ALL_CINT1E_FORTRAN_(int1e_ia01p) +/* */ +void CINTgout1e_int1e_giao_irjxp(double *gout, double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +FINT nf = envs->nf; +FINT ix, iy, iz, n; +double *g0 = g; +double *g1 = g0 + envs->g_size * 3; +double *g2 = g1 + envs->g_size * 3; +double *g3 = g2 + envs->g_size * 3; +double s[9]; +G1E_D_J(g1, g0, envs->i_l+0, envs->j_l+0, 0); +G1E_R_J(g2, g0, envs->i_l+0, envs->j_l+1, 0); +G1E_D_J(g3, g2, envs->i_l+0, envs->j_l+0, 0); +for (n = 0; n < nf; n++) { +ix = idx[0+n*3]; +iy = idx[1+n*3]; +iz = idx[2+n*3]; +s[0] = + g3[ix+0]*g0[iy+0]*g0[iz+0]; +s[1] = + g2[ix+0]*g1[iy+0]*g0[iz+0]; +s[2] = + g2[ix+0]*g0[iy+0]*g1[iz+0]; +s[3] = + g1[ix+0]*g2[iy+0]*g0[iz+0]; +s[4] = + g0[ix+0]*g3[iy+0]*g0[iz+0]; +s[5] = + g0[ix+0]*g2[iy+0]*g1[iz+0]; +s[6] = + g1[ix+0]*g0[iy+0]*g2[iz+0]; +s[7] = + g0[ix+0]*g1[iy+0]*g2[iz+0]; +s[8] = + g0[ix+0]*g0[iy+0]*g3[iz+0]; +if (gout_empty) { +gout[n*3+0] = + s[5] - s[7]; +gout[n*3+1] = + s[6] - s[2]; +gout[n*3+2] = + s[1] - s[3]; +} else { +gout[n*3+0] += + s[5] - s[7]; +gout[n*3+1] += + s[6] - s[2]; +gout[n*3+2] += + s[1] - s[3]; +}}} +void int1e_giao_irjxp_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) { +FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 3}; +CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); +} +CACHE_SIZE_T int1e_giao_irjxp_cart(double *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 3}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_giao_irjxp; +return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 0); +} // int1e_giao_irjxp_cart +CACHE_SIZE_T int1e_giao_irjxp_sph(double *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 3}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_giao_irjxp; +return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 0); +} // int1e_giao_irjxp_sph +CACHE_SIZE_T int1e_giao_irjxp_spinor(double complex *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 3}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_giao_irjxp; +return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 0); +} // int1e_giao_irjxp_spinor +ALL_CINT1E(int1e_giao_irjxp) +ALL_CINT1E_FORTRAN_(int1e_giao_irjxp) +/* */ +void CINTgout1e_int1e_cg_irxp(double *gout, double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +FINT nf = envs->nf; +FINT ix, iy, iz, n; +double *g0 = g; +double *g1 = g0 + envs->g_size * 3; +double *g2 = g1 + envs->g_size * 3; +double *g3 = g2 + envs->g_size * 3; +double drj[3]; +drj[0] = envs->rj[0] - envs->env[PTR_COMMON_ORIG+0]; +drj[1] = envs->rj[1] - envs->env[PTR_COMMON_ORIG+1]; +drj[2] = envs->rj[2] - envs->env[PTR_COMMON_ORIG+2]; +double s[9]; +G1E_D_J(g1, g0, envs->i_l+0, envs->j_l+0, 0); +G1E_RCJ(g2, g0, envs->i_l+0, envs->j_l+1, 0); +G1E_D_J(g3, g2, envs->i_l+0, envs->j_l+0, 0); +for (n = 0; n < nf; n++) { +ix = idx[0+n*3]; +iy = idx[1+n*3]; +iz = idx[2+n*3]; +s[0] = + g3[ix+0]*g0[iy+0]*g0[iz+0]; +s[1] = + g2[ix+0]*g1[iy+0]*g0[iz+0]; +s[2] = + g2[ix+0]*g0[iy+0]*g1[iz+0]; +s[3] = + g1[ix+0]*g2[iy+0]*g0[iz+0]; +s[4] = + g0[ix+0]*g3[iy+0]*g0[iz+0]; +s[5] = + g0[ix+0]*g2[iy+0]*g1[iz+0]; +s[6] = + g1[ix+0]*g0[iy+0]*g2[iz+0]; +s[7] = + g0[ix+0]*g1[iy+0]*g2[iz+0]; +s[8] = + g0[ix+0]*g0[iy+0]*g3[iz+0]; +if (gout_empty) { +gout[n*3+0] = + s[5] - s[7]; +gout[n*3+1] = + s[6] - s[2]; +gout[n*3+2] = + s[1] - s[3]; +} else { +gout[n*3+0] += + s[5] - s[7]; +gout[n*3+1] += + s[6] - s[2]; +gout[n*3+2] += + s[1] - s[3]; +}}} +void int1e_cg_irxp_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) { +FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 3}; +CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); +} +CACHE_SIZE_T int1e_cg_irxp_cart(double *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 3}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_cg_irxp; +return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 0); +} // int1e_cg_irxp_cart +CACHE_SIZE_T int1e_cg_irxp_sph(double *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 3}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_cg_irxp; +return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 0); +} // int1e_cg_irxp_sph +CACHE_SIZE_T int1e_cg_irxp_spinor(double complex *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 3}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_cg_irxp; +return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 0); +} // int1e_cg_irxp_spinor +ALL_CINT1E(int1e_cg_irxp) +ALL_CINT1E_FORTRAN_(int1e_cg_irxp) +/* */ +void CINTgout1e_int1e_giao_a11part(double *gout, double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +FINT nf = envs->nf; +FINT nrys_roots = envs->nrys_roots; +FINT ix, iy, iz, n, i; +double *g0 = g; +double *g1 = g0 + envs->g_size * 3; +double *g2 = g1 + envs->g_size * 3; +double *g3 = g2 + envs->g_size * 3; +G2E_R_J(g1, g0, envs->i_l+0, envs->j_l+0, 0, 0); +G2E_D_J(g2, g0, envs->i_l+0, envs->j_l+1, 0, 0); +G2E_D_I(g3, g0, envs->i_l+0, envs->j_l+1, 0, 0); +for (ix = 0; ix < envs->g_size * 3; ix++) {g2[ix] += g3[ix];} +G2E_R_J(g3, g2, envs->i_l+0, envs->j_l+0, 0, 0); +double s[9]; +for (n = 0; n < nf; n++) { +ix = idx[0+n*3]; +iy = idx[1+n*3]; +iz = idx[2+n*3]; +for (i = 0; i < 9; i++) { s[i] = 0; } +for (i = 0; i < nrys_roots; i++) { +s[0] += g3[ix+i] * g0[iy+i] * g0[iz+i]; +s[1] += g2[ix+i] * g1[iy+i] * g0[iz+i]; +s[2] += g2[ix+i] * g0[iy+i] * g1[iz+i]; +s[3] += g1[ix+i] * g2[iy+i] * g0[iz+i]; +s[4] += g0[ix+i] * g3[iy+i] * g0[iz+i]; +s[5] += g0[ix+i] * g2[iy+i] * g1[iz+i]; +s[6] += g1[ix+i] * g0[iy+i] * g2[iz+i]; +s[7] += g0[ix+i] * g1[iy+i] * g2[iz+i]; +s[8] += g0[ix+i] * g0[iy+i] * g3[iz+i]; +} +if (gout_empty) { +gout[n*9+0] = + s[0]; +gout[n*9+1] = + s[1]; +gout[n*9+2] = + s[2]; +gout[n*9+3] = + s[3]; +gout[n*9+4] = + s[4]; +gout[n*9+5] = + s[5]; +gout[n*9+6] = + s[6]; +gout[n*9+7] = + s[7]; +gout[n*9+8] = + s[8]; +} else { +gout[n*9+0] += + s[0]; +gout[n*9+1] += + s[1]; +gout[n*9+2] += + s[2]; +gout[n*9+3] += + s[3]; +gout[n*9+4] += + s[4]; +gout[n*9+5] += + s[5]; +gout[n*9+6] += + s[6]; +gout[n*9+7] += + s[7]; +gout[n*9+8] += + s[8]; +}}} +void int1e_giao_a11part_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) { +FINT ng[] = {1, 2, 0, 0, 2, 1, 0, 9}; +CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); +} +CACHE_SIZE_T int1e_giao_a11part_cart(double *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {1, 2, 0, 0, 2, 1, 0, 9}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_giao_a11part; +envs.common_factor *= -0.5; +return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 1); +} // int1e_giao_a11part_cart +CACHE_SIZE_T int1e_giao_a11part_sph(double *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {1, 2, 0, 0, 2, 1, 0, 9}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_giao_a11part; +envs.common_factor *= -0.5; +return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 1); +} // int1e_giao_a11part_sph +CACHE_SIZE_T int1e_giao_a11part_spinor(double complex *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {1, 2, 0, 0, 2, 1, 0, 9}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_giao_a11part; +envs.common_factor *= -0.5; +return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 1); +} // int1e_giao_a11part_spinor +ALL_CINT1E(int1e_giao_a11part) +ALL_CINT1E_FORTRAN_(int1e_giao_a11part) +/* */ +void CINTgout1e_int1e_cg_a11part(double *gout, double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +FINT nf = envs->nf; +FINT nrys_roots = envs->nrys_roots; +FINT ix, iy, iz, n, i; +double *g0 = g; +double *g1 = g0 + envs->g_size * 3; +double *g2 = g1 + envs->g_size * 3; +double *g3 = g2 + envs->g_size * 3; +double drj[3]; +drj[0] = envs->rj[0] - envs->env[PTR_COMMON_ORIG+0]; +drj[1] = envs->rj[1] - envs->env[PTR_COMMON_ORIG+1]; +drj[2] = envs->rj[2] - envs->env[PTR_COMMON_ORIG+2]; +G2E_RCJ(g1, g0, envs->i_l+0, envs->j_l+0, 0, 0); +G2E_D_J(g2, g0, envs->i_l+0, envs->j_l+1, 0, 0); +G2E_D_I(g3, g0, envs->i_l+0, envs->j_l+1, 0, 0); +for (ix = 0; ix < envs->g_size * 3; ix++) {g2[ix] += g3[ix];} +G2E_RCJ(g3, g2, envs->i_l+0, envs->j_l+0, 0, 0); +double s[9]; +for (n = 0; n < nf; n++) { +ix = idx[0+n*3]; +iy = idx[1+n*3]; +iz = idx[2+n*3]; +for (i = 0; i < 9; i++) { s[i] = 0; } +for (i = 0; i < nrys_roots; i++) { +s[0] += g3[ix+i] * g0[iy+i] * g0[iz+i]; +s[1] += g2[ix+i] * g1[iy+i] * g0[iz+i]; +s[2] += g2[ix+i] * g0[iy+i] * g1[iz+i]; +s[3] += g1[ix+i] * g2[iy+i] * g0[iz+i]; +s[4] += g0[ix+i] * g3[iy+i] * g0[iz+i]; +s[5] += g0[ix+i] * g2[iy+i] * g1[iz+i]; +s[6] += g1[ix+i] * g0[iy+i] * g2[iz+i]; +s[7] += g0[ix+i] * g1[iy+i] * g2[iz+i]; +s[8] += g0[ix+i] * g0[iy+i] * g3[iz+i]; +} +if (gout_empty) { +gout[n*9+0] = + s[0]; +gout[n*9+1] = + s[1]; +gout[n*9+2] = + s[2]; +gout[n*9+3] = + s[3]; +gout[n*9+4] = + s[4]; +gout[n*9+5] = + s[5]; +gout[n*9+6] = + s[6]; +gout[n*9+7] = + s[7]; +gout[n*9+8] = + s[8]; +} else { +gout[n*9+0] += + s[0]; +gout[n*9+1] += + s[1]; +gout[n*9+2] += + s[2]; +gout[n*9+3] += + s[3]; +gout[n*9+4] += + s[4]; +gout[n*9+5] += + s[5]; +gout[n*9+6] += + s[6]; +gout[n*9+7] += + s[7]; +gout[n*9+8] += + s[8]; +}}} +void int1e_cg_a11part_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) { +FINT ng[] = {1, 2, 0, 0, 2, 1, 0, 9}; +CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); +} +CACHE_SIZE_T int1e_cg_a11part_cart(double *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {1, 2, 0, 0, 2, 1, 0, 9}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_cg_a11part; +envs.common_factor *= -0.5; +return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 1); +} // int1e_cg_a11part_cart +CACHE_SIZE_T int1e_cg_a11part_sph(double *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {1, 2, 0, 0, 2, 1, 0, 9}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_cg_a11part; +envs.common_factor *= -0.5; +return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 1); +} // int1e_cg_a11part_sph +CACHE_SIZE_T int1e_cg_a11part_spinor(double complex *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {1, 2, 0, 0, 2, 1, 0, 9}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_cg_a11part; +envs.common_factor *= -0.5; +return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 1); +} // int1e_cg_a11part_spinor +ALL_CINT1E(int1e_cg_a11part) +ALL_CINT1E_FORTRAN_(int1e_cg_a11part) +/* */ +void CINTgout1e_int1e_a01gp(double *gout, double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +FINT nf = envs->nf; +FINT nrys_roots = envs->nrys_roots; +FINT ix, iy, iz, n, i; +double *g0 = g; +double *g1 = g0 + envs->g_size * 3; +double *g2 = g1 + envs->g_size * 3; +double *g3 = g2 + envs->g_size * 3; +double *g4 = g3 + envs->g_size * 3; +double *g5 = g4 + envs->g_size * 3; +double *g6 = g5 + envs->g_size * 3; +double *g7 = g6 + envs->g_size * 3; +double rirj[3], c[3]; +rirj[0] = envs->ri[0] - envs->rj[0]; +rirj[1] = envs->ri[1] - envs->rj[1]; +rirj[2] = envs->ri[2] - envs->rj[2]; +c[0] = 1 * rirj[0]; +c[1] = 1 * rirj[1]; +c[2] = 1 * rirj[2]; +G2E_D_J(g1, g0, envs->i_l+2, envs->j_l+0, 0, 0); +G2E_D_J(g2, g0, envs->i_l+1, envs->j_l+1, 0, 0); +G2E_D_I(g3, g0, envs->i_l+1, envs->j_l+1, 0, 0); +for (ix = 0; ix < envs->g_size * 3; ix++) {g2[ix] += g3[ix];} +G2E_D_J(g3, g2, envs->i_l+2, envs->j_l+0, 0, 0); +G2E_R0I(g4, g0, envs->i_l+0, envs->j_l, 0, 0); +G2E_R0I(g5, g1, envs->i_l+0, envs->j_l, 0, 0); +G2E_R0I(g6, g2, envs->i_l+0, envs->j_l, 0, 0); +G2E_R0I(g7, g3, envs->i_l+0, envs->j_l, 0, 0); +double s[27]; +for (n = 0; n < nf; n++) { +ix = idx[0+n*3]; +iy = idx[1+n*3]; +iz = idx[2+n*3]; +for (i = 0; i < 27; i++) { s[i] = 0; } +for (i = 0; i < nrys_roots; i++) { +s[0] += g7[ix+i] * g0[iy+i] * g0[iz+i]; +s[1] += g6[ix+i] * g1[iy+i] * g0[iz+i]; +s[2] += g6[ix+i] * g0[iy+i] * g1[iz+i]; +s[3] += g5[ix+i] * g2[iy+i] * g0[iz+i]; +s[4] += g4[ix+i] * g3[iy+i] * g0[iz+i]; +s[5] += g4[ix+i] * g2[iy+i] * g1[iz+i]; +s[6] += g5[ix+i] * g0[iy+i] * g2[iz+i]; +s[7] += g4[ix+i] * g1[iy+i] * g2[iz+i]; +s[8] += g4[ix+i] * g0[iy+i] * g3[iz+i]; +s[9] += g3[ix+i] * g4[iy+i] * g0[iz+i]; +s[10] += g2[ix+i] * g5[iy+i] * g0[iz+i]; +s[11] += g2[ix+i] * g4[iy+i] * g1[iz+i]; +s[12] += g1[ix+i] * g6[iy+i] * g0[iz+i]; +s[13] += g0[ix+i] * g7[iy+i] * g0[iz+i]; +s[14] += g0[ix+i] * g6[iy+i] * g1[iz+i]; +s[15] += g1[ix+i] * g4[iy+i] * g2[iz+i]; +s[16] += g0[ix+i] * g5[iy+i] * g2[iz+i]; +s[17] += g0[ix+i] * g4[iy+i] * g3[iz+i]; +s[18] += g3[ix+i] * g0[iy+i] * g4[iz+i]; +s[19] += g2[ix+i] * g1[iy+i] * g4[iz+i]; +s[20] += g2[ix+i] * g0[iy+i] * g5[iz+i]; +s[21] += g1[ix+i] * g2[iy+i] * g4[iz+i]; +s[22] += g0[ix+i] * g3[iy+i] * g4[iz+i]; +s[23] += g0[ix+i] * g2[iy+i] * g5[iz+i]; +s[24] += g1[ix+i] * g0[iy+i] * g6[iz+i]; +s[25] += g0[ix+i] * g1[iy+i] * g6[iz+i]; +s[26] += g0[ix+i] * g0[iy+i] * g7[iz+i]; +} +if (gout_empty) { +gout[n*9+0] = + c[1]*s[23] - c[2]*s[14] - c[1]*s[25] + c[2]*s[16]; +gout[n*9+1] = + c[1]*s[24] - c[2]*s[15] - c[1]*s[20] + c[2]*s[11]; +gout[n*9+2] = + c[1]*s[19] - c[2]*s[10] - c[1]*s[21] + c[2]*s[12]; +gout[n*9+3] = + c[2]*s[5] - c[0]*s[23] - c[2]*s[7] + c[0]*s[25]; +gout[n*9+4] = + c[2]*s[6] - c[0]*s[24] - c[2]*s[2] + c[0]*s[20]; +gout[n*9+5] = + c[2]*s[1] - c[0]*s[19] - c[2]*s[3] + c[0]*s[21]; +gout[n*9+6] = + c[0]*s[14] - c[1]*s[5] - c[0]*s[16] + c[1]*s[7]; +gout[n*9+7] = + c[0]*s[15] - c[1]*s[6] - c[0]*s[11] + c[1]*s[2]; +gout[n*9+8] = + c[0]*s[10] - c[1]*s[1] - c[0]*s[12] + c[1]*s[3]; +} else { +gout[n*9+0] += + c[1]*s[23] - c[2]*s[14] - c[1]*s[25] + c[2]*s[16]; +gout[n*9+1] += + c[1]*s[24] - c[2]*s[15] - c[1]*s[20] + c[2]*s[11]; +gout[n*9+2] += + c[1]*s[19] - c[2]*s[10] - c[1]*s[21] + c[2]*s[12]; +gout[n*9+3] += + c[2]*s[5] - c[0]*s[23] - c[2]*s[7] + c[0]*s[25]; +gout[n*9+4] += + c[2]*s[6] - c[0]*s[24] - c[2]*s[2] + c[0]*s[20]; +gout[n*9+5] += + c[2]*s[1] - c[0]*s[19] - c[2]*s[3] + c[0]*s[21]; +gout[n*9+6] += + c[0]*s[14] - c[1]*s[5] - c[0]*s[16] + c[1]*s[7]; +gout[n*9+7] += + c[0]*s[15] - c[1]*s[6] - c[0]*s[11] + c[1]*s[2]; +gout[n*9+8] += + c[0]*s[10] - c[1]*s[1] - c[0]*s[12] + c[1]*s[3]; +}}} +void int1e_a01gp_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) { +FINT ng[] = {2, 2, 0, 0, 3, 1, 0, 9}; +CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); +} +CACHE_SIZE_T int1e_a01gp_cart(double *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {2, 2, 0, 0, 3, 1, 0, 9}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_a01gp; +envs.common_factor *= 0.5; +if (out != NULL && envs.shls[0] == envs.shls[1]) { +FINT i, nout; +FINT counts[4]; +counts[0] = envs.nfi * envs.x_ctr[0]; +counts[1] = envs.nfj * envs.x_ctr[1]; +counts[2] = 1; +counts[3] = 1; +if (dims == NULL) { dims = counts; } +nout = dims[0] * dims[1]; +for (i = 0; i < envs.ncomp_e1 * envs.ncomp_tensor; i++) { +c2s_dset0(out+nout*i, dims, counts); } +return 0; } +return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 1); +} // int1e_a01gp_cart +CACHE_SIZE_T int1e_a01gp_sph(double *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {2, 2, 0, 0, 3, 1, 0, 9}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_a01gp; +envs.common_factor *= 0.5; +if (out != NULL && envs.shls[0] == envs.shls[1]) { +FINT i, nout; +FINT counts[4]; +counts[0] = (envs.i_l*2+1) * envs.x_ctr[0]; +counts[1] = (envs.j_l*2+1) * envs.x_ctr[1]; +counts[2] = 1; +counts[3] = 1; +if (dims == NULL) { dims = counts; } +nout = dims[0] * dims[1]; +for (i = 0; i < envs.ncomp_e1 * envs.ncomp_tensor; i++) { +c2s_dset0(out+nout*i, dims, counts); } +return 0; } +return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 1); +} // int1e_a01gp_sph +CACHE_SIZE_T int1e_a01gp_spinor(double complex *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {2, 2, 0, 0, 3, 1, 0, 9}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_a01gp; +envs.common_factor *= 0.5; +if (out != NULL && envs.shls[0] == envs.shls[1]) { +FINT i, nout; +FINT counts[4]; +counts[0] = CINTcgto_spinor(envs.shls[0], envs.bas); +counts[1] = CINTcgto_spinor(envs.shls[1], envs.bas); +counts[2] = 1; +counts[3] = 1; +if (dims == NULL) { dims = counts; } +nout = dims[0] * dims[1]; +for (i = 0; i < envs.ncomp_tensor; i++) { +c2s_zset0(out+nout*i, dims, counts); } +return 0; } +return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 1); +} // int1e_a01gp_spinor +ALL_CINT1E(int1e_a01gp) +ALL_CINT1E_FORTRAN_(int1e_a01gp) +/* */ +void CINTgout1e_int1e_igkin(double *gout, double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +FINT nf = envs->nf; +FINT ix, iy, iz, n; +double *g0 = g; +double *g1 = g0 + envs->g_size * 3; +double *g2 = g1 + envs->g_size * 3; +double *g3 = g2 + envs->g_size * 3; +double *g4 = g3 + envs->g_size * 3; +double *g5 = g4 + envs->g_size * 3; +double *g6 = g5 + envs->g_size * 3; +double *g7 = g6 + envs->g_size * 3; +double rirj[3], c[3]; +rirj[0] = envs->ri[0] - envs->rj[0]; +rirj[1] = envs->ri[1] - envs->rj[1]; +rirj[2] = envs->ri[2] - envs->rj[2]; +c[0] = 1 * rirj[0]; +c[1] = 1 * rirj[1]; +c[2] = 1 * rirj[2]; +double s[27]; +G1E_D_J(g1, g0, envs->i_l+1, envs->j_l+0, 0); +G1E_D_J(g2, g0, envs->i_l+1, envs->j_l+1, 0); +G1E_D_J(g3, g2, envs->i_l+1, envs->j_l+0, 0); +G1E_R0I(g4, g0, envs->i_l+0, envs->j_l, 0); +G1E_R0I(g5, g1, envs->i_l+0, envs->j_l, 0); +G1E_R0I(g6, g2, envs->i_l+0, envs->j_l, 0); +G1E_R0I(g7, g3, envs->i_l+0, envs->j_l, 0); +for (n = 0; n < nf; n++) { +ix = idx[0+n*3]; +iy = idx[1+n*3]; +iz = idx[2+n*3]; +s[0] = + g7[ix+0]*g0[iy+0]*g0[iz+0]; +s[1] = + g6[ix+0]*g1[iy+0]*g0[iz+0]; +s[2] = + g6[ix+0]*g0[iy+0]*g1[iz+0]; +s[3] = + g5[ix+0]*g2[iy+0]*g0[iz+0]; +s[4] = + g4[ix+0]*g3[iy+0]*g0[iz+0]; +s[5] = + g4[ix+0]*g2[iy+0]*g1[iz+0]; +s[6] = + g5[ix+0]*g0[iy+0]*g2[iz+0]; +s[7] = + g4[ix+0]*g1[iy+0]*g2[iz+0]; +s[8] = + g4[ix+0]*g0[iy+0]*g3[iz+0]; +s[9] = + g3[ix+0]*g4[iy+0]*g0[iz+0]; +s[10] = + g2[ix+0]*g5[iy+0]*g0[iz+0]; +s[11] = + g2[ix+0]*g4[iy+0]*g1[iz+0]; +s[12] = + g1[ix+0]*g6[iy+0]*g0[iz+0]; +s[13] = + g0[ix+0]*g7[iy+0]*g0[iz+0]; +s[14] = + g0[ix+0]*g6[iy+0]*g1[iz+0]; +s[15] = + g1[ix+0]*g4[iy+0]*g2[iz+0]; +s[16] = + g0[ix+0]*g5[iy+0]*g2[iz+0]; +s[17] = + g0[ix+0]*g4[iy+0]*g3[iz+0]; +s[18] = + g3[ix+0]*g0[iy+0]*g4[iz+0]; +s[19] = + g2[ix+0]*g1[iy+0]*g4[iz+0]; +s[20] = + g2[ix+0]*g0[iy+0]*g5[iz+0]; +s[21] = + g1[ix+0]*g2[iy+0]*g4[iz+0]; +s[22] = + g0[ix+0]*g3[iy+0]*g4[iz+0]; +s[23] = + g0[ix+0]*g2[iy+0]*g5[iz+0]; +s[24] = + g1[ix+0]*g0[iy+0]*g6[iz+0]; +s[25] = + g0[ix+0]*g1[iy+0]*g6[iz+0]; +s[26] = + g0[ix+0]*g0[iy+0]*g7[iz+0]; +if (gout_empty) { +gout[n*3+0] = + c[1]*s[18] - c[2]*s[9] + c[1]*s[22] - c[2]*s[13] + c[1]*s[26] - c[2]*s[17]; +gout[n*3+1] = + c[2]*s[0] - c[0]*s[18] + c[2]*s[4] - c[0]*s[22] + c[2]*s[8] - c[0]*s[26]; +gout[n*3+2] = + c[0]*s[9] - c[1]*s[0] + c[0]*s[13] - c[1]*s[4] + c[0]*s[17] - c[1]*s[8]; +} else { +gout[n*3+0] += + c[1]*s[18] - c[2]*s[9] + c[1]*s[22] - c[2]*s[13] + c[1]*s[26] - c[2]*s[17]; +gout[n*3+1] += + c[2]*s[0] - c[0]*s[18] + c[2]*s[4] - c[0]*s[22] + c[2]*s[8] - c[0]*s[26]; +gout[n*3+2] += + c[0]*s[9] - c[1]*s[0] + c[0]*s[13] - c[1]*s[4] + c[0]*s[17] - c[1]*s[8]; +}}} +void int1e_igkin_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) { +FINT ng[] = {1, 2, 0, 0, 3, 1, 1, 3}; +CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); +} +CACHE_SIZE_T int1e_igkin_cart(double *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {1, 2, 0, 0, 3, 1, 1, 3}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_igkin; +envs.common_factor *= 0.25; +if (out != NULL && envs.shls[0] == envs.shls[1]) { +FINT i, nout; +FINT counts[4]; +counts[0] = envs.nfi * envs.x_ctr[0]; +counts[1] = envs.nfj * envs.x_ctr[1]; +counts[2] = 1; +counts[3] = 1; +if (dims == NULL) { dims = counts; } +nout = dims[0] * dims[1]; +for (i = 0; i < envs.ncomp_e1 * envs.ncomp_tensor; i++) { +c2s_dset0(out+nout*i, dims, counts); } +return 0; } +return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 0); +} // int1e_igkin_cart +CACHE_SIZE_T int1e_igkin_sph(double *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {1, 2, 0, 0, 3, 1, 1, 3}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_igkin; +envs.common_factor *= 0.25; +if (out != NULL && envs.shls[0] == envs.shls[1]) { +FINT i, nout; +FINT counts[4]; +counts[0] = (envs.i_l*2+1) * envs.x_ctr[0]; +counts[1] = (envs.j_l*2+1) * envs.x_ctr[1]; +counts[2] = 1; +counts[3] = 1; +if (dims == NULL) { dims = counts; } +nout = dims[0] * dims[1]; +for (i = 0; i < envs.ncomp_e1 * envs.ncomp_tensor; i++) { +c2s_dset0(out+nout*i, dims, counts); } +return 0; } +return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 0); +} // int1e_igkin_sph +CACHE_SIZE_T int1e_igkin_spinor(double complex *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {1, 2, 0, 0, 3, 1, 1, 3}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_igkin; +envs.common_factor *= 0.25; +if (out != NULL && envs.shls[0] == envs.shls[1]) { +FINT i, nout; +FINT counts[4]; +counts[0] = CINTcgto_spinor(envs.shls[0], envs.bas); +counts[1] = CINTcgto_spinor(envs.shls[1], envs.bas); +counts[2] = 1; +counts[3] = 1; +if (dims == NULL) { dims = counts; } +nout = dims[0] * dims[1]; +for (i = 0; i < envs.ncomp_tensor; i++) { +c2s_zset0(out+nout*i, dims, counts); } +return 0; } +return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 0); +} // int1e_igkin_spinor +ALL_CINT1E(int1e_igkin) +ALL_CINT1E_FORTRAN_(int1e_igkin) +/* */ +void CINTgout1e_int1e_igovlp(double *gout, double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +FINT nf = envs->nf; +FINT ix, iy, iz, n; +double *g0 = g; +double *g1 = g0 + envs->g_size * 3; +double rirj[3], c[3]; +rirj[0] = envs->ri[0] - envs->rj[0]; +rirj[1] = envs->ri[1] - envs->rj[1]; +rirj[2] = envs->ri[2] - envs->rj[2]; +c[0] = 1 * rirj[0]; +c[1] = 1 * rirj[1]; +c[2] = 1 * rirj[2]; +double s[3]; +G1E_R0I(g1, g0, envs->i_l+0, envs->j_l, 0); +for (n = 0; n < nf; n++) { +ix = idx[0+n*3]; +iy = idx[1+n*3]; +iz = idx[2+n*3]; +s[0] = + g1[ix+0]*g0[iy+0]*g0[iz+0]; +s[1] = + g0[ix+0]*g1[iy+0]*g0[iz+0]; +s[2] = + g0[ix+0]*g0[iy+0]*g1[iz+0]; +if (gout_empty) { +gout[n*3+0] = - c[1]*s[2] + c[2]*s[1]; +gout[n*3+1] = - c[2]*s[0] + c[0]*s[2]; +gout[n*3+2] = - c[0]*s[1] + c[1]*s[0]; +} else { +gout[n*3+0] += - c[1]*s[2] + c[2]*s[1]; +gout[n*3+1] += - c[2]*s[0] + c[0]*s[2]; +gout[n*3+2] += - c[0]*s[1] + c[1]*s[0]; +}}} +void int1e_igovlp_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) { +FINT ng[] = {1, 0, 0, 0, 1, 1, 1, 3}; +CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); +} +CACHE_SIZE_T int1e_igovlp_cart(double *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {1, 0, 0, 0, 1, 1, 1, 3}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_igovlp; +envs.common_factor *= 0.5; +if (out != NULL && envs.shls[0] == envs.shls[1]) { +FINT i, nout; +FINT counts[4]; +counts[0] = envs.nfi * envs.x_ctr[0]; +counts[1] = envs.nfj * envs.x_ctr[1]; +counts[2] = 1; +counts[3] = 1; +if (dims == NULL) { dims = counts; } +nout = dims[0] * dims[1]; +for (i = 0; i < envs.ncomp_e1 * envs.ncomp_tensor; i++) { +c2s_dset0(out+nout*i, dims, counts); } +return 0; } +return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 0); +} // int1e_igovlp_cart +CACHE_SIZE_T int1e_igovlp_sph(double *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {1, 0, 0, 0, 1, 1, 1, 3}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_igovlp; +envs.common_factor *= 0.5; +if (out != NULL && envs.shls[0] == envs.shls[1]) { +FINT i, nout; +FINT counts[4]; +counts[0] = (envs.i_l*2+1) * envs.x_ctr[0]; +counts[1] = (envs.j_l*2+1) * envs.x_ctr[1]; +counts[2] = 1; +counts[3] = 1; +if (dims == NULL) { dims = counts; } +nout = dims[0] * dims[1]; +for (i = 0; i < envs.ncomp_e1 * envs.ncomp_tensor; i++) { +c2s_dset0(out+nout*i, dims, counts); } +return 0; } +return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 0); +} // int1e_igovlp_sph +CACHE_SIZE_T int1e_igovlp_spinor(double complex *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {1, 0, 0, 0, 1, 1, 1, 3}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_igovlp; +envs.common_factor *= 0.5; +if (out != NULL && envs.shls[0] == envs.shls[1]) { +FINT i, nout; +FINT counts[4]; +counts[0] = CINTcgto_spinor(envs.shls[0], envs.bas); +counts[1] = CINTcgto_spinor(envs.shls[1], envs.bas); +counts[2] = 1; +counts[3] = 1; +if (dims == NULL) { dims = counts; } +nout = dims[0] * dims[1]; +for (i = 0; i < envs.ncomp_tensor; i++) { +c2s_zset0(out+nout*i, dims, counts); } +return 0; } +return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 0); +} // int1e_igovlp_spinor +ALL_CINT1E(int1e_igovlp) +ALL_CINT1E_FORTRAN_(int1e_igovlp) +/* */ +void CINTgout1e_int1e_ignuc(double *gout, double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +FINT nf = envs->nf; +FINT nrys_roots = envs->nrys_roots; +FINT ix, iy, iz, n, i; +double *g0 = g; +double *g1 = g0 + envs->g_size * 3; +double rirj[3], c[3]; +rirj[0] = envs->ri[0] - envs->rj[0]; +rirj[1] = envs->ri[1] - envs->rj[1]; +rirj[2] = envs->ri[2] - envs->rj[2]; +c[0] = 1 * rirj[0]; +c[1] = 1 * rirj[1]; +c[2] = 1 * rirj[2]; +G2E_R0I(g1, g0, envs->i_l+0, envs->j_l, 0, 0); +double s[3]; +for (n = 0; n < nf; n++) { +ix = idx[0+n*3]; +iy = idx[1+n*3]; +iz = idx[2+n*3]; +for (i = 0; i < 3; i++) { s[i] = 0; } +for (i = 0; i < nrys_roots; i++) { +s[0] += g1[ix+i] * g0[iy+i] * g0[iz+i]; +s[1] += g0[ix+i] * g1[iy+i] * g0[iz+i]; +s[2] += g0[ix+i] * g0[iy+i] * g1[iz+i]; +} +if (gout_empty) { +gout[n*3+0] = - c[1]*s[2] + c[2]*s[1]; +gout[n*3+1] = - c[2]*s[0] + c[0]*s[2]; +gout[n*3+2] = - c[0]*s[1] + c[1]*s[0]; +} else { +gout[n*3+0] += - c[1]*s[2] + c[2]*s[1]; +gout[n*3+1] += - c[2]*s[0] + c[0]*s[2]; +gout[n*3+2] += - c[0]*s[1] + c[1]*s[0]; +}}} +void int1e_ignuc_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) { +FINT ng[] = {1, 0, 0, 0, 1, 1, 0, 3}; +CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); +} +CACHE_SIZE_T int1e_ignuc_cart(double *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {1, 0, 0, 0, 1, 1, 0, 3}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_ignuc; +envs.common_factor *= 0.5; +if (out != NULL && envs.shls[0] == envs.shls[1]) { +FINT i, nout; +FINT counts[4]; +counts[0] = envs.nfi * envs.x_ctr[0]; +counts[1] = envs.nfj * envs.x_ctr[1]; +counts[2] = 1; +counts[3] = 1; +if (dims == NULL) { dims = counts; } +nout = dims[0] * dims[1]; +for (i = 0; i < envs.ncomp_e1 * envs.ncomp_tensor; i++) { +c2s_dset0(out+nout*i, dims, counts); } +return 0; } +return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 2); +} // int1e_ignuc_cart +CACHE_SIZE_T int1e_ignuc_sph(double *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {1, 0, 0, 0, 1, 1, 0, 3}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_ignuc; +envs.common_factor *= 0.5; +if (out != NULL && envs.shls[0] == envs.shls[1]) { +FINT i, nout; +FINT counts[4]; +counts[0] = (envs.i_l*2+1) * envs.x_ctr[0]; +counts[1] = (envs.j_l*2+1) * envs.x_ctr[1]; +counts[2] = 1; +counts[3] = 1; +if (dims == NULL) { dims = counts; } +nout = dims[0] * dims[1]; +for (i = 0; i < envs.ncomp_e1 * envs.ncomp_tensor; i++) { +c2s_dset0(out+nout*i, dims, counts); } +return 0; } +return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 2); +} // int1e_ignuc_sph +CACHE_SIZE_T int1e_ignuc_spinor(double complex *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {1, 0, 0, 0, 1, 1, 0, 3}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_ignuc; +envs.common_factor *= 0.5; +if (out != NULL && envs.shls[0] == envs.shls[1]) { +FINT i, nout; +FINT counts[4]; +counts[0] = CINTcgto_spinor(envs.shls[0], envs.bas); +counts[1] = CINTcgto_spinor(envs.shls[1], envs.bas); +counts[2] = 1; +counts[3] = 1; +if (dims == NULL) { dims = counts; } +nout = dims[0] * dims[1]; +for (i = 0; i < envs.ncomp_tensor; i++) { +c2s_zset0(out+nout*i, dims, counts); } +return 0; } +return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 2); +} // int1e_ignuc_spinor +ALL_CINT1E(int1e_ignuc) +ALL_CINT1E_FORTRAN_(int1e_ignuc) +/* */ +void CINTgout1e_int1e_pnucp(double *gout, double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +FINT nf = envs->nf; +FINT nrys_roots = envs->nrys_roots; +FINT ix, iy, iz, n, i; +double *g0 = g; +double *g1 = g0 + envs->g_size * 3; +double *g2 = g1 + envs->g_size * 3; +double *g3 = g2 + envs->g_size * 3; +G2E_D_J(g1, g0, envs->i_l+1, envs->j_l+0, 0, 0); +G2E_D_I(g2, g0, envs->i_l+0, envs->j_l, 0, 0); +G2E_D_I(g3, g1, envs->i_l+0, envs->j_l, 0, 0); +double s[9]; +for (n = 0; n < nf; n++) { +ix = idx[0+n*3]; +iy = idx[1+n*3]; +iz = idx[2+n*3]; +for (i = 0; i < 9; i++) { s[i] = 0; } +for (i = 0; i < nrys_roots; i++) { +s[0] += g3[ix+i] * g0[iy+i] * g0[iz+i]; +s[1] += g2[ix+i] * g1[iy+i] * g0[iz+i]; +s[2] += g2[ix+i] * g0[iy+i] * g1[iz+i]; +s[3] += g1[ix+i] * g2[iy+i] * g0[iz+i]; +s[4] += g0[ix+i] * g3[iy+i] * g0[iz+i]; +s[5] += g0[ix+i] * g2[iy+i] * g1[iz+i]; +s[6] += g1[ix+i] * g0[iy+i] * g2[iz+i]; +s[7] += g0[ix+i] * g1[iy+i] * g2[iz+i]; +s[8] += g0[ix+i] * g0[iy+i] * g3[iz+i]; +} +if (gout_empty) { +gout[n*1+0] = + s[0] + s[4] + s[8]; +} else { +gout[n*1+0] += + s[0] + s[4] + s[8]; +}}} +void int1e_pnucp_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) { +FINT ng[] = {1, 1, 0, 0, 2, 1, 0, 1}; +CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); +} +CACHE_SIZE_T int1e_pnucp_cart(double *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {1, 1, 0, 0, 2, 1, 0, 1}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_pnucp; +return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 2); +} // int1e_pnucp_cart +CACHE_SIZE_T int1e_pnucp_sph(double *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {1, 1, 0, 0, 2, 1, 0, 1}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_pnucp; +return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 2); +} // int1e_pnucp_sph +CACHE_SIZE_T int1e_pnucp_spinor(double complex *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {1, 1, 0, 0, 2, 1, 0, 1}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_pnucp; +return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 2); +} // int1e_pnucp_spinor +ALL_CINT1E(int1e_pnucp) +ALL_CINT1E_FORTRAN_(int1e_pnucp) +/* */ +void CINTgout1e_int1e_z(double *gout, double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +FINT nf = envs->nf; +FINT ix, iy, iz, n; +double *g0 = g; +double *g1 = g0 + envs->g_size * 3; +double drj[3]; +drj[0] = envs->rj[0] - envs->env[PTR_COMMON_ORIG+0]; +drj[1] = envs->rj[1] - envs->env[PTR_COMMON_ORIG+1]; +drj[2] = envs->rj[2] - envs->env[PTR_COMMON_ORIG+2]; +double s[3]; +G1E_RCJ(g1, g0, envs->i_l+0, envs->j_l+0, 0); +for (n = 0; n < nf; n++) { +ix = idx[0+n*3]; +iy = idx[1+n*3]; +iz = idx[2+n*3]; +s[0] = + g1[ix+0]*g0[iy+0]*g0[iz+0]; +s[1] = + g0[ix+0]*g1[iy+0]*g0[iz+0]; +s[2] = + g0[ix+0]*g0[iy+0]*g1[iz+0]; +if (gout_empty) { +gout[n*1+0] = + s[2]; +} else { +gout[n*1+0] += + s[2]; +}}} +void int1e_z_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) { +FINT ng[] = {0, 1, 0, 0, 1, 1, 1, 1}; +CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); +} +CACHE_SIZE_T int1e_z_cart(double *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {0, 1, 0, 0, 1, 1, 1, 1}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_z; +return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 0); +} // int1e_z_cart +CACHE_SIZE_T int1e_z_sph(double *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {0, 1, 0, 0, 1, 1, 1, 1}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_z; +return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 0); +} // int1e_z_sph +CACHE_SIZE_T int1e_z_spinor(double complex *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {0, 1, 0, 0, 1, 1, 1, 1}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_z; +return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 0); +} // int1e_z_spinor +ALL_CINT1E(int1e_z) +ALL_CINT1E_FORTRAN_(int1e_z) +/* */ +void CINTgout1e_int1e_zz(double *gout, double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +FINT nf = envs->nf; +FINT ix, iy, iz, n; +double *g0 = g; +double *g1 = g0 + envs->g_size * 3; +double *g2 = g1 + envs->g_size * 3; +double *g3 = g2 + envs->g_size * 3; +double drj[3]; +drj[0] = envs->rj[0] - envs->env[PTR_COMMON_ORIG+0]; +drj[1] = envs->rj[1] - envs->env[PTR_COMMON_ORIG+1]; +drj[2] = envs->rj[2] - envs->env[PTR_COMMON_ORIG+2]; +double s[9]; +G1E_RCJ(g1, g0, envs->i_l+0, envs->j_l+0, 0); +G1E_RCJ(g2, g0, envs->i_l+0, envs->j_l+1, 0); +G1E_RCJ(g3, g2, envs->i_l+0, envs->j_l+0, 0); +for (n = 0; n < nf; n++) { +ix = idx[0+n*3]; +iy = idx[1+n*3]; +iz = idx[2+n*3]; +s[0] = + g3[ix+0]*g0[iy+0]*g0[iz+0]; +s[1] = + g2[ix+0]*g1[iy+0]*g0[iz+0]; +s[2] = + g2[ix+0]*g0[iy+0]*g1[iz+0]; +s[3] = + g1[ix+0]*g2[iy+0]*g0[iz+0]; +s[4] = + g0[ix+0]*g3[iy+0]*g0[iz+0]; +s[5] = + g0[ix+0]*g2[iy+0]*g1[iz+0]; +s[6] = + g1[ix+0]*g0[iy+0]*g2[iz+0]; +s[7] = + g0[ix+0]*g1[iy+0]*g2[iz+0]; +s[8] = + g0[ix+0]*g0[iy+0]*g3[iz+0]; +if (gout_empty) { +gout[n*1+0] = + s[8]; +} else { +gout[n*1+0] += + s[8]; +}}} +void int1e_zz_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) { +FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 1}; +CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); +} +CACHE_SIZE_T int1e_zz_cart(double *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 1}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_zz; +return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 0); +} // int1e_zz_cart +CACHE_SIZE_T int1e_zz_sph(double *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 1}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_zz; +return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 0); +} // int1e_zz_sph +CACHE_SIZE_T int1e_zz_spinor(double complex *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 1}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_zz; +return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 0); +} // int1e_zz_spinor +ALL_CINT1E(int1e_zz) +ALL_CINT1E_FORTRAN_(int1e_zz) +/* */ +void CINTgout1e_int1e_r(double *gout, double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +FINT nf = envs->nf; +FINT ix, iy, iz, n; +double *g0 = g; +double *g1 = g0 + envs->g_size * 3; +double drj[3]; +drj[0] = envs->rj[0] - envs->env[PTR_COMMON_ORIG+0]; +drj[1] = envs->rj[1] - envs->env[PTR_COMMON_ORIG+1]; +drj[2] = envs->rj[2] - envs->env[PTR_COMMON_ORIG+2]; +double s[3]; +G1E_RCJ(g1, g0, envs->i_l+0, envs->j_l+0, 0); +for (n = 0; n < nf; n++) { +ix = idx[0+n*3]; +iy = idx[1+n*3]; +iz = idx[2+n*3]; +s[0] = + g1[ix+0]*g0[iy+0]*g0[iz+0]; +s[1] = + g0[ix+0]*g1[iy+0]*g0[iz+0]; +s[2] = + g0[ix+0]*g0[iy+0]*g1[iz+0]; +if (gout_empty) { +gout[n*3+0] = + s[0]; +gout[n*3+1] = + s[1]; +gout[n*3+2] = + s[2]; +} else { +gout[n*3+0] += + s[0]; +gout[n*3+1] += + s[1]; +gout[n*3+2] += + s[2]; +}}} +void int1e_r_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) { +FINT ng[] = {0, 1, 0, 0, 1, 1, 1, 3}; +CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); +} +CACHE_SIZE_T int1e_r_cart(double *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {0, 1, 0, 0, 1, 1, 1, 3}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_r; +return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 0); +} // int1e_r_cart +CACHE_SIZE_T int1e_r_sph(double *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {0, 1, 0, 0, 1, 1, 1, 3}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_r; +return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 0); +} // int1e_r_sph +CACHE_SIZE_T int1e_r_spinor(double complex *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {0, 1, 0, 0, 1, 1, 1, 3}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_r; +return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 0); +} // int1e_r_spinor +ALL_CINT1E(int1e_r) +ALL_CINT1E_FORTRAN_(int1e_r) +/* */ +void CINTgout1e_int1e_r2(double *gout, double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +FINT nf = envs->nf; +FINT ix, iy, iz, n; +double *g0 = g; +double *g1 = g0 + envs->g_size * 3; +double *g2 = g1 + envs->g_size * 3; +double *g3 = g2 + envs->g_size * 3; +double drj[3]; +drj[0] = envs->rj[0] - envs->env[PTR_COMMON_ORIG+0]; +drj[1] = envs->rj[1] - envs->env[PTR_COMMON_ORIG+1]; +drj[2] = envs->rj[2] - envs->env[PTR_COMMON_ORIG+2]; +double s[9]; +G1E_RCJ(g1, g0, envs->i_l+0, envs->j_l+0, 0); +G1E_RCJ(g2, g0, envs->i_l+0, envs->j_l+1, 0); +G1E_RCJ(g3, g2, envs->i_l+0, envs->j_l+0, 0); +for (n = 0; n < nf; n++) { +ix = idx[0+n*3]; +iy = idx[1+n*3]; +iz = idx[2+n*3]; +s[0] = + g3[ix+0]*g0[iy+0]*g0[iz+0]; +s[1] = + g2[ix+0]*g1[iy+0]*g0[iz+0]; +s[2] = + g2[ix+0]*g0[iy+0]*g1[iz+0]; +s[3] = + g1[ix+0]*g2[iy+0]*g0[iz+0]; +s[4] = + g0[ix+0]*g3[iy+0]*g0[iz+0]; +s[5] = + g0[ix+0]*g2[iy+0]*g1[iz+0]; +s[6] = + g1[ix+0]*g0[iy+0]*g2[iz+0]; +s[7] = + g0[ix+0]*g1[iy+0]*g2[iz+0]; +s[8] = + g0[ix+0]*g0[iy+0]*g3[iz+0]; +if (gout_empty) { +gout[n*1+0] = + s[0] + s[4] + s[8]; +} else { +gout[n*1+0] += + s[0] + s[4] + s[8]; +}}} +void int1e_r2_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) { +FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 1}; +CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); +} +CACHE_SIZE_T int1e_r2_cart(double *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 1}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_r2; +return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 0); +} // int1e_r2_cart +CACHE_SIZE_T int1e_r2_sph(double *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 1}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_r2; +return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 0); +} // int1e_r2_sph +CACHE_SIZE_T int1e_r2_spinor(double complex *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 1}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_r2; +return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 0); +} // int1e_r2_spinor +ALL_CINT1E(int1e_r2) +ALL_CINT1E_FORTRAN_(int1e_r2) +/* */ +void CINTgout1e_int1e_r4(double *gout, double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +FINT nf = envs->nf; +FINT ix, iy, iz, n; +double *g0 = g; +double *g1 = g0 + envs->g_size * 3; +double *g2 = g1 + envs->g_size * 3; +double *g3 = g2 + envs->g_size * 3; +double *g4 = g3 + envs->g_size * 3; +double *g5 = g4 + envs->g_size * 3; +double *g6 = g5 + envs->g_size * 3; +double *g7 = g6 + envs->g_size * 3; +double *g8 = g7 + envs->g_size * 3; +double *g9 = g8 + envs->g_size * 3; +double *g10 = g9 + envs->g_size * 3; +double *g11 = g10 + envs->g_size * 3; +double *g12 = g11 + envs->g_size * 3; +double *g13 = g12 + envs->g_size * 3; +double *g14 = g13 + envs->g_size * 3; +double *g15 = g14 + envs->g_size * 3; +double drj[3]; +drj[0] = envs->rj[0] - envs->env[PTR_COMMON_ORIG+0]; +drj[1] = envs->rj[1] - envs->env[PTR_COMMON_ORIG+1]; +drj[2] = envs->rj[2] - envs->env[PTR_COMMON_ORIG+2]; +double s[81]; +G1E_RCJ(g1, g0, envs->i_l+0, envs->j_l+0, 0); +G1E_RCJ(g2, g0, envs->i_l+0, envs->j_l+1, 0); +G1E_RCJ(g3, g2, envs->i_l+0, envs->j_l+0, 0); +G1E_RCJ(g4, g0, envs->i_l+0, envs->j_l+2, 0); +G1E_RCJ(g5, g4, envs->i_l+0, envs->j_l+0, 0); +G1E_RCJ(g6, g4, envs->i_l+0, envs->j_l+1, 0); +G1E_RCJ(g7, g6, envs->i_l+0, envs->j_l+0, 0); +G1E_RCJ(g8, g0, envs->i_l+0, envs->j_l+3, 0); +G1E_RCJ(g9, g8, envs->i_l+0, envs->j_l+0, 0); +G1E_RCJ(g10, g8, envs->i_l+0, envs->j_l+1, 0); +G1E_RCJ(g11, g10, envs->i_l+0, envs->j_l+0, 0); +G1E_RCJ(g12, g8, envs->i_l+0, envs->j_l+2, 0); +G1E_RCJ(g13, g12, envs->i_l+0, envs->j_l+0, 0); +G1E_RCJ(g14, g12, envs->i_l+0, envs->j_l+1, 0); +G1E_RCJ(g15, g14, envs->i_l+0, envs->j_l+0, 0); +for (n = 0; n < nf; n++) { +ix = idx[0+n*3]; +iy = idx[1+n*3]; +iz = idx[2+n*3]; +s[0] = + g15[ix+0]*g0[iy+0]*g0[iz+0]; +s[1] = + g14[ix+0]*g1[iy+0]*g0[iz+0]; +s[2] = + g14[ix+0]*g0[iy+0]*g1[iz+0]; +s[3] = + g13[ix+0]*g2[iy+0]*g0[iz+0]; +s[4] = + g12[ix+0]*g3[iy+0]*g0[iz+0]; +s[5] = + g12[ix+0]*g2[iy+0]*g1[iz+0]; +s[6] = + g13[ix+0]*g0[iy+0]*g2[iz+0]; +s[7] = + g12[ix+0]*g1[iy+0]*g2[iz+0]; +s[8] = + g12[ix+0]*g0[iy+0]*g3[iz+0]; +s[9] = + g11[ix+0]*g4[iy+0]*g0[iz+0]; +s[10] = + g10[ix+0]*g5[iy+0]*g0[iz+0]; +s[11] = + g10[ix+0]*g4[iy+0]*g1[iz+0]; +s[12] = + g9[ix+0]*g6[iy+0]*g0[iz+0]; +s[13] = + g8[ix+0]*g7[iy+0]*g0[iz+0]; +s[14] = + g8[ix+0]*g6[iy+0]*g1[iz+0]; +s[15] = + g9[ix+0]*g4[iy+0]*g2[iz+0]; +s[16] = + g8[ix+0]*g5[iy+0]*g2[iz+0]; +s[17] = + g8[ix+0]*g4[iy+0]*g3[iz+0]; +s[18] = + g11[ix+0]*g0[iy+0]*g4[iz+0]; +s[19] = + g10[ix+0]*g1[iy+0]*g4[iz+0]; +s[20] = + g10[ix+0]*g0[iy+0]*g5[iz+0]; +s[21] = + g9[ix+0]*g2[iy+0]*g4[iz+0]; +s[22] = + g8[ix+0]*g3[iy+0]*g4[iz+0]; +s[23] = + g8[ix+0]*g2[iy+0]*g5[iz+0]; +s[24] = + g9[ix+0]*g0[iy+0]*g6[iz+0]; +s[25] = + g8[ix+0]*g1[iy+0]*g6[iz+0]; +s[26] = + g8[ix+0]*g0[iy+0]*g7[iz+0]; +s[27] = + g7[ix+0]*g8[iy+0]*g0[iz+0]; +s[28] = + g6[ix+0]*g9[iy+0]*g0[iz+0]; +s[29] = + g6[ix+0]*g8[iy+0]*g1[iz+0]; +s[30] = + g5[ix+0]*g10[iy+0]*g0[iz+0]; +s[31] = + g4[ix+0]*g11[iy+0]*g0[iz+0]; +s[32] = + g4[ix+0]*g10[iy+0]*g1[iz+0]; +s[33] = + g5[ix+0]*g8[iy+0]*g2[iz+0]; +s[34] = + g4[ix+0]*g9[iy+0]*g2[iz+0]; +s[35] = + g4[ix+0]*g8[iy+0]*g3[iz+0]; +s[36] = + g3[ix+0]*g12[iy+0]*g0[iz+0]; +s[37] = + g2[ix+0]*g13[iy+0]*g0[iz+0]; +s[38] = + g2[ix+0]*g12[iy+0]*g1[iz+0]; +s[39] = + g1[ix+0]*g14[iy+0]*g0[iz+0]; +s[40] = + g0[ix+0]*g15[iy+0]*g0[iz+0]; +s[41] = + g0[ix+0]*g14[iy+0]*g1[iz+0]; +s[42] = + g1[ix+0]*g12[iy+0]*g2[iz+0]; +s[43] = + g0[ix+0]*g13[iy+0]*g2[iz+0]; +s[44] = + g0[ix+0]*g12[iy+0]*g3[iz+0]; +s[45] = + g3[ix+0]*g8[iy+0]*g4[iz+0]; +s[46] = + g2[ix+0]*g9[iy+0]*g4[iz+0]; +s[47] = + g2[ix+0]*g8[iy+0]*g5[iz+0]; +s[48] = + g1[ix+0]*g10[iy+0]*g4[iz+0]; +s[49] = + g0[ix+0]*g11[iy+0]*g4[iz+0]; +s[50] = + g0[ix+0]*g10[iy+0]*g5[iz+0]; +s[51] = + g1[ix+0]*g8[iy+0]*g6[iz+0]; +s[52] = + g0[ix+0]*g9[iy+0]*g6[iz+0]; +s[53] = + g0[ix+0]*g8[iy+0]*g7[iz+0]; +s[54] = + g7[ix+0]*g0[iy+0]*g8[iz+0]; +s[55] = + g6[ix+0]*g1[iy+0]*g8[iz+0]; +s[56] = + g6[ix+0]*g0[iy+0]*g9[iz+0]; +s[57] = + g5[ix+0]*g2[iy+0]*g8[iz+0]; +s[58] = + g4[ix+0]*g3[iy+0]*g8[iz+0]; +s[59] = + g4[ix+0]*g2[iy+0]*g9[iz+0]; +s[60] = + g5[ix+0]*g0[iy+0]*g10[iz+0]; +s[61] = + g4[ix+0]*g1[iy+0]*g10[iz+0]; +s[62] = + g4[ix+0]*g0[iy+0]*g11[iz+0]; +s[63] = + g3[ix+0]*g4[iy+0]*g8[iz+0]; +s[64] = + g2[ix+0]*g5[iy+0]*g8[iz+0]; +s[65] = + g2[ix+0]*g4[iy+0]*g9[iz+0]; +s[66] = + g1[ix+0]*g6[iy+0]*g8[iz+0]; +s[67] = + g0[ix+0]*g7[iy+0]*g8[iz+0]; +s[68] = + g0[ix+0]*g6[iy+0]*g9[iz+0]; +s[69] = + g1[ix+0]*g4[iy+0]*g10[iz+0]; +s[70] = + g0[ix+0]*g5[iy+0]*g10[iz+0]; +s[71] = + g0[ix+0]*g4[iy+0]*g11[iz+0]; +s[72] = + g3[ix+0]*g0[iy+0]*g12[iz+0]; +s[73] = + g2[ix+0]*g1[iy+0]*g12[iz+0]; +s[74] = + g2[ix+0]*g0[iy+0]*g13[iz+0]; +s[75] = + g1[ix+0]*g2[iy+0]*g12[iz+0]; +s[76] = + g0[ix+0]*g3[iy+0]*g12[iz+0]; +s[77] = + g0[ix+0]*g2[iy+0]*g13[iz+0]; +s[78] = + g1[ix+0]*g0[iy+0]*g14[iz+0]; +s[79] = + g0[ix+0]*g1[iy+0]*g14[iz+0]; +s[80] = + g0[ix+0]*g0[iy+0]*g15[iz+0]; +if (gout_empty) { +gout[n*1+0] = + s[0] + 2*s[4] + 2*s[8] + s[40] + 2*s[44] + s[80]; +} else { +gout[n*1+0] += + s[0] + 2*s[4] + 2*s[8] + s[40] + 2*s[44] + s[80]; +}}} +void int1e_r4_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) { +FINT ng[] = {0, 4, 0, 0, 4, 1, 1, 1}; +CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); +} +CACHE_SIZE_T int1e_r4_cart(double *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {0, 4, 0, 0, 4, 1, 1, 1}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_r4; +return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 0); +} // int1e_r4_cart +CACHE_SIZE_T int1e_r4_sph(double *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {0, 4, 0, 0, 4, 1, 1, 1}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_r4; +return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 0); +} // int1e_r4_sph +CACHE_SIZE_T int1e_r4_spinor(double complex *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {0, 4, 0, 0, 4, 1, 1, 1}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_r4; +return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 0); +} // int1e_r4_spinor +ALL_CINT1E(int1e_r4) +ALL_CINT1E_FORTRAN_(int1e_r4) +/* */ +void CINTgout1e_int1e_rr(double *gout, double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +FINT nf = envs->nf; +FINT ix, iy, iz, n; +double *g0 = g; +double *g1 = g0 + envs->g_size * 3; +double *g2 = g1 + envs->g_size * 3; +double *g3 = g2 + envs->g_size * 3; +double drj[3]; +drj[0] = envs->rj[0] - envs->env[PTR_COMMON_ORIG+0]; +drj[1] = envs->rj[1] - envs->env[PTR_COMMON_ORIG+1]; +drj[2] = envs->rj[2] - envs->env[PTR_COMMON_ORIG+2]; +double s[9]; +G1E_RCJ(g1, g0, envs->i_l+0, envs->j_l+0, 0); +G1E_RCJ(g2, g0, envs->i_l+0, envs->j_l+1, 0); +G1E_RCJ(g3, g2, envs->i_l+0, envs->j_l+0, 0); +for (n = 0; n < nf; n++) { +ix = idx[0+n*3]; +iy = idx[1+n*3]; +iz = idx[2+n*3]; +s[0] = + g3[ix+0]*g0[iy+0]*g0[iz+0]; +s[1] = + g2[ix+0]*g1[iy+0]*g0[iz+0]; +s[2] = + g2[ix+0]*g0[iy+0]*g1[iz+0]; +s[3] = + g1[ix+0]*g2[iy+0]*g0[iz+0]; +s[4] = + g0[ix+0]*g3[iy+0]*g0[iz+0]; +s[5] = + g0[ix+0]*g2[iy+0]*g1[iz+0]; +s[6] = + g1[ix+0]*g0[iy+0]*g2[iz+0]; +s[7] = + g0[ix+0]*g1[iy+0]*g2[iz+0]; +s[8] = + g0[ix+0]*g0[iy+0]*g3[iz+0]; +if (gout_empty) { +gout[n*9+0] = + s[0]; +gout[n*9+1] = + s[1]; +gout[n*9+2] = + s[2]; +gout[n*9+3] = + s[3]; +gout[n*9+4] = + s[4]; +gout[n*9+5] = + s[5]; +gout[n*9+6] = + s[6]; +gout[n*9+7] = + s[7]; +gout[n*9+8] = + s[8]; +} else { +gout[n*9+0] += + s[0]; +gout[n*9+1] += + s[1]; +gout[n*9+2] += + s[2]; +gout[n*9+3] += + s[3]; +gout[n*9+4] += + s[4]; +gout[n*9+5] += + s[5]; +gout[n*9+6] += + s[6]; +gout[n*9+7] += + s[7]; +gout[n*9+8] += + s[8]; +}}} +void int1e_rr_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) { +FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 9}; +CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); +} +CACHE_SIZE_T int1e_rr_cart(double *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 9}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_rr; +return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 0); +} // int1e_rr_cart +CACHE_SIZE_T int1e_rr_sph(double *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 9}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_rr; +return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 0); +} // int1e_rr_sph +CACHE_SIZE_T int1e_rr_spinor(double complex *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 9}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_rr; +return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 0); +} // int1e_rr_spinor +ALL_CINT1E(int1e_rr) +ALL_CINT1E_FORTRAN_(int1e_rr) +/* */ +void CINTgout1e_int1e_rrr(double *gout, double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +FINT nf = envs->nf; +FINT ix, iy, iz, n; +double *g0 = g; +double *g1 = g0 + envs->g_size * 3; +double *g2 = g1 + envs->g_size * 3; +double *g3 = g2 + envs->g_size * 3; +double *g4 = g3 + envs->g_size * 3; +double *g5 = g4 + envs->g_size * 3; +double *g6 = g5 + envs->g_size * 3; +double *g7 = g6 + envs->g_size * 3; +double drj[3]; +drj[0] = envs->rj[0] - envs->env[PTR_COMMON_ORIG+0]; +drj[1] = envs->rj[1] - envs->env[PTR_COMMON_ORIG+1]; +drj[2] = envs->rj[2] - envs->env[PTR_COMMON_ORIG+2]; +double s[27]; +G1E_RCJ(g1, g0, envs->i_l+0, envs->j_l+0, 0); +G1E_RCJ(g2, g0, envs->i_l+0, envs->j_l+1, 0); +G1E_RCJ(g3, g2, envs->i_l+0, envs->j_l+0, 0); +G1E_RCJ(g4, g0, envs->i_l+0, envs->j_l+2, 0); +G1E_RCJ(g5, g4, envs->i_l+0, envs->j_l+0, 0); +G1E_RCJ(g6, g4, envs->i_l+0, envs->j_l+1, 0); +G1E_RCJ(g7, g6, envs->i_l+0, envs->j_l+0, 0); +for (n = 0; n < nf; n++) { +ix = idx[0+n*3]; +iy = idx[1+n*3]; +iz = idx[2+n*3]; +s[0] = + g7[ix+0]*g0[iy+0]*g0[iz+0]; +s[1] = + g6[ix+0]*g1[iy+0]*g0[iz+0]; +s[2] = + g6[ix+0]*g0[iy+0]*g1[iz+0]; +s[3] = + g5[ix+0]*g2[iy+0]*g0[iz+0]; +s[4] = + g4[ix+0]*g3[iy+0]*g0[iz+0]; +s[5] = + g4[ix+0]*g2[iy+0]*g1[iz+0]; +s[6] = + g5[ix+0]*g0[iy+0]*g2[iz+0]; +s[7] = + g4[ix+0]*g1[iy+0]*g2[iz+0]; +s[8] = + g4[ix+0]*g0[iy+0]*g3[iz+0]; +s[9] = + g3[ix+0]*g4[iy+0]*g0[iz+0]; +s[10] = + g2[ix+0]*g5[iy+0]*g0[iz+0]; +s[11] = + g2[ix+0]*g4[iy+0]*g1[iz+0]; +s[12] = + g1[ix+0]*g6[iy+0]*g0[iz+0]; +s[13] = + g0[ix+0]*g7[iy+0]*g0[iz+0]; +s[14] = + g0[ix+0]*g6[iy+0]*g1[iz+0]; +s[15] = + g1[ix+0]*g4[iy+0]*g2[iz+0]; +s[16] = + g0[ix+0]*g5[iy+0]*g2[iz+0]; +s[17] = + g0[ix+0]*g4[iy+0]*g3[iz+0]; +s[18] = + g3[ix+0]*g0[iy+0]*g4[iz+0]; +s[19] = + g2[ix+0]*g1[iy+0]*g4[iz+0]; +s[20] = + g2[ix+0]*g0[iy+0]*g5[iz+0]; +s[21] = + g1[ix+0]*g2[iy+0]*g4[iz+0]; +s[22] = + g0[ix+0]*g3[iy+0]*g4[iz+0]; +s[23] = + g0[ix+0]*g2[iy+0]*g5[iz+0]; +s[24] = + g1[ix+0]*g0[iy+0]*g6[iz+0]; +s[25] = + g0[ix+0]*g1[iy+0]*g6[iz+0]; +s[26] = + g0[ix+0]*g0[iy+0]*g7[iz+0]; +if (gout_empty) { +gout[n*27+0] = + s[0]; +gout[n*27+1] = + s[1]; +gout[n*27+2] = + s[2]; +gout[n*27+3] = + s[3]; +gout[n*27+4] = + s[4]; +gout[n*27+5] = + s[5]; +gout[n*27+6] = + s[6]; +gout[n*27+7] = + s[7]; +gout[n*27+8] = + s[8]; +gout[n*27+9] = + s[9]; +gout[n*27+10] = + s[10]; +gout[n*27+11] = + s[11]; +gout[n*27+12] = + s[12]; +gout[n*27+13] = + s[13]; +gout[n*27+14] = + s[14]; +gout[n*27+15] = + s[15]; +gout[n*27+16] = + s[16]; +gout[n*27+17] = + s[17]; +gout[n*27+18] = + s[18]; +gout[n*27+19] = + s[19]; +gout[n*27+20] = + s[20]; +gout[n*27+21] = + s[21]; +gout[n*27+22] = + s[22]; +gout[n*27+23] = + s[23]; +gout[n*27+24] = + s[24]; +gout[n*27+25] = + s[25]; +gout[n*27+26] = + s[26]; +} else { +gout[n*27+0] += + s[0]; +gout[n*27+1] += + s[1]; +gout[n*27+2] += + s[2]; +gout[n*27+3] += + s[3]; +gout[n*27+4] += + s[4]; +gout[n*27+5] += + s[5]; +gout[n*27+6] += + s[6]; +gout[n*27+7] += + s[7]; +gout[n*27+8] += + s[8]; +gout[n*27+9] += + s[9]; +gout[n*27+10] += + s[10]; +gout[n*27+11] += + s[11]; +gout[n*27+12] += + s[12]; +gout[n*27+13] += + s[13]; +gout[n*27+14] += + s[14]; +gout[n*27+15] += + s[15]; +gout[n*27+16] += + s[16]; +gout[n*27+17] += + s[17]; +gout[n*27+18] += + s[18]; +gout[n*27+19] += + s[19]; +gout[n*27+20] += + s[20]; +gout[n*27+21] += + s[21]; +gout[n*27+22] += + s[22]; +gout[n*27+23] += + s[23]; +gout[n*27+24] += + s[24]; +gout[n*27+25] += + s[25]; +gout[n*27+26] += + s[26]; +}}} +void int1e_rrr_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) { +FINT ng[] = {0, 3, 0, 0, 3, 1, 1, 27}; +CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); +} +CACHE_SIZE_T int1e_rrr_cart(double *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {0, 3, 0, 0, 3, 1, 1, 27}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_rrr; +return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 0); +} // int1e_rrr_cart +CACHE_SIZE_T int1e_rrr_sph(double *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {0, 3, 0, 0, 3, 1, 1, 27}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_rrr; +return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 0); +} // int1e_rrr_sph +CACHE_SIZE_T int1e_rrr_spinor(double complex *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {0, 3, 0, 0, 3, 1, 1, 27}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_rrr; +return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 0); +} // int1e_rrr_spinor +ALL_CINT1E(int1e_rrr) +ALL_CINT1E_FORTRAN_(int1e_rrr) +/* */ +void CINTgout1e_int1e_rrrr(double *gout, double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +FINT nf = envs->nf; +FINT ix, iy, iz, n; +double *g0 = g; +double *g1 = g0 + envs->g_size * 3; +double *g2 = g1 + envs->g_size * 3; +double *g3 = g2 + envs->g_size * 3; +double *g4 = g3 + envs->g_size * 3; +double *g5 = g4 + envs->g_size * 3; +double *g6 = g5 + envs->g_size * 3; +double *g7 = g6 + envs->g_size * 3; +double *g8 = g7 + envs->g_size * 3; +double *g9 = g8 + envs->g_size * 3; +double *g10 = g9 + envs->g_size * 3; +double *g11 = g10 + envs->g_size * 3; +double *g12 = g11 + envs->g_size * 3; +double *g13 = g12 + envs->g_size * 3; +double *g14 = g13 + envs->g_size * 3; +double *g15 = g14 + envs->g_size * 3; +double drj[3]; +drj[0] = envs->rj[0] - envs->env[PTR_COMMON_ORIG+0]; +drj[1] = envs->rj[1] - envs->env[PTR_COMMON_ORIG+1]; +drj[2] = envs->rj[2] - envs->env[PTR_COMMON_ORIG+2]; +double s[81]; +G1E_RCJ(g1, g0, envs->i_l+0, envs->j_l+0, 0); +G1E_RCJ(g2, g0, envs->i_l+0, envs->j_l+1, 0); +G1E_RCJ(g3, g2, envs->i_l+0, envs->j_l+0, 0); +G1E_RCJ(g4, g0, envs->i_l+0, envs->j_l+2, 0); +G1E_RCJ(g5, g4, envs->i_l+0, envs->j_l+0, 0); +G1E_RCJ(g6, g4, envs->i_l+0, envs->j_l+1, 0); +G1E_RCJ(g7, g6, envs->i_l+0, envs->j_l+0, 0); +G1E_RCJ(g8, g0, envs->i_l+0, envs->j_l+3, 0); +G1E_RCJ(g9, g8, envs->i_l+0, envs->j_l+0, 0); +G1E_RCJ(g10, g8, envs->i_l+0, envs->j_l+1, 0); +G1E_RCJ(g11, g10, envs->i_l+0, envs->j_l+0, 0); +G1E_RCJ(g12, g8, envs->i_l+0, envs->j_l+2, 0); +G1E_RCJ(g13, g12, envs->i_l+0, envs->j_l+0, 0); +G1E_RCJ(g14, g12, envs->i_l+0, envs->j_l+1, 0); +G1E_RCJ(g15, g14, envs->i_l+0, envs->j_l+0, 0); +for (n = 0; n < nf; n++) { +ix = idx[0+n*3]; +iy = idx[1+n*3]; +iz = idx[2+n*3]; +s[0] = + g15[ix+0]*g0[iy+0]*g0[iz+0]; +s[1] = + g14[ix+0]*g1[iy+0]*g0[iz+0]; +s[2] = + g14[ix+0]*g0[iy+0]*g1[iz+0]; +s[3] = + g13[ix+0]*g2[iy+0]*g0[iz+0]; +s[4] = + g12[ix+0]*g3[iy+0]*g0[iz+0]; +s[5] = + g12[ix+0]*g2[iy+0]*g1[iz+0]; +s[6] = + g13[ix+0]*g0[iy+0]*g2[iz+0]; +s[7] = + g12[ix+0]*g1[iy+0]*g2[iz+0]; +s[8] = + g12[ix+0]*g0[iy+0]*g3[iz+0]; +s[9] = + g11[ix+0]*g4[iy+0]*g0[iz+0]; +s[10] = + g10[ix+0]*g5[iy+0]*g0[iz+0]; +s[11] = + g10[ix+0]*g4[iy+0]*g1[iz+0]; +s[12] = + g9[ix+0]*g6[iy+0]*g0[iz+0]; +s[13] = + g8[ix+0]*g7[iy+0]*g0[iz+0]; +s[14] = + g8[ix+0]*g6[iy+0]*g1[iz+0]; +s[15] = + g9[ix+0]*g4[iy+0]*g2[iz+0]; +s[16] = + g8[ix+0]*g5[iy+0]*g2[iz+0]; +s[17] = + g8[ix+0]*g4[iy+0]*g3[iz+0]; +s[18] = + g11[ix+0]*g0[iy+0]*g4[iz+0]; +s[19] = + g10[ix+0]*g1[iy+0]*g4[iz+0]; +s[20] = + g10[ix+0]*g0[iy+0]*g5[iz+0]; +s[21] = + g9[ix+0]*g2[iy+0]*g4[iz+0]; +s[22] = + g8[ix+0]*g3[iy+0]*g4[iz+0]; +s[23] = + g8[ix+0]*g2[iy+0]*g5[iz+0]; +s[24] = + g9[ix+0]*g0[iy+0]*g6[iz+0]; +s[25] = + g8[ix+0]*g1[iy+0]*g6[iz+0]; +s[26] = + g8[ix+0]*g0[iy+0]*g7[iz+0]; +s[27] = + g7[ix+0]*g8[iy+0]*g0[iz+0]; +s[28] = + g6[ix+0]*g9[iy+0]*g0[iz+0]; +s[29] = + g6[ix+0]*g8[iy+0]*g1[iz+0]; +s[30] = + g5[ix+0]*g10[iy+0]*g0[iz+0]; +s[31] = + g4[ix+0]*g11[iy+0]*g0[iz+0]; +s[32] = + g4[ix+0]*g10[iy+0]*g1[iz+0]; +s[33] = + g5[ix+0]*g8[iy+0]*g2[iz+0]; +s[34] = + g4[ix+0]*g9[iy+0]*g2[iz+0]; +s[35] = + g4[ix+0]*g8[iy+0]*g3[iz+0]; +s[36] = + g3[ix+0]*g12[iy+0]*g0[iz+0]; +s[37] = + g2[ix+0]*g13[iy+0]*g0[iz+0]; +s[38] = + g2[ix+0]*g12[iy+0]*g1[iz+0]; +s[39] = + g1[ix+0]*g14[iy+0]*g0[iz+0]; +s[40] = + g0[ix+0]*g15[iy+0]*g0[iz+0]; +s[41] = + g0[ix+0]*g14[iy+0]*g1[iz+0]; +s[42] = + g1[ix+0]*g12[iy+0]*g2[iz+0]; +s[43] = + g0[ix+0]*g13[iy+0]*g2[iz+0]; +s[44] = + g0[ix+0]*g12[iy+0]*g3[iz+0]; +s[45] = + g3[ix+0]*g8[iy+0]*g4[iz+0]; +s[46] = + g2[ix+0]*g9[iy+0]*g4[iz+0]; +s[47] = + g2[ix+0]*g8[iy+0]*g5[iz+0]; +s[48] = + g1[ix+0]*g10[iy+0]*g4[iz+0]; +s[49] = + g0[ix+0]*g11[iy+0]*g4[iz+0]; +s[50] = + g0[ix+0]*g10[iy+0]*g5[iz+0]; +s[51] = + g1[ix+0]*g8[iy+0]*g6[iz+0]; +s[52] = + g0[ix+0]*g9[iy+0]*g6[iz+0]; +s[53] = + g0[ix+0]*g8[iy+0]*g7[iz+0]; +s[54] = + g7[ix+0]*g0[iy+0]*g8[iz+0]; +s[55] = + g6[ix+0]*g1[iy+0]*g8[iz+0]; +s[56] = + g6[ix+0]*g0[iy+0]*g9[iz+0]; +s[57] = + g5[ix+0]*g2[iy+0]*g8[iz+0]; +s[58] = + g4[ix+0]*g3[iy+0]*g8[iz+0]; +s[59] = + g4[ix+0]*g2[iy+0]*g9[iz+0]; +s[60] = + g5[ix+0]*g0[iy+0]*g10[iz+0]; +s[61] = + g4[ix+0]*g1[iy+0]*g10[iz+0]; +s[62] = + g4[ix+0]*g0[iy+0]*g11[iz+0]; +s[63] = + g3[ix+0]*g4[iy+0]*g8[iz+0]; +s[64] = + g2[ix+0]*g5[iy+0]*g8[iz+0]; +s[65] = + g2[ix+0]*g4[iy+0]*g9[iz+0]; +s[66] = + g1[ix+0]*g6[iy+0]*g8[iz+0]; +s[67] = + g0[ix+0]*g7[iy+0]*g8[iz+0]; +s[68] = + g0[ix+0]*g6[iy+0]*g9[iz+0]; +s[69] = + g1[ix+0]*g4[iy+0]*g10[iz+0]; +s[70] = + g0[ix+0]*g5[iy+0]*g10[iz+0]; +s[71] = + g0[ix+0]*g4[iy+0]*g11[iz+0]; +s[72] = + g3[ix+0]*g0[iy+0]*g12[iz+0]; +s[73] = + g2[ix+0]*g1[iy+0]*g12[iz+0]; +s[74] = + g2[ix+0]*g0[iy+0]*g13[iz+0]; +s[75] = + g1[ix+0]*g2[iy+0]*g12[iz+0]; +s[76] = + g0[ix+0]*g3[iy+0]*g12[iz+0]; +s[77] = + g0[ix+0]*g2[iy+0]*g13[iz+0]; +s[78] = + g1[ix+0]*g0[iy+0]*g14[iz+0]; +s[79] = + g0[ix+0]*g1[iy+0]*g14[iz+0]; +s[80] = + g0[ix+0]*g0[iy+0]*g15[iz+0]; +if (gout_empty) { +gout[n*81+0] = + s[0]; +gout[n*81+1] = + s[1]; +gout[n*81+2] = + s[2]; +gout[n*81+3] = + s[3]; +gout[n*81+4] = + s[4]; +gout[n*81+5] = + s[5]; +gout[n*81+6] = + s[6]; +gout[n*81+7] = + s[7]; +gout[n*81+8] = + s[8]; +gout[n*81+9] = + s[9]; +gout[n*81+10] = + s[10]; +gout[n*81+11] = + s[11]; +gout[n*81+12] = + s[12]; +gout[n*81+13] = + s[13]; +gout[n*81+14] = + s[14]; +gout[n*81+15] = + s[15]; +gout[n*81+16] = + s[16]; +gout[n*81+17] = + s[17]; +gout[n*81+18] = + s[18]; +gout[n*81+19] = + s[19]; +gout[n*81+20] = + s[20]; +gout[n*81+21] = + s[21]; +gout[n*81+22] = + s[22]; +gout[n*81+23] = + s[23]; +gout[n*81+24] = + s[24]; +gout[n*81+25] = + s[25]; +gout[n*81+26] = + s[26]; +gout[n*81+27] = + s[27]; +gout[n*81+28] = + s[28]; +gout[n*81+29] = + s[29]; +gout[n*81+30] = + s[30]; +gout[n*81+31] = + s[31]; +gout[n*81+32] = + s[32]; +gout[n*81+33] = + s[33]; +gout[n*81+34] = + s[34]; +gout[n*81+35] = + s[35]; +gout[n*81+36] = + s[36]; +gout[n*81+37] = + s[37]; +gout[n*81+38] = + s[38]; +gout[n*81+39] = + s[39]; +gout[n*81+40] = + s[40]; +gout[n*81+41] = + s[41]; +gout[n*81+42] = + s[42]; +gout[n*81+43] = + s[43]; +gout[n*81+44] = + s[44]; +gout[n*81+45] = + s[45]; +gout[n*81+46] = + s[46]; +gout[n*81+47] = + s[47]; +gout[n*81+48] = + s[48]; +gout[n*81+49] = + s[49]; +gout[n*81+50] = + s[50]; +gout[n*81+51] = + s[51]; +gout[n*81+52] = + s[52]; +gout[n*81+53] = + s[53]; +gout[n*81+54] = + s[54]; +gout[n*81+55] = + s[55]; +gout[n*81+56] = + s[56]; +gout[n*81+57] = + s[57]; +gout[n*81+58] = + s[58]; +gout[n*81+59] = + s[59]; +gout[n*81+60] = + s[60]; +gout[n*81+61] = + s[61]; +gout[n*81+62] = + s[62]; +gout[n*81+63] = + s[63]; +gout[n*81+64] = + s[64]; +gout[n*81+65] = + s[65]; +gout[n*81+66] = + s[66]; +gout[n*81+67] = + s[67]; +gout[n*81+68] = + s[68]; +gout[n*81+69] = + s[69]; +gout[n*81+70] = + s[70]; +gout[n*81+71] = + s[71]; +gout[n*81+72] = + s[72]; +gout[n*81+73] = + s[73]; +gout[n*81+74] = + s[74]; +gout[n*81+75] = + s[75]; +gout[n*81+76] = + s[76]; +gout[n*81+77] = + s[77]; +gout[n*81+78] = + s[78]; +gout[n*81+79] = + s[79]; +gout[n*81+80] = + s[80]; +} else { +gout[n*81+0] += + s[0]; +gout[n*81+1] += + s[1]; +gout[n*81+2] += + s[2]; +gout[n*81+3] += + s[3]; +gout[n*81+4] += + s[4]; +gout[n*81+5] += + s[5]; +gout[n*81+6] += + s[6]; +gout[n*81+7] += + s[7]; +gout[n*81+8] += + s[8]; +gout[n*81+9] += + s[9]; +gout[n*81+10] += + s[10]; +gout[n*81+11] += + s[11]; +gout[n*81+12] += + s[12]; +gout[n*81+13] += + s[13]; +gout[n*81+14] += + s[14]; +gout[n*81+15] += + s[15]; +gout[n*81+16] += + s[16]; +gout[n*81+17] += + s[17]; +gout[n*81+18] += + s[18]; +gout[n*81+19] += + s[19]; +gout[n*81+20] += + s[20]; +gout[n*81+21] += + s[21]; +gout[n*81+22] += + s[22]; +gout[n*81+23] += + s[23]; +gout[n*81+24] += + s[24]; +gout[n*81+25] += + s[25]; +gout[n*81+26] += + s[26]; +gout[n*81+27] += + s[27]; +gout[n*81+28] += + s[28]; +gout[n*81+29] += + s[29]; +gout[n*81+30] += + s[30]; +gout[n*81+31] += + s[31]; +gout[n*81+32] += + s[32]; +gout[n*81+33] += + s[33]; +gout[n*81+34] += + s[34]; +gout[n*81+35] += + s[35]; +gout[n*81+36] += + s[36]; +gout[n*81+37] += + s[37]; +gout[n*81+38] += + s[38]; +gout[n*81+39] += + s[39]; +gout[n*81+40] += + s[40]; +gout[n*81+41] += + s[41]; +gout[n*81+42] += + s[42]; +gout[n*81+43] += + s[43]; +gout[n*81+44] += + s[44]; +gout[n*81+45] += + s[45]; +gout[n*81+46] += + s[46]; +gout[n*81+47] += + s[47]; +gout[n*81+48] += + s[48]; +gout[n*81+49] += + s[49]; +gout[n*81+50] += + s[50]; +gout[n*81+51] += + s[51]; +gout[n*81+52] += + s[52]; +gout[n*81+53] += + s[53]; +gout[n*81+54] += + s[54]; +gout[n*81+55] += + s[55]; +gout[n*81+56] += + s[56]; +gout[n*81+57] += + s[57]; +gout[n*81+58] += + s[58]; +gout[n*81+59] += + s[59]; +gout[n*81+60] += + s[60]; +gout[n*81+61] += + s[61]; +gout[n*81+62] += + s[62]; +gout[n*81+63] += + s[63]; +gout[n*81+64] += + s[64]; +gout[n*81+65] += + s[65]; +gout[n*81+66] += + s[66]; +gout[n*81+67] += + s[67]; +gout[n*81+68] += + s[68]; +gout[n*81+69] += + s[69]; +gout[n*81+70] += + s[70]; +gout[n*81+71] += + s[71]; +gout[n*81+72] += + s[72]; +gout[n*81+73] += + s[73]; +gout[n*81+74] += + s[74]; +gout[n*81+75] += + s[75]; +gout[n*81+76] += + s[76]; +gout[n*81+77] += + s[77]; +gout[n*81+78] += + s[78]; +gout[n*81+79] += + s[79]; +gout[n*81+80] += + s[80]; +}}} +void int1e_rrrr_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) { +FINT ng[] = {0, 4, 0, 0, 4, 1, 1, 81}; +CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); +} +CACHE_SIZE_T int1e_rrrr_cart(double *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {0, 4, 0, 0, 4, 1, 1, 81}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_rrrr; +return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 0); +} // int1e_rrrr_cart +CACHE_SIZE_T int1e_rrrr_sph(double *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {0, 4, 0, 0, 4, 1, 1, 81}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_rrrr; +return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 0); +} // int1e_rrrr_sph +CACHE_SIZE_T int1e_rrrr_spinor(double complex *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {0, 4, 0, 0, 4, 1, 1, 81}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_rrrr; +return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 0); +} // int1e_rrrr_spinor +ALL_CINT1E(int1e_rrrr) +ALL_CINT1E_FORTRAN_(int1e_rrrr) +/* */ +void CINTgout1e_int1e_z_origj(double *gout, double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +FINT nf = envs->nf; +FINT ix, iy, iz, n; +double *g0 = g; +double *g1 = g0 + envs->g_size * 3; +double s[3]; +G1E_R_J(g1, g0, envs->i_l+0, envs->j_l+0, 0); +for (n = 0; n < nf; n++) { +ix = idx[0+n*3]; +iy = idx[1+n*3]; +iz = idx[2+n*3]; +s[0] = + g1[ix+0]*g0[iy+0]*g0[iz+0]; +s[1] = + g0[ix+0]*g1[iy+0]*g0[iz+0]; +s[2] = + g0[ix+0]*g0[iy+0]*g1[iz+0]; +if (gout_empty) { +gout[n*1+0] = + s[2]; +} else { +gout[n*1+0] += + s[2]; +}}} +void int1e_z_origj_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) { +FINT ng[] = {0, 1, 0, 0, 1, 1, 1, 1}; +CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); +} +CACHE_SIZE_T int1e_z_origj_cart(double *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {0, 1, 0, 0, 1, 1, 1, 1}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_z_origj; +return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 0); +} // int1e_z_origj_cart +CACHE_SIZE_T int1e_z_origj_sph(double *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {0, 1, 0, 0, 1, 1, 1, 1}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_z_origj; +return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 0); +} // int1e_z_origj_sph +CACHE_SIZE_T int1e_z_origj_spinor(double complex *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {0, 1, 0, 0, 1, 1, 1, 1}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_z_origj; +return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 0); +} // int1e_z_origj_spinor +ALL_CINT1E(int1e_z_origj) +ALL_CINT1E_FORTRAN_(int1e_z_origj) +/* */ +void CINTgout1e_int1e_zz_origj(double *gout, double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +FINT nf = envs->nf; +FINT ix, iy, iz, n; +double *g0 = g; +double *g1 = g0 + envs->g_size * 3; +double *g2 = g1 + envs->g_size * 3; +double *g3 = g2 + envs->g_size * 3; +double s[9]; +G1E_R_J(g1, g0, envs->i_l+0, envs->j_l+0, 0); +G1E_R_J(g2, g0, envs->i_l+0, envs->j_l+1, 0); +G1E_R_J(g3, g2, envs->i_l+0, envs->j_l+0, 0); +for (n = 0; n < nf; n++) { +ix = idx[0+n*3]; +iy = idx[1+n*3]; +iz = idx[2+n*3]; +s[0] = + g3[ix+0]*g0[iy+0]*g0[iz+0]; +s[1] = + g2[ix+0]*g1[iy+0]*g0[iz+0]; +s[2] = + g2[ix+0]*g0[iy+0]*g1[iz+0]; +s[3] = + g1[ix+0]*g2[iy+0]*g0[iz+0]; +s[4] = + g0[ix+0]*g3[iy+0]*g0[iz+0]; +s[5] = + g0[ix+0]*g2[iy+0]*g1[iz+0]; +s[6] = + g1[ix+0]*g0[iy+0]*g2[iz+0]; +s[7] = + g0[ix+0]*g1[iy+0]*g2[iz+0]; +s[8] = + g0[ix+0]*g0[iy+0]*g3[iz+0]; +if (gout_empty) { +gout[n*1+0] = + s[8]; +} else { +gout[n*1+0] += + s[8]; +}}} +void int1e_zz_origj_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) { +FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 1}; +CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); +} +CACHE_SIZE_T int1e_zz_origj_cart(double *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 1}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_zz_origj; +return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 0); +} // int1e_zz_origj_cart +CACHE_SIZE_T int1e_zz_origj_sph(double *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 1}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_zz_origj; +return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 0); +} // int1e_zz_origj_sph +CACHE_SIZE_T int1e_zz_origj_spinor(double complex *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 1}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_zz_origj; +return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 0); +} // int1e_zz_origj_spinor +ALL_CINT1E(int1e_zz_origj) +ALL_CINT1E_FORTRAN_(int1e_zz_origj) +/* */ +void CINTgout1e_int1e_r_origj(double *gout, double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +FINT nf = envs->nf; +FINT ix, iy, iz, n; +double *g0 = g; +double *g1 = g0 + envs->g_size * 3; +double s[3]; +G1E_R_J(g1, g0, envs->i_l+0, envs->j_l+0, 0); +for (n = 0; n < nf; n++) { +ix = idx[0+n*3]; +iy = idx[1+n*3]; +iz = idx[2+n*3]; +s[0] = + g1[ix+0]*g0[iy+0]*g0[iz+0]; +s[1] = + g0[ix+0]*g1[iy+0]*g0[iz+0]; +s[2] = + g0[ix+0]*g0[iy+0]*g1[iz+0]; +if (gout_empty) { +gout[n*3+0] = + s[0]; +gout[n*3+1] = + s[1]; +gout[n*3+2] = + s[2]; +} else { +gout[n*3+0] += + s[0]; +gout[n*3+1] += + s[1]; +gout[n*3+2] += + s[2]; +}}} +void int1e_r_origj_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) { +FINT ng[] = {0, 1, 0, 0, 1, 1, 1, 3}; +CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); +} +CACHE_SIZE_T int1e_r_origj_cart(double *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {0, 1, 0, 0, 1, 1, 1, 3}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_r_origj; +return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 0); +} // int1e_r_origj_cart +CACHE_SIZE_T int1e_r_origj_sph(double *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {0, 1, 0, 0, 1, 1, 1, 3}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_r_origj; +return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 0); +} // int1e_r_origj_sph +CACHE_SIZE_T int1e_r_origj_spinor(double complex *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {0, 1, 0, 0, 1, 1, 1, 3}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_r_origj; +return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 0); +} // int1e_r_origj_spinor +ALL_CINT1E(int1e_r_origj) +ALL_CINT1E_FORTRAN_(int1e_r_origj) +/* */ +void CINTgout1e_int1e_rr_origj(double *gout, double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +FINT nf = envs->nf; +FINT ix, iy, iz, n; +double *g0 = g; +double *g1 = g0 + envs->g_size * 3; +double *g2 = g1 + envs->g_size * 3; +double *g3 = g2 + envs->g_size * 3; +double s[9]; +G1E_R_J(g1, g0, envs->i_l+0, envs->j_l+0, 0); +G1E_R_J(g2, g0, envs->i_l+0, envs->j_l+1, 0); +G1E_R_J(g3, g2, envs->i_l+0, envs->j_l+0, 0); +for (n = 0; n < nf; n++) { +ix = idx[0+n*3]; +iy = idx[1+n*3]; +iz = idx[2+n*3]; +s[0] = + g3[ix+0]*g0[iy+0]*g0[iz+0]; +s[1] = + g2[ix+0]*g1[iy+0]*g0[iz+0]; +s[2] = + g2[ix+0]*g0[iy+0]*g1[iz+0]; +s[3] = + g1[ix+0]*g2[iy+0]*g0[iz+0]; +s[4] = + g0[ix+0]*g3[iy+0]*g0[iz+0]; +s[5] = + g0[ix+0]*g2[iy+0]*g1[iz+0]; +s[6] = + g1[ix+0]*g0[iy+0]*g2[iz+0]; +s[7] = + g0[ix+0]*g1[iy+0]*g2[iz+0]; +s[8] = + g0[ix+0]*g0[iy+0]*g3[iz+0]; +if (gout_empty) { +gout[n*9+0] = + s[0]; +gout[n*9+1] = + s[1]; +gout[n*9+2] = + s[2]; +gout[n*9+3] = + s[3]; +gout[n*9+4] = + s[4]; +gout[n*9+5] = + s[5]; +gout[n*9+6] = + s[6]; +gout[n*9+7] = + s[7]; +gout[n*9+8] = + s[8]; +} else { +gout[n*9+0] += + s[0]; +gout[n*9+1] += + s[1]; +gout[n*9+2] += + s[2]; +gout[n*9+3] += + s[3]; +gout[n*9+4] += + s[4]; +gout[n*9+5] += + s[5]; +gout[n*9+6] += + s[6]; +gout[n*9+7] += + s[7]; +gout[n*9+8] += + s[8]; +}}} +void int1e_rr_origj_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) { +FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 9}; +CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); +} +CACHE_SIZE_T int1e_rr_origj_cart(double *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 9}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_rr_origj; +return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 0); +} // int1e_rr_origj_cart +CACHE_SIZE_T int1e_rr_origj_sph(double *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 9}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_rr_origj; +return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 0); +} // int1e_rr_origj_sph +CACHE_SIZE_T int1e_rr_origj_spinor(double complex *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 9}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_rr_origj; +return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 0); +} // int1e_rr_origj_spinor +ALL_CINT1E(int1e_rr_origj) +ALL_CINT1E_FORTRAN_(int1e_rr_origj) +/* */ +void CINTgout1e_int1e_r2_origj(double *gout, double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +FINT nf = envs->nf; +FINT ix, iy, iz, n; +double *g0 = g; +double *g1 = g0 + envs->g_size * 3; +double *g2 = g1 + envs->g_size * 3; +double *g3 = g2 + envs->g_size * 3; +double s[9]; +G1E_R_J(g1, g0, envs->i_l+0, envs->j_l+0, 0); +G1E_R_J(g2, g0, envs->i_l+0, envs->j_l+1, 0); +G1E_R_J(g3, g2, envs->i_l+0, envs->j_l+0, 0); +for (n = 0; n < nf; n++) { +ix = idx[0+n*3]; +iy = idx[1+n*3]; +iz = idx[2+n*3]; +s[0] = + g3[ix+0]*g0[iy+0]*g0[iz+0]; +s[1] = + g2[ix+0]*g1[iy+0]*g0[iz+0]; +s[2] = + g2[ix+0]*g0[iy+0]*g1[iz+0]; +s[3] = + g1[ix+0]*g2[iy+0]*g0[iz+0]; +s[4] = + g0[ix+0]*g3[iy+0]*g0[iz+0]; +s[5] = + g0[ix+0]*g2[iy+0]*g1[iz+0]; +s[6] = + g1[ix+0]*g0[iy+0]*g2[iz+0]; +s[7] = + g0[ix+0]*g1[iy+0]*g2[iz+0]; +s[8] = + g0[ix+0]*g0[iy+0]*g3[iz+0]; +if (gout_empty) { +gout[n*1+0] = + s[0] + s[4] + s[8]; +} else { +gout[n*1+0] += + s[0] + s[4] + s[8]; +}}} +void int1e_r2_origj_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) { +FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 1}; +CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); +} +CACHE_SIZE_T int1e_r2_origj_cart(double *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 1}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_r2_origj; +return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 0); +} // int1e_r2_origj_cart +CACHE_SIZE_T int1e_r2_origj_sph(double *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 1}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_r2_origj; +return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 0); +} // int1e_r2_origj_sph +CACHE_SIZE_T int1e_r2_origj_spinor(double complex *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 1}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_r2_origj; +return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 0); +} // int1e_r2_origj_spinor +ALL_CINT1E(int1e_r2_origj) +ALL_CINT1E_FORTRAN_(int1e_r2_origj) +/* */ +void CINTgout1e_int1e_r4_origj(double *gout, double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +FINT nf = envs->nf; +FINT ix, iy, iz, n; +double *g0 = g; +double *g1 = g0 + envs->g_size * 3; +double *g2 = g1 + envs->g_size * 3; +double *g3 = g2 + envs->g_size * 3; +double *g4 = g3 + envs->g_size * 3; +double *g5 = g4 + envs->g_size * 3; +double *g6 = g5 + envs->g_size * 3; +double *g7 = g6 + envs->g_size * 3; +double *g8 = g7 + envs->g_size * 3; +double *g9 = g8 + envs->g_size * 3; +double *g10 = g9 + envs->g_size * 3; +double *g11 = g10 + envs->g_size * 3; +double *g12 = g11 + envs->g_size * 3; +double *g13 = g12 + envs->g_size * 3; +double *g14 = g13 + envs->g_size * 3; +double *g15 = g14 + envs->g_size * 3; +double s[81]; +G1E_R_J(g1, g0, envs->i_l+0, envs->j_l+0, 0); +G1E_R_J(g2, g0, envs->i_l+0, envs->j_l+1, 0); +G1E_R_J(g3, g2, envs->i_l+0, envs->j_l+0, 0); +G1E_R_J(g4, g0, envs->i_l+0, envs->j_l+2, 0); +G1E_R_J(g5, g4, envs->i_l+0, envs->j_l+0, 0); +G1E_R_J(g6, g4, envs->i_l+0, envs->j_l+1, 0); +G1E_R_J(g7, g6, envs->i_l+0, envs->j_l+0, 0); +G1E_R_J(g8, g0, envs->i_l+0, envs->j_l+3, 0); +G1E_R_J(g9, g8, envs->i_l+0, envs->j_l+0, 0); +G1E_R_J(g10, g8, envs->i_l+0, envs->j_l+1, 0); +G1E_R_J(g11, g10, envs->i_l+0, envs->j_l+0, 0); +G1E_R_J(g12, g8, envs->i_l+0, envs->j_l+2, 0); +G1E_R_J(g13, g12, envs->i_l+0, envs->j_l+0, 0); +G1E_R_J(g14, g12, envs->i_l+0, envs->j_l+1, 0); +G1E_R_J(g15, g14, envs->i_l+0, envs->j_l+0, 0); +for (n = 0; n < nf; n++) { +ix = idx[0+n*3]; +iy = idx[1+n*3]; +iz = idx[2+n*3]; +s[0] = + g15[ix+0]*g0[iy+0]*g0[iz+0]; +s[1] = + g14[ix+0]*g1[iy+0]*g0[iz+0]; +s[2] = + g14[ix+0]*g0[iy+0]*g1[iz+0]; +s[3] = + g13[ix+0]*g2[iy+0]*g0[iz+0]; +s[4] = + g12[ix+0]*g3[iy+0]*g0[iz+0]; +s[5] = + g12[ix+0]*g2[iy+0]*g1[iz+0]; +s[6] = + g13[ix+0]*g0[iy+0]*g2[iz+0]; +s[7] = + g12[ix+0]*g1[iy+0]*g2[iz+0]; +s[8] = + g12[ix+0]*g0[iy+0]*g3[iz+0]; +s[9] = + g11[ix+0]*g4[iy+0]*g0[iz+0]; +s[10] = + g10[ix+0]*g5[iy+0]*g0[iz+0]; +s[11] = + g10[ix+0]*g4[iy+0]*g1[iz+0]; +s[12] = + g9[ix+0]*g6[iy+0]*g0[iz+0]; +s[13] = + g8[ix+0]*g7[iy+0]*g0[iz+0]; +s[14] = + g8[ix+0]*g6[iy+0]*g1[iz+0]; +s[15] = + g9[ix+0]*g4[iy+0]*g2[iz+0]; +s[16] = + g8[ix+0]*g5[iy+0]*g2[iz+0]; +s[17] = + g8[ix+0]*g4[iy+0]*g3[iz+0]; +s[18] = + g11[ix+0]*g0[iy+0]*g4[iz+0]; +s[19] = + g10[ix+0]*g1[iy+0]*g4[iz+0]; +s[20] = + g10[ix+0]*g0[iy+0]*g5[iz+0]; +s[21] = + g9[ix+0]*g2[iy+0]*g4[iz+0]; +s[22] = + g8[ix+0]*g3[iy+0]*g4[iz+0]; +s[23] = + g8[ix+0]*g2[iy+0]*g5[iz+0]; +s[24] = + g9[ix+0]*g0[iy+0]*g6[iz+0]; +s[25] = + g8[ix+0]*g1[iy+0]*g6[iz+0]; +s[26] = + g8[ix+0]*g0[iy+0]*g7[iz+0]; +s[27] = + g7[ix+0]*g8[iy+0]*g0[iz+0]; +s[28] = + g6[ix+0]*g9[iy+0]*g0[iz+0]; +s[29] = + g6[ix+0]*g8[iy+0]*g1[iz+0]; +s[30] = + g5[ix+0]*g10[iy+0]*g0[iz+0]; +s[31] = + g4[ix+0]*g11[iy+0]*g0[iz+0]; +s[32] = + g4[ix+0]*g10[iy+0]*g1[iz+0]; +s[33] = + g5[ix+0]*g8[iy+0]*g2[iz+0]; +s[34] = + g4[ix+0]*g9[iy+0]*g2[iz+0]; +s[35] = + g4[ix+0]*g8[iy+0]*g3[iz+0]; +s[36] = + g3[ix+0]*g12[iy+0]*g0[iz+0]; +s[37] = + g2[ix+0]*g13[iy+0]*g0[iz+0]; +s[38] = + g2[ix+0]*g12[iy+0]*g1[iz+0]; +s[39] = + g1[ix+0]*g14[iy+0]*g0[iz+0]; +s[40] = + g0[ix+0]*g15[iy+0]*g0[iz+0]; +s[41] = + g0[ix+0]*g14[iy+0]*g1[iz+0]; +s[42] = + g1[ix+0]*g12[iy+0]*g2[iz+0]; +s[43] = + g0[ix+0]*g13[iy+0]*g2[iz+0]; +s[44] = + g0[ix+0]*g12[iy+0]*g3[iz+0]; +s[45] = + g3[ix+0]*g8[iy+0]*g4[iz+0]; +s[46] = + g2[ix+0]*g9[iy+0]*g4[iz+0]; +s[47] = + g2[ix+0]*g8[iy+0]*g5[iz+0]; +s[48] = + g1[ix+0]*g10[iy+0]*g4[iz+0]; +s[49] = + g0[ix+0]*g11[iy+0]*g4[iz+0]; +s[50] = + g0[ix+0]*g10[iy+0]*g5[iz+0]; +s[51] = + g1[ix+0]*g8[iy+0]*g6[iz+0]; +s[52] = + g0[ix+0]*g9[iy+0]*g6[iz+0]; +s[53] = + g0[ix+0]*g8[iy+0]*g7[iz+0]; +s[54] = + g7[ix+0]*g0[iy+0]*g8[iz+0]; +s[55] = + g6[ix+0]*g1[iy+0]*g8[iz+0]; +s[56] = + g6[ix+0]*g0[iy+0]*g9[iz+0]; +s[57] = + g5[ix+0]*g2[iy+0]*g8[iz+0]; +s[58] = + g4[ix+0]*g3[iy+0]*g8[iz+0]; +s[59] = + g4[ix+0]*g2[iy+0]*g9[iz+0]; +s[60] = + g5[ix+0]*g0[iy+0]*g10[iz+0]; +s[61] = + g4[ix+0]*g1[iy+0]*g10[iz+0]; +s[62] = + g4[ix+0]*g0[iy+0]*g11[iz+0]; +s[63] = + g3[ix+0]*g4[iy+0]*g8[iz+0]; +s[64] = + g2[ix+0]*g5[iy+0]*g8[iz+0]; +s[65] = + g2[ix+0]*g4[iy+0]*g9[iz+0]; +s[66] = + g1[ix+0]*g6[iy+0]*g8[iz+0]; +s[67] = + g0[ix+0]*g7[iy+0]*g8[iz+0]; +s[68] = + g0[ix+0]*g6[iy+0]*g9[iz+0]; +s[69] = + g1[ix+0]*g4[iy+0]*g10[iz+0]; +s[70] = + g0[ix+0]*g5[iy+0]*g10[iz+0]; +s[71] = + g0[ix+0]*g4[iy+0]*g11[iz+0]; +s[72] = + g3[ix+0]*g0[iy+0]*g12[iz+0]; +s[73] = + g2[ix+0]*g1[iy+0]*g12[iz+0]; +s[74] = + g2[ix+0]*g0[iy+0]*g13[iz+0]; +s[75] = + g1[ix+0]*g2[iy+0]*g12[iz+0]; +s[76] = + g0[ix+0]*g3[iy+0]*g12[iz+0]; +s[77] = + g0[ix+0]*g2[iy+0]*g13[iz+0]; +s[78] = + g1[ix+0]*g0[iy+0]*g14[iz+0]; +s[79] = + g0[ix+0]*g1[iy+0]*g14[iz+0]; +s[80] = + g0[ix+0]*g0[iy+0]*g15[iz+0]; +if (gout_empty) { +gout[n*1+0] = + s[0] + 2*s[4] + 2*s[8] + s[40] + 2*s[44] + s[80]; +} else { +gout[n*1+0] += + s[0] + 2*s[4] + 2*s[8] + s[40] + 2*s[44] + s[80]; +}}} +void int1e_r4_origj_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) { +FINT ng[] = {0, 4, 0, 0, 4, 1, 1, 1}; +CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); +} +CACHE_SIZE_T int1e_r4_origj_cart(double *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {0, 4, 0, 0, 4, 1, 1, 1}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_r4_origj; +return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 0); +} // int1e_r4_origj_cart +CACHE_SIZE_T int1e_r4_origj_sph(double *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {0, 4, 0, 0, 4, 1, 1, 1}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_r4_origj; +return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 0); +} // int1e_r4_origj_sph +CACHE_SIZE_T int1e_r4_origj_spinor(double complex *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {0, 4, 0, 0, 4, 1, 1, 1}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_r4_origj; +return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 0); +} // int1e_r4_origj_spinor +ALL_CINT1E(int1e_r4_origj) +ALL_CINT1E_FORTRAN_(int1e_r4_origj) +/*

*/ +void CINTgout1e_int1e_p4(double *gout, double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +FINT nf = envs->nf; +FINT ix, iy, iz, n; +double *g0 = g; +double *g1 = g0 + envs->g_size * 3; +double *g2 = g1 + envs->g_size * 3; +double *g3 = g2 + envs->g_size * 3; +double *g4 = g3 + envs->g_size * 3; +double *g5 = g4 + envs->g_size * 3; +double *g6 = g5 + envs->g_size * 3; +double *g7 = g6 + envs->g_size * 3; +double *g8 = g7 + envs->g_size * 3; +double *g9 = g8 + envs->g_size * 3; +double *g10 = g9 + envs->g_size * 3; +double *g11 = g10 + envs->g_size * 3; +double *g12 = g11 + envs->g_size * 3; +double *g13 = g12 + envs->g_size * 3; +double *g14 = g13 + envs->g_size * 3; +double *g15 = g14 + envs->g_size * 3; +double s[81]; +G1E_D_J(g1, g0, envs->i_l+2, envs->j_l+0, 0); +G1E_D_J(g2, g0, envs->i_l+2, envs->j_l+1, 0); +G1E_D_J(g3, g2, envs->i_l+2, envs->j_l+0, 0); +G1E_D_I(g4, g0, envs->i_l+1, envs->j_l, 0); +G1E_D_I(g5, g1, envs->i_l+1, envs->j_l, 0); +G1E_D_I(g6, g2, envs->i_l+1, envs->j_l, 0); +G1E_D_I(g7, g3, envs->i_l+1, envs->j_l, 0); +G1E_D_I(g8, g0, envs->i_l+0, envs->j_l, 0); +G1E_D_I(g9, g1, envs->i_l+0, envs->j_l, 0); +G1E_D_I(g10, g2, envs->i_l+0, envs->j_l, 0); +G1E_D_I(g11, g3, envs->i_l+0, envs->j_l, 0); +G1E_D_I(g12, g4, envs->i_l+0, envs->j_l, 0); +G1E_D_I(g13, g5, envs->i_l+0, envs->j_l, 0); +G1E_D_I(g14, g6, envs->i_l+0, envs->j_l, 0); +G1E_D_I(g15, g7, envs->i_l+0, envs->j_l, 0); +for (n = 0; n < nf; n++) { +ix = idx[0+n*3]; +iy = idx[1+n*3]; +iz = idx[2+n*3]; +s[0] = + g15[ix+0]*g0[iy+0]*g0[iz+0]; +s[1] = + g14[ix+0]*g1[iy+0]*g0[iz+0]; +s[2] = + g14[ix+0]*g0[iy+0]*g1[iz+0]; +s[3] = + g13[ix+0]*g2[iy+0]*g0[iz+0]; +s[4] = + g12[ix+0]*g3[iy+0]*g0[iz+0]; +s[5] = + g12[ix+0]*g2[iy+0]*g1[iz+0]; +s[6] = + g13[ix+0]*g0[iy+0]*g2[iz+0]; +s[7] = + g12[ix+0]*g1[iy+0]*g2[iz+0]; +s[8] = + g12[ix+0]*g0[iy+0]*g3[iz+0]; +s[9] = + g11[ix+0]*g4[iy+0]*g0[iz+0]; +s[10] = + g10[ix+0]*g5[iy+0]*g0[iz+0]; +s[11] = + g10[ix+0]*g4[iy+0]*g1[iz+0]; +s[12] = + g9[ix+0]*g6[iy+0]*g0[iz+0]; +s[13] = + g8[ix+0]*g7[iy+0]*g0[iz+0]; +s[14] = + g8[ix+0]*g6[iy+0]*g1[iz+0]; +s[15] = + g9[ix+0]*g4[iy+0]*g2[iz+0]; +s[16] = + g8[ix+0]*g5[iy+0]*g2[iz+0]; +s[17] = + g8[ix+0]*g4[iy+0]*g3[iz+0]; +s[18] = + g11[ix+0]*g0[iy+0]*g4[iz+0]; +s[19] = + g10[ix+0]*g1[iy+0]*g4[iz+0]; +s[20] = + g10[ix+0]*g0[iy+0]*g5[iz+0]; +s[21] = + g9[ix+0]*g2[iy+0]*g4[iz+0]; +s[22] = + g8[ix+0]*g3[iy+0]*g4[iz+0]; +s[23] = + g8[ix+0]*g2[iy+0]*g5[iz+0]; +s[24] = + g9[ix+0]*g0[iy+0]*g6[iz+0]; +s[25] = + g8[ix+0]*g1[iy+0]*g6[iz+0]; +s[26] = + g8[ix+0]*g0[iy+0]*g7[iz+0]; +s[27] = + g7[ix+0]*g8[iy+0]*g0[iz+0]; +s[28] = + g6[ix+0]*g9[iy+0]*g0[iz+0]; +s[29] = + g6[ix+0]*g8[iy+0]*g1[iz+0]; +s[30] = + g5[ix+0]*g10[iy+0]*g0[iz+0]; +s[31] = + g4[ix+0]*g11[iy+0]*g0[iz+0]; +s[32] = + g4[ix+0]*g10[iy+0]*g1[iz+0]; +s[33] = + g5[ix+0]*g8[iy+0]*g2[iz+0]; +s[34] = + g4[ix+0]*g9[iy+0]*g2[iz+0]; +s[35] = + g4[ix+0]*g8[iy+0]*g3[iz+0]; +s[36] = + g3[ix+0]*g12[iy+0]*g0[iz+0]; +s[37] = + g2[ix+0]*g13[iy+0]*g0[iz+0]; +s[38] = + g2[ix+0]*g12[iy+0]*g1[iz+0]; +s[39] = + g1[ix+0]*g14[iy+0]*g0[iz+0]; +s[40] = + g0[ix+0]*g15[iy+0]*g0[iz+0]; +s[41] = + g0[ix+0]*g14[iy+0]*g1[iz+0]; +s[42] = + g1[ix+0]*g12[iy+0]*g2[iz+0]; +s[43] = + g0[ix+0]*g13[iy+0]*g2[iz+0]; +s[44] = + g0[ix+0]*g12[iy+0]*g3[iz+0]; +s[45] = + g3[ix+0]*g8[iy+0]*g4[iz+0]; +s[46] = + g2[ix+0]*g9[iy+0]*g4[iz+0]; +s[47] = + g2[ix+0]*g8[iy+0]*g5[iz+0]; +s[48] = + g1[ix+0]*g10[iy+0]*g4[iz+0]; +s[49] = + g0[ix+0]*g11[iy+0]*g4[iz+0]; +s[50] = + g0[ix+0]*g10[iy+0]*g5[iz+0]; +s[51] = + g1[ix+0]*g8[iy+0]*g6[iz+0]; +s[52] = + g0[ix+0]*g9[iy+0]*g6[iz+0]; +s[53] = + g0[ix+0]*g8[iy+0]*g7[iz+0]; +s[54] = + g7[ix+0]*g0[iy+0]*g8[iz+0]; +s[55] = + g6[ix+0]*g1[iy+0]*g8[iz+0]; +s[56] = + g6[ix+0]*g0[iy+0]*g9[iz+0]; +s[57] = + g5[ix+0]*g2[iy+0]*g8[iz+0]; +s[58] = + g4[ix+0]*g3[iy+0]*g8[iz+0]; +s[59] = + g4[ix+0]*g2[iy+0]*g9[iz+0]; +s[60] = + g5[ix+0]*g0[iy+0]*g10[iz+0]; +s[61] = + g4[ix+0]*g1[iy+0]*g10[iz+0]; +s[62] = + g4[ix+0]*g0[iy+0]*g11[iz+0]; +s[63] = + g3[ix+0]*g4[iy+0]*g8[iz+0]; +s[64] = + g2[ix+0]*g5[iy+0]*g8[iz+0]; +s[65] = + g2[ix+0]*g4[iy+0]*g9[iz+0]; +s[66] = + g1[ix+0]*g6[iy+0]*g8[iz+0]; +s[67] = + g0[ix+0]*g7[iy+0]*g8[iz+0]; +s[68] = + g0[ix+0]*g6[iy+0]*g9[iz+0]; +s[69] = + g1[ix+0]*g4[iy+0]*g10[iz+0]; +s[70] = + g0[ix+0]*g5[iy+0]*g10[iz+0]; +s[71] = + g0[ix+0]*g4[iy+0]*g11[iz+0]; +s[72] = + g3[ix+0]*g0[iy+0]*g12[iz+0]; +s[73] = + g2[ix+0]*g1[iy+0]*g12[iz+0]; +s[74] = + g2[ix+0]*g0[iy+0]*g13[iz+0]; +s[75] = + g1[ix+0]*g2[iy+0]*g12[iz+0]; +s[76] = + g0[ix+0]*g3[iy+0]*g12[iz+0]; +s[77] = + g0[ix+0]*g2[iy+0]*g13[iz+0]; +s[78] = + g1[ix+0]*g0[iy+0]*g14[iz+0]; +s[79] = + g0[ix+0]*g1[iy+0]*g14[iz+0]; +s[80] = + g0[ix+0]*g0[iy+0]*g15[iz+0]; +if (gout_empty) { +gout[n*1+0] = + s[0] + 2*s[4] + 2*s[8] + s[40] + 2*s[44] + s[80]; +} else { +gout[n*1+0] += + s[0] + 2*s[4] + 2*s[8] + s[40] + 2*s[44] + s[80]; +}}} +void int1e_p4_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) { +FINT ng[] = {2, 2, 0, 0, 4, 1, 1, 1}; +CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); +} +CACHE_SIZE_T int1e_p4_cart(double *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {2, 2, 0, 0, 4, 1, 1, 1}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_p4; +return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 0); +} // int1e_p4_cart +CACHE_SIZE_T int1e_p4_sph(double *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {2, 2, 0, 0, 4, 1, 1, 1}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_p4; +return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 0); +} // int1e_p4_sph +CACHE_SIZE_T int1e_p4_spinor(double complex *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {2, 2, 0, 0, 4, 1, 1, 1}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_p4; +return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 0); +} // int1e_p4_spinor +ALL_CINT1E(int1e_p4) +ALL_CINT1E_FORTRAN_(int1e_p4) +/* */ +void CINTgout1e_int1e_prinvp(double *gout, double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +FINT nf = envs->nf; +FINT nrys_roots = envs->nrys_roots; +FINT ix, iy, iz, n, i; +double *g0 = g; +double *g1 = g0 + envs->g_size * 3; +double *g2 = g1 + envs->g_size * 3; +double *g3 = g2 + envs->g_size * 3; +G2E_D_J(g1, g0, envs->i_l+1, envs->j_l+0, 0, 0); +G2E_D_I(g2, g0, envs->i_l+0, envs->j_l, 0, 0); +G2E_D_I(g3, g1, envs->i_l+0, envs->j_l, 0, 0); +double s[9]; +for (n = 0; n < nf; n++) { +ix = idx[0+n*3]; +iy = idx[1+n*3]; +iz = idx[2+n*3]; +for (i = 0; i < 9; i++) { s[i] = 0; } +for (i = 0; i < nrys_roots; i++) { +s[0] += g3[ix+i] * g0[iy+i] * g0[iz+i]; +s[1] += g2[ix+i] * g1[iy+i] * g0[iz+i]; +s[2] += g2[ix+i] * g0[iy+i] * g1[iz+i]; +s[3] += g1[ix+i] * g2[iy+i] * g0[iz+i]; +s[4] += g0[ix+i] * g3[iy+i] * g0[iz+i]; +s[5] += g0[ix+i] * g2[iy+i] * g1[iz+i]; +s[6] += g1[ix+i] * g0[iy+i] * g2[iz+i]; +s[7] += g0[ix+i] * g1[iy+i] * g2[iz+i]; +s[8] += g0[ix+i] * g0[iy+i] * g3[iz+i]; +} +if (gout_empty) { +gout[n*1+0] = + s[0] + s[4] + s[8]; +} else { +gout[n*1+0] += + s[0] + s[4] + s[8]; +}}} +void int1e_prinvp_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) { +FINT ng[] = {1, 1, 0, 0, 2, 1, 0, 1}; +CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); +} +CACHE_SIZE_T int1e_prinvp_cart(double *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {1, 1, 0, 0, 2, 1, 0, 1}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_prinvp; +return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 1); +} // int1e_prinvp_cart +CACHE_SIZE_T int1e_prinvp_sph(double *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {1, 1, 0, 0, 2, 1, 0, 1}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_prinvp; +return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 1); +} // int1e_prinvp_sph +CACHE_SIZE_T int1e_prinvp_spinor(double complex *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {1, 1, 0, 0, 2, 1, 0, 1}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_prinvp; +return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 1); +} // int1e_prinvp_spinor +ALL_CINT1E(int1e_prinvp) +ALL_CINT1E_FORTRAN_(int1e_prinvp) +/* */ +void CINTgout1e_int1e_prinvxp(double *gout, double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +FINT nf = envs->nf; +FINT nrys_roots = envs->nrys_roots; +FINT ix, iy, iz, n, i; +double *g0 = g; +double *g1 = g0 + envs->g_size * 3; +double *g2 = g1 + envs->g_size * 3; +double *g3 = g2 + envs->g_size * 3; +G2E_D_J(g1, g0, envs->i_l+1, envs->j_l+0, 0, 0); +G2E_D_I(g2, g0, envs->i_l+0, envs->j_l, 0, 0); +G2E_D_I(g3, g1, envs->i_l+0, envs->j_l, 0, 0); +double s[9]; +for (n = 0; n < nf; n++) { +ix = idx[0+n*3]; +iy = idx[1+n*3]; +iz = idx[2+n*3]; +for (i = 0; i < 9; i++) { s[i] = 0; } +for (i = 0; i < nrys_roots; i++) { +s[0] += g3[ix+i] * g0[iy+i] * g0[iz+i]; +s[1] += g2[ix+i] * g1[iy+i] * g0[iz+i]; +s[2] += g2[ix+i] * g0[iy+i] * g1[iz+i]; +s[3] += g1[ix+i] * g2[iy+i] * g0[iz+i]; +s[4] += g0[ix+i] * g3[iy+i] * g0[iz+i]; +s[5] += g0[ix+i] * g2[iy+i] * g1[iz+i]; +s[6] += g1[ix+i] * g0[iy+i] * g2[iz+i]; +s[7] += g0[ix+i] * g1[iy+i] * g2[iz+i]; +s[8] += g0[ix+i] * g0[iy+i] * g3[iz+i]; +} +if (gout_empty) { +gout[n*3+0] = + s[5] - s[7]; +gout[n*3+1] = + s[6] - s[2]; +gout[n*3+2] = + s[1] - s[3]; +} else { +gout[n*3+0] += + s[5] - s[7]; +gout[n*3+1] += + s[6] - s[2]; +gout[n*3+2] += + s[1] - s[3]; +}}} +void int1e_prinvxp_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) { +FINT ng[] = {1, 1, 0, 0, 2, 1, 0, 3}; +CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); +} +CACHE_SIZE_T int1e_prinvxp_cart(double *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {1, 1, 0, 0, 2, 1, 0, 3}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_prinvxp; +return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 1); +} // int1e_prinvxp_cart +CACHE_SIZE_T int1e_prinvxp_sph(double *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {1, 1, 0, 0, 2, 1, 0, 3}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_prinvxp; +return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 1); +} // int1e_prinvxp_sph +CACHE_SIZE_T int1e_prinvxp_spinor(double complex *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {1, 1, 0, 0, 2, 1, 0, 3}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_prinvxp; +return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 1); +} // int1e_prinvxp_spinor +ALL_CINT1E(int1e_prinvxp) +ALL_CINT1E_FORTRAN_(int1e_prinvxp) +/* */ +void CINTgout1e_int1e_pnucxp(double *gout, double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +FINT nf = envs->nf; +FINT nrys_roots = envs->nrys_roots; +FINT ix, iy, iz, n, i; +double *g0 = g; +double *g1 = g0 + envs->g_size * 3; +double *g2 = g1 + envs->g_size * 3; +double *g3 = g2 + envs->g_size * 3; +G2E_D_J(g1, g0, envs->i_l+1, envs->j_l+0, 0, 0); +G2E_D_I(g2, g0, envs->i_l+0, envs->j_l, 0, 0); +G2E_D_I(g3, g1, envs->i_l+0, envs->j_l, 0, 0); +double s[9]; +for (n = 0; n < nf; n++) { +ix = idx[0+n*3]; +iy = idx[1+n*3]; +iz = idx[2+n*3]; +for (i = 0; i < 9; i++) { s[i] = 0; } +for (i = 0; i < nrys_roots; i++) { +s[0] += g3[ix+i] * g0[iy+i] * g0[iz+i]; +s[1] += g2[ix+i] * g1[iy+i] * g0[iz+i]; +s[2] += g2[ix+i] * g0[iy+i] * g1[iz+i]; +s[3] += g1[ix+i] * g2[iy+i] * g0[iz+i]; +s[4] += g0[ix+i] * g3[iy+i] * g0[iz+i]; +s[5] += g0[ix+i] * g2[iy+i] * g1[iz+i]; +s[6] += g1[ix+i] * g0[iy+i] * g2[iz+i]; +s[7] += g0[ix+i] * g1[iy+i] * g2[iz+i]; +s[8] += g0[ix+i] * g0[iy+i] * g3[iz+i]; +} +if (gout_empty) { +gout[n*3+0] = + s[5] - s[7]; +gout[n*3+1] = + s[6] - s[2]; +gout[n*3+2] = + s[1] - s[3]; +} else { +gout[n*3+0] += + s[5] - s[7]; +gout[n*3+1] += + s[6] - s[2]; +gout[n*3+2] += + s[1] - s[3]; +}}} +void int1e_pnucxp_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) { +FINT ng[] = {1, 1, 0, 0, 2, 1, 0, 3}; +CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); +} +CACHE_SIZE_T int1e_pnucxp_cart(double *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {1, 1, 0, 0, 2, 1, 0, 3}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_pnucxp; +return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 2); +} // int1e_pnucxp_cart +CACHE_SIZE_T int1e_pnucxp_sph(double *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {1, 1, 0, 0, 2, 1, 0, 3}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_pnucxp; +return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 2); +} // int1e_pnucxp_sph +CACHE_SIZE_T int1e_pnucxp_spinor(double complex *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {1, 1, 0, 0, 2, 1, 0, 3}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_pnucxp; +return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 2); +} // int1e_pnucxp_spinor +ALL_CINT1E(int1e_pnucxp) +ALL_CINT1E_FORTRAN_(int1e_pnucxp) +/* */ +void CINTgout1e_int1e_irp(double *gout, double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +FINT nf = envs->nf; +FINT ix, iy, iz, n; +double *g0 = g; +double *g1 = g0 + envs->g_size * 3; +double *g2 = g1 + envs->g_size * 3; +double *g3 = g2 + envs->g_size * 3; +double drj[3]; +drj[0] = envs->rj[0] - envs->env[PTR_COMMON_ORIG+0]; +drj[1] = envs->rj[1] - envs->env[PTR_COMMON_ORIG+1]; +drj[2] = envs->rj[2] - envs->env[PTR_COMMON_ORIG+2]; +double s[9]; +G1E_D_J(g1, g0, envs->i_l+0, envs->j_l+0, 0); +G1E_RCJ(g2, g0, envs->i_l+0, envs->j_l+1, 0); +G1E_D_J(g3, g2, envs->i_l+0, envs->j_l+0, 0); +for (n = 0; n < nf; n++) { +ix = idx[0+n*3]; +iy = idx[1+n*3]; +iz = idx[2+n*3]; +s[0] = + g3[ix+0]*g0[iy+0]*g0[iz+0]; +s[1] = + g2[ix+0]*g1[iy+0]*g0[iz+0]; +s[2] = + g2[ix+0]*g0[iy+0]*g1[iz+0]; +s[3] = + g1[ix+0]*g2[iy+0]*g0[iz+0]; +s[4] = + g0[ix+0]*g3[iy+0]*g0[iz+0]; +s[5] = + g0[ix+0]*g2[iy+0]*g1[iz+0]; +s[6] = + g1[ix+0]*g0[iy+0]*g2[iz+0]; +s[7] = + g0[ix+0]*g1[iy+0]*g2[iz+0]; +s[8] = + g0[ix+0]*g0[iy+0]*g3[iz+0]; +if (gout_empty) { +gout[n*9+0] = + s[0]; +gout[n*9+1] = + s[1]; +gout[n*9+2] = + s[2]; +gout[n*9+3] = + s[3]; +gout[n*9+4] = + s[4]; +gout[n*9+5] = + s[5]; +gout[n*9+6] = + s[6]; +gout[n*9+7] = + s[7]; +gout[n*9+8] = + s[8]; +} else { +gout[n*9+0] += + s[0]; +gout[n*9+1] += + s[1]; +gout[n*9+2] += + s[2]; +gout[n*9+3] += + s[3]; +gout[n*9+4] += + s[4]; +gout[n*9+5] += + s[5]; +gout[n*9+6] += + s[6]; +gout[n*9+7] += + s[7]; +gout[n*9+8] += + s[8]; +}}} +void int1e_irp_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) { +FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 9}; +CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); +} +CACHE_SIZE_T int1e_irp_cart(double *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 9}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_irp; +return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 0); +} // int1e_irp_cart +CACHE_SIZE_T int1e_irp_sph(double *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 9}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_irp; +return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 0); +} // int1e_irp_sph +CACHE_SIZE_T int1e_irp_spinor(double complex *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 9}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_irp; +return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 0); +} // int1e_irp_spinor +ALL_CINT1E(int1e_irp) +ALL_CINT1E_FORTRAN_(int1e_irp) +/* */ +void CINTgout1e_int1e_irrp(double *gout, double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +FINT nf = envs->nf; +FINT ix, iy, iz, n; +double *g0 = g; +double *g1 = g0 + envs->g_size * 3; +double *g2 = g1 + envs->g_size * 3; +double *g3 = g2 + envs->g_size * 3; +double *g4 = g3 + envs->g_size * 3; +double *g5 = g4 + envs->g_size * 3; +double *g6 = g5 + envs->g_size * 3; +double *g7 = g6 + envs->g_size * 3; +double drj[3]; +drj[0] = envs->rj[0] - envs->env[PTR_COMMON_ORIG+0]; +drj[1] = envs->rj[1] - envs->env[PTR_COMMON_ORIG+1]; +drj[2] = envs->rj[2] - envs->env[PTR_COMMON_ORIG+2]; +double s[27]; +G1E_D_J(g1, g0, envs->i_l+0, envs->j_l+0, 0); +G1E_RCJ(g2, g0, envs->i_l+0, envs->j_l+1, 0); +G1E_D_J(g3, g2, envs->i_l+0, envs->j_l+0, 0); +G1E_RCJ(g4, g0, envs->i_l+0, envs->j_l+2, 0); +G1E_D_J(g5, g4, envs->i_l+0, envs->j_l+0, 0); +G1E_RCJ(g6, g4, envs->i_l+0, envs->j_l+1, 0); +G1E_D_J(g7, g6, envs->i_l+0, envs->j_l+0, 0); +for (n = 0; n < nf; n++) { +ix = idx[0+n*3]; +iy = idx[1+n*3]; +iz = idx[2+n*3]; +s[0] = + g7[ix+0]*g0[iy+0]*g0[iz+0]; +s[1] = + g6[ix+0]*g1[iy+0]*g0[iz+0]; +s[2] = + g6[ix+0]*g0[iy+0]*g1[iz+0]; +s[3] = + g5[ix+0]*g2[iy+0]*g0[iz+0]; +s[4] = + g4[ix+0]*g3[iy+0]*g0[iz+0]; +s[5] = + g4[ix+0]*g2[iy+0]*g1[iz+0]; +s[6] = + g5[ix+0]*g0[iy+0]*g2[iz+0]; +s[7] = + g4[ix+0]*g1[iy+0]*g2[iz+0]; +s[8] = + g4[ix+0]*g0[iy+0]*g3[iz+0]; +s[9] = + g3[ix+0]*g4[iy+0]*g0[iz+0]; +s[10] = + g2[ix+0]*g5[iy+0]*g0[iz+0]; +s[11] = + g2[ix+0]*g4[iy+0]*g1[iz+0]; +s[12] = + g1[ix+0]*g6[iy+0]*g0[iz+0]; +s[13] = + g0[ix+0]*g7[iy+0]*g0[iz+0]; +s[14] = + g0[ix+0]*g6[iy+0]*g1[iz+0]; +s[15] = + g1[ix+0]*g4[iy+0]*g2[iz+0]; +s[16] = + g0[ix+0]*g5[iy+0]*g2[iz+0]; +s[17] = + g0[ix+0]*g4[iy+0]*g3[iz+0]; +s[18] = + g3[ix+0]*g0[iy+0]*g4[iz+0]; +s[19] = + g2[ix+0]*g1[iy+0]*g4[iz+0]; +s[20] = + g2[ix+0]*g0[iy+0]*g5[iz+0]; +s[21] = + g1[ix+0]*g2[iy+0]*g4[iz+0]; +s[22] = + g0[ix+0]*g3[iy+0]*g4[iz+0]; +s[23] = + g0[ix+0]*g2[iy+0]*g5[iz+0]; +s[24] = + g1[ix+0]*g0[iy+0]*g6[iz+0]; +s[25] = + g0[ix+0]*g1[iy+0]*g6[iz+0]; +s[26] = + g0[ix+0]*g0[iy+0]*g7[iz+0]; +if (gout_empty) { +gout[n*27+0] = + s[0]; +gout[n*27+1] = + s[1]; +gout[n*27+2] = + s[2]; +gout[n*27+3] = + s[3]; +gout[n*27+4] = + s[4]; +gout[n*27+5] = + s[5]; +gout[n*27+6] = + s[6]; +gout[n*27+7] = + s[7]; +gout[n*27+8] = + s[8]; +gout[n*27+9] = + s[9]; +gout[n*27+10] = + s[10]; +gout[n*27+11] = + s[11]; +gout[n*27+12] = + s[12]; +gout[n*27+13] = + s[13]; +gout[n*27+14] = + s[14]; +gout[n*27+15] = + s[15]; +gout[n*27+16] = + s[16]; +gout[n*27+17] = + s[17]; +gout[n*27+18] = + s[18]; +gout[n*27+19] = + s[19]; +gout[n*27+20] = + s[20]; +gout[n*27+21] = + s[21]; +gout[n*27+22] = + s[22]; +gout[n*27+23] = + s[23]; +gout[n*27+24] = + s[24]; +gout[n*27+25] = + s[25]; +gout[n*27+26] = + s[26]; +} else { +gout[n*27+0] += + s[0]; +gout[n*27+1] += + s[1]; +gout[n*27+2] += + s[2]; +gout[n*27+3] += + s[3]; +gout[n*27+4] += + s[4]; +gout[n*27+5] += + s[5]; +gout[n*27+6] += + s[6]; +gout[n*27+7] += + s[7]; +gout[n*27+8] += + s[8]; +gout[n*27+9] += + s[9]; +gout[n*27+10] += + s[10]; +gout[n*27+11] += + s[11]; +gout[n*27+12] += + s[12]; +gout[n*27+13] += + s[13]; +gout[n*27+14] += + s[14]; +gout[n*27+15] += + s[15]; +gout[n*27+16] += + s[16]; +gout[n*27+17] += + s[17]; +gout[n*27+18] += + s[18]; +gout[n*27+19] += + s[19]; +gout[n*27+20] += + s[20]; +gout[n*27+21] += + s[21]; +gout[n*27+22] += + s[22]; +gout[n*27+23] += + s[23]; +gout[n*27+24] += + s[24]; +gout[n*27+25] += + s[25]; +gout[n*27+26] += + s[26]; +}}} +void int1e_irrp_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) { +FINT ng[] = {0, 3, 0, 0, 3, 1, 1, 27}; +CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); +} +CACHE_SIZE_T int1e_irrp_cart(double *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {0, 3, 0, 0, 3, 1, 1, 27}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_irrp; +return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 0); +} // int1e_irrp_cart +CACHE_SIZE_T int1e_irrp_sph(double *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {0, 3, 0, 0, 3, 1, 1, 27}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_irrp; +return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 0); +} // int1e_irrp_sph +CACHE_SIZE_T int1e_irrp_spinor(double complex *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {0, 3, 0, 0, 3, 1, 1, 27}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_irrp; +return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 0); +} // int1e_irrp_spinor +ALL_CINT1E(int1e_irrp) +ALL_CINT1E_FORTRAN_(int1e_irrp) +/* */ +void CINTgout1e_int1e_irpr(double *gout, double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +FINT nf = envs->nf; +FINT ix, iy, iz, n; +double *g0 = g; +double *g1 = g0 + envs->g_size * 3; +double *g2 = g1 + envs->g_size * 3; +double *g3 = g2 + envs->g_size * 3; +double *g4 = g3 + envs->g_size * 3; +double *g5 = g4 + envs->g_size * 3; +double *g6 = g5 + envs->g_size * 3; +double *g7 = g6 + envs->g_size * 3; +double drj[3]; +drj[0] = envs->rj[0] - envs->env[PTR_COMMON_ORIG+0]; +drj[1] = envs->rj[1] - envs->env[PTR_COMMON_ORIG+1]; +drj[2] = envs->rj[2] - envs->env[PTR_COMMON_ORIG+2]; +double s[27]; +G1E_RCJ(g1, g0, envs->i_l+0, envs->j_l+0, 0); +G1E_D_J(g2, g0, envs->i_l+0, envs->j_l+1, 0); +G1E_RCJ(g3, g2, envs->i_l+0, envs->j_l+0, 0); +G1E_RCJ(g4, g0, envs->i_l+0, envs->j_l+2, 0); +G1E_RCJ(g5, g4, envs->i_l+0, envs->j_l+0, 0); +G1E_D_J(g6, g4, envs->i_l+0, envs->j_l+1, 0); +G1E_RCJ(g7, g6, envs->i_l+0, envs->j_l+0, 0); +for (n = 0; n < nf; n++) { +ix = idx[0+n*3]; +iy = idx[1+n*3]; +iz = idx[2+n*3]; +s[0] = + g7[ix+0]*g0[iy+0]*g0[iz+0]; +s[1] = + g6[ix+0]*g1[iy+0]*g0[iz+0]; +s[2] = + g6[ix+0]*g0[iy+0]*g1[iz+0]; +s[3] = + g5[ix+0]*g2[iy+0]*g0[iz+0]; +s[4] = + g4[ix+0]*g3[iy+0]*g0[iz+0]; +s[5] = + g4[ix+0]*g2[iy+0]*g1[iz+0]; +s[6] = + g5[ix+0]*g0[iy+0]*g2[iz+0]; +s[7] = + g4[ix+0]*g1[iy+0]*g2[iz+0]; +s[8] = + g4[ix+0]*g0[iy+0]*g3[iz+0]; +s[9] = + g3[ix+0]*g4[iy+0]*g0[iz+0]; +s[10] = + g2[ix+0]*g5[iy+0]*g0[iz+0]; +s[11] = + g2[ix+0]*g4[iy+0]*g1[iz+0]; +s[12] = + g1[ix+0]*g6[iy+0]*g0[iz+0]; +s[13] = + g0[ix+0]*g7[iy+0]*g0[iz+0]; +s[14] = + g0[ix+0]*g6[iy+0]*g1[iz+0]; +s[15] = + g1[ix+0]*g4[iy+0]*g2[iz+0]; +s[16] = + g0[ix+0]*g5[iy+0]*g2[iz+0]; +s[17] = + g0[ix+0]*g4[iy+0]*g3[iz+0]; +s[18] = + g3[ix+0]*g0[iy+0]*g4[iz+0]; +s[19] = + g2[ix+0]*g1[iy+0]*g4[iz+0]; +s[20] = + g2[ix+0]*g0[iy+0]*g5[iz+0]; +s[21] = + g1[ix+0]*g2[iy+0]*g4[iz+0]; +s[22] = + g0[ix+0]*g3[iy+0]*g4[iz+0]; +s[23] = + g0[ix+0]*g2[iy+0]*g5[iz+0]; +s[24] = + g1[ix+0]*g0[iy+0]*g6[iz+0]; +s[25] = + g0[ix+0]*g1[iy+0]*g6[iz+0]; +s[26] = + g0[ix+0]*g0[iy+0]*g7[iz+0]; +if (gout_empty) { +gout[n*27+0] = + s[0]; +gout[n*27+1] = + s[1]; +gout[n*27+2] = + s[2]; +gout[n*27+3] = + s[3]; +gout[n*27+4] = + s[4]; +gout[n*27+5] = + s[5]; +gout[n*27+6] = + s[6]; +gout[n*27+7] = + s[7]; +gout[n*27+8] = + s[8]; +gout[n*27+9] = + s[9]; +gout[n*27+10] = + s[10]; +gout[n*27+11] = + s[11]; +gout[n*27+12] = + s[12]; +gout[n*27+13] = + s[13]; +gout[n*27+14] = + s[14]; +gout[n*27+15] = + s[15]; +gout[n*27+16] = + s[16]; +gout[n*27+17] = + s[17]; +gout[n*27+18] = + s[18]; +gout[n*27+19] = + s[19]; +gout[n*27+20] = + s[20]; +gout[n*27+21] = + s[21]; +gout[n*27+22] = + s[22]; +gout[n*27+23] = + s[23]; +gout[n*27+24] = + s[24]; +gout[n*27+25] = + s[25]; +gout[n*27+26] = + s[26]; +} else { +gout[n*27+0] += + s[0]; +gout[n*27+1] += + s[1]; +gout[n*27+2] += + s[2]; +gout[n*27+3] += + s[3]; +gout[n*27+4] += + s[4]; +gout[n*27+5] += + s[5]; +gout[n*27+6] += + s[6]; +gout[n*27+7] += + s[7]; +gout[n*27+8] += + s[8]; +gout[n*27+9] += + s[9]; +gout[n*27+10] += + s[10]; +gout[n*27+11] += + s[11]; +gout[n*27+12] += + s[12]; +gout[n*27+13] += + s[13]; +gout[n*27+14] += + s[14]; +gout[n*27+15] += + s[15]; +gout[n*27+16] += + s[16]; +gout[n*27+17] += + s[17]; +gout[n*27+18] += + s[18]; +gout[n*27+19] += + s[19]; +gout[n*27+20] += + s[20]; +gout[n*27+21] += + s[21]; +gout[n*27+22] += + s[22]; +gout[n*27+23] += + s[23]; +gout[n*27+24] += + s[24]; +gout[n*27+25] += + s[25]; +gout[n*27+26] += + s[26]; +}}} +void int1e_irpr_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) { +FINT ng[] = {0, 3, 0, 0, 3, 1, 1, 27}; +CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); +} +CACHE_SIZE_T int1e_irpr_cart(double *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {0, 3, 0, 0, 3, 1, 1, 27}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_irpr; +return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 0); +} // int1e_irpr_cart +CACHE_SIZE_T int1e_irpr_sph(double *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {0, 3, 0, 0, 3, 1, 1, 27}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_irpr; +return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 0); +} // int1e_irpr_sph +CACHE_SIZE_T int1e_irpr_spinor(double complex *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {0, 3, 0, 0, 3, 1, 1, 27}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_irpr; +return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 0); +} // int1e_irpr_spinor +ALL_CINT1E(int1e_irpr) +ALL_CINT1E_FORTRAN_(int1e_irpr) +/* */ +void CINTgout1e_int1e_ggovlp(double *gout, double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +FINT nf = envs->nf; +FINT ix, iy, iz, n; +double *g0 = g; +double *g1 = g0 + envs->g_size * 3; +double *g2 = g1 + envs->g_size * 3; +double *g3 = g2 + envs->g_size * 3; +double rirj[3], c[9]; +rirj[0] = envs->ri[0] - envs->rj[0]; +rirj[1] = envs->ri[1] - envs->rj[1]; +rirj[2] = envs->ri[2] - envs->rj[2]; +c[0] = 1 * rirj[0] * rirj[0]; +c[1] = 1 * rirj[0] * rirj[1]; +c[2] = 1 * rirj[0] * rirj[2]; +c[3] = 1 * rirj[1] * rirj[0]; +c[4] = 1 * rirj[1] * rirj[1]; +c[5] = 1 * rirj[1] * rirj[2]; +c[6] = 1 * rirj[2] * rirj[0]; +c[7] = 1 * rirj[2] * rirj[1]; +c[8] = 1 * rirj[2] * rirj[2]; +double s[9]; +G1E_R0J(g1, g0, envs->i_l+0, envs->j_l+0, 0); +G1E_R0J(g2, g0, envs->i_l+0, envs->j_l+1, 0); +G1E_R0J(g3, g2, envs->i_l+0, envs->j_l+0, 0); +for (n = 0; n < nf; n++) { +ix = idx[0+n*3]; +iy = idx[1+n*3]; +iz = idx[2+n*3]; +s[0] = + g3[ix+0]*g0[iy+0]*g0[iz+0]; +s[1] = + g2[ix+0]*g1[iy+0]*g0[iz+0]; +s[2] = + g2[ix+0]*g0[iy+0]*g1[iz+0]; +s[3] = + g1[ix+0]*g2[iy+0]*g0[iz+0]; +s[4] = + g0[ix+0]*g3[iy+0]*g0[iz+0]; +s[5] = + g0[ix+0]*g2[iy+0]*g1[iz+0]; +s[6] = + g1[ix+0]*g0[iy+0]*g2[iz+0]; +s[7] = + g0[ix+0]*g1[iy+0]*g2[iz+0]; +s[8] = + g0[ix+0]*g0[iy+0]*g3[iz+0]; +if (gout_empty) { +gout[n*9+0] = - c[4]*s[8] + 2*c[5]*s[7] - c[8]*s[4]; +gout[n*9+1] = - c[5]*s[6] + c[8]*s[3] + c[3]*s[8] - c[6]*s[5]; +gout[n*9+2] = - c[3]*s[7] + c[6]*s[4] + c[4]*s[6] - c[7]*s[3]; +gout[n*9+3] = - c[7]*s[2] + c[1]*s[8] + c[8]*s[1] - c[2]*s[7]; +gout[n*9+4] = - c[8]*s[0] + 2*c[6]*s[2] - c[0]*s[8]; +gout[n*9+5] = - c[6]*s[1] + c[0]*s[7] + c[7]*s[0] - c[1]*s[6]; +gout[n*9+6] = - c[1]*s[5] + c[4]*s[2] + c[2]*s[4] - c[5]*s[1]; +gout[n*9+7] = - c[2]*s[3] + c[5]*s[0] + c[0]*s[5] - c[3]*s[2]; +gout[n*9+8] = - c[0]*s[4] + 2*c[1]*s[3] - c[4]*s[0]; +} else { +gout[n*9+0] += - c[4]*s[8] + 2*c[5]*s[7] - c[8]*s[4]; +gout[n*9+1] += - c[5]*s[6] + c[8]*s[3] + c[3]*s[8] - c[6]*s[5]; +gout[n*9+2] += - c[3]*s[7] + c[6]*s[4] + c[4]*s[6] - c[7]*s[3]; +gout[n*9+3] += - c[7]*s[2] + c[1]*s[8] + c[8]*s[1] - c[2]*s[7]; +gout[n*9+4] += - c[8]*s[0] + 2*c[6]*s[2] - c[0]*s[8]; +gout[n*9+5] += - c[6]*s[1] + c[0]*s[7] + c[7]*s[0] - c[1]*s[6]; +gout[n*9+6] += - c[1]*s[5] + c[4]*s[2] + c[2]*s[4] - c[5]*s[1]; +gout[n*9+7] += - c[2]*s[3] + c[5]*s[0] + c[0]*s[5] - c[3]*s[2]; +gout[n*9+8] += - c[0]*s[4] + 2*c[1]*s[3] - c[4]*s[0]; +}}} +void int1e_ggovlp_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) { +FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 9}; +CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); +} +CACHE_SIZE_T int1e_ggovlp_cart(double *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 9}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_ggovlp; +envs.common_factor *= 0.25; +return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 0); +} // int1e_ggovlp_cart +CACHE_SIZE_T int1e_ggovlp_sph(double *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 9}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_ggovlp; +envs.common_factor *= 0.25; +return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 0); +} // int1e_ggovlp_sph +CACHE_SIZE_T int1e_ggovlp_spinor(double complex *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 9}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_ggovlp; +envs.common_factor *= 0.25; +return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 0); +} // int1e_ggovlp_spinor +ALL_CINT1E(int1e_ggovlp) +ALL_CINT1E_FORTRAN_(int1e_ggovlp) +/* */ +void CINTgout1e_int1e_ggkin(double *gout, double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +FINT nf = envs->nf; +FINT ix, iy, iz, n; +double *g0 = g; +double *g1 = g0 + envs->g_size * 3; +double *g2 = g1 + envs->g_size * 3; +double *g3 = g2 + envs->g_size * 3; +double *g4 = g3 + envs->g_size * 3; +double *g5 = g4 + envs->g_size * 3; +double *g6 = g5 + envs->g_size * 3; +double *g7 = g6 + envs->g_size * 3; +double *g8 = g7 + envs->g_size * 3; +double *g9 = g8 + envs->g_size * 3; +double *g10 = g9 + envs->g_size * 3; +double *g11 = g10 + envs->g_size * 3; +double *g12 = g11 + envs->g_size * 3; +double *g13 = g12 + envs->g_size * 3; +double *g14 = g13 + envs->g_size * 3; +double *g15 = g14 + envs->g_size * 3; +double rirj[3], c[9]; +rirj[0] = envs->ri[0] - envs->rj[0]; +rirj[1] = envs->ri[1] - envs->rj[1]; +rirj[2] = envs->ri[2] - envs->rj[2]; +c[0] = 1 * rirj[0] * rirj[0]; +c[1] = 1 * rirj[0] * rirj[1]; +c[2] = 1 * rirj[0] * rirj[2]; +c[3] = 1 * rirj[1] * rirj[0]; +c[4] = 1 * rirj[1] * rirj[1]; +c[5] = 1 * rirj[1] * rirj[2]; +c[6] = 1 * rirj[2] * rirj[0]; +c[7] = 1 * rirj[2] * rirj[1]; +c[8] = 1 * rirj[2] * rirj[2]; +double s[81]; +G1E_D_J(g1, g0, envs->i_l+0, envs->j_l+0, 0); +G1E_D_J(g2, g0, envs->i_l+0, envs->j_l+1, 0); +G1E_D_J(g3, g2, envs->i_l+0, envs->j_l+0, 0); +G1E_R0J(g4, g0, envs->i_l+0, envs->j_l+2, 0); +G1E_D_J(g5, g4, envs->i_l+0, envs->j_l+0, 0); +G1E_D_J(g6, g4, envs->i_l+0, envs->j_l+1, 0); +G1E_D_J(g7, g6, envs->i_l+0, envs->j_l+0, 0); +G1E_R0J(g8, g0, envs->i_l+0, envs->j_l+3, 0); +G1E_D_J(g9, g8, envs->i_l+0, envs->j_l+0, 0); +G1E_D_J(g10, g8, envs->i_l+0, envs->j_l+1, 0); +G1E_D_J(g11, g10, envs->i_l+0, envs->j_l+0, 0); +G1E_R0J(g12, g8, envs->i_l+0, envs->j_l+2, 0); +G1E_D_J(g13, g12, envs->i_l+0, envs->j_l+0, 0); +G1E_D_J(g14, g12, envs->i_l+0, envs->j_l+1, 0); +G1E_D_J(g15, g14, envs->i_l+0, envs->j_l+0, 0); +for (n = 0; n < nf; n++) { +ix = idx[0+n*3]; +iy = idx[1+n*3]; +iz = idx[2+n*3]; +s[0] = + g15[ix+0]*g0[iy+0]*g0[iz+0]; +s[1] = + g14[ix+0]*g1[iy+0]*g0[iz+0]; +s[2] = + g14[ix+0]*g0[iy+0]*g1[iz+0]; +s[3] = + g13[ix+0]*g2[iy+0]*g0[iz+0]; +s[4] = + g12[ix+0]*g3[iy+0]*g0[iz+0]; +s[5] = + g12[ix+0]*g2[iy+0]*g1[iz+0]; +s[6] = + g13[ix+0]*g0[iy+0]*g2[iz+0]; +s[7] = + g12[ix+0]*g1[iy+0]*g2[iz+0]; +s[8] = + g12[ix+0]*g0[iy+0]*g3[iz+0]; +s[9] = + g11[ix+0]*g4[iy+0]*g0[iz+0]; +s[10] = + g10[ix+0]*g5[iy+0]*g0[iz+0]; +s[11] = + g10[ix+0]*g4[iy+0]*g1[iz+0]; +s[12] = + g9[ix+0]*g6[iy+0]*g0[iz+0]; +s[13] = + g8[ix+0]*g7[iy+0]*g0[iz+0]; +s[14] = + g8[ix+0]*g6[iy+0]*g1[iz+0]; +s[15] = + g9[ix+0]*g4[iy+0]*g2[iz+0]; +s[16] = + g8[ix+0]*g5[iy+0]*g2[iz+0]; +s[17] = + g8[ix+0]*g4[iy+0]*g3[iz+0]; +s[18] = + g11[ix+0]*g0[iy+0]*g4[iz+0]; +s[19] = + g10[ix+0]*g1[iy+0]*g4[iz+0]; +s[20] = + g10[ix+0]*g0[iy+0]*g5[iz+0]; +s[21] = + g9[ix+0]*g2[iy+0]*g4[iz+0]; +s[22] = + g8[ix+0]*g3[iy+0]*g4[iz+0]; +s[23] = + g8[ix+0]*g2[iy+0]*g5[iz+0]; +s[24] = + g9[ix+0]*g0[iy+0]*g6[iz+0]; +s[25] = + g8[ix+0]*g1[iy+0]*g6[iz+0]; +s[26] = + g8[ix+0]*g0[iy+0]*g7[iz+0]; +s[27] = + g7[ix+0]*g8[iy+0]*g0[iz+0]; +s[28] = + g6[ix+0]*g9[iy+0]*g0[iz+0]; +s[29] = + g6[ix+0]*g8[iy+0]*g1[iz+0]; +s[30] = + g5[ix+0]*g10[iy+0]*g0[iz+0]; +s[31] = + g4[ix+0]*g11[iy+0]*g0[iz+0]; +s[32] = + g4[ix+0]*g10[iy+0]*g1[iz+0]; +s[33] = + g5[ix+0]*g8[iy+0]*g2[iz+0]; +s[34] = + g4[ix+0]*g9[iy+0]*g2[iz+0]; +s[35] = + g4[ix+0]*g8[iy+0]*g3[iz+0]; +s[36] = + g3[ix+0]*g12[iy+0]*g0[iz+0]; +s[37] = + g2[ix+0]*g13[iy+0]*g0[iz+0]; +s[38] = + g2[ix+0]*g12[iy+0]*g1[iz+0]; +s[39] = + g1[ix+0]*g14[iy+0]*g0[iz+0]; +s[40] = + g0[ix+0]*g15[iy+0]*g0[iz+0]; +s[41] = + g0[ix+0]*g14[iy+0]*g1[iz+0]; +s[42] = + g1[ix+0]*g12[iy+0]*g2[iz+0]; +s[43] = + g0[ix+0]*g13[iy+0]*g2[iz+0]; +s[44] = + g0[ix+0]*g12[iy+0]*g3[iz+0]; +s[45] = + g3[ix+0]*g8[iy+0]*g4[iz+0]; +s[46] = + g2[ix+0]*g9[iy+0]*g4[iz+0]; +s[47] = + g2[ix+0]*g8[iy+0]*g5[iz+0]; +s[48] = + g1[ix+0]*g10[iy+0]*g4[iz+0]; +s[49] = + g0[ix+0]*g11[iy+0]*g4[iz+0]; +s[50] = + g0[ix+0]*g10[iy+0]*g5[iz+0]; +s[51] = + g1[ix+0]*g8[iy+0]*g6[iz+0]; +s[52] = + g0[ix+0]*g9[iy+0]*g6[iz+0]; +s[53] = + g0[ix+0]*g8[iy+0]*g7[iz+0]; +s[54] = + g7[ix+0]*g0[iy+0]*g8[iz+0]; +s[55] = + g6[ix+0]*g1[iy+0]*g8[iz+0]; +s[56] = + g6[ix+0]*g0[iy+0]*g9[iz+0]; +s[57] = + g5[ix+0]*g2[iy+0]*g8[iz+0]; +s[58] = + g4[ix+0]*g3[iy+0]*g8[iz+0]; +s[59] = + g4[ix+0]*g2[iy+0]*g9[iz+0]; +s[60] = + g5[ix+0]*g0[iy+0]*g10[iz+0]; +s[61] = + g4[ix+0]*g1[iy+0]*g10[iz+0]; +s[62] = + g4[ix+0]*g0[iy+0]*g11[iz+0]; +s[63] = + g3[ix+0]*g4[iy+0]*g8[iz+0]; +s[64] = + g2[ix+0]*g5[iy+0]*g8[iz+0]; +s[65] = + g2[ix+0]*g4[iy+0]*g9[iz+0]; +s[66] = + g1[ix+0]*g6[iy+0]*g8[iz+0]; +s[67] = + g0[ix+0]*g7[iy+0]*g8[iz+0]; +s[68] = + g0[ix+0]*g6[iy+0]*g9[iz+0]; +s[69] = + g1[ix+0]*g4[iy+0]*g10[iz+0]; +s[70] = + g0[ix+0]*g5[iy+0]*g10[iz+0]; +s[71] = + g0[ix+0]*g4[iy+0]*g11[iz+0]; +s[72] = + g3[ix+0]*g0[iy+0]*g12[iz+0]; +s[73] = + g2[ix+0]*g1[iy+0]*g12[iz+0]; +s[74] = + g2[ix+0]*g0[iy+0]*g13[iz+0]; +s[75] = + g1[ix+0]*g2[iy+0]*g12[iz+0]; +s[76] = + g0[ix+0]*g3[iy+0]*g12[iz+0]; +s[77] = + g0[ix+0]*g2[iy+0]*g13[iz+0]; +s[78] = + g1[ix+0]*g0[iy+0]*g14[iz+0]; +s[79] = + g0[ix+0]*g1[iy+0]*g14[iz+0]; +s[80] = + g0[ix+0]*g0[iy+0]*g15[iz+0]; +if (gout_empty) { +gout[n*9+0] = + c[4]*s[72] -2*c[5]*s[63] + c[8]*s[36] + c[4]*s[76] -2*c[5]*s[67] + c[8]*s[40] + c[4]*s[80] -2*c[5]*s[71] + c[8]*s[44]; +gout[n*9+1] = + c[5]*s[54] - c[8]*s[27] - c[3]*s[72] + c[6]*s[45] + c[5]*s[58] - c[8]*s[31] - c[3]*s[76] + c[6]*s[49] + c[5]*s[62] - c[8]*s[35] - c[3]*s[80] + c[6]*s[53]; +gout[n*9+2] = + c[3]*s[63] - c[6]*s[36] - c[4]*s[54] + c[7]*s[27] + c[3]*s[67] - c[6]*s[40] - c[4]*s[58] + c[7]*s[31] + c[3]*s[71] - c[6]*s[44] - c[4]*s[62] + c[7]*s[35]; +gout[n*9+3] = + c[7]*s[18] - c[1]*s[72] - c[8]*s[9] + c[2]*s[63] + c[7]*s[22] - c[1]*s[76] - c[8]*s[13] + c[2]*s[67] + c[7]*s[26] - c[1]*s[80] - c[8]*s[17] + c[2]*s[71]; +gout[n*9+4] = + c[8]*s[0] -2*c[6]*s[18] + c[0]*s[72] + c[8]*s[4] -2*c[6]*s[22] + c[0]*s[76] + c[8]*s[8] -2*c[6]*s[26] + c[0]*s[80]; +gout[n*9+5] = + c[6]*s[9] - c[0]*s[63] - c[7]*s[0] + c[1]*s[54] + c[6]*s[13] - c[0]*s[67] - c[7]*s[4] + c[1]*s[58] + c[6]*s[17] - c[0]*s[71] - c[7]*s[8] + c[1]*s[62]; +gout[n*9+6] = + c[1]*s[45] - c[4]*s[18] - c[2]*s[36] + c[5]*s[9] + c[1]*s[49] - c[4]*s[22] - c[2]*s[40] + c[5]*s[13] + c[1]*s[53] - c[4]*s[26] - c[2]*s[44] + c[5]*s[17]; +gout[n*9+7] = + c[2]*s[27] - c[5]*s[0] - c[0]*s[45] + c[3]*s[18] + c[2]*s[31] - c[5]*s[4] - c[0]*s[49] + c[3]*s[22] + c[2]*s[35] - c[5]*s[8] - c[0]*s[53] + c[3]*s[26]; +gout[n*9+8] = + c[0]*s[36] -2*c[1]*s[27] + c[4]*s[0] + c[0]*s[40] -2*c[1]*s[31] + c[4]*s[4] + c[0]*s[44] -2*c[1]*s[35] + c[4]*s[8]; +} else { +gout[n*9+0] += + c[4]*s[72] -2*c[5]*s[63] + c[8]*s[36] + c[4]*s[76] -2*c[5]*s[67] + c[8]*s[40] + c[4]*s[80] -2*c[5]*s[71] + c[8]*s[44]; +gout[n*9+1] += + c[5]*s[54] - c[8]*s[27] - c[3]*s[72] + c[6]*s[45] + c[5]*s[58] - c[8]*s[31] - c[3]*s[76] + c[6]*s[49] + c[5]*s[62] - c[8]*s[35] - c[3]*s[80] + c[6]*s[53]; +gout[n*9+2] += + c[3]*s[63] - c[6]*s[36] - c[4]*s[54] + c[7]*s[27] + c[3]*s[67] - c[6]*s[40] - c[4]*s[58] + c[7]*s[31] + c[3]*s[71] - c[6]*s[44] - c[4]*s[62] + c[7]*s[35]; +gout[n*9+3] += + c[7]*s[18] - c[1]*s[72] - c[8]*s[9] + c[2]*s[63] + c[7]*s[22] - c[1]*s[76] - c[8]*s[13] + c[2]*s[67] + c[7]*s[26] - c[1]*s[80] - c[8]*s[17] + c[2]*s[71]; +gout[n*9+4] += + c[8]*s[0] -2*c[6]*s[18] + c[0]*s[72] + c[8]*s[4] -2*c[6]*s[22] + c[0]*s[76] + c[8]*s[8] -2*c[6]*s[26] + c[0]*s[80]; +gout[n*9+5] += + c[6]*s[9] - c[0]*s[63] - c[7]*s[0] + c[1]*s[54] + c[6]*s[13] - c[0]*s[67] - c[7]*s[4] + c[1]*s[58] + c[6]*s[17] - c[0]*s[71] - c[7]*s[8] + c[1]*s[62]; +gout[n*9+6] += + c[1]*s[45] - c[4]*s[18] - c[2]*s[36] + c[5]*s[9] + c[1]*s[49] - c[4]*s[22] - c[2]*s[40] + c[5]*s[13] + c[1]*s[53] - c[4]*s[26] - c[2]*s[44] + c[5]*s[17]; +gout[n*9+7] += + c[2]*s[27] - c[5]*s[0] - c[0]*s[45] + c[3]*s[18] + c[2]*s[31] - c[5]*s[4] - c[0]*s[49] + c[3]*s[22] + c[2]*s[35] - c[5]*s[8] - c[0]*s[53] + c[3]*s[26]; +gout[n*9+8] += + c[0]*s[36] -2*c[1]*s[27] + c[4]*s[0] + c[0]*s[40] -2*c[1]*s[31] + c[4]*s[4] + c[0]*s[44] -2*c[1]*s[35] + c[4]*s[8]; +}}} +void int1e_ggkin_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) { +FINT ng[] = {0, 4, 0, 0, 4, 1, 1, 9}; +CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); +} +CACHE_SIZE_T int1e_ggkin_cart(double *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {0, 4, 0, 0, 4, 1, 1, 9}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_ggkin; +envs.common_factor *= 0.125; +return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 0); +} // int1e_ggkin_cart +CACHE_SIZE_T int1e_ggkin_sph(double *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {0, 4, 0, 0, 4, 1, 1, 9}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_ggkin; +envs.common_factor *= 0.125; +return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 0); +} // int1e_ggkin_sph +CACHE_SIZE_T int1e_ggkin_spinor(double complex *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {0, 4, 0, 0, 4, 1, 1, 9}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_ggkin; +envs.common_factor *= 0.125; +return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 0); +} // int1e_ggkin_spinor +ALL_CINT1E(int1e_ggkin) +ALL_CINT1E_FORTRAN_(int1e_ggkin) +/* */ +void CINTgout1e_int1e_ggnuc(double *gout, double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +FINT nf = envs->nf; +FINT nrys_roots = envs->nrys_roots; +FINT ix, iy, iz, n, i; +double *g0 = g; +double *g1 = g0 + envs->g_size * 3; +double *g2 = g1 + envs->g_size * 3; +double *g3 = g2 + envs->g_size * 3; +double rirj[3], c[9]; +rirj[0] = envs->ri[0] - envs->rj[0]; +rirj[1] = envs->ri[1] - envs->rj[1]; +rirj[2] = envs->ri[2] - envs->rj[2]; +c[0] = 1 * rirj[0] * rirj[0]; +c[1] = 1 * rirj[0] * rirj[1]; +c[2] = 1 * rirj[0] * rirj[2]; +c[3] = 1 * rirj[1] * rirj[0]; +c[4] = 1 * rirj[1] * rirj[1]; +c[5] = 1 * rirj[1] * rirj[2]; +c[6] = 1 * rirj[2] * rirj[0]; +c[7] = 1 * rirj[2] * rirj[1]; +c[8] = 1 * rirj[2] * rirj[2]; +G2E_R0J(g1, g0, envs->i_l+0, envs->j_l+0, 0, 0); +G2E_R0J(g2, g0, envs->i_l+0, envs->j_l+1, 0, 0); +G2E_R0J(g3, g2, envs->i_l+0, envs->j_l+0, 0, 0); +double s[9]; +for (n = 0; n < nf; n++) { +ix = idx[0+n*3]; +iy = idx[1+n*3]; +iz = idx[2+n*3]; +for (i = 0; i < 9; i++) { s[i] = 0; } +for (i = 0; i < nrys_roots; i++) { +s[0] += g3[ix+i] * g0[iy+i] * g0[iz+i]; +s[1] += g2[ix+i] * g1[iy+i] * g0[iz+i]; +s[2] += g2[ix+i] * g0[iy+i] * g1[iz+i]; +s[3] += g1[ix+i] * g2[iy+i] * g0[iz+i]; +s[4] += g0[ix+i] * g3[iy+i] * g0[iz+i]; +s[5] += g0[ix+i] * g2[iy+i] * g1[iz+i]; +s[6] += g1[ix+i] * g0[iy+i] * g2[iz+i]; +s[7] += g0[ix+i] * g1[iy+i] * g2[iz+i]; +s[8] += g0[ix+i] * g0[iy+i] * g3[iz+i]; +} +if (gout_empty) { +gout[n*9+0] = - c[4]*s[8] + 2*c[5]*s[7] - c[8]*s[4]; +gout[n*9+1] = - c[5]*s[6] + c[8]*s[3] + c[3]*s[8] - c[6]*s[5]; +gout[n*9+2] = - c[3]*s[7] + c[6]*s[4] + c[4]*s[6] - c[7]*s[3]; +gout[n*9+3] = - c[7]*s[2] + c[1]*s[8] + c[8]*s[1] - c[2]*s[7]; +gout[n*9+4] = - c[8]*s[0] + 2*c[6]*s[2] - c[0]*s[8]; +gout[n*9+5] = - c[6]*s[1] + c[0]*s[7] + c[7]*s[0] - c[1]*s[6]; +gout[n*9+6] = - c[1]*s[5] + c[4]*s[2] + c[2]*s[4] - c[5]*s[1]; +gout[n*9+7] = - c[2]*s[3] + c[5]*s[0] + c[0]*s[5] - c[3]*s[2]; +gout[n*9+8] = - c[0]*s[4] + 2*c[1]*s[3] - c[4]*s[0]; +} else { +gout[n*9+0] += - c[4]*s[8] + 2*c[5]*s[7] - c[8]*s[4]; +gout[n*9+1] += - c[5]*s[6] + c[8]*s[3] + c[3]*s[8] - c[6]*s[5]; +gout[n*9+2] += - c[3]*s[7] + c[6]*s[4] + c[4]*s[6] - c[7]*s[3]; +gout[n*9+3] += - c[7]*s[2] + c[1]*s[8] + c[8]*s[1] - c[2]*s[7]; +gout[n*9+4] += - c[8]*s[0] + 2*c[6]*s[2] - c[0]*s[8]; +gout[n*9+5] += - c[6]*s[1] + c[0]*s[7] + c[7]*s[0] - c[1]*s[6]; +gout[n*9+6] += - c[1]*s[5] + c[4]*s[2] + c[2]*s[4] - c[5]*s[1]; +gout[n*9+7] += - c[2]*s[3] + c[5]*s[0] + c[0]*s[5] - c[3]*s[2]; +gout[n*9+8] += - c[0]*s[4] + 2*c[1]*s[3] - c[4]*s[0]; +}}} +void int1e_ggnuc_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) { +FINT ng[] = {0, 2, 0, 0, 2, 1, 0, 9}; +CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); +} +CACHE_SIZE_T int1e_ggnuc_cart(double *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {0, 2, 0, 0, 2, 1, 0, 9}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_ggnuc; +envs.common_factor *= 0.25; +return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 2); +} // int1e_ggnuc_cart +CACHE_SIZE_T int1e_ggnuc_sph(double *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {0, 2, 0, 0, 2, 1, 0, 9}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_ggnuc; +envs.common_factor *= 0.25; +return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 2); +} // int1e_ggnuc_sph +CACHE_SIZE_T int1e_ggnuc_spinor(double complex *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {0, 2, 0, 0, 2, 1, 0, 9}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_ggnuc; +envs.common_factor *= 0.25; +return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 2); +} // int1e_ggnuc_spinor +ALL_CINT1E(int1e_ggnuc) +ALL_CINT1E_FORTRAN_(int1e_ggnuc) +/* */ +void CINTgout1e_int1e_grjxp(double *gout, double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +FINT nf = envs->nf; +FINT ix, iy, iz, n; +double *g0 = g; +double *g1 = g0 + envs->g_size * 3; +double *g2 = g1 + envs->g_size * 3; +double *g3 = g2 + envs->g_size * 3; +double *g4 = g3 + envs->g_size * 3; +double *g5 = g4 + envs->g_size * 3; +double *g6 = g5 + envs->g_size * 3; +double *g7 = g6 + envs->g_size * 3; +double rirj[3], c[3]; +rirj[0] = envs->ri[0] - envs->rj[0]; +rirj[1] = envs->ri[1] - envs->rj[1]; +rirj[2] = envs->ri[2] - envs->rj[2]; +c[0] = 1 * rirj[0]; +c[1] = 1 * rirj[1]; +c[2] = 1 * rirj[2]; +double s[27]; +G1E_D_J(g1, g0, envs->i_l+0, envs->j_l+0, 0); +G1E_R_J(g2, g0, envs->i_l+0, envs->j_l+1, 0); +G1E_D_J(g3, g2, envs->i_l+0, envs->j_l+0, 0); +G1E_R0J(g4, g0, envs->i_l+0, envs->j_l+2, 0); +G1E_D_J(g5, g4, envs->i_l+0, envs->j_l+0, 0); +G1E_R_J(g6, g4, envs->i_l+0, envs->j_l+1, 0); +G1E_D_J(g7, g6, envs->i_l+0, envs->j_l+0, 0); +for (n = 0; n < nf; n++) { +ix = idx[0+n*3]; +iy = idx[1+n*3]; +iz = idx[2+n*3]; +s[0] = + g7[ix+0]*g0[iy+0]*g0[iz+0]; +s[1] = + g6[ix+0]*g1[iy+0]*g0[iz+0]; +s[2] = + g6[ix+0]*g0[iy+0]*g1[iz+0]; +s[3] = + g5[ix+0]*g2[iy+0]*g0[iz+0]; +s[4] = + g4[ix+0]*g3[iy+0]*g0[iz+0]; +s[5] = + g4[ix+0]*g2[iy+0]*g1[iz+0]; +s[6] = + g5[ix+0]*g0[iy+0]*g2[iz+0]; +s[7] = + g4[ix+0]*g1[iy+0]*g2[iz+0]; +s[8] = + g4[ix+0]*g0[iy+0]*g3[iz+0]; +s[9] = + g3[ix+0]*g4[iy+0]*g0[iz+0]; +s[10] = + g2[ix+0]*g5[iy+0]*g0[iz+0]; +s[11] = + g2[ix+0]*g4[iy+0]*g1[iz+0]; +s[12] = + g1[ix+0]*g6[iy+0]*g0[iz+0]; +s[13] = + g0[ix+0]*g7[iy+0]*g0[iz+0]; +s[14] = + g0[ix+0]*g6[iy+0]*g1[iz+0]; +s[15] = + g1[ix+0]*g4[iy+0]*g2[iz+0]; +s[16] = + g0[ix+0]*g5[iy+0]*g2[iz+0]; +s[17] = + g0[ix+0]*g4[iy+0]*g3[iz+0]; +s[18] = + g3[ix+0]*g0[iy+0]*g4[iz+0]; +s[19] = + g2[ix+0]*g1[iy+0]*g4[iz+0]; +s[20] = + g2[ix+0]*g0[iy+0]*g5[iz+0]; +s[21] = + g1[ix+0]*g2[iy+0]*g4[iz+0]; +s[22] = + g0[ix+0]*g3[iy+0]*g4[iz+0]; +s[23] = + g0[ix+0]*g2[iy+0]*g5[iz+0]; +s[24] = + g1[ix+0]*g0[iy+0]*g6[iz+0]; +s[25] = + g0[ix+0]*g1[iy+0]*g6[iz+0]; +s[26] = + g0[ix+0]*g0[iy+0]*g7[iz+0]; +if (gout_empty) { +gout[n*9+0] = + c[1]*s[23] - c[2]*s[14] - c[1]*s[25] + c[2]*s[16]; +gout[n*9+1] = + c[1]*s[24] - c[2]*s[15] - c[1]*s[20] + c[2]*s[11]; +gout[n*9+2] = + c[1]*s[19] - c[2]*s[10] - c[1]*s[21] + c[2]*s[12]; +gout[n*9+3] = + c[2]*s[5] - c[0]*s[23] - c[2]*s[7] + c[0]*s[25]; +gout[n*9+4] = + c[2]*s[6] - c[0]*s[24] - c[2]*s[2] + c[0]*s[20]; +gout[n*9+5] = + c[2]*s[1] - c[0]*s[19] - c[2]*s[3] + c[0]*s[21]; +gout[n*9+6] = + c[0]*s[14] - c[1]*s[5] - c[0]*s[16] + c[1]*s[7]; +gout[n*9+7] = + c[0]*s[15] - c[1]*s[6] - c[0]*s[11] + c[1]*s[2]; +gout[n*9+8] = + c[0]*s[10] - c[1]*s[1] - c[0]*s[12] + c[1]*s[3]; +} else { +gout[n*9+0] += + c[1]*s[23] - c[2]*s[14] - c[1]*s[25] + c[2]*s[16]; +gout[n*9+1] += + c[1]*s[24] - c[2]*s[15] - c[1]*s[20] + c[2]*s[11]; +gout[n*9+2] += + c[1]*s[19] - c[2]*s[10] - c[1]*s[21] + c[2]*s[12]; +gout[n*9+3] += + c[2]*s[5] - c[0]*s[23] - c[2]*s[7] + c[0]*s[25]; +gout[n*9+4] += + c[2]*s[6] - c[0]*s[24] - c[2]*s[2] + c[0]*s[20]; +gout[n*9+5] += + c[2]*s[1] - c[0]*s[19] - c[2]*s[3] + c[0]*s[21]; +gout[n*9+6] += + c[0]*s[14] - c[1]*s[5] - c[0]*s[16] + c[1]*s[7]; +gout[n*9+7] += + c[0]*s[15] - c[1]*s[6] - c[0]*s[11] + c[1]*s[2]; +gout[n*9+8] += + c[0]*s[10] - c[1]*s[1] - c[0]*s[12] + c[1]*s[3]; +}}} +void int1e_grjxp_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) { +FINT ng[] = {0, 3, 0, 0, 3, 1, 1, 9}; +CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); +} +CACHE_SIZE_T int1e_grjxp_cart(double *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {0, 3, 0, 0, 3, 1, 1, 9}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_grjxp; +envs.common_factor *= 0.5; +return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 0); +} // int1e_grjxp_cart +CACHE_SIZE_T int1e_grjxp_sph(double *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {0, 3, 0, 0, 3, 1, 1, 9}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_grjxp; +envs.common_factor *= 0.5; +return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 0); +} // int1e_grjxp_sph +CACHE_SIZE_T int1e_grjxp_spinor(double complex *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {0, 3, 0, 0, 3, 1, 1, 9}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_grjxp; +envs.common_factor *= 0.5; +return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 0); +} // int1e_grjxp_spinor +ALL_CINT1E(int1e_grjxp) +ALL_CINT1E_FORTRAN_(int1e_grjxp) +/* */ +void CINTgout1e_int1e_rinv(double *gout, double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +FINT nf = envs->nf; +FINT nrys_roots = envs->nrys_roots; +FINT ix, iy, iz, n, i; +double *g0 = g; +double s[1]; +for (n = 0; n < nf; n++) { +ix = idx[0+n*3]; +iy = idx[1+n*3]; +iz = idx[2+n*3]; +for (i = 0; i < 1; i++) { s[i] = 0; } +for (i = 0; i < nrys_roots; i++) { +s[0] += g0[ix+i] * g0[iy+i] * g0[iz+i]; +} +if (gout_empty) { +gout[n*1+0] = + s[0]; +} else { +gout[n*1+0] += + s[0]; +}}} +void int1e_rinv_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) { +FINT ng[] = {0, 0, 0, 0, 0, 1, 0, 1}; +CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); +} +CACHE_SIZE_T int1e_rinv_cart(double *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {0, 0, 0, 0, 0, 1, 0, 1}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_rinv; +return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 1); +} // int1e_rinv_cart +CACHE_SIZE_T int1e_rinv_sph(double *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {0, 0, 0, 0, 0, 1, 0, 1}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_rinv; +return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 1); +} // int1e_rinv_sph +CACHE_SIZE_T int1e_rinv_spinor(double complex *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {0, 0, 0, 0, 0, 1, 0, 1}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_rinv; +return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 1); +} // int1e_rinv_spinor +ALL_CINT1E(int1e_rinv) +ALL_CINT1E_FORTRAN_(int1e_rinv) +/* */ +void CINTgout1e_int1e_drinv(double *gout, double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +FINT nf = envs->nf; +FINT nrys_roots = envs->nrys_roots; +FINT ix, iy, iz, n, i; +double *g0 = g; +double *g1 = g0 + envs->g_size * 3; +double *g2 = g1 + envs->g_size * 3; +G2E_D_J(g1, g0, envs->i_l+0, envs->j_l+0, 0, 0); +G2E_D_I(g2, g0, envs->i_l+0, envs->j_l+0, 0, 0); +for (ix = 0; ix < envs->g_size * 3; ix++) {g1[ix] += g2[ix];} +double s[3]; +for (n = 0; n < nf; n++) { +ix = idx[0+n*3]; +iy = idx[1+n*3]; +iz = idx[2+n*3]; +for (i = 0; i < 3; i++) { s[i] = 0; } +for (i = 0; i < nrys_roots; i++) { +s[0] += g1[ix+i] * g0[iy+i] * g0[iz+i]; +s[1] += g0[ix+i] * g1[iy+i] * g0[iz+i]; +s[2] += g0[ix+i] * g0[iy+i] * g1[iz+i]; +} +if (gout_empty) { +gout[n*3+0] = + s[0]; +gout[n*3+1] = + s[1]; +gout[n*3+2] = + s[2]; +} else { +gout[n*3+0] += + s[0]; +gout[n*3+1] += + s[1]; +gout[n*3+2] += + s[2]; +}}} +void int1e_drinv_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) { +FINT ng[] = {1, 1, 0, 0, 1, 1, 0, 3}; +CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); +} +CACHE_SIZE_T int1e_drinv_cart(double *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {1, 1, 0, 0, 1, 1, 0, 3}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_drinv; +return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 1); +} // int1e_drinv_cart +CACHE_SIZE_T int1e_drinv_sph(double *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {1, 1, 0, 0, 1, 1, 0, 3}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_drinv; +return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 1); +} // int1e_drinv_sph +CACHE_SIZE_T int1e_drinv_spinor(double complex *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {1, 1, 0, 0, 1, 1, 0, 3}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_drinv; +return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 1); +} // int1e_drinv_spinor +ALL_CINT1E(int1e_drinv) +ALL_CINT1E_FORTRAN_(int1e_drinv) + +// grad1.c + +/* + * Copyright (C) 2013- Qiming Sun + * Description: code generated by gen-code.cl + */ +#include +#include + +/* */ +void CINTgout1e_int1e_ipovlp(double *gout, double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +FINT nf = envs->nf; +FINT ix, iy, iz, n; +double *g0 = g; +double *g1 = g0 + envs->g_size * 3; +double s[3]; +G1E_D_I(g1, g0, envs->i_l+0, envs->j_l, 0); +for (n = 0; n < nf; n++) { +ix = idx[0+n*3]; +iy = idx[1+n*3]; +iz = idx[2+n*3]; +s[0] = + g1[ix+0]*g0[iy+0]*g0[iz+0]; +s[1] = + g0[ix+0]*g1[iy+0]*g0[iz+0]; +s[2] = + g0[ix+0]*g0[iy+0]*g1[iz+0]; +if (gout_empty) { +gout[n*3+0] = + s[0]; +gout[n*3+1] = + s[1]; +gout[n*3+2] = + s[2]; +} else { +gout[n*3+0] += + s[0]; +gout[n*3+1] += + s[1]; +gout[n*3+2] += + s[2]; +}}} +void int1e_ipovlp_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) { +FINT ng[] = {1, 0, 0, 0, 1, 1, 1, 3}; +CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); +} +CACHE_SIZE_T int1e_ipovlp_cart(double *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {1, 0, 0, 0, 1, 1, 1, 3}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_ipovlp; +return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 0); +} // int1e_ipovlp_cart +CACHE_SIZE_T int1e_ipovlp_sph(double *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {1, 0, 0, 0, 1, 1, 1, 3}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_ipovlp; +return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 0); +} // int1e_ipovlp_sph +CACHE_SIZE_T int1e_ipovlp_spinor(double complex *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {1, 0, 0, 0, 1, 1, 1, 3}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_ipovlp; +return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 0); +} // int1e_ipovlp_spinor +ALL_CINT1E(int1e_ipovlp) +ALL_CINT1E_FORTRAN_(int1e_ipovlp) +/* */ +void CINTgout1e_int1e_ovlpip(double *gout, double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +FINT nf = envs->nf; +FINT ix, iy, iz, n; +double *g0 = g; +double *g1 = g0 + envs->g_size * 3; +double s[3]; +G1E_D_J(g1, g0, envs->i_l+0, envs->j_l+0, 0); +for (n = 0; n < nf; n++) { +ix = idx[0+n*3]; +iy = idx[1+n*3]; +iz = idx[2+n*3]; +s[0] = + g1[ix+0]*g0[iy+0]*g0[iz+0]; +s[1] = + g0[ix+0]*g1[iy+0]*g0[iz+0]; +s[2] = + g0[ix+0]*g0[iy+0]*g1[iz+0]; +if (gout_empty) { +gout[n*3+0] = + s[0]; +gout[n*3+1] = + s[1]; +gout[n*3+2] = + s[2]; +} else { +gout[n*3+0] += + s[0]; +gout[n*3+1] += + s[1]; +gout[n*3+2] += + s[2]; +}}} +void int1e_ovlpip_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) { +FINT ng[] = {0, 1, 0, 0, 1, 1, 1, 3}; +CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); +} +CACHE_SIZE_T int1e_ovlpip_cart(double *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {0, 1, 0, 0, 1, 1, 1, 3}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_ovlpip; +return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 0); +} // int1e_ovlpip_cart +CACHE_SIZE_T int1e_ovlpip_sph(double *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {0, 1, 0, 0, 1, 1, 1, 3}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_ovlpip; +return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 0); +} // int1e_ovlpip_sph +CACHE_SIZE_T int1e_ovlpip_spinor(double complex *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {0, 1, 0, 0, 1, 1, 1, 3}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_ovlpip; +return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 0); +} // int1e_ovlpip_spinor +ALL_CINT1E(int1e_ovlpip) +ALL_CINT1E_FORTRAN_(int1e_ovlpip) +/* */ +void CINTgout1e_int1e_ipkin(double *gout, double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +FINT nf = envs->nf; +FINT ix, iy, iz, n; +double *g0 = g; +double *g1 = g0 + envs->g_size * 3; +double *g2 = g1 + envs->g_size * 3; +double *g3 = g2 + envs->g_size * 3; +double *g4 = g3 + envs->g_size * 3; +double *g5 = g4 + envs->g_size * 3; +double *g6 = g5 + envs->g_size * 3; +double *g7 = g6 + envs->g_size * 3; +double s[27]; +G1E_D_J(g1, g0, envs->i_l+1, envs->j_l+0, 0); +G1E_D_J(g2, g0, envs->i_l+1, envs->j_l+1, 0); +G1E_D_J(g3, g2, envs->i_l+1, envs->j_l+0, 0); +G1E_D_I(g4, g0, envs->i_l+0, envs->j_l, 0); +G1E_D_I(g5, g1, envs->i_l+0, envs->j_l, 0); +G1E_D_I(g6, g2, envs->i_l+0, envs->j_l, 0); +G1E_D_I(g7, g3, envs->i_l+0, envs->j_l, 0); +for (n = 0; n < nf; n++) { +ix = idx[0+n*3]; +iy = idx[1+n*3]; +iz = idx[2+n*3]; +s[0] = + g7[ix+0]*g0[iy+0]*g0[iz+0]; +s[1] = + g6[ix+0]*g1[iy+0]*g0[iz+0]; +s[2] = + g6[ix+0]*g0[iy+0]*g1[iz+0]; +s[3] = + g5[ix+0]*g2[iy+0]*g0[iz+0]; +s[4] = + g4[ix+0]*g3[iy+0]*g0[iz+0]; +s[5] = + g4[ix+0]*g2[iy+0]*g1[iz+0]; +s[6] = + g5[ix+0]*g0[iy+0]*g2[iz+0]; +s[7] = + g4[ix+0]*g1[iy+0]*g2[iz+0]; +s[8] = + g4[ix+0]*g0[iy+0]*g3[iz+0]; +s[9] = + g3[ix+0]*g4[iy+0]*g0[iz+0]; +s[10] = + g2[ix+0]*g5[iy+0]*g0[iz+0]; +s[11] = + g2[ix+0]*g4[iy+0]*g1[iz+0]; +s[12] = + g1[ix+0]*g6[iy+0]*g0[iz+0]; +s[13] = + g0[ix+0]*g7[iy+0]*g0[iz+0]; +s[14] = + g0[ix+0]*g6[iy+0]*g1[iz+0]; +s[15] = + g1[ix+0]*g4[iy+0]*g2[iz+0]; +s[16] = + g0[ix+0]*g5[iy+0]*g2[iz+0]; +s[17] = + g0[ix+0]*g4[iy+0]*g3[iz+0]; +s[18] = + g3[ix+0]*g0[iy+0]*g4[iz+0]; +s[19] = + g2[ix+0]*g1[iy+0]*g4[iz+0]; +s[20] = + g2[ix+0]*g0[iy+0]*g5[iz+0]; +s[21] = + g1[ix+0]*g2[iy+0]*g4[iz+0]; +s[22] = + g0[ix+0]*g3[iy+0]*g4[iz+0]; +s[23] = + g0[ix+0]*g2[iy+0]*g5[iz+0]; +s[24] = + g1[ix+0]*g0[iy+0]*g6[iz+0]; +s[25] = + g0[ix+0]*g1[iy+0]*g6[iz+0]; +s[26] = + g0[ix+0]*g0[iy+0]*g7[iz+0]; +if (gout_empty) { +gout[n*3+0] = - s[0] - s[4] - s[8]; +gout[n*3+1] = - s[9] - s[13] - s[17]; +gout[n*3+2] = - s[18] - s[22] - s[26]; +} else { +gout[n*3+0] += - s[0] - s[4] - s[8]; +gout[n*3+1] += - s[9] - s[13] - s[17]; +gout[n*3+2] += - s[18] - s[22] - s[26]; +}}} +void int1e_ipkin_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) { +FINT ng[] = {1, 2, 0, 0, 3, 1, 1, 3}; +CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); +} +CACHE_SIZE_T int1e_ipkin_cart(double *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {1, 2, 0, 0, 3, 1, 1, 3}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_ipkin; +envs.common_factor *= 0.5; +return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 0); +} // int1e_ipkin_cart +CACHE_SIZE_T int1e_ipkin_sph(double *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {1, 2, 0, 0, 3, 1, 1, 3}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_ipkin; +envs.common_factor *= 0.5; +return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 0); +} // int1e_ipkin_sph +CACHE_SIZE_T int1e_ipkin_spinor(double complex *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {1, 2, 0, 0, 3, 1, 1, 3}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_ipkin; +envs.common_factor *= 0.5; +return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 0); +} // int1e_ipkin_spinor +ALL_CINT1E(int1e_ipkin) +ALL_CINT1E_FORTRAN_(int1e_ipkin) +/* */ +void CINTgout1e_int1e_kinip(double *gout, double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +FINT nf = envs->nf; +FINT ix, iy, iz, n; +double *g0 = g; +double *g1 = g0 + envs->g_size * 3; +double *g2 = g1 + envs->g_size * 3; +double *g3 = g2 + envs->g_size * 3; +double *g4 = g3 + envs->g_size * 3; +double *g5 = g4 + envs->g_size * 3; +double *g6 = g5 + envs->g_size * 3; +double *g7 = g6 + envs->g_size * 3; +double s[27]; +G1E_D_J(g1, g0, envs->i_l+0, envs->j_l+0, 0); +G1E_D_J(g2, g0, envs->i_l+0, envs->j_l+1, 0); +G1E_D_J(g3, g2, envs->i_l+0, envs->j_l+0, 0); +G1E_D_J(g4, g0, envs->i_l+0, envs->j_l+2, 0); +G1E_D_J(g5, g4, envs->i_l+0, envs->j_l+0, 0); +G1E_D_J(g6, g4, envs->i_l+0, envs->j_l+1, 0); +G1E_D_J(g7, g6, envs->i_l+0, envs->j_l+0, 0); +for (n = 0; n < nf; n++) { +ix = idx[0+n*3]; +iy = idx[1+n*3]; +iz = idx[2+n*3]; +s[0] = + g7[ix+0]*g0[iy+0]*g0[iz+0]; +s[1] = + g6[ix+0]*g1[iy+0]*g0[iz+0]; +s[2] = + g6[ix+0]*g0[iy+0]*g1[iz+0]; +s[3] = + g5[ix+0]*g2[iy+0]*g0[iz+0]; +s[4] = + g4[ix+0]*g3[iy+0]*g0[iz+0]; +s[5] = + g4[ix+0]*g2[iy+0]*g1[iz+0]; +s[6] = + g5[ix+0]*g0[iy+0]*g2[iz+0]; +s[7] = + g4[ix+0]*g1[iy+0]*g2[iz+0]; +s[8] = + g4[ix+0]*g0[iy+0]*g3[iz+0]; +s[9] = + g3[ix+0]*g4[iy+0]*g0[iz+0]; +s[10] = + g2[ix+0]*g5[iy+0]*g0[iz+0]; +s[11] = + g2[ix+0]*g4[iy+0]*g1[iz+0]; +s[12] = + g1[ix+0]*g6[iy+0]*g0[iz+0]; +s[13] = + g0[ix+0]*g7[iy+0]*g0[iz+0]; +s[14] = + g0[ix+0]*g6[iy+0]*g1[iz+0]; +s[15] = + g1[ix+0]*g4[iy+0]*g2[iz+0]; +s[16] = + g0[ix+0]*g5[iy+0]*g2[iz+0]; +s[17] = + g0[ix+0]*g4[iy+0]*g3[iz+0]; +s[18] = + g3[ix+0]*g0[iy+0]*g4[iz+0]; +s[19] = + g2[ix+0]*g1[iy+0]*g4[iz+0]; +s[20] = + g2[ix+0]*g0[iy+0]*g5[iz+0]; +s[21] = + g1[ix+0]*g2[iy+0]*g4[iz+0]; +s[22] = + g0[ix+0]*g3[iy+0]*g4[iz+0]; +s[23] = + g0[ix+0]*g2[iy+0]*g5[iz+0]; +s[24] = + g1[ix+0]*g0[iy+0]*g6[iz+0]; +s[25] = + g0[ix+0]*g1[iy+0]*g6[iz+0]; +s[26] = + g0[ix+0]*g0[iy+0]*g7[iz+0]; +if (gout_empty) { +gout[n*3+0] = - s[0] - s[12] - s[24]; +gout[n*3+1] = - s[1] - s[13] - s[25]; +gout[n*3+2] = - s[2] - s[14] - s[26]; +} else { +gout[n*3+0] += - s[0] - s[12] - s[24]; +gout[n*3+1] += - s[1] - s[13] - s[25]; +gout[n*3+2] += - s[2] - s[14] - s[26]; +}}} +void int1e_kinip_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) { +FINT ng[] = {0, 3, 0, 0, 3, 1, 1, 3}; +CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); +} +CACHE_SIZE_T int1e_kinip_cart(double *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {0, 3, 0, 0, 3, 1, 1, 3}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_kinip; +envs.common_factor *= 0.5; +return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 0); +} // int1e_kinip_cart +CACHE_SIZE_T int1e_kinip_sph(double *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {0, 3, 0, 0, 3, 1, 1, 3}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_kinip; +envs.common_factor *= 0.5; +return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 0); +} // int1e_kinip_sph +CACHE_SIZE_T int1e_kinip_spinor(double complex *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {0, 3, 0, 0, 3, 1, 1, 3}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_kinip; +envs.common_factor *= 0.5; +return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 0); +} // int1e_kinip_spinor +ALL_CINT1E(int1e_kinip) +ALL_CINT1E_FORTRAN_(int1e_kinip) +/* */ +void CINTgout1e_int1e_ipnuc(double *gout, double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +FINT nf = envs->nf; +FINT nrys_roots = envs->nrys_roots; +FINT ix, iy, iz, n, i; +double *g0 = g; +double *g1 = g0 + envs->g_size * 3; +G2E_D_I(g1, g0, envs->i_l+0, envs->j_l, 0, 0); +double s[3]; +for (n = 0; n < nf; n++) { +ix = idx[0+n*3]; +iy = idx[1+n*3]; +iz = idx[2+n*3]; +for (i = 0; i < 3; i++) { s[i] = 0; } +for (i = 0; i < nrys_roots; i++) { +s[0] += g1[ix+i] * g0[iy+i] * g0[iz+i]; +s[1] += g0[ix+i] * g1[iy+i] * g0[iz+i]; +s[2] += g0[ix+i] * g0[iy+i] * g1[iz+i]; +} +if (gout_empty) { +gout[n*3+0] = + s[0]; +gout[n*3+1] = + s[1]; +gout[n*3+2] = + s[2]; +} else { +gout[n*3+0] += + s[0]; +gout[n*3+1] += + s[1]; +gout[n*3+2] += + s[2]; +}}} +void int1e_ipnuc_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) { +FINT ng[] = {1, 0, 0, 0, 1, 1, 0, 3}; +CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); +} +CACHE_SIZE_T int1e_ipnuc_cart(double *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {1, 0, 0, 0, 1, 1, 0, 3}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_ipnuc; +return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 2); +} // int1e_ipnuc_cart +CACHE_SIZE_T int1e_ipnuc_sph(double *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {1, 0, 0, 0, 1, 1, 0, 3}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_ipnuc; +return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 2); +} // int1e_ipnuc_sph +CACHE_SIZE_T int1e_ipnuc_spinor(double complex *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {1, 0, 0, 0, 1, 1, 0, 3}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_ipnuc; +return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 2); +} // int1e_ipnuc_spinor +ALL_CINT1E(int1e_ipnuc) +ALL_CINT1E_FORTRAN_(int1e_ipnuc) +/* */ +void CINTgout1e_int1e_iprinv(double *gout, double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +FINT nf = envs->nf; +FINT nrys_roots = envs->nrys_roots; +FINT ix, iy, iz, n, i; +double *g0 = g; +double *g1 = g0 + envs->g_size * 3; +G2E_D_I(g1, g0, envs->i_l+0, envs->j_l, 0, 0); +double s[3]; +for (n = 0; n < nf; n++) { +ix = idx[0+n*3]; +iy = idx[1+n*3]; +iz = idx[2+n*3]; +for (i = 0; i < 3; i++) { s[i] = 0; } +for (i = 0; i < nrys_roots; i++) { +s[0] += g1[ix+i] * g0[iy+i] * g0[iz+i]; +s[1] += g0[ix+i] * g1[iy+i] * g0[iz+i]; +s[2] += g0[ix+i] * g0[iy+i] * g1[iz+i]; +} +if (gout_empty) { +gout[n*3+0] = + s[0]; +gout[n*3+1] = + s[1]; +gout[n*3+2] = + s[2]; +} else { +gout[n*3+0] += + s[0]; +gout[n*3+1] += + s[1]; +gout[n*3+2] += + s[2]; +}}} +void int1e_iprinv_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) { +FINT ng[] = {1, 0, 0, 0, 1, 1, 0, 3}; +CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); +} +CACHE_SIZE_T int1e_iprinv_cart(double *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {1, 0, 0, 0, 1, 1, 0, 3}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_iprinv; +return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 1); +} // int1e_iprinv_cart +CACHE_SIZE_T int1e_iprinv_sph(double *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {1, 0, 0, 0, 1, 1, 0, 3}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_iprinv; +return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 1); +} // int1e_iprinv_sph +CACHE_SIZE_T int1e_iprinv_spinor(double complex *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {1, 0, 0, 0, 1, 1, 0, 3}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_iprinv; +return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 1); +} // int1e_iprinv_spinor +ALL_CINT1E(int1e_iprinv) +ALL_CINT1E_FORTRAN_(int1e_iprinv) +/* */ +void CINTgout1e_int1e_ipspnucsp(double *gout, double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +FINT nf = envs->nf; +FINT nrys_roots = envs->nrys_roots; +FINT ix, iy, iz, n, i; +double *g0 = g; +double *g1 = g0 + envs->g_size * 3; +double *g2 = g1 + envs->g_size * 3; +double *g3 = g2 + envs->g_size * 3; +double *g4 = g3 + envs->g_size * 3; +double *g5 = g4 + envs->g_size * 3; +double *g6 = g5 + envs->g_size * 3; +double *g7 = g6 + envs->g_size * 3; +G2E_D_J(g1, g0, envs->i_l+2, envs->j_l+0, 0, 0); +G2E_D_I(g2, g0, envs->i_l+1, envs->j_l, 0, 0); +G2E_D_I(g3, g1, envs->i_l+1, envs->j_l, 0, 0); +G2E_D_I(g4, g0, envs->i_l+0, envs->j_l, 0, 0); +G2E_D_I(g5, g1, envs->i_l+0, envs->j_l, 0, 0); +G2E_D_I(g6, g2, envs->i_l+0, envs->j_l, 0, 0); +G2E_D_I(g7, g3, envs->i_l+0, envs->j_l, 0, 0); +double s[27]; +for (n = 0; n < nf; n++) { +ix = idx[0+n*3]; +iy = idx[1+n*3]; +iz = idx[2+n*3]; +for (i = 0; i < 27; i++) { s[i] = 0; } +for (i = 0; i < nrys_roots; i++) { +s[0] += g7[ix+i] * g0[iy+i] * g0[iz+i]; +s[1] += g6[ix+i] * g1[iy+i] * g0[iz+i]; +s[2] += g6[ix+i] * g0[iy+i] * g1[iz+i]; +s[3] += g5[ix+i] * g2[iy+i] * g0[iz+i]; +s[4] += g4[ix+i] * g3[iy+i] * g0[iz+i]; +s[5] += g4[ix+i] * g2[iy+i] * g1[iz+i]; +s[6] += g5[ix+i] * g0[iy+i] * g2[iz+i]; +s[7] += g4[ix+i] * g1[iy+i] * g2[iz+i]; +s[8] += g4[ix+i] * g0[iy+i] * g3[iz+i]; +s[9] += g3[ix+i] * g4[iy+i] * g0[iz+i]; +s[10] += g2[ix+i] * g5[iy+i] * g0[iz+i]; +s[11] += g2[ix+i] * g4[iy+i] * g1[iz+i]; +s[12] += g1[ix+i] * g6[iy+i] * g0[iz+i]; +s[13] += g0[ix+i] * g7[iy+i] * g0[iz+i]; +s[14] += g0[ix+i] * g6[iy+i] * g1[iz+i]; +s[15] += g1[ix+i] * g4[iy+i] * g2[iz+i]; +s[16] += g0[ix+i] * g5[iy+i] * g2[iz+i]; +s[17] += g0[ix+i] * g4[iy+i] * g3[iz+i]; +s[18] += g3[ix+i] * g0[iy+i] * g4[iz+i]; +s[19] += g2[ix+i] * g1[iy+i] * g4[iz+i]; +s[20] += g2[ix+i] * g0[iy+i] * g5[iz+i]; +s[21] += g1[ix+i] * g2[iy+i] * g4[iz+i]; +s[22] += g0[ix+i] * g3[iy+i] * g4[iz+i]; +s[23] += g0[ix+i] * g2[iy+i] * g5[iz+i]; +s[24] += g1[ix+i] * g0[iy+i] * g6[iz+i]; +s[25] += g0[ix+i] * g1[iy+i] * g6[iz+i]; +s[26] += g0[ix+i] * g0[iy+i] * g7[iz+i]; +} +if (gout_empty) { +gout[n*12+0] = + s[11] - s[19]; +gout[n*12+1] = + s[18] - s[2]; +gout[n*12+2] = + s[1] - s[9]; +gout[n*12+3] = + s[0] + s[10] + s[20]; +gout[n*12+4] = + s[14] - s[22]; +gout[n*12+5] = + s[21] - s[5]; +gout[n*12+6] = + s[4] - s[12]; +gout[n*12+7] = + s[3] + s[13] + s[23]; +gout[n*12+8] = + s[17] - s[25]; +gout[n*12+9] = + s[24] - s[8]; +gout[n*12+10] = + s[7] - s[15]; +gout[n*12+11] = + s[6] + s[16] + s[26]; +} else { +gout[n*12+0] += + s[11] - s[19]; +gout[n*12+1] += + s[18] - s[2]; +gout[n*12+2] += + s[1] - s[9]; +gout[n*12+3] += + s[0] + s[10] + s[20]; +gout[n*12+4] += + s[14] - s[22]; +gout[n*12+5] += + s[21] - s[5]; +gout[n*12+6] += + s[4] - s[12]; +gout[n*12+7] += + s[3] + s[13] + s[23]; +gout[n*12+8] += + s[17] - s[25]; +gout[n*12+9] += + s[24] - s[8]; +gout[n*12+10] += + s[7] - s[15]; +gout[n*12+11] += + s[6] + s[16] + s[26]; +}}} +void int1e_ipspnucsp_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) { +FINT ng[] = {2, 1, 0, 0, 3, 4, 0, 3}; +CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); +} +CACHE_SIZE_T int1e_ipspnucsp_cart(double *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {2, 1, 0, 0, 3, 4, 0, 3}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_ipspnucsp; +return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 2); +} // int1e_ipspnucsp_cart +CACHE_SIZE_T int1e_ipspnucsp_sph(double *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {2, 1, 0, 0, 3, 4, 0, 3}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_ipspnucsp; +return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 2); +} // int1e_ipspnucsp_sph +CACHE_SIZE_T int1e_ipspnucsp_spinor(double complex *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {2, 1, 0, 0, 3, 4, 0, 3}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_ipspnucsp; +return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_si_1e, 2); +} // int1e_ipspnucsp_spinor +ALL_CINT1E(int1e_ipspnucsp) +ALL_CINT1E_FORTRAN_(int1e_ipspnucsp) +/* */ +void CINTgout1e_int1e_ipsprinvsp(double *gout, double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +FINT nf = envs->nf; +FINT nrys_roots = envs->nrys_roots; +FINT ix, iy, iz, n, i; +double *g0 = g; +double *g1 = g0 + envs->g_size * 3; +double *g2 = g1 + envs->g_size * 3; +double *g3 = g2 + envs->g_size * 3; +double *g4 = g3 + envs->g_size * 3; +double *g5 = g4 + envs->g_size * 3; +double *g6 = g5 + envs->g_size * 3; +double *g7 = g6 + envs->g_size * 3; +G2E_D_J(g1, g0, envs->i_l+2, envs->j_l+0, 0, 0); +G2E_D_I(g2, g0, envs->i_l+1, envs->j_l, 0, 0); +G2E_D_I(g3, g1, envs->i_l+1, envs->j_l, 0, 0); +G2E_D_I(g4, g0, envs->i_l+0, envs->j_l, 0, 0); +G2E_D_I(g5, g1, envs->i_l+0, envs->j_l, 0, 0); +G2E_D_I(g6, g2, envs->i_l+0, envs->j_l, 0, 0); +G2E_D_I(g7, g3, envs->i_l+0, envs->j_l, 0, 0); +double s[27]; +for (n = 0; n < nf; n++) { +ix = idx[0+n*3]; +iy = idx[1+n*3]; +iz = idx[2+n*3]; +for (i = 0; i < 27; i++) { s[i] = 0; } +for (i = 0; i < nrys_roots; i++) { +s[0] += g7[ix+i] * g0[iy+i] * g0[iz+i]; +s[1] += g6[ix+i] * g1[iy+i] * g0[iz+i]; +s[2] += g6[ix+i] * g0[iy+i] * g1[iz+i]; +s[3] += g5[ix+i] * g2[iy+i] * g0[iz+i]; +s[4] += g4[ix+i] * g3[iy+i] * g0[iz+i]; +s[5] += g4[ix+i] * g2[iy+i] * g1[iz+i]; +s[6] += g5[ix+i] * g0[iy+i] * g2[iz+i]; +s[7] += g4[ix+i] * g1[iy+i] * g2[iz+i]; +s[8] += g4[ix+i] * g0[iy+i] * g3[iz+i]; +s[9] += g3[ix+i] * g4[iy+i] * g0[iz+i]; +s[10] += g2[ix+i] * g5[iy+i] * g0[iz+i]; +s[11] += g2[ix+i] * g4[iy+i] * g1[iz+i]; +s[12] += g1[ix+i] * g6[iy+i] * g0[iz+i]; +s[13] += g0[ix+i] * g7[iy+i] * g0[iz+i]; +s[14] += g0[ix+i] * g6[iy+i] * g1[iz+i]; +s[15] += g1[ix+i] * g4[iy+i] * g2[iz+i]; +s[16] += g0[ix+i] * g5[iy+i] * g2[iz+i]; +s[17] += g0[ix+i] * g4[iy+i] * g3[iz+i]; +s[18] += g3[ix+i] * g0[iy+i] * g4[iz+i]; +s[19] += g2[ix+i] * g1[iy+i] * g4[iz+i]; +s[20] += g2[ix+i] * g0[iy+i] * g5[iz+i]; +s[21] += g1[ix+i] * g2[iy+i] * g4[iz+i]; +s[22] += g0[ix+i] * g3[iy+i] * g4[iz+i]; +s[23] += g0[ix+i] * g2[iy+i] * g5[iz+i]; +s[24] += g1[ix+i] * g0[iy+i] * g6[iz+i]; +s[25] += g0[ix+i] * g1[iy+i] * g6[iz+i]; +s[26] += g0[ix+i] * g0[iy+i] * g7[iz+i]; +} +if (gout_empty) { +gout[n*12+0] = + s[11] - s[19]; +gout[n*12+1] = + s[18] - s[2]; +gout[n*12+2] = + s[1] - s[9]; +gout[n*12+3] = + s[0] + s[10] + s[20]; +gout[n*12+4] = + s[14] - s[22]; +gout[n*12+5] = + s[21] - s[5]; +gout[n*12+6] = + s[4] - s[12]; +gout[n*12+7] = + s[3] + s[13] + s[23]; +gout[n*12+8] = + s[17] - s[25]; +gout[n*12+9] = + s[24] - s[8]; +gout[n*12+10] = + s[7] - s[15]; +gout[n*12+11] = + s[6] + s[16] + s[26]; +} else { +gout[n*12+0] += + s[11] - s[19]; +gout[n*12+1] += + s[18] - s[2]; +gout[n*12+2] += + s[1] - s[9]; +gout[n*12+3] += + s[0] + s[10] + s[20]; +gout[n*12+4] += + s[14] - s[22]; +gout[n*12+5] += + s[21] - s[5]; +gout[n*12+6] += + s[4] - s[12]; +gout[n*12+7] += + s[3] + s[13] + s[23]; +gout[n*12+8] += + s[17] - s[25]; +gout[n*12+9] += + s[24] - s[8]; +gout[n*12+10] += + s[7] - s[15]; +gout[n*12+11] += + s[6] + s[16] + s[26]; +}}} +void int1e_ipsprinvsp_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) { +FINT ng[] = {2, 1, 0, 0, 3, 4, 0, 3}; +CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); +} +CACHE_SIZE_T int1e_ipsprinvsp_cart(double *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {2, 1, 0, 0, 3, 4, 0, 3}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_ipsprinvsp; +return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 1); +} // int1e_ipsprinvsp_cart +CACHE_SIZE_T int1e_ipsprinvsp_sph(double *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {2, 1, 0, 0, 3, 4, 0, 3}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_ipsprinvsp; +return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 1); +} // int1e_ipsprinvsp_sph +CACHE_SIZE_T int1e_ipsprinvsp_spinor(double complex *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {2, 1, 0, 0, 3, 4, 0, 3}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_ipsprinvsp; +return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_si_1e, 1); +} // int1e_ipsprinvsp_spinor +ALL_CINT1E(int1e_ipsprinvsp) +ALL_CINT1E_FORTRAN_(int1e_ipsprinvsp) +/* */ +void CINTgout1e_int1e_ippnucp(double *gout, double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +FINT nf = envs->nf; +FINT nrys_roots = envs->nrys_roots; +FINT ix, iy, iz, n, i; +double *g0 = g; +double *g1 = g0 + envs->g_size * 3; +double *g2 = g1 + envs->g_size * 3; +double *g3 = g2 + envs->g_size * 3; +double *g4 = g3 + envs->g_size * 3; +double *g5 = g4 + envs->g_size * 3; +double *g6 = g5 + envs->g_size * 3; +double *g7 = g6 + envs->g_size * 3; +G2E_D_J(g1, g0, envs->i_l+2, envs->j_l+0, 0, 0); +G2E_D_I(g2, g0, envs->i_l+1, envs->j_l, 0, 0); +G2E_D_I(g3, g1, envs->i_l+1, envs->j_l, 0, 0); +G2E_D_I(g4, g0, envs->i_l+0, envs->j_l, 0, 0); +G2E_D_I(g5, g1, envs->i_l+0, envs->j_l, 0, 0); +G2E_D_I(g6, g2, envs->i_l+0, envs->j_l, 0, 0); +G2E_D_I(g7, g3, envs->i_l+0, envs->j_l, 0, 0); +double s[27]; +for (n = 0; n < nf; n++) { +ix = idx[0+n*3]; +iy = idx[1+n*3]; +iz = idx[2+n*3]; +for (i = 0; i < 27; i++) { s[i] = 0; } +for (i = 0; i < nrys_roots; i++) { +s[0] += g7[ix+i] * g0[iy+i] * g0[iz+i]; +s[1] += g6[ix+i] * g1[iy+i] * g0[iz+i]; +s[2] += g6[ix+i] * g0[iy+i] * g1[iz+i]; +s[3] += g5[ix+i] * g2[iy+i] * g0[iz+i]; +s[4] += g4[ix+i] * g3[iy+i] * g0[iz+i]; +s[5] += g4[ix+i] * g2[iy+i] * g1[iz+i]; +s[6] += g5[ix+i] * g0[iy+i] * g2[iz+i]; +s[7] += g4[ix+i] * g1[iy+i] * g2[iz+i]; +s[8] += g4[ix+i] * g0[iy+i] * g3[iz+i]; +s[9] += g3[ix+i] * g4[iy+i] * g0[iz+i]; +s[10] += g2[ix+i] * g5[iy+i] * g0[iz+i]; +s[11] += g2[ix+i] * g4[iy+i] * g1[iz+i]; +s[12] += g1[ix+i] * g6[iy+i] * g0[iz+i]; +s[13] += g0[ix+i] * g7[iy+i] * g0[iz+i]; +s[14] += g0[ix+i] * g6[iy+i] * g1[iz+i]; +s[15] += g1[ix+i] * g4[iy+i] * g2[iz+i]; +s[16] += g0[ix+i] * g5[iy+i] * g2[iz+i]; +s[17] += g0[ix+i] * g4[iy+i] * g3[iz+i]; +s[18] += g3[ix+i] * g0[iy+i] * g4[iz+i]; +s[19] += g2[ix+i] * g1[iy+i] * g4[iz+i]; +s[20] += g2[ix+i] * g0[iy+i] * g5[iz+i]; +s[21] += g1[ix+i] * g2[iy+i] * g4[iz+i]; +s[22] += g0[ix+i] * g3[iy+i] * g4[iz+i]; +s[23] += g0[ix+i] * g2[iy+i] * g5[iz+i]; +s[24] += g1[ix+i] * g0[iy+i] * g6[iz+i]; +s[25] += g0[ix+i] * g1[iy+i] * g6[iz+i]; +s[26] += g0[ix+i] * g0[iy+i] * g7[iz+i]; +} +if (gout_empty) { +gout[n*3+0] = + s[0] + s[4] + s[8]; +gout[n*3+1] = + s[9] + s[13] + s[17]; +gout[n*3+2] = + s[18] + s[22] + s[26]; +} else { +gout[n*3+0] += + s[0] + s[4] + s[8]; +gout[n*3+1] += + s[9] + s[13] + s[17]; +gout[n*3+2] += + s[18] + s[22] + s[26]; +}}} +void int1e_ippnucp_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) { +FINT ng[] = {2, 1, 0, 0, 3, 1, 0, 3}; +CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); +} +CACHE_SIZE_T int1e_ippnucp_cart(double *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {2, 1, 0, 0, 3, 1, 0, 3}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_ippnucp; +return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 2); +} // int1e_ippnucp_cart +CACHE_SIZE_T int1e_ippnucp_sph(double *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {2, 1, 0, 0, 3, 1, 0, 3}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_ippnucp; +return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 2); +} // int1e_ippnucp_sph +CACHE_SIZE_T int1e_ippnucp_spinor(double complex *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {2, 1, 0, 0, 3, 1, 0, 3}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_ippnucp; +return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 2); +} // int1e_ippnucp_spinor +ALL_CINT1E(int1e_ippnucp) +ALL_CINT1E_FORTRAN_(int1e_ippnucp) +/* */ +void CINTgout1e_int1e_ipprinvp(double *gout, double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +FINT nf = envs->nf; +FINT nrys_roots = envs->nrys_roots; +FINT ix, iy, iz, n, i; +double *g0 = g; +double *g1 = g0 + envs->g_size * 3; +double *g2 = g1 + envs->g_size * 3; +double *g3 = g2 + envs->g_size * 3; +double *g4 = g3 + envs->g_size * 3; +double *g5 = g4 + envs->g_size * 3; +double *g6 = g5 + envs->g_size * 3; +double *g7 = g6 + envs->g_size * 3; +G2E_D_J(g1, g0, envs->i_l+2, envs->j_l+0, 0, 0); +G2E_D_I(g2, g0, envs->i_l+1, envs->j_l, 0, 0); +G2E_D_I(g3, g1, envs->i_l+1, envs->j_l, 0, 0); +G2E_D_I(g4, g0, envs->i_l+0, envs->j_l, 0, 0); +G2E_D_I(g5, g1, envs->i_l+0, envs->j_l, 0, 0); +G2E_D_I(g6, g2, envs->i_l+0, envs->j_l, 0, 0); +G2E_D_I(g7, g3, envs->i_l+0, envs->j_l, 0, 0); +double s[27]; +for (n = 0; n < nf; n++) { +ix = idx[0+n*3]; +iy = idx[1+n*3]; +iz = idx[2+n*3]; +for (i = 0; i < 27; i++) { s[i] = 0; } +for (i = 0; i < nrys_roots; i++) { +s[0] += g7[ix+i] * g0[iy+i] * g0[iz+i]; +s[1] += g6[ix+i] * g1[iy+i] * g0[iz+i]; +s[2] += g6[ix+i] * g0[iy+i] * g1[iz+i]; +s[3] += g5[ix+i] * g2[iy+i] * g0[iz+i]; +s[4] += g4[ix+i] * g3[iy+i] * g0[iz+i]; +s[5] += g4[ix+i] * g2[iy+i] * g1[iz+i]; +s[6] += g5[ix+i] * g0[iy+i] * g2[iz+i]; +s[7] += g4[ix+i] * g1[iy+i] * g2[iz+i]; +s[8] += g4[ix+i] * g0[iy+i] * g3[iz+i]; +s[9] += g3[ix+i] * g4[iy+i] * g0[iz+i]; +s[10] += g2[ix+i] * g5[iy+i] * g0[iz+i]; +s[11] += g2[ix+i] * g4[iy+i] * g1[iz+i]; +s[12] += g1[ix+i] * g6[iy+i] * g0[iz+i]; +s[13] += g0[ix+i] * g7[iy+i] * g0[iz+i]; +s[14] += g0[ix+i] * g6[iy+i] * g1[iz+i]; +s[15] += g1[ix+i] * g4[iy+i] * g2[iz+i]; +s[16] += g0[ix+i] * g5[iy+i] * g2[iz+i]; +s[17] += g0[ix+i] * g4[iy+i] * g3[iz+i]; +s[18] += g3[ix+i] * g0[iy+i] * g4[iz+i]; +s[19] += g2[ix+i] * g1[iy+i] * g4[iz+i]; +s[20] += g2[ix+i] * g0[iy+i] * g5[iz+i]; +s[21] += g1[ix+i] * g2[iy+i] * g4[iz+i]; +s[22] += g0[ix+i] * g3[iy+i] * g4[iz+i]; +s[23] += g0[ix+i] * g2[iy+i] * g5[iz+i]; +s[24] += g1[ix+i] * g0[iy+i] * g6[iz+i]; +s[25] += g0[ix+i] * g1[iy+i] * g6[iz+i]; +s[26] += g0[ix+i] * g0[iy+i] * g7[iz+i]; +} +if (gout_empty) { +gout[n*3+0] = + s[0] + s[4] + s[8]; +gout[n*3+1] = + s[9] + s[13] + s[17]; +gout[n*3+2] = + s[18] + s[22] + s[26]; +} else { +gout[n*3+0] += + s[0] + s[4] + s[8]; +gout[n*3+1] += + s[9] + s[13] + s[17]; +gout[n*3+2] += + s[18] + s[22] + s[26]; +}}} +void int1e_ipprinvp_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) { +FINT ng[] = {2, 1, 0, 0, 3, 1, 0, 3}; +CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); +} +CACHE_SIZE_T int1e_ipprinvp_cart(double *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {2, 1, 0, 0, 3, 1, 0, 3}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_ipprinvp; +return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 1); +} // int1e_ipprinvp_cart +CACHE_SIZE_T int1e_ipprinvp_sph(double *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {2, 1, 0, 0, 3, 1, 0, 3}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_ipprinvp; +return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 1); +} // int1e_ipprinvp_sph +CACHE_SIZE_T int1e_ipprinvp_spinor(double complex *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {2, 1, 0, 0, 3, 1, 0, 3}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_ipprinvp; +return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 1); +} // int1e_ipprinvp_spinor +ALL_CINT1E(int1e_ipprinvp) +ALL_CINT1E_FORTRAN_(int1e_ipprinvp) + +// grad2.c + +/* + * Copyright (C) 2013- Qiming Sun + * Description: code generated by gen-code.cl + */ +#include +#include + +/* : i,j \in electron 1; k,l \in electron 2 + * = (NABLA i j|R12 |k l) */ +void CINTgout2e_int2e_ip1(double *gout, +double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +FINT nf = envs->nf; +FINT nrys_roots = envs->nrys_roots; +FINT ix, iy, iz, i, n; +double *g0 = g; +double *g1 = g0 + envs->g_size * 3; +G2E_D_I(g1, g0, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); +double s[3]; +for (n = 0; n < nf; n++) { +ix = idx[0+n*3]; +iy = idx[1+n*3]; +iz = idx[2+n*3]; +switch (nrys_roots) { +case 1: +s[0] = + g1[ix+0]*g0[iy+0]*g0[iz+0]; +s[1] = + g0[ix+0]*g1[iy+0]*g0[iz+0]; +s[2] = + g0[ix+0]*g0[iy+0]*g1[iz+0]; +break; +case 2: +s[0] = + g1[ix+0]*g0[iy+0]*g0[iz+0]+ g1[ix+1]*g0[iy+1]*g0[iz+1]; +s[1] = + g0[ix+0]*g1[iy+0]*g0[iz+0]+ g0[ix+1]*g1[iy+1]*g0[iz+1]; +s[2] = + g0[ix+0]*g0[iy+0]*g1[iz+0]+ g0[ix+1]*g0[iy+1]*g1[iz+1]; +break; +case 3: +s[0] = + g1[ix+0]*g0[iy+0]*g0[iz+0]+ g1[ix+1]*g0[iy+1]*g0[iz+1]+ g1[ix+2]*g0[iy+2]*g0[iz+2]; +s[1] = + g0[ix+0]*g1[iy+0]*g0[iz+0]+ g0[ix+1]*g1[iy+1]*g0[iz+1]+ g0[ix+2]*g1[iy+2]*g0[iz+2]; +s[2] = + g0[ix+0]*g0[iy+0]*g1[iz+0]+ g0[ix+1]*g0[iy+1]*g1[iz+1]+ g0[ix+2]*g0[iy+2]*g1[iz+2]; +break; +case 4: +s[0] = + g1[ix+0]*g0[iy+0]*g0[iz+0]+ g1[ix+1]*g0[iy+1]*g0[iz+1]+ g1[ix+2]*g0[iy+2]*g0[iz+2]+ g1[ix+3]*g0[iy+3]*g0[iz+3]; +s[1] = + g0[ix+0]*g1[iy+0]*g0[iz+0]+ g0[ix+1]*g1[iy+1]*g0[iz+1]+ g0[ix+2]*g1[iy+2]*g0[iz+2]+ g0[ix+3]*g1[iy+3]*g0[iz+3]; +s[2] = + g0[ix+0]*g0[iy+0]*g1[iz+0]+ g0[ix+1]*g0[iy+1]*g1[iz+1]+ g0[ix+2]*g0[iy+2]*g1[iz+2]+ g0[ix+3]*g0[iy+3]*g1[iz+3]; +break; +default: +for (i = 0; i < 3; i++) { s[i] = 0; } +for (i = 0; i < nrys_roots; i++) { +s[0] += g1[ix+i] * g0[iy+i] * g0[iz+i]; +s[1] += g0[ix+i] * g1[iy+i] * g0[iz+i]; +s[2] += g0[ix+i] * g0[iy+i] * g1[iz+i]; +} break;} +if (gout_empty) { +gout[n*3+0] = + s[0]; +gout[n*3+1] = + s[1]; +gout[n*3+2] = + s[2]; +} else { +gout[n*3+0] += + s[0]; +gout[n*3+1] += + s[1]; +gout[n*3+2] += + s[2]; +}}} +void int2e_ip1_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) { +FINT ng[] = {1, 0, 0, 0, 1, 1, 1, 3}; +CINTall_2e_optimizer(opt, ng, atm, natm, bas, nbas, env); +} +CACHE_SIZE_T int2e_ip1_cart(double *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {1, 0, 0, 0, 1, 1, 1, 3}; +CINTEnvVars envs; +CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout2e_int2e_ip1; +return CINT2e_drv(out, dims, &envs, opt, cache, &c2s_cart_2e1); +} // int2e_ip1_cart +CACHE_SIZE_T int2e_ip1_sph(double *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {1, 0, 0, 0, 1, 1, 1, 3}; +CINTEnvVars envs; +CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout2e_int2e_ip1; +return CINT2e_drv(out, dims, &envs, opt, cache, &c2s_sph_2e1); +} // int2e_ip1_sph +CACHE_SIZE_T int2e_ip1_spinor(double complex *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {1, 0, 0, 0, 1, 1, 1, 3}; +CINTEnvVars envs; +CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout2e_int2e_ip1; +return CINT2e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_2e1, &c2s_sf_2e2); +} // int2e_ip1_spinor +ALL_CINT(int2e_ip1) +ALL_CINT_FORTRAN_(int2e_ip1) +/* : i,j \in electron 1; k,l \in electron 2 + * = (i j|R12 |NABLA k l) */ +void CINTgout2e_int2e_ip2(double *gout, +double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +FINT nf = envs->nf; +FINT nrys_roots = envs->nrys_roots; +FINT ix, iy, iz, i, n; +double *g0 = g; +double *g1 = g0 + envs->g_size * 3; +G2E_D_K(g1, g0, envs->i_l+0, envs->j_l+0, envs->k_l+0, envs->l_l); +double s[3]; +for (n = 0; n < nf; n++) { +ix = idx[0+n*3]; +iy = idx[1+n*3]; +iz = idx[2+n*3]; +switch (nrys_roots) { +case 1: +s[0] = + g1[ix+0]*g0[iy+0]*g0[iz+0]; +s[1] = + g0[ix+0]*g1[iy+0]*g0[iz+0]; +s[2] = + g0[ix+0]*g0[iy+0]*g1[iz+0]; +break; +case 2: +s[0] = + g1[ix+0]*g0[iy+0]*g0[iz+0]+ g1[ix+1]*g0[iy+1]*g0[iz+1]; +s[1] = + g0[ix+0]*g1[iy+0]*g0[iz+0]+ g0[ix+1]*g1[iy+1]*g0[iz+1]; +s[2] = + g0[ix+0]*g0[iy+0]*g1[iz+0]+ g0[ix+1]*g0[iy+1]*g1[iz+1]; +break; +case 3: +s[0] = + g1[ix+0]*g0[iy+0]*g0[iz+0]+ g1[ix+1]*g0[iy+1]*g0[iz+1]+ g1[ix+2]*g0[iy+2]*g0[iz+2]; +s[1] = + g0[ix+0]*g1[iy+0]*g0[iz+0]+ g0[ix+1]*g1[iy+1]*g0[iz+1]+ g0[ix+2]*g1[iy+2]*g0[iz+2]; +s[2] = + g0[ix+0]*g0[iy+0]*g1[iz+0]+ g0[ix+1]*g0[iy+1]*g1[iz+1]+ g0[ix+2]*g0[iy+2]*g1[iz+2]; +break; +case 4: +s[0] = + g1[ix+0]*g0[iy+0]*g0[iz+0]+ g1[ix+1]*g0[iy+1]*g0[iz+1]+ g1[ix+2]*g0[iy+2]*g0[iz+2]+ g1[ix+3]*g0[iy+3]*g0[iz+3]; +s[1] = + g0[ix+0]*g1[iy+0]*g0[iz+0]+ g0[ix+1]*g1[iy+1]*g0[iz+1]+ g0[ix+2]*g1[iy+2]*g0[iz+2]+ g0[ix+3]*g1[iy+3]*g0[iz+3]; +s[2] = + g0[ix+0]*g0[iy+0]*g1[iz+0]+ g0[ix+1]*g0[iy+1]*g1[iz+1]+ g0[ix+2]*g0[iy+2]*g1[iz+2]+ g0[ix+3]*g0[iy+3]*g1[iz+3]; +break; +default: +for (i = 0; i < 3; i++) { s[i] = 0; } +for (i = 0; i < nrys_roots; i++) { +s[0] += g1[ix+i] * g0[iy+i] * g0[iz+i]; +s[1] += g0[ix+i] * g1[iy+i] * g0[iz+i]; +s[2] += g0[ix+i] * g0[iy+i] * g1[iz+i]; +} break;} +if (gout_empty) { +gout[n*3+0] = + s[0]; +gout[n*3+1] = + s[1]; +gout[n*3+2] = + s[2]; +} else { +gout[n*3+0] += + s[0]; +gout[n*3+1] += + s[1]; +gout[n*3+2] += + s[2]; +}}} +void int2e_ip2_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) { +FINT ng[] = {0, 0, 1, 0, 1, 1, 1, 3}; +CINTall_2e_optimizer(opt, ng, atm, natm, bas, nbas, env); +} +CACHE_SIZE_T int2e_ip2_cart(double *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {0, 0, 1, 0, 1, 1, 1, 3}; +CINTEnvVars envs; +CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout2e_int2e_ip2; +return CINT2e_drv(out, dims, &envs, opt, cache, &c2s_cart_2e1); +} // int2e_ip2_cart +CACHE_SIZE_T int2e_ip2_sph(double *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {0, 0, 1, 0, 1, 1, 1, 3}; +CINTEnvVars envs; +CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout2e_int2e_ip2; +return CINT2e_drv(out, dims, &envs, opt, cache, &c2s_sph_2e1); +} // int2e_ip2_sph +CACHE_SIZE_T int2e_ip2_spinor(double complex *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {0, 0, 1, 0, 1, 1, 1, 3}; +CINTEnvVars envs; +CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout2e_int2e_ip2; +return CINT2e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_2e1, &c2s_sf_2e2); +} // int2e_ip2_spinor +ALL_CINT(int2e_ip2) +ALL_CINT_FORTRAN_(int2e_ip2) +/* : i,j \in electron 1; k,l \in electron 2 + * = (NABLA SIGMA DOT P i SIGMA DOT P j|R12 |k l) */ +void CINTgout2e_int2e_ipspsp1(double *gout, +double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +FINT nf = envs->nf; +FINT nrys_roots = envs->nrys_roots; +FINT ix, iy, iz, i, n; +double *g0 = g; +double *g1 = g0 + envs->g_size * 3; +double *g2 = g1 + envs->g_size * 3; +double *g3 = g2 + envs->g_size * 3; +double *g4 = g3 + envs->g_size * 3; +double *g5 = g4 + envs->g_size * 3; +double *g6 = g5 + envs->g_size * 3; +double *g7 = g6 + envs->g_size * 3; +G2E_D_J(g1, g0, envs->i_l+2, envs->j_l+0, envs->k_l, envs->l_l); +G2E_D_I(g2, g0, envs->i_l+1, envs->j_l, envs->k_l, envs->l_l); +G2E_D_I(g3, g1, envs->i_l+1, envs->j_l, envs->k_l, envs->l_l); +G2E_D_I(g4, g0, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); +G2E_D_I(g5, g1, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); +G2E_D_I(g6, g2, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); +G2E_D_I(g7, g3, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); +double s[27]; +for (n = 0; n < nf; n++) { +ix = idx[0+n*3]; +iy = idx[1+n*3]; +iz = idx[2+n*3]; +for (i = 0; i < 27; i++) { s[i] = 0; } +for (i = 0; i < nrys_roots; i++) { +s[0] += g7[ix+i] * g0[iy+i] * g0[iz+i]; +s[1] += g6[ix+i] * g1[iy+i] * g0[iz+i]; +s[2] += g6[ix+i] * g0[iy+i] * g1[iz+i]; +s[3] += g5[ix+i] * g2[iy+i] * g0[iz+i]; +s[4] += g4[ix+i] * g3[iy+i] * g0[iz+i]; +s[5] += g4[ix+i] * g2[iy+i] * g1[iz+i]; +s[6] += g5[ix+i] * g0[iy+i] * g2[iz+i]; +s[7] += g4[ix+i] * g1[iy+i] * g2[iz+i]; +s[8] += g4[ix+i] * g0[iy+i] * g3[iz+i]; +s[9] += g3[ix+i] * g4[iy+i] * g0[iz+i]; +s[10] += g2[ix+i] * g5[iy+i] * g0[iz+i]; +s[11] += g2[ix+i] * g4[iy+i] * g1[iz+i]; +s[12] += g1[ix+i] * g6[iy+i] * g0[iz+i]; +s[13] += g0[ix+i] * g7[iy+i] * g0[iz+i]; +s[14] += g0[ix+i] * g6[iy+i] * g1[iz+i]; +s[15] += g1[ix+i] * g4[iy+i] * g2[iz+i]; +s[16] += g0[ix+i] * g5[iy+i] * g2[iz+i]; +s[17] += g0[ix+i] * g4[iy+i] * g3[iz+i]; +s[18] += g3[ix+i] * g0[iy+i] * g4[iz+i]; +s[19] += g2[ix+i] * g1[iy+i] * g4[iz+i]; +s[20] += g2[ix+i] * g0[iy+i] * g5[iz+i]; +s[21] += g1[ix+i] * g2[iy+i] * g4[iz+i]; +s[22] += g0[ix+i] * g3[iy+i] * g4[iz+i]; +s[23] += g0[ix+i] * g2[iy+i] * g5[iz+i]; +s[24] += g1[ix+i] * g0[iy+i] * g6[iz+i]; +s[25] += g0[ix+i] * g1[iy+i] * g6[iz+i]; +s[26] += g0[ix+i] * g0[iy+i] * g7[iz+i]; +} +if (gout_empty) { +gout[n*12+0] = + s[11] - s[19]; +gout[n*12+1] = + s[18] - s[2]; +gout[n*12+2] = + s[1] - s[9]; +gout[n*12+3] = + s[0] + s[10] + s[20]; +gout[n*12+4] = + s[14] - s[22]; +gout[n*12+5] = + s[21] - s[5]; +gout[n*12+6] = + s[4] - s[12]; +gout[n*12+7] = + s[3] + s[13] + s[23]; +gout[n*12+8] = + s[17] - s[25]; +gout[n*12+9] = + s[24] - s[8]; +gout[n*12+10] = + s[7] - s[15]; +gout[n*12+11] = + s[6] + s[16] + s[26]; +} else { +gout[n*12+0] += + s[11] - s[19]; +gout[n*12+1] += + s[18] - s[2]; +gout[n*12+2] += + s[1] - s[9]; +gout[n*12+3] += + s[0] + s[10] + s[20]; +gout[n*12+4] += + s[14] - s[22]; +gout[n*12+5] += + s[21] - s[5]; +gout[n*12+6] += + s[4] - s[12]; +gout[n*12+7] += + s[3] + s[13] + s[23]; +gout[n*12+8] += + s[17] - s[25]; +gout[n*12+9] += + s[24] - s[8]; +gout[n*12+10] += + s[7] - s[15]; +gout[n*12+11] += + s[6] + s[16] + s[26]; +}}} +void int2e_ipspsp1_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) { +FINT ng[] = {2, 1, 0, 0, 3, 4, 1, 3}; +CINTall_2e_optimizer(opt, ng, atm, natm, bas, nbas, env); +} +CACHE_SIZE_T int2e_ipspsp1_cart(double *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {2, 1, 0, 0, 3, 4, 1, 3}; +CINTEnvVars envs; +CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout2e_int2e_ipspsp1; +return CINT2e_drv(out, dims, &envs, opt, cache, &c2s_cart_2e1); +} // int2e_ipspsp1_cart +CACHE_SIZE_T int2e_ipspsp1_sph(double *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {2, 1, 0, 0, 3, 4, 1, 3}; +CINTEnvVars envs; +CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout2e_int2e_ipspsp1; +return CINT2e_drv(out, dims, &envs, opt, cache, &c2s_sph_2e1); +} // int2e_ipspsp1_sph +CACHE_SIZE_T int2e_ipspsp1_spinor(double complex *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {2, 1, 0, 0, 3, 4, 1, 3}; +CINTEnvVars envs; +CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout2e_int2e_ipspsp1; +return CINT2e_spinor_drv(out, dims, &envs, opt, cache, &c2s_si_2e1, &c2s_sf_2e2); +} // int2e_ipspsp1_spinor +ALL_CINT(int2e_ipspsp1) +ALL_CINT_FORTRAN_(int2e_ipspsp1) +/* : i,j \in electron 1; k,l \in electron 2 + * = (NABLA i j|R12 |SIGMA DOT P k SIGMA DOT P l) */ +void CINTgout2e_int2e_ip1spsp2(double *gout, +double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +FINT nf = envs->nf; +FINT nrys_roots = envs->nrys_roots; +FINT ix, iy, iz, i, n; +double *g0 = g; +double *g1 = g0 + envs->g_size * 3; +double *g2 = g1 + envs->g_size * 3; +double *g3 = g2 + envs->g_size * 3; +double *g4 = g3 + envs->g_size * 3; +double *g5 = g4 + envs->g_size * 3; +double *g6 = g5 + envs->g_size * 3; +double *g7 = g6 + envs->g_size * 3; +G2E_D_L(g1, g0, envs->i_l+1, envs->j_l+0, envs->k_l+1, envs->l_l+0); +G2E_D_K(g2, g0, envs->i_l+1, envs->j_l+0, envs->k_l+0, envs->l_l); +G2E_D_K(g3, g1, envs->i_l+1, envs->j_l+0, envs->k_l+0, envs->l_l); +G2E_D_I(g4, g0, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); +G2E_D_I(g5, g1, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); +G2E_D_I(g6, g2, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); +G2E_D_I(g7, g3, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); +double s[27]; +for (n = 0; n < nf; n++) { +ix = idx[0+n*3]; +iy = idx[1+n*3]; +iz = idx[2+n*3]; +for (i = 0; i < 27; i++) { s[i] = 0; } +for (i = 0; i < nrys_roots; i++) { +s[0] += g7[ix+i] * g0[iy+i] * g0[iz+i]; +s[1] += g6[ix+i] * g1[iy+i] * g0[iz+i]; +s[2] += g6[ix+i] * g0[iy+i] * g1[iz+i]; +s[3] += g5[ix+i] * g2[iy+i] * g0[iz+i]; +s[4] += g4[ix+i] * g3[iy+i] * g0[iz+i]; +s[5] += g4[ix+i] * g2[iy+i] * g1[iz+i]; +s[6] += g5[ix+i] * g0[iy+i] * g2[iz+i]; +s[7] += g4[ix+i] * g1[iy+i] * g2[iz+i]; +s[8] += g4[ix+i] * g0[iy+i] * g3[iz+i]; +s[9] += g3[ix+i] * g4[iy+i] * g0[iz+i]; +s[10] += g2[ix+i] * g5[iy+i] * g0[iz+i]; +s[11] += g2[ix+i] * g4[iy+i] * g1[iz+i]; +s[12] += g1[ix+i] * g6[iy+i] * g0[iz+i]; +s[13] += g0[ix+i] * g7[iy+i] * g0[iz+i]; +s[14] += g0[ix+i] * g6[iy+i] * g1[iz+i]; +s[15] += g1[ix+i] * g4[iy+i] * g2[iz+i]; +s[16] += g0[ix+i] * g5[iy+i] * g2[iz+i]; +s[17] += g0[ix+i] * g4[iy+i] * g3[iz+i]; +s[18] += g3[ix+i] * g0[iy+i] * g4[iz+i]; +s[19] += g2[ix+i] * g1[iy+i] * g4[iz+i]; +s[20] += g2[ix+i] * g0[iy+i] * g5[iz+i]; +s[21] += g1[ix+i] * g2[iy+i] * g4[iz+i]; +s[22] += g0[ix+i] * g3[iy+i] * g4[iz+i]; +s[23] += g0[ix+i] * g2[iy+i] * g5[iz+i]; +s[24] += g1[ix+i] * g0[iy+i] * g6[iz+i]; +s[25] += g0[ix+i] * g1[iy+i] * g6[iz+i]; +s[26] += g0[ix+i] * g0[iy+i] * g7[iz+i]; +} +if (gout_empty) { +gout[n*12+0] = + s[5] - s[7]; +gout[n*12+1] = + s[6] - s[2]; +gout[n*12+2] = + s[1] - s[3]; +gout[n*12+3] = + s[0] + s[4] + s[8]; +gout[n*12+4] = + s[14] - s[16]; +gout[n*12+5] = + s[15] - s[11]; +gout[n*12+6] = + s[10] - s[12]; +gout[n*12+7] = + s[9] + s[13] + s[17]; +gout[n*12+8] = + s[23] - s[25]; +gout[n*12+9] = + s[24] - s[20]; +gout[n*12+10] = + s[19] - s[21]; +gout[n*12+11] = + s[18] + s[22] + s[26]; +} else { +gout[n*12+0] += + s[5] - s[7]; +gout[n*12+1] += + s[6] - s[2]; +gout[n*12+2] += + s[1] - s[3]; +gout[n*12+3] += + s[0] + s[4] + s[8]; +gout[n*12+4] += + s[14] - s[16]; +gout[n*12+5] += + s[15] - s[11]; +gout[n*12+6] += + s[10] - s[12]; +gout[n*12+7] += + s[9] + s[13] + s[17]; +gout[n*12+8] += + s[23] - s[25]; +gout[n*12+9] += + s[24] - s[20]; +gout[n*12+10] += + s[19] - s[21]; +gout[n*12+11] += + s[18] + s[22] + s[26]; +}}} +void int2e_ip1spsp2_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) { +FINT ng[] = {1, 0, 1, 1, 3, 1, 4, 3}; +CINTall_2e_optimizer(opt, ng, atm, natm, bas, nbas, env); +} +CACHE_SIZE_T int2e_ip1spsp2_cart(double *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {1, 0, 1, 1, 3, 1, 4, 3}; +CINTEnvVars envs; +CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout2e_int2e_ip1spsp2; +return CINT2e_drv(out, dims, &envs, opt, cache, &c2s_cart_2e1); +} // int2e_ip1spsp2_cart +CACHE_SIZE_T int2e_ip1spsp2_sph(double *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {1, 0, 1, 1, 3, 1, 4, 3}; +CINTEnvVars envs; +CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout2e_int2e_ip1spsp2; +return CINT2e_drv(out, dims, &envs, opt, cache, &c2s_sph_2e1); +} // int2e_ip1spsp2_sph +CACHE_SIZE_T int2e_ip1spsp2_spinor(double complex *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {1, 0, 1, 1, 3, 1, 4, 3}; +CINTEnvVars envs; +CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout2e_int2e_ip1spsp2; +return CINT2e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_2e1, &c2s_si_2e2); +} // int2e_ip1spsp2_spinor +ALL_CINT(int2e_ip1spsp2) +ALL_CINT_FORTRAN_(int2e_ip1spsp2) +/* : i,j \in electron 1; k,l \in electron 2 + * = (NABLA SIGMA DOT P i SIGMA DOT P j|R12 |SIGMA DOT P k SIGMA DOT P l) */ +void CINTgout2e_int2e_ipspsp1spsp2(double *gout, +double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +FINT nf = envs->nf; +FINT nrys_roots = envs->nrys_roots; +FINT ix, iy, iz, i, n; +double *g0 = g; +double *g1 = g0 + envs->g_size * 3; +double *g2 = g1 + envs->g_size * 3; +double *g3 = g2 + envs->g_size * 3; +double *g4 = g3 + envs->g_size * 3; +double *g5 = g4 + envs->g_size * 3; +double *g6 = g5 + envs->g_size * 3; +double *g7 = g6 + envs->g_size * 3; +double *g8 = g7 + envs->g_size * 3; +double *g9 = g8 + envs->g_size * 3; +double *g10 = g9 + envs->g_size * 3; +double *g11 = g10 + envs->g_size * 3; +double *g12 = g11 + envs->g_size * 3; +double *g13 = g12 + envs->g_size * 3; +double *g14 = g13 + envs->g_size * 3; +double *g15 = g14 + envs->g_size * 3; +double *g16 = g15 + envs->g_size * 3; +double *g17 = g16 + envs->g_size * 3; +double *g18 = g17 + envs->g_size * 3; +double *g19 = g18 + envs->g_size * 3; +double *g20 = g19 + envs->g_size * 3; +double *g21 = g20 + envs->g_size * 3; +double *g22 = g21 + envs->g_size * 3; +double *g23 = g22 + envs->g_size * 3; +double *g24 = g23 + envs->g_size * 3; +double *g25 = g24 + envs->g_size * 3; +double *g26 = g25 + envs->g_size * 3; +double *g27 = g26 + envs->g_size * 3; +double *g28 = g27 + envs->g_size * 3; +double *g29 = g28 + envs->g_size * 3; +double *g30 = g29 + envs->g_size * 3; +double *g31 = g30 + envs->g_size * 3; +G2E_D_L(g1, g0, envs->i_l+2, envs->j_l+1, envs->k_l+1, envs->l_l+0); +G2E_D_K(g2, g0, envs->i_l+2, envs->j_l+1, envs->k_l+0, envs->l_l); +G2E_D_K(g3, g1, envs->i_l+2, envs->j_l+1, envs->k_l+0, envs->l_l); +G2E_D_J(g4, g0, envs->i_l+2, envs->j_l+0, envs->k_l, envs->l_l); +G2E_D_J(g5, g1, envs->i_l+2, envs->j_l+0, envs->k_l, envs->l_l); +G2E_D_J(g6, g2, envs->i_l+2, envs->j_l+0, envs->k_l, envs->l_l); +G2E_D_J(g7, g3, envs->i_l+2, envs->j_l+0, envs->k_l, envs->l_l); +G2E_D_I(g8, g0, envs->i_l+1, envs->j_l, envs->k_l, envs->l_l); +G2E_D_I(g9, g1, envs->i_l+1, envs->j_l, envs->k_l, envs->l_l); +G2E_D_I(g10, g2, envs->i_l+1, envs->j_l, envs->k_l, envs->l_l); +G2E_D_I(g11, g3, envs->i_l+1, envs->j_l, envs->k_l, envs->l_l); +G2E_D_I(g12, g4, envs->i_l+1, envs->j_l, envs->k_l, envs->l_l); +G2E_D_I(g13, g5, envs->i_l+1, envs->j_l, envs->k_l, envs->l_l); +G2E_D_I(g14, g6, envs->i_l+1, envs->j_l, envs->k_l, envs->l_l); +G2E_D_I(g15, g7, envs->i_l+1, envs->j_l, envs->k_l, envs->l_l); +G2E_D_I(g16, g0, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); +G2E_D_I(g17, g1, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); +G2E_D_I(g18, g2, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); +G2E_D_I(g19, g3, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); +G2E_D_I(g20, g4, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); +G2E_D_I(g21, g5, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); +G2E_D_I(g22, g6, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); +G2E_D_I(g23, g7, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); +G2E_D_I(g24, g8, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); +G2E_D_I(g25, g9, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); +G2E_D_I(g26, g10, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); +G2E_D_I(g27, g11, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); +G2E_D_I(g28, g12, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); +G2E_D_I(g29, g13, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); +G2E_D_I(g30, g14, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); +G2E_D_I(g31, g15, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); +double s[243]; +for (n = 0; n < nf; n++) { +ix = idx[0+n*3]; +iy = idx[1+n*3]; +iz = idx[2+n*3]; +for (i = 0; i < 243; i++) { s[i] = 0; } +for (i = 0; i < nrys_roots; i++) { +s[0] += g31[ix+i] * g0[iy+i] * g0[iz+i]; +s[1] += g30[ix+i] * g1[iy+i] * g0[iz+i]; +s[2] += g30[ix+i] * g0[iy+i] * g1[iz+i]; +s[3] += g29[ix+i] * g2[iy+i] * g0[iz+i]; +s[4] += g28[ix+i] * g3[iy+i] * g0[iz+i]; +s[5] += g28[ix+i] * g2[iy+i] * g1[iz+i]; +s[6] += g29[ix+i] * g0[iy+i] * g2[iz+i]; +s[7] += g28[ix+i] * g1[iy+i] * g2[iz+i]; +s[8] += g28[ix+i] * g0[iy+i] * g3[iz+i]; +s[9] += g27[ix+i] * g4[iy+i] * g0[iz+i]; +s[10] += g26[ix+i] * g5[iy+i] * g0[iz+i]; +s[11] += g26[ix+i] * g4[iy+i] * g1[iz+i]; +s[12] += g25[ix+i] * g6[iy+i] * g0[iz+i]; +s[13] += g24[ix+i] * g7[iy+i] * g0[iz+i]; +s[14] += g24[ix+i] * g6[iy+i] * g1[iz+i]; +s[15] += g25[ix+i] * g4[iy+i] * g2[iz+i]; +s[16] += g24[ix+i] * g5[iy+i] * g2[iz+i]; +s[17] += g24[ix+i] * g4[iy+i] * g3[iz+i]; +s[18] += g27[ix+i] * g0[iy+i] * g4[iz+i]; +s[19] += g26[ix+i] * g1[iy+i] * g4[iz+i]; +s[20] += g26[ix+i] * g0[iy+i] * g5[iz+i]; +s[21] += g25[ix+i] * g2[iy+i] * g4[iz+i]; +s[22] += g24[ix+i] * g3[iy+i] * g4[iz+i]; +s[23] += g24[ix+i] * g2[iy+i] * g5[iz+i]; +s[24] += g25[ix+i] * g0[iy+i] * g6[iz+i]; +s[25] += g24[ix+i] * g1[iy+i] * g6[iz+i]; +s[26] += g24[ix+i] * g0[iy+i] * g7[iz+i]; +s[27] += g23[ix+i] * g8[iy+i] * g0[iz+i]; +s[28] += g22[ix+i] * g9[iy+i] * g0[iz+i]; +s[29] += g22[ix+i] * g8[iy+i] * g1[iz+i]; +s[30] += g21[ix+i] * g10[iy+i] * g0[iz+i]; +s[31] += g20[ix+i] * g11[iy+i] * g0[iz+i]; +s[32] += g20[ix+i] * g10[iy+i] * g1[iz+i]; +s[33] += g21[ix+i] * g8[iy+i] * g2[iz+i]; +s[34] += g20[ix+i] * g9[iy+i] * g2[iz+i]; +s[35] += g20[ix+i] * g8[iy+i] * g3[iz+i]; +s[36] += g19[ix+i] * g12[iy+i] * g0[iz+i]; +s[37] += g18[ix+i] * g13[iy+i] * g0[iz+i]; +s[38] += g18[ix+i] * g12[iy+i] * g1[iz+i]; +s[39] += g17[ix+i] * g14[iy+i] * g0[iz+i]; +s[40] += g16[ix+i] * g15[iy+i] * g0[iz+i]; +s[41] += g16[ix+i] * g14[iy+i] * g1[iz+i]; +s[42] += g17[ix+i] * g12[iy+i] * g2[iz+i]; +s[43] += g16[ix+i] * g13[iy+i] * g2[iz+i]; +s[44] += g16[ix+i] * g12[iy+i] * g3[iz+i]; +s[45] += g19[ix+i] * g8[iy+i] * g4[iz+i]; +s[46] += g18[ix+i] * g9[iy+i] * g4[iz+i]; +s[47] += g18[ix+i] * g8[iy+i] * g5[iz+i]; +s[48] += g17[ix+i] * g10[iy+i] * g4[iz+i]; +s[49] += g16[ix+i] * g11[iy+i] * g4[iz+i]; +s[50] += g16[ix+i] * g10[iy+i] * g5[iz+i]; +s[51] += g17[ix+i] * g8[iy+i] * g6[iz+i]; +s[52] += g16[ix+i] * g9[iy+i] * g6[iz+i]; +s[53] += g16[ix+i] * g8[iy+i] * g7[iz+i]; +s[54] += g23[ix+i] * g0[iy+i] * g8[iz+i]; +s[55] += g22[ix+i] * g1[iy+i] * g8[iz+i]; +s[56] += g22[ix+i] * g0[iy+i] * g9[iz+i]; +s[57] += g21[ix+i] * g2[iy+i] * g8[iz+i]; +s[58] += g20[ix+i] * g3[iy+i] * g8[iz+i]; +s[59] += g20[ix+i] * g2[iy+i] * g9[iz+i]; +s[60] += g21[ix+i] * g0[iy+i] * g10[iz+i]; +s[61] += g20[ix+i] * g1[iy+i] * g10[iz+i]; +s[62] += g20[ix+i] * g0[iy+i] * g11[iz+i]; +s[63] += g19[ix+i] * g4[iy+i] * g8[iz+i]; +s[64] += g18[ix+i] * g5[iy+i] * g8[iz+i]; +s[65] += g18[ix+i] * g4[iy+i] * g9[iz+i]; +s[66] += g17[ix+i] * g6[iy+i] * g8[iz+i]; +s[67] += g16[ix+i] * g7[iy+i] * g8[iz+i]; +s[68] += g16[ix+i] * g6[iy+i] * g9[iz+i]; +s[69] += g17[ix+i] * g4[iy+i] * g10[iz+i]; +s[70] += g16[ix+i] * g5[iy+i] * g10[iz+i]; +s[71] += g16[ix+i] * g4[iy+i] * g11[iz+i]; +s[72] += g19[ix+i] * g0[iy+i] * g12[iz+i]; +s[73] += g18[ix+i] * g1[iy+i] * g12[iz+i]; +s[74] += g18[ix+i] * g0[iy+i] * g13[iz+i]; +s[75] += g17[ix+i] * g2[iy+i] * g12[iz+i]; +s[76] += g16[ix+i] * g3[iy+i] * g12[iz+i]; +s[77] += g16[ix+i] * g2[iy+i] * g13[iz+i]; +s[78] += g17[ix+i] * g0[iy+i] * g14[iz+i]; +s[79] += g16[ix+i] * g1[iy+i] * g14[iz+i]; +s[80] += g16[ix+i] * g0[iy+i] * g15[iz+i]; +s[81] += g15[ix+i] * g16[iy+i] * g0[iz+i]; +s[82] += g14[ix+i] * g17[iy+i] * g0[iz+i]; +s[83] += g14[ix+i] * g16[iy+i] * g1[iz+i]; +s[84] += g13[ix+i] * g18[iy+i] * g0[iz+i]; +s[85] += g12[ix+i] * g19[iy+i] * g0[iz+i]; +s[86] += g12[ix+i] * g18[iy+i] * g1[iz+i]; +s[87] += g13[ix+i] * g16[iy+i] * g2[iz+i]; +s[88] += g12[ix+i] * g17[iy+i] * g2[iz+i]; +s[89] += g12[ix+i] * g16[iy+i] * g3[iz+i]; +s[90] += g11[ix+i] * g20[iy+i] * g0[iz+i]; +s[91] += g10[ix+i] * g21[iy+i] * g0[iz+i]; +s[92] += g10[ix+i] * g20[iy+i] * g1[iz+i]; +s[93] += g9[ix+i] * g22[iy+i] * g0[iz+i]; +s[94] += g8[ix+i] * g23[iy+i] * g0[iz+i]; +s[95] += g8[ix+i] * g22[iy+i] * g1[iz+i]; +s[96] += g9[ix+i] * g20[iy+i] * g2[iz+i]; +s[97] += g8[ix+i] * g21[iy+i] * g2[iz+i]; +s[98] += g8[ix+i] * g20[iy+i] * g3[iz+i]; +s[99] += g11[ix+i] * g16[iy+i] * g4[iz+i]; +s[100] += g10[ix+i] * g17[iy+i] * g4[iz+i]; +s[101] += g10[ix+i] * g16[iy+i] * g5[iz+i]; +s[102] += g9[ix+i] * g18[iy+i] * g4[iz+i]; +s[103] += g8[ix+i] * g19[iy+i] * g4[iz+i]; +s[104] += g8[ix+i] * g18[iy+i] * g5[iz+i]; +s[105] += g9[ix+i] * g16[iy+i] * g6[iz+i]; +s[106] += g8[ix+i] * g17[iy+i] * g6[iz+i]; +s[107] += g8[ix+i] * g16[iy+i] * g7[iz+i]; +s[108] += g7[ix+i] * g24[iy+i] * g0[iz+i]; +s[109] += g6[ix+i] * g25[iy+i] * g0[iz+i]; +s[110] += g6[ix+i] * g24[iy+i] * g1[iz+i]; +s[111] += g5[ix+i] * g26[iy+i] * g0[iz+i]; +s[112] += g4[ix+i] * g27[iy+i] * g0[iz+i]; +s[113] += g4[ix+i] * g26[iy+i] * g1[iz+i]; +s[114] += g5[ix+i] * g24[iy+i] * g2[iz+i]; +s[115] += g4[ix+i] * g25[iy+i] * g2[iz+i]; +s[116] += g4[ix+i] * g24[iy+i] * g3[iz+i]; +s[117] += g3[ix+i] * g28[iy+i] * g0[iz+i]; +s[118] += g2[ix+i] * g29[iy+i] * g0[iz+i]; +s[119] += g2[ix+i] * g28[iy+i] * g1[iz+i]; +s[120] += g1[ix+i] * g30[iy+i] * g0[iz+i]; +s[121] += g0[ix+i] * g31[iy+i] * g0[iz+i]; +s[122] += g0[ix+i] * g30[iy+i] * g1[iz+i]; +s[123] += g1[ix+i] * g28[iy+i] * g2[iz+i]; +s[124] += g0[ix+i] * g29[iy+i] * g2[iz+i]; +s[125] += g0[ix+i] * g28[iy+i] * g3[iz+i]; +s[126] += g3[ix+i] * g24[iy+i] * g4[iz+i]; +s[127] += g2[ix+i] * g25[iy+i] * g4[iz+i]; +s[128] += g2[ix+i] * g24[iy+i] * g5[iz+i]; +s[129] += g1[ix+i] * g26[iy+i] * g4[iz+i]; +s[130] += g0[ix+i] * g27[iy+i] * g4[iz+i]; +s[131] += g0[ix+i] * g26[iy+i] * g5[iz+i]; +s[132] += g1[ix+i] * g24[iy+i] * g6[iz+i]; +s[133] += g0[ix+i] * g25[iy+i] * g6[iz+i]; +s[134] += g0[ix+i] * g24[iy+i] * g7[iz+i]; +s[135] += g7[ix+i] * g16[iy+i] * g8[iz+i]; +s[136] += g6[ix+i] * g17[iy+i] * g8[iz+i]; +s[137] += g6[ix+i] * g16[iy+i] * g9[iz+i]; +s[138] += g5[ix+i] * g18[iy+i] * g8[iz+i]; +s[139] += g4[ix+i] * g19[iy+i] * g8[iz+i]; +s[140] += g4[ix+i] * g18[iy+i] * g9[iz+i]; +s[141] += g5[ix+i] * g16[iy+i] * g10[iz+i]; +s[142] += g4[ix+i] * g17[iy+i] * g10[iz+i]; +s[143] += g4[ix+i] * g16[iy+i] * g11[iz+i]; +s[144] += g3[ix+i] * g20[iy+i] * g8[iz+i]; +s[145] += g2[ix+i] * g21[iy+i] * g8[iz+i]; +s[146] += g2[ix+i] * g20[iy+i] * g9[iz+i]; +s[147] += g1[ix+i] * g22[iy+i] * g8[iz+i]; +s[148] += g0[ix+i] * g23[iy+i] * g8[iz+i]; +s[149] += g0[ix+i] * g22[iy+i] * g9[iz+i]; +s[150] += g1[ix+i] * g20[iy+i] * g10[iz+i]; +s[151] += g0[ix+i] * g21[iy+i] * g10[iz+i]; +s[152] += g0[ix+i] * g20[iy+i] * g11[iz+i]; +s[153] += g3[ix+i] * g16[iy+i] * g12[iz+i]; +s[154] += g2[ix+i] * g17[iy+i] * g12[iz+i]; +s[155] += g2[ix+i] * g16[iy+i] * g13[iz+i]; +s[156] += g1[ix+i] * g18[iy+i] * g12[iz+i]; +s[157] += g0[ix+i] * g19[iy+i] * g12[iz+i]; +s[158] += g0[ix+i] * g18[iy+i] * g13[iz+i]; +s[159] += g1[ix+i] * g16[iy+i] * g14[iz+i]; +s[160] += g0[ix+i] * g17[iy+i] * g14[iz+i]; +s[161] += g0[ix+i] * g16[iy+i] * g15[iz+i]; +s[162] += g15[ix+i] * g0[iy+i] * g16[iz+i]; +s[163] += g14[ix+i] * g1[iy+i] * g16[iz+i]; +s[164] += g14[ix+i] * g0[iy+i] * g17[iz+i]; +s[165] += g13[ix+i] * g2[iy+i] * g16[iz+i]; +s[166] += g12[ix+i] * g3[iy+i] * g16[iz+i]; +s[167] += g12[ix+i] * g2[iy+i] * g17[iz+i]; +s[168] += g13[ix+i] * g0[iy+i] * g18[iz+i]; +s[169] += g12[ix+i] * g1[iy+i] * g18[iz+i]; +s[170] += g12[ix+i] * g0[iy+i] * g19[iz+i]; +s[171] += g11[ix+i] * g4[iy+i] * g16[iz+i]; +s[172] += g10[ix+i] * g5[iy+i] * g16[iz+i]; +s[173] += g10[ix+i] * g4[iy+i] * g17[iz+i]; +s[174] += g9[ix+i] * g6[iy+i] * g16[iz+i]; +s[175] += g8[ix+i] * g7[iy+i] * g16[iz+i]; +s[176] += g8[ix+i] * g6[iy+i] * g17[iz+i]; +s[177] += g9[ix+i] * g4[iy+i] * g18[iz+i]; +s[178] += g8[ix+i] * g5[iy+i] * g18[iz+i]; +s[179] += g8[ix+i] * g4[iy+i] * g19[iz+i]; +s[180] += g11[ix+i] * g0[iy+i] * g20[iz+i]; +s[181] += g10[ix+i] * g1[iy+i] * g20[iz+i]; +s[182] += g10[ix+i] * g0[iy+i] * g21[iz+i]; +s[183] += g9[ix+i] * g2[iy+i] * g20[iz+i]; +s[184] += g8[ix+i] * g3[iy+i] * g20[iz+i]; +s[185] += g8[ix+i] * g2[iy+i] * g21[iz+i]; +s[186] += g9[ix+i] * g0[iy+i] * g22[iz+i]; +s[187] += g8[ix+i] * g1[iy+i] * g22[iz+i]; +s[188] += g8[ix+i] * g0[iy+i] * g23[iz+i]; +s[189] += g7[ix+i] * g8[iy+i] * g16[iz+i]; +s[190] += g6[ix+i] * g9[iy+i] * g16[iz+i]; +s[191] += g6[ix+i] * g8[iy+i] * g17[iz+i]; +s[192] += g5[ix+i] * g10[iy+i] * g16[iz+i]; +s[193] += g4[ix+i] * g11[iy+i] * g16[iz+i]; +s[194] += g4[ix+i] * g10[iy+i] * g17[iz+i]; +s[195] += g5[ix+i] * g8[iy+i] * g18[iz+i]; +s[196] += g4[ix+i] * g9[iy+i] * g18[iz+i]; +s[197] += g4[ix+i] * g8[iy+i] * g19[iz+i]; +s[198] += g3[ix+i] * g12[iy+i] * g16[iz+i]; +s[199] += g2[ix+i] * g13[iy+i] * g16[iz+i]; +s[200] += g2[ix+i] * g12[iy+i] * g17[iz+i]; +s[201] += g1[ix+i] * g14[iy+i] * g16[iz+i]; +s[202] += g0[ix+i] * g15[iy+i] * g16[iz+i]; +s[203] += g0[ix+i] * g14[iy+i] * g17[iz+i]; +s[204] += g1[ix+i] * g12[iy+i] * g18[iz+i]; +s[205] += g0[ix+i] * g13[iy+i] * g18[iz+i]; +s[206] += g0[ix+i] * g12[iy+i] * g19[iz+i]; +s[207] += g3[ix+i] * g8[iy+i] * g20[iz+i]; +s[208] += g2[ix+i] * g9[iy+i] * g20[iz+i]; +s[209] += g2[ix+i] * g8[iy+i] * g21[iz+i]; +s[210] += g1[ix+i] * g10[iy+i] * g20[iz+i]; +s[211] += g0[ix+i] * g11[iy+i] * g20[iz+i]; +s[212] += g0[ix+i] * g10[iy+i] * g21[iz+i]; +s[213] += g1[ix+i] * g8[iy+i] * g22[iz+i]; +s[214] += g0[ix+i] * g9[iy+i] * g22[iz+i]; +s[215] += g0[ix+i] * g8[iy+i] * g23[iz+i]; +s[216] += g7[ix+i] * g0[iy+i] * g24[iz+i]; +s[217] += g6[ix+i] * g1[iy+i] * g24[iz+i]; +s[218] += g6[ix+i] * g0[iy+i] * g25[iz+i]; +s[219] += g5[ix+i] * g2[iy+i] * g24[iz+i]; +s[220] += g4[ix+i] * g3[iy+i] * g24[iz+i]; +s[221] += g4[ix+i] * g2[iy+i] * g25[iz+i]; +s[222] += g5[ix+i] * g0[iy+i] * g26[iz+i]; +s[223] += g4[ix+i] * g1[iy+i] * g26[iz+i]; +s[224] += g4[ix+i] * g0[iy+i] * g27[iz+i]; +s[225] += g3[ix+i] * g4[iy+i] * g24[iz+i]; +s[226] += g2[ix+i] * g5[iy+i] * g24[iz+i]; +s[227] += g2[ix+i] * g4[iy+i] * g25[iz+i]; +s[228] += g1[ix+i] * g6[iy+i] * g24[iz+i]; +s[229] += g0[ix+i] * g7[iy+i] * g24[iz+i]; +s[230] += g0[ix+i] * g6[iy+i] * g25[iz+i]; +s[231] += g1[ix+i] * g4[iy+i] * g26[iz+i]; +s[232] += g0[ix+i] * g5[iy+i] * g26[iz+i]; +s[233] += g0[ix+i] * g4[iy+i] * g27[iz+i]; +s[234] += g3[ix+i] * g0[iy+i] * g28[iz+i]; +s[235] += g2[ix+i] * g1[iy+i] * g28[iz+i]; +s[236] += g2[ix+i] * g0[iy+i] * g29[iz+i]; +s[237] += g1[ix+i] * g2[iy+i] * g28[iz+i]; +s[238] += g0[ix+i] * g3[iy+i] * g28[iz+i]; +s[239] += g0[ix+i] * g2[iy+i] * g29[iz+i]; +s[240] += g1[ix+i] * g0[iy+i] * g30[iz+i]; +s[241] += g0[ix+i] * g1[iy+i] * g30[iz+i]; +s[242] += g0[ix+i] * g0[iy+i] * g31[iz+i]; +} +if (gout_empty) { +gout[n*48+0] = + s[104] - s[176] - s[106] + s[178]; +gout[n*48+1] = + s[167] - s[23] - s[169] + s[25]; +gout[n*48+2] = + s[14] - s[86] - s[16] + s[88]; +gout[n*48+3] = + s[5] + s[95] + s[185] - s[7] - s[97] - s[187]; +gout[n*48+4] = + s[105] - s[177] - s[101] + s[173]; +gout[n*48+5] = + s[168] - s[24] - s[164] + s[20]; +gout[n*48+6] = + s[15] - s[87] - s[11] + s[83]; +gout[n*48+7] = + s[6] + s[96] + s[186] - s[2] - s[92] - s[182]; +gout[n*48+8] = + s[100] - s[172] - s[102] + s[174]; +gout[n*48+9] = + s[163] - s[19] - s[165] + s[21]; +gout[n*48+10] = + s[10] - s[82] - s[12] + s[84]; +gout[n*48+11] = + s[1] + s[91] + s[181] - s[3] - s[93] - s[183]; +gout[n*48+12] = + s[99] - s[171] + s[103] - s[175] + s[107] - s[179]; +gout[n*48+13] = + s[162] - s[18] + s[166] - s[22] + s[170] - s[26]; +gout[n*48+14] = + s[9] - s[81] + s[13] - s[85] + s[17] - s[89]; +gout[n*48+15] = + s[0] + s[90] + s[180] + s[4] + s[94] + s[184] + s[8] + s[98] + s[188]; +gout[n*48+16] = + s[131] - s[203] - s[133] + s[205]; +gout[n*48+17] = + s[194] - s[50] - s[196] + s[52]; +gout[n*48+18] = + s[41] - s[113] - s[43] + s[115]; +gout[n*48+19] = + s[32] + s[122] + s[212] - s[34] - s[124] - s[214]; +gout[n*48+20] = + s[132] - s[204] - s[128] + s[200]; +gout[n*48+21] = + s[195] - s[51] - s[191] + s[47]; +gout[n*48+22] = + s[42] - s[114] - s[38] + s[110]; +gout[n*48+23] = + s[33] + s[123] + s[213] - s[29] - s[119] - s[209]; +gout[n*48+24] = + s[127] - s[199] - s[129] + s[201]; +gout[n*48+25] = + s[190] - s[46] - s[192] + s[48]; +gout[n*48+26] = + s[37] - s[109] - s[39] + s[111]; +gout[n*48+27] = + s[28] + s[118] + s[208] - s[30] - s[120] - s[210]; +gout[n*48+28] = + s[126] - s[198] + s[130] - s[202] + s[134] - s[206]; +gout[n*48+29] = + s[189] - s[45] + s[193] - s[49] + s[197] - s[53]; +gout[n*48+30] = + s[36] - s[108] + s[40] - s[112] + s[44] - s[116]; +gout[n*48+31] = + s[27] + s[117] + s[207] + s[31] + s[121] + s[211] + s[35] + s[125] + s[215]; +gout[n*48+32] = + s[158] - s[230] - s[160] + s[232]; +gout[n*48+33] = + s[221] - s[77] - s[223] + s[79]; +gout[n*48+34] = + s[68] - s[140] - s[70] + s[142]; +gout[n*48+35] = + s[59] + s[149] + s[239] - s[61] - s[151] - s[241]; +gout[n*48+36] = + s[159] - s[231] - s[155] + s[227]; +gout[n*48+37] = + s[222] - s[78] - s[218] + s[74]; +gout[n*48+38] = + s[69] - s[141] - s[65] + s[137]; +gout[n*48+39] = + s[60] + s[150] + s[240] - s[56] - s[146] - s[236]; +gout[n*48+40] = + s[154] - s[226] - s[156] + s[228]; +gout[n*48+41] = + s[217] - s[73] - s[219] + s[75]; +gout[n*48+42] = + s[64] - s[136] - s[66] + s[138]; +gout[n*48+43] = + s[55] + s[145] + s[235] - s[57] - s[147] - s[237]; +gout[n*48+44] = + s[153] - s[225] + s[157] - s[229] + s[161] - s[233]; +gout[n*48+45] = + s[216] - s[72] + s[220] - s[76] + s[224] - s[80]; +gout[n*48+46] = + s[63] - s[135] + s[67] - s[139] + s[71] - s[143]; +gout[n*48+47] = + s[54] + s[144] + s[234] + s[58] + s[148] + s[238] + s[62] + s[152] + s[242]; +} else { +gout[n*48+0] += + s[104] - s[176] - s[106] + s[178]; +gout[n*48+1] += + s[167] - s[23] - s[169] + s[25]; +gout[n*48+2] += + s[14] - s[86] - s[16] + s[88]; +gout[n*48+3] += + s[5] + s[95] + s[185] - s[7] - s[97] - s[187]; +gout[n*48+4] += + s[105] - s[177] - s[101] + s[173]; +gout[n*48+5] += + s[168] - s[24] - s[164] + s[20]; +gout[n*48+6] += + s[15] - s[87] - s[11] + s[83]; +gout[n*48+7] += + s[6] + s[96] + s[186] - s[2] - s[92] - s[182]; +gout[n*48+8] += + s[100] - s[172] - s[102] + s[174]; +gout[n*48+9] += + s[163] - s[19] - s[165] + s[21]; +gout[n*48+10] += + s[10] - s[82] - s[12] + s[84]; +gout[n*48+11] += + s[1] + s[91] + s[181] - s[3] - s[93] - s[183]; +gout[n*48+12] += + s[99] - s[171] + s[103] - s[175] + s[107] - s[179]; +gout[n*48+13] += + s[162] - s[18] + s[166] - s[22] + s[170] - s[26]; +gout[n*48+14] += + s[9] - s[81] + s[13] - s[85] + s[17] - s[89]; +gout[n*48+15] += + s[0] + s[90] + s[180] + s[4] + s[94] + s[184] + s[8] + s[98] + s[188]; +gout[n*48+16] += + s[131] - s[203] - s[133] + s[205]; +gout[n*48+17] += + s[194] - s[50] - s[196] + s[52]; +gout[n*48+18] += + s[41] - s[113] - s[43] + s[115]; +gout[n*48+19] += + s[32] + s[122] + s[212] - s[34] - s[124] - s[214]; +gout[n*48+20] += + s[132] - s[204] - s[128] + s[200]; +gout[n*48+21] += + s[195] - s[51] - s[191] + s[47]; +gout[n*48+22] += + s[42] - s[114] - s[38] + s[110]; +gout[n*48+23] += + s[33] + s[123] + s[213] - s[29] - s[119] - s[209]; +gout[n*48+24] += + s[127] - s[199] - s[129] + s[201]; +gout[n*48+25] += + s[190] - s[46] - s[192] + s[48]; +gout[n*48+26] += + s[37] - s[109] - s[39] + s[111]; +gout[n*48+27] += + s[28] + s[118] + s[208] - s[30] - s[120] - s[210]; +gout[n*48+28] += + s[126] - s[198] + s[130] - s[202] + s[134] - s[206]; +gout[n*48+29] += + s[189] - s[45] + s[193] - s[49] + s[197] - s[53]; +gout[n*48+30] += + s[36] - s[108] + s[40] - s[112] + s[44] - s[116]; +gout[n*48+31] += + s[27] + s[117] + s[207] + s[31] + s[121] + s[211] + s[35] + s[125] + s[215]; +gout[n*48+32] += + s[158] - s[230] - s[160] + s[232]; +gout[n*48+33] += + s[221] - s[77] - s[223] + s[79]; +gout[n*48+34] += + s[68] - s[140] - s[70] + s[142]; +gout[n*48+35] += + s[59] + s[149] + s[239] - s[61] - s[151] - s[241]; +gout[n*48+36] += + s[159] - s[231] - s[155] + s[227]; +gout[n*48+37] += + s[222] - s[78] - s[218] + s[74]; +gout[n*48+38] += + s[69] - s[141] - s[65] + s[137]; +gout[n*48+39] += + s[60] + s[150] + s[240] - s[56] - s[146] - s[236]; +gout[n*48+40] += + s[154] - s[226] - s[156] + s[228]; +gout[n*48+41] += + s[217] - s[73] - s[219] + s[75]; +gout[n*48+42] += + s[64] - s[136] - s[66] + s[138]; +gout[n*48+43] += + s[55] + s[145] + s[235] - s[57] - s[147] - s[237]; +gout[n*48+44] += + s[153] - s[225] + s[157] - s[229] + s[161] - s[233]; +gout[n*48+45] += + s[216] - s[72] + s[220] - s[76] + s[224] - s[80]; +gout[n*48+46] += + s[63] - s[135] + s[67] - s[139] + s[71] - s[143]; +gout[n*48+47] += + s[54] + s[144] + s[234] + s[58] + s[148] + s[238] + s[62] + s[152] + s[242]; +}}} +void int2e_ipspsp1spsp2_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) { +FINT ng[] = {2, 1, 1, 1, 5, 4, 4, 3}; +CINTall_2e_optimizer(opt, ng, atm, natm, bas, nbas, env); +} +CACHE_SIZE_T int2e_ipspsp1spsp2_cart(double *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {2, 1, 1, 1, 5, 4, 4, 3}; +CINTEnvVars envs; +CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout2e_int2e_ipspsp1spsp2; +return CINT2e_drv(out, dims, &envs, opt, cache, &c2s_cart_2e1); +} // int2e_ipspsp1spsp2_cart +CACHE_SIZE_T int2e_ipspsp1spsp2_sph(double *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {2, 1, 1, 1, 5, 4, 4, 3}; +CINTEnvVars envs; +CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout2e_int2e_ipspsp1spsp2; +return CINT2e_drv(out, dims, &envs, opt, cache, &c2s_sph_2e1); +} // int2e_ipspsp1spsp2_sph +CACHE_SIZE_T int2e_ipspsp1spsp2_spinor(double complex *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {2, 1, 1, 1, 5, 4, 4, 3}; +CINTEnvVars envs; +CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout2e_int2e_ipspsp1spsp2; +return CINT2e_spinor_drv(out, dims, &envs, opt, cache, &c2s_si_2e1, &c2s_si_2e2); +} // int2e_ipspsp1spsp2_spinor +ALL_CINT(int2e_ipspsp1spsp2) +ALL_CINT_FORTRAN_(int2e_ipspsp1spsp2) +/* : i,j \in electron 1; k,l \in electron 2 + * = (NABLA SIGMA DOT R i SIGMA DOT R j|R12 |k l) */ +void CINTgout2e_int2e_ipsrsr1(double *gout, +double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +FINT nf = envs->nf; +FINT nrys_roots = envs->nrys_roots; +FINT ix, iy, iz, i, n; +double *g0 = g; +double *g1 = g0 + envs->g_size * 3; +double *g2 = g1 + envs->g_size * 3; +double *g3 = g2 + envs->g_size * 3; +double *g4 = g3 + envs->g_size * 3; +double *g5 = g4 + envs->g_size * 3; +double *g6 = g5 + envs->g_size * 3; +double *g7 = g6 + envs->g_size * 3; +G2E_R_J(g1, g0, envs->i_l+2, envs->j_l+0, envs->k_l, envs->l_l); +G2E_D_I(g2, g0, envs->i_l+1, envs->j_l, envs->k_l, envs->l_l); +G2E_D_I(g3, g1, envs->i_l+1, envs->j_l, envs->k_l, envs->l_l); +G2E_R_I(g4, g0, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); +G2E_R_I(g5, g1, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); +G2E_R_I(g6, g2, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); +G2E_R_I(g7, g3, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); +double s[27]; +for (n = 0; n < nf; n++) { +ix = idx[0+n*3]; +iy = idx[1+n*3]; +iz = idx[2+n*3]; +for (i = 0; i < 27; i++) { s[i] = 0; } +for (i = 0; i < nrys_roots; i++) { +s[0] += g7[ix+i] * g0[iy+i] * g0[iz+i]; +s[1] += g6[ix+i] * g1[iy+i] * g0[iz+i]; +s[2] += g6[ix+i] * g0[iy+i] * g1[iz+i]; +s[3] += g5[ix+i] * g2[iy+i] * g0[iz+i]; +s[4] += g4[ix+i] * g3[iy+i] * g0[iz+i]; +s[5] += g4[ix+i] * g2[iy+i] * g1[iz+i]; +s[6] += g5[ix+i] * g0[iy+i] * g2[iz+i]; +s[7] += g4[ix+i] * g1[iy+i] * g2[iz+i]; +s[8] += g4[ix+i] * g0[iy+i] * g3[iz+i]; +s[9] += g3[ix+i] * g4[iy+i] * g0[iz+i]; +s[10] += g2[ix+i] * g5[iy+i] * g0[iz+i]; +s[11] += g2[ix+i] * g4[iy+i] * g1[iz+i]; +s[12] += g1[ix+i] * g6[iy+i] * g0[iz+i]; +s[13] += g0[ix+i] * g7[iy+i] * g0[iz+i]; +s[14] += g0[ix+i] * g6[iy+i] * g1[iz+i]; +s[15] += g1[ix+i] * g4[iy+i] * g2[iz+i]; +s[16] += g0[ix+i] * g5[iy+i] * g2[iz+i]; +s[17] += g0[ix+i] * g4[iy+i] * g3[iz+i]; +s[18] += g3[ix+i] * g0[iy+i] * g4[iz+i]; +s[19] += g2[ix+i] * g1[iy+i] * g4[iz+i]; +s[20] += g2[ix+i] * g0[iy+i] * g5[iz+i]; +s[21] += g1[ix+i] * g2[iy+i] * g4[iz+i]; +s[22] += g0[ix+i] * g3[iy+i] * g4[iz+i]; +s[23] += g0[ix+i] * g2[iy+i] * g5[iz+i]; +s[24] += g1[ix+i] * g0[iy+i] * g6[iz+i]; +s[25] += g0[ix+i] * g1[iy+i] * g6[iz+i]; +s[26] += g0[ix+i] * g0[iy+i] * g7[iz+i]; +} +if (gout_empty) { +gout[n*12+0] = + s[11] - s[19]; +gout[n*12+1] = + s[18] - s[2]; +gout[n*12+2] = + s[1] - s[9]; +gout[n*12+3] = + s[0] + s[10] + s[20]; +gout[n*12+4] = + s[14] - s[22]; +gout[n*12+5] = + s[21] - s[5]; +gout[n*12+6] = + s[4] - s[12]; +gout[n*12+7] = + s[3] + s[13] + s[23]; +gout[n*12+8] = + s[17] - s[25]; +gout[n*12+9] = + s[24] - s[8]; +gout[n*12+10] = + s[7] - s[15]; +gout[n*12+11] = + s[6] + s[16] + s[26]; +} else { +gout[n*12+0] += + s[11] - s[19]; +gout[n*12+1] += + s[18] - s[2]; +gout[n*12+2] += + s[1] - s[9]; +gout[n*12+3] += + s[0] + s[10] + s[20]; +gout[n*12+4] += + s[14] - s[22]; +gout[n*12+5] += + s[21] - s[5]; +gout[n*12+6] += + s[4] - s[12]; +gout[n*12+7] += + s[3] + s[13] + s[23]; +gout[n*12+8] += + s[17] - s[25]; +gout[n*12+9] += + s[24] - s[8]; +gout[n*12+10] += + s[7] - s[15]; +gout[n*12+11] += + s[6] + s[16] + s[26]; +}}} +void int2e_ipsrsr1_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) { +FINT ng[] = {2, 1, 0, 0, 3, 4, 1, 3}; +CINTall_2e_optimizer(opt, ng, atm, natm, bas, nbas, env); +} +CACHE_SIZE_T int2e_ipsrsr1_cart(double *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {2, 1, 0, 0, 3, 4, 1, 3}; +CINTEnvVars envs; +CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout2e_int2e_ipsrsr1; +return CINT2e_drv(out, dims, &envs, opt, cache, &c2s_cart_2e1); +} // int2e_ipsrsr1_cart +CACHE_SIZE_T int2e_ipsrsr1_sph(double *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {2, 1, 0, 0, 3, 4, 1, 3}; +CINTEnvVars envs; +CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout2e_int2e_ipsrsr1; +return CINT2e_drv(out, dims, &envs, opt, cache, &c2s_sph_2e1); +} // int2e_ipsrsr1_sph +CACHE_SIZE_T int2e_ipsrsr1_spinor(double complex *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {2, 1, 0, 0, 3, 4, 1, 3}; +CINTEnvVars envs; +CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout2e_int2e_ipsrsr1; +return CINT2e_spinor_drv(out, dims, &envs, opt, cache, &c2s_si_2e1, &c2s_sf_2e2); +} // int2e_ipsrsr1_spinor +ALL_CINT(int2e_ipsrsr1) +ALL_CINT_FORTRAN_(int2e_ipsrsr1) +/* : i,j \in electron 1; k,l \in electron 2 + * = (NABLA i j|R12 |SIGMA DOT R k SIGMA DOT R l) */ +void CINTgout2e_int2e_ip1srsr2(double *gout, +double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +FINT nf = envs->nf; +FINT nrys_roots = envs->nrys_roots; +FINT ix, iy, iz, i, n; +double *g0 = g; +double *g1 = g0 + envs->g_size * 3; +double *g2 = g1 + envs->g_size * 3; +double *g3 = g2 + envs->g_size * 3; +double *g4 = g3 + envs->g_size * 3; +double *g5 = g4 + envs->g_size * 3; +double *g6 = g5 + envs->g_size * 3; +double *g7 = g6 + envs->g_size * 3; +G2E_R_L(g1, g0, envs->i_l+1, envs->j_l+0, envs->k_l+1, envs->l_l+0); +G2E_R_K(g2, g0, envs->i_l+1, envs->j_l+0, envs->k_l+0, envs->l_l); +G2E_R_K(g3, g1, envs->i_l+1, envs->j_l+0, envs->k_l+0, envs->l_l); +G2E_D_I(g4, g0, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); +G2E_D_I(g5, g1, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); +G2E_D_I(g6, g2, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); +G2E_D_I(g7, g3, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); +double s[27]; +for (n = 0; n < nf; n++) { +ix = idx[0+n*3]; +iy = idx[1+n*3]; +iz = idx[2+n*3]; +for (i = 0; i < 27; i++) { s[i] = 0; } +for (i = 0; i < nrys_roots; i++) { +s[0] += g7[ix+i] * g0[iy+i] * g0[iz+i]; +s[1] += g6[ix+i] * g1[iy+i] * g0[iz+i]; +s[2] += g6[ix+i] * g0[iy+i] * g1[iz+i]; +s[3] += g5[ix+i] * g2[iy+i] * g0[iz+i]; +s[4] += g4[ix+i] * g3[iy+i] * g0[iz+i]; +s[5] += g4[ix+i] * g2[iy+i] * g1[iz+i]; +s[6] += g5[ix+i] * g0[iy+i] * g2[iz+i]; +s[7] += g4[ix+i] * g1[iy+i] * g2[iz+i]; +s[8] += g4[ix+i] * g0[iy+i] * g3[iz+i]; +s[9] += g3[ix+i] * g4[iy+i] * g0[iz+i]; +s[10] += g2[ix+i] * g5[iy+i] * g0[iz+i]; +s[11] += g2[ix+i] * g4[iy+i] * g1[iz+i]; +s[12] += g1[ix+i] * g6[iy+i] * g0[iz+i]; +s[13] += g0[ix+i] * g7[iy+i] * g0[iz+i]; +s[14] += g0[ix+i] * g6[iy+i] * g1[iz+i]; +s[15] += g1[ix+i] * g4[iy+i] * g2[iz+i]; +s[16] += g0[ix+i] * g5[iy+i] * g2[iz+i]; +s[17] += g0[ix+i] * g4[iy+i] * g3[iz+i]; +s[18] += g3[ix+i] * g0[iy+i] * g4[iz+i]; +s[19] += g2[ix+i] * g1[iy+i] * g4[iz+i]; +s[20] += g2[ix+i] * g0[iy+i] * g5[iz+i]; +s[21] += g1[ix+i] * g2[iy+i] * g4[iz+i]; +s[22] += g0[ix+i] * g3[iy+i] * g4[iz+i]; +s[23] += g0[ix+i] * g2[iy+i] * g5[iz+i]; +s[24] += g1[ix+i] * g0[iy+i] * g6[iz+i]; +s[25] += g0[ix+i] * g1[iy+i] * g6[iz+i]; +s[26] += g0[ix+i] * g0[iy+i] * g7[iz+i]; +} +if (gout_empty) { +gout[n*12+0] = + s[5] - s[7]; +gout[n*12+1] = + s[6] - s[2]; +gout[n*12+2] = + s[1] - s[3]; +gout[n*12+3] = + s[0] + s[4] + s[8]; +gout[n*12+4] = + s[14] - s[16]; +gout[n*12+5] = + s[15] - s[11]; +gout[n*12+6] = + s[10] - s[12]; +gout[n*12+7] = + s[9] + s[13] + s[17]; +gout[n*12+8] = + s[23] - s[25]; +gout[n*12+9] = + s[24] - s[20]; +gout[n*12+10] = + s[19] - s[21]; +gout[n*12+11] = + s[18] + s[22] + s[26]; +} else { +gout[n*12+0] += + s[5] - s[7]; +gout[n*12+1] += + s[6] - s[2]; +gout[n*12+2] += + s[1] - s[3]; +gout[n*12+3] += + s[0] + s[4] + s[8]; +gout[n*12+4] += + s[14] - s[16]; +gout[n*12+5] += + s[15] - s[11]; +gout[n*12+6] += + s[10] - s[12]; +gout[n*12+7] += + s[9] + s[13] + s[17]; +gout[n*12+8] += + s[23] - s[25]; +gout[n*12+9] += + s[24] - s[20]; +gout[n*12+10] += + s[19] - s[21]; +gout[n*12+11] += + s[18] + s[22] + s[26]; +}}} +void int2e_ip1srsr2_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) { +FINT ng[] = {1, 0, 1, 1, 3, 1, 4, 3}; +CINTall_2e_optimizer(opt, ng, atm, natm, bas, nbas, env); +} +CACHE_SIZE_T int2e_ip1srsr2_cart(double *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {1, 0, 1, 1, 3, 1, 4, 3}; +CINTEnvVars envs; +CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout2e_int2e_ip1srsr2; +return CINT2e_drv(out, dims, &envs, opt, cache, &c2s_cart_2e1); +} // int2e_ip1srsr2_cart +CACHE_SIZE_T int2e_ip1srsr2_sph(double *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {1, 0, 1, 1, 3, 1, 4, 3}; +CINTEnvVars envs; +CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout2e_int2e_ip1srsr2; +return CINT2e_drv(out, dims, &envs, opt, cache, &c2s_sph_2e1); +} // int2e_ip1srsr2_sph +CACHE_SIZE_T int2e_ip1srsr2_spinor(double complex *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {1, 0, 1, 1, 3, 1, 4, 3}; +CINTEnvVars envs; +CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout2e_int2e_ip1srsr2; +return CINT2e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_2e1, &c2s_si_2e2); +} // int2e_ip1srsr2_spinor +ALL_CINT(int2e_ip1srsr2) +ALL_CINT_FORTRAN_(int2e_ip1srsr2) +/* : i,j \in electron 1; k,l \in electron 2 + * = (NABLA SIGMA DOT R i SIGMA DOT R j|R12 |SIGMA DOT R k SIGMA DOT R l) */ +void CINTgout2e_int2e_ipsrsr1srsr2(double *gout, +double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +FINT nf = envs->nf; +FINT nrys_roots = envs->nrys_roots; +FINT ix, iy, iz, i, n; +double *g0 = g; +double *g1 = g0 + envs->g_size * 3; +double *g2 = g1 + envs->g_size * 3; +double *g3 = g2 + envs->g_size * 3; +double *g4 = g3 + envs->g_size * 3; +double *g5 = g4 + envs->g_size * 3; +double *g6 = g5 + envs->g_size * 3; +double *g7 = g6 + envs->g_size * 3; +double *g8 = g7 + envs->g_size * 3; +double *g9 = g8 + envs->g_size * 3; +double *g10 = g9 + envs->g_size * 3; +double *g11 = g10 + envs->g_size * 3; +double *g12 = g11 + envs->g_size * 3; +double *g13 = g12 + envs->g_size * 3; +double *g14 = g13 + envs->g_size * 3; +double *g15 = g14 + envs->g_size * 3; +double *g16 = g15 + envs->g_size * 3; +double *g17 = g16 + envs->g_size * 3; +double *g18 = g17 + envs->g_size * 3; +double *g19 = g18 + envs->g_size * 3; +double *g20 = g19 + envs->g_size * 3; +double *g21 = g20 + envs->g_size * 3; +double *g22 = g21 + envs->g_size * 3; +double *g23 = g22 + envs->g_size * 3; +double *g24 = g23 + envs->g_size * 3; +double *g25 = g24 + envs->g_size * 3; +double *g26 = g25 + envs->g_size * 3; +double *g27 = g26 + envs->g_size * 3; +double *g28 = g27 + envs->g_size * 3; +double *g29 = g28 + envs->g_size * 3; +double *g30 = g29 + envs->g_size * 3; +double *g31 = g30 + envs->g_size * 3; +G2E_R_L(g1, g0, envs->i_l+2, envs->j_l+1, envs->k_l+1, envs->l_l+0); +G2E_R_K(g2, g0, envs->i_l+2, envs->j_l+1, envs->k_l+0, envs->l_l); +G2E_R_K(g3, g1, envs->i_l+2, envs->j_l+1, envs->k_l+0, envs->l_l); +G2E_R_J(g4, g0, envs->i_l+2, envs->j_l+0, envs->k_l, envs->l_l); +G2E_R_J(g5, g1, envs->i_l+2, envs->j_l+0, envs->k_l, envs->l_l); +G2E_R_J(g6, g2, envs->i_l+2, envs->j_l+0, envs->k_l, envs->l_l); +G2E_R_J(g7, g3, envs->i_l+2, envs->j_l+0, envs->k_l, envs->l_l); +G2E_D_I(g8, g0, envs->i_l+1, envs->j_l, envs->k_l, envs->l_l); +G2E_D_I(g9, g1, envs->i_l+1, envs->j_l, envs->k_l, envs->l_l); +G2E_D_I(g10, g2, envs->i_l+1, envs->j_l, envs->k_l, envs->l_l); +G2E_D_I(g11, g3, envs->i_l+1, envs->j_l, envs->k_l, envs->l_l); +G2E_D_I(g12, g4, envs->i_l+1, envs->j_l, envs->k_l, envs->l_l); +G2E_D_I(g13, g5, envs->i_l+1, envs->j_l, envs->k_l, envs->l_l); +G2E_D_I(g14, g6, envs->i_l+1, envs->j_l, envs->k_l, envs->l_l); +G2E_D_I(g15, g7, envs->i_l+1, envs->j_l, envs->k_l, envs->l_l); +G2E_R_I(g16, g0, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); +G2E_R_I(g17, g1, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); +G2E_R_I(g18, g2, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); +G2E_R_I(g19, g3, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); +G2E_R_I(g20, g4, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); +G2E_R_I(g21, g5, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); +G2E_R_I(g22, g6, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); +G2E_R_I(g23, g7, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); +G2E_R_I(g24, g8, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); +G2E_R_I(g25, g9, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); +G2E_R_I(g26, g10, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); +G2E_R_I(g27, g11, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); +G2E_R_I(g28, g12, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); +G2E_R_I(g29, g13, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); +G2E_R_I(g30, g14, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); +G2E_R_I(g31, g15, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); +double s[243]; +for (n = 0; n < nf; n++) { +ix = idx[0+n*3]; +iy = idx[1+n*3]; +iz = idx[2+n*3]; +for (i = 0; i < 243; i++) { s[i] = 0; } +for (i = 0; i < nrys_roots; i++) { +s[0] += g31[ix+i] * g0[iy+i] * g0[iz+i]; +s[1] += g30[ix+i] * g1[iy+i] * g0[iz+i]; +s[2] += g30[ix+i] * g0[iy+i] * g1[iz+i]; +s[3] += g29[ix+i] * g2[iy+i] * g0[iz+i]; +s[4] += g28[ix+i] * g3[iy+i] * g0[iz+i]; +s[5] += g28[ix+i] * g2[iy+i] * g1[iz+i]; +s[6] += g29[ix+i] * g0[iy+i] * g2[iz+i]; +s[7] += g28[ix+i] * g1[iy+i] * g2[iz+i]; +s[8] += g28[ix+i] * g0[iy+i] * g3[iz+i]; +s[9] += g27[ix+i] * g4[iy+i] * g0[iz+i]; +s[10] += g26[ix+i] * g5[iy+i] * g0[iz+i]; +s[11] += g26[ix+i] * g4[iy+i] * g1[iz+i]; +s[12] += g25[ix+i] * g6[iy+i] * g0[iz+i]; +s[13] += g24[ix+i] * g7[iy+i] * g0[iz+i]; +s[14] += g24[ix+i] * g6[iy+i] * g1[iz+i]; +s[15] += g25[ix+i] * g4[iy+i] * g2[iz+i]; +s[16] += g24[ix+i] * g5[iy+i] * g2[iz+i]; +s[17] += g24[ix+i] * g4[iy+i] * g3[iz+i]; +s[18] += g27[ix+i] * g0[iy+i] * g4[iz+i]; +s[19] += g26[ix+i] * g1[iy+i] * g4[iz+i]; +s[20] += g26[ix+i] * g0[iy+i] * g5[iz+i]; +s[21] += g25[ix+i] * g2[iy+i] * g4[iz+i]; +s[22] += g24[ix+i] * g3[iy+i] * g4[iz+i]; +s[23] += g24[ix+i] * g2[iy+i] * g5[iz+i]; +s[24] += g25[ix+i] * g0[iy+i] * g6[iz+i]; +s[25] += g24[ix+i] * g1[iy+i] * g6[iz+i]; +s[26] += g24[ix+i] * g0[iy+i] * g7[iz+i]; +s[27] += g23[ix+i] * g8[iy+i] * g0[iz+i]; +s[28] += g22[ix+i] * g9[iy+i] * g0[iz+i]; +s[29] += g22[ix+i] * g8[iy+i] * g1[iz+i]; +s[30] += g21[ix+i] * g10[iy+i] * g0[iz+i]; +s[31] += g20[ix+i] * g11[iy+i] * g0[iz+i]; +s[32] += g20[ix+i] * g10[iy+i] * g1[iz+i]; +s[33] += g21[ix+i] * g8[iy+i] * g2[iz+i]; +s[34] += g20[ix+i] * g9[iy+i] * g2[iz+i]; +s[35] += g20[ix+i] * g8[iy+i] * g3[iz+i]; +s[36] += g19[ix+i] * g12[iy+i] * g0[iz+i]; +s[37] += g18[ix+i] * g13[iy+i] * g0[iz+i]; +s[38] += g18[ix+i] * g12[iy+i] * g1[iz+i]; +s[39] += g17[ix+i] * g14[iy+i] * g0[iz+i]; +s[40] += g16[ix+i] * g15[iy+i] * g0[iz+i]; +s[41] += g16[ix+i] * g14[iy+i] * g1[iz+i]; +s[42] += g17[ix+i] * g12[iy+i] * g2[iz+i]; +s[43] += g16[ix+i] * g13[iy+i] * g2[iz+i]; +s[44] += g16[ix+i] * g12[iy+i] * g3[iz+i]; +s[45] += g19[ix+i] * g8[iy+i] * g4[iz+i]; +s[46] += g18[ix+i] * g9[iy+i] * g4[iz+i]; +s[47] += g18[ix+i] * g8[iy+i] * g5[iz+i]; +s[48] += g17[ix+i] * g10[iy+i] * g4[iz+i]; +s[49] += g16[ix+i] * g11[iy+i] * g4[iz+i]; +s[50] += g16[ix+i] * g10[iy+i] * g5[iz+i]; +s[51] += g17[ix+i] * g8[iy+i] * g6[iz+i]; +s[52] += g16[ix+i] * g9[iy+i] * g6[iz+i]; +s[53] += g16[ix+i] * g8[iy+i] * g7[iz+i]; +s[54] += g23[ix+i] * g0[iy+i] * g8[iz+i]; +s[55] += g22[ix+i] * g1[iy+i] * g8[iz+i]; +s[56] += g22[ix+i] * g0[iy+i] * g9[iz+i]; +s[57] += g21[ix+i] * g2[iy+i] * g8[iz+i]; +s[58] += g20[ix+i] * g3[iy+i] * g8[iz+i]; +s[59] += g20[ix+i] * g2[iy+i] * g9[iz+i]; +s[60] += g21[ix+i] * g0[iy+i] * g10[iz+i]; +s[61] += g20[ix+i] * g1[iy+i] * g10[iz+i]; +s[62] += g20[ix+i] * g0[iy+i] * g11[iz+i]; +s[63] += g19[ix+i] * g4[iy+i] * g8[iz+i]; +s[64] += g18[ix+i] * g5[iy+i] * g8[iz+i]; +s[65] += g18[ix+i] * g4[iy+i] * g9[iz+i]; +s[66] += g17[ix+i] * g6[iy+i] * g8[iz+i]; +s[67] += g16[ix+i] * g7[iy+i] * g8[iz+i]; +s[68] += g16[ix+i] * g6[iy+i] * g9[iz+i]; +s[69] += g17[ix+i] * g4[iy+i] * g10[iz+i]; +s[70] += g16[ix+i] * g5[iy+i] * g10[iz+i]; +s[71] += g16[ix+i] * g4[iy+i] * g11[iz+i]; +s[72] += g19[ix+i] * g0[iy+i] * g12[iz+i]; +s[73] += g18[ix+i] * g1[iy+i] * g12[iz+i]; +s[74] += g18[ix+i] * g0[iy+i] * g13[iz+i]; +s[75] += g17[ix+i] * g2[iy+i] * g12[iz+i]; +s[76] += g16[ix+i] * g3[iy+i] * g12[iz+i]; +s[77] += g16[ix+i] * g2[iy+i] * g13[iz+i]; +s[78] += g17[ix+i] * g0[iy+i] * g14[iz+i]; +s[79] += g16[ix+i] * g1[iy+i] * g14[iz+i]; +s[80] += g16[ix+i] * g0[iy+i] * g15[iz+i]; +s[81] += g15[ix+i] * g16[iy+i] * g0[iz+i]; +s[82] += g14[ix+i] * g17[iy+i] * g0[iz+i]; +s[83] += g14[ix+i] * g16[iy+i] * g1[iz+i]; +s[84] += g13[ix+i] * g18[iy+i] * g0[iz+i]; +s[85] += g12[ix+i] * g19[iy+i] * g0[iz+i]; +s[86] += g12[ix+i] * g18[iy+i] * g1[iz+i]; +s[87] += g13[ix+i] * g16[iy+i] * g2[iz+i]; +s[88] += g12[ix+i] * g17[iy+i] * g2[iz+i]; +s[89] += g12[ix+i] * g16[iy+i] * g3[iz+i]; +s[90] += g11[ix+i] * g20[iy+i] * g0[iz+i]; +s[91] += g10[ix+i] * g21[iy+i] * g0[iz+i]; +s[92] += g10[ix+i] * g20[iy+i] * g1[iz+i]; +s[93] += g9[ix+i] * g22[iy+i] * g0[iz+i]; +s[94] += g8[ix+i] * g23[iy+i] * g0[iz+i]; +s[95] += g8[ix+i] * g22[iy+i] * g1[iz+i]; +s[96] += g9[ix+i] * g20[iy+i] * g2[iz+i]; +s[97] += g8[ix+i] * g21[iy+i] * g2[iz+i]; +s[98] += g8[ix+i] * g20[iy+i] * g3[iz+i]; +s[99] += g11[ix+i] * g16[iy+i] * g4[iz+i]; +s[100] += g10[ix+i] * g17[iy+i] * g4[iz+i]; +s[101] += g10[ix+i] * g16[iy+i] * g5[iz+i]; +s[102] += g9[ix+i] * g18[iy+i] * g4[iz+i]; +s[103] += g8[ix+i] * g19[iy+i] * g4[iz+i]; +s[104] += g8[ix+i] * g18[iy+i] * g5[iz+i]; +s[105] += g9[ix+i] * g16[iy+i] * g6[iz+i]; +s[106] += g8[ix+i] * g17[iy+i] * g6[iz+i]; +s[107] += g8[ix+i] * g16[iy+i] * g7[iz+i]; +s[108] += g7[ix+i] * g24[iy+i] * g0[iz+i]; +s[109] += g6[ix+i] * g25[iy+i] * g0[iz+i]; +s[110] += g6[ix+i] * g24[iy+i] * g1[iz+i]; +s[111] += g5[ix+i] * g26[iy+i] * g0[iz+i]; +s[112] += g4[ix+i] * g27[iy+i] * g0[iz+i]; +s[113] += g4[ix+i] * g26[iy+i] * g1[iz+i]; +s[114] += g5[ix+i] * g24[iy+i] * g2[iz+i]; +s[115] += g4[ix+i] * g25[iy+i] * g2[iz+i]; +s[116] += g4[ix+i] * g24[iy+i] * g3[iz+i]; +s[117] += g3[ix+i] * g28[iy+i] * g0[iz+i]; +s[118] += g2[ix+i] * g29[iy+i] * g0[iz+i]; +s[119] += g2[ix+i] * g28[iy+i] * g1[iz+i]; +s[120] += g1[ix+i] * g30[iy+i] * g0[iz+i]; +s[121] += g0[ix+i] * g31[iy+i] * g0[iz+i]; +s[122] += g0[ix+i] * g30[iy+i] * g1[iz+i]; +s[123] += g1[ix+i] * g28[iy+i] * g2[iz+i]; +s[124] += g0[ix+i] * g29[iy+i] * g2[iz+i]; +s[125] += g0[ix+i] * g28[iy+i] * g3[iz+i]; +s[126] += g3[ix+i] * g24[iy+i] * g4[iz+i]; +s[127] += g2[ix+i] * g25[iy+i] * g4[iz+i]; +s[128] += g2[ix+i] * g24[iy+i] * g5[iz+i]; +s[129] += g1[ix+i] * g26[iy+i] * g4[iz+i]; +s[130] += g0[ix+i] * g27[iy+i] * g4[iz+i]; +s[131] += g0[ix+i] * g26[iy+i] * g5[iz+i]; +s[132] += g1[ix+i] * g24[iy+i] * g6[iz+i]; +s[133] += g0[ix+i] * g25[iy+i] * g6[iz+i]; +s[134] += g0[ix+i] * g24[iy+i] * g7[iz+i]; +s[135] += g7[ix+i] * g16[iy+i] * g8[iz+i]; +s[136] += g6[ix+i] * g17[iy+i] * g8[iz+i]; +s[137] += g6[ix+i] * g16[iy+i] * g9[iz+i]; +s[138] += g5[ix+i] * g18[iy+i] * g8[iz+i]; +s[139] += g4[ix+i] * g19[iy+i] * g8[iz+i]; +s[140] += g4[ix+i] * g18[iy+i] * g9[iz+i]; +s[141] += g5[ix+i] * g16[iy+i] * g10[iz+i]; +s[142] += g4[ix+i] * g17[iy+i] * g10[iz+i]; +s[143] += g4[ix+i] * g16[iy+i] * g11[iz+i]; +s[144] += g3[ix+i] * g20[iy+i] * g8[iz+i]; +s[145] += g2[ix+i] * g21[iy+i] * g8[iz+i]; +s[146] += g2[ix+i] * g20[iy+i] * g9[iz+i]; +s[147] += g1[ix+i] * g22[iy+i] * g8[iz+i]; +s[148] += g0[ix+i] * g23[iy+i] * g8[iz+i]; +s[149] += g0[ix+i] * g22[iy+i] * g9[iz+i]; +s[150] += g1[ix+i] * g20[iy+i] * g10[iz+i]; +s[151] += g0[ix+i] * g21[iy+i] * g10[iz+i]; +s[152] += g0[ix+i] * g20[iy+i] * g11[iz+i]; +s[153] += g3[ix+i] * g16[iy+i] * g12[iz+i]; +s[154] += g2[ix+i] * g17[iy+i] * g12[iz+i]; +s[155] += g2[ix+i] * g16[iy+i] * g13[iz+i]; +s[156] += g1[ix+i] * g18[iy+i] * g12[iz+i]; +s[157] += g0[ix+i] * g19[iy+i] * g12[iz+i]; +s[158] += g0[ix+i] * g18[iy+i] * g13[iz+i]; +s[159] += g1[ix+i] * g16[iy+i] * g14[iz+i]; +s[160] += g0[ix+i] * g17[iy+i] * g14[iz+i]; +s[161] += g0[ix+i] * g16[iy+i] * g15[iz+i]; +s[162] += g15[ix+i] * g0[iy+i] * g16[iz+i]; +s[163] += g14[ix+i] * g1[iy+i] * g16[iz+i]; +s[164] += g14[ix+i] * g0[iy+i] * g17[iz+i]; +s[165] += g13[ix+i] * g2[iy+i] * g16[iz+i]; +s[166] += g12[ix+i] * g3[iy+i] * g16[iz+i]; +s[167] += g12[ix+i] * g2[iy+i] * g17[iz+i]; +s[168] += g13[ix+i] * g0[iy+i] * g18[iz+i]; +s[169] += g12[ix+i] * g1[iy+i] * g18[iz+i]; +s[170] += g12[ix+i] * g0[iy+i] * g19[iz+i]; +s[171] += g11[ix+i] * g4[iy+i] * g16[iz+i]; +s[172] += g10[ix+i] * g5[iy+i] * g16[iz+i]; +s[173] += g10[ix+i] * g4[iy+i] * g17[iz+i]; +s[174] += g9[ix+i] * g6[iy+i] * g16[iz+i]; +s[175] += g8[ix+i] * g7[iy+i] * g16[iz+i]; +s[176] += g8[ix+i] * g6[iy+i] * g17[iz+i]; +s[177] += g9[ix+i] * g4[iy+i] * g18[iz+i]; +s[178] += g8[ix+i] * g5[iy+i] * g18[iz+i]; +s[179] += g8[ix+i] * g4[iy+i] * g19[iz+i]; +s[180] += g11[ix+i] * g0[iy+i] * g20[iz+i]; +s[181] += g10[ix+i] * g1[iy+i] * g20[iz+i]; +s[182] += g10[ix+i] * g0[iy+i] * g21[iz+i]; +s[183] += g9[ix+i] * g2[iy+i] * g20[iz+i]; +s[184] += g8[ix+i] * g3[iy+i] * g20[iz+i]; +s[185] += g8[ix+i] * g2[iy+i] * g21[iz+i]; +s[186] += g9[ix+i] * g0[iy+i] * g22[iz+i]; +s[187] += g8[ix+i] * g1[iy+i] * g22[iz+i]; +s[188] += g8[ix+i] * g0[iy+i] * g23[iz+i]; +s[189] += g7[ix+i] * g8[iy+i] * g16[iz+i]; +s[190] += g6[ix+i] * g9[iy+i] * g16[iz+i]; +s[191] += g6[ix+i] * g8[iy+i] * g17[iz+i]; +s[192] += g5[ix+i] * g10[iy+i] * g16[iz+i]; +s[193] += g4[ix+i] * g11[iy+i] * g16[iz+i]; +s[194] += g4[ix+i] * g10[iy+i] * g17[iz+i]; +s[195] += g5[ix+i] * g8[iy+i] * g18[iz+i]; +s[196] += g4[ix+i] * g9[iy+i] * g18[iz+i]; +s[197] += g4[ix+i] * g8[iy+i] * g19[iz+i]; +s[198] += g3[ix+i] * g12[iy+i] * g16[iz+i]; +s[199] += g2[ix+i] * g13[iy+i] * g16[iz+i]; +s[200] += g2[ix+i] * g12[iy+i] * g17[iz+i]; +s[201] += g1[ix+i] * g14[iy+i] * g16[iz+i]; +s[202] += g0[ix+i] * g15[iy+i] * g16[iz+i]; +s[203] += g0[ix+i] * g14[iy+i] * g17[iz+i]; +s[204] += g1[ix+i] * g12[iy+i] * g18[iz+i]; +s[205] += g0[ix+i] * g13[iy+i] * g18[iz+i]; +s[206] += g0[ix+i] * g12[iy+i] * g19[iz+i]; +s[207] += g3[ix+i] * g8[iy+i] * g20[iz+i]; +s[208] += g2[ix+i] * g9[iy+i] * g20[iz+i]; +s[209] += g2[ix+i] * g8[iy+i] * g21[iz+i]; +s[210] += g1[ix+i] * g10[iy+i] * g20[iz+i]; +s[211] += g0[ix+i] * g11[iy+i] * g20[iz+i]; +s[212] += g0[ix+i] * g10[iy+i] * g21[iz+i]; +s[213] += g1[ix+i] * g8[iy+i] * g22[iz+i]; +s[214] += g0[ix+i] * g9[iy+i] * g22[iz+i]; +s[215] += g0[ix+i] * g8[iy+i] * g23[iz+i]; +s[216] += g7[ix+i] * g0[iy+i] * g24[iz+i]; +s[217] += g6[ix+i] * g1[iy+i] * g24[iz+i]; +s[218] += g6[ix+i] * g0[iy+i] * g25[iz+i]; +s[219] += g5[ix+i] * g2[iy+i] * g24[iz+i]; +s[220] += g4[ix+i] * g3[iy+i] * g24[iz+i]; +s[221] += g4[ix+i] * g2[iy+i] * g25[iz+i]; +s[222] += g5[ix+i] * g0[iy+i] * g26[iz+i]; +s[223] += g4[ix+i] * g1[iy+i] * g26[iz+i]; +s[224] += g4[ix+i] * g0[iy+i] * g27[iz+i]; +s[225] += g3[ix+i] * g4[iy+i] * g24[iz+i]; +s[226] += g2[ix+i] * g5[iy+i] * g24[iz+i]; +s[227] += g2[ix+i] * g4[iy+i] * g25[iz+i]; +s[228] += g1[ix+i] * g6[iy+i] * g24[iz+i]; +s[229] += g0[ix+i] * g7[iy+i] * g24[iz+i]; +s[230] += g0[ix+i] * g6[iy+i] * g25[iz+i]; +s[231] += g1[ix+i] * g4[iy+i] * g26[iz+i]; +s[232] += g0[ix+i] * g5[iy+i] * g26[iz+i]; +s[233] += g0[ix+i] * g4[iy+i] * g27[iz+i]; +s[234] += g3[ix+i] * g0[iy+i] * g28[iz+i]; +s[235] += g2[ix+i] * g1[iy+i] * g28[iz+i]; +s[236] += g2[ix+i] * g0[iy+i] * g29[iz+i]; +s[237] += g1[ix+i] * g2[iy+i] * g28[iz+i]; +s[238] += g0[ix+i] * g3[iy+i] * g28[iz+i]; +s[239] += g0[ix+i] * g2[iy+i] * g29[iz+i]; +s[240] += g1[ix+i] * g0[iy+i] * g30[iz+i]; +s[241] += g0[ix+i] * g1[iy+i] * g30[iz+i]; +s[242] += g0[ix+i] * g0[iy+i] * g31[iz+i]; +} +if (gout_empty) { +gout[n*48+0] = + s[104] - s[176] - s[106] + s[178]; +gout[n*48+1] = + s[167] - s[23] - s[169] + s[25]; +gout[n*48+2] = + s[14] - s[86] - s[16] + s[88]; +gout[n*48+3] = + s[5] + s[95] + s[185] - s[7] - s[97] - s[187]; +gout[n*48+4] = + s[105] - s[177] - s[101] + s[173]; +gout[n*48+5] = + s[168] - s[24] - s[164] + s[20]; +gout[n*48+6] = + s[15] - s[87] - s[11] + s[83]; +gout[n*48+7] = + s[6] + s[96] + s[186] - s[2] - s[92] - s[182]; +gout[n*48+8] = + s[100] - s[172] - s[102] + s[174]; +gout[n*48+9] = + s[163] - s[19] - s[165] + s[21]; +gout[n*48+10] = + s[10] - s[82] - s[12] + s[84]; +gout[n*48+11] = + s[1] + s[91] + s[181] - s[3] - s[93] - s[183]; +gout[n*48+12] = + s[99] - s[171] + s[103] - s[175] + s[107] - s[179]; +gout[n*48+13] = + s[162] - s[18] + s[166] - s[22] + s[170] - s[26]; +gout[n*48+14] = + s[9] - s[81] + s[13] - s[85] + s[17] - s[89]; +gout[n*48+15] = + s[0] + s[90] + s[180] + s[4] + s[94] + s[184] + s[8] + s[98] + s[188]; +gout[n*48+16] = + s[131] - s[203] - s[133] + s[205]; +gout[n*48+17] = + s[194] - s[50] - s[196] + s[52]; +gout[n*48+18] = + s[41] - s[113] - s[43] + s[115]; +gout[n*48+19] = + s[32] + s[122] + s[212] - s[34] - s[124] - s[214]; +gout[n*48+20] = + s[132] - s[204] - s[128] + s[200]; +gout[n*48+21] = + s[195] - s[51] - s[191] + s[47]; +gout[n*48+22] = + s[42] - s[114] - s[38] + s[110]; +gout[n*48+23] = + s[33] + s[123] + s[213] - s[29] - s[119] - s[209]; +gout[n*48+24] = + s[127] - s[199] - s[129] + s[201]; +gout[n*48+25] = + s[190] - s[46] - s[192] + s[48]; +gout[n*48+26] = + s[37] - s[109] - s[39] + s[111]; +gout[n*48+27] = + s[28] + s[118] + s[208] - s[30] - s[120] - s[210]; +gout[n*48+28] = + s[126] - s[198] + s[130] - s[202] + s[134] - s[206]; +gout[n*48+29] = + s[189] - s[45] + s[193] - s[49] + s[197] - s[53]; +gout[n*48+30] = + s[36] - s[108] + s[40] - s[112] + s[44] - s[116]; +gout[n*48+31] = + s[27] + s[117] + s[207] + s[31] + s[121] + s[211] + s[35] + s[125] + s[215]; +gout[n*48+32] = + s[158] - s[230] - s[160] + s[232]; +gout[n*48+33] = + s[221] - s[77] - s[223] + s[79]; +gout[n*48+34] = + s[68] - s[140] - s[70] + s[142]; +gout[n*48+35] = + s[59] + s[149] + s[239] - s[61] - s[151] - s[241]; +gout[n*48+36] = + s[159] - s[231] - s[155] + s[227]; +gout[n*48+37] = + s[222] - s[78] - s[218] + s[74]; +gout[n*48+38] = + s[69] - s[141] - s[65] + s[137]; +gout[n*48+39] = + s[60] + s[150] + s[240] - s[56] - s[146] - s[236]; +gout[n*48+40] = + s[154] - s[226] - s[156] + s[228]; +gout[n*48+41] = + s[217] - s[73] - s[219] + s[75]; +gout[n*48+42] = + s[64] - s[136] - s[66] + s[138]; +gout[n*48+43] = + s[55] + s[145] + s[235] - s[57] - s[147] - s[237]; +gout[n*48+44] = + s[153] - s[225] + s[157] - s[229] + s[161] - s[233]; +gout[n*48+45] = + s[216] - s[72] + s[220] - s[76] + s[224] - s[80]; +gout[n*48+46] = + s[63] - s[135] + s[67] - s[139] + s[71] - s[143]; +gout[n*48+47] = + s[54] + s[144] + s[234] + s[58] + s[148] + s[238] + s[62] + s[152] + s[242]; +} else { +gout[n*48+0] += + s[104] - s[176] - s[106] + s[178]; +gout[n*48+1] += + s[167] - s[23] - s[169] + s[25]; +gout[n*48+2] += + s[14] - s[86] - s[16] + s[88]; +gout[n*48+3] += + s[5] + s[95] + s[185] - s[7] - s[97] - s[187]; +gout[n*48+4] += + s[105] - s[177] - s[101] + s[173]; +gout[n*48+5] += + s[168] - s[24] - s[164] + s[20]; +gout[n*48+6] += + s[15] - s[87] - s[11] + s[83]; +gout[n*48+7] += + s[6] + s[96] + s[186] - s[2] - s[92] - s[182]; +gout[n*48+8] += + s[100] - s[172] - s[102] + s[174]; +gout[n*48+9] += + s[163] - s[19] - s[165] + s[21]; +gout[n*48+10] += + s[10] - s[82] - s[12] + s[84]; +gout[n*48+11] += + s[1] + s[91] + s[181] - s[3] - s[93] - s[183]; +gout[n*48+12] += + s[99] - s[171] + s[103] - s[175] + s[107] - s[179]; +gout[n*48+13] += + s[162] - s[18] + s[166] - s[22] + s[170] - s[26]; +gout[n*48+14] += + s[9] - s[81] + s[13] - s[85] + s[17] - s[89]; +gout[n*48+15] += + s[0] + s[90] + s[180] + s[4] + s[94] + s[184] + s[8] + s[98] + s[188]; +gout[n*48+16] += + s[131] - s[203] - s[133] + s[205]; +gout[n*48+17] += + s[194] - s[50] - s[196] + s[52]; +gout[n*48+18] += + s[41] - s[113] - s[43] + s[115]; +gout[n*48+19] += + s[32] + s[122] + s[212] - s[34] - s[124] - s[214]; +gout[n*48+20] += + s[132] - s[204] - s[128] + s[200]; +gout[n*48+21] += + s[195] - s[51] - s[191] + s[47]; +gout[n*48+22] += + s[42] - s[114] - s[38] + s[110]; +gout[n*48+23] += + s[33] + s[123] + s[213] - s[29] - s[119] - s[209]; +gout[n*48+24] += + s[127] - s[199] - s[129] + s[201]; +gout[n*48+25] += + s[190] - s[46] - s[192] + s[48]; +gout[n*48+26] += + s[37] - s[109] - s[39] + s[111]; +gout[n*48+27] += + s[28] + s[118] + s[208] - s[30] - s[120] - s[210]; +gout[n*48+28] += + s[126] - s[198] + s[130] - s[202] + s[134] - s[206]; +gout[n*48+29] += + s[189] - s[45] + s[193] - s[49] + s[197] - s[53]; +gout[n*48+30] += + s[36] - s[108] + s[40] - s[112] + s[44] - s[116]; +gout[n*48+31] += + s[27] + s[117] + s[207] + s[31] + s[121] + s[211] + s[35] + s[125] + s[215]; +gout[n*48+32] += + s[158] - s[230] - s[160] + s[232]; +gout[n*48+33] += + s[221] - s[77] - s[223] + s[79]; +gout[n*48+34] += + s[68] - s[140] - s[70] + s[142]; +gout[n*48+35] += + s[59] + s[149] + s[239] - s[61] - s[151] - s[241]; +gout[n*48+36] += + s[159] - s[231] - s[155] + s[227]; +gout[n*48+37] += + s[222] - s[78] - s[218] + s[74]; +gout[n*48+38] += + s[69] - s[141] - s[65] + s[137]; +gout[n*48+39] += + s[60] + s[150] + s[240] - s[56] - s[146] - s[236]; +gout[n*48+40] += + s[154] - s[226] - s[156] + s[228]; +gout[n*48+41] += + s[217] - s[73] - s[219] + s[75]; +gout[n*48+42] += + s[64] - s[136] - s[66] + s[138]; +gout[n*48+43] += + s[55] + s[145] + s[235] - s[57] - s[147] - s[237]; +gout[n*48+44] += + s[153] - s[225] + s[157] - s[229] + s[161] - s[233]; +gout[n*48+45] += + s[216] - s[72] + s[220] - s[76] + s[224] - s[80]; +gout[n*48+46] += + s[63] - s[135] + s[67] - s[139] + s[71] - s[143]; +gout[n*48+47] += + s[54] + s[144] + s[234] + s[58] + s[148] + s[238] + s[62] + s[152] + s[242]; +}}} +void int2e_ipsrsr1srsr2_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) { +FINT ng[] = {2, 1, 1, 1, 5, 4, 4, 3}; +CINTall_2e_optimizer(opt, ng, atm, natm, bas, nbas, env); +} +CACHE_SIZE_T int2e_ipsrsr1srsr2_cart(double *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {2, 1, 1, 1, 5, 4, 4, 3}; +CINTEnvVars envs; +CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout2e_int2e_ipsrsr1srsr2; +return CINT2e_drv(out, dims, &envs, opt, cache, &c2s_cart_2e1); +} // int2e_ipsrsr1srsr2_cart +CACHE_SIZE_T int2e_ipsrsr1srsr2_sph(double *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {2, 1, 1, 1, 5, 4, 4, 3}; +CINTEnvVars envs; +CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout2e_int2e_ipsrsr1srsr2; +return CINT2e_drv(out, dims, &envs, opt, cache, &c2s_sph_2e1); +} // int2e_ipsrsr1srsr2_sph +CACHE_SIZE_T int2e_ipsrsr1srsr2_spinor(double complex *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +FINT ng[] = {2, 1, 1, 1, 5, 4, 4, 3}; +CINTEnvVars envs; +CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout2e_int2e_ipsrsr1srsr2; +return CINT2e_spinor_drv(out, dims, &envs, opt, cache, &c2s_si_2e1, &c2s_si_2e2); +} // int2e_ipsrsr1srsr2_spinor +ALL_CINT(int2e_ipsrsr1srsr2) +ALL_CINT_FORTRAN_(int2e_ipsrsr1srsr2)/* + * Copyright (C) 2013 Qiming Sun + * + * basic cGTO function + */ + +/* + * No. components of a Cartesian GTO, = (l+1)*(l+2)/2 + */ +FINT CINTlen_cart(const FINT l) +{ + return (l + 1) * (l + 2) / 2; +} + +FINT CINTlen_spinor(const FINT bas_id, const FINT *bas) +{ + if (0 == bas(KAPPA_OF, bas_id)) { + return 4 * bas(ANG_OF, bas_id) + 2; + } else if (bas(KAPPA_OF, bas_id) < 0) { + return 2 * bas(ANG_OF, bas_id) + 2; + } else { + return 2 * bas(ANG_OF, bas_id); + } +} + +/* + * Num. of contracted cartesian GTO = 2j+1 * n_contraction + */ +FINT CINTcgtos_cart(const FINT bas_id, const FINT *bas) +{ + FINT l = bas(ANG_OF, bas_id); + return (l+1)*(l+2)/2 * bas(NCTR_OF, bas_id); +} +FINT CINTcgto_cart(const FINT bas_id, const FINT *bas) +{ + FINT l = bas(ANG_OF, bas_id); + return (l+1)*(l+2)/2 * bas(NCTR_OF, bas_id); +} + +/* + * Num. of contracted spheric GTO = 2j+1 * n_contraction + */ +FINT CINTcgtos_spheric(const FINT bas_id, const FINT *bas) +{ + return (bas(ANG_OF, bas_id) * 2 + 1) * bas(NCTR_OF, bas_id); +} +FINT CINTcgto_spheric(const FINT bas_id, const FINT *bas) +{ + return (bas(ANG_OF, bas_id) * 2 + 1) * bas(NCTR_OF, bas_id); +} + +/* + * Num. of contracted spinor GTO + */ +FINT CINTcgtos_spinor(const FINT bas_id, const FINT *bas) +{ + return CINTlen_spinor(bas_id, bas) * bas(NCTR_OF, bas_id); +} +FINT CINTcgto_spinor(const FINT bas_id, const FINT *bas) +{ + return CINTlen_spinor(bas_id, bas) * bas(NCTR_OF, bas_id); +} + +/* + * tot. primitive atomic spheric GTOs in a shell + */ +FINT CINTtot_pgto_spheric(const FINT *bas, const FINT nbas) +{ + FINT i; + FINT s = 0; + + for (i = 0; i < nbas; i++) { + s += (bas(ANG_OF, i) * 2 + 1) + * bas(NPRIM_OF, i); + } + return s; +} + +/* + * tot. primitive atomic spinors in a shell + */ +FINT CINTtot_pgto_spinor(const FINT *bas, const FINT nbas) +{ + FINT i; + FINT s = 0; + + for (i = 0; i < nbas; i++) { + s += CINTlen_spinor(i, bas) * bas(NPRIM_OF, i); + } + return s; +} + +static FINT tot_cgto_accum(FINT (*f)(), const FINT *bas, const FINT nbas) +{ + FINT i; + FINT s = 0; + + for (i = 0; i < nbas; i++) { + s += (*f)(i, bas); + } + return s; +} +/* + * tot. contracted atomic spheric GTOs in a shell + */ +FINT CINTtot_cgto_spheric(const FINT *bas, const FINT nbas) +{ + return tot_cgto_accum(&CINTcgto_spheric, bas, nbas); +} + +/* + * tot. contracted atomic spinors in a shell + */ +FINT CINTtot_cgto_spinor(const FINT *bas, const FINT nbas) +{ + return tot_cgto_accum(&CINTcgto_spinor, bas, nbas); +} + +/* + * tot. contracted atomic spinors in a shell + */ +FINT CINTtot_cgto_cart(const FINT *bas, const FINT nbas) +{ + return tot_cgto_accum(&CINTcgto_cart, bas, nbas); +} + +static void shells_cgto_offset(FINT (*f)(), FINT ao_loc[], + const FINT *bas, const FINT nbas) +{ + FINT i; + ao_loc[0] = 0; + for (i = 1; i < nbas; i++) { + ao_loc[i] = ao_loc[i-1] + (*f)(i-1, bas); + } +} +/* + * offset of each shell for real spheric GTOs + */ +void CINTshells_cart_offset(FINT ao_loc[], const FINT *bas, const FINT nbas) +{ + shells_cgto_offset(&CINTcgto_cart, ao_loc, bas, nbas); +} + +/* + * offset of each shell for real spheric GTOs + */ +void CINTshells_spheric_offset(FINT ao_loc[], const FINT *bas, const FINT nbas) +{ + shells_cgto_offset(&CINTcgto_spheric, ao_loc, bas, nbas); +} + +/* + * offset of each shell for AO spinors + */ +void CINTshells_spinor_offset(FINT ao_loc[], const FINT *bas, const FINT nbas) +{ + shells_cgto_offset(&CINTcgto_spinor, ao_loc, bas, nbas); +} + +/* + * GTO = x^{nx}y^{ny}z^{nz}e^{-ar^2} + */ +void CINTcart_comp(FINT *nx, FINT *ny, FINT *nz, const FINT lmax) +{ + FINT inc = 0; + FINT lx, ly, lz; + + for (lx = lmax; lx >= 0; lx--) { + for (ly = lmax - lx; ly >= 0; ly--) { + lz = lmax - lx - ly; + nx[inc] = lx; + ny[inc] = ly; + nz[inc] = lz; + inc++; + } + } +} + +/* + * Copyright (C) 2013 Qiming Sun + * + * optimizer for 2e integrals. Note if CINT2e_drv is only called a few + * hundred times, this optimizer cannot really speed up the integration. + */ + +#include +#include +#include +#include + +void CINTinit_int3c1e_EnvVars(CINTEnvVars *envs, FINT *ng, FINT *shls, + FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env); + +void CINTg3c1e_ovlp(double *g, double ai, double aj, double ak, + CINTEnvVars *envs); +void CINTg3c1e_nuc(double *g, double ai, double aj, double ak, double *rijk, + double *cr, double t2, CINTEnvVars *envs); + +void CINTnabla1i_3c1e(double *f, const double *g, + const FINT li, const FINT lj, const FINT lk, + const CINTEnvVars *envs); + +void CINTnabla1j_3c1e(double *f, const double *g, + const FINT li, const FINT lj, const FINT lk, + const CINTEnvVars *envs); + +void CINTnabla1k_3c1e(double *f, const double *g, + const FINT li, const FINT lj, const FINT lk, + const CINTEnvVars *envs); +void CINTx1i_3c1e(double *f, const double *g, const double *ri, + const FINT li, const FINT lj, const FINT lk, + const CINTEnvVars *envs); + +void CINTx1j_3c1e(double *f, const double *g, const double *rj, + const FINT li, const FINT lj, const FINT lk, + const CINTEnvVars *envs); + +void CINTx1k_3c1e(double *f, const double *g, const double *rk, + const FINT li, const FINT lj, const FINT lk, + const CINTEnvVars *envs); + +#define G3C1E_D_I(f, g, li, lj, lk) CINTnabla1i_3c1e(f, g, li, lj, lk, envs) +#define G3C1E_D_J(f, g, li, lj, lk) CINTnabla1j_3c1e(f, g, li, lj, lk, envs) +#define G3C1E_D_K(f, g, li, lj, lk) CINTnabla1k_3c1e(f, g, li, lj, lk, envs) +/* r-R_0, R_0 is (0,0,0) */ +#define G3C1E_R0I(f, g, li, lj, lk) CINTx1i_3c1e(f, g, ri, li, lj, lk, envs) +#define G3C1E_R0J(f, g, li, lj, lk) CINTx1j_3c1e(f, g, rj, li, lj, lk, envs) +#define G3C1E_R0K(f, g, li, lj, lk) CINTx1k_3c1e(f, g, rk, li, lj, lk, envs) +/* r-R_C, R_C is common origin */ +#define G3C1E_RCI(f, g, li, lj, lk) CINTx1i_3c1e(f, g, dri, li, lj, lk, envs) +#define G3C1E_RCJ(f, g, li, lj, lk) CINTx1j_3c1e(f, g, drj, li, lj, lk, envs) +#define G3C1E_RCK(f, g, li, lj, lk) CINTx1k_3c1e(f, g, drk, li, lj, lk, envs) +/* origin from center of each basis */ +#define G3C1E_R_I(f, g, li, lj, lk) f = g + envs->g_stride_i +#define G3C1E_R_J(f, g, li, lj, lk) f = g + envs->g_stride_j +#define G3C1E_R_K(f, g, li, lj, lk) f = g + envs->g_stride_k + +// generate caller to CINTinit_2e_optimizer for each type of function +void CINTinit_2e_optimizer(CINTOpt **opt, FINT *atm, FINT natm, + FINT *bas, FINT nbas, double *env) +{ + CINTOpt *opt0 = (CINTOpt *)malloc(sizeof(CINTOpt)); + opt0->index_xyz_array = NULL; + opt0->non0ctr = NULL; + opt0->sortedidx = NULL; + opt0->nbas = nbas; + opt0->log_max_coeff = NULL; + opt0->pairdata = NULL; + *opt = opt0; +} +void CINTinit_optimizer(CINTOpt **opt, FINT *atm, FINT natm, + FINT *bas, FINT nbas, double *env) +{ + CINTinit_2e_optimizer(opt, atm, natm, bas, nbas, env); +} + +void CINTdel_2e_optimizer(CINTOpt **opt) +{ + CINTOpt *opt0 = *opt; + if (opt0 == NULL) { // when opt is created by CINTno_optimizer + return; + } + + if (opt0->index_xyz_array != NULL) { + free(opt0->index_xyz_array[0]); + free(opt0->index_xyz_array); + } + + if (opt0->non0ctr != NULL) { + free(opt0->sortedidx[0]); + free(opt0->sortedidx); + free(opt0->non0ctr[0]); + free(opt0->non0ctr); + } + + if (opt0->log_max_coeff != NULL) { + free(opt0->log_max_coeff[0]); + free(opt0->log_max_coeff); + } + + CINTdel_pairdata_optimizer(opt0); + + free(opt0); + *opt = NULL; +} +void CINTdel_optimizer(CINTOpt **opt) +{ + CINTdel_2e_optimizer(opt); +} + +void CINTno_optimizer(CINTOpt **opt, FINT *atm, FINT natm, + FINT *bas, FINT nbas, double *env) +{ + *opt = NULL; +} + +static FINT _make_fakebas(FINT *fakebas, FINT *bas, FINT nbas, double *env) +{ + FINT i; + FINT max_l = 0; + for (i = 0; i < nbas; i++) { + max_l = MAX(max_l, bas(ANG_OF,i)); + } + + FINT fakenbas = max_l + 1; + for (i = 0; i < BAS_SLOTS*fakenbas; i++) { + fakebas[i] = 0; + } + // fakebas only initializes ANG_OF, since the others does not + // affect index_xyz + for (i = 0; i <= max_l; i++) { + fakebas[BAS_SLOTS*i+ANG_OF] = i; + } + return max_l; +} +static FINT *_allocate_index_xyz(CINTOpt *opt, FINT max_l, FINT l_allow, FINT order) +{ + FINT i; + FINT cumcart = (l_allow+1) * (l_allow+2) * (l_allow+3) / 6; + size_t ll = max_l + 1; + size_t cc = cumcart; + for (i = 1; i < order; i++) { + ll *= LMAX1; + cc *= cumcart; + } + FINT *buf = malloc(sizeof(FINT) * cc * 3); + FINT **ppbuf = malloc(sizeof(FINT*) * ll); + ppbuf[0] = buf; + for (i = 1; i < ll; i++) { + ppbuf[i] = NULL; + } + opt->index_xyz_array = ppbuf; + return buf; +} +static void gen_idx(CINTOpt *opt, void (*finit)(), void (*findex_xyz)(), + FINT order, FINT l_allow, FINT *ng, + FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) +{ + FINT i, j, k, l, ptr; + FINT fakebas[BAS_SLOTS*LMAX1]; + FINT max_l = _make_fakebas(fakebas, bas, nbas, env); + FINT fakenbas = max_l+1; + // index_xyz bufsize may blow up for large max_l + l_allow = MIN(max_l, l_allow); + FINT *buf = _allocate_index_xyz(opt, max_l, l_allow, order); + + CINTEnvVars envs; + FINT shls[4] = {0,}; + if (order == 2) { + for (i = 0; i <= l_allow; i++) { + for (j = 0; j <= l_allow; j++) { + shls[0] = i; shls[1] = j; + (*finit)(&envs, ng, shls, atm, natm, fakebas, fakenbas, env); + ptr = i*LMAX1 + j; + opt->index_xyz_array[ptr] = buf; + (*findex_xyz)(buf, &envs); + buf += envs.nf * 3; + } } + + } else if (order == 3) { + for (i = 0; i <= l_allow; i++) { + for (j = 0; j <= l_allow; j++) { + for (k = 0; k <= l_allow; k++) { + shls[0] = i; shls[1] = j; shls[2] = k; + (*finit)(&envs, ng, shls, atm, natm, fakebas, fakenbas, env); + ptr = i*LMAX1*LMAX1 + j*LMAX1 + k; + opt->index_xyz_array[ptr] = buf; + (*findex_xyz)(buf, &envs); + buf += envs.nf * 3; + } } } + + } else { + for (i = 0; i <= l_allow; i++) { + for (j = 0; j <= l_allow; j++) { + for (k = 0; k <= l_allow; k++) { + for (l = 0; l <= l_allow; l++) { + shls[0] = i; shls[1] = j; shls[2] = k; shls[3] = l; + (*finit)(&envs, ng, shls, atm, natm, fakebas, fakenbas, env); + ptr = i*LMAX1*LMAX1*LMAX1 + + j*LMAX1*LMAX1 + + k*LMAX1 + + l; + opt->index_xyz_array[ptr] = buf; + (*findex_xyz)(buf, &envs); + buf += envs.nf * 3; + } } } } + } +} + +void CINTall_1e_optimizer(CINTOpt **opt, FINT *ng, + FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) +{ + CINTinit_2e_optimizer(opt, atm, natm, bas, nbas, env); + CINTOpt_set_log_maxc(*opt, atm, natm, bas, nbas, env); + CINTOpt_set_non0coeff(*opt, atm, natm, bas, nbas, env); + gen_idx(*opt, &CINTinit_int1e_EnvVars, &CINTg1e_index_xyz, + 2, ANG_MAX, ng, atm, natm, bas, nbas, env); +} + +void CINTall_2e_optimizer(CINTOpt **opt, FINT *ng, + FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) +{ + CINTinit_2e_optimizer(opt, atm, natm, bas, nbas, env); + CINTOpt_setij(*opt, ng, atm, natm, bas, nbas, env); + CINTOpt_set_non0coeff(*opt, atm, natm, bas, nbas, env); + gen_idx(*opt, &CINTinit_int2e_EnvVars, &CINTg2e_index_xyz, + 4, 6, ng, atm, natm, bas, nbas, env); +} + +void CINTall_3c2e_optimizer(CINTOpt **opt, FINT *ng, + FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) +{ + CINTinit_2e_optimizer(opt, atm, natm, bas, nbas, env); + CINTOpt_setij(*opt, ng, atm, natm, bas, nbas, env); + CINTOpt_set_non0coeff(*opt, atm, natm, bas, nbas, env); + gen_idx(*opt, &CINTinit_int3c2e_EnvVars, &CINTg2e_index_xyz, + 3, 12, ng, atm, natm, bas, nbas, env); +} + +void CINTall_2c2e_optimizer(CINTOpt **opt, FINT *ng, + FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) +{ + CINTinit_2e_optimizer(opt, atm, natm, bas, nbas, env); + CINTOpt_set_log_maxc(*opt, atm, natm, bas, nbas, env); + CINTOpt_set_non0coeff(*opt, atm, natm, bas, nbas, env); + gen_idx(*opt, &CINTinit_int2c2e_EnvVars, &CINTg1e_index_xyz, + 2, ANG_MAX, ng, atm, natm, bas, nbas, env); +} + +void CINTg3c1e_index_xyz(FINT *idx, const CINTEnvVars *envs); +void CINTall_3c1e_optimizer(CINTOpt **opt, FINT *ng, + FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) +{ + CINTinit_2e_optimizer(opt, atm, natm, bas, nbas, env); + CINTOpt_setij(*opt, ng, atm, natm, bas, nbas, env); + CINTOpt_set_non0coeff(*opt, atm, natm, bas, nbas, env); + gen_idx(*opt, &CINTinit_int3c1e_EnvVars, &CINTg3c1e_index_xyz, + 3, 12, ng, atm, natm, bas, nbas, env); +} + +void CINTall_1e_grids_optimizer(CINTOpt **opt, FINT *ng, + FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) +{ + CINTinit_2e_optimizer(opt, atm, natm, bas, nbas, env); + CINTOpt_set_log_maxc(*opt, atm, natm, bas, nbas, env); + CINTOpt_set_non0coeff(*opt, atm, natm, bas, nbas, env); + gen_idx(*opt, &CINTinit_int1e_grids_EnvVars, &CINTg1e_index_xyz, + 2, ANG_MAX, ng, atm, natm, bas, nbas, env); +} + +#ifdef WITH_F12 +void CINTinit_int2e_stg_EnvVars(CINTEnvVars *envs, FINT *ng, FINT *shls, + FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env); +void CINTall_2e_stg_optimizer(CINTOpt **opt, FINT *ng, + FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) +{ + CINTinit_2e_optimizer(opt, atm, natm, bas, nbas, env); + CINTOpt_setij(*opt, ng, atm, natm, bas, nbas, env); + CINTOpt_set_non0coeff(*opt, atm, natm, bas, nbas, env); + gen_idx(*opt, &CINTinit_int2e_stg_EnvVars, &CINTg2e_index_xyz, + 4, 6, ng, atm, natm, bas, nbas, env); +} +#endif + +void CINTOpt_log_max_pgto_coeff(double *log_maxc, double *coeff, FINT nprim, FINT nctr) +{ + FINT i, ip; + double maxc; + for (ip = 0; ip < nprim; ip++) { + maxc = 0; + for (i = 0; i < nctr; i++) { + maxc = MAX(maxc, fabs(coeff[i*nprim+ip])); + } + log_maxc[ip] = approx_log(maxc); + } +} + +void CINTOpt_set_log_maxc(CINTOpt *opt, FINT *atm, FINT natm, + FINT *bas, FINT nbas, double *env) +{ + FINT i, iprim, ictr; + double *ci; + size_t tot_prim = 0; + for (i = 0; i < nbas; i++) { + tot_prim += bas(NPRIM_OF, i); + } + if (tot_prim == 0) { + return; + } + + opt->log_max_coeff = malloc(sizeof(double *) * MAX(nbas, 1)); + double *plog_maxc = malloc(sizeof(double) * tot_prim); + opt->log_max_coeff[0] = plog_maxc; + for (i = 0; i < nbas; i++) { + iprim = bas(NPRIM_OF, i); + ictr = bas(NCTR_OF, i); + ci = env + bas(PTR_COEFF, i); + opt->log_max_coeff[i] = plog_maxc; + CINTOpt_log_max_pgto_coeff(plog_maxc, ci, iprim, ictr); + plog_maxc += iprim; + } +} + +FINT CINTset_pairdata(PairData *pairdata, double *ai, double *aj, double *ri, double *rj, + double *log_maxci, double *log_maxcj, + FINT li_ceil, FINT lj_ceil, FINT iprim, FINT jprim, + double rr_ij, double expcutoff, double *env) +{ + FINT ip, jp, n; + double aij, eij, cceij, wj; + // Normally + // (aj*d/sqrt(aij)+1)^li * (ai*d/sqrt(aij)+1)^lj + // * pi^1.5/aij^{(li+lj+3)/2} * exp(-ai*aj/aij*rr_ij) + // is a good approximation for overlap integrals. + // <~ (aj*d/aij+1/sqrt(aij))^li * (ai*d/aij+1/sqrt(aij))^lj * (pi/aij)^1.5 + // <~ (d+1/sqrt(aij))^(li+lj) * (pi/aij)^1.5 + aij = ai[iprim-1] + aj[jprim-1]; + double log_rr_ij = 1.7 - 1.5 * approx_log(aij); + int lij = li_ceil + lj_ceil; + if (lij > 0) { + double dist_ij = sqrt(rr_ij); + double omega = env[PTR_RANGE_OMEGA]; + if (omega < 0) { + double r_guess = 8.; + double omega2 = omega * omega; + double theta = omega2 / (omega2 + aij); + log_rr_ij += lij * approx_log(dist_ij + theta*r_guess + 1.); + } else { + log_rr_ij += lij * approx_log(dist_ij + 1.); + } + } + PairData *pdata; + + FINT empty = 1; + for (n = 0, jp = 0; jp < jprim; jp++) { + for (ip = 0; ip < iprim; ip++, n++) { + aij = 1/(ai[ip] + aj[jp]); + eij = rr_ij * ai[ip] * aj[jp] * aij; + cceij = eij - log_rr_ij - log_maxci[ip] - log_maxcj[jp]; + pdata = pairdata + n; + pdata->cceij = cceij; + if (cceij < expcutoff) { + empty = 0; + wj = aj[jp] * aij; + pdata->rij[0] = ri[0] + wj * (rj[0]-ri[0]); + pdata->rij[1] = ri[1] + wj * (rj[1]-ri[1]); + pdata->rij[2] = ri[2] + wj * (rj[2]-ri[2]); + pdata->eij = exp(-eij); + } else { + pdata->rij[0] = 1e18; + pdata->rij[1] = 1e18; + pdata->rij[2] = 1e18; + pdata->eij = 0; + } + } + } + return empty; +} + +void CINTOpt_setij(CINTOpt *opt, FINT *ng, + FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) +{ + FINT i, j, ip, jp; + FINT iprim, jprim, li, lj; + double *ai, *aj, *ri, *rj; + double expcutoff; + if (env[PTR_EXPCUTOFF] == 0) { + expcutoff = EXPCUTOFF; + } else { + expcutoff = MAX(MIN_EXPCUTOFF, env[PTR_EXPCUTOFF]); + } + + if (opt->log_max_coeff == NULL) { + CINTOpt_set_log_maxc(opt, atm, natm, bas, nbas, env); + } + double **log_max_coeff = opt->log_max_coeff; + double *log_maxci, *log_maxcj; + + size_t tot_prim = 0; + for (i = 0; i < nbas; i++) { + tot_prim += bas(NPRIM_OF, i); + } + if (tot_prim == 0 || tot_prim > MAX_PGTO_FOR_PAIRDATA) { + return; + } + opt->pairdata = malloc(sizeof(PairData *) * MAX(nbas * nbas, 1)); + PairData *pdata = malloc(sizeof(PairData) * tot_prim * tot_prim); + opt->pairdata[0] = pdata; + + FINT ijkl_inc; + if ((ng[IINC]+ng[JINC]) > (ng[KINC]+ng[LINC])) { + ijkl_inc = ng[IINC] + ng[JINC]; + } else { + ijkl_inc = ng[KINC] + ng[LINC]; + } + + FINT empty; + double rr; + PairData *pdata0; + for (i = 0; i < nbas; i++) { + ri = env + atm(PTR_COORD,bas(ATOM_OF,i)); + ai = env + bas(PTR_EXP,i); + iprim = bas(NPRIM_OF,i); + li = bas(ANG_OF,i); + log_maxci = log_max_coeff[i]; + + for (j = 0; j <= i; j++) { + rj = env + atm(PTR_COORD,bas(ATOM_OF,j)); + aj = env + bas(PTR_EXP,j); + jprim = bas(NPRIM_OF,j); + lj = bas(ANG_OF,j); + log_maxcj = log_max_coeff[j]; + rr = (ri[0]-rj[0])*(ri[0]-rj[0]) + + (ri[1]-rj[1])*(ri[1]-rj[1]) + + (ri[2]-rj[2])*(ri[2]-rj[2]); + + empty = CINTset_pairdata(pdata, ai, aj, ri, rj, log_maxci, log_maxcj, + li+ijkl_inc, lj, iprim, jprim, rr, expcutoff, env); + if (i == 0 && j == 0) { + opt->pairdata[0] = pdata; + pdata += iprim * jprim; + } else if (!empty) { + opt->pairdata[i*nbas+j] = pdata; + pdata += iprim * jprim; + if (i != j) { + opt->pairdata[j*nbas+i] = pdata; + pdata0 = opt->pairdata[i*nbas+j]; + // transpose pairdata + for (ip = 0; ip < iprim; ip++) { + for (jp = 0; jp < jprim; jp++, pdata++) { + memcpy(pdata, pdata0+jp*iprim+ip, + sizeof(PairData)); + } } + } + } else { + opt->pairdata[i*nbas+j] = NOVALUE; + opt->pairdata[j*nbas+i] = NOVALUE; + } + } + } +} + +void CINTdel_pairdata_optimizer(CINTOpt *cintopt) +{ + if (cintopt != NULL && cintopt->pairdata != NULL) { + free(cintopt->pairdata[0]); + free(cintopt->pairdata); + cintopt->pairdata = NULL; + } +} + +void CINTOpt_non0coeff_byshell(FINT *sortedidx, FINT *non0ctr, double *ci, + FINT iprim, FINT ictr) +{ + FINT ip, j, k, kp; + FINT zeroidx[ictr]; + for (ip = 0; ip < iprim; ip++) { + for (j = 0, k = 0, kp = 0; j < ictr; j++) { + if (ci[iprim*j+ip] != 0) { + sortedidx[k] = j; + k++; + } else { + zeroidx[kp] = j; + kp++; + } + } +// Append the index of zero-coeff to sortedidx for function CINTprim_to_ctr_0 + for (j = 0; j < kp; j++) { + sortedidx[k+j] = zeroidx[j]; + } + non0ctr[ip] = k; + sortedidx += ictr; + } +} + +void CINTOpt_set_non0coeff(CINTOpt *opt, FINT *atm, FINT natm, + FINT *bas, FINT nbas, double *env) +{ + FINT i, iprim, ictr; + double *ci; + size_t tot_prim = 0; + size_t tot_prim_ctr = 0; + for (i = 0; i < nbas; i++) { + tot_prim += bas(NPRIM_OF, i); + tot_prim_ctr += bas(NPRIM_OF, i) * bas(NCTR_OF,i); + } + if (tot_prim == 0) { + return; + } + + opt->non0ctr = malloc(sizeof(FINT *) * MAX(nbas, 1)); + opt->sortedidx = malloc(sizeof(FINT *) * MAX(nbas, 1)); + FINT *pnon0ctr = malloc(sizeof(FINT) * tot_prim); + FINT *psortedidx = malloc(sizeof(FINT) * tot_prim_ctr); + opt->non0ctr[0] = pnon0ctr; + opt->sortedidx[0] = psortedidx; + for (i = 0; i < nbas; i++) { + iprim = bas(NPRIM_OF, i); + ictr = bas(NCTR_OF, i); + ci = env + bas(PTR_COEFF, i); + opt->non0ctr[i] = pnon0ctr; + opt->sortedidx[i] = psortedidx; + CINTOpt_non0coeff_byshell(psortedidx, pnon0ctr, ci, iprim, ictr); + pnon0ctr += iprim; + psortedidx += iprim * ictr; + } +} +/* + * Copyright (C) 2013 Qiming Sun + * + */ + +#include +#include +#include + +void CINTrys_roots(int nroots, double x, double *u, double *w); +void CINTsr_rys_roots(int nroots, double x, double lower, double *u, double *w); +void CINTstg_roots(int nroots, double ta, double ua, double* rr, double* ww); +int CINTsr_rys_polyfits(int nroots, double x, double lower, double *u, double *w); + +int CINTrys_schmidt(int nroots, double x, double lower, double *roots, double *weights); +int CINTlrys_schmidt(int nroots, double x, double lower, double *roots, double *weights); +int CINTrys_laguerre(int n, double x, double lower, double *roots, double *weights); +int CINTlrys_laguerre(int n, double x, double lower, double *roots, double *weights) {}; +int CINTrys_jacobi(int n, double x, double lower, double *roots, double *weights){} +int CINTlrys_jacobi(int n, double x, double lower, double *roots, double *weights){} +#ifdef HAVE_QUADMATH_H +int CINTqrys_schmidt(int nroots, double x, double lower, double *roots, double *weights); +int CINTqrys_laguerre(int n, double x, double lower, double *roots, double *weights){}; +int CINTqrys_jacobi(int n, double x, double lower, double *roots, double *weights){}; +#else +#define CINTqrys_schmidt CINTlrys_schmidt +#define CINTqrys_laguerre CINTlrys_laguerre +#define CINTqrys_jacobi CINTlrys_jacobi +#endif + +void gamma_inc_like(double *f, double t, int m){} +void lgamma_inc_like(long double *f, long double t, int m){} +//void fmt1_gamma_inc_like(double *f, double t, int m); +//void fmt1_lgamma_inc_like(long double *f, long double t, int m); +void fmt_erfc_like(double *f, double t, double lower, int m){} +void fmt1_erfc_like(double *f, double t, double lower, int m); +void fmt_lerfc_like(long double *f, long double t, long double lower, int m){} +void fmt1_lerfc_like(long double *f, long double t, long double lower, int m); +#ifdef HAVE_QUADMATH_H +void qgamma_inc_like(__float128 *f, __float128 t, int m){} +void fmt_qerfc_like(__float128 *f, __float128 t, __float128 lower, int m){} +void fmt1_qerfc_like(__float128 *f, __float128 t, __float128 lower, int m); +#else +#define qgamma_inc_like lgamma_inc_like +#define fmt_qerfc_like fmt_lerfc_like +#define fmt1_qerfc_like fmt1_lerfc_like +#endif + +// FIXME: +// short-range Coulomb kernel is numerically very instable when the integrals +// are close to zero (x*lower**2 > 40). Use this cutoff as a temporary solution +// to avoid the numerical issue in sr_rys_roots +#define EXPCUTOFF_SR 40 + +void CINTinit_int1e_EnvVars(CINTEnvVars *envs, FINT *ng, FINT *shls, + FINT *atm, FINT natm, + FINT *bas, FINT nbas, double *env) +{ + envs->natm = natm; + envs->nbas = nbas; + envs->atm = atm; + envs->bas = bas; + envs->env = env; + envs->shls = shls; + + const FINT i_sh = shls[0]; + const FINT j_sh = shls[1]; + envs->i_l = bas(ANG_OF, i_sh); + envs->j_l = bas(ANG_OF, j_sh); + envs->x_ctr[0] = bas(NCTR_OF, i_sh); + envs->x_ctr[1] = bas(NCTR_OF, j_sh); + envs->nfi = (envs->i_l+1)*(envs->i_l+2)/2; + envs->nfj = (envs->j_l+1)*(envs->j_l+2)/2; + envs->nf = envs->nfi * envs->nfj; + envs->common_factor = 1; + if (env[PTR_EXPCUTOFF] == 0) { + envs->expcutoff = EXPCUTOFF; + } else { + envs->expcutoff = MAX(MIN_EXPCUTOFF, env[PTR_EXPCUTOFF]); + } + + envs->li_ceil = envs->i_l + ng[IINC]; + envs->lj_ceil = envs->j_l + ng[JINC]; + envs->ri = env + atm(PTR_COORD, bas(ATOM_OF, i_sh)); + envs->rj = env + atm(PTR_COORD, bas(ATOM_OF, j_sh)); + + envs->gbits = ng[GSHIFT]; + envs->ncomp_e1 = ng[POS_E1]; + envs->ncomp_tensor = ng[TENSOR]; + if (ng[SLOT_RYS_ROOTS] > 0) { + envs->nrys_roots = ng[SLOT_RYS_ROOTS]; + } else { + envs->nrys_roots = (envs->li_ceil + envs->lj_ceil)/2 + 1; + } + + FINT dli, dlj; + FINT ibase = envs->li_ceil > envs->lj_ceil; + if (ibase) { + dli = envs->li_ceil + envs->lj_ceil + 1; + dlj = envs->lj_ceil + 1; + envs->rirj[0] = envs->ri[0] - envs->rj[0]; + envs->rirj[1] = envs->ri[1] - envs->rj[1]; + envs->rirj[2] = envs->ri[2] - envs->rj[2]; + } else { + dli = envs->li_ceil + 1; + dlj = envs->li_ceil + envs->lj_ceil + 1; + envs->rirj[0] = envs->rj[0] - envs->ri[0]; + envs->rirj[1] = envs->rj[1] - envs->ri[1]; + envs->rirj[2] = envs->rj[2] - envs->ri[2]; + } + envs->g_stride_i = envs->nrys_roots; + envs->g_stride_j = envs->nrys_roots * dli; + envs->g_size = envs->nrys_roots * dli * dlj; + envs->g_stride_k = envs->g_size; + envs->g_stride_l = envs->g_size; + + assert(i_sh < SHLS_MAX); + assert(j_sh < SHLS_MAX); + assert(envs->i_l < ANG_MAX); + assert(envs->j_l < ANG_MAX); + assert(bas(ATOM_OF,i_sh) >= 0); + assert(bas(ATOM_OF,j_sh) >= 0); + assert(bas(ATOM_OF,i_sh) < natm); + assert(bas(ATOM_OF,j_sh) < natm); + assert(envs->nrys_roots < MXRYSROOTS); +} + +void CINTg1e_index_xyz(FINT *idx, CINTEnvVars *envs) +{ + const FINT i_l = envs->i_l; + const FINT j_l = envs->j_l; + const FINT nfi = envs->nfi; + const FINT nfj = envs->nfj; + const FINT di = envs->g_stride_i; + const FINT dj = envs->g_stride_j; + FINT i, j, n; + FINT ofx, ofjx; + FINT ofy, ofjy; + FINT ofz, ofjz; + FINT i_nx[CART_MAX], i_ny[CART_MAX], i_nz[CART_MAX]; + FINT j_nx[CART_MAX], j_ny[CART_MAX], j_nz[CART_MAX]; + + CINTcart_comp(i_nx, i_ny, i_nz, i_l); + CINTcart_comp(j_nx, j_ny, j_nz, j_l); + + ofx = 0; + ofy = envs->g_size; + ofz = envs->g_size * 2; + n = 0; + for (j = 0; j < nfj; j++) { + ofjx = ofx + dj * j_nx[j]; + ofjy = ofy + dj * j_ny[j]; + ofjz = ofz + dj * j_nz[j]; + for (i = 0; i < nfi; i++) { + idx[n+0] = ofjx + di * i_nx[i]; + idx[n+1] = ofjy + di * i_ny[i]; + idx[n+2] = ofjz + di * i_nz[i]; + n += 3; + } + } +} + +FINT CINTg1e_ovlp(double *g, CINTEnvVars *envs) +{ + double *gx = g; + double *gy = g + envs->g_size; + double *gz = g + envs->g_size * 2; + double aij = envs->ai[0] + envs->aj[0]; + + gx[0] = 1; + gy[0] = 1; + gz[0] = envs->fac[0] * SQRTPI*M_PI / (aij * sqrt(aij)); + + FINT nmax = envs->li_ceil + envs->lj_ceil; + if (nmax == 0) { + return 1; + } + + double *rij = envs->rij; + double *rirj = envs->rirj; + FINT lj, di, dj; + FINT i, j, n, ptr; + double *rx; + if (envs->li_ceil > envs->lj_ceil) { + // li = envs->li_ceil; + lj = envs->lj_ceil; + di = envs->g_stride_i; + dj = envs->g_stride_j; + rx = envs->ri; + } else { + // li = envs->lj_ceil; + lj = envs->li_ceil; + di = envs->g_stride_j; + dj = envs->g_stride_i; + rx = envs->rj; + } + double rijrx[3]; + rijrx[0] = rij[0] - rx[0]; + rijrx[1] = rij[1] - rx[1]; + rijrx[2] = rij[2] - rx[2]; + + gx[di] = rijrx[0] * gx[0]; + gy[di] = rijrx[1] * gy[0]; + gz[di] = rijrx[2] * gz[0]; + + double aij2 = .5 / aij; + for (i = 1; i < nmax; i++) { + gx[(i+1)*di] = i * aij2 * gx[(i-1)*di] + rijrx[0] * gx[i*di]; + gy[(i+1)*di] = i * aij2 * gy[(i-1)*di] + rijrx[1] * gy[i*di]; + gz[(i+1)*di] = i * aij2 * gz[(i-1)*di] + rijrx[2] * gz[i*di]; + } + + for (j = 1; j <= lj; j++) { + ptr = dj * j; + for (i = 0, n = ptr; i <= nmax-j; i++, n+=di) { + gx[n] = gx[n+di-dj] + rirj[0] * gx[n-dj]; + gy[n] = gy[n+di-dj] + rirj[1] * gy[n-dj]; + gz[n] = gz[n+di-dj] + rirj[2] * gz[n-dj]; + } + } + return 1; +} + +/* + * Calculate temporary parameter tau for nuclear charge distribution. + * The charge parameter zeta is defined as rho(r) = Norm * exp(-zeta*r^2) + */ +double CINTnuc_mod(double aij, FINT nuc_id, FINT *atm, double *env) +{ + double zeta; + if (nuc_id < 0) { + zeta = env[PTR_RINV_ZETA]; + } else if (atm(NUC_MOD_OF, nuc_id) == GAUSSIAN_NUC) { + zeta = env[atm(PTR_ZETA, nuc_id)]; + } else { + zeta = 0; + } + + if (zeta > 0) { + return sqrt(zeta / (aij + zeta)); + } else { + return 1; + } +} + +FINT CINTg1e_nuc(double *g, CINTEnvVars *envs, FINT nuc_id) +{ + FINT nrys_roots = envs->nrys_roots; + FINT *atm = envs->atm; + double *env = envs->env; + double *rij = envs->rij; + double *gx = g; + double *gy = g + envs->g_size; + double *gz = g + envs->g_size * 2; + double u[MXRYSROOTS]; + double *w = gz; + double *cr; + FINT i, j, n; + double crij[3]; + double x, fac1; + double aij = envs->ai[0] + envs->aj[0]; + double tau = CINTnuc_mod(aij, nuc_id, atm, env); + + if (nuc_id < 0) { + fac1 = 2*M_PI * envs->fac[0] * tau / aij; + cr = env + PTR_RINV_ORIG; + } else if (atm(NUC_MOD_OF, nuc_id) == FRAC_CHARGE_NUC) { + fac1 = 2*M_PI * -env[atm[PTR_FRAC_CHARGE+nuc_id*ATM_SLOTS]] * envs->fac[0] * tau / aij; + cr = env + atm(PTR_COORD, nuc_id); + } else { + fac1 = 2*M_PI * -fabs(atm[CHARGE_OF+nuc_id*ATM_SLOTS]) * envs->fac[0] * tau / aij; + cr = env + atm(PTR_COORD, nuc_id); + } + crij[0] = cr[0] - rij[0]; + crij[1] = cr[1] - rij[1]; + crij[2] = cr[2] - rij[2]; + x = aij * tau * tau * SQUARE(crij); + CINTrys_roots(nrys_roots, x, u, w); + + for (i = 0; i < nrys_roots; i++) { + gx[i] = 1; + gy[i] = 1; + gz[i] *= fac1; + } + FINT nmax = envs->li_ceil + envs->lj_ceil; + if (nmax == 0) { + return 1; + } + + double *p0x, *p0y, *p0z; + double *p1x, *p1y, *p1z; + double *p2x, *p2y, *p2z; + FINT lj, di, dj; + double *rx; + if (envs->li_ceil > envs->lj_ceil) { + // li = envs->li_ceil; + lj = envs->lj_ceil; + di = envs->g_stride_i; + dj = envs->g_stride_j; + rx = envs->ri; + } else { + // li = envs->lj_ceil; + lj = envs->li_ceil; + di = envs->g_stride_j; + dj = envs->g_stride_i; + rx = envs->rj; + } + double rijrx = rij[0] - rx[0]; + double rijry = rij[1] - rx[1]; + double rijrz = rij[2] - rx[2]; + double aij2 = 0.5 / aij; + double ru, rt, r0, r1, r2; + + p0x = gx + di; + p0y = gy + di; + p0z = gz + di; + p1x = gx - di; + p1y = gy - di; + p1z = gz - di; + for (n = 0; n < nrys_roots; n++) { + ru = tau * tau * u[n] / (1 + u[n]); + rt = aij2 - aij2 * ru; + r0 = rijrx + ru * crij[0]; + r1 = rijry + ru * crij[1]; + r2 = rijrz + ru * crij[2]; + + p0x[n] = r0 * gx[n]; + p0y[n] = r1 * gy[n]; + p0z[n] = r2 * gz[n]; + for (i = 1; i < nmax; i++) { + p0x[n+i*di] = i * rt * p1x[n+i*di] + r0 * gx[n+i*di]; + p0y[n+i*di] = i * rt * p1y[n+i*di] + r1 * gy[n+i*di]; + p0z[n+i*di] = i * rt * p1z[n+i*di] + r2 * gz[n+i*di]; + } + } + + double rirjx = envs->rirj[0]; + double rirjy = envs->rirj[1]; + double rirjz = envs->rirj[2]; + for (j = 1; j <= lj; j++) { + p0x = gx + j * dj; + p0y = gy + j * dj; + p0z = gz + j * dj; + p1x = p0x - dj; + p1y = p0y - dj; + p1z = p0z - dj; + p2x = p1x + di; + p2y = p1y + di; + p2z = p1z + di; + for (i = 0; i <= nmax - j; i++) { + for (n = 0; n < nrys_roots; n++) { + p0x[n+i*di] = p2x[n+i*di] + rirjx * p1x[n+i*di]; + p0y[n+i*di] = p2y[n+i*di] + rirjy * p1y[n+i*di]; + p0z[n+i*di] = p2z[n+i*di] + rirjz * p1z[n+i*di]; + } } + } + return 1; +} + +void CINTnabla1i_1e(double *f, double *g, + FINT li, FINT lj, FINT lk, CINTEnvVars *envs) +{ + const FINT dj = envs->g_stride_j; + const FINT dk = envs->g_stride_k; + const double ai2 = -2 * envs->ai[0]; + FINT i, j, k, ptr; + const double *gx = g; + const double *gy = g + envs->g_size; + const double *gz = g + envs->g_size * 2; + double *fx = f; + double *fy = f + envs->g_size; + double *fz = f + envs->g_size * 2; + + for (k = 0; k <= lk; k++) { + for (j = 0; j <= lj; j++) { + ptr = dj * j + dk * k; + //f(...,0,...) = -2*ai*g(...,1,...) + fx[ptr] = ai2 * gx[ptr+1]; + fy[ptr] = ai2 * gy[ptr+1]; + fz[ptr] = ai2 * gz[ptr+1]; + //f(...,i,...) = i*g(...,i-1,...)-2*ai*g(...,i+1,...) + for (i = 1; i <= li; i++) { + fx[ptr+i] = i * gx[ptr+i-1] + ai2 * gx[ptr+i+1]; + fy[ptr+i] = i * gy[ptr+i-1] + ai2 * gy[ptr+i+1]; + fz[ptr+i] = i * gz[ptr+i-1] + ai2 * gz[ptr+i+1]; + } + } } +} + +void CINTnabla1j_1e(double *f, double *g, + FINT li, FINT lj, FINT lk, CINTEnvVars *envs) +{ + const FINT dj = envs->g_stride_j; + const FINT dk = envs->g_stride_k; + const double aj2 = -2 * envs->aj[0]; + FINT i, j, k, ptr; + const double *gx = g; + const double *gy = g + envs->g_size; + const double *gz = g + envs->g_size * 2; + double *fx = f; + double *fy = f + envs->g_size; + double *fz = f + envs->g_size * 2; + + for (k = 0; k <= lk; k++) { + ptr = dk * k; + //f(...,0,...) = -2*aj*g(...,1,...) + for (i = ptr; i <= ptr+li; i++) { + fx[i] = aj2 * gx[i+dj]; + fy[i] = aj2 * gy[i+dj]; + fz[i] = aj2 * gz[i+dj]; + } + //f(...,j,...) = j*g(...,j-1,...)-2*aj*g(...,j+1,...) + for (j = 1; j <= lj; j++) { + ptr = dj * j + dk * k; + for (i = ptr; i <= ptr+li; i++) { + fx[i] = j * gx[i-dj] + aj2 * gx[i+dj]; + fy[i] = j * gy[i-dj] + aj2 * gy[i+dj]; + fz[i] = j * gz[i-dj] + aj2 * gz[i+dj]; + } + } + } +} + +/* + * ( ij | \nabla k ) + */ +void CINTnabla1k_1e(double *f, double *g, + FINT li, FINT lj, FINT lk, CINTEnvVars *envs) +{ + const FINT dj = envs->g_stride_j; + const FINT dk = envs->g_stride_k; + const double ak2 = -2 * envs->ak[0]; + FINT i, j, k, ptr; + const double *gx = g; + const double *gy = g + envs->g_size; + const double *gz = g + envs->g_size * 2; + double *fx = f; + double *fy = f + envs->g_size; + double *fz = f + envs->g_size * 2; + + for (j = 0; j <= lj; j++) { + ptr = dj * j; + for (i = ptr; i <= ptr+li; i++) { + fx[i] = ak2 * gx[i+dk]; + fy[i] = ak2 * gy[i+dk]; + fz[i] = ak2 * gz[i+dk]; + } + } + for (k = 1; k <= lk; k++) { + for (j = 0; j <= lj; j++) { + ptr = dj * j + dk * k; + for (i = ptr; i <= ptr+li; i++) { + fx[i] = k * gx[i-dk] + ak2 * gx[i+dk]; + fy[i] = k * gy[i-dk] + ak2 * gy[i+dk]; + fz[i] = k * gz[i-dk] + ak2 * gz[i+dk]; + } + } + } +} + +/* + * ( x^1 i j | k ) + * ri is the shift from the center R_O to the center of |i> + * r - R_O = (r-R_i) + ri, ri = R_i - R_O + */ +void CINTx1i_1e(double *f, double *g, double ri[3], + FINT li, FINT lj, FINT lk, CINTEnvVars *envs) +{ + FINT i, j, k, ptr; + const FINT dj = envs->g_stride_j; + const FINT dk = envs->g_stride_k; + const double *gx = g; + const double *gy = g + envs->g_size; + const double *gz = g + envs->g_size * 2; + double *fx = f; + double *fy = f + envs->g_size; + double *fz = f + envs->g_size * 2; + + for (k = 0; k <= lk; k++) { + for (j = 0; j <= lj; j++) { + ptr = dj * j + dk * k; + for (i = ptr; i <= ptr+li; i++) { + fx[i] = gx[i+1] + ri[0] * gx[i]; + fy[i] = gy[i+1] + ri[1] * gy[i]; + fz[i] = gz[i+1] + ri[2] * gz[i]; + } + } } +} + +void CINTx1j_1e(double *f, double *g, double rj[3], + FINT li, FINT lj, FINT lk, CINTEnvVars *envs) +{ + FINT i, j, k, ptr; + const FINT dj = envs->g_stride_j; + const FINT dk = envs->g_stride_k; + const double *gx = g; + const double *gy = g + envs->g_size; + const double *gz = g + envs->g_size * 2; + double *fx = f; + double *fy = f + envs->g_size; + double *fz = f + envs->g_size * 2; + + for (k = 0; k <= lk; k++) { + for (j = 0; j <= lj; j++) { + ptr = dj * j + dk * k; + for (i = ptr; i <= ptr+li; i++) { + fx[i] = gx[i+dj] + rj[0] * gx[i]; + fy[i] = gy[i+dj] + rj[1] * gy[i]; + fz[i] = gz[i+dj] + rj[2] * gz[i]; + } + } } +} + +void CINTx1k_1e(double *f, double *g, double *rk, + FINT li, FINT lj, FINT lk, CINTEnvVars *envs) +{ + FINT i, j, k, ptr; + const FINT dj = envs->g_stride_j; + const FINT dk = envs->g_stride_k; + const double *gx = g; + const double *gy = g + envs->g_size; + const double *gz = g + envs->g_size * 2; + double *fx = f; + double *fy = f + envs->g_size; + double *fz = f + envs->g_size * 2; + + for (k = 0; k <= lk; k++) { + for (j = 0; j <= lj; j++) { + ptr = dj * j + dk * k; + for (i = ptr; i <= ptr+li; i++) { + fx[i] = gx[i+dk] + rk[0] * gx[i]; + fy[i] = gy[i+dk] + rk[1] * gy[i]; + fz[i] = gz[i+dk] + rk[2] * gz[i]; + } + } } +} + +/* + * gc contracted GTO integral + * nf number of primitive integral + * gp primitive GTO integral + * inc increment of gp + * shl nth shell + * ip ith-1 primitive GTO + */ +void CINTprim_to_ctr(double *gc, FINT nf, double *gp, + FINT inc, FINT nprim, FINT nctr, double *coeff) +{ + FINT n, i, k; + double *pgc = gc; + double c; + + for (i = 0; i < inc; i++) { + //dger(nf, nctr, 1.d0, gp(i+1), inc, env(ptr), nprim, gc(1,i*nctr+1), nf) + for (n = 0; n < nctr; n++) { + c = coeff[nprim*n]; + if (c != 0) { + for (k = 0; k < nf; k++) { + pgc[k] += c * gp[k*inc+i]; + } + } + // next cgto block + pgc += nf; + } + } +} + +void CINTprim_to_ctr_0(double *gc, double *gp, double *coeff, size_t nf, + FINT nprim, FINT nctr, FINT non0ctr, FINT *sortedidx) +{ + FINT i; + size_t n; + double c0; + + for (i = 0; i < nctr; i++) { + c0 = coeff[nprim* i]; + for (n = 0; n < nf; n++) { + gc[nf*i+n] = c0 * gp[n]; + } + } +} + +void CINTprim_to_ctr_1(double *gc, double *gp, double *coeff, size_t nf, + FINT nprim, FINT nctr, FINT non0ctr, FINT *sortedidx) +{ + FINT i, j; + size_t n; + double c0; + + for (i = 0; i < non0ctr; i++) { + c0 = coeff[nprim*sortedidx[i]]; + j = sortedidx[i]; + for (n = 0; n < nf; n++) { + gc[nf*j+n] += c0 * gp[n]; + } + } +} + +/* + * to optimize memory copy in cart2sph.c, remove the common factor for s + * and p function in cart2sph + */ +double CINTcommon_fac_sp(FINT l) +{ + switch (l) { + case 0: return 0.282094791773878143; + case 1: return 0.488602511902919921; + default: return 1; + } +} +/* + * Copyright (C) 2013- Qiming Sun + * + * basic cGTO integrals + */ + +#include +#include + +#define PRIM2CTR0(ctrsymb, gp, ngp) \ + if (ctrsymb##_ctr > 1) {\ + if (*ctrsymb##empty) { \ + CINTprim_to_ctr_0(gctr##ctrsymb, gp, c##ctrsymb+ctrsymb##p, \ + ngp, ctrsymb##_prim, ctrsymb##_ctr, \ + non0ctr##ctrsymb[ctrsymb##p], \ + non0idx##ctrsymb+ctrsymb##p*ctrsymb##_ctr); \ + } else { \ + CINTprim_to_ctr_1(gctr##ctrsymb, gp, c##ctrsymb+ctrsymb##p, \ + ngp, ctrsymb##_prim, ctrsymb##_ctr, \ + non0ctr##ctrsymb[ctrsymb##p], \ + non0idx##ctrsymb+ctrsymb##p*ctrsymb##_ctr); \ + } \ + } \ + *ctrsymb##empty = 0 + +static void make_g1e_gout(double *gout, double *g, FINT *idx, + CINTEnvVars *envs, FINT empty, FINT int1e_type); + + + + + + + + + + + + + + + + + +ALL_CINT(int1e_ovlp); +ALL_CINT(int1e_nuc); +ALL_CINT_FORTRAN_(int1e_ovlp); +ALL_CINT_FORTRAN_(int1e_nuc); +/* + * Copyright (C) 2013 Qiming Sun + * + * blas-like functions + */ + +#include +#include + +#define OF_CMPLX 2 + +void CINTdset0(FINT n, double *x) +{ + FINT i; + for (i = 0; i < n; i++) { + x[i] = 0; + } +} + +/* + * v = a * x + y + */ +void CINTdaxpy2v(FINT n, double a, double *x, double *y, double *v) +{ + //cblas_dcopy(n, y, 1, v, 1); + //cblas_daxpy(n, a, x, 1, v, 1); + FINT i; + for (i = 0; i < n; i++) { + v[i] = a * x[i] + y[i]; + } +} + +/* + * a[m,n] -> a_t[n,m] + */ +void CINTdmat_transpose(double *a_t, double *a, FINT m, FINT n) +{ + FINT i, j, k; + + for (j = 0; j < n-3; j+=4) { +#pragma GCC ivdep + for (i = 0; i < m; i++) { + a_t[(j+0)*m+i] = a[i*n+j+0]; + a_t[(j+1)*m+i] = a[i*n+j+1]; + a_t[(j+2)*m+i] = a[i*n+j+2]; + a_t[(j+3)*m+i] = a[i*n+j+3]; + } + } + + switch (n-j) { + case 1: +#pragma GCC ivdep + for (i = 0; i < m; i++) { + a_t[j*m+i] = a[i*n+j]; + } + break; + case 2: +#pragma GCC ivdep + for (i = 0; i < m; i++) { + a_t[(j+0)*m+i] = a[i*n+j+0]; + a_t[(j+1)*m+i] = a[i*n+j+1]; + } + break; + case 3: +#pragma GCC ivdep + for (i = 0; i < m; i++) { + a_t[(j+0)*m+i] = a[i*n+j+0]; + a_t[(j+1)*m+i] = a[i*n+j+1]; + a_t[(j+2)*m+i] = a[i*n+j+2]; + } + break; + } +} + +/* + * a_t[n,m] += a[m,n] + */ +void CINTdplus_transpose(double *a_t, double *a, FINT m, FINT n) +{ + FINT i, j, k; + + for (j = 0; j < n-3; j+=4) { +#pragma GCC ivdep + for (i = 0; i < m; i++) { + a_t[(j+0)*m+i] += a[i*n+j+0]; + a_t[(j+1)*m+i] += a[i*n+j+1]; + a_t[(j+2)*m+i] += a[i*n+j+2]; + a_t[(j+3)*m+i] += a[i*n+j+3]; + } + } + + switch (n-j) { + case 1: +#pragma GCC ivdep + for (i = 0; i < m; i++) { + a_t[j*m+i] += a[i*n+j]; + } + break; + case 2: +#pragma GCC ivdep + for (i = 0; i < m; i++) { + a_t[(j+0)*m+i] += a[i*n+j+0]; + a_t[(j+1)*m+i] += a[i*n+j+1]; + } + break; + case 3: +#pragma GCC ivdep + for (i = 0; i < m; i++) { + a_t[(j+0)*m+i] += a[i*n+j+0]; + a_t[(j+1)*m+i] += a[i*n+j+1]; + a_t[(j+2)*m+i] += a[i*n+j+2]; + } + break; + } +} + +/* + * a[m,n] -> a_t[n,m] + */ +void CINTzmat_transpose(double complex *a_t, double complex *a, FINT m, FINT n) +{ + FINT i, j; + + switch (n) { + case 2: + for (i = 0; i < m; i++) { + a_t[i ] = a[2*i+0]; + a_t[i+m] = a[2*i+1]; + } + break; + default: + switch (m) { + case 2: for (i = 0; i < n; i++) { + a_t[2*i+0] = a[i ]; + a_t[2*i+1] = a[i+n]; + } + break; + default: + for (i = 0; i < n; i++) { + for (j = 0; j < m; j++) { + a_t[i*m+j] = a[j*n+i]; + } + } + } + } +} + +void CINTzmat_dagger(double complex *a_t, double complex *a, FINT m, FINT n) +{ + FINT i, j; + + for (i = 0; i < n; i++) { + for (j = 0; j < m; j++) { + a_t[i*m+j] = conj(a[j*n+i]); + } + } +} + +void CINTdgemm_NN1(FINT m, FINT n, FINT k, + double *a, double *b, double *c, FINT ldc) +{ + FINT i, j, kp; + double bi; + for (j = 0; j < n; j++) { + for (i = 0; i < m; i++) { + c[i+ldc*j] = 0; + } + for (kp = 0; kp < k; kp++) { + bi = b[kp+k*j]; +#pragma GCC ivdep + for (i = 0; i < m; i++) { + c[i+ldc*j] += a[i+m*kp] * bi; + } + } + } +} + +void CINTdgemm_NN(FINT m, FINT n, FINT k, + double *a, double *b, double *c) +{ + CINTdgemm_NN1(m, n, k, a, b, c, m); +} + +void CINTdgemm_TN(FINT m, FINT n, FINT k, + double *a, double *b, double *c) +{ + FINT i, j, kp; + double ci; + for (j = 0; j < n; j++) { + for (i = 0; i < m; i++) { + ci = 0; +#pragma GCC ivdep + for (kp = 0; kp < k; kp++) { + ci += a[kp+k*i] * b[kp+k*j]; + } + c[i+m*j] = ci; + } + } +} + +void CINTdgemm_NT(FINT m, FINT n, FINT k, + double *a, double *b, double *c) +{ + FINT i, j, kp; + double bi; + for (j = 0; j < n; j++) { + for (i = 0; i < m; i++) { + c[i+m*j] = 0; + } + for (kp = 0; kp < k; kp++) { + bi = b[j+n*kp]; +#pragma GCC ivdep + for (i = 0; i < m; i++) { + c[i+m*j] += a[i+m*kp] * bi; + } + } + } +} +/* + * Copyright (C) 2013 Qiming Sun + * + * basic functions + */ + +#include +#include + +void CINTdcmplx_re(const FINT n, double complex *z, const double *re) +{ + FINT i; + for (i = 0; i < n; i++) { + z[i] = re[i] + 0 * _Complex_I; + } +} + +void CINTdcmplx_im(const FINT n, double complex *z, const double *im) +{ + FINT i; + for (i = 0; i < n; i++) { + z[i] = 0 + im[i] * _Complex_I; + } +} + +void CINTdcmplx_pp(const FINT n, double complex *z, + const double *re, const double *im) +{ + FINT i; + for (i = 0; i < n; i++) { + z[i] = re[i] + im[i] * _Complex_I; + } +} +void CINTdcmplx_pn(const FINT n, double complex *z, + const double *re, const double *im) +{ + FINT i; + for (i = 0; i < n; i++) { + z[i] = re[i] - im[i] * _Complex_I; + } +} +void CINTdcmplx_np(const FINT n, double complex *z, + const double *re, const double *im) +{ + FINT i; + for (i = 0; i < n; i++) { + z[i] = -re[i] + im[i] * _Complex_I; + } +} +void CINTdcmplx_nn(const FINT n, double complex *z, + const double *re, const double *im) +{ + FINT i; + for (i = 0; i < n; i++) { + z[i] = -re[i] - im[i] * _Complex_I; + } +} + +double CINTsquare_dist(const double *r1, const double *r2) +{ + double r12[3]; + + r12[0] = r1[0] - r2[0]; + r12[1] = r1[1] - r2[1]; + r12[2] = r1[2] - r2[2]; + + return r12[0] * r12[0] + r12[1] * r12[1] + r12[2] * r12[2]; +} + +static double _gaussian_int(FINT n, double alpha) +{ + double n1 = (n + 1) * .5; + return exp(lgamma(n1)) / (2. * pow(alpha, n1)); +} + +/* + * Normalized factor for GTO radial part g=r^l e^{-\alpha r^2} + * + * \frac{1}{\sqrt{\int g^2 r^2 dr}} + * = \sqrt{\frac{2^{2l+3} (l+1)! (2a)^{l+1.5}}{(2l+2)!\sqrt{\pi}}} + * + * Ref: H. B. Schlegel and M. J. Frisch, Int. J. Quant. Chem., 54(1995), 83-87. + */ +double CINTgto_norm(FINT n, double a) +{ + //double nn = pow(2, (2*n+3)) * factorial(n+1) * pow((2*a), (n+1.5)) \ + // / (factorial(2*n+2) * sqrt(M_PI)); + //return sqrt(nn); + return 1. / sqrt(_gaussian_int(n*2+2, 2*a)); + +} +double CINTgto_norm_(FINT *n, double *a) +{ + return CINTgto_norm(*n, *a); +} +/* + * Copyright (C) 2013- Qiming Sun + * + * Cartisen GTO to spheric or spinor GTO transformation + * (and reorder the integrals from block(i,j,k,l)_{contr_idx(I,K,L,J)} + * to (iI,jJ,kK,lL)) + * + * Cartesian to real-spheric coefficients + * ref: H. B. Schlegel and M. J. Frisch, Int. J. Quant. Chem., 54(1995), 83-87. + * See also the python implementation xyz2sph_real in testsuit/cart2sph.py + */ + +#include +#include + +static double g_trans_cart2sph[] = { + 1, /* factors of s and p are moved to CINTcommon_fac_sp */ + // px +#ifdef PYPZPX + // py + 0, + 1, + 0, + // pz + 0, + 0, + 1, + // px + 1, + 0, + 0, +#else +// by default, p orbitals are ordered px, py, pz + // px + 1, + 0, + 0, + // py + 0, + 1, + 0, + // pz + 0, + 0, + 1, +#endif + // dxy + 0, + 1.092548430592079070, + 0, + 0, + 0, + 0, + // dyz + 0, + 0, + 0, + 0, + 1.092548430592079070, + 0, + // dz2 + -0.315391565252520002, + 0, + 0, + -0.315391565252520002, + 0, + 0.630783130505040012, + // dxz + 0, + 0, + 1.092548430592079070, + 0, + 0, + 0, + // dy2 + 0.546274215296039535, + 0, + 0, + -0.546274215296039535, + 0, + 0, + // f-3 ~ fyx2 + 0, + 1.770130769779930531, + 0, + 0, + 0, + 0, + -0.590043589926643510, + 0, + 0, + 0, + // f-2 ~ fxyz + 0, + 0, + 0, + 0, + 2.890611442640554055, + 0, + 0, + 0, + 0, + 0, + // f-1 ~ fyz2 + 0, + -0.457045799464465739, + 0, + 0, + 0, + 0, + -0.457045799464465739, + 0, + 1.828183197857862944, + 0, + // f0 ~ fz3 + 0, + 0, + -1.119528997770346170, + 0, + 0, + 0, + 0, + -1.119528997770346170, + 0, + 0.746352665180230782, + // f1 ~ fxz2 + -0.457045799464465739, + 0, + 0, + -0.457045799464465739, + 0, + 1.828183197857862944, + 0, + 0, + 0, + 0, + // f2 ~ fzx2 + 0, + 0, + 1.445305721320277020, + 0, + 0, + 0, + 0, + -1.445305721320277020, + 0, + 0, + // f3 ~ fx3 + 0.590043589926643510, + 0, + 0, + -1.770130769779930530, + 0, + 0, + 0, + 0, + 0, + 0, + // g-4 ~ gyx3 + 0, + 2.503342941796704538, + 0, + 0, + 0, + 0, + -2.503342941796704530, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + // g-3 ~ gx2yz + 0, + 0, + 0, + 0, + 5.310392309339791593, + 0, + 0, + 0, + 0, + 0, + 0, + -1.770130769779930530, + 0, + 0, + 0, + // g-2 ~ gxyz2 + 0, + -0.946174695757560014, + 0, + 0, + 0, + 0, + -0.946174695757560014, + 0, + 5.677048174545360108, + 0, + 0, + 0, + 0, + 0, + 0, + // g-1 ~ gyz3 + 0, + 0, + 0, + 0, + -2.007139630671867500, + 0, + 0, + 0, + 0, + 0, + 0, + -2.007139630671867500, + 0, + 2.676186174229156671, + 0, + // g0 ~ gz4 + 0.317356640745612911, + 0, + 0, + 0.634713281491225822, + 0, + -2.538853125964903290, + 0, + 0, + 0, + 0, + 0.317356640745612911, + 0, + -2.538853125964903290, + 0, + 0.846284375321634430, + // g1 ~ gxz3 + 0, + 0, + -2.007139630671867500, + 0, + 0, + 0, + 0, + -2.007139630671867500, + 0, + 2.676186174229156671, + 0, + 0, + 0, + 0, + 0, + // g2 ~ gx2z2 + -0.473087347878780002, + 0, + 0, + 0, + 0, + 2.838524087272680054, + 0, + 0, + 0, + 0, + 0.473087347878780009, + 0, + -2.838524087272680050, + 0, + 0, + // g3 ~ gzx3 + 0, + 0, + 1.770130769779930531, + 0, + 0, + 0, + 0, + -5.310392309339791590, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + // g4 ~ gy4 + 0.625835735449176134, + 0, + 0, + -3.755014412695056800, + 0, + 0, + 0, + 0, + 0, + 0, + 0.625835735449176134, + 0, + 0, + 0, + 0, + // h-5 ~ hyx4 + 0, + 3.281910284200850514, + 0, + 0, + 0, + 0, + -6.563820568401701020, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0.656382056840170102, + 0, + 0, + 0, + 0, + 0, + // h-4 ~ hx3yz + 0, + 0, + 0, + 0, + 8.302649259524165115, + 0, + 0, + 0, + 0, + 0, + 0, + -8.302649259524165110, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + // h-3 ~ hyx2z2 + 0, + -1.467714898305751160, + 0, + 0, + 0, + 0, + -0.978476598870500779, + 0, + 11.741719186446009300, + 0, + 0, + 0, + 0, + 0, + 0, + 0.489238299435250387, + 0, + -3.913906395482003100, + 0, + 0, + 0, + // h-2 ~ hxyz3 + 0, + 0, + 0, + 0, + -4.793536784973323750, + 0, + 0, + 0, + 0, + 0, + 0, + -4.793536784973323750, + 0, + 9.587073569946647510, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + // h-1 ~ hyz4 + 0, + 0.452946651195696921, + 0, + 0, + 0, + 0, + 0.905893302391393842, + 0, + -5.435359814348363050, + 0, + 0, + 0, + 0, + 0, + 0, + 0.452946651195696921, + 0, + -5.435359814348363050, + 0, + 3.623573209565575370, + 0, + // h0 ~ hx2y2z + 0, + 0, + 1.754254836801353946, + 0, + 0, + 0, + 0, + 3.508509673602707893, + 0, + -4.678012898136943850, + 0, + 0, + 0, + 0, + 0, + 0, + 1.754254836801353946, + 0, + -4.678012898136943850, + 0, + 0.935602579627388771, + // h1 ~ xz4 + 0.452946651195696921, + 0, + 0, + 0.905893302391393842, + 0, + -5.435359814348363050, + 0, + 0, + 0, + 0, + 0.452946651195696921, + 0, + -5.435359814348363050, + 0, + 3.623573209565575370, + 0, + 0, + 0, + 0, + 0, + 0, + // h2 ~ hx2z3 + 0, + 0, + -2.396768392486661870, + 0, + 0, + 0, + 0, + 0, + 0, + 4.793536784973323755, + 0, + 0, + 0, + 0, + 0, + 0, + 2.396768392486661877, + 0, + -4.793536784973323750, + 0, + 0, + // h3 ~ hx3z2 + -0.489238299435250389, + 0, + 0, + 0.978476598870500775, + 0, + 3.913906395482003101, + 0, + 0, + 0, + 0, + 1.467714898305751163, + 0, + -11.741719186446009300, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + // h4 ~ hzy4 + 0, + 0, + 2.075662314881041278, + 0, + 0, + 0, + 0, + -12.453973889286247600, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 2.075662314881041278, + 0, + 0, + 0, + 0, + // h5 ~ hxy4 + 0.656382056840170102, + 0, + 0, + -6.563820568401701020, + 0, + 0, + 0, + 0, + 0, + 0, + 3.281910284200850514, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + //i-6 + 0, 4.0991046311514863, 0, 0, 0, 0, -13.6636821038382887, 0, 0, 0, 0, 0, 0, 0, 0, 4.0991046311514863, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + //i-5 + 0, 0, 0, 0, 11.8330958111587634, 0, 0, 0, 0, 0, 0, -23.6661916223175268, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.3666191622317525, 0, 0, 0, 0, 0, + //i-4 + 0, -2.0182596029148963, 0, 0, 0, 0, 0, 0, 20.1825960291489679, 0, 0, 0, 0, 0, 0, 2.0182596029148963, 0, -20.1825960291489679, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + //i-3 + 0, 0, 0, 0, -8.2908473356343109, 0, 0, 0, 0, 0, 0, -5.5272315570895412, 0, 22.1089262283581647, 0, 0, 0, 0, 0, 0, 0, 0, 2.7636157785447706, 0, -7.3696420761193888, 0, 0, 0, + //i-2 + 0, 0.9212052595149236, 0, 0, 0, 0, 1.8424105190298472, 0, -14.7392841522387776, 0, 0, 0, 0, 0, 0, 0.9212052595149236, 0, -14.7392841522387776, 0, 14.7392841522387776, 0, 0, 0, 0, 0, 0, 0, 0, + //i-1 + 0, 0, 0, 0, 2.9131068125936568, 0, 0, 0, 0, 0, 0, 5.8262136251873136, 0, -11.6524272503746271, 0, 0, 0, 0, 0, 0, 0, 0, 2.9131068125936568, 0, -11.6524272503746271, 0, 4.6609709001498505, 0, + //i0 + -0.3178460113381421, 0, 0, -0.9535380340144264, 0, 5.7212282040865583, 0, 0, 0, 0, -0.9535380340144264, 0, 11.4424564081731166, 0, -7.6283042721154111, 0, 0, 0, 0, 0, 0, -0.3178460113381421, 0, 5.7212282040865583, 0, -7.6283042721154111, 0, 1.0171072362820548, + //i1 + 0, 0, 2.9131068125936568, 0, 0, 0, 0, 5.8262136251873136, 0, -11.6524272503746271, 0, 0, 0, 0, 0, 0, 2.9131068125936568, 0, -11.6524272503746271, 0, 4.6609709001498505, 0, 0, 0, 0, 0, 0, 0, + //i2 + 0.4606026297574618, 0, 0, 0.4606026297574618, 0, -7.3696420761193888, 0, 0, 0, 0, -0.4606026297574618, 0, 0, 0, 7.3696420761193888, 0, 0, 0, 0, 0, 0, -0.4606026297574618, 0, 7.3696420761193888, 0, -7.3696420761193888, 0, 0, + //i3 + 0, 0, -2.7636157785447706, 0, 0, 0, 0, 5.5272315570895412, 0, 7.3696420761193888, 0, 0, 0, 0, 0, 0, 8.2908473356343109, 0, -22.1089262283581647, 0, 0, 0, 0, 0, 0, 0, 0, 0, + //i4 + -0.5045649007287241, 0, 0, 2.5228245036436201, 0, 5.0456490072872420, 0, 0, 0, 0, 2.5228245036436201, 0, -30.2738940437234518, 0, 0, 0, 0, 0, 0, 0, 0, -0.5045649007287241, 0, 5.0456490072872420, 0, 0, 0, 0, + //i5 + 0, 0, 2.3666191622317525, 0, 0, 0, 0, -23.6661916223175268, 0, 0, 0, 0, 0, 0, 0, 0, 11.8330958111587634, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + //i6 + 0.6831841051919144, 0, 0, -10.2477615778787161, 0, 0, 0, 0, 0, 0, 10.2477615778787161, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.6831841051919144, 0, 0, 0, 0, 0, 0, + //j-7 + 0, 4.9501391276721742, 0, 0, 0, 0, -24.7506956383608703, 0, 0, 0, 0, 0, 0, 0, 0, 14.8504173830165218, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.7071627325245963, 0, 0, 0, 0, 0, 0, 0, + //j-6 + 0, 0, 0, 0, 15.8757639708114002, 0, 0, 0, 0, 0, 0, -52.9192132360380043, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 15.8757639708114002, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + //j-5 + 0, -2.5945778936013020, 0, 0, 0, 0, 2.5945778936013020, 0, 31.1349347232156219, 0, 0, 0, 0, 0, 0, 4.6702402084823440, 0, -62.2698694464312439, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.5189155787202604, 0, 6.2269869446431247, 0, 0, 0, 0, 0, + //j-4 + 0, 0, 0, 0, -12.4539738892862495, 0, 0, 0, 0, 0, 0, 0, 0, 41.5132462976208316, 0, 0, 0, 0, 0, 0, 0, 0, 12.4539738892862495, 0, -41.5132462976208316, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + //j-3 + 0, 1.4081304047606462, 0, 0, 0, 0, 2.3468840079344107, 0, -28.1626080952129243, 0, 0, 0, 0, 0, 0, 0.4693768015868821, 0, -18.7750720634752817, 0, 37.5501441269505705, 0, 0, 0, 0, 0, 0, 0, 0, -0.4693768015868821, 0, 9.3875360317376408, 0, -12.5167147089835229, 0, 0, 0, + //j-2 + 0, 0, 0, 0, 6.6379903866747414, 0, 0, 0, 0, 0, 0, 13.2759807733494828, 0, -35.4026153955986160, 0, 0, 0, 0, 0, 0, 0, 0, 6.6379903866747414, 0, -35.4026153955986160, 0, 21.2415692373591725, 0, 0, 0, 0, 0, 0, 0, 0, 0, + //j-1 + 0, -0.4516580379125866, 0, 0, 0, 0, -1.3549741137377600, 0, 10.8397929099020782, 0, 0, 0, 0, 0, 0, -1.3549741137377600, 0, 21.6795858198041564, 0, -21.6795858198041564, 0, 0, 0, 0, 0, 0, 0, 0, -0.4516580379125866, 0, 10.8397929099020782, 0, -21.6795858198041564, 0, 5.7812228852811094, 0, + //j0 + 0, 0, -2.3899496919201728, 0, 0, 0, 0, -7.1698490757605189, 0, 14.3396981515210360, 0, 0, 0, 0, 0, 0, -7.1698490757605189, 0, 28.6793963030420720, 0, -11.4717585212168292, 0, 0, 0, 0, 0, 0, 0, 0, -2.3899496919201728, 0, 14.3396981515210360, 0, -11.4717585212168292, 0, 1.0925484305920790, + //j1 + -0.4516580379125866, 0, 0, -1.3549741137377600, 0, 10.8397929099020782, 0, 0, 0, 0, -1.3549741137377600, 0, 21.6795858198041564, 0, -21.6795858198041564, 0, 0, 0, 0, 0, 0, -0.4516580379125866, 0, 10.8397929099020782, 0, -21.6795858198041564, 0, 5.7812228852811094, 0, 0, 0, 0, 0, 0, 0, 0, + //j2 + 0, 0, 3.3189951933373707, 0, 0, 0, 0, 3.3189951933373707, 0, -17.7013076977993080, 0, 0, 0, 0, 0, 0, -3.3189951933373707, 0, 0, 0, 10.6207846186795862, 0, 0, 0, 0, 0, 0, 0, 0, -3.3189951933373707, 0, 17.7013076977993080, 0, -10.6207846186795862, 0, 0, + //j3 + 0.4693768015868821, 0, 0, -0.4693768015868821, 0, -9.3875360317376408, 0, 0, 0, 0, -2.3468840079344107, 0, 18.7750720634752817, 0, 12.5167147089835229, 0, 0, 0, 0, 0, 0, -1.4081304047606462, 0, 28.1626080952129243, 0, -37.5501441269505705, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + //j4 + 0, 0, -3.1134934723215624, 0, 0, 0, 0, 15.5674673616078110, 0, 10.3783115744052079, 0, 0, 0, 0, 0, 0, 15.5674673616078110, 0, -62.2698694464312439, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -3.1134934723215624, 0, 10.3783115744052079, 0, 0, 0, 0, + //j5 + -0.5189155787202604, 0, 0, 4.6702402084823440, 0, 6.2269869446431247, 0, 0, 0, 0, 2.5945778936013020, 0, -62.2698694464312439, 0, 0, 0, 0, 0, 0, 0, 0, -2.5945778936013020, 0, 31.1349347232156219, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + //j6 + 0, 0, 2.6459606618019000, 0, 0, 0, 0, -39.6894099270284997, 0, 0, 0, 0, 0, 0, 0, 0, 39.6894099270284997, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.6459606618019000, 0, 0, 0, 0, 0, 0, + //j7 + 0.7071627325245963, 0, 0, -14.8504173830165218, 0, 0, 0, 0, 0, 0, 24.7506956383608703, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -4.9501391276721742, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // l = 8 + 0, 5.83141328139864, 0, 0, 0, 0, -40.81989296979048, 0, 0, 0, 0, 0, 0, 0, 0, 40.81989296979048, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -5.83141328139864, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 0, 0, 0, 20.40994648489524, 0, 0, 0, 0, 0, 0, -102.0497324244762, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 61.22983945468572, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.91570664069932, 0, 0, 0, 0, 0, 0, 0, + 0, -3.193996596357255, 0, 0, 0, 0, 7.452658724833595, 0, 44.71595234900157, 0, 0, 0, 0, 0, 0, 7.452658724833595, 0, -149.0531744966719, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -3.193996596357255, 0, 44.71595234900157, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 0, 0, 0, -17.24955311049054, 0, 0, 0, 0, 0, 0, 17.24955311049054, 0, 68.99821244196217, 0, 0, 0, 0, 0, 0, 0, 0, 31.04919559888297, 0, -137.9964248839243, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -3.449910622098108, 0, 13.79964248839243, 0, 0, 0, 0, 0, + 0, 1.913666099037323, 0, 0, 0, 0, 1.913666099037323, 0, -45.92798637689575, 0, 0, 0, 0, 0, 0, -1.913666099037323, 0, 0, 0, 76.54664396149292, 0, 0, 0, 0, 0, 0, 0, 0, -1.913666099037323, 0, 45.92798637689575, 0, -76.54664396149292, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 0, 0, 0, 11.1173953976599, 0, 0, 0, 0, 0, 0, 18.52899232943316, 0, -74.11596931773265, 0, 0, 0, 0, 0, 0, 0, 0, 3.705798465886632, 0, -49.41064621182176, 0, 59.29277545418611, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -3.705798465886632, 0, 24.70532310591088, 0, -19.7642584847287, 0, 0, 0, + 0, -0.9123045168698189, 0, 0, 0, 0, -2.736913550609457, 0, 27.36913550609457, 0, 0, 0, 0, 0, 0, -2.736913550609457, 0, 54.73827101218914, 0, -72.98436134958553, 0, 0, 0, 0, 0, 0, 0, 0, -0.9123045168698189, 0, 27.36913550609457, 0, -72.98436134958553, 0, 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0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -12.66375976286059, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, +}; + +/* + * Real part of cartesian to spinor transformation + * / xyz_alpha \ + * \ xyz_beta / + */ +static double g_trans_cart2jR[] = { + 0, + 1, + 1, + 0, + -0.577350269189625764, // p1/2 + 0, + 0, + 0, + 0, + 0.577350269189625764, + 0, + 0, + -0.577350269189625764, + -0.577350269189625764, + 0, + 0, + 0, // p3/2 + 0, + 0, + 0.707106781186547524, + 0, + 0, + 0.408248290463863016, + 0, + 0, + 0, + 0, + 0.816496580927726033, + 0, + 0, + 0.816496580927726033, + -0.408248290463863016, + 0, + 0, + -0.707106781186547524, + 0, + 0, + 0, + 0, + 0, + -0.345494149471335479, // d3/2 + 0, + 0, + 0.345494149471335479, + 0, + 0, + 0, + 0, + 0.345494149471335479, + 0, + 0, + 0, + 0, + 0, + -0.598413420602149016, + 0, + 0, + 0, + -0.199471140200716338, + 0, + 0, + -0.199471140200716338, + 0, + 0.398942280401432677, + 0.199471140200716338, + 0, + 0, + 0.199471140200716338, + 0, + -0.398942280401432677, + 0, + 0, + -0.598413420602149016, + 0, + 0, + 0, + 0, + 0, + 0.345494149471335479, + 0, + 0, + 0, + 0.345494149471335479, + 0, + 0, + -0.345494149471335479, + 0, + 0, + 0, // d5/2 + 0, + 0, + 0, + 0, + 0, + 0.386274202023189580, + 0, + 0, + -0.386274202023189580, + 0, + 0, + 0.172747074735667739, + 0, + 0, + -0.172747074735667739, + 0, + 0, + 0, + 0, + 0.690988298942670958, + 0, + 0, + 0, + 0, + 0, + 0.488602511902919921, + 0, + 0, + 0, + -0.244301255951459960, + 0, + 0, + -0.244301255951459960, + 0, + 0.488602511902919921, + -0.244301255951459960, + 0, + 0, + -0.244301255951459960, + 0, + 0.488602511902919921, + 0, + 0, + -0.488602511902919921, + 0, + 0, + 0, + 0, + 0, + -0.690988298942670958, + 0, + 0, + 0, + 0.172747074735667739, + 0, + 0, + -0.172747074735667739, + 0, + 0, + 0.386274202023189580, + 0, + 0, + -0.386274202023189580, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + -0.386274202023189580, // f5/2 + 0, + 0, + 1.158822606069568741, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0.386274202023189580, + 0, + 0, + 0, + 0, + -0.386274202023189580, + 0, + 0, + 0, + 0, + -0.863735373678338698, + 0, + 0, + 0, + 0, + 0.863735373678338698, + 0, + 0, + -0.172747074735667739, + 0, + 0, + -0.172747074735667739, + 0, + 0.690988298942670958, + 0, + 0, + 0, + 0, + 0.244301255951459960, + 0, + 0, + 0.244301255951459960, + 0, + -0.977205023805839843, + 0, + 0, + 0, + 0, + 0, + 0, + -0.732903767854379882, + 0, + 0, + 0, + 0, + -0.732903767854379882, + 0, + 0.488602511902919921, + 0, + 0, + 0.732903767854379882, + 0, + 0, + 0, + 0, + 0.732903767854379882, + 0, + -0.488602511902919921, + 0.244301255951459960, + 0, + 0, + 0.244301255951459960, + 0, + -0.977205023805839843, + 0, + 0, + 0, + 0, + -0.172747074735667739, + 0, + 0, + -0.172747074735667739, + 0, + 0.690988298942670958, + 0, + 0, + 0, + 0, + 0, + 0, + 0.863735373678338698, + 0, + 0, + 0, + 0, + -0.863735373678338698, + 0, + 0, + 0, + 0, + -0.386274202023189580, + 0, + 0, + 0, + 0, + 0.386274202023189580, + 0, + 0, + -0.386274202023189580, + 0, + 0, + 1.158822606069568741, + 0, + 0, + 0, + 0, + 0, + 0, + 0, // f7/2 + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0.417223823632784089, + 0, + 0, + -1.251671470898352269, + 0, + 0, + 0, + 0, + 0, + 0, + 0.157695782626260003, + 0, + 0, + -0.473087347878780009, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0.946174695757560018, + 0, + 0, + 0, + 0, + -0.946174695757560018, + 0, + 0, + 0, + 0, + 0.546274215296039535, + 0, + 0, + 0, + 0, + -0.546274215296039535, + 0, + 0, + -0.273137107648019767, + 0, + 0, + -0.273137107648019767, + 0, + 1.092548430592079070, + 0, + 0, + 0, + 0, + -0.211571093830408607, + 0, + 0, + -0.211571093830408607, + 0, + 0.846284375321634430, + 0, + 0, + 0, + 0, + 0, + 0, + -0.846284375321634430, + 0, + 0, + 0, + 0, + -0.846284375321634430, + 0, + 0.564189583547756286, + 0, + 0, + -0.846284375321634430, + 0, + 0, + 0, + 0, + -0.846284375321634430, + 0, + 0.564189583547756286, + 0.211571093830408607, + 0, + 0, + 0.211571093830408607, + 0, + -0.846284375321634430, + 0, + 0, + 0, + 0, + 0.273137107648019767, + 0, + 0, + 0.273137107648019767, + 0, + -1.092548430592079070, + 0, + 0, + 0, + 0, + 0, + 0, + 0.546274215296039535, + 0, + 0, + 0, + 0, + -0.546274215296039535, + 0, + 0, + 0, + 0, + 0.946174695757560018, + 0, + 0, + 0, + 0, + -0.946174695757560018, + 0, + 0, + -0.157695782626260003, + 0, + 0, + 0.473087347878780009, + 0, + 0, + 0, + 0, + 0, + 0, + -0.417223823632784089, + 0, + 0, + 1.251671470898352269, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + // g7/2, -7/2 + -0.417223823632784089, 0, 0, 2.503342941796704538, 0, 0, 0, 0, 0, 0, -0.417223823632784089, 0, 0, 0, 0, + 0, 0, 0.417223823632784089, 0, 0, 0, 0, -1.251671470898352269, 0, 0, 0, 0, 0, 0, 0, + // g7/2, -5/2 + 0, 0, -1.103870478383820021, 0, 0, 0, 0, 3.311611435151460063, 0, 0, 0, 0, 0, 0, 0, + -0.157695782626260003, 0, 0, 0, 0, 0.946174695757560018, 0, 0, 0, 0, 0.157695782626260003, 0, -0.946174695757560018, 0, 0, + // g7/2, -3/2 + 0.273137107648019767, 0, 0, 0, 0, -1.638822645888118605, 0, 0, 0, 0, -0.273137107648019767, 0, 1.638822645888118605, 0, 0, + 0, 0, -0.819411322944059302, 0, 0, 0, 0, -0.819411322944059302, 0, 1.092548430592079070, 0, 0, 0, 0, 0, + // g7/2, -1/2 + 0, 0, 1.057855469152043038, 0, 0, 0, 0, 1.057855469152043038, 0, -1.410473958869390717, 0, 0, 0, 0, 0, + 0.211571093830408607, 0, 0, 0.423142187660817215, 0, -1.692568750643268860, 0, 0, 0, 0, 0.211571093830408607, 0, -1.692568750643268860, 0, 0.564189583547756286, + // g7/2, 1/2 + -0.211571093830408607, 0, 0, -0.423142187660817215, 0, 1.692568750643268860, 0, 0, 0, 0, -0.211571093830408607, 0, 1.692568750643268860, 0, -0.564189583547756286, + 0, 0, 1.057855469152043038, 0, 0, 0, 0, 1.057855469152043038, 0, -1.410473958869390717, 0, 0, 0, 0, 0, + // g7/2, 3/2 + 0, 0, -0.819411322944059302, 0, 0, 0, 0, -0.819411322944059302, 0, 1.092548430592079070, 0, 0, 0, 0, 0, + -0.273137107648019767, 0, 0, 0, 0, 1.638822645888118605, 0, 0, 0, 0, 0.273137107648019767, 0, -1.638822645888118605, 0, 0, + // g7/2, 5/2 + 0.157695782626260003, 0, 0, 0, 0, -0.946174695757560018, 0, 0, 0, 0, -0.157695782626260003, 0, 0.946174695757560018, 0, 0, + 0, 0, -1.103870478383820021, 0, 0, 0, 0, 3.311611435151460063, 0, 0, 0, 0, 0, 0, 0, + // g7/2, 7/2 + 0, 0, 0.417223823632784089, 0, 0, 0, 0, -1.251671470898352269, 0, 0, 0, 0, 0, 0, 0, + 0.417223823632784089, 0, 0, -2.503342941796704538, 0, 0, 0, 0, 0, 0, 0.417223823632784089, 0, 0, 0, 0, + // g9/2, -9/2 + 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0.442532692444982632, 0, 0, -2.655196154669895796, 0, 0, 0, 0, 0, 0, 0.442532692444982632, 0, 0, 0, 0, + // g9/2, -7/2 + 0.147510897481660877, 0, 0, -0.885065384889965265, 0, 0, 0, 0, 0, 0, 0.147510897481660877, 0, 0, 0, 0, + 0, 0, 1.180087179853287020, 0, 0, 0, 0, -3.540261539559861062, 0, 0, 0, 0, 0, 0, 0, + // g9/2, -5/2 + 0, 0, 0.590043589926643510, 0, 0, 0, 0, -1.770130769779930531, 0, 0, 0, 0, 0, 0, 0, + -0.295021794963321755, 0, 0, 0, 0, 1.770130769779930531, 0, 0, 0, 0, 0.295021794963321755, 0, -1.770130769779930531, 0, 0, + // g9/2, -3/2 + -0.193137101011594790, 0, 0, 0, 0, 1.158822606069568741, 0, 0, 0, 0, 0.193137101011594790, 0, -1.158822606069568741, 0, 0, + 0, 0, -1.158822606069568741, 0, 0, 0, 0, -1.158822606069568741, 0, 1.545096808092758321, 0, 0, 0, 0, 0, + // g9/2, -1/2 + 0, 0, -0.946174695757560018, 0, 0, 0, 0, -0.946174695757560018, 0, 1.261566261010080024, 0, 0, 0, 0, 0, + 0.236543673939390004, 0, 0, 0.473087347878780009, 0, -1.892349391515120036, 0, 0, 0, 0, 0.236543673939390004, 0, -1.892349391515120036, 0, 0.630783130505040012, + // g9/2, 1/2 + 0.236543673939390004, 0, 0, 0.473087347878780009, 0, -1.892349391515120036, 0, 0, 0, 0, 0.236543673939390004, 0, -1.892349391515120036, 0, 0.630783130505040012, + 0, 0, 0.946174695757560018, 0, 0, 0, 0, 0.946174695757560018, 0, -1.261566261010080024, 0, 0, 0, 0, 0, + // g9/2, 3/2 + 0, 0, 1.158822606069568741, 0, 0, 0, 0, 1.158822606069568741, 0, -1.545096808092758321, 0, 0, 0, 0, 0, + -0.193137101011594790, 0, 0, 0, 0, 1.158822606069568741, 0, 0, 0, 0, 0.193137101011594790, 0, -1.158822606069568741, 0, 0, + // g9/2, 5/2 + -0.295021794963321755, 0, 0, 0, 0, 1.770130769779930531, 0, 0, 0, 0, 0.295021794963321755, 0, -1.770130769779930531, 0, 0, + 0, 0, -0.590043589926643510, 0, 0, 0, 0, 1.770130769779930531, 0, 0, 0, 0, 0, 0, 0, + // g9/2, 7/2 + 0, 0, -1.180087179853287020, 0, 0, 0, 0, 3.540261539559861062, 0, 0, 0, 0, 0, 0, 0, + 0.147510897481660877, 0, 0, -0.885065384889965265, 0, 0, 0, 0, 0, 0, 0.147510897481660877, 0, 0, 0, 0, + // g9/2, 9/2 + 0.442532692444982632, 0, 0, -2.655196154669895796, 0, 0, 0, 0, 0, 0, 0.442532692444982632, 0, 0, 0, 0, + 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // h9/2, -9/2 + -0.442532692444982632, 0, 0, 4.425326924449826327, 0, 0, 0, 0, 0, 0, -2.212663462224913163, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 0, 0.442532692444982632, 0, 0, 0, 0, -2.655196154669895796, 0, 0, 0, 0, 0, 0, 0, 0, 0.442532692444982632, 0, 0, 0, 0, + // h9/2, -7/2 + 0, 0, -1.327598077334947898, 0, 0, 0, 0, 7.965588464009687389, 0, 0, 0, 0, 0, 0, 0, 0, -1.327598077334947898, 0, 0, 0, 0, + -0.147510897481660877, 0, 0, 0.295021794963321755, 0, 1.180087179853287020, 0, 0, 0, 0, 0.442532692444982632, 0, -3.540261539559861062, 0, 0, 0, 0, 0, 0, 0, 0, + // h9/2, -5/2 + 0.295021794963321755, 0, 0, -0.590043589926643510, 0, -2.360174359706574041, 0, 0, 0, 0, -0.885065384889965265, 0, 7.080523079119722124, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 0, -0.885065384889965265, 0, 0, 0, 0, 0, 0, 1.770130769779930531, 0, 0, 0, 0, 0, 0, 0.885065384889965265, 0, -1.770130769779930531, 0, 0, + // h9/2, -3/2 + 0, 0, 1.351959707081163531, 0, 0, 0, 0, 0, 0, -2.703919414162327062, 0, 0, 0, 0, 0, 0, -1.351959707081163531, 0, 2.703919414162327062, 0, 0, + 0.193137101011594790, 0, 0, 0.386274202023189580, 0, -2.317645212139137482, 0, 0, 0, 0, 0.193137101011594790, 0, -2.317645212139137482, 0, 1.545096808092758321, 0, 0, 0, 0, 0, 0, + // h9/2, -1/2 + -0.236543673939390004, 0, 0, -0.473087347878780009, 0, 2.838524087272680054, 0, 0, 0, 0, -0.236543673939390004, 0, 2.838524087272680054, 0, -1.892349391515120036, 0, 0, 0, 0, 0, 0, + 0, 0, 1.182718369696950022, 0, 0, 0, 0, 2.365436739393900045, 0, -3.153915652525200060, 0, 0, 0, 0, 0, 0, 1.182718369696950022, 0, -3.153915652525200060, 0, 0.630783130505040012, + // h9/2, 1/2 + 0, 0, -1.182718369696950022, 0, 0, 0, 0, -2.365436739393900045, 0, 3.153915652525200060, 0, 0, 0, 0, 0, 0, -1.182718369696950022, 0, 3.153915652525200060, 0, -0.630783130505040012, + -0.236543673939390004, 0, 0, -0.473087347878780009, 0, 2.838524087272680054, 0, 0, 0, 0, -0.236543673939390004, 0, 2.838524087272680054, 0, -1.892349391515120036, 0, 0, 0, 0, 0, 0, + // h9/2, 3/2 + 0.193137101011594790, 0, 0, 0.386274202023189580, 0, -2.317645212139137482, 0, 0, 0, 0, 0.193137101011594790, 0, -2.317645212139137482, 0, 1.545096808092758321, 0, 0, 0, 0, 0, 0, + 0, 0, -1.351959707081163531, 0, 0, 0, 0, 0, 0, 2.703919414162327062, 0, 0, 0, 0, 0, 0, 1.351959707081163531, 0, -2.703919414162327062, 0, 0, + // h9/2, 5/2 + 0, 0, 0.885065384889965265, 0, 0, 0, 0, 0, 0, -1.770130769779930531, 0, 0, 0, 0, 0, 0, -0.885065384889965265, 0, 1.770130769779930531, 0, 0, + 0.295021794963321755, 0, 0, -0.590043589926643510, 0, -2.360174359706574041, 0, 0, 0, 0, -0.885065384889965265, 0, 7.080523079119722124, 0, 0, 0, 0, 0, 0, 0, 0, + // h9/2, 7/2 + -0.147510897481660877, 0, 0, 0.295021794963321755, 0, 1.180087179853287020, 0, 0, 0, 0, 0.442532692444982632, 0, -3.540261539559861062, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 0, 1.327598077334947898, 0, 0, 0, 0, -7.965588464009687389, 0, 0, 0, 0, 0, 0, 0, 0, 1.327598077334947898, 0, 0, 0, 0, + // h9/2, 9/2 + 0, 0, -0.442532692444982632, 0, 0, 0, 0, 2.655196154669895796, 0, 0, 0, 0, 0, 0, 0, 0, -0.442532692444982632, 0, 0, 0, 0, + -0.442532692444982632, 0, 0, 4.425326924449826327, 0, 0, 0, 0, 0, 0, -2.212663462224913163, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // h11/2, -11/2 + 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0.464132203440858160, 0, 0, -4.641322034408581606, 0, 0, 0, 0, 0, 0, 2.320661017204290803, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // h11/2, -9/2 + 0.139941124721293271, 0, 0, -1.399411247212932717, 0, 0, 0, 0, 0, 0, 0.699705623606466358, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 0, 1.399411247212932717, 0, 0, 0, 0, -8.396467483277596306, 0, 0, 0, 0, 0, 0, 0, 0, 1.399411247212932717, 0, 0, 0, 0, + // h11/2, -7/2 + 0, 0, 0.625835735449176134, 0, 0, 0, 0, -3.755014412695056807, 0, 0, 0, 0, 0, 0, 0, 0, 0.625835735449176134, 0, 0, 0, 0, + -0.312917867724588067, 0, 0, 0.625835735449176134, 0, 2.503342941796704538, 0, 0, 0, 0, 0.938753603173764201, 0, -7.510028825390113615, 0, 0, 0, 0, 0, 0, 0, 0, + // h11/2, -5/2 + -0.180663215165034628, 0, 0, 0.361326430330069256, 0, 1.445305721320277027, 0, 0, 0, 0, 0.541989645495103885, 0, -4.335917163960831083, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 0, -1.445305721320277027, 0, 0, 0, 0, 0, 0, 2.890611442640554055, 0, 0, 0, 0, 0, 0, 1.445305721320277027, 0, -2.890611442640554055, 0, 0, + // h11/2, -3/2 + 0, 0, -1.021985476433282363, 0, 0, 0, 0, 0, 0, 2.043970952866564726, 0, 0, 0, 0, 0, 0, 1.021985476433282363, 0, -2.043970952866564726, 0, 0, + 0.255496369108320590, 0, 0, 0.510992738216641181, 0, -3.065956429299847090, 0, 0, 0, 0, 0.255496369108320590, 0, -3.065956429299847090, 0, 2.043970952866564726, 0, 0, 0, 0, 0, 0, + // h11/2, -1/2 + 0.215933843419584674, 0, 0, 0.431867686839169349, 0, -2.591206121035016094, 0, 0, 0, 0, 0.215933843419584674, 0, -2.591206121035016094, 0, 1.727470747356677396, 0, 0, 0, 0, 0, 0, + 0, 0, 1.295603060517508047, 0, 0, 0, 0, 2.591206121035016094, 0, -3.454941494713354792, 0, 0, 0, 0, 0, 0, 1.295603060517508047, 0, -3.454941494713354792, 0, 0.690988298942670958, + // h11/2, 1/2 + 0, 0, 1.295603060517508047, 0, 0, 0, 0, 2.591206121035016094, 0, -3.454941494713354792, 0, 0, 0, 0, 0, 0, 1.295603060517508047, 0, -3.454941494713354792, 0, 0.690988298942670958, + -0.215933843419584674, 0, 0, -0.431867686839169349, 0, 2.591206121035016094, 0, 0, 0, 0, -0.215933843419584674, 0, 2.591206121035016094, 0, -1.727470747356677396, 0, 0, 0, 0, 0, 0, + // h11/2, 3/2 + -0.255496369108320590, 0, 0, -0.510992738216641181, 0, 3.065956429299847090, 0, 0, 0, 0, -0.255496369108320590, 0, 3.065956429299847090, 0, -2.043970952866564726, 0, 0, 0, 0, 0, 0, + 0, 0, -1.021985476433282363, 0, 0, 0, 0, 0, 0, 2.043970952866564726, 0, 0, 0, 0, 0, 0, 1.021985476433282363, 0, -2.043970952866564726, 0, 0, + // h11/2, 5/2 + 0, 0, -1.445305721320277027, 0, 0, 0, 0, 0, 0, 2.890611442640554055, 0, 0, 0, 0, 0, 0, 1.445305721320277027, 0, -2.890611442640554055, 0, 0, + 0.180663215165034628, 0, 0, -0.361326430330069256, 0, -1.445305721320277027, 0, 0, 0, 0, -0.541989645495103885, 0, 4.335917163960831083, 0, 0, 0, 0, 0, 0, 0, 0, + // h11/2, 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6.5638205684017024, 0, 0, 0, 0, 0, 0, 9.8457308526025535, 0, -39.3829234104102142, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1.9691461705205107, 0, 6.5638205684017024, 0, 0, 0, 0, + 0.1640955142100426, 0, 0, -1.4768596278903832, 0, -1.9691461705205107, 0, 0, 0, 0, -0.8204775710502128, 0, 19.6914617052051071, 0, 0, 0, 0, 0, 0, 0, 0, 0.8204775710502128, 0, -9.8457308526025535, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + //j15/2,11/2 + 0.3415920525959572, 0, 0, -3.0743284733636154, 0, -4.0991046311514863, 0, 0, 0, 0, -1.7079602629797861, 0, 40.9910463115148644, 0, 0, 0, 0, 0, 0, 0, 0, 1.7079602629797861, 0, -20.4955231557574322, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 0, 0.6831841051919142, 0, 0, 0, 0, -10.2477615778787126, 0, 0, 0, 0, 0, 0, 0, 0, 10.2477615778787126, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.6831841051919142, 0, 0, 0, 0, 0, 0, + //j15/2,13/2 + 0, 0, 1.8075352420099966, 0, 0, 0, 0, -27.1130286301499481, 0, 0, 0, 0, 0, 0, 0, 0, 27.1130286301499481, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1.8075352420099966, 0, 0, 0, 0, 0, 0, + -0.1291096601435712, 0, 0, 2.7113028630149949, 0, 0, 0, 0, 0, 0, -4.5188381050249919, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.9037676210049984, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + //j15/2,15/2 + -0.5000395635705508, 0, 0, 10.5008308349815653, 0, 0, 0, 0, 0, 0, -17.5013847249692773, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 3.5002769449938556, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 15/2, mj = -15/2 + -0.500039563570550664, 0, 0, 14.0011077799754186, 0, 0, 0, 0, 0, 0, -35.0027694499385465, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 14.0011077799754186, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.500039563570550664, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 0, 0.500039563570550664, 0, 0, 0, 0, -10.5008308349815639, 0, 0, 0, 0, 0, 0, 0, 0, 17.5013847249692732, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -3.50027694499385465, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 15/2, mj = -13/2 + 0, 0, -1.93664490215356767, 0, 0, 0, 0, 40.669542945224921, 0, 0, 0, 0, 0, 0, 0, 0, -67.7825715753748683, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 13.5565143150749737, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + -0.129109660143571178, 0, 0, 1.80753524200999649, 0, 1.80753524200999649, 0, 0, 0, 0, 0, 0, -27.1130286301499473, 0, 0, 0, 0, 0, 0, 0, 0, -1.80753524200999649, 0, 27.1130286301499473, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.129109660143571178, 0, -1.80753524200999649, 0, 0, 0, 0, 0, 0, + // j = 15/2, mj = -11/2 + 0.341592052595957161, 0, 0, -4.78228873634340025, 0, -4.78228873634340025, 0, 0, 0, 0, 0, 0, 71.7343310451510038, 0, 0, 0, 0, 0, 0, 0, 0, 4.78228873634340025, 0, -71.7343310451510038, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.341592052595957161, 0, 4.78228873634340025, 0, 0, 0, 0, 0, 0, + 0, 0, -1.02477615778787148, 0, 0, 0, 0, 9.22298542009084335, 0, 4.09910463115148593, 0, 0, 0, 0, 0, 0, 5.12388078893935741, 0, -40.9910463115148593, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -5.12388078893935741, 0, 20.4955231557574297, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 15/2, mj = -9/2 + 0, 0, 2.13324168473055283, 0, 0, 0, 0, -19.1991751625749755, 0, -8.53296673892221134, 0, 0, 0, 0, 0, 0, -10.6662084236527642, 0, 85.3296673892221134, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 10.6662084236527642, 0, -42.6648336946110567, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0.164095514210042526, 0, 0, -0.656382056840170103, 0, -3.93829234104102062, 0, 0, 0, 0, -1.64095514210042526, 0, 19.6914617052051031, 0, 6.56382056840170103, 0, 0, 0, 0, 0, 0, -0.656382056840170103, 0, 19.6914617052051031, 0, -39.3829234104102062, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.164095514210042526, 0, -3.93829234104102062, 0, 6.56382056840170103, 0, 0, 0, 0, + // j = 15/2, mj = -7/2 + -0.284221767905934336, 0, 0, 1.13688707162373734, 0, 6.82132242974242407, 0, 0, 0, 0, 2.84221767905934336, 0, -34.1066121487121203, 0, -11.3688707162373734, 0, 0, 0, 0, 0, 0, 1.13688707162373734, 0, -34.1066121487121203, 0, 68.2132242974242407, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.284221767905934336, 0, 6.82132242974242407, 0, -11.3688707162373734, 0, 0, 0, 0, + 0, 0, 1.42110883952967168, 0, 0, 0, 0, -1.42110883952967168, 0, -9.47405893019781121, 0, 0, 0, 0, 0, 0, -7.1055441976483584, 0, 18.9481178603956224, 0, 7.57924714415824896, 0, 0, 0, 0, 0, 0, 0, 0, -4.26332651858901504, 0, 28.4221767905934336, 0, -22.7377414324747469, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 15/2, mj = -5/2 + 0, 0, -2.10784504514364487, 0, 0, 0, 0, 2.10784504514364487, 0, 14.0523003009576325, 0, 0, 0, 0, 0, 0, 10.5392252257182244, 0, -28.104600601915265, 0, -11.241840240766106, 0, 0, 0, 0, 0, 0, 0, 0, 6.32353513543093462, 0, -42.1569009028728975, 0, 33.725520722298318, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + -0.191622276831240443, 0, 0, -0.383244553662480886, 0, 5.74866830493721329, 0, 0, 0, 0, 0, 0, 5.74866830493721329, 0, -15.3297821464992355, 0, 0, 0, 0, 0, 0, 0.383244553662480886, 0, -5.74866830493721329, 0, 0, 0, 6.13191285859969418, 0, 0, 0, 0, 0, 0, 0, 0, 0.191622276831240443, 0, -5.74866830493721329, 0, 15.3297821464992355, 0, -6.13191285859969418, 0, 0, + // j = 15/2, mj = -3/2 + 0.247383295643247195, 0, 0, 0.49476659128649439, 0, -7.42149886929741585, 0, 0, 0, 0, 0, 0, -7.42149886929741585, 0, 19.7906636514597756, 0, 0, 0, 0, 0, 0, -0.49476659128649439, 0, 7.42149886929741585, 0, 0, 0, -7.91626546058391024, 0, 0, 0, 0, 0, 0, 0, 0, -0.247383295643247195, 0, 7.42149886929741585, 0, -19.7906636514597756, 0, 7.91626546058391024, 0, 0, + 0, 0, -1.73168306950273036, 0, 0, 0, 0, -5.19504920850819109, 0, 13.8534645560218429, 0, 0, 0, 0, 0, 0, -5.19504920850819109, 0, 27.7069291120436858, 0, -16.6241574672262115, 0, 0, 0, 0, 0, 0, 0, 0, -1.73168306950273036, 0, 13.8534645560218429, 0, -16.6241574672262115, 0, 3.16650618423356409, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 15/2, mj = -1/2 + 0, 0, 1.96354403635080146, 0, 0, 0, 0, 5.89063210905240439, 0, -15.7083522908064117, 0, 0, 0, 0, 0, 0, 5.89063210905240439, 0, -31.4167045816128234, 0, 18.850022748967694, 0, 0, 0, 0, 0, 0, 0, 0, 1.96354403635080146, 0, -15.7083522908064117, 0, 18.850022748967694, 0, -3.5904805236128941, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0.218171559594533496, 0, 0, 0.872686238378133983, 0, -6.98148990702507186, 0, 0, 0, 0, 1.30902935756720097, 0, -20.9444697210752156, 0, 20.9444697210752156, 0, 0, 0, 0, 0, 0, 0.872686238378133983, 0, -20.9444697210752156, 0, 41.8889394421504312, 0, -11.170383851240115, 0, 0, 0, 0, 0, 0, 0, 0, 0.218171559594533496, 0, -6.98148990702507186, 0, 20.9444697210752156, 0, -11.170383851240115, 0, 0.797884560802865356, + // j = 15/2, mj = 1/2 + -0.218171559594533496, 0, 0, -0.872686238378133983, 0, 6.98148990702507186, 0, 0, 0, 0, -1.30902935756720097, 0, 20.9444697210752156, 0, -20.9444697210752156, 0, 0, 0, 0, 0, 0, -0.872686238378133983, 0, 20.9444697210752156, 0, -41.8889394421504312, 0, 11.170383851240115, 0, 0, 0, 0, 0, 0, 0, 0, -0.218171559594533496, 0, 6.98148990702507186, 0, -20.9444697210752156, 0, 11.170383851240115, 0, -0.797884560802865356, + 0, 0, 1.96354403635080146, 0, 0, 0, 0, 5.89063210905240439, 0, -15.7083522908064117, 0, 0, 0, 0, 0, 0, 5.89063210905240439, 0, -31.4167045816128234, 0, 18.850022748967694, 0, 0, 0, 0, 0, 0, 0, 0, 1.96354403635080146, 0, -15.7083522908064117, 0, 18.850022748967694, 0, -3.5904805236128941, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 15/2, mj = 3/2 + 0, 0, -1.73168306950273036, 0, 0, 0, 0, -5.19504920850819109, 0, 13.8534645560218429, 0, 0, 0, 0, 0, 0, -5.19504920850819109, 0, 27.7069291120436858, 0, -16.6241574672262115, 0, 0, 0, 0, 0, 0, 0, 0, -1.73168306950273036, 0, 13.8534645560218429, 0, -16.6241574672262115, 0, 3.16650618423356409, 0, 0, 0, 0, 0, 0, 0, 0, 0, + -0.247383295643247195, 0, 0, -0.49476659128649439, 0, 7.42149886929741585, 0, 0, 0, 0, 0, 0, 7.42149886929741585, 0, -19.7906636514597756, 0, 0, 0, 0, 0, 0, 0.49476659128649439, 0, -7.42149886929741585, 0, 0, 0, 7.91626546058391024, 0, 0, 0, 0, 0, 0, 0, 0, 0.247383295643247195, 0, -7.42149886929741585, 0, 19.7906636514597756, 0, -7.91626546058391024, 0, 0, + // j = 15/2, mj = 5/2 + 0.191622276831240443, 0, 0, 0.383244553662480886, 0, -5.74866830493721329, 0, 0, 0, 0, 0, 0, -5.74866830493721329, 0, 15.3297821464992355, 0, 0, 0, 0, 0, 0, -0.383244553662480886, 0, 5.74866830493721329, 0, 0, 0, -6.13191285859969418, 0, 0, 0, 0, 0, 0, 0, 0, -0.191622276831240443, 0, 5.74866830493721329, 0, -15.3297821464992355, 0, 6.13191285859969418, 0, 0, + 0, 0, -2.10784504514364487, 0, 0, 0, 0, 2.10784504514364487, 0, 14.0523003009576325, 0, 0, 0, 0, 0, 0, 10.5392252257182244, 0, -28.104600601915265, 0, -11.241840240766106, 0, 0, 0, 0, 0, 0, 0, 0, 6.32353513543093462, 0, -42.1569009028728975, 0, 33.725520722298318, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 15/2, mj = 7/2 + 0, 0, 1.42110883952967168, 0, 0, 0, 0, -1.42110883952967168, 0, -9.47405893019781121, 0, 0, 0, 0, 0, 0, -7.1055441976483584, 0, 18.9481178603956224, 0, 7.57924714415824896, 0, 0, 0, 0, 0, 0, 0, 0, -4.26332651858901504, 0, 28.4221767905934336, 0, -22.7377414324747469, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0.284221767905934336, 0, 0, -1.13688707162373734, 0, -6.82132242974242407, 0, 0, 0, 0, -2.84221767905934336, 0, 34.1066121487121203, 0, 11.3688707162373734, 0, 0, 0, 0, 0, 0, -1.13688707162373734, 0, 34.1066121487121203, 0, -68.2132242974242407, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.284221767905934336, 0, -6.82132242974242407, 0, 11.3688707162373734, 0, 0, 0, 0, + // j = 15/2, mj = 9/2 + -0.164095514210042526, 0, 0, 0.656382056840170103, 0, 3.93829234104102062, 0, 0, 0, 0, 1.64095514210042526, 0, -19.6914617052051031, 0, -6.56382056840170103, 0, 0, 0, 0, 0, 0, 0.656382056840170103, 0, -19.6914617052051031, 0, 39.3829234104102062, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.164095514210042526, 0, 3.93829234104102062, 0, -6.56382056840170103, 0, 0, 0, 0, + 0, 0, 2.13324168473055283, 0, 0, 0, 0, -19.1991751625749755, 0, -8.53296673892221134, 0, 0, 0, 0, 0, 0, -10.6662084236527642, 0, 85.3296673892221134, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 10.6662084236527642, 0, -42.6648336946110567, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 15/2, mj = 11/2 + 0, 0, -1.02477615778787148, 0, 0, 0, 0, 9.22298542009084335, 0, 4.09910463115148593, 0, 0, 0, 0, 0, 0, 5.12388078893935741, 0, -40.9910463115148593, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -5.12388078893935741, 0, 20.4955231557574297, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + -0.341592052595957161, 0, 0, 4.78228873634340025, 0, 4.78228873634340025, 0, 0, 0, 0, 0, 0, -71.7343310451510038, 0, 0, 0, 0, 0, 0, 0, 0, -4.78228873634340025, 0, 71.7343310451510038, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.341592052595957161, 0, -4.78228873634340025, 0, 0, 0, 0, 0, 0, + // j = 15/2, mj = 13/2 + 0.129109660143571178, 0, 0, -1.80753524200999649, 0, -1.80753524200999649, 0, 0, 0, 0, 0, 0, 27.1130286301499473, 0, 0, 0, 0, 0, 0, 0, 0, 1.80753524200999649, 0, -27.1130286301499473, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.129109660143571178, 0, 1.80753524200999649, 0, 0, 0, 0, 0, 0, + 0, 0, -1.93664490215356767, 0, 0, 0, 0, 40.669542945224921, 0, 0, 0, 0, 0, 0, 0, 0, -67.7825715753748683, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 13.5565143150749737, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 15/2, mj = 15/2 + 0, 0, 0.500039563570550664, 0, 0, 0, 0, -10.5008308349815639, 0, 0, 0, 0, 0, 0, 0, 0, 17.5013847249692732, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -3.50027694499385465, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0.500039563570550664, 0, 0, -14.0011077799754186, 0, 0, 0, 0, 0, 0, 35.0027694499385465, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -14.0011077799754186, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.500039563570550664, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 17/2, mj = -17/2 + 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0.51542898439728431, 0, 0, -14.4320115631239607, 0, 0, 0, 0, 0, 0, 36.0800289078099017, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -14.4320115631239607, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.51542898439728431, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 17/2, mj = -15/2 + 0.125009890892637666, 0, 0, -3.50027694499385465, 0, 0, 0, 0, 0, 0, 8.75069236248463662, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -3.50027694499385465, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.125009890892637666, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 0, 2.00015825428220266, 0, 0, 0, 0, -42.0033233399262558, 0, 0, 0, 0, 0, 0, 0, 0, 70.005538899877093, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -14.0011077799754186, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 17/2, mj = -13/2 + 0, 0, 0.707162732524596178, 0, 0, 0, 0, -14.8504173830165197, 0, 0, 0, 0, 0, 0, 0, 0, 24.7506956383608662, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -4.95013912767217325, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + -0.353581366262298089, 0, 0, 4.95013912767217325, 0, 4.95013912767217325, 0, 0, 0, 0, 0, 0, -74.2520869150825987, 0, 0, 0, 0, 0, 0, 0, 0, -4.95013912767217325, 0, 74.2520869150825987, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.353581366262298089, 0, -4.95013912767217325, 0, 0, 0, 0, 0, 0, + // j = 17/2, mj = -11/2 + -0.158126394107949853, 0, 0, 2.21376951751129794, 0, 2.21376951751129794, 0, 0, 0, 0, 0, 0, -33.2065427626694691, 0, 0, 0, 0, 0, 0, 0, 0, -2.21376951751129794, 0, 33.2065427626694691, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.158126394107949853, 0, -2.21376951751129794, 0, 0, 0, 0, 0, 0, + 0, 0, -2.21376951751129794, 0, 0, 0, 0, 19.9239256576016814, 0, 8.85507807004519175, 0, 0, 0, 0, 0, 0, 11.0688475875564897, 0, -88.5507807004519175, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -11.0688475875564897, 0, 44.2753903502259587, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 17/2, mj = -9/2 + 0, 0, -1.18330958111587602, 0, 0, 0, 0, 10.6497862300428841, 0, 4.73323832446350406, 0, 0, 0, 0, 0, 0, 5.91654790557938008, 0, -47.3323832446350406, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -5.91654790557938008, 0, 23.6661916223175203, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0.295827395278969004, 0, 0, -1.18330958111587602, 0, -7.0998574866952561, 0, 0, 0, 0, -2.95827395278969004, 0, 35.4992874334762805, 0, 11.8330958111587602, 0, 0, 0, 0, 0, 0, -1.18330958111587602, 0, 35.4992874334762805, 0, -70.998574866952561, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.295827395278969004, 0, -7.0998574866952561, 0, 11.8330958111587602, 0, 0, 0, 0, + // j = 17/2, mj = -7/2 + 0.183464362288218895, 0, 0, -0.733857449152875582, 0, -4.40314469491725349, 0, 0, 0, 0, -1.83464362288218895, 0, 22.0157234745862674, 0, 7.33857449152875582, 0, 0, 0, 0, 0, 0, -0.733857449152875582, 0, 22.0157234745862674, 0, -44.0314469491725349, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.183464362288218895, 0, -4.40314469491725349, 0, 7.33857449152875582, 0, 0, 0, 0, + 0, 0, 2.20157234745862674, 0, 0, 0, 0, -2.20157234745862674, 0, -14.6771489830575116, 0, 0, 0, 0, 0, 0, -11.0078617372931337, 0, 29.3542979661150233, 0, 11.7417191864460093, 0, 0, 0, 0, 0, 0, 0, 0, -6.60471704237588023, 0, 44.0314469491725349, 0, -35.2251575593380279, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 17/2, mj = -5/2 + 0, 0, 1.55674673616078096, 0, 0, 0, 0, -1.55674673616078096, 0, -10.3783115744052064, 0, 0, 0, 0, 0, 0, -7.7837336808039048, 0, 20.7566231488104128, 0, 8.30264925952416512, 0, 0, 0, 0, 0, 0, 0, 0, -4.67024020848234288, 0, 31.1349347232156192, 0, -24.9079477785724953, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + -0.25945778936013016, 0, 0, -0.51891557872026032, 0, 7.7837336808039048, 0, 0, 0, 0, 0, 0, 7.7837336808039048, 0, -20.7566231488104128, 0, 0, 0, 0, 0, 0, 0.51891557872026032, 0, -7.7837336808039048, 0, 0, 0, 8.30264925952416512, 0, 0, 0, 0, 0, 0, 0, 0, 0.25945778936013016, 0, -7.7837336808039048, 0, 20.7566231488104128, 0, -8.30264925952416512, 0, 0, + // j = 17/2, mj = -3/2 + -0.206975714696966254, 0, 0, -0.413951429393932508, 0, 6.20927144090898762, 0, 0, 0, 0, 0, 0, 6.20927144090898762, 0, -16.5580571757573003, 0, 0, 0, 0, 0, 0, 0.413951429393932508, 0, -6.20927144090898762, 0, 0, 0, 6.62322287030292013, 0, 0, 0, 0, 0, 0, 0, 0, 0.206975714696966254, 0, -6.20927144090898762, 0, 16.5580571757573003, 0, -6.62322287030292013, 0, 0, + 0, 0, -2.06975714696966254, 0, 0, 0, 0, -6.20927144090898762, 0, 16.5580571757573003, 0, 0, 0, 0, 0, 0, -6.20927144090898762, 0, 33.1161143515146006, 0, -19.8696686109087604, 0, 0, 0, 0, 0, 0, 0, 0, -2.06975714696966254, 0, 16.5580571757573003, 0, -19.8696686109087604, 0, 3.78469878303024007, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 17/2, mj = -1/2 + 0, 0, -1.85124707101607532, 0, 0, 0, 0, -5.55374121304822595, 0, 14.8099765681286025, 0, 0, 0, 0, 0, 0, -5.55374121304822595, 0, 29.6199531362572051, 0, -17.771971881754323, 0, 0, 0, 0, 0, 0, 0, 0, -1.85124707101607532, 0, 14.8099765681286025, 0, -17.771971881754323, 0, 3.38513750128653772, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0.231405883877009415, 0, 0, 0.925623535508037658, 0, -7.40498828406430127, 0, 0, 0, 0, 1.38843530326205649, 0, -22.2149648521929038, 0, 22.2149648521929038, 0, 0, 0, 0, 0, 0, 0.925623535508037658, 0, -22.2149648521929038, 0, 44.4299297043858076, 0, -11.847981254502882, 0, 0, 0, 0, 0, 0, 0, 0, 0.231405883877009415, 0, -7.40498828406430127, 0, 22.2149648521929038, 0, -11.847981254502882, 0, 0.84628437532163443, + // j = 17/2, mj = 1/2 + 0.231405883877009415, 0, 0, 0.925623535508037658, 0, -7.40498828406430127, 0, 0, 0, 0, 1.38843530326205649, 0, -22.2149648521929038, 0, 22.2149648521929038, 0, 0, 0, 0, 0, 0, 0.925623535508037658, 0, -22.2149648521929038, 0, 44.4299297043858076, 0, -11.847981254502882, 0, 0, 0, 0, 0, 0, 0, 0, 0.231405883877009415, 0, -7.40498828406430127, 0, 22.2149648521929038, 0, -11.847981254502882, 0, 0.84628437532163443, + 0, 0, 1.85124707101607532, 0, 0, 0, 0, 5.55374121304822595, 0, -14.8099765681286025, 0, 0, 0, 0, 0, 0, 5.55374121304822595, 0, -29.6199531362572051, 0, 17.771971881754323, 0, 0, 0, 0, 0, 0, 0, 0, 1.85124707101607532, 0, -14.8099765681286025, 0, 17.771971881754323, 0, -3.38513750128653772, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 17/2, mj = 3/2 + 0, 0, 2.06975714696966254, 0, 0, 0, 0, 6.20927144090898762, 0, -16.5580571757573003, 0, 0, 0, 0, 0, 0, 6.20927144090898762, 0, -33.1161143515146006, 0, 19.8696686109087604, 0, 0, 0, 0, 0, 0, 0, 0, 2.06975714696966254, 0, -16.5580571757573003, 0, 19.8696686109087604, 0, -3.78469878303024007, 0, 0, 0, 0, 0, 0, 0, 0, 0, + -0.206975714696966254, 0, 0, -0.413951429393932508, 0, 6.20927144090898762, 0, 0, 0, 0, 0, 0, 6.20927144090898762, 0, -16.5580571757573003, 0, 0, 0, 0, 0, 0, 0.413951429393932508, 0, -6.20927144090898762, 0, 0, 0, 6.62322287030292013, 0, 0, 0, 0, 0, 0, 0, 0, 0.206975714696966254, 0, -6.20927144090898762, 0, 16.5580571757573003, 0, -6.62322287030292013, 0, 0, + // j = 17/2, mj = 5/2 + -0.25945778936013016, 0, 0, -0.51891557872026032, 0, 7.7837336808039048, 0, 0, 0, 0, 0, 0, 7.7837336808039048, 0, -20.7566231488104128, 0, 0, 0, 0, 0, 0, 0.51891557872026032, 0, -7.7837336808039048, 0, 0, 0, 8.30264925952416512, 0, 0, 0, 0, 0, 0, 0, 0, 0.25945778936013016, 0, -7.7837336808039048, 0, 20.7566231488104128, 0, -8.30264925952416512, 0, 0, + 0, 0, -1.55674673616078096, 0, 0, 0, 0, 1.55674673616078096, 0, 10.3783115744052064, 0, 0, 0, 0, 0, 0, 7.7837336808039048, 0, -20.7566231488104128, 0, -8.30264925952416512, 0, 0, 0, 0, 0, 0, 0, 0, 4.67024020848234288, 0, -31.1349347232156192, 0, 24.9079477785724953, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 17/2, mj = 7/2 + 0, 0, -2.20157234745862674, 0, 0, 0, 0, 2.20157234745862674, 0, 14.6771489830575116, 0, 0, 0, 0, 0, 0, 11.0078617372931337, 0, -29.3542979661150233, 0, -11.7417191864460093, 0, 0, 0, 0, 0, 0, 0, 0, 6.60471704237588023, 0, -44.0314469491725349, 0, 35.2251575593380279, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0.183464362288218895, 0, 0, -0.733857449152875582, 0, -4.40314469491725349, 0, 0, 0, 0, -1.83464362288218895, 0, 22.0157234745862674, 0, 7.33857449152875582, 0, 0, 0, 0, 0, 0, -0.733857449152875582, 0, 22.0157234745862674, 0, -44.0314469491725349, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.183464362288218895, 0, -4.40314469491725349, 0, 7.33857449152875582, 0, 0, 0, 0, + // j = 17/2, mj = 9/2 + 0.295827395278969004, 0, 0, -1.18330958111587602, 0, -7.0998574866952561, 0, 0, 0, 0, -2.95827395278969004, 0, 35.4992874334762805, 0, 11.8330958111587602, 0, 0, 0, 0, 0, 0, -1.18330958111587602, 0, 35.4992874334762805, 0, -70.998574866952561, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.295827395278969004, 0, -7.0998574866952561, 0, 11.8330958111587602, 0, 0, 0, 0, + 0, 0, 1.18330958111587602, 0, 0, 0, 0, -10.6497862300428841, 0, -4.73323832446350406, 0, 0, 0, 0, 0, 0, -5.91654790557938008, 0, 47.3323832446350406, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 5.91654790557938008, 0, -23.6661916223175203, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 17/2, mj = 11/2 + 0, 0, 2.21376951751129794, 0, 0, 0, 0, -19.9239256576016814, 0, -8.85507807004519175, 0, 0, 0, 0, 0, 0, -11.0688475875564897, 0, 88.5507807004519175, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 11.0688475875564897, 0, -44.2753903502259587, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + -0.158126394107949853, 0, 0, 2.21376951751129794, 0, 2.21376951751129794, 0, 0, 0, 0, 0, 0, -33.2065427626694691, 0, 0, 0, 0, 0, 0, 0, 0, -2.21376951751129794, 0, 33.2065427626694691, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.158126394107949853, 0, -2.21376951751129794, 0, 0, 0, 0, 0, 0, + // j = 17/2, mj = 13/2 + -0.353581366262298089, 0, 0, 4.95013912767217325, 0, 4.95013912767217325, 0, 0, 0, 0, 0, 0, -74.2520869150825987, 0, 0, 0, 0, 0, 0, 0, 0, -4.95013912767217325, 0, 74.2520869150825987, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.353581366262298089, 0, -4.95013912767217325, 0, 0, 0, 0, 0, 0, + 0, 0, -0.707162732524596178, 0, 0, 0, 0, 14.8504173830165197, 0, 0, 0, 0, 0, 0, 0, 0, -24.7506956383608662, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 4.95013912767217325, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 17/2, mj = 15/2 + 0, 0, -2.00015825428220266, 0, 0, 0, 0, 42.0033233399262558, 0, 0, 0, 0, 0, 0, 0, 0, -70.005538899877093, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 14.0011077799754186, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0.125009890892637666, 0, 0, -3.50027694499385465, 0, 0, 0, 0, 0, 0, 8.75069236248463662, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -3.50027694499385465, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.125009890892637666, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 17/2, mj = 17/2 + 0.51542898439728431, 0, 0, -14.4320115631239607, 0, 0, 0, 0, 0, 0, 36.0800289078099017, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -14.4320115631239607, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.51542898439728431, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 17/2, mj = -17/2 + -0.51542898439728431, 0, 0, 18.5554434383022352, 0, 0, 0, 0, 0, 0, -64.944052034057823, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 43.296034689371882, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -4.63886085957555879, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 0, 0.51542898439728431, 0, 0, 0, 0, -14.4320115631239607, 0, 0, 0, 0, 0, 0, 0, 0, 36.0800289078099017, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -14.4320115631239607, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.51542898439728431, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 17/2, mj = -15/2 + 0, 0, -2.12516814517484032, 0, 0, 0, 0, 59.504708064895529, 0, 0, 0, 0, 0, 0, 0, 0, -148.761770162238823, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 59.504708064895529, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.12516814517484032, 0, 0, 0, 0, 0, 0, 0, 0, + -0.125009890892637666, 0, 0, 2.50019781785275332, 0, 2.00015825428220266, 0, 0, 0, 0, -1.75013847249692732, 0, -42.0033233399262558, 0, 0, 0, 0, 0, 0, 0, 0, -3.50027694499385465, 0, 70.005538899877093, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.875069236248463662, 0, -14.0011077799754186, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 17/2, mj = -13/2 + 0.353581366262298089, 0, 0, -7.07162732524596178, 0, -5.65730186019676943, 0, 0, 0, 0, 4.95013912767217325, 0, 118.803339064132158, 0, 0, 0, 0, 0, 0, 0, 0, 9.9002782553443465, 0, -198.00556510688693, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.47506956383608662, 0, 39.601113021377386, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 0, -1.06074409878689427, 0, 0, 0, 0, 14.8504173830165197, 0, 4.95013912767217325, 0, 0, 0, 0, 0, 0, 0, 0, -74.2520869150825987, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -14.8504173830165197, 0, 74.2520869150825987, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.06074409878689427, 0, -4.95013912767217325, 0, 0, 0, 0, 0, 0, + // j = 17/2, mj = -11/2 + 0, 0, 2.37189591161924779, 0, 0, 0, 0, -33.2065427626694691, 0, -11.0688475875564897, 0, 0, 0, 0, 0, 0, 0, 0, 166.032713813347345, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 33.2065427626694691, 0, -166.032713813347345, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.37189591161924779, 0, 11.0688475875564897, 0, 0, 0, 0, 0, 0, + 0.158126394107949853, 0, 0, -1.26501115286359882, 0, -4.42753903502259587, 0, 0, 0, 0, -2.21376951751129794, 0, 39.8478513152033629, 0, 8.85507807004519175, 0, 0, 0, 0, 0, 0, 0, 0, 22.1376951751129794, 0, -88.5507807004519175, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.790631970539749263, 0, -22.1376951751129794, 0, 44.2753903502259587, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 17/2, mj = -9/2 + -0.295827395278969004, 0, 0, 2.36661916223175203, 0, 8.28316706781113211, 0, 0, 0, 0, 4.14158353390556606, 0, -74.548503610300189, 0, -16.5663341356222642, 0, 0, 0, 0, 0, 0, 0, 0, -41.4158353390556606, 0, 165.663341356222642, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1.47913697639484502, 0, 41.4158353390556606, 0, -82.8316706781113211, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 0, 1.47913697639484502, 0, 0, 0, 0, -5.91654790557938008, 0, -11.8330958111587602, 0, 0, 0, 0, 0, 0, -14.7913697639484502, 0, 59.1654790557938008, 0, 11.8330958111587602, 0, 0, 0, 0, 0, 0, 0, 0, -5.91654790557938008, 0, 59.1654790557938008, 0, -70.998574866952561, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.47913697639484502, 0, -11.8330958111587602, 0, 11.8330958111587602, 0, 0, 0, 0, + // j = 17/2, mj = -7/2 + 0, 0, -2.38503670974684564, 0, 0, 0, 0, 9.54014683898738256, 0, 19.0802936779747651, 0, 0, 0, 0, 0, 0, 23.8503670974684564, 0, -95.4014683898738256, 0, -19.0802936779747651, 0, 0, 0, 0, 0, 0, 0, 0, 9.54014683898738256, 0, -95.4014683898738256, 0, 114.481762067848591, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.38503670974684564, 0, 19.0802936779747651, 0, -19.0802936779747651, 0, 0, 0, 0, + -0.183464362288218895, 0, 0, 0, 0, 6.60471704237588023, 0, 0, 0, 0, 1.10078617372931337, 0, -6.60471704237588023, 0, -22.0157234745862674, 0, 0, 0, 0, 0, 0, 1.46771489830575116, 0, -33.0235852118794012, 0, 44.0314469491725349, 0, 11.7417191864460093, 0, 0, 0, 0, 0, 0, 0, 0, 0.550393086864656686, 0, -19.8141511271276407, 0, 66.0471704237588023, 0, -35.2251575593380279, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 17/2, mj = -5/2 + 0.25945778936013016, 0, 0, 0, 0, -9.34048041696468576, 0, 0, 0, 0, -1.55674673616078096, 0, 9.34048041696468576, 0, 31.1349347232156192, 0, 0, 0, 0, 0, 0, -2.07566231488104128, 0, 46.7024020848234288, 0, -62.2698694464312384, 0, -16.6052985190483302, 0, 0, 0, 0, 0, 0, 0, 0, -0.77837336808039048, 0, 28.0214412508940573, 0, -93.4048041696468576, 0, 49.8158955571449907, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 0, -1.81620452552091112, 0, 0, 0, 0, -3.63240905104182224, 0, 18.1620452552091112, 0, 0, 0, 0, 0, 0, 0, 0, 18.1620452552091112, 0, -29.0592724083345779, 0, 0, 0, 0, 0, 0, 0, 0, 3.63240905104182224, 0, -18.1620452552091112, 0, 0, 0, 8.30264925952416512, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.81620452552091112, 0, -18.1620452552091112, 0, 29.0592724083345779, 0, -8.30264925952416512, 0, 0, + // j = 17/2, mj = -3/2 + 0, 0, 2.27673286166662879, 0, 0, 0, 0, 4.55346572333325759, 0, -22.7673286166662879, 0, 0, 0, 0, 0, 0, 0, 0, -22.7673286166662879, 0, 36.4277257866660607, 0, 0, 0, 0, 0, 0, 0, 0, -4.55346572333325759, 0, 22.7673286166662879, 0, 0, 0, -10.4079216533331602, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.27673286166662879, 0, 22.7673286166662879, 0, -36.4277257866660607, 0, 10.4079216533331602, 0, 0, + 0.206975714696966254, 0, 0, 0.827902858787865016, 0, -8.27902858787865016, 0, 0, 0, 0, 1.24185428818179752, 0, -24.8370857636359505, 0, 33.1161143515146006, 0, 0, 0, 0, 0, 0, 0.827902858787865016, 0, -24.8370857636359505, 0, 66.2322287030292013, 0, -26.4928914812116805, 0, 0, 0, 0, 0, 0, 0, 0, 0.206975714696966254, 0, -8.27902858787865016, 0, 33.1161143515146006, 0, -26.4928914812116805, 0, 3.78469878303024007, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 17/2, mj = -1/2 + -0.231405883877009415, 0, 0, -0.925623535508037658, 0, 9.25623535508037658, 0, 0, 0, 0, -1.38843530326205649, 0, 27.7687060652411297, 0, -37.0249414203215063, 0, 0, 0, 0, 0, 0, -0.925623535508037658, 0, 27.7687060652411297, 0, -74.0498828406430127, 0, 29.6199531362572051, 0, 0, 0, 0, 0, 0, 0, 0, -0.231405883877009415, 0, 9.25623535508037658, 0, -37.0249414203215063, 0, 29.6199531362572051, 0, -4.23142187660817215, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 0, 2.08265295489308473, 0, 0, 0, 0, 8.33061181957233892, 0, -22.2149648521929038, 0, 0, 0, 0, 0, 0, 12.4959177293585084, 0, -66.6448945565787114, 0, 39.9869367339472268, 0, 0, 0, 0, 0, 0, 0, 0, 8.33061181957233892, 0, -66.6448945565787114, 0, 79.9738734678944537, 0, -15.2331187557894197, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.08265295489308473, 0, -22.2149648521929038, 0, 39.9869367339472268, 0, -15.2331187557894197, 0, 0.84628437532163443, + // j = 17/2, mj = 1/2 + 0, 0, -2.08265295489308473, 0, 0, 0, 0, -8.33061181957233892, 0, 22.2149648521929038, 0, 0, 0, 0, 0, 0, -12.4959177293585084, 0, 66.6448945565787114, 0, -39.9869367339472268, 0, 0, 0, 0, 0, 0, 0, 0, -8.33061181957233892, 0, 66.6448945565787114, 0, -79.9738734678944537, 0, 15.2331187557894197, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.08265295489308473, 0, 22.2149648521929038, 0, -39.9869367339472268, 0, 15.2331187557894197, 0, -0.84628437532163443, + -0.231405883877009415, 0, 0, -0.925623535508037658, 0, 9.25623535508037658, 0, 0, 0, 0, -1.38843530326205649, 0, 27.7687060652411297, 0, -37.0249414203215063, 0, 0, 0, 0, 0, 0, -0.925623535508037658, 0, 27.7687060652411297, 0, -74.0498828406430127, 0, 29.6199531362572051, 0, 0, 0, 0, 0, 0, 0, 0, -0.231405883877009415, 0, 9.25623535508037658, 0, -37.0249414203215063, 0, 29.6199531362572051, 0, -4.23142187660817215, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 17/2, mj = 3/2 + 0.206975714696966254, 0, 0, 0.827902858787865016, 0, -8.27902858787865016, 0, 0, 0, 0, 1.24185428818179752, 0, -24.8370857636359505, 0, 33.1161143515146006, 0, 0, 0, 0, 0, 0, 0.827902858787865016, 0, -24.8370857636359505, 0, 66.2322287030292013, 0, -26.4928914812116805, 0, 0, 0, 0, 0, 0, 0, 0, 0.206975714696966254, 0, -8.27902858787865016, 0, 33.1161143515146006, 0, -26.4928914812116805, 0, 3.78469878303024007, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 0, -2.27673286166662879, 0, 0, 0, 0, -4.55346572333325759, 0, 22.7673286166662879, 0, 0, 0, 0, 0, 0, 0, 0, 22.7673286166662879, 0, -36.4277257866660607, 0, 0, 0, 0, 0, 0, 0, 0, 4.55346572333325759, 0, -22.7673286166662879, 0, 0, 0, 10.4079216533331602, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.27673286166662879, 0, -22.7673286166662879, 0, 36.4277257866660607, 0, -10.4079216533331602, 0, 0, + // j = 17/2, mj = 5/2 + 0, 0, 1.81620452552091112, 0, 0, 0, 0, 3.63240905104182224, 0, -18.1620452552091112, 0, 0, 0, 0, 0, 0, 0, 0, -18.1620452552091112, 0, 29.0592724083345779, 0, 0, 0, 0, 0, 0, 0, 0, -3.63240905104182224, 0, 18.1620452552091112, 0, 0, 0, -8.30264925952416512, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1.81620452552091112, 0, 18.1620452552091112, 0, -29.0592724083345779, 0, 8.30264925952416512, 0, 0, + 0.25945778936013016, 0, 0, 0, 0, -9.34048041696468576, 0, 0, 0, 0, -1.55674673616078096, 0, 9.34048041696468576, 0, 31.1349347232156192, 0, 0, 0, 0, 0, 0, -2.07566231488104128, 0, 46.7024020848234288, 0, -62.2698694464312384, 0, -16.6052985190483302, 0, 0, 0, 0, 0, 0, 0, 0, -0.77837336808039048, 0, 28.0214412508940573, 0, -93.4048041696468576, 0, 49.8158955571449907, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 17/2, mj = 7/2 + -0.183464362288218895, 0, 0, 0, 0, 6.60471704237588023, 0, 0, 0, 0, 1.10078617372931337, 0, -6.60471704237588023, 0, -22.0157234745862674, 0, 0, 0, 0, 0, 0, 1.46771489830575116, 0, -33.0235852118794012, 0, 44.0314469491725349, 0, 11.7417191864460093, 0, 0, 0, 0, 0, 0, 0, 0, 0.550393086864656686, 0, -19.8141511271276407, 0, 66.0471704237588023, 0, -35.2251575593380279, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 0, 2.38503670974684564, 0, 0, 0, 0, -9.54014683898738256, 0, -19.0802936779747651, 0, 0, 0, 0, 0, 0, -23.8503670974684564, 0, 95.4014683898738256, 0, 19.0802936779747651, 0, 0, 0, 0, 0, 0, 0, 0, -9.54014683898738256, 0, 95.4014683898738256, 0, -114.481762067848591, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.38503670974684564, 0, -19.0802936779747651, 0, 19.0802936779747651, 0, 0, 0, 0, + // j = 17/2, mj = 9/2 + 0, 0, -1.47913697639484502, 0, 0, 0, 0, 5.91654790557938008, 0, 11.8330958111587602, 0, 0, 0, 0, 0, 0, 14.7913697639484502, 0, -59.1654790557938008, 0, -11.8330958111587602, 0, 0, 0, 0, 0, 0, 0, 0, 5.91654790557938008, 0, -59.1654790557938008, 0, 70.998574866952561, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1.47913697639484502, 0, 11.8330958111587602, 0, -11.8330958111587602, 0, 0, 0, 0, + -0.295827395278969004, 0, 0, 2.36661916223175203, 0, 8.28316706781113211, 0, 0, 0, 0, 4.14158353390556606, 0, -74.548503610300189, 0, -16.5663341356222642, 0, 0, 0, 0, 0, 0, 0, 0, -41.4158353390556606, 0, 165.663341356222642, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1.47913697639484502, 0, 41.4158353390556606, 0, -82.8316706781113211, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 17/2, mj = 11/2 + 0.158126394107949853, 0, 0, -1.26501115286359882, 0, -4.42753903502259587, 0, 0, 0, 0, -2.21376951751129794, 0, 39.8478513152033629, 0, 8.85507807004519175, 0, 0, 0, 0, 0, 0, 0, 0, 22.1376951751129794, 0, -88.5507807004519175, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.790631970539749263, 0, -22.1376951751129794, 0, 44.2753903502259587, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 0, -2.37189591161924779, 0, 0, 0, 0, 33.2065427626694691, 0, 11.0688475875564897, 0, 0, 0, 0, 0, 0, 0, 0, -166.032713813347345, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -33.2065427626694691, 0, 166.032713813347345, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.37189591161924779, 0, -11.0688475875564897, 0, 0, 0, 0, 0, 0, + // j = 17/2, mj = 13/2 + 0, 0, 1.06074409878689427, 0, 0, 0, 0, -14.8504173830165197, 0, -4.95013912767217325, 0, 0, 0, 0, 0, 0, 0, 0, 74.2520869150825987, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 14.8504173830165197, 0, -74.2520869150825987, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1.06074409878689427, 0, 4.95013912767217325, 0, 0, 0, 0, 0, 0, + 0.353581366262298089, 0, 0, -7.07162732524596178, 0, -5.65730186019676943, 0, 0, 0, 0, 4.95013912767217325, 0, 118.803339064132158, 0, 0, 0, 0, 0, 0, 0, 0, 9.9002782553443465, 0, -198.00556510688693, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.47506956383608662, 0, 39.601113021377386, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 17/2, mj = 15/2 + -0.125009890892637666, 0, 0, 2.50019781785275332, 0, 2.00015825428220266, 0, 0, 0, 0, -1.75013847249692732, 0, -42.0033233399262558, 0, 0, 0, 0, 0, 0, 0, 0, -3.50027694499385465, 0, 70.005538899877093, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.875069236248463662, 0, -14.0011077799754186, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 0, 2.12516814517484032, 0, 0, 0, 0, -59.504708064895529, 0, 0, 0, 0, 0, 0, 0, 0, 148.761770162238823, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -59.504708064895529, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.12516814517484032, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 17/2, mj = 17/2 + 0, 0, -0.51542898439728431, 0, 0, 0, 0, 14.4320115631239607, 0, 0, 0, 0, 0, 0, 0, 0, -36.0800289078099017, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 14.4320115631239607, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.51542898439728431, 0, 0, 0, 0, 0, 0, 0, 0, + -0.51542898439728431, 0, 0, 18.5554434383022352, 0, 0, 0, 0, 0, 0, -64.944052034057823, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 43.296034689371882, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -4.63886085957555879, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 19/2, mj = -19/2 + 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0.52955294149244958, 0, 0, -19.0639058937281849, 0, 0, 0, 0, 0, 0, 66.723670628048647, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -44.4824470853657647, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 4.76597647343204622, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 19/2, mj = -17/2 + 0.121487776695804978, 0, 0, -4.37355996104897921, 0, 0, 0, 0, 0, 0, 15.3074598636714272, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -10.2049732424476182, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.0933899902622448, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 0, 2.18677998052448961, 0, 0, 0, 0, -61.229839454685709, 0, 0, 0, 0, 0, 0, 0, 0, 153.074598636714272, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -61.229839454685709, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.18677998052448961, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 19/2, mj = -15/2 + 0, 0, 0.728926660174829869, 0, 0, 0, 0, -20.4099464848952363, 0, 0, 0, 0, 0, 0, 0, 0, 51.0248662122380908, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -20.4099464848952363, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.728926660174829869, 0, 0, 0, 0, 0, 0, 0, 0, + -0.364463330087414934, 0, 0, 7.28926660174829869, 0, 5.83141328139863895, 0, 0, 0, 0, -5.10248662122380908, 0, -122.459678909371418, 0, 0, 0, 0, 0, 0, 0, 0, -10.2049732424476182, 0, 204.099464848952363, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.55124331061190454, 0, -40.8198929697904727, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 19/2, mj = -13/2 + -0.153105222743980097, 0, 0, 3.06210445487960195, 0, 2.44968356390368156, 0, 0, 0, 0, -2.14347311841572136, 0, -51.4433548419773127, 0, 0, 0, 0, 0, 0, 0, 0, -4.28694623683144273, 0, 85.7389247366288545, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.07173655920786068, 0, -17.1477849473257709, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 0, -2.44968356390368156, 0, 0, 0, 0, 34.2955698946515418, 0, 11.4318566315505139, 0, 0, 0, 0, 0, 0, 0, 0, -171.477849473257709, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -34.2955698946515418, 0, 171.477849473257709, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.44968356390368156, 0, -11.4318566315505139, 0, 0, 0, 0, 0, 0, + // j = 19/2, mj = -11/2 + 0, 0, -1.22484178195184078, 0, 0, 0, 0, 17.1477849473257709, 0, 5.71592831577525697, 0, 0, 0, 0, 0, 0, 0, 0, -85.7389247366288545, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -17.1477849473257709, 0, 85.7389247366288545, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.22484178195184078, 0, -5.71592831577525697, 0, 0, 0, 0, 0, 0, + 0.306210445487960195, 0, 0, -2.44968356390368156, 0, -8.57389247366288545, 0, 0, 0, 0, -4.28694623683144273, 0, 77.1650322629659691, 0, 17.1477849473257709, 0, 0, 0, 0, 0, 0, 0, 0, 42.8694623683144273, 0, -171.477849473257709, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.53105222743980097, 0, -42.8694623683144273, 0, 85.7389247366288545, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 19/2, mj = -9/2 + 0.176790683131149045, 0, 0, -1.41432546504919236, 0, -4.95013912767217325, 0, 0, 0, 0, -2.47506956383608662, 0, 44.5512521490495592, 0, 9.9002782553443465, 0, 0, 0, 0, 0, 0, 0, 0, 24.7506956383608662, 0, -99.002782553443465, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.883953415655745223, 0, -24.7506956383608662, 0, 49.5013912767217325, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 0, 2.47506956383608662, 0, 0, 0, 0, -9.9002782553443465, 0, -19.800556510688693, 0, 0, 0, 0, 0, 0, -24.7506956383608662, 0, 99.002782553443465, 0, 19.800556510688693, 0, 0, 0, 0, 0, 0, 0, 0, -9.9002782553443465, 0, 99.002782553443465, 0, -118.803339064132158, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.47506956383608662, 0, -19.800556510688693, 0, 19.800556510688693, 0, 0, 0, 0, + // j = 19/2, mj = -7/2 + 0, 0, 1.62031337522288607, 0, 0, 0, 0, -6.48125350089154427, 0, -12.9625070017830885, 0, 0, 0, 0, 0, 0, -16.2031337522288607, 0, 64.8125350089154427, 0, 12.9625070017830885, 0, 0, 0, 0, 0, 0, 0, 0, -6.48125350089154427, 0, 64.8125350089154427, 0, -77.7750420106985312, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.62031337522288607, 0, -12.9625070017830885, 0, 12.9625070017830885, 0, 0, 0, 0, + -0.270052229203814345, 0, 0, 0, 0, 9.7218802513373164, 0, 0, 0, 0, 1.62031337522288607, 0, -9.7218802513373164, 0, -32.4062675044577213, 0, 0, 0, 0, 0, 0, 2.16041783363051476, 0, -48.609401256686582, 0, 64.8125350089154427, 0, 17.2833426690441181, 0, 0, 0, 0, 0, 0, 0, 0, 0.810156687611443034, 0, -29.1656407540119492, 0, 97.218802513373164, 0, -51.8500280071323542, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 19/2, mj = -5/2 + -0.198164159898117403, 0, 0, 0, 0, 7.13390975633222651, 0, 0, 0, 0, 1.18898495938870442, 0, -7.13390975633222651, 0, -23.7796991877740884, 0, 0, 0, 0, 0, 0, 1.58531327918493922, 0, -35.6695487816611326, 0, 47.5593983755481767, 0, 12.6825062334795138, 0, 0, 0, 0, 0, 0, 0, 0, 0.594492479694352209, 0, -21.4017292689966795, 0, 71.3390975633222651, 0, -38.0475187004385414, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 0, -2.37796991877740884, 0, 0, 0, 0, -4.75593983755481767, 0, 23.7796991877740884, 0, 0, 0, 0, 0, 0, 0, 0, 23.7796991877740884, 0, -38.0475187004385414, 0, 0, 0, 0, 0, 0, 0, 0, 4.75593983755481767, 0, -23.7796991877740884, 0, 0, 0, 10.8707196286967261, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.37796991877740884, 0, -23.7796991877740884, 0, 38.0475187004385414, 0, -10.8707196286967261, 0, 0, + // j = 19/2, mj = -3/2 + 0, 0, -1.9416043082307367, 0, 0, 0, 0, -3.88320861646147339, 0, 19.416043082307367, 0, 0, 0, 0, 0, 0, 0, 0, 19.416043082307367, 0, -31.0656689316917871, 0, 0, 0, 0, 0, 0, 0, 0, 3.88320861646147339, 0, -19.416043082307367, 0, 0, 0, 8.87590540905479632, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.9416043082307367, 0, -19.416043082307367, 0, 31.0656689316917871, 0, -8.87590540905479632, 0, 0, + 0.242700538528842087, 0, 0, 0.970802154115368348, 0, -9.70802154115368348, 0, 0, 0, 0, 1.45620323117305252, 0, -29.1240646234610504, 0, 38.8320861646147339, 0, 0, 0, 0, 0, 0, 0.970802154115368348, 0, -29.1240646234610504, 0, 77.6641723292294678, 0, -31.0656689316917871, 0, 0, 0, 0, 0, 0, 0, 0, 0.242700538528842087, 0, -9.70802154115368348, 0, 38.8320861646147339, 0, -31.0656689316917871, 0, 4.43795270452739816, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 19/2, mj = -1/2 + 0.219530897104735508, 0, 0, 0.878123588418942033, 0, -8.78123588418942033, 0, 0, 0, 0, 1.31718538262841305, 0, -26.343707652568261, 0, 35.1249435367576813, 0, 0, 0, 0, 0, 0, 0.878123588418942033, 0, -26.343707652568261, 0, 70.2498870735153626, 0, -28.0999548294061451, 0, 0, 0, 0, 0, 0, 0, 0, 0.219530897104735508, 0, -8.78123588418942033, 0, 35.1249435367576813, 0, -28.0999548294061451, 0, 4.01427926134373501, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 0, 2.19530897104735508, 0, 0, 0, 0, 8.78123588418942033, 0, -23.4166290245051209, 0, 0, 0, 0, 0, 0, 13.1718538262841305, 0, -70.2498870735153626, 0, 42.1499322441092176, 0, 0, 0, 0, 0, 0, 0, 0, 8.78123588418942033, 0, -70.2498870735153626, 0, 84.2998644882184352, 0, -16.05711704537494, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.19530897104735508, 0, -23.4166290245051209, 0, 42.1499322441092176, 0, -16.05711704537494, 0, 0.892062058076385557, + // j = 19/2, mj = 1/2 + 0, 0, 2.19530897104735508, 0, 0, 0, 0, 8.78123588418942033, 0, -23.4166290245051209, 0, 0, 0, 0, 0, 0, 13.1718538262841305, 0, -70.2498870735153626, 0, 42.1499322441092176, 0, 0, 0, 0, 0, 0, 0, 0, 8.78123588418942033, 0, -70.2498870735153626, 0, 84.2998644882184352, 0, -16.05711704537494, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.19530897104735508, 0, -23.4166290245051209, 0, 42.1499322441092176, 0, -16.05711704537494, 0, 0.892062058076385557, + -0.219530897104735508, 0, 0, -0.878123588418942033, 0, 8.78123588418942033, 0, 0, 0, 0, -1.31718538262841305, 0, 26.343707652568261, 0, -35.1249435367576813, 0, 0, 0, 0, 0, 0, -0.878123588418942033, 0, 26.343707652568261, 0, -70.2498870735153626, 0, 28.0999548294061451, 0, 0, 0, 0, 0, 0, 0, 0, -0.219530897104735508, 0, 8.78123588418942033, 0, -35.1249435367576813, 0, 28.0999548294061451, 0, -4.01427926134373501, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 19/2, mj = 3/2 + -0.242700538528842087, 0, 0, -0.970802154115368348, 0, 9.70802154115368348, 0, 0, 0, 0, -1.45620323117305252, 0, 29.1240646234610504, 0, -38.8320861646147339, 0, 0, 0, 0, 0, 0, -0.970802154115368348, 0, 29.1240646234610504, 0, -77.6641723292294678, 0, 31.0656689316917871, 0, 0, 0, 0, 0, 0, 0, 0, -0.242700538528842087, 0, 9.70802154115368348, 0, -38.8320861646147339, 0, 31.0656689316917871, 0, -4.43795270452739816, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 0, -1.9416043082307367, 0, 0, 0, 0, -3.88320861646147339, 0, 19.416043082307367, 0, 0, 0, 0, 0, 0, 0, 0, 19.416043082307367, 0, -31.0656689316917871, 0, 0, 0, 0, 0, 0, 0, 0, 3.88320861646147339, 0, -19.416043082307367, 0, 0, 0, 8.87590540905479632, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.9416043082307367, 0, -19.416043082307367, 0, 31.0656689316917871, 0, -8.87590540905479632, 0, 0, + // j = 19/2, mj = 5/2 + 0, 0, -2.37796991877740884, 0, 0, 0, 0, -4.75593983755481767, 0, 23.7796991877740884, 0, 0, 0, 0, 0, 0, 0, 0, 23.7796991877740884, 0, -38.0475187004385414, 0, 0, 0, 0, 0, 0, 0, 0, 4.75593983755481767, 0, -23.7796991877740884, 0, 0, 0, 10.8707196286967261, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.37796991877740884, 0, -23.7796991877740884, 0, 38.0475187004385414, 0, -10.8707196286967261, 0, 0, + 0.198164159898117403, 0, 0, 0, 0, -7.13390975633222651, 0, 0, 0, 0, -1.18898495938870442, 0, 7.13390975633222651, 0, 23.7796991877740884, 0, 0, 0, 0, 0, 0, -1.58531327918493922, 0, 35.6695487816611326, 0, -47.5593983755481767, 0, -12.6825062334795138, 0, 0, 0, 0, 0, 0, 0, 0, -0.594492479694352209, 0, 21.4017292689966795, 0, -71.3390975633222651, 0, 38.0475187004385414, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 19/2, mj = 7/2 + 0.270052229203814345, 0, 0, 0, 0, -9.7218802513373164, 0, 0, 0, 0, -1.62031337522288607, 0, 9.7218802513373164, 0, 32.4062675044577213, 0, 0, 0, 0, 0, 0, -2.16041783363051476, 0, 48.609401256686582, 0, -64.8125350089154427, 0, -17.2833426690441181, 0, 0, 0, 0, 0, 0, 0, 0, -0.810156687611443034, 0, 29.1656407540119492, 0, -97.218802513373164, 0, 51.8500280071323542, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 0, 1.62031337522288607, 0, 0, 0, 0, -6.48125350089154427, 0, -12.9625070017830885, 0, 0, 0, 0, 0, 0, -16.2031337522288607, 0, 64.8125350089154427, 0, 12.9625070017830885, 0, 0, 0, 0, 0, 0, 0, 0, -6.48125350089154427, 0, 64.8125350089154427, 0, -77.7750420106985312, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.62031337522288607, 0, -12.9625070017830885, 0, 12.9625070017830885, 0, 0, 0, 0, + // j = 19/2, mj = 9/2 + 0, 0, 2.47506956383608662, 0, 0, 0, 0, -9.9002782553443465, 0, -19.800556510688693, 0, 0, 0, 0, 0, 0, -24.7506956383608662, 0, 99.002782553443465, 0, 19.800556510688693, 0, 0, 0, 0, 0, 0, 0, 0, -9.9002782553443465, 0, 99.002782553443465, 0, -118.803339064132158, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.47506956383608662, 0, -19.800556510688693, 0, 19.800556510688693, 0, 0, 0, 0, + -0.176790683131149045, 0, 0, 1.41432546504919236, 0, 4.95013912767217325, 0, 0, 0, 0, 2.47506956383608662, 0, -44.5512521490495592, 0, -9.9002782553443465, 0, 0, 0, 0, 0, 0, 0, 0, -24.7506956383608662, 0, 99.002782553443465, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.883953415655745223, 0, 24.7506956383608662, 0, -49.5013912767217325, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 19/2, mj = 11/2 + -0.306210445487960195, 0, 0, 2.44968356390368156, 0, 8.57389247366288545, 0, 0, 0, 0, 4.28694623683144273, 0, -77.1650322629659691, 0, -17.1477849473257709, 0, 0, 0, 0, 0, 0, 0, 0, -42.8694623683144273, 0, 171.477849473257709, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1.53105222743980097, 0, 42.8694623683144273, 0, -85.7389247366288545, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 0, -1.22484178195184078, 0, 0, 0, 0, 17.1477849473257709, 0, 5.71592831577525697, 0, 0, 0, 0, 0, 0, 0, 0, -85.7389247366288545, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -17.1477849473257709, 0, 85.7389247366288545, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.22484178195184078, 0, -5.71592831577525697, 0, 0, 0, 0, 0, 0, + // j = 19/2, mj = 13/2 + 0, 0, -2.44968356390368156, 0, 0, 0, 0, 34.2955698946515418, 0, 11.4318566315505139, 0, 0, 0, 0, 0, 0, 0, 0, -171.477849473257709, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -34.2955698946515418, 0, 171.477849473257709, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.44968356390368156, 0, -11.4318566315505139, 0, 0, 0, 0, 0, 0, + 0.153105222743980097, 0, 0, -3.06210445487960195, 0, -2.44968356390368156, 0, 0, 0, 0, 2.14347311841572136, 0, 51.4433548419773127, 0, 0, 0, 0, 0, 0, 0, 0, 4.28694623683144273, 0, -85.7389247366288545, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1.07173655920786068, 0, 17.1477849473257709, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 19/2, mj = 15/2 + 0.364463330087414934, 0, 0, -7.28926660174829869, 0, -5.83141328139863895, 0, 0, 0, 0, 5.10248662122380908, 0, 122.459678909371418, 0, 0, 0, 0, 0, 0, 0, 0, 10.2049732424476182, 0, -204.099464848952363, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.55124331061190454, 0, 40.8198929697904727, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 0, 0.728926660174829869, 0, 0, 0, 0, -20.4099464848952363, 0, 0, 0, 0, 0, 0, 0, 0, 51.0248662122380908, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -20.4099464848952363, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.728926660174829869, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 19/2, mj = 17/2 + 0, 0, 2.18677998052448961, 0, 0, 0, 0, -61.229839454685709, 0, 0, 0, 0, 0, 0, 0, 0, 153.074598636714272, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -61.229839454685709, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.18677998052448961, 0, 0, 0, 0, 0, 0, 0, 0, + -0.121487776695804978, 0, 0, 4.37355996104897921, 0, 0, 0, 0, 0, 0, -15.3074598636714272, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 10.2049732424476182, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1.0933899902622448, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 19/2, mj = 19/2 + -0.52955294149244958, 0, 0, 19.0639058937281849, 0, 0, 0, 0, 0, 0, -66.723670628048647, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 44.4824470853657647, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -4.76597647343204622, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 19/2, mj = -19/2 + -0.52955294149244958, 0, 0, 23.8298823671602311, 0, 0, 0, 0, 0, 0, -111.206117713414412, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 111.206117713414412, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -23.8298823671602311, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.52955294149244958, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 0, 0.52955294149244958, 0, 0, 0, 0, -19.0639058937281849, 0, 0, 0, 0, 0, 0, 0, 0, 66.723670628048647, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -44.4824470853657647, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 4.76597647343204622, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 19/2, mj = -17/2 + 0, 0, -2.30826775722029458, 0, 0, 0, 0, 83.0976392599306051, 0, 0, 0, 0, 0, 0, 0, 0, -290.841737409757118, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 193.894491606504745, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -20.7744098149826513, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + -0.121487776695804978, 0, 0, 3.28016997078673441, 0, 2.18677998052448961, 0, 0, 0, 0, -5.10248662122380908, 0, -61.229839454685709, 0, 0, 0, 0, 0, 0, 0, 0, -5.10248662122380908, 0, 153.074598636714272, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 3.28016997078673441, 0, -61.229839454685709, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.121487776695804978, 0, 2.18677998052448961, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 19/2, mj = -15/2 + 0.364463330087414934, 0, 0, -9.84050991236020323, 0, -6.56033994157346882, 0, 0, 0, 0, 15.3074598636714272, 0, 183.689518364057127, 0, 0, 0, 0, 0, 0, 0, 0, 15.3074598636714272, 0, -459.223795910142817, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -9.84050991236020323, 0, 183.689518364057127, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.364463330087414934, 0, -6.56033994157346882, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 0, -1.0933899902622448, 0, 0, 0, 0, 21.8677998052448961, 0, 5.83141328139863895, 0, 0, 0, 0, 0, 0, -15.3074598636714272, 0, -122.459678909371418, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -30.6149197273428545, 0, 204.099464848952363, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 7.65372993183571362, 0, -40.8198929697904727, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 19/2, mj = -13/2 + 0, 0, 2.60278878664766166, 0, 0, 0, 0, -52.0557757329532331, 0, -13.8815401954541955, 0, 0, 0, 0, 0, 0, 36.4390430130672632, 0, 291.512344104538105, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 72.8780860261345264, 0, -485.853906840896842, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -18.2195215065336316, 0, 97.1707813681793685, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0.153105222743980097, 0, 0, -1.99036789567174127, 0, -4.89936712780736312, 0, 0, 0, 0, -2.14347311841572136, 0, 68.5911397893030836, 0, 11.4318566315505139, 0, 0, 0, 0, 0, 0, 2.14347311841572136, 0, 0, 0, -171.477849473257709, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.99036789567174127, 0, -68.5911397893030836, 0, 171.477849473257709, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.153105222743980097, 0, 4.89936712780736312, 0, -11.4318566315505139, 0, 0, 0, 0, 0, 0, + // j = 19/2, mj = -11/2 + -0.306210445487960195, 0, 0, 3.98073579134348253, 0, 9.79873425561472623, 0, 0, 0, 0, 4.28694623683144273, 0, -137.182279578606167, 0, -22.8637132631010279, 0, 0, 0, 0, 0, 0, -4.28694623683144273, 0, 0, 0, 342.955698946515418, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -3.98073579134348253, 0, 137.182279578606167, 0, -342.955698946515418, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.306210445487960195, 0, -9.79873425561472623, 0, 22.8637132631010279, 0, 0, 0, 0, 0, 0, + 0, 0, 1.53105222743980097, 0, 0, 0, 0, -12.2484178195184078, 0, -14.2898207894381424, 0, 0, 0, 0, 0, 0, -21.4347311841572136, 0, 128.608387104943282, 0, 17.1477849473257709, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 71.4491039471907121, 0, -171.477849473257709, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 7.65526113719900487, 0, -71.4491039471907121, 0, 85.7389247366288545, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 19/2, mj = -9/2 + 0, 0, -2.65186024696723567, 0, 0, 0, 0, 21.2148819757378853, 0, 24.7506956383608662, 0, 0, 0, 0, 0, 0, 37.1260434575412994, 0, -222.756260745247796, 0, -29.7008347660330395, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -123.753478191804331, 0, 297.008347660330395, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -13.2593012348361783, 0, 123.753478191804331, 0, -148.504173830165197, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + -0.176790683131149045, 0, 0, 0.530372049393447134, 0, 7.42520869150825987, 0, 0, 0, 0, 2.47506956383608662, 0, -29.7008347660330395, 0, -29.7008347660330395, 0, 0, 0, 0, 0, 0, 2.47506956383608662, 0, -74.2520869150825987, 0, 148.504173830165197, 0, 19.800556510688693, 0, 0, 0, 0, 0, 0, 0, 0, 0.530372049393447134, 0, -29.7008347660330395, 0, 148.504173830165197, 0, -118.803339064132158, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.176790683131149045, 0, 7.42520869150825987, 0, -29.7008347660330395, 0, 19.800556510688693, 0, 0, 0, 0, + // j = 19/2, mj = -7/2 + 0.270052229203814345, 0, 0, -0.810156687611443034, 0, -11.3421936265602025, 0, 0, 0, 0, -3.78073120885340082, 0, 45.3687745062408099, 0, 45.3687745062408099, 0, 0, 0, 0, 0, 0, -3.78073120885340082, 0, 113.421936265602025, 0, -226.843872531204049, 0, -30.2458496708272066, 0, 0, 0, 0, 0, 0, 0, 0, -0.810156687611443034, 0, 45.3687745062408099, 0, -226.843872531204049, 0, 181.47509802496324, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.270052229203814345, 0, -11.3421936265602025, 0, 45.3687745062408099, 0, -30.2458496708272066, 0, 0, 0, 0, + 0, 0, -1.89036560442670041, 0, 0, 0, 0, 0, 0, 22.6843872531204049, 0, 0, 0, 0, 0, 0, 11.3421936265602025, 0, -22.6843872531204049, 0, -45.3687745062408099, 0, 0, 0, 0, 0, 0, 0, 0, 15.1229248354136033, 0, -113.421936265602025, 0, 90.7375490124816198, 0, 17.2833426690441181, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 5.67109681328010124, 0, -68.0531617593612148, 0, 136.10632351872243, 0, -51.8500280071323542, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 19/2, mj = -5/2 + 0, 0, 2.57613407867552624, 0, 0, 0, 0, 0, 0, -30.9136089441063149, 0, 0, 0, 0, 0, 0, -15.4568044720531574, 0, 30.9136089441063149, 0, 61.8272178882126298, 0, 0, 0, 0, 0, 0, 0, 0, -20.6090726294042099, 0, 154.568044720531574, 0, -123.65443577642526, 0, -23.5532258621762399, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -7.72840223602657872, 0, 92.7408268323189446, 0, -185.481653664637889, 0, 70.6596775865287197, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0.198164159898117403, 0, 0, 0.594492479694352209, 0, -9.51187967510963535, 0, 0, 0, 0, 0.396328319796234806, 0, -19.0237593502192707, 0, 47.5593983755481767, 0, 0, 0, 0, 0, 0, -0.396328319796234806, 0, 0, 0, 47.5593983755481767, 0, -50.7300249339180552, 0, 0, 0, 0, 0, 0, 0, 0, -0.594492479694352209, 0, 19.0237593502192707, 0, -47.5593983755481767, 0, 0, 0, 10.8707196286967261, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.198164159898117403, 0, 9.51187967510963535, 0, -47.5593983755481767, 0, 50.7300249339180552, 0, -10.8707196286967261, 0, 0, + // j = 19/2, mj = -3/2 + -0.242700538528842087, 0, 0, -0.728101615586526261, 0, 11.6496258493844202, 0, 0, 0, 0, -0.485401077057684174, 0, 23.2992516987688403, 0, -58.2481292469221009, 0, 0, 0, 0, 0, 0, 0.485401077057684174, 0, 0, 0, -58.2481292469221009, 0, 62.1313378633835742, 0, 0, 0, 0, 0, 0, 0, 0, 0.728101615586526261, 0, -23.2992516987688403, 0, 58.2481292469221009, 0, 0, 0, -13.3138581135821945, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.242700538528842087, 0, -11.6496258493844202, 0, 58.2481292469221009, 0, -62.1313378633835742, 0, 13.3138581135821945, 0, 0, + 0, 0, 2.18430484675957878, 0, 0, 0, 0, 8.73721938703831513, 0, -29.1240646234610504, 0, 0, 0, 0, 0, 0, 13.1058290805574727, 0, -87.3721938703831513, 0, 69.897755096306521, 0, 0, 0, 0, 0, 0, 0, 0, 8.73721938703831513, 0, -87.3721938703831513, 0, 139.795510192613042, 0, -39.9415743407465834, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.18430484675957878, 0, -29.1240646234610504, 0, 69.897755096306521, 0, -39.9415743407465834, 0, 4.43795270452739816, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 19/2, mj = -1/2 + 0, 0, -2.41483986815209059, 0, 0, 0, 0, -9.65935947260836236, 0, 32.1978649086945412, 0, 0, 0, 0, 0, 0, -14.4890392089125435, 0, 96.5935947260836236, 0, -77.2748757808668989, 0, 0, 0, 0, 0, 0, 0, 0, -9.65935947260836236, 0, 96.5935947260836236, 0, -154.549751561733798, 0, 44.1570718747810851, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.41483986815209059, 0, 32.1978649086945412, 0, -77.2748757808668989, 0, 44.1570718747810851, 0, -4.90634131942012056, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + -0.219530897104735508, 0, 0, -1.09765448552367754, 0, 10.9765448552367754, 0, 0, 0, 0, -2.19530897104735508, 0, 43.9061794209471016, 0, -58.5415725612628022, 0, 0, 0, 0, 0, 0, -2.19530897104735508, 0, 65.8592691314206525, 0, -175.624717683788407, 0, 70.2498870735153626, 0, 0, 0, 0, 0, 0, 0, 0, -1.09765448552367754, 0, 43.9061794209471016, 0, -175.624717683788407, 0, 140.499774147030725, 0, -20.071396306718675, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.219530897104735508, 0, 10.9765448552367754, 0, -58.5415725612628022, 0, 70.2498870735153626, 0, -20.071396306718675, 0, 0.892062058076385557, + // j = 19/2, mj = 1/2 + 0.219530897104735508, 0, 0, 1.09765448552367754, 0, -10.9765448552367754, 0, 0, 0, 0, 2.19530897104735508, 0, -43.9061794209471016, 0, 58.5415725612628022, 0, 0, 0, 0, 0, 0, 2.19530897104735508, 0, -65.8592691314206525, 0, 175.624717683788407, 0, -70.2498870735153626, 0, 0, 0, 0, 0, 0, 0, 0, 1.09765448552367754, 0, -43.9061794209471016, 0, 175.624717683788407, 0, -140.499774147030725, 0, 20.071396306718675, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.219530897104735508, 0, -10.9765448552367754, 0, 58.5415725612628022, 0, -70.2498870735153626, 0, 20.071396306718675, 0, -0.892062058076385557, + 0, 0, -2.41483986815209059, 0, 0, 0, 0, -9.65935947260836236, 0, 32.1978649086945412, 0, 0, 0, 0, 0, 0, -14.4890392089125435, 0, 96.5935947260836236, 0, -77.2748757808668989, 0, 0, 0, 0, 0, 0, 0, 0, -9.65935947260836236, 0, 96.5935947260836236, 0, -154.549751561733798, 0, 44.1570718747810851, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.41483986815209059, 0, 32.1978649086945412, 0, -77.2748757808668989, 0, 44.1570718747810851, 0, -4.90634131942012056, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 19/2, mj = 3/2 + 0, 0, 2.18430484675957878, 0, 0, 0, 0, 8.73721938703831513, 0, -29.1240646234610504, 0, 0, 0, 0, 0, 0, 13.1058290805574727, 0, -87.3721938703831513, 0, 69.897755096306521, 0, 0, 0, 0, 0, 0, 0, 0, 8.73721938703831513, 0, -87.3721938703831513, 0, 139.795510192613042, 0, -39.9415743407465834, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.18430484675957878, 0, -29.1240646234610504, 0, 69.897755096306521, 0, -39.9415743407465834, 0, 4.43795270452739816, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0.242700538528842087, 0, 0, 0.728101615586526261, 0, -11.6496258493844202, 0, 0, 0, 0, 0.485401077057684174, 0, -23.2992516987688403, 0, 58.2481292469221009, 0, 0, 0, 0, 0, 0, -0.485401077057684174, 0, 0, 0, 58.2481292469221009, 0, -62.1313378633835742, 0, 0, 0, 0, 0, 0, 0, 0, -0.728101615586526261, 0, 23.2992516987688403, 0, -58.2481292469221009, 0, 0, 0, 13.3138581135821945, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.242700538528842087, 0, 11.6496258493844202, 0, -58.2481292469221009, 0, 62.1313378633835742, 0, -13.3138581135821945, 0, 0, + // j = 19/2, mj = 5/2 + -0.198164159898117403, 0, 0, -0.594492479694352209, 0, 9.51187967510963535, 0, 0, 0, 0, -0.396328319796234806, 0, 19.0237593502192707, 0, -47.5593983755481767, 0, 0, 0, 0, 0, 0, 0.396328319796234806, 0, 0, 0, -47.5593983755481767, 0, 50.7300249339180552, 0, 0, 0, 0, 0, 0, 0, 0, 0.594492479694352209, 0, -19.0237593502192707, 0, 47.5593983755481767, 0, 0, 0, -10.8707196286967261, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.198164159898117403, 0, -9.51187967510963535, 0, 47.5593983755481767, 0, -50.7300249339180552, 0, 10.8707196286967261, 0, 0, + 0, 0, 2.57613407867552624, 0, 0, 0, 0, 0, 0, -30.9136089441063149, 0, 0, 0, 0, 0, 0, -15.4568044720531574, 0, 30.9136089441063149, 0, 61.8272178882126298, 0, 0, 0, 0, 0, 0, 0, 0, -20.6090726294042099, 0, 154.568044720531574, 0, -123.65443577642526, 0, -23.5532258621762399, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -7.72840223602657872, 0, 92.7408268323189446, 0, -185.481653664637889, 0, 70.6596775865287197, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 19/2, mj = 7/2 + 0, 0, -1.89036560442670041, 0, 0, 0, 0, 0, 0, 22.6843872531204049, 0, 0, 0, 0, 0, 0, 11.3421936265602025, 0, -22.6843872531204049, 0, -45.3687745062408099, 0, 0, 0, 0, 0, 0, 0, 0, 15.1229248354136033, 0, -113.421936265602025, 0, 90.7375490124816198, 0, 17.2833426690441181, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 5.67109681328010124, 0, -68.0531617593612148, 0, 136.10632351872243, 0, -51.8500280071323542, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + -0.270052229203814345, 0, 0, 0.810156687611443034, 0, 11.3421936265602025, 0, 0, 0, 0, 3.78073120885340082, 0, -45.3687745062408099, 0, -45.3687745062408099, 0, 0, 0, 0, 0, 0, 3.78073120885340082, 0, -113.421936265602025, 0, 226.843872531204049, 0, 30.2458496708272066, 0, 0, 0, 0, 0, 0, 0, 0, 0.810156687611443034, 0, -45.3687745062408099, 0, 226.843872531204049, 0, -181.47509802496324, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.270052229203814345, 0, 11.3421936265602025, 0, -45.3687745062408099, 0, 30.2458496708272066, 0, 0, 0, 0, + // j = 19/2, mj = 9/2 + 0.176790683131149045, 0, 0, -0.530372049393447134, 0, -7.42520869150825987, 0, 0, 0, 0, -2.47506956383608662, 0, 29.7008347660330395, 0, 29.7008347660330395, 0, 0, 0, 0, 0, 0, -2.47506956383608662, 0, 74.2520869150825987, 0, -148.504173830165197, 0, -19.800556510688693, 0, 0, 0, 0, 0, 0, 0, 0, -0.530372049393447134, 0, 29.7008347660330395, 0, -148.504173830165197, 0, 118.803339064132158, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.176790683131149045, 0, -7.42520869150825987, 0, 29.7008347660330395, 0, -19.800556510688693, 0, 0, 0, 0, + 0, 0, -2.65186024696723567, 0, 0, 0, 0, 21.2148819757378853, 0, 24.7506956383608662, 0, 0, 0, 0, 0, 0, 37.1260434575412994, 0, -222.756260745247796, 0, -29.7008347660330395, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -123.753478191804331, 0, 297.008347660330395, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -13.2593012348361783, 0, 123.753478191804331, 0, -148.504173830165197, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 19/2, mj = 11/2 + 0, 0, 1.53105222743980097, 0, 0, 0, 0, -12.2484178195184078, 0, -14.2898207894381424, 0, 0, 0, 0, 0, 0, -21.4347311841572136, 0, 128.608387104943282, 0, 17.1477849473257709, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 71.4491039471907121, 0, -171.477849473257709, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 7.65526113719900487, 0, -71.4491039471907121, 0, 85.7389247366288545, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0.306210445487960195, 0, 0, -3.98073579134348253, 0, -9.79873425561472623, 0, 0, 0, 0, -4.28694623683144273, 0, 137.182279578606167, 0, 22.8637132631010279, 0, 0, 0, 0, 0, 0, 4.28694623683144273, 0, 0, 0, -342.955698946515418, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 3.98073579134348253, 0, -137.182279578606167, 0, 342.955698946515418, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.306210445487960195, 0, 9.79873425561472623, 0, -22.8637132631010279, 0, 0, 0, 0, 0, 0, + // j = 19/2, mj = 13/2 + -0.153105222743980097, 0, 0, 1.99036789567174127, 0, 4.89936712780736312, 0, 0, 0, 0, 2.14347311841572136, 0, -68.5911397893030836, 0, -11.4318566315505139, 0, 0, 0, 0, 0, 0, -2.14347311841572136, 0, 0, 0, 171.477849473257709, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1.99036789567174127, 0, 68.5911397893030836, 0, -171.477849473257709, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.153105222743980097, 0, -4.89936712780736312, 0, 11.4318566315505139, 0, 0, 0, 0, 0, 0, + 0, 0, 2.60278878664766166, 0, 0, 0, 0, -52.0557757329532331, 0, -13.8815401954541955, 0, 0, 0, 0, 0, 0, 36.4390430130672632, 0, 291.512344104538105, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 72.8780860261345264, 0, -485.853906840896842, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -18.2195215065336316, 0, 97.1707813681793685, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 19/2, mj = 15/2 + 0, 0, -1.0933899902622448, 0, 0, 0, 0, 21.8677998052448961, 0, 5.83141328139863895, 0, 0, 0, 0, 0, 0, -15.3074598636714272, 0, -122.459678909371418, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -30.6149197273428545, 0, 204.099464848952363, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 7.65372993183571362, 0, -40.8198929697904727, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + -0.364463330087414934, 0, 0, 9.84050991236020323, 0, 6.56033994157346882, 0, 0, 0, 0, -15.3074598636714272, 0, -183.689518364057127, 0, 0, 0, 0, 0, 0, 0, 0, -15.3074598636714272, 0, 459.223795910142817, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 9.84050991236020323, 0, -183.689518364057127, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.364463330087414934, 0, 6.56033994157346882, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 19/2, mj = 17/2 + 0.121487776695804978, 0, 0, -3.28016997078673441, 0, -2.18677998052448961, 0, 0, 0, 0, 5.10248662122380908, 0, 61.229839454685709, 0, 0, 0, 0, 0, 0, 0, 0, 5.10248662122380908, 0, -153.074598636714272, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -3.28016997078673441, 0, 61.229839454685709, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.121487776695804978, 0, -2.18677998052448961, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 0, -2.30826775722029458, 0, 0, 0, 0, 83.0976392599306051, 0, 0, 0, 0, 0, 0, 0, 0, -290.841737409757118, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 193.894491606504745, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -20.7744098149826513, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 19/2, mj = 19/2 + 0, 0, 0.52955294149244958, 0, 0, 0, 0, -19.0639058937281849, 0, 0, 0, 0, 0, 0, 0, 0, 66.723670628048647, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -44.4824470853657647, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 4.76597647343204622, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0.52955294149244958, 0, 0, -23.8298823671602311, 0, 0, 0, 0, 0, 0, 111.206117713414412, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -111.206117713414412, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 23.8298823671602311, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.52955294149244958, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 21/2, mj = -21/2 + 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0.542630291944221461, 0, 0, -24.4183631374899657, 0, 0, 0, 0, 0, 0, 113.952361308286507, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -113.952361308286507, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 24.4183631374899657, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.542630291944221461, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 21/2, mj = -19/2 + 0.11841163748620862, 0, 0, -5.32852368687938788, 0, 0, 0, 0, 0, 0, 24.8664438721038101, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -24.8664438721038101, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 5.32852368687938788, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.11841163748620862, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 0, 2.36823274972417239, 0, 0, 0, 0, -85.2563789900702061, 0, 0, 0, 0, 0, 0, 0, 0, 298.397326465245721, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -198.931550976830481, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 21.3140947475175515, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 21/2, mj = -17/2 + 0, 0, 0.748900951853188297, 0, 0, 0, 0, -26.9604342667147787, 0, 0, 0, 0, 0, 0, 0, 0, 94.3615199335017254, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -62.9076799556678169, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 6.74010856667869467, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + -0.374450475926594148, 0, 0, 10.110162850018042, 0, 6.74010856667869467, 0, 0, 0, 0, -15.7269199889169542, 0, -188.723039867003451, 0, 0, 0, 0, 0, 0, 0, 0, -15.7269199889169542, 0, 471.807599667508627, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 10.110162850018042, 0, -188.723039867003451, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.374450475926594148, 0, 6.74010856667869467, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 21/2, mj = -15/2 + -0.148791531444953757, 0, 0, 4.01737134901375144, 0, 2.67824756600916763, 0, 0, 0, 0, -6.2492443206880578, 0, -74.9909318482566936, 0, 0, 0, 0, 0, 0, 0, 0, -6.2492443206880578, 0, 187.477329620641734, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 4.01737134901375144, 0, -74.9909318482566936, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.148791531444953757, 0, 2.67824756600916763, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 0, -2.67824756600916763, 0, 0, 0, 0, 53.5649513201833526, 0, 14.2839870187155607, 0, 0, 0, 0, 0, 0, -37.4954659241283468, 0, -299.963727393026774, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -74.9909318482566936, 0, 499.939545655044624, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 18.7477329620641734, 0, -99.9879091310089248, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 21/2, mj = -13/2 + 0, 0, -1.26253801041429866, 0, 0, 0, 0, 25.2507602082859732, 0, 6.73353605554292619, 0, 0, 0, 0, 0, 0, -17.6755321458001813, 0, -141.40425716640145, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -35.3510642916003625, 0, 235.673761944002417, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 8.83776607290009063, 0, -47.1347523888004833, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0.315634502603574665, 0, 0, -4.10324853384647065, 0, -10.1003040833143893, 0, 0, 0, 0, -4.41888303645004531, 0, 141.40425716640145, 0, 23.5673761944002417, 0, 0, 0, 0, 0, 0, 4.41888303645004531, 0, 0, 0, -353.510642916003625, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 4.10324853384647065, 0, -141.40425716640145, 0, 353.510642916003625, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.315634502603574665, 0, 10.1003040833143893, 0, -23.5673761944002417, 0, 0, 0, 0, 0, 0, + // j = 21/2, mj = -11/2 + 0.171176842882893189, 0, 0, -2.22529895747761146, 0, -5.47765897225258205, 0, 0, 0, 0, -2.39647580036050465, 0, 76.6872256115361487, 0, 12.7812042685893581, 0, 0, 0, 0, 0, 0, 2.39647580036050465, 0, 0, 0, -191.718064028840372, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.22529895747761146, 0, -76.6872256115361487, 0, 191.718064028840372, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.171176842882893189, 0, 5.47765897225258205, 0, -12.7812042685893581, 0, 0, 0, 0, 0, 0, + 0, 0, 2.73882948612629102, 0, 0, 0, 0, -21.9106358890103282, 0, -25.5624085371787162, 0, 0, 0, 0, 0, 0, -38.3436128057680743, 0, 230.061676834608446, 0, 30.6748902446144595, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 127.812042685893581, 0, -306.748902446144595, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 13.6941474306314551, 0, -127.812042685893581, 0, 153.374451223072297, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 21/2, mj = -9/2 + 0, 0, 1.67718368337461811, 0, 0, 0, 0, -13.4174694669969449, 0, -15.6537143781631024, 0, 0, 0, 0, 0, 0, -23.4805715672446536, 0, 140.883429403467921, 0, 18.7844572537957229, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 78.2685718908155119, 0, -187.844572537957229, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 8.38591841687309056, 0, -78.2685718908155119, 0, 93.9222862689786143, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + -0.279530613895769685, 0, 0, 0.838591841687309056, 0, 11.7402857836223268, 0, 0, 0, 0, 3.9134285945407756, 0, -46.9611431344893072, 0, -46.9611431344893072, 0, 0, 0, 0, 0, 0, 3.9134285945407756, 0, -117.402857836223268, 0, 234.805715672446536, 0, 31.3074287563262048, 0, 0, 0, 0, 0, 0, 0, 0, 0.838591841687309056, 0, -46.9611431344893072, 0, 234.805715672446536, 0, -187.844572537957229, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.279530613895769685, 0, 11.7402857836223268, 0, -46.9611431344893072, 0, 31.3074287563262048, 0, 0, 0, 0, + // j = 21/2, mj = -7/2 + -0.190955762544560929, 0, 0, 0.572867287633682787, 0, 8.02014202687155901, 0, 0, 0, 0, 2.673380675623853, 0, -32.0805681074862361, 0, -32.0805681074862361, 0, 0, 0, 0, 0, 0, 2.673380675623853, 0, -80.2014202687155901, 0, 160.40284053743118, 0, 21.387045404990824, 0, 0, 0, 0, 0, 0, 0, 0, 0.572867287633682787, 0, -32.0805681074862361, 0, 160.40284053743118, 0, -128.322272429944944, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.190955762544560929, 0, 8.02014202687155901, 0, -32.0805681074862361, 0, 21.387045404990824, 0, 0, 0, 0, + 0, 0, -2.673380675623853, 0, 0, 0, 0, 0, 0, 32.0805681074862361, 0, 0, 0, 0, 0, 0, 16.040284053743118, 0, -32.0805681074862361, 0, -64.1611362149724721, 0, 0, 0, 0, 0, 0, 0, 0, 21.387045404990824, 0, -160.40284053743118, 0, 128.322272429944944, 0, 24.4423376057037989, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 8.02014202687155901, 0, -96.2417043224587082, 0, 192.483408644917416, 0, -73.3270128171113967, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 21/2, mj = -5/2 + 0, 0, -2.02088583643044288, 0, 0, 0, 0, 0, 0, 24.2506300371653145, 0, 0, 0, 0, 0, 0, 12.1253150185826573, 0, -24.2506300371653145, 0, -48.501260074330629, 0, 0, 0, 0, 0, 0, 0, 0, 16.167086691443543, 0, -121.253150185826573, 0, 97.0025201486612581, 0, 18.4766705045069063, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 6.06265750929132863, 0, -72.7518901114959435, 0, 145.503780222991887, 0, -55.4300115135207189, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0.25261072955380536, 0, 0, 0.757832188661416079, 0, -12.1253150185826573, 0, 0, 0, 0, 0.505221459107610719, 0, -24.2506300371653145, 0, 60.6265750929132863, 0, 0, 0, 0, 0, 0, -0.505221459107610719, 0, 0, 0, 60.6265750929132863, 0, -64.668346765774172, 0, 0, 0, 0, 0, 0, 0, 0, -0.757832188661416079, 0, 24.2506300371653145, 0, -60.6265750929132863, 0, 0, 0, 13.8575028783801797, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.25261072955380536, 0, 12.1253150185826573, 0, -60.6265750929132863, 0, 64.668346765774172, 0, -13.8575028783801797, 0, 0, + // j = 21/2, mj = -3/2 + 0.210184831878141177, 0, 0, 0.630554495634423532, 0, -10.0888719301507765, 0, 0, 0, 0, 0.420369663756282355, 0, -20.177743860301553, 0, 50.4443596507538826, 0, 0, 0, 0, 0, 0, -0.420369663756282355, 0, 0, 0, 50.4443596507538826, 0, -53.8073169608041414, 0, 0, 0, 0, 0, 0, 0, 0, -0.630554495634423532, 0, 20.177743860301553, 0, -50.4443596507538826, 0, 0, 0, 11.5301393487437446, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.210184831878141177, 0, 10.0888719301507765, 0, -50.4443596507538826, 0, 53.8073169608041414, 0, -11.5301393487437446, 0, 0, + 0, 0, 2.52221798253769413, 0, 0, 0, 0, 10.0888719301507765, 0, -33.6295731005025884, 0, 0, 0, 0, 0, 0, 15.1333078952261648, 0, -100.888719301507765, 0, 80.7109754412062121, 0, 0, 0, 0, 0, 0, 0, 0, 10.0888719301507765, 0, -100.888719301507765, 0, 161.421950882412424, 0, -46.1205573949749784, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.52221798253769413, 0, -33.6295731005025884, 0, 80.7109754412062121, 0, -46.1205573949749784, 0, 5.12450637721944204, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 21/2, mj = -1/2 + 0, 0, 2.30245947330177705, 0, 0, 0, 0, 9.20983789320710822, 0, -30.6994596440236941, 0, 0, 0, 0, 0, 0, 13.8147568398106623, 0, -92.0983789320710822, 0, 73.6787031456568658, 0, 0, 0, 0, 0, 0, 0, 0, 9.20983789320710822, 0, -92.0983789320710822, 0, 147.357406291313732, 0, -42.1021160832324947, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.30245947330177705, 0, -30.6994596440236941, 0, 73.6787031456568658, 0, -42.1021160832324947, 0, 4.67801289813694386, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + -0.230245947330177705, 0, 0, -1.15122973665088853, 0, 11.5122973665088853, 0, 0, 0, 0, -2.30245947330177705, 0, 46.0491894660355411, 0, -61.3989192880473881, 0, 0, 0, 0, 0, 0, -2.30245947330177705, 0, 69.0737841990533116, 0, -184.196757864142164, 0, 73.6787031456568658, 0, 0, 0, 0, 0, 0, 0, 0, -1.15122973665088853, 0, 46.0491894660355411, 0, -184.196757864142164, 0, 147.357406291313732, 0, -21.0510580416162474, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.230245947330177705, 0, 11.5122973665088853, 0, -61.3989192880473881, 0, 73.6787031456568658, 0, -21.0510580416162474, 0, 0.935602579627388772, + // j = 21/2, mj = 1/2 + -0.230245947330177705, 0, 0, -1.15122973665088853, 0, 11.5122973665088853, 0, 0, 0, 0, -2.30245947330177705, 0, 46.0491894660355411, 0, -61.3989192880473881, 0, 0, 0, 0, 0, 0, -2.30245947330177705, 0, 69.0737841990533116, 0, -184.196757864142164, 0, 73.6787031456568658, 0, 0, 0, 0, 0, 0, 0, 0, -1.15122973665088853, 0, 46.0491894660355411, 0, -184.196757864142164, 0, 147.357406291313732, 0, -21.0510580416162474, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.230245947330177705, 0, 11.5122973665088853, 0, -61.3989192880473881, 0, 73.6787031456568658, 0, -21.0510580416162474, 0, 0.935602579627388772, + 0, 0, -2.30245947330177705, 0, 0, 0, 0, -9.20983789320710822, 0, 30.6994596440236941, 0, 0, 0, 0, 0, 0, -13.8147568398106623, 0, 92.0983789320710822, 0, -73.6787031456568658, 0, 0, 0, 0, 0, 0, 0, 0, -9.20983789320710822, 0, 92.0983789320710822, 0, -147.357406291313732, 0, 42.1021160832324947, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.30245947330177705, 0, 30.6994596440236941, 0, -73.6787031456568658, 0, 42.1021160832324947, 0, -4.67801289813694386, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 21/2, mj = 3/2 + 0, 0, -2.52221798253769413, 0, 0, 0, 0, -10.0888719301507765, 0, 33.6295731005025884, 0, 0, 0, 0, 0, 0, -15.1333078952261648, 0, 100.888719301507765, 0, -80.7109754412062121, 0, 0, 0, 0, 0, 0, 0, 0, -10.0888719301507765, 0, 100.888719301507765, 0, -161.421950882412424, 0, 46.1205573949749784, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.52221798253769413, 0, 33.6295731005025884, 0, -80.7109754412062121, 0, 46.1205573949749784, 0, -5.12450637721944204, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0.210184831878141177, 0, 0, 0.630554495634423532, 0, -10.0888719301507765, 0, 0, 0, 0, 0.420369663756282355, 0, -20.177743860301553, 0, 50.4443596507538826, 0, 0, 0, 0, 0, 0, -0.420369663756282355, 0, 0, 0, 50.4443596507538826, 0, -53.8073169608041414, 0, 0, 0, 0, 0, 0, 0, 0, -0.630554495634423532, 0, 20.177743860301553, 0, -50.4443596507538826, 0, 0, 0, 11.5301393487437446, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.210184831878141177, 0, 10.0888719301507765, 0, -50.4443596507538826, 0, 53.8073169608041414, 0, -11.5301393487437446, 0, 0, + // j = 21/2, mj = 5/2 + 0.25261072955380536, 0, 0, 0.757832188661416079, 0, -12.1253150185826573, 0, 0, 0, 0, 0.505221459107610719, 0, -24.2506300371653145, 0, 60.6265750929132863, 0, 0, 0, 0, 0, 0, -0.505221459107610719, 0, 0, 0, 60.6265750929132863, 0, -64.668346765774172, 0, 0, 0, 0, 0, 0, 0, 0, -0.757832188661416079, 0, 24.2506300371653145, 0, -60.6265750929132863, 0, 0, 0, 13.8575028783801797, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.25261072955380536, 0, 12.1253150185826573, 0, -60.6265750929132863, 0, 64.668346765774172, 0, -13.8575028783801797, 0, 0, + 0, 0, 2.02088583643044288, 0, 0, 0, 0, 0, 0, -24.2506300371653145, 0, 0, 0, 0, 0, 0, -12.1253150185826573, 0, 24.2506300371653145, 0, 48.501260074330629, 0, 0, 0, 0, 0, 0, 0, 0, -16.167086691443543, 0, 121.253150185826573, 0, -97.0025201486612581, 0, -18.4766705045069063, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -6.06265750929132863, 0, 72.7518901114959435, 0, -145.503780222991887, 0, 55.4300115135207189, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 21/2, mj = 7/2 + 0, 0, 2.673380675623853, 0, 0, 0, 0, 0, 0, -32.0805681074862361, 0, 0, 0, 0, 0, 0, -16.040284053743118, 0, 32.0805681074862361, 0, 64.1611362149724721, 0, 0, 0, 0, 0, 0, 0, 0, -21.387045404990824, 0, 160.40284053743118, 0, -128.322272429944944, 0, -24.4423376057037989, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -8.02014202687155901, 0, 96.2417043224587082, 0, -192.483408644917416, 0, 73.3270128171113967, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + -0.190955762544560929, 0, 0, 0.572867287633682787, 0, 8.02014202687155901, 0, 0, 0, 0, 2.673380675623853, 0, -32.0805681074862361, 0, -32.0805681074862361, 0, 0, 0, 0, 0, 0, 2.673380675623853, 0, -80.2014202687155901, 0, 160.40284053743118, 0, 21.387045404990824, 0, 0, 0, 0, 0, 0, 0, 0, 0.572867287633682787, 0, -32.0805681074862361, 0, 160.40284053743118, 0, -128.322272429944944, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.190955762544560929, 0, 8.02014202687155901, 0, -32.0805681074862361, 0, 21.387045404990824, 0, 0, 0, 0, + // j = 21/2, mj = 9/2 + -0.279530613895769685, 0, 0, 0.838591841687309056, 0, 11.7402857836223268, 0, 0, 0, 0, 3.9134285945407756, 0, -46.9611431344893072, 0, -46.9611431344893072, 0, 0, 0, 0, 0, 0, 3.9134285945407756, 0, -117.402857836223268, 0, 234.805715672446536, 0, 31.3074287563262048, 0, 0, 0, 0, 0, 0, 0, 0, 0.838591841687309056, 0, -46.9611431344893072, 0, 234.805715672446536, 0, -187.844572537957229, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.279530613895769685, 0, 11.7402857836223268, 0, -46.9611431344893072, 0, 31.3074287563262048, 0, 0, 0, 0, + 0, 0, -1.67718368337461811, 0, 0, 0, 0, 13.4174694669969449, 0, 15.6537143781631024, 0, 0, 0, 0, 0, 0, 23.4805715672446536, 0, -140.883429403467921, 0, -18.7844572537957229, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -78.2685718908155119, 0, 187.844572537957229, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -8.38591841687309056, 0, 78.2685718908155119, 0, -93.9222862689786143, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 21/2, mj = 11/2 + 0, 0, -2.73882948612629102, 0, 0, 0, 0, 21.9106358890103282, 0, 25.5624085371787162, 0, 0, 0, 0, 0, 0, 38.3436128057680743, 0, -230.061676834608446, 0, -30.6748902446144595, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -127.812042685893581, 0, 306.748902446144595, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -13.6941474306314551, 0, 127.812042685893581, 0, -153.374451223072297, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0.171176842882893189, 0, 0, -2.22529895747761146, 0, -5.47765897225258205, 0, 0, 0, 0, -2.39647580036050465, 0, 76.6872256115361487, 0, 12.7812042685893581, 0, 0, 0, 0, 0, 0, 2.39647580036050465, 0, 0, 0, -191.718064028840372, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.22529895747761146, 0, -76.6872256115361487, 0, 191.718064028840372, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.171176842882893189, 0, 5.47765897225258205, 0, -12.7812042685893581, 0, 0, 0, 0, 0, 0, + // j = 21/2, mj = 13/2 + 0.315634502603574665, 0, 0, -4.10324853384647065, 0, -10.1003040833143893, 0, 0, 0, 0, -4.41888303645004531, 0, 141.40425716640145, 0, 23.5673761944002417, 0, 0, 0, 0, 0, 0, 4.41888303645004531, 0, 0, 0, -353.510642916003625, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 4.10324853384647065, 0, -141.40425716640145, 0, 353.510642916003625, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.315634502603574665, 0, 10.1003040833143893, 0, -23.5673761944002417, 0, 0, 0, 0, 0, 0, + 0, 0, 1.26253801041429866, 0, 0, 0, 0, -25.2507602082859732, 0, -6.73353605554292619, 0, 0, 0, 0, 0, 0, 17.6755321458001813, 0, 141.40425716640145, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 35.3510642916003625, 0, -235.673761944002417, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -8.83776607290009063, 0, 47.1347523888004833, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 21/2, mj = 15/2 + 0, 0, 2.67824756600916763, 0, 0, 0, 0, -53.5649513201833526, 0, -14.2839870187155607, 0, 0, 0, 0, 0, 0, 37.4954659241283468, 0, 299.963727393026774, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 74.9909318482566936, 0, -499.939545655044624, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -18.7477329620641734, 0, 99.9879091310089248, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + -0.148791531444953757, 0, 0, 4.01737134901375144, 0, 2.67824756600916763, 0, 0, 0, 0, -6.2492443206880578, 0, -74.9909318482566936, 0, 0, 0, 0, 0, 0, 0, 0, -6.2492443206880578, 0, 187.477329620641734, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 4.01737134901375144, 0, -74.9909318482566936, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.148791531444953757, 0, 2.67824756600916763, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 21/2, mj = 17/2 + -0.374450475926594148, 0, 0, 10.110162850018042, 0, 6.74010856667869467, 0, 0, 0, 0, -15.7269199889169542, 0, -188.723039867003451, 0, 0, 0, 0, 0, 0, 0, 0, -15.7269199889169542, 0, 471.807599667508627, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 10.110162850018042, 0, -188.723039867003451, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.374450475926594148, 0, 6.74010856667869467, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 0, -0.748900951853188297, 0, 0, 0, 0, 26.9604342667147787, 0, 0, 0, 0, 0, 0, 0, 0, -94.3615199335017254, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 62.9076799556678169, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -6.74010856667869467, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 21/2, mj = 19/2 + 0, 0, -2.36823274972417239, 0, 0, 0, 0, 85.2563789900702061, 0, 0, 0, 0, 0, 0, 0, 0, -298.397326465245721, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 198.931550976830481, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -21.3140947475175515, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0.11841163748620862, 0, 0, -5.32852368687938788, 0, 0, 0, 0, 0, 0, 24.8664438721038101, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -24.8664438721038101, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 5.32852368687938788, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.11841163748620862, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 21/2, mj = 21/2 + 0.542630291944221461, 0, 0, -24.4183631374899657, 0, 0, 0, 0, 0, 0, 113.952361308286507, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -113.952361308286507, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 24.4183631374899657, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.542630291944221461, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 21/2, mj = -21/2 + -0.542630291944221461, 0, 0, 29.8446660569321803, 0, 0, 0, 0, 0, 0, -179.067996341593082, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 250.695194878230315, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -89.533998170796541, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 5.96893321138643607, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 0, 0.542630291944221461, 0, 0, 0, 0, -24.4183631374899657, 0, 0, 0, 0, 0, 0, 0, 0, 113.952361308286507, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -113.952361308286507, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 24.4183631374899657, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.542630291944221461, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 21/2, mj = -19/2 + 0, 0, -2.48664438721038101, 0, 0, 0, 0, 111.898997424467146, 0, 0, 0, 0, 0, 0, 0, 0, -522.195321314180012, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 522.195321314180012, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -111.898997424467146, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.48664438721038101, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + -0.11841163748620862, 0, 0, 4.14440731201730169, 0, 2.36823274972417239, 0, 0, 0, 0, -10.6570473737587758, 0, -85.2563789900702061, 0, 0, 0, 0, 0, 0, 0, 0, -4.97328877442076202, 0, 298.397326465245721, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 8.88087281146564647, 0, -198.931550976830481, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1.06570473737587758, 0, 21.3140947475175515, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 21/2, mj = -17/2 + 0.374450475926594148, 0, 0, -13.1057666574307952, 0, -7.48900951853188297, 0, 0, 0, 0, 33.7005428333934733, 0, 269.604342667147787, 0, 0, 0, 0, 0, 0, 0, 0, 15.7269199889169542, 0, -943.615199335017254, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -28.0837856944945611, 0, 629.076799556678169, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 3.37005428333934733, 0, -67.4010856667869467, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 0, -1.12335142777978244, 0, 0, 0, 0, 30.330488550054126, 0, 6.74010856667869467, 0, 0, 0, 0, 0, 0, -47.1807599667508627, 0, -188.723039867003451, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -47.1807599667508627, 0, 471.807599667508627, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 30.330488550054126, 0, -188.723039867003451, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1.12335142777978244, 0, 6.74010856667869467, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 21/2, mj = -15/2 + 0, 0, 2.82703909745412139, 0, 0, 0, 0, -76.3300556312612774, 0, -16.9622345847247283, 0, 0, 0, 0, 0, 0, 118.735642093073098, 0, 474.942568372292393, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 118.735642093073098, 0, -1187.35642093073098, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -76.3300556312612774, 0, 474.942568372292393, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.82703909745412139, 0, -16.9622345847247283, 0, 0, 0, 0, 0, 0, 0, 0, + 0.148791531444953757, 0, 0, -2.82703909745412139, 0, -5.35649513201833526, 0, 0, 0, 0, -0.892749188669722543, 0, 107.129902640366705, 0, 14.2839870187155607, 0, 0, 0, 0, 0, 0, 6.2492443206880578, 0, -74.9909318482566936, 0, -299.963727393026774, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 3.1246221603440289, 0, -149.981863696513387, 0, 499.939545655044624, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1.0415407201146763, 0, 37.4954659241283468, 0, -99.9879091310089248, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 21/2, mj = -13/2 + -0.315634502603574665, 0, 0, 5.99705554946791864, 0, 11.3628420937286879, 0, 0, 0, 0, 1.89380701562144799, 0, -227.256841874573759, 0, -30.3009122499431679, 0, 0, 0, 0, 0, 0, -13.2566491093501359, 0, 159.079789312201631, 0, 636.319157248806525, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -6.62832455467506797, 0, 318.159578624403263, 0, -1060.53192874801088, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.20944151822502266, 0, -79.5398946561008156, 0, 212.106385749602175, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 0, 1.57817251301787333, 0, 0, 0, 0, -20.5162426692323532, 0, -16.8338401388573155, 0, 0, 0, 0, 0, 0, -22.0944151822502266, 0, 235.673761944002417, 0, 23.5673761944002417, 0, 0, 0, 0, 0, 0, 0, 0, 22.0944151822502266, 0, 0, 0, -353.510642916003625, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 20.5162426692323532, 0, -235.673761944002417, 0, 353.510642916003625, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1.57817251301787333, 0, 16.8338401388573155, 0, -23.5673761944002417, 0, 0, 0, 0, 0, 0, + // j = 21/2, mj = -11/2 + 0, 0, -2.91000632900918421, 0, 0, 0, 0, 37.8300822771193948, 0, 31.0400675094312983, 0, 0, 0, 0, 0, 0, 40.740088606128579, 0, -434.560945132038176, 0, -43.4560945132038176, 0, 0, 0, 0, 0, 0, 0, 0, -40.740088606128579, 0, 0, 0, 651.841417698057264, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -37.8300822771193948, 0, 434.560945132038176, 0, -651.841417698057264, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.91000632900918421, 0, -31.0400675094312983, 0, 43.4560945132038176, 0, 0, 0, 0, 0, 0, + -0.171176842882893189, 0, 0, 1.19823790018025232, 0, 8.21648845837887307, 0, 0, 0, 0, 3.76589054342365016, 0, -65.7319076670309846, 0, -38.3436128057680743, 0, 0, 0, 0, 0, 0, 2.39647580036050465, 0, -115.030838417304223, 0, 345.092515251912669, 0, 30.6748902446144595, 0, 0, 0, 0, 0, 0, 0, 0, -0.855884214414465945, 0, 0, 0, 191.718064028840372, 0, -306.748902446144595, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.855884214414465945, 0, 41.0824422918943654, 0, -191.718064028840372, 0, 153.374451223072297, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 21/2, mj = -9/2 + 0.279530613895769685, 0, 0, -1.9567142972703878, 0, -13.4174694669969449, 0, 0, 0, 0, -6.14967350570693308, 0, 107.339755735975559, 0, 62.6148575126524095, 0, 0, 0, 0, 0, 0, -3.9134285945407756, 0, 187.844572537957229, 0, -563.533717613871686, 0, -50.0918860101219276, 0, 0, 0, 0, 0, 0, 0, 0, 1.39765306947884843, 0, 0, 0, -313.074287563262048, 0, 500.918860101219276, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.39765306947884843, 0, -67.0873473349847245, 0, 313.074287563262048, 0, -250.459430050609638, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 0, -1.9567142972703878, 0, 0, 0, 0, 5.87014289181116339, 0, 27.3940001617854292, 0, 0, 0, 0, 0, 0, 27.3940001617854292, 0, -109.576000647141717, 0, -65.74560038828503, 0, 0, 0, 0, 0, 0, 0, 0, 27.3940001617854292, 0, -273.940001617854292, 0, 328.72800194142515, 0, 31.3074287563262048, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 5.87014289181116339, 0, -109.576000647141717, 0, 328.72800194142515, 0, -187.844572537957229, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1.9567142972703878, 0, 27.3940001617854292, 0, -65.74560038828503, 0, 31.3074287563262048, 0, 0, 0, 0, + // j = 21/2, mj = -7/2 + 0, 0, 2.86433643816841393, 0, 0, 0, 0, -8.5930093145052418, 0, -40.1007101343577951, 0, 0, 0, 0, 0, 0, -40.1007101343577951, 0, 160.40284053743118, 0, 96.2417043224587082, 0, 0, 0, 0, 0, 0, 0, 0, -40.1007101343577951, 0, 401.007101343577951, 0, -481.208521612293541, 0, -45.8293830106946229, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -8.5930093145052418, 0, 160.40284053743118, 0, -481.208521612293541, 0, 274.976298064167738, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.86433643816841393, 0, -40.1007101343577951, 0, 96.2417043224587082, 0, -45.8293830106946229, 0, 0, 0, 0, + 0.190955762544560929, 0, 0, 0.190955762544560929, 0, -10.693522702495412, 0, 0, 0, 0, -1.14573457526736557, 0, 0, 0, 64.1611362149724721, 0, 0, 0, 0, 0, 0, -2.673380675623853, 0, 64.1611362149724721, 0, -64.1611362149724721, 0, -85.5481816199632961, 0, 0, 0, 0, 0, 0, 0, 0, -2.10051338799017022, 0, 85.5481816199632961, 0, -320.805681074862361, 0, 171.096363239926592, 0, 24.4423376057037989, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.572867287633682787, 0, 32.0805681074862361, 0, -192.483408644917416, 0, 256.644544859889888, 0, -73.3270128171113967, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 21/2, mj = -5/2 + -0.25261072955380536, 0, 0, -0.25261072955380536, 0, 14.1462008550131001, 0, 0, 0, 0, 1.51566437732283216, 0, 0, 0, -84.8772051300786008, 0, 0, 0, 0, 0, 0, 3.53655021375327503, 0, -84.8772051300786008, 0, 84.8772051300786008, 0, 113.169606840104801, 0, 0, 0, 0, 0, 0, 0, 0, 2.77871802509185895, 0, -113.169606840104801, 0, 424.386025650393004, 0, -226.339213680209602, 0, -32.334173382887086, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.757832188661416079, 0, -42.4386025650393004, 0, 254.631615390235802, 0, -339.508820520314403, 0, 97.0025201486612581, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 0, 2.27349656598424824, 0, 0, 0, 0, 6.82048969795274471, 0, -36.3759450557479718, 0, 0, 0, 0, 0, 0, 4.54699313196849647, 0, -72.7518901114959435, 0, 109.127835167243915, 0, 0, 0, 0, 0, 0, 0, 0, -4.54699313196849647, 0, 0, 0, 109.127835167243915, 0, -83.1450172702810783, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -6.82048969795274471, 0, 72.7518901114959435, 0, -109.127835167243915, 0, 0, 0, 13.8575028783801797, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.27349656598424824, 0, 36.3759450557479718, 0, -109.127835167243915, 0, 83.1450172702810783, 0, -13.8575028783801797, 0, 0, + // j = 21/2, mj = -3/2 + 0, 0, -2.73240281441583531, 0, 0, 0, 0, -8.19720844324750592, 0, 43.7184450306533649, 0, 0, 0, 0, 0, 0, -5.46480562883167061, 0, 87.4368900613067298, 0, -131.155335091960095, 0, 0, 0, 0, 0, 0, 0, 0, 5.46480562883167061, 0, 0, 0, -131.155335091960095, 0, 99.9278743557791198, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 8.19720844324750592, 0, -87.4368900613067298, 0, 131.155335091960095, 0, 0, 0, -16.6546457259631866, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.73240281441583531, 0, -43.7184450306533649, 0, 131.155335091960095, 0, -99.9278743557791198, 0, 16.6546457259631866, 0, 0, + -0.210184831878141177, 0, 0, -1.05092415939070589, 0, 12.6110899126884706, 0, 0, 0, 0, -2.10184831878141177, 0, 50.4443596507538826, 0, -84.073932751256471, 0, 0, 0, 0, 0, 0, -2.10184831878141177, 0, 75.6665394761308239, 0, -252.221798253769413, 0, 134.518292402010354, 0, 0, 0, 0, 0, 0, 0, 0, -1.05092415939070589, 0, 50.4443596507538826, 0, -252.221798253769413, 0, 269.036584804020707, 0, -57.650696743718723, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.210184831878141177, 0, 12.6110899126884706, 0, -84.073932751256471, 0, 134.518292402010354, 0, -57.650696743718723, 0, 5.12450637721944204, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 21/2, mj = -1/2 + 0.230245947330177705, 0, 0, 1.15122973665088853, 0, -13.8147568398106623, 0, 0, 0, 0, 2.30245947330177705, 0, -55.2590273592426493, 0, 92.0983789320710822, 0, 0, 0, 0, 0, 0, 2.30245947330177705, 0, -82.888541038863974, 0, 276.295136796213247, 0, -147.357406291313732, 0, 0, 0, 0, 0, 0, 0, 0, 1.15122973665088853, 0, -55.2590273592426493, 0, 276.295136796213247, 0, -294.714812582627463, 0, 63.1531741248487421, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.230245947330177705, 0, -13.8147568398106623, 0, 92.0983789320710822, 0, -147.357406291313732, 0, 63.1531741248487421, 0, -5.61361547776433263, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 0, -2.53270542063195476, 0, 0, 0, 0, -12.6635271031597738, 0, 42.2117570105325793, 0, 0, 0, 0, 0, 0, -25.3270542063195476, 0, 168.847028042130317, 0, -135.077622433704254, 0, 0, 0, 0, 0, 0, 0, 0, -25.3270542063195476, 0, 253.270542063195476, 0, -405.232867301112762, 0, 115.78081922888936, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -12.6635271031597738, 0, 168.847028042130317, 0, -405.232867301112762, 0, 231.561638457778721, 0, -25.7290709397531912, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.53270542063195476, 0, 42.2117570105325793, 0, -135.077622433704254, 0, 115.78081922888936, 0, -25.7290709397531912, 0, 0.935602579627388772, + // j = 21/2, mj = 1/2 + 0, 0, 2.53270542063195476, 0, 0, 0, 0, 12.6635271031597738, 0, -42.2117570105325793, 0, 0, 0, 0, 0, 0, 25.3270542063195476, 0, -168.847028042130317, 0, 135.077622433704254, 0, 0, 0, 0, 0, 0, 0, 0, 25.3270542063195476, 0, -253.270542063195476, 0, 405.232867301112762, 0, -115.78081922888936, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 12.6635271031597738, 0, -168.847028042130317, 0, 405.232867301112762, 0, -231.561638457778721, 0, 25.7290709397531912, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.53270542063195476, 0, -42.2117570105325793, 0, 135.077622433704254, 0, -115.78081922888936, 0, 25.7290709397531912, 0, -0.935602579627388772, + 0.230245947330177705, 0, 0, 1.15122973665088853, 0, -13.8147568398106623, 0, 0, 0, 0, 2.30245947330177705, 0, -55.2590273592426493, 0, 92.0983789320710822, 0, 0, 0, 0, 0, 0, 2.30245947330177705, 0, -82.888541038863974, 0, 276.295136796213247, 0, -147.357406291313732, 0, 0, 0, 0, 0, 0, 0, 0, 1.15122973665088853, 0, -55.2590273592426493, 0, 276.295136796213247, 0, -294.714812582627463, 0, 63.1531741248487421, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.230245947330177705, 0, -13.8147568398106623, 0, 92.0983789320710822, 0, -147.357406291313732, 0, 63.1531741248487421, 0, -5.61361547776433263, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 21/2, mj = 3/2 + -0.210184831878141177, 0, 0, -1.05092415939070589, 0, 12.6110899126884706, 0, 0, 0, 0, -2.10184831878141177, 0, 50.4443596507538826, 0, -84.073932751256471, 0, 0, 0, 0, 0, 0, -2.10184831878141177, 0, 75.6665394761308239, 0, -252.221798253769413, 0, 134.518292402010354, 0, 0, 0, 0, 0, 0, 0, 0, -1.05092415939070589, 0, 50.4443596507538826, 0, -252.221798253769413, 0, 269.036584804020707, 0, -57.650696743718723, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.210184831878141177, 0, 12.6110899126884706, 0, -84.073932751256471, 0, 134.518292402010354, 0, -57.650696743718723, 0, 5.12450637721944204, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 0, 2.73240281441583531, 0, 0, 0, 0, 8.19720844324750592, 0, -43.7184450306533649, 0, 0, 0, 0, 0, 0, 5.46480562883167061, 0, -87.4368900613067298, 0, 131.155335091960095, 0, 0, 0, 0, 0, 0, 0, 0, -5.46480562883167061, 0, 0, 0, 131.155335091960095, 0, -99.9278743557791198, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -8.19720844324750592, 0, 87.4368900613067298, 0, -131.155335091960095, 0, 0, 0, 16.6546457259631866, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.73240281441583531, 0, 43.7184450306533649, 0, -131.155335091960095, 0, 99.9278743557791198, 0, -16.6546457259631866, 0, 0, + // j = 21/2, mj = 5/2 + 0, 0, -2.27349656598424824, 0, 0, 0, 0, -6.82048969795274471, 0, 36.3759450557479718, 0, 0, 0, 0, 0, 0, -4.54699313196849647, 0, 72.7518901114959435, 0, -109.127835167243915, 0, 0, 0, 0, 0, 0, 0, 0, 4.54699313196849647, 0, 0, 0, -109.127835167243915, 0, 83.1450172702810783, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 6.82048969795274471, 0, -72.7518901114959435, 0, 109.127835167243915, 0, 0, 0, -13.8575028783801797, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.27349656598424824, 0, -36.3759450557479718, 0, 109.127835167243915, 0, -83.1450172702810783, 0, 13.8575028783801797, 0, 0, + -0.25261072955380536, 0, 0, -0.25261072955380536, 0, 14.1462008550131001, 0, 0, 0, 0, 1.51566437732283216, 0, 0, 0, -84.8772051300786008, 0, 0, 0, 0, 0, 0, 3.53655021375327503, 0, -84.8772051300786008, 0, 84.8772051300786008, 0, 113.169606840104801, 0, 0, 0, 0, 0, 0, 0, 0, 2.77871802509185895, 0, -113.169606840104801, 0, 424.386025650393004, 0, -226.339213680209602, 0, -32.334173382887086, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.757832188661416079, 0, -42.4386025650393004, 0, 254.631615390235802, 0, -339.508820520314403, 0, 97.0025201486612581, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 21/2, mj = 7/2 + 0.190955762544560929, 0, 0, 0.190955762544560929, 0, -10.693522702495412, 0, 0, 0, 0, -1.14573457526736557, 0, 0, 0, 64.1611362149724721, 0, 0, 0, 0, 0, 0, -2.673380675623853, 0, 64.1611362149724721, 0, -64.1611362149724721, 0, -85.5481816199632961, 0, 0, 0, 0, 0, 0, 0, 0, -2.10051338799017022, 0, 85.5481816199632961, 0, -320.805681074862361, 0, 171.096363239926592, 0, 24.4423376057037989, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.572867287633682787, 0, 32.0805681074862361, 0, -192.483408644917416, 0, 256.644544859889888, 0, -73.3270128171113967, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 0, -2.86433643816841393, 0, 0, 0, 0, 8.5930093145052418, 0, 40.1007101343577951, 0, 0, 0, 0, 0, 0, 40.1007101343577951, 0, -160.40284053743118, 0, -96.2417043224587082, 0, 0, 0, 0, 0, 0, 0, 0, 40.1007101343577951, 0, -401.007101343577951, 0, 481.208521612293541, 0, 45.8293830106946229, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 8.5930093145052418, 0, -160.40284053743118, 0, 481.208521612293541, 0, -274.976298064167738, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.86433643816841393, 0, 40.1007101343577951, 0, -96.2417043224587082, 0, 45.8293830106946229, 0, 0, 0, 0, + // j = 21/2, mj = 9/2 + 0, 0, 1.9567142972703878, 0, 0, 0, 0, -5.87014289181116339, 0, -27.3940001617854292, 0, 0, 0, 0, 0, 0, -27.3940001617854292, 0, 109.576000647141717, 0, 65.74560038828503, 0, 0, 0, 0, 0, 0, 0, 0, -27.3940001617854292, 0, 273.940001617854292, 0, -328.72800194142515, 0, -31.3074287563262048, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -5.87014289181116339, 0, 109.576000647141717, 0, -328.72800194142515, 0, 187.844572537957229, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.9567142972703878, 0, -27.3940001617854292, 0, 65.74560038828503, 0, -31.3074287563262048, 0, 0, 0, 0, + 0.279530613895769685, 0, 0, -1.9567142972703878, 0, -13.4174694669969449, 0, 0, 0, 0, -6.14967350570693308, 0, 107.339755735975559, 0, 62.6148575126524095, 0, 0, 0, 0, 0, 0, -3.9134285945407756, 0, 187.844572537957229, 0, -563.533717613871686, 0, -50.0918860101219276, 0, 0, 0, 0, 0, 0, 0, 0, 1.39765306947884843, 0, 0, 0, -313.074287563262048, 0, 500.918860101219276, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.39765306947884843, 0, -67.0873473349847245, 0, 313.074287563262048, 0, -250.459430050609638, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 21/2, mj = 11/2 + -0.171176842882893189, 0, 0, 1.19823790018025232, 0, 8.21648845837887307, 0, 0, 0, 0, 3.76589054342365016, 0, -65.7319076670309846, 0, -38.3436128057680743, 0, 0, 0, 0, 0, 0, 2.39647580036050465, 0, -115.030838417304223, 0, 345.092515251912669, 0, 30.6748902446144595, 0, 0, 0, 0, 0, 0, 0, 0, -0.855884214414465945, 0, 0, 0, 191.718064028840372, 0, -306.748902446144595, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.855884214414465945, 0, 41.0824422918943654, 0, -191.718064028840372, 0, 153.374451223072297, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 0, 2.91000632900918421, 0, 0, 0, 0, -37.8300822771193948, 0, -31.0400675094312983, 0, 0, 0, 0, 0, 0, -40.740088606128579, 0, 434.560945132038176, 0, 43.4560945132038176, 0, 0, 0, 0, 0, 0, 0, 0, 40.740088606128579, 0, 0, 0, -651.841417698057264, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 37.8300822771193948, 0, -434.560945132038176, 0, 651.841417698057264, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.91000632900918421, 0, 31.0400675094312983, 0, -43.4560945132038176, 0, 0, 0, 0, 0, 0, + // j = 21/2, mj = 13/2 + 0, 0, -1.57817251301787333, 0, 0, 0, 0, 20.5162426692323532, 0, 16.8338401388573155, 0, 0, 0, 0, 0, 0, 22.0944151822502266, 0, -235.673761944002417, 0, -23.5673761944002417, 0, 0, 0, 0, 0, 0, 0, 0, -22.0944151822502266, 0, 0, 0, 353.510642916003625, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -20.5162426692323532, 0, 235.673761944002417, 0, -353.510642916003625, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.57817251301787333, 0, -16.8338401388573155, 0, 23.5673761944002417, 0, 0, 0, 0, 0, 0, + -0.315634502603574665, 0, 0, 5.99705554946791864, 0, 11.3628420937286879, 0, 0, 0, 0, 1.89380701562144799, 0, -227.256841874573759, 0, -30.3009122499431679, 0, 0, 0, 0, 0, 0, -13.2566491093501359, 0, 159.079789312201631, 0, 636.319157248806525, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -6.62832455467506797, 0, 318.159578624403263, 0, -1060.53192874801088, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.20944151822502266, 0, -79.5398946561008156, 0, 212.106385749602175, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 21/2, mj = 15/2 + 0.148791531444953757, 0, 0, -2.82703909745412139, 0, -5.35649513201833526, 0, 0, 0, 0, -0.892749188669722543, 0, 107.129902640366705, 0, 14.2839870187155607, 0, 0, 0, 0, 0, 0, 6.2492443206880578, 0, -74.9909318482566936, 0, -299.963727393026774, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 3.1246221603440289, 0, -149.981863696513387, 0, 499.939545655044624, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1.0415407201146763, 0, 37.4954659241283468, 0, -99.9879091310089248, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 0, -2.82703909745412139, 0, 0, 0, 0, 76.3300556312612774, 0, 16.9622345847247283, 0, 0, 0, 0, 0, 0, -118.735642093073098, 0, -474.942568372292393, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -118.735642093073098, 0, 1187.35642093073098, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 76.3300556312612774, 0, -474.942568372292393, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.82703909745412139, 0, 16.9622345847247283, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 21/2, mj = 17/2 + 0, 0, 1.12335142777978244, 0, 0, 0, 0, -30.330488550054126, 0, -6.74010856667869467, 0, 0, 0, 0, 0, 0, 47.1807599667508627, 0, 188.723039867003451, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 47.1807599667508627, 0, -471.807599667508627, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -30.330488550054126, 0, 188.723039867003451, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.12335142777978244, 0, -6.74010856667869467, 0, 0, 0, 0, 0, 0, 0, 0, + 0.374450475926594148, 0, 0, -13.1057666574307952, 0, -7.48900951853188297, 0, 0, 0, 0, 33.7005428333934733, 0, 269.604342667147787, 0, 0, 0, 0, 0, 0, 0, 0, 15.7269199889169542, 0, -943.615199335017254, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -28.0837856944945611, 0, 629.076799556678169, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 3.37005428333934733, 0, -67.4010856667869467, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 21/2, mj = 19/2 + -0.11841163748620862, 0, 0, 4.14440731201730169, 0, 2.36823274972417239, 0, 0, 0, 0, -10.6570473737587758, 0, -85.2563789900702061, 0, 0, 0, 0, 0, 0, 0, 0, -4.97328877442076202, 0, 298.397326465245721, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 8.88087281146564647, 0, -198.931550976830481, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1.06570473737587758, 0, 21.3140947475175515, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 0, 2.48664438721038101, 0, 0, 0, 0, -111.898997424467146, 0, 0, 0, 0, 0, 0, 0, 0, 522.195321314180012, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -522.195321314180012, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 111.898997424467146, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.48664438721038101, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 21/2, mj = 21/2 + 0, 0, -0.542630291944221461, 0, 0, 0, 0, 24.4183631374899657, 0, 0, 0, 0, 0, 0, 0, 0, -113.952361308286507, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 113.952361308286507, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -24.4183631374899657, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.542630291944221461, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + -0.542630291944221461, 0, 0, 29.8446660569321803, 0, 0, 0, 0, 0, 0, -179.067996341593082, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 250.695194878230315, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -89.533998170796541, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 5.96893321138643607, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 23/2, mj = -23/2 + 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0.554825753806619302, 0, 0, -30.5154164593640616, 0, 0, 0, 0, 0, 0, 183.09249875618437, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -256.329498258658117, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 91.5462493780921848, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -6.10308329187281232, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 23/2, mj = -21/2 + 0.115689166958762041, 0, 0, -6.36290418273191227, 0, 0, 0, 0, 0, 0, 38.1774250963914736, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -53.4483951349480631, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 19.0887125481957368, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1.27258083654638245, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 0, 2.54516167309276491, 0, 0, 0, 0, -114.532275289174421, 0, 0, 0, 0, 0, 0, 0, 0, 534.483951349480631, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -534.483951349480631, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 114.532275289174421, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.54516167309276491, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 23/2, mj = -19/2 + 0, 0, 0.767395118221990013, 0, 0, 0, 0, -34.5327803199895506, 0, 0, 0, 0, 0, 0, 0, 0, 161.152974826617903, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -161.152974826617903, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 34.5327803199895506, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.767395118221990013, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + -0.383697559110995006, 0, 0, 13.4294145688848252, 0, 7.67395118221990013, 0, 0, 0, 0, -34.5327803199895506, 0, -276.262242559916405, 0, 0, 0, 0, 0, 0, 0, 0, -16.1152974826617903, 0, 966.917848959707416, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 28.7773169333246255, 0, -644.611899306471611, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -3.45327803199895506, 0, 69.0655606399791011, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 23/2, mj = -17/2 + -0.145024045724314041, 0, 0, 5.07584160035099142, 0, 2.90048091448628081, 0, 0, 0, 0, -13.0521641151882637, 0, -104.417312921506109, 0, 0, 0, 0, 0, 0, 0, 0, -6.09100992042118971, 0, 365.460595225271382, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 10.876803429323553, 0, -243.640396816847588, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1.30521641151882637, 0, 26.1043282303765273, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 0, -2.90048091448628081, 0, 0, 0, 0, 78.3129846911295819, 0, 17.4028854869176849, 0, 0, 0, 0, 0, 0, -121.820198408423794, 0, -487.280793633695176, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -121.820198408423794, 0, 1218.20198408423794, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 78.3129846911295819, 0, -487.280793633695176, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.90048091448628081, 0, 17.4028854869176849, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 23/2, mj = -15/2 + 0, 0, -1.29713449844641568, 0, 0, 0, 0, 35.0226314580532234, 0, 7.78280699067849409, 0, 0, 0, 0, 0, 0, -54.4796489347494586, 0, -217.918595738997834, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -54.4796489347494586, 0, 544.796489347494586, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 35.0226314580532234, 0, -217.918595738997834, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1.29713449844641568, 0, 7.78280699067849409, 0, 0, 0, 0, 0, 0, 0, 0, + 0.32428362461160392, 0, 0, -6.16138886762047449, 0, -11.6742104860177411, 0, 0, 0, 0, -1.94570174766962352, 0, 233.484209720354823, 0, 31.1312279627139763, 0, 0, 0, 0, 0, 0, 13.6199122336873647, 0, -163.438946804248376, 0, -653.755787216993503, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 6.80995611684368233, 0, -326.877893608496752, 0, 1089.59297869498917, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.26998537228122744, 0, 81.7194734021241879, 0, -217.918595738997834, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 23/2, mj = -13/2 + 0.166353989393607054, 0, 0, -3.16072579847853403, 0, -5.98874361816985396, 0, 0, 0, 0, -0.998123936361642327, 0, 119.774872363397079, 0, 15.9699829817862772, 0, 0, 0, 0, 0, 0, 6.98686755453149629, 0, -83.8424106543779555, 0, -335.369642617511822, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 3.49343377726574814, 0, -167.684821308755911, 0, 558.949404362519703, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1.16447792575524938, 0, 41.9212053271889777, 0, -111.789880872503941, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 0, 2.99437180908492698, 0, 0, 0, 0, -38.9268335181040507, 0, -31.9399659635725545, 0, 0, 0, 0, 0, 0, -41.9212053271889777, 0, 447.159523490015762, 0, 44.7159523490015762, 0, 0, 0, 0, 0, 0, 0, 0, 41.9212053271889777, 0, 0, 0, -670.739285235023644, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 38.9268335181040507, 0, -447.159523490015762, 0, 670.739285235023644, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.99437180908492698, 0, 31.9399659635725545, 0, -44.7159523490015762, 0, 0, 0, 0, 0, 0, + // j = 23/2, mj = -11/2 + 0, 0, 1.72880137002900928, 0, 0, 0, 0, -22.4744178103771206, 0, -18.440547946976099, 0, 0, 0, 0, 0, 0, -24.2032191804061299, 0, 258.167671257665386, 0, 25.8167671257665386, 0, 0, 0, 0, 0, 0, 0, 0, 24.2032191804061299, 0, 0, 0, -387.251506886498079, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 22.4744178103771206, 0, -258.167671257665386, 0, 387.251506886498079, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1.72880137002900928, 0, 18.440547946976099, 0, -25.8167671257665386, 0, 0, 0, 0, 0, 0, + -0.288133561671501547, 0, 0, 2.01693493170051083, 0, 13.8304109602320742, 0, 0, 0, 0, 6.33893835677303403, 0, -110.643287681856594, 0, -64.5419178144163464, 0, 0, 0, 0, 0, 0, 4.03386986340102165, 0, -193.625753443249039, 0, 580.877260329747118, 0, 51.6335342515330771, 0, 0, 0, 0, 0, 0, 0, 0, -1.44066780835750773, 0, 0, 0, 322.709589072081732, 0, -516.335342515330771, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1.44066780835750773, 0, 69.1520548011603712, 0, -322.709589072081732, 0, 258.167671257665386, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 23/2, mj = -9/2 + -0.184892122049355627, 0, 0, 1.29424485434548939, 0, 8.87482185836907012, 0, 0, 0, 0, 4.0676266850858238, 0, -70.998574866952561, 0, -41.4158353390556606, 0, 0, 0, 0, 0, 0, 2.58848970869097878, 0, -124.247506017166982, 0, 372.742518051500945, 0, 33.1326682712445284, 0, 0, 0, 0, 0, 0, 0, 0, -0.924460610246778137, 0, 0, 0, 207.079176695278303, 0, -331.326682712445284, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.924460610246778137, 0, 44.3741092918453506, 0, -207.079176695278303, 0, 165.663341356222642, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 0, -2.95827395278969004, 0, 0, 0, 0, 8.87482185836907012, 0, 41.4158353390556606, 0, 0, 0, 0, 0, 0, 41.4158353390556606, 0, -165.663341356222642, 0, -99.3980048137335853, 0, 0, 0, 0, 0, 0, 0, 0, 41.4158353390556606, 0, -414.158353390556606, 0, 496.990024068667927, 0, 47.3323832446350406, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 8.87482185836907012, 0, -165.663341356222642, 0, 496.990024068667927, 0, -283.994299467810244, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.95827395278969004, 0, 41.4158353390556606, 0, -99.3980048137335853, 0, 47.3323832446350406, 0, 0, 0, 0, + // j = 23/2, mj = -7/2 + 0, 0, -2.09181557262512238, 0, 0, 0, 0, 6.27544671787536713, 0, 29.2854180167517133, 0, 0, 0, 0, 0, 0, 29.2854180167517133, 0, -117.141672067006853, 0, -70.2850032402041119, 0, 0, 0, 0, 0, 0, 0, 0, 29.2854180167517133, 0, -292.854180167517133, 0, 351.425016201020559, 0, 33.469049162001958, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 6.27544671787536713, 0, -117.141672067006853, 0, 351.425016201020559, 0, -200.814294972011748, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.09181557262512238, 0, 29.2854180167517133, 0, -70.2850032402041119, 0, 33.469049162001958, 0, 0, 0, 0, + 0.261476946578140297, 0, 0, 0.261476946578140297, 0, -14.6427090083758566, 0, 0, 0, 0, -1.56886167946884178, 0, 0, 0, 87.8562540502551398, 0, 0, 0, 0, 0, 0, -3.66067725209396416, 0, 87.8562540502551398, 0, -87.8562540502551398, 0, -117.141672067006853, 0, 0, 0, 0, 0, 0, 0, 0, -2.87624641235954327, 0, 117.141672067006853, 0, -439.281270251275699, 0, 234.283344134013706, 0, 33.469049162001958, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.784430839734420891, 0, 43.9281270251275699, 0, -263.568762150765419, 0, 351.425016201020559, 0, -100.407147486005874, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 23/2, mj = -5/2 + 0.202539171902860758, 0, 0, 0.202539171902860758, 0, -11.3421936265602025, 0, 0, 0, 0, -1.21523503141716455, 0, 0, 0, 68.0531617593612148, 0, 0, 0, 0, 0, 0, -2.83554840664005062, 0, 68.0531617593612148, 0, -68.0531617593612148, 0, -90.7375490124816198, 0, 0, 0, 0, 0, 0, 0, 0, -2.22793089093146834, 0, 90.7375490124816198, 0, -340.265808796806074, 0, 181.47509802496324, 0, 25.9250140035661771, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.607617515708582275, 0, 34.0265808796806074, 0, -204.159485278083644, 0, 272.212647037444859, 0, -77.7750420106985312, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 0, 2.83554840664005062, 0, 0, 0, 0, 8.50664521992015185, 0, -45.3687745062408099, 0, 0, 0, 0, 0, 0, 5.67109681328010124, 0, -90.7375490124816198, 0, 136.10632351872243, 0, 0, 0, 0, 0, 0, 0, 0, -5.67109681328010124, 0, 0, 0, 136.10632351872243, 0, -103.700056014264708, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -8.50664521992015185, 0, 90.7375490124816198, 0, -136.10632351872243, 0, 0, 0, 17.2833426690441181, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.83554840664005062, 0, 45.3687745062408099, 0, -136.10632351872243, 0, 103.700056014264708, 0, -17.2833426690441181, 0, 0, + // j = 23/2, mj = -3/2 + 0, 0, 2.39647580036050465, 0, 0, 0, 0, 7.18942740108151394, 0, -38.3436128057680743, 0, 0, 0, 0, 0, 0, 4.79295160072100929, 0, -76.6872256115361487, 0, 115.030838417304223, 0, 0, 0, 0, 0, 0, 0, 0, -4.79295160072100929, 0, 0, 0, 115.030838417304223, 0, -87.6425435560413128, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -7.18942740108151394, 0, 76.6872256115361487, 0, -115.030838417304223, 0, 0, 0, 14.6070905926735521, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.39647580036050465, 0, 38.3436128057680743, 0, -115.030838417304223, 0, 87.6425435560413128, 0, -14.6070905926735521, 0, 0, + -0.239647580036050465, 0, 0, -1.19823790018025232, 0, 14.3788548021630279, 0, 0, 0, 0, -2.39647580036050465, 0, 57.5154192086521115, 0, -95.8590320144201859, 0, 0, 0, 0, 0, 0, -2.39647580036050465, 0, 86.2731288129781673, 0, -287.577096043260558, 0, 153.374451223072297, 0, 0, 0, 0, 0, 0, 0, 0, -1.19823790018025232, 0, 57.5154192086521115, 0, -287.577096043260558, 0, 306.748902446144595, 0, -65.7319076670309846, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.239647580036050465, 0, 14.3788548021630279, 0, -95.8590320144201859, 0, 153.374451223072297, 0, -65.7319076670309846, 0, 5.84283623706942085, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 23/2, mj = -1/2 + -0.220443711424950199, 0, 0, -1.10221855712475099, 0, 13.2266226854970119, 0, 0, 0, 0, -2.20443711424950199, 0, 52.9064907419880478, 0, -88.1774845699800796, 0, 0, 0, 0, 0, 0, -2.20443711424950199, 0, 79.3597361129820716, 0, -264.532453709940239, 0, 141.083975311968127, 0, 0, 0, 0, 0, 0, 0, 0, -1.10221855712475099, 0, 52.9064907419880478, 0, -264.532453709940239, 0, 282.167950623936255, 0, -60.4645608479863403, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.220443711424950199, 0, 13.2266226854970119, 0, -88.1774845699800796, 0, 141.083975311968127, 0, -60.4645608479863403, 0, 5.37462763093211914, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 0, -2.64532453709940239, 0, 0, 0, 0, -13.2266226854970119, 0, 44.0887422849900398, 0, 0, 0, 0, 0, 0, -26.4532453709940239, 0, 176.354969139960159, 0, -141.083975311968127, 0, 0, 0, 0, 0, 0, 0, 0, -26.4532453709940239, 0, 264.532453709940239, 0, -423.251925935904382, 0, 120.929121695972681, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -13.2266226854970119, 0, 176.354969139960159, 0, -423.251925935904382, 0, 241.858243391945361, 0, -26.8731381546605957, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.64532453709940239, 0, 44.0887422849900398, 0, -141.083975311968127, 0, 120.929121695972681, 0, -26.8731381546605957, 0, 0.977205023805839843, + // j = 23/2, mj = 1/2 + 0, 0, -2.64532453709940239, 0, 0, 0, 0, -13.2266226854970119, 0, 44.0887422849900398, 0, 0, 0, 0, 0, 0, -26.4532453709940239, 0, 176.354969139960159, 0, -141.083975311968127, 0, 0, 0, 0, 0, 0, 0, 0, -26.4532453709940239, 0, 264.532453709940239, 0, -423.251925935904382, 0, 120.929121695972681, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -13.2266226854970119, 0, 176.354969139960159, 0, -423.251925935904382, 0, 241.858243391945361, 0, -26.8731381546605957, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.64532453709940239, 0, 44.0887422849900398, 0, -141.083975311968127, 0, 120.929121695972681, 0, -26.8731381546605957, 0, 0.977205023805839843, + 0.220443711424950199, 0, 0, 1.10221855712475099, 0, -13.2266226854970119, 0, 0, 0, 0, 2.20443711424950199, 0, -52.9064907419880478, 0, 88.1774845699800796, 0, 0, 0, 0, 0, 0, 2.20443711424950199, 0, -79.3597361129820716, 0, 264.532453709940239, 0, -141.083975311968127, 0, 0, 0, 0, 0, 0, 0, 0, 1.10221855712475099, 0, -52.9064907419880478, 0, 264.532453709940239, 0, -282.167950623936255, 0, 60.4645608479863403, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.220443711424950199, 0, -13.2266226854970119, 0, 88.1774845699800796, 0, -141.083975311968127, 0, 60.4645608479863403, 0, -5.37462763093211914, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 23/2, mj = 3/2 + 0.239647580036050465, 0, 0, 1.19823790018025232, 0, -14.3788548021630279, 0, 0, 0, 0, 2.39647580036050465, 0, -57.5154192086521115, 0, 95.8590320144201859, 0, 0, 0, 0, 0, 0, 2.39647580036050465, 0, -86.2731288129781673, 0, 287.577096043260558, 0, -153.374451223072297, 0, 0, 0, 0, 0, 0, 0, 0, 1.19823790018025232, 0, -57.5154192086521115, 0, 287.577096043260558, 0, -306.748902446144595, 0, 65.7319076670309846, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.239647580036050465, 0, -14.3788548021630279, 0, 95.8590320144201859, 0, -153.374451223072297, 0, 65.7319076670309846, 0, -5.84283623706942085, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 0, 2.39647580036050465, 0, 0, 0, 0, 7.18942740108151394, 0, -38.3436128057680743, 0, 0, 0, 0, 0, 0, 4.79295160072100929, 0, -76.6872256115361487, 0, 115.030838417304223, 0, 0, 0, 0, 0, 0, 0, 0, -4.79295160072100929, 0, 0, 0, 115.030838417304223, 0, -87.6425435560413128, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -7.18942740108151394, 0, 76.6872256115361487, 0, -115.030838417304223, 0, 0, 0, 14.6070905926735521, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.39647580036050465, 0, 38.3436128057680743, 0, -115.030838417304223, 0, 87.6425435560413128, 0, -14.6070905926735521, 0, 0, + // j = 23/2, mj = 5/2 + 0, 0, 2.83554840664005062, 0, 0, 0, 0, 8.50664521992015185, 0, -45.3687745062408099, 0, 0, 0, 0, 0, 0, 5.67109681328010124, 0, -90.7375490124816198, 0, 136.10632351872243, 0, 0, 0, 0, 0, 0, 0, 0, -5.67109681328010124, 0, 0, 0, 136.10632351872243, 0, -103.700056014264708, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -8.50664521992015185, 0, 90.7375490124816198, 0, -136.10632351872243, 0, 0, 0, 17.2833426690441181, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.83554840664005062, 0, 45.3687745062408099, 0, -136.10632351872243, 0, 103.700056014264708, 0, -17.2833426690441181, 0, 0, + -0.202539171902860758, 0, 0, -0.202539171902860758, 0, 11.3421936265602025, 0, 0, 0, 0, 1.21523503141716455, 0, 0, 0, -68.0531617593612148, 0, 0, 0, 0, 0, 0, 2.83554840664005062, 0, -68.0531617593612148, 0, 68.0531617593612148, 0, 90.7375490124816198, 0, 0, 0, 0, 0, 0, 0, 0, 2.22793089093146834, 0, -90.7375490124816198, 0, 340.265808796806074, 0, -181.47509802496324, 0, -25.9250140035661771, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.607617515708582275, 0, -34.0265808796806074, 0, 204.159485278083644, 0, -272.212647037444859, 0, 77.7750420106985312, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 23/2, mj = 7/2 + -0.261476946578140297, 0, 0, -0.261476946578140297, 0, 14.6427090083758566, 0, 0, 0, 0, 1.56886167946884178, 0, 0, 0, -87.8562540502551398, 0, 0, 0, 0, 0, 0, 3.66067725209396416, 0, -87.8562540502551398, 0, 87.8562540502551398, 0, 117.141672067006853, 0, 0, 0, 0, 0, 0, 0, 0, 2.87624641235954327, 0, -117.141672067006853, 0, 439.281270251275699, 0, -234.283344134013706, 0, -33.469049162001958, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.784430839734420891, 0, -43.9281270251275699, 0, 263.568762150765419, 0, -351.425016201020559, 0, 100.407147486005874, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 0, -2.09181557262512238, 0, 0, 0, 0, 6.27544671787536713, 0, 29.2854180167517133, 0, 0, 0, 0, 0, 0, 29.2854180167517133, 0, -117.141672067006853, 0, -70.2850032402041119, 0, 0, 0, 0, 0, 0, 0, 0, 29.2854180167517133, 0, -292.854180167517133, 0, 351.425016201020559, 0, 33.469049162001958, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 6.27544671787536713, 0, -117.141672067006853, 0, 351.425016201020559, 0, -200.814294972011748, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.09181557262512238, 0, 29.2854180167517133, 0, -70.2850032402041119, 0, 33.469049162001958, 0, 0, 0, 0, + // j = 23/2, mj = 9/2 + 0, 0, -2.95827395278969004, 0, 0, 0, 0, 8.87482185836907012, 0, 41.4158353390556606, 0, 0, 0, 0, 0, 0, 41.4158353390556606, 0, -165.663341356222642, 0, -99.3980048137335853, 0, 0, 0, 0, 0, 0, 0, 0, 41.4158353390556606, 0, -414.158353390556606, 0, 496.990024068667927, 0, 47.3323832446350406, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 8.87482185836907012, 0, -165.663341356222642, 0, 496.990024068667927, 0, -283.994299467810244, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.95827395278969004, 0, 41.4158353390556606, 0, -99.3980048137335853, 0, 47.3323832446350406, 0, 0, 0, 0, + 0.184892122049355627, 0, 0, -1.29424485434548939, 0, -8.87482185836907012, 0, 0, 0, 0, -4.0676266850858238, 0, 70.998574866952561, 0, 41.4158353390556606, 0, 0, 0, 0, 0, 0, -2.58848970869097878, 0, 124.247506017166982, 0, -372.742518051500945, 0, -33.1326682712445284, 0, 0, 0, 0, 0, 0, 0, 0, 0.924460610246778137, 0, 0, 0, -207.079176695278303, 0, 331.326682712445284, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.924460610246778137, 0, -44.3741092918453506, 0, 207.079176695278303, 0, -165.663341356222642, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 23/2, mj = 11/2 + 0.288133561671501547, 0, 0, -2.01693493170051083, 0, -13.8304109602320742, 0, 0, 0, 0, -6.33893835677303403, 0, 110.643287681856594, 0, 64.5419178144163464, 0, 0, 0, 0, 0, 0, -4.03386986340102165, 0, 193.625753443249039, 0, -580.877260329747118, 0, -51.6335342515330771, 0, 0, 0, 0, 0, 0, 0, 0, 1.44066780835750773, 0, 0, 0, -322.709589072081732, 0, 516.335342515330771, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.44066780835750773, 0, -69.1520548011603712, 0, 322.709589072081732, 0, -258.167671257665386, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 0, 1.72880137002900928, 0, 0, 0, 0, -22.4744178103771206, 0, -18.440547946976099, 0, 0, 0, 0, 0, 0, -24.2032191804061299, 0, 258.167671257665386, 0, 25.8167671257665386, 0, 0, 0, 0, 0, 0, 0, 0, 24.2032191804061299, 0, 0, 0, -387.251506886498079, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 22.4744178103771206, 0, -258.167671257665386, 0, 387.251506886498079, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1.72880137002900928, 0, 18.440547946976099, 0, -25.8167671257665386, 0, 0, 0, 0, 0, 0, + // j = 23/2, mj = 13/2 + 0, 0, 2.99437180908492698, 0, 0, 0, 0, -38.9268335181040507, 0, -31.9399659635725545, 0, 0, 0, 0, 0, 0, -41.9212053271889777, 0, 447.159523490015762, 0, 44.7159523490015762, 0, 0, 0, 0, 0, 0, 0, 0, 41.9212053271889777, 0, 0, 0, -670.739285235023644, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 38.9268335181040507, 0, -447.159523490015762, 0, 670.739285235023644, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.99437180908492698, 0, 31.9399659635725545, 0, -44.7159523490015762, 0, 0, 0, 0, 0, 0, + -0.166353989393607054, 0, 0, 3.16072579847853403, 0, 5.98874361816985396, 0, 0, 0, 0, 0.998123936361642327, 0, -119.774872363397079, 0, -15.9699829817862772, 0, 0, 0, 0, 0, 0, -6.98686755453149629, 0, 83.8424106543779555, 0, 335.369642617511822, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -3.49343377726574814, 0, 167.684821308755911, 0, -558.949404362519703, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.16447792575524938, 0, -41.9212053271889777, 0, 111.789880872503941, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 23/2, mj = 15/2 + -0.32428362461160392, 0, 0, 6.16138886762047449, 0, 11.6742104860177411, 0, 0, 0, 0, 1.94570174766962352, 0, -233.484209720354823, 0, -31.1312279627139763, 0, 0, 0, 0, 0, 0, -13.6199122336873647, 0, 163.438946804248376, 0, 653.755787216993503, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -6.80995611684368233, 0, 326.877893608496752, 0, -1089.59297869498917, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.26998537228122744, 0, -81.7194734021241879, 0, 217.918595738997834, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 0, -1.29713449844641568, 0, 0, 0, 0, 35.0226314580532234, 0, 7.78280699067849409, 0, 0, 0, 0, 0, 0, -54.4796489347494586, 0, -217.918595738997834, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -54.4796489347494586, 0, 544.796489347494586, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 35.0226314580532234, 0, -217.918595738997834, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1.29713449844641568, 0, 7.78280699067849409, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 23/2, mj = 17/2 + 0, 0, -2.90048091448628081, 0, 0, 0, 0, 78.3129846911295819, 0, 17.4028854869176849, 0, 0, 0, 0, 0, 0, -121.820198408423794, 0, -487.280793633695176, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -121.820198408423794, 0, 1218.20198408423794, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 78.3129846911295819, 0, -487.280793633695176, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.90048091448628081, 0, 17.4028854869176849, 0, 0, 0, 0, 0, 0, 0, 0, + 0.145024045724314041, 0, 0, -5.07584160035099142, 0, -2.90048091448628081, 0, 0, 0, 0, 13.0521641151882637, 0, 104.417312921506109, 0, 0, 0, 0, 0, 0, 0, 0, 6.09100992042118971, 0, -365.460595225271382, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -10.876803429323553, 0, 243.640396816847588, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.30521641151882637, 0, -26.1043282303765273, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 23/2, mj = 19/2 + 0.383697559110995006, 0, 0, -13.4294145688848252, 0, -7.67395118221990013, 0, 0, 0, 0, 34.5327803199895506, 0, 276.262242559916405, 0, 0, 0, 0, 0, 0, 0, 0, 16.1152974826617903, 0, -966.917848959707416, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -28.7773169333246255, 0, 644.611899306471611, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 3.45327803199895506, 0, -69.0655606399791011, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 0, 0.767395118221990013, 0, 0, 0, 0, -34.5327803199895506, 0, 0, 0, 0, 0, 0, 0, 0, 161.152974826617903, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -161.152974826617903, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 34.5327803199895506, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.767395118221990013, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 23/2, mj = 21/2 + 0, 0, 2.54516167309276491, 0, 0, 0, 0, -114.532275289174421, 0, 0, 0, 0, 0, 0, 0, 0, 534.483951349480631, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -534.483951349480631, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 114.532275289174421, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.54516167309276491, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + -0.115689166958762041, 0, 0, 6.36290418273191227, 0, 0, 0, 0, 0, 0, -38.1774250963914736, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 53.4483951349480631, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -19.0887125481957368, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.27258083654638245, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 23/2, mj = 23/2 + -0.554825753806619302, 0, 0, 30.5154164593640616, 0, 0, 0, 0, 0, 0, -183.09249875618437, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 256.329498258658117, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -91.5462493780921848, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 6.10308329187281232, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 23/2, mj = -23/2 + -0.554825753806619302, 0, 0, 36.6184997512368739, 0, 0, 0, 0, 0, 0, -274.638748134276554, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 512.658996517316235, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -274.638748134276554, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 36.6184997512368739, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.554825753806619302, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 0, 0.554825753806619302, 0, 0, 0, 0, -30.5154164593640616, 0, 0, 0, 0, 0, 0, 0, 0, 183.09249875618437, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -256.329498258658117, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 91.5462493780921848, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -6.10308329187281232, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 23/2, mj = -21/2 + 0, 0, -2.66085084005152695, 0, 0, 0, 0, 146.346796202833982, 0, 0, 0, 0, 0, 0, 0, 0, -878.080777217003893, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1229.31308810380545, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -439.040388608501947, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 29.2693592405667964, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + -0.115689166958762041, 0, 0, 5.09032334618552982, 0, 2.54516167309276491, 0, 0, 0, 0, -19.0887125481957368, 0, -114.532275289174421, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 534.483951349480631, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 19.0887125481957368, 0, -534.483951349480631, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -5.09032334618552982, 0, 114.532275289174421, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.115689166958762041, 0, -2.54516167309276491, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 23/2, mj = -19/2 + 0.383697559110995006, 0, 0, -16.8826926008837803, 0, -8.44134630044189014, 0, 0, 0, 0, 63.310097253314176, 0, 379.860583519885056, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1772.68272309279693, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -63.310097253314176, 0, 1772.68272309279693, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 16.8826926008837803, 0, -379.860583519885056, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.383697559110995006, 0, 8.44134630044189014, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 0, -1.15109267733298502, 0, 0, 0, 0, 40.2882437066544757, 0, 7.67395118221990013, 0, 0, 0, 0, 0, 0, -103.598340959968652, 0, -276.262242559916405, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -48.3458924479853708, 0, 966.917848959707416, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 86.3319507999738764, 0, -644.611899306471611, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -10.3598340959968652, 0, 69.0655606399791011, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 23/2, mj = -17/2 + 0, 0, 3.04550496021059485, 0, 0, 0, 0, -106.59267360737082, 0, -20.3033664014039657, 0, 0, 0, 0, 0, 0, 274.095446418953537, 0, 730.921190450542765, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 127.911208328844984, 0, -2558.22416657689968, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -228.412872015794614, 0, 1705.48277771793312, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 27.4095446418953537, 0, -182.730297612635691, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0.145024045724314041, 0, 0, -3.77062518883216506, 0, -5.80096182897256162, 0, 0, 0, 0, 2.17536068586471061, 0, 156.625969382259164, 0, 17.4028854869176849, 0, 0, 0, 0, 0, 0, 12.1820198408423794, 0, -243.640396816847588, 0, -487.280793633695176, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.17536068586471061, 0, -243.640396816847588, 0, 1218.20198408423794, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -3.77062518883216506, 0, 156.625969382259164, 0, -487.280793633695176, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.145024045724314041, 0, -5.80096182897256162, 0, 17.4028854869176849, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 23/2, mj = -15/2 + -0.32428362461160392, 0, 0, 8.43137423990170193, 0, 12.9713449844641568, 0, 0, 0, 0, -4.8642543691740588, 0, -350.226314580532234, 0, -38.9140349533924704, 0, 0, 0, 0, 0, 0, -27.2398244673747293, 0, 544.796489347494586, 0, 1089.59297869498917, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -4.8642543691740588, 0, 544.796489347494586, 0, -2723.98244673747293, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 8.43137423990170193, 0, -350.226314580532234, 0, 1089.59297869498917, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.32428362461160392, 0, 12.9713449844641568, 0, -38.9140349533924704, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 0, 1.6214181230580196, 0, 0, 0, 0, -30.8069443381023724, 0, -19.4570174766962352, 0, 0, 0, 0, 0, 0, -9.72850873834811761, 0, 389.140349533924704, 0, 31.1312279627139763, 0, 0, 0, 0, 0, 0, 0, 0, 68.0995611684368233, 0, -272.398244673747293, 0, -653.755787216993503, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 34.0497805842184116, 0, -544.796489347494586, 0, 1089.59297869498917, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -11.3499268614061372, 0, 136.199122336873647, 0, -217.918595738997834, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 23/2, mj = -13/2 + 0, 0, -3.16072579847853403, 0, 0, 0, 0, 60.0537901710921467, 0, 37.9287095817424084, 0, 0, 0, 0, 0, 0, 18.9643547908712042, 0, -758.574191634848168, 0, -60.6859353307878535, 0, 0, 0, 0, 0, 0, 0, 0, -132.750483536098429, 0, 531.001934144393718, 0, 1274.40464194654492, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -66.3752417680492147, 0, 1062.00386828878744, 0, -2124.00773657757487, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 22.1250805893497382, 0, -265.500967072196859, 0, 424.801547315514974, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + -0.166353989393607054, 0, 0, 1.99624787272328465, 0, 8.98311542725478094, 0, 0, 0, 0, 4.49155771362739047, 0, -116.780500554312152, 0, -47.9099489453588317, 0, 0, 0, 0, 0, 0, 0, 0, -125.763615981566933, 0, 670.739285235023644, 0, 44.7159523490015762, 0, 0, 0, 0, 0, 0, 0, 0, -4.49155771362739047, 0, 125.763615981566933, 0, 0, 0, -670.739285235023644, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1.99624787272328465, 0, 116.780500554312152, 0, -670.739285235023644, 0, 670.739285235023644, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.166353989393607054, 0, -8.98311542725478094, 0, 47.9099489453588317, 0, -44.7159523490015762, 0, 0, 0, 0, 0, 0, + // j = 23/2, mj = -11/2 + 0.288133561671501547, 0, 0, -3.45760274005801856, 0, -15.5592123302610835, 0, 0, 0, 0, -7.77960616513054176, 0, 202.269760293394086, 0, 82.9824657613924454, 0, 0, 0, 0, 0, 0, 0, 0, 217.828972623655169, 0, -1161.75452065949424, 0, -77.4503013772996157, 0, 0, 0, 0, 0, 0, 0, 0, 7.77960616513054176, 0, -217.828972623655169, 0, 0, 0, 1161.75452065949424, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 3.45760274005801856, 0, -202.269760293394086, 0, 1161.75452065949424, 0, -1161.75452065949424, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.288133561671501547, 0, 15.5592123302610835, 0, -82.9824657613924454, 0, 77.4503013772996157, 0, 0, 0, 0, 0, 0, + 0, 0, -2.01693493170051083, 0, 0, 0, 0, 14.1185445219035758, 0, 32.2709589072081732, 0, 0, 0, 0, 0, 0, 44.3725684974112382, 0, -258.167671257665386, 0, -90.358684940182885, 0, 0, 0, 0, 0, 0, 0, 0, 28.2370890438071516, 0, -451.793424700914425, 0, 813.228164461645965, 0, 51.6335342515330771, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -10.0846746585025541, 0, 0, 0, 451.793424700914425, 0, -516.335342515330771, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -10.0846746585025541, 0, 161.354794536040866, 0, -451.793424700914425, 0, 258.167671257665386, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 23/2, mj = -9/2 + 0, 0, 3.14316607483904567, 0, 0, 0, 0, -22.0021625238733197, 0, -50.2906571974247307, 0, 0, 0, 0, 0, 0, -69.1496536464590047, 0, 402.325257579397845, 0, 140.813840152789246, 0, 0, 0, 0, 0, 0, 0, 0, -44.0043250477466393, 0, 704.06920076394623, 0, -1267.32456137510321, 0, -80.4650515158795691, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 15.7158303741952283, 0, 0, 0, -704.06920076394623, 0, 804.650515158795691, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 15.7158303741952283, 0, -251.453285987123653, 0, 704.06920076394623, 0, -402.325257579397845, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0.184892122049355627, 0, 0, -0.369784244098711255, 0, -11.8330958111587602, 0, 0, 0, 0, -3.14316607483904567, 0, 35.4992874334762805, 0, 82.8316706781113211, 0, 0, 0, 0, 0, 0, -5.17697941738195757, 0, 165.663341356222642, 0, -331.326682712445284, 0, -132.530673084978114, 0, 0, 0, 0, 0, 0, 0, 0, -3.14316607483904567, 0, 165.663341356222642, 0, -828.316706781113211, 0, 662.653365424890569, 0, 47.3323832446350406, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.369784244098711255, 0, 35.4992874334762805, 0, -331.326682712445284, 0, 662.653365424890569, 0, -283.994299467810244, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.184892122049355627, 0, -11.8330958111587602, 0, 82.8316706781113211, 0, -132.530673084978114, 0, 47.3323832446350406, 0, 0, 0, 0, + // j = 23/2, mj = -7/2 + -0.261476946578140297, 0, 0, 0.522953893156280594, 0, 16.734524581000979, 0, 0, 0, 0, 4.44510809182838505, 0, -50.203573743002937, 0, -117.141672067006853, 0, 0, 0, 0, 0, 0, 7.32135450418792832, 0, -234.283344134013706, 0, 468.566688268027412, 0, 187.426675307210965, 0, 0, 0, 0, 0, 0, 0, 0, 4.44510809182838505, 0, -234.283344134013706, 0, 1171.41672067006853, 0, -937.133376536054825, 0, -66.938098324003916, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.522953893156280594, 0, -50.203573743002937, 0, 468.566688268027412, 0, -937.133376536054825, 0, 401.628589944023496, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.261476946578140297, 0, 16.734524581000979, 0, -117.141672067006853, 0, 187.426675307210965, 0, -66.938098324003916, 0, 0, 0, 0, + 0, 0, 2.35329251920326267, 0, 0, 0, 0, 2.35329251920326267, 0, -43.9281270251275699, 0, 0, 0, 0, 0, 0, -14.119755115219576, 0, 0, 0, 158.141257290459252, 0, 0, 0, 0, 0, 0, 0, 0, -32.9460952688456774, 0, 263.568762150765419, 0, -158.141257290459252, 0, -150.610721229008811, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -25.8862177112358894, 0, 351.425016201020559, 0, -790.706286452296258, 0, 301.221442458017622, 0, 33.469049162001958, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -7.05987755760978802, 0, 131.78438107538271, 0, -474.423771871377755, 0, 451.832163687026433, 0, -100.407147486005874, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 23/2, mj = -5/2 + 0, 0, -3.03808757854291138, 0, 0, 0, 0, -3.03808757854291138, 0, 56.7109681328010124, 0, 0, 0, 0, 0, 0, 18.2285254712574683, 0, 0, 0, -204.159485278083644, 0, 0, 0, 0, 0, 0, 0, 0, 42.5332260996007593, 0, -340.265808796806074, 0, 204.159485278083644, 0, 194.437605026746328, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 33.4189633639720251, 0, -453.687745062408099, 0, 1020.79742639041822, 0, -388.875210053492656, 0, -43.2083566726102951, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 9.11426273562873413, 0, -170.132904398403037, 0, 612.478455834250933, 0, -583.312815080238984, 0, 129.625070017830885, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + -0.202539171902860758, 0, 0, -0.810156687611443034, 0, 14.1777420332002531, 0, 0, 0, 0, -1.01269585951430379, 0, 42.5332260996007593, 0, -113.421936265602025, 0, 0, 0, 0, 0, 0, 0, 0, 28.3554840664005062, 0, -226.843872531204049, 0, 226.843872531204049, 0, 0, 0, 0, 0, 0, 0, 0, 1.01269585951430379, 0, -28.3554840664005062, 0, 0, 0, 226.843872531204049, 0, -129.625070017830885, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.810156687611443034, 0, -42.5332260996007593, 0, 226.843872531204049, 0, -226.843872531204049, 0, 0, 0, 17.2833426690441181, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.202539171902860758, 0, -14.1777420332002531, 0, 113.421936265602025, 0, -226.843872531204049, 0, 129.625070017830885, 0, -17.2833426690441181, 0, 0, + // j = 23/2, mj = -3/2 + 0.239647580036050465, 0, 0, 0.958590320144201859, 0, -16.7753306025235325, 0, 0, 0, 0, 1.19823790018025232, 0, -50.3259918075705976, 0, 134.20264482018826, 0, 0, 0, 0, 0, 0, 0, 0, -33.5506612050470651, 0, 268.40528964037652, 0, -268.40528964037652, 0, 0, 0, 0, 0, 0, 0, 0, -1.19823790018025232, 0, 33.5506612050470651, 0, 0, 0, -268.40528964037652, 0, 153.374451223072297, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.958590320144201859, 0, 50.3259918075705976, 0, -268.40528964037652, 0, 268.40528964037652, 0, 0, 0, -20.449926829742973, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.239647580036050465, 0, 16.7753306025235325, 0, -134.20264482018826, 0, 268.40528964037652, 0, -153.374451223072297, 0, 20.449926829742973, 0, 0, + 0, 0, -2.63612338039655511, 0, 0, 0, 0, -13.1806169019827756, 0, 52.7224676079311022, 0, 0, 0, 0, 0, 0, -26.3612338039655511, 0, 210.889870431724409, 0, -210.889870431724409, 0, 0, 0, 0, 0, 0, 0, 0, -26.3612338039655511, 0, 316.334805647586613, 0, -632.669611295173227, 0, 241.01699477911361, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -13.1806169019827756, 0, 210.889870431724409, 0, -632.669611295173227, 0, 482.03398955822722, 0, -80.3389982597045367, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.63612338039655511, 0, 52.7224676079311022, 0, -210.889870431724409, 0, 241.01699477911361, 0, -80.3389982597045367, 0, 5.84283623706942085, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 23/2, mj = -1/2 + 0, 0, 2.86576824852435259, 0, 0, 0, 0, 14.3288412426217629, 0, -57.3153649704870517, 0, 0, 0, 0, 0, 0, 28.6576824852435259, 0, -229.261459881948207, 0, 229.261459881948207, 0, 0, 0, 0, 0, 0, 0, 0, 28.6576824852435259, 0, -343.89218982292231, 0, 687.784379645844621, 0, -262.013097007940808, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 14.3288412426217629, 0, -229.261459881948207, 0, 687.784379645844621, 0, -524.026194015881616, 0, 87.337699002646936, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.86576824852435259, 0, -57.3153649704870517, 0, 229.261459881948207, 0, -262.013097007940808, 0, 87.337699002646936, 0, -6.35183265473795898, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0.220443711424950199, 0, 0, 1.32266226854970119, 0, -15.8719472225964143, 0, 0, 0, 0, 3.30665567137425298, 0, -79.3597361129820716, 0, 132.266226854970119, 0, 0, 0, 0, 0, 0, 4.40887422849900398, 0, -158.719472225964143, 0, 529.064907419880478, 0, -282.167950623936255, 0, 0, 0, 0, 0, 0, 0, 0, 3.30665567137425298, 0, -158.719472225964143, 0, 793.597361129820716, 0, -846.503851871808764, 0, 181.393682543959021, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.32266226854970119, 0, -79.3597361129820716, 0, 529.064907419880478, 0, -846.503851871808764, 0, 362.787365087918042, 0, -32.2477657855927148, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.220443711424950199, 0, -15.8719472225964143, 0, 132.266226854970119, 0, -282.167950623936255, 0, 181.393682543959021, 0, -32.2477657855927148, 0, 0.977205023805839843, + // j = 23/2, mj = 1/2 + -0.220443711424950199, 0, 0, -1.32266226854970119, 0, 15.8719472225964143, 0, 0, 0, 0, -3.30665567137425298, 0, 79.3597361129820716, 0, -132.266226854970119, 0, 0, 0, 0, 0, 0, -4.40887422849900398, 0, 158.719472225964143, 0, -529.064907419880478, 0, 282.167950623936255, 0, 0, 0, 0, 0, 0, 0, 0, -3.30665567137425298, 0, 158.719472225964143, 0, -793.597361129820716, 0, 846.503851871808764, 0, -181.393682543959021, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1.32266226854970119, 0, 79.3597361129820716, 0, -529.064907419880478, 0, 846.503851871808764, 0, -362.787365087918042, 0, 32.2477657855927148, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.220443711424950199, 0, 15.8719472225964143, 0, -132.266226854970119, 0, 282.167950623936255, 0, -181.393682543959021, 0, 32.2477657855927148, 0, -0.977205023805839843, + 0, 0, 2.86576824852435259, 0, 0, 0, 0, 14.3288412426217629, 0, -57.3153649704870517, 0, 0, 0, 0, 0, 0, 28.6576824852435259, 0, -229.261459881948207, 0, 229.261459881948207, 0, 0, 0, 0, 0, 0, 0, 0, 28.6576824852435259, 0, -343.89218982292231, 0, 687.784379645844621, 0, -262.013097007940808, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 14.3288412426217629, 0, -229.261459881948207, 0, 687.784379645844621, 0, -524.026194015881616, 0, 87.337699002646936, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.86576824852435259, 0, -57.3153649704870517, 0, 229.261459881948207, 0, -262.013097007940808, 0, 87.337699002646936, 0, -6.35183265473795898, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 23/2, mj = 3/2 + 0, 0, -2.63612338039655511, 0, 0, 0, 0, -13.1806169019827756, 0, 52.7224676079311022, 0, 0, 0, 0, 0, 0, -26.3612338039655511, 0, 210.889870431724409, 0, -210.889870431724409, 0, 0, 0, 0, 0, 0, 0, 0, -26.3612338039655511, 0, 316.334805647586613, 0, -632.669611295173227, 0, 241.01699477911361, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -13.1806169019827756, 0, 210.889870431724409, 0, -632.669611295173227, 0, 482.03398955822722, 0, -80.3389982597045367, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.63612338039655511, 0, 52.7224676079311022, 0, -210.889870431724409, 0, 241.01699477911361, 0, -80.3389982597045367, 0, 5.84283623706942085, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + -0.239647580036050465, 0, 0, -0.958590320144201859, 0, 16.7753306025235325, 0, 0, 0, 0, -1.19823790018025232, 0, 50.3259918075705976, 0, -134.20264482018826, 0, 0, 0, 0, 0, 0, 0, 0, 33.5506612050470651, 0, -268.40528964037652, 0, 268.40528964037652, 0, 0, 0, 0, 0, 0, 0, 0, 1.19823790018025232, 0, -33.5506612050470651, 0, 0, 0, 268.40528964037652, 0, -153.374451223072297, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.958590320144201859, 0, -50.3259918075705976, 0, 268.40528964037652, 0, -268.40528964037652, 0, 0, 0, 20.449926829742973, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.239647580036050465, 0, -16.7753306025235325, 0, 134.20264482018826, 0, -268.40528964037652, 0, 153.374451223072297, 0, -20.449926829742973, 0, 0, + // j = 23/2, mj = 5/2 + 0.202539171902860758, 0, 0, 0.810156687611443034, 0, -14.1777420332002531, 0, 0, 0, 0, 1.01269585951430379, 0, -42.5332260996007593, 0, 113.421936265602025, 0, 0, 0, 0, 0, 0, 0, 0, -28.3554840664005062, 0, 226.843872531204049, 0, -226.843872531204049, 0, 0, 0, 0, 0, 0, 0, 0, -1.01269585951430379, 0, 28.3554840664005062, 0, 0, 0, -226.843872531204049, 0, 129.625070017830885, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.810156687611443034, 0, 42.5332260996007593, 0, -226.843872531204049, 0, 226.843872531204049, 0, 0, 0, -17.2833426690441181, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.202539171902860758, 0, 14.1777420332002531, 0, -113.421936265602025, 0, 226.843872531204049, 0, -129.625070017830885, 0, 17.2833426690441181, 0, 0, + 0, 0, -3.03808757854291138, 0, 0, 0, 0, -3.03808757854291138, 0, 56.7109681328010124, 0, 0, 0, 0, 0, 0, 18.2285254712574683, 0, 0, 0, -204.159485278083644, 0, 0, 0, 0, 0, 0, 0, 0, 42.5332260996007593, 0, -340.265808796806074, 0, 204.159485278083644, 0, 194.437605026746328, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 33.4189633639720251, 0, -453.687745062408099, 0, 1020.79742639041822, 0, -388.875210053492656, 0, -43.2083566726102951, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 9.11426273562873413, 0, -170.132904398403037, 0, 612.478455834250933, 0, -583.312815080238984, 0, 129.625070017830885, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 23/2, mj = 7/2 + 0, 0, 2.35329251920326267, 0, 0, 0, 0, 2.35329251920326267, 0, -43.9281270251275699, 0, 0, 0, 0, 0, 0, -14.119755115219576, 0, 0, 0, 158.141257290459252, 0, 0, 0, 0, 0, 0, 0, 0, -32.9460952688456774, 0, 263.568762150765419, 0, -158.141257290459252, 0, -150.610721229008811, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -25.8862177112358894, 0, 351.425016201020559, 0, -790.706286452296258, 0, 301.221442458017622, 0, 33.469049162001958, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -7.05987755760978802, 0, 131.78438107538271, 0, -474.423771871377755, 0, 451.832163687026433, 0, -100.407147486005874, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0.261476946578140297, 0, 0, -0.522953893156280594, 0, -16.734524581000979, 0, 0, 0, 0, -4.44510809182838505, 0, 50.203573743002937, 0, 117.141672067006853, 0, 0, 0, 0, 0, 0, -7.32135450418792832, 0, 234.283344134013706, 0, -468.566688268027412, 0, -187.426675307210965, 0, 0, 0, 0, 0, 0, 0, 0, -4.44510809182838505, 0, 234.283344134013706, 0, -1171.41672067006853, 0, 937.133376536054825, 0, 66.938098324003916, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.522953893156280594, 0, 50.203573743002937, 0, -468.566688268027412, 0, 937.133376536054825, 0, -401.628589944023496, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.261476946578140297, 0, -16.734524581000979, 0, 117.141672067006853, 0, -187.426675307210965, 0, 66.938098324003916, 0, 0, 0, 0, + // j = 23/2, mj = 9/2 + -0.184892122049355627, 0, 0, 0.369784244098711255, 0, 11.8330958111587602, 0, 0, 0, 0, 3.14316607483904567, 0, -35.4992874334762805, 0, -82.8316706781113211, 0, 0, 0, 0, 0, 0, 5.17697941738195757, 0, -165.663341356222642, 0, 331.326682712445284, 0, 132.530673084978114, 0, 0, 0, 0, 0, 0, 0, 0, 3.14316607483904567, 0, -165.663341356222642, 0, 828.316706781113211, 0, -662.653365424890569, 0, -47.3323832446350406, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.369784244098711255, 0, -35.4992874334762805, 0, 331.326682712445284, 0, -662.653365424890569, 0, 283.994299467810244, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.184892122049355627, 0, 11.8330958111587602, 0, -82.8316706781113211, 0, 132.530673084978114, 0, -47.3323832446350406, 0, 0, 0, 0, + 0, 0, 3.14316607483904567, 0, 0, 0, 0, -22.0021625238733197, 0, -50.2906571974247307, 0, 0, 0, 0, 0, 0, -69.1496536464590047, 0, 402.325257579397845, 0, 140.813840152789246, 0, 0, 0, 0, 0, 0, 0, 0, -44.0043250477466393, 0, 704.06920076394623, 0, -1267.32456137510321, 0, -80.4650515158795691, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 15.7158303741952283, 0, 0, 0, -704.06920076394623, 0, 804.650515158795691, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 15.7158303741952283, 0, -251.453285987123653, 0, 704.06920076394623, 0, -402.325257579397845, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 23/2, mj = 11/2 + 0, 0, -2.01693493170051083, 0, 0, 0, 0, 14.1185445219035758, 0, 32.2709589072081732, 0, 0, 0, 0, 0, 0, 44.3725684974112382, 0, -258.167671257665386, 0, -90.358684940182885, 0, 0, 0, 0, 0, 0, 0, 0, 28.2370890438071516, 0, -451.793424700914425, 0, 813.228164461645965, 0, 51.6335342515330771, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -10.0846746585025541, 0, 0, 0, 451.793424700914425, 0, -516.335342515330771, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -10.0846746585025541, 0, 161.354794536040866, 0, -451.793424700914425, 0, 258.167671257665386, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + -0.288133561671501547, 0, 0, 3.45760274005801856, 0, 15.5592123302610835, 0, 0, 0, 0, 7.77960616513054176, 0, -202.269760293394086, 0, -82.9824657613924454, 0, 0, 0, 0, 0, 0, 0, 0, -217.828972623655169, 0, 1161.75452065949424, 0, 77.4503013772996157, 0, 0, 0, 0, 0, 0, 0, 0, -7.77960616513054176, 0, 217.828972623655169, 0, 0, 0, -1161.75452065949424, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -3.45760274005801856, 0, 202.269760293394086, 0, -1161.75452065949424, 0, 1161.75452065949424, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.288133561671501547, 0, -15.5592123302610835, 0, 82.9824657613924454, 0, -77.4503013772996157, 0, 0, 0, 0, 0, 0, + // j = 23/2, mj = 13/2 + 0.166353989393607054, 0, 0, -1.99624787272328465, 0, -8.98311542725478094, 0, 0, 0, 0, -4.49155771362739047, 0, 116.780500554312152, 0, 47.9099489453588317, 0, 0, 0, 0, 0, 0, 0, 0, 125.763615981566933, 0, -670.739285235023644, 0, -44.7159523490015762, 0, 0, 0, 0, 0, 0, 0, 0, 4.49155771362739047, 0, -125.763615981566933, 0, 0, 0, 670.739285235023644, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.99624787272328465, 0, -116.780500554312152, 0, 670.739285235023644, 0, -670.739285235023644, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.166353989393607054, 0, 8.98311542725478094, 0, -47.9099489453588317, 0, 44.7159523490015762, 0, 0, 0, 0, 0, 0, + 0, 0, -3.16072579847853403, 0, 0, 0, 0, 60.0537901710921467, 0, 37.9287095817424084, 0, 0, 0, 0, 0, 0, 18.9643547908712042, 0, -758.574191634848168, 0, -60.6859353307878535, 0, 0, 0, 0, 0, 0, 0, 0, -132.750483536098429, 0, 531.001934144393718, 0, 1274.40464194654492, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -66.3752417680492147, 0, 1062.00386828878744, 0, -2124.00773657757487, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 22.1250805893497382, 0, -265.500967072196859, 0, 424.801547315514974, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 23/2, mj = 15/2 + 0, 0, 1.6214181230580196, 0, 0, 0, 0, -30.8069443381023724, 0, -19.4570174766962352, 0, 0, 0, 0, 0, 0, -9.72850873834811761, 0, 389.140349533924704, 0, 31.1312279627139763, 0, 0, 0, 0, 0, 0, 0, 0, 68.0995611684368233, 0, -272.398244673747293, 0, -653.755787216993503, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 34.0497805842184116, 0, -544.796489347494586, 0, 1089.59297869498917, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -11.3499268614061372, 0, 136.199122336873647, 0, -217.918595738997834, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0.32428362461160392, 0, 0, -8.43137423990170193, 0, -12.9713449844641568, 0, 0, 0, 0, 4.8642543691740588, 0, 350.226314580532234, 0, 38.9140349533924704, 0, 0, 0, 0, 0, 0, 27.2398244673747293, 0, -544.796489347494586, 0, -1089.59297869498917, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 4.8642543691740588, 0, -544.796489347494586, 0, 2723.98244673747293, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -8.43137423990170193, 0, 350.226314580532234, 0, -1089.59297869498917, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.32428362461160392, 0, -12.9713449844641568, 0, 38.9140349533924704, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 23/2, mj = 17/2 + -0.145024045724314041, 0, 0, 3.77062518883216506, 0, 5.80096182897256162, 0, 0, 0, 0, -2.17536068586471061, 0, -156.625969382259164, 0, -17.4028854869176849, 0, 0, 0, 0, 0, 0, -12.1820198408423794, 0, 243.640396816847588, 0, 487.280793633695176, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.17536068586471061, 0, 243.640396816847588, 0, -1218.20198408423794, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 3.77062518883216506, 0, -156.625969382259164, 0, 487.280793633695176, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.145024045724314041, 0, 5.80096182897256162, 0, -17.4028854869176849, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 0, 3.04550496021059485, 0, 0, 0, 0, -106.59267360737082, 0, -20.3033664014039657, 0, 0, 0, 0, 0, 0, 274.095446418953537, 0, 730.921190450542765, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 127.911208328844984, 0, -2558.22416657689968, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -228.412872015794614, 0, 1705.48277771793312, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 27.4095446418953537, 0, -182.730297612635691, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 23/2, mj = 19/2 + 0, 0, -1.15109267733298502, 0, 0, 0, 0, 40.2882437066544757, 0, 7.67395118221990013, 0, 0, 0, 0, 0, 0, -103.598340959968652, 0, -276.262242559916405, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -48.3458924479853708, 0, 966.917848959707416, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 86.3319507999738764, 0, -644.611899306471611, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -10.3598340959968652, 0, 69.0655606399791011, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + -0.383697559110995006, 0, 0, 16.8826926008837803, 0, 8.44134630044189014, 0, 0, 0, 0, -63.310097253314176, 0, -379.860583519885056, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1772.68272309279693, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 63.310097253314176, 0, -1772.68272309279693, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -16.8826926008837803, 0, 379.860583519885056, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.383697559110995006, 0, -8.44134630044189014, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 23/2, mj = 21/2 + 0.115689166958762041, 0, 0, -5.09032334618552982, 0, -2.54516167309276491, 0, 0, 0, 0, 19.0887125481957368, 0, 114.532275289174421, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -534.483951349480631, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -19.0887125481957368, 0, 534.483951349480631, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 5.09032334618552982, 0, -114.532275289174421, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.115689166958762041, 0, 2.54516167309276491, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 0, -2.66085084005152695, 0, 0, 0, 0, 146.346796202833982, 0, 0, 0, 0, 0, 0, 0, 0, -878.080777217003893, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1229.31308810380545, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -439.040388608501947, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 29.2693592405667964, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 23/2, mj = 23/2 + 0, 0, 0.554825753806619302, 0, 0, 0, 0, -30.5154164593640616, 0, 0, 0, 0, 0, 0, 0, 0, 183.09249875618437, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -256.329498258658117, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 91.5462493780921848, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -6.10308329187281232, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0.554825753806619302, 0, 0, -36.6184997512368739, 0, 0, 0, 0, 0, 0, 274.638748134276554, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -512.658996517316235, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 274.638748134276554, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -36.6184997512368739, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.554825753806619302, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 25/2, mj = -25/2 + 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0.566266663742191171, 0, 0, -37.3735998069846173, 0, 0, 0, 0, 0, 0, 280.30199855238463, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -523.230397297784642, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 280.30199855238463, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -37.3735998069846173, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.566266663742191171, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 25/2, mj = -23/2 + 0.113253332748438234, 0, 0, -7.47471996139692346, 0, 0, 0, 0, 0, 0, 56.0603997104769259, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -104.646079459556928, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 56.0603997104769259, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -7.47471996139692346, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.113253332748438234, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 0, 2.71807998596251762, 0, 0, 0, 0, -149.494399227938469, 0, 0, 0, 0, 0, 0, 0, 0, 896.966395367630815, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1255.75295351468314, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 448.483197683815407, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -29.8988798455876938, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 25/2, mj = -21/2 + 0, 0, 0.784642105787196884, 0, 0, 0, 0, -43.1553158182958286, 0, 0, 0, 0, 0, 0, 0, 0, 258.931894909774972, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -362.50465287368496, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 129.465947454887486, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -8.63106316365916572, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + -0.392321052893598442, 0, 0, 17.2621263273183314, 0, 8.63106316365916572, 0, 0, 0, 0, -64.7329737274437429, 0, -388.397842364662457, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1812.5232643684248, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 64.7329737274437429, 0, -1812.5232643684248, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -17.2621263273183314, 0, 388.397842364662457, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.392321052893598442, 0, -8.63106316365916572, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 25/2, mj = -19/2 + -0.141689713908309089, 0, 0, 6.23434741196559994, 0, 3.11717370598279997, 0, 0, 0, 0, -23.3788027948709998, 0, -140.272816769225999, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 654.606478256387993, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 23.3788027948709998, 0, -654.606478256387993, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -6.23434741196559994, 0, 140.272816769225999, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.141689713908309089, 0, -3.11717370598279997, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 0, -3.11717370598279997, 0, 0, 0, 0, 109.101079709397999, 0, 20.7811580398853331, 0, 0, 0, 0, 0, 0, -280.545633538451997, 0, -748.121689435871992, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -130.921295651277599, 0, 2618.42591302555197, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 233.788027948709998, 0, -1745.61727535036798, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -28.0545633538451997, 0, 187.030422358967998, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 25/2, mj = -17/2 + 0, 0, -1.32916733424081186, 0, 0, 0, 0, 46.5208566984284153, 0, 8.86111556160541243, 0, 0, 0, 0, 0, 0, -119.625060081673068, 0, -319.000160217794847, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -55.8250280381140983, 0, 1116.50056076228197, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 99.6875500680608898, 0, -744.333707174854644, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -11.9625060081673068, 0, 79.7500400544487119, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0.332291833560202966, 0, 0, -8.63958767256527712, 0, -13.2916733424081186, 0, 0, 0, 0, 4.98437750340304449, 0, 358.875180245019203, 0, 39.8750200272243559, 0, 0, 0, 0, 0, 0, 27.9125140190570492, 0, -558.250280381140983, 0, -1116.50056076228197, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 4.98437750340304449, 0, -558.250280381140983, 0, 2791.25140190570492, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -8.63958767256527712, 0, 358.875180245019203, 0, -1116.50056076228197, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.332291833560202966, 0, -13.2916733424081186, 0, 39.8750200272243559, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 25/2, mj = -15/2 + 0.16214181230580196, 0, 0, -4.21568711995085096, 0, -6.48567249223207841, 0, 0, 0, 0, 2.4321271845870294, 0, 175.113157290266117, 0, 19.4570174766962352, 0, 0, 0, 0, 0, 0, 13.6199122336873647, 0, -272.398244673747293, 0, -544.796489347494586, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.4321271845870294, 0, -272.398244673747293, 0, 1361.99122336873647, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -4.21568711995085096, 0, 175.113157290266117, 0, -544.796489347494586, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.16214181230580196, 0, -6.48567249223207841, 0, 19.4570174766962352, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 0, 3.2428362461160392, 0, 0, 0, 0, -61.6138886762047449, 0, -38.9140349533924704, 0, 0, 0, 0, 0, 0, -19.4570174766962352, 0, 778.280699067849409, 0, 62.2624559254279527, 0, 0, 0, 0, 0, 0, 0, 0, 136.199122336873647, 0, -544.796489347494586, 0, -1307.51157443398701, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 68.0995611684368233, 0, -1089.59297869498917, 0, 2179.18595738997834, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -22.6998537228122744, 0, 272.398244673747293, 0, -435.837191477995669, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 25/2, mj = -13/2 + 0, 0, 1.77617456229312929, 0, 0, 0, 0, -33.7473166835694566, 0, -21.3140947475175515, 0, 0, 0, 0, 0, 0, -10.6570473737587758, 0, 426.281894950351031, 0, 34.1025515960280824, 0, 0, 0, 0, 0, 0, 0, 0, 74.5993316163114303, 0, -298.397326465245721, 0, -716.153583516589731, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 37.2996658081557152, 0, -596.794652930491443, 0, 1193.58930586098289, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -12.4332219360519051, 0, 149.198663232622861, 0, -238.717861172196577, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + -0.296029093715521549, 0, 0, 3.55234912458625859, 0, 15.9855710606381636, 0, 0, 0, 0, 7.99278553031908182, 0, -207.812423788296127, 0, -85.2563789900702061, 0, 0, 0, 0, 0, 0, 0, 0, -223.797994848934291, 0, 1193.58930586098289, 0, 79.5726203907321924, 0, 0, 0, 0, 0, 0, 0, 0, -7.99278553031908182, 0, 223.797994848934291, 0, 0, 0, -1193.58930586098289, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -3.55234912458625859, 0, 207.812423788296127, 0, -1193.58930586098289, 0, 1193.58930586098289, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.296029093715521549, 0, -15.9855710606381636, 0, 85.2563789900702061, 0, -79.5726203907321924, 0, 0, 0, 0, 0, 0, + // j = 25/2, mj = -11/2 + -0.179682844900943126, 0, 0, 2.15619413881131751, 0, 9.7028736246509288, 0, 0, 0, 0, 4.8514368123254644, 0, -126.137357120462074, 0, -51.7486593314716203, 0, 0, 0, 0, 0, 0, 0, 0, -135.840230745113003, 0, 724.481230640602684, 0, 48.2987487093735122, 0, 0, 0, 0, 0, 0, 0, 0, -4.8514368123254644, 0, 135.840230745113003, 0, 0, 0, -724.481230640602684, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.15619413881131751, 0, 126.137357120462074, 0, -724.481230640602684, 0, 724.481230640602684, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.179682844900943126, 0, -9.7028736246509288, 0, 51.7486593314716203, 0, -48.2987487093735122, 0, 0, 0, 0, 0, 0, + 0, 0, -3.23429120821697627, 0, 0, 0, 0, 22.6400384575188339, 0, 51.7486593314716203, 0, 0, 0, 0, 0, 0, 71.1544065807734779, 0, -413.989274651772962, 0, -144.896246128120537, 0, 0, 0, 0, 0, 0, 0, 0, 45.2800769150376677, 0, -724.481230640602684, 0, 1304.06621515308483, 0, 82.7978549303545924, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -16.1714560410848813, 0, 0, 0, 724.481230640602684, 0, -827.978549303545924, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -16.1714560410848813, 0, 258.743296657358101, 0, -724.481230640602684, 0, 413.989274651772962, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 25/2, mj = -9/2 + 0, 0, -2.15619413881131751, 0, 0, 0, 0, 15.0933589716792226, 0, 34.4991062209810802, 0, 0, 0, 0, 0, 0, 47.4362710538489852, 0, -275.992849767848641, 0, -96.5974974187470245, 0, 0, 0, 0, 0, 0, 0, 0, 30.1867179433584452, 0, -482.987487093735122, 0, 869.37747676872322, 0, 55.1985699535697283, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -10.7809706940565876, 0, 0, 0, 482.987487093735122, 0, -551.985699535697283, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -10.7809706940565876, 0, 172.495531104905401, 0, -482.987487093735122, 0, 275.992849767848641, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0.269524267351414689, 0, 0, -0.539048534702829378, 0, -17.2495531104905401, 0, 0, 0, 0, -4.58191254497404971, 0, 51.7486593314716203, 0, 120.746871773433781, 0, 0, 0, 0, 0, 0, -7.54667948583961129, 0, 241.493743546867561, 0, -482.987487093735122, 0, -193.194994837494049, 0, 0, 0, 0, 0, 0, 0, 0, -4.58191254497404971, 0, 241.493743546867561, 0, -1207.46871773433781, 0, 965.974974187470245, 0, 68.9982124419621604, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.539048534702829378, 0, 51.7486593314716203, 0, -482.987487093735122, 0, 965.974974187470245, 0, -413.989274651772962, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.269524267351414689, 0, -17.2495531104905401, 0, 120.746871773433781, 0, -193.194994837494049, 0, 68.9982124419621604, 0, 0, 0, 0, + // j = 25/2, mj = -7/2 + 0.196107709933605223, 0, 0, -0.392215419867210446, 0, -12.5508934357507343, 0, 0, 0, 0, -3.33383106887128879, 0, 37.6526803072522028, 0, 87.8562540502551398, 0, 0, 0, 0, 0, 0, -5.49101587814094624, 0, 175.71250810051028, 0, -351.425016201020559, 0, -140.570006480408224, 0, 0, 0, 0, 0, 0, 0, 0, -3.33383106887128879, 0, 175.71250810051028, 0, -878.562540502551398, 0, 702.850032402041119, 0, 50.203573743002937, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.392215419867210446, 0, 37.6526803072522028, 0, -351.425016201020559, 0, 702.850032402041119, 0, -301.221442458017622, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.196107709933605223, 0, -12.5508934357507343, 0, 87.8562540502551398, 0, -140.570006480408224, 0, 50.203573743002937, 0, 0, 0, 0, + 0, 0, 3.13772335893768356, 0, 0, 0, 0, 3.13772335893768356, 0, -58.5708360335034265, 0, 0, 0, 0, 0, 0, -18.8263401536261014, 0, 0, 0, 210.855009720612336, 0, 0, 0, 0, 0, 0, 0, 0, -43.9281270251275699, 0, 351.425016201020559, 0, -210.855009720612336, 0, -200.814294972011748, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -34.5149569483145192, 0, 468.566688268027412, 0, -1054.27504860306168, 0, 401.628589944023496, 0, 44.6253988826692774, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -9.41317007681305069, 0, 175.71250810051028, 0, -632.565029161837007, 0, 602.442884916035244, 0, -133.876196648007832, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 25/2, mj = -5/2 + 0, 0, 2.48058812043928146, 0, 0, 0, 0, 2.48058812043928146, 0, -46.3043115815332539, 0, 0, 0, 0, 0, 0, -14.8835287226356887, 0, 0, 0, 166.695521693519714, 0, 0, 0, 0, 0, 0, 0, 0, -34.7282336861499404, 0, 277.825869489199523, 0, -166.695521693519714, 0, -158.757639708114013, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -27.286469324832096, 0, 370.434492652266031, 0, -833.47760846759857, 0, 317.515279416228027, 0, 35.279475490692003, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -7.44176436131784437, 0, 138.912934744599762, 0, -500.086565080559142, 0, 476.27291912434204, 0, -105.838426472076009, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + -0.248058812043928146, 0, 0, -0.992235248175712583, 0, 17.3641168430749702, 0, 0, 0, 0, -1.24029406021964073, 0, 52.0923505292249106, 0, -138.912934744599762, 0, 0, 0, 0, 0, 0, 0, 0, 34.7282336861499404, 0, -277.825869489199523, 0, 277.825869489199523, 0, 0, 0, 0, 0, 0, 0, 0, 1.24029406021964073, 0, -34.7282336861499404, 0, 0, 0, 277.825869489199523, 0, -158.757639708114013, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.992235248175712583, 0, -52.0923505292249106, 0, 277.825869489199523, 0, -277.825869489199523, 0, 0, 0, 21.1676852944152018, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.248058812043928146, 0, -17.3641168430749702, 0, 138.912934744599762, 0, -277.825869489199523, 0, 158.757639708114013, 0, -21.1676852944152018, 0, 0, + // j = 25/2, mj = -3/2 + -0.212424875592775713, 0, 0, -0.849699502371102853, 0, 14.8697412914942999, 0, 0, 0, 0, -1.06212437796387857, 0, 44.6092238744828998, 0, -118.957930331954399, 0, 0, 0, 0, 0, 0, 0, 0, 29.7394825829885999, 0, -237.915860663908799, 0, 237.915860663908799, 0, 0, 0, 0, 0, 0, 0, 0, 1.06212437796387857, 0, -29.7394825829885999, 0, 0, 0, 237.915860663908799, 0, -135.951920379376457, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.849699502371102853, 0, -44.6092238744828998, 0, 237.915860663908799, 0, -237.915860663908799, 0, 0, 0, 18.1269227172501942, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.212424875592775713, 0, -14.8697412914942999, 0, 118.957930331954399, 0, -237.915860663908799, 0, 135.951920379376457, 0, -18.1269227172501942, 0, 0, + 0, 0, -2.97394825829885999, 0, 0, 0, 0, -14.8697412914942999, 0, 59.4789651659771997, 0, 0, 0, 0, 0, 0, -29.7394825829885999, 0, 237.915860663908799, 0, -237.915860663908799, 0, 0, 0, 0, 0, 0, 0, 0, -29.7394825829885999, 0, 356.873790995863198, 0, -713.747581991726397, 0, 271.903840758752913, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -14.8697412914942999, 0, 237.915860663908799, 0, -713.747581991726397, 0, 543.807681517505826, 0, -90.634613586250971, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.97394825829885999, 0, 59.4789651659771997, 0, -237.915860663908799, 0, 271.903840758752913, 0, -90.634613586250971, 0, 6.59160826081825244, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 25/2, mj = -1/2 + 0, 0, -2.7533410732166562, 0, 0, 0, 0, -13.766705366083281, 0, 55.066821464333124, 0, 0, 0, 0, 0, 0, -27.533410732166562, 0, 220.267285857332496, 0, -220.267285857332496, 0, 0, 0, 0, 0, 0, 0, 0, -27.533410732166562, 0, 330.400928785998744, 0, -660.801857571997488, 0, 251.734040979808567, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -13.766705366083281, 0, 220.267285857332496, 0, -660.801857571997488, 0, 503.468081959617133, 0, -83.9113469932695222, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.7533410732166562, 0, 55.066821464333124, 0, -220.267285857332496, 0, 251.734040979808567, 0, -83.9113469932695222, 0, 6.10264341769232889, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0.22944508943472135, 0, 0, 1.3766705366083281, 0, -16.5200464392999372, 0, 0, 0, 0, 3.44167634152082025, 0, -82.6002321964996859, 0, 137.66705366083281, 0, 0, 0, 0, 0, 0, 4.588901788694427, 0, -165.200464392999372, 0, 550.66821464333124, 0, -293.689714476443328, 0, 0, 0, 0, 0, 0, 0, 0, 3.44167634152082025, 0, -165.200464392999372, 0, 826.002321964996859, 0, -881.069143429329983, 0, 188.800530734856425, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.3766705366083281, 0, -82.6002321964996859, 0, 550.66821464333124, 0, -881.069143429329983, 0, 377.60106146971285, 0, -33.5645387973078089, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.22944508943472135, 0, -16.5200464392999372, 0, 137.66705366083281, 0, -293.689714476443328, 0, 188.800530734856425, 0, -33.5645387973078089, 0, 1.01710723628205481, + // j = 25/2, mj = 1/2 + 0.22944508943472135, 0, 0, 1.3766705366083281, 0, -16.5200464392999372, 0, 0, 0, 0, 3.44167634152082025, 0, -82.6002321964996859, 0, 137.66705366083281, 0, 0, 0, 0, 0, 0, 4.588901788694427, 0, -165.200464392999372, 0, 550.66821464333124, 0, -293.689714476443328, 0, 0, 0, 0, 0, 0, 0, 0, 3.44167634152082025, 0, -165.200464392999372, 0, 826.002321964996859, 0, -881.069143429329983, 0, 188.800530734856425, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.3766705366083281, 0, -82.6002321964996859, 0, 550.66821464333124, 0, -881.069143429329983, 0, 377.60106146971285, 0, -33.5645387973078089, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.22944508943472135, 0, -16.5200464392999372, 0, 137.66705366083281, 0, -293.689714476443328, 0, 188.800530734856425, 0, -33.5645387973078089, 0, 1.01710723628205481, + 0, 0, 2.7533410732166562, 0, 0, 0, 0, 13.766705366083281, 0, -55.066821464333124, 0, 0, 0, 0, 0, 0, 27.533410732166562, 0, -220.267285857332496, 0, 220.267285857332496, 0, 0, 0, 0, 0, 0, 0, 0, 27.533410732166562, 0, -330.400928785998744, 0, 660.801857571997488, 0, -251.734040979808567, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 13.766705366083281, 0, -220.267285857332496, 0, 660.801857571997488, 0, -503.468081959617133, 0, 83.9113469932695222, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.7533410732166562, 0, -55.066821464333124, 0, 220.267285857332496, 0, -251.734040979808567, 0, 83.9113469932695222, 0, -6.10264341769232889, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 25/2, mj = 3/2 + 0, 0, 2.97394825829885999, 0, 0, 0, 0, 14.8697412914942999, 0, -59.4789651659771997, 0, 0, 0, 0, 0, 0, 29.7394825829885999, 0, -237.915860663908799, 0, 237.915860663908799, 0, 0, 0, 0, 0, 0, 0, 0, 29.7394825829885999, 0, -356.873790995863198, 0, 713.747581991726397, 0, -271.903840758752913, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 14.8697412914942999, 0, -237.915860663908799, 0, 713.747581991726397, 0, -543.807681517505826, 0, 90.634613586250971, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.97394825829885999, 0, -59.4789651659771997, 0, 237.915860663908799, 0, -271.903840758752913, 0, 90.634613586250971, 0, -6.59160826081825244, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + -0.212424875592775713, 0, 0, -0.849699502371102853, 0, 14.8697412914942999, 0, 0, 0, 0, -1.06212437796387857, 0, 44.6092238744828998, 0, -118.957930331954399, 0, 0, 0, 0, 0, 0, 0, 0, 29.7394825829885999, 0, -237.915860663908799, 0, 237.915860663908799, 0, 0, 0, 0, 0, 0, 0, 0, 1.06212437796387857, 0, -29.7394825829885999, 0, 0, 0, 237.915860663908799, 0, -135.951920379376457, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.849699502371102853, 0, -44.6092238744828998, 0, 237.915860663908799, 0, -237.915860663908799, 0, 0, 0, 18.1269227172501942, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.212424875592775713, 0, -14.8697412914942999, 0, 118.957930331954399, 0, -237.915860663908799, 0, 135.951920379376457, 0, -18.1269227172501942, 0, 0, + // j = 25/2, mj = 5/2 + -0.248058812043928146, 0, 0, -0.992235248175712583, 0, 17.3641168430749702, 0, 0, 0, 0, -1.24029406021964073, 0, 52.0923505292249106, 0, -138.912934744599762, 0, 0, 0, 0, 0, 0, 0, 0, 34.7282336861499404, 0, -277.825869489199523, 0, 277.825869489199523, 0, 0, 0, 0, 0, 0, 0, 0, 1.24029406021964073, 0, -34.7282336861499404, 0, 0, 0, 277.825869489199523, 0, -158.757639708114013, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.992235248175712583, 0, -52.0923505292249106, 0, 277.825869489199523, 0, -277.825869489199523, 0, 0, 0, 21.1676852944152018, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.248058812043928146, 0, -17.3641168430749702, 0, 138.912934744599762, 0, -277.825869489199523, 0, 158.757639708114013, 0, -21.1676852944152018, 0, 0, + 0, 0, -2.48058812043928146, 0, 0, 0, 0, -2.48058812043928146, 0, 46.3043115815332539, 0, 0, 0, 0, 0, 0, 14.8835287226356887, 0, 0, 0, -166.695521693519714, 0, 0, 0, 0, 0, 0, 0, 0, 34.7282336861499404, 0, -277.825869489199523, 0, 166.695521693519714, 0, 158.757639708114013, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 27.286469324832096, 0, -370.434492652266031, 0, 833.47760846759857, 0, -317.515279416228027, 0, -35.279475490692003, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 7.44176436131784437, 0, -138.912934744599762, 0, 500.086565080559142, 0, -476.27291912434204, 0, 105.838426472076009, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 25/2, mj = 7/2 + 0, 0, -3.13772335893768356, 0, 0, 0, 0, -3.13772335893768356, 0, 58.5708360335034265, 0, 0, 0, 0, 0, 0, 18.8263401536261014, 0, 0, 0, -210.855009720612336, 0, 0, 0, 0, 0, 0, 0, 0, 43.9281270251275699, 0, -351.425016201020559, 0, 210.855009720612336, 0, 200.814294972011748, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 34.5149569483145192, 0, -468.566688268027412, 0, 1054.27504860306168, 0, -401.628589944023496, 0, -44.6253988826692774, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 9.41317007681305069, 0, -175.71250810051028, 0, 632.565029161837007, 0, -602.442884916035244, 0, 133.876196648007832, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0.196107709933605223, 0, 0, -0.392215419867210446, 0, -12.5508934357507343, 0, 0, 0, 0, -3.33383106887128879, 0, 37.6526803072522028, 0, 87.8562540502551398, 0, 0, 0, 0, 0, 0, -5.49101587814094624, 0, 175.71250810051028, 0, -351.425016201020559, 0, -140.570006480408224, 0, 0, 0, 0, 0, 0, 0, 0, -3.33383106887128879, 0, 175.71250810051028, 0, -878.562540502551398, 0, 702.850032402041119, 0, 50.203573743002937, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.392215419867210446, 0, 37.6526803072522028, 0, -351.425016201020559, 0, 702.850032402041119, 0, -301.221442458017622, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.196107709933605223, 0, -12.5508934357507343, 0, 87.8562540502551398, 0, -140.570006480408224, 0, 50.203573743002937, 0, 0, 0, 0, + // j = 25/2, mj = 9/2 + 0.269524267351414689, 0, 0, -0.539048534702829378, 0, -17.2495531104905401, 0, 0, 0, 0, -4.58191254497404971, 0, 51.7486593314716203, 0, 120.746871773433781, 0, 0, 0, 0, 0, 0, -7.54667948583961129, 0, 241.493743546867561, 0, -482.987487093735122, 0, -193.194994837494049, 0, 0, 0, 0, 0, 0, 0, 0, -4.58191254497404971, 0, 241.493743546867561, 0, -1207.46871773433781, 0, 965.974974187470245, 0, 68.9982124419621604, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.539048534702829378, 0, 51.7486593314716203, 0, -482.987487093735122, 0, 965.974974187470245, 0, -413.989274651772962, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.269524267351414689, 0, -17.2495531104905401, 0, 120.746871773433781, 0, -193.194994837494049, 0, 68.9982124419621604, 0, 0, 0, 0, + 0, 0, 2.15619413881131751, 0, 0, 0, 0, -15.0933589716792226, 0, -34.4991062209810802, 0, 0, 0, 0, 0, 0, -47.4362710538489852, 0, 275.992849767848641, 0, 96.5974974187470245, 0, 0, 0, 0, 0, 0, 0, 0, -30.1867179433584452, 0, 482.987487093735122, 0, -869.37747676872322, 0, -55.1985699535697283, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 10.7809706940565876, 0, 0, 0, -482.987487093735122, 0, 551.985699535697283, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 10.7809706940565876, 0, -172.495531104905401, 0, 482.987487093735122, 0, -275.992849767848641, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 25/2, mj = 11/2 + 0, 0, 3.23429120821697627, 0, 0, 0, 0, -22.6400384575188339, 0, -51.7486593314716203, 0, 0, 0, 0, 0, 0, -71.1544065807734779, 0, 413.989274651772962, 0, 144.896246128120537, 0, 0, 0, 0, 0, 0, 0, 0, -45.2800769150376677, 0, 724.481230640602684, 0, -1304.06621515308483, 0, -82.7978549303545924, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 16.1714560410848813, 0, 0, 0, -724.481230640602684, 0, 827.978549303545924, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 16.1714560410848813, 0, -258.743296657358101, 0, 724.481230640602684, 0, -413.989274651772962, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + -0.179682844900943126, 0, 0, 2.15619413881131751, 0, 9.7028736246509288, 0, 0, 0, 0, 4.8514368123254644, 0, -126.137357120462074, 0, -51.7486593314716203, 0, 0, 0, 0, 0, 0, 0, 0, -135.840230745113003, 0, 724.481230640602684, 0, 48.2987487093735122, 0, 0, 0, 0, 0, 0, 0, 0, -4.8514368123254644, 0, 135.840230745113003, 0, 0, 0, -724.481230640602684, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.15619413881131751, 0, 126.137357120462074, 0, -724.481230640602684, 0, 724.481230640602684, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.179682844900943126, 0, -9.7028736246509288, 0, 51.7486593314716203, 0, -48.2987487093735122, 0, 0, 0, 0, 0, 0, + // j = 25/2, mj = 13/2 + -0.296029093715521549, 0, 0, 3.55234912458625859, 0, 15.9855710606381636, 0, 0, 0, 0, 7.99278553031908182, 0, -207.812423788296127, 0, -85.2563789900702061, 0, 0, 0, 0, 0, 0, 0, 0, -223.797994848934291, 0, 1193.58930586098289, 0, 79.5726203907321924, 0, 0, 0, 0, 0, 0, 0, 0, -7.99278553031908182, 0, 223.797994848934291, 0, 0, 0, -1193.58930586098289, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -3.55234912458625859, 0, 207.812423788296127, 0, -1193.58930586098289, 0, 1193.58930586098289, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.296029093715521549, 0, -15.9855710606381636, 0, 85.2563789900702061, 0, -79.5726203907321924, 0, 0, 0, 0, 0, 0, + 0, 0, -1.77617456229312929, 0, 0, 0, 0, 33.7473166835694566, 0, 21.3140947475175515, 0, 0, 0, 0, 0, 0, 10.6570473737587758, 0, -426.281894950351031, 0, -34.1025515960280824, 0, 0, 0, 0, 0, 0, 0, 0, -74.5993316163114303, 0, 298.397326465245721, 0, 716.153583516589731, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -37.2996658081557152, 0, 596.794652930491443, 0, -1193.58930586098289, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 12.4332219360519051, 0, -149.198663232622861, 0, 238.717861172196577, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 25/2, mj = 15/2 + 0, 0, -3.2428362461160392, 0, 0, 0, 0, 61.6138886762047449, 0, 38.9140349533924704, 0, 0, 0, 0, 0, 0, 19.4570174766962352, 0, -778.280699067849409, 0, -62.2624559254279527, 0, 0, 0, 0, 0, 0, 0, 0, -136.199122336873647, 0, 544.796489347494586, 0, 1307.51157443398701, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -68.0995611684368233, 0, 1089.59297869498917, 0, -2179.18595738997834, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 22.6998537228122744, 0, -272.398244673747293, 0, 435.837191477995669, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0.16214181230580196, 0, 0, -4.21568711995085096, 0, -6.48567249223207841, 0, 0, 0, 0, 2.4321271845870294, 0, 175.113157290266117, 0, 19.4570174766962352, 0, 0, 0, 0, 0, 0, 13.6199122336873647, 0, -272.398244673747293, 0, -544.796489347494586, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.4321271845870294, 0, -272.398244673747293, 0, 1361.99122336873647, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -4.21568711995085096, 0, 175.113157290266117, 0, -544.796489347494586, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.16214181230580196, 0, -6.48567249223207841, 0, 19.4570174766962352, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 25/2, mj = 17/2 + 0.332291833560202966, 0, 0, -8.63958767256527712, 0, -13.2916733424081186, 0, 0, 0, 0, 4.98437750340304449, 0, 358.875180245019203, 0, 39.8750200272243559, 0, 0, 0, 0, 0, 0, 27.9125140190570492, 0, -558.250280381140983, 0, -1116.50056076228197, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 4.98437750340304449, 0, -558.250280381140983, 0, 2791.25140190570492, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -8.63958767256527712, 0, 358.875180245019203, 0, -1116.50056076228197, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.332291833560202966, 0, -13.2916733424081186, 0, 39.8750200272243559, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 0, 1.32916733424081186, 0, 0, 0, 0, -46.5208566984284153, 0, -8.86111556160541243, 0, 0, 0, 0, 0, 0, 119.625060081673068, 0, 319.000160217794847, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 55.8250280381140983, 0, -1116.50056076228197, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -99.6875500680608898, 0, 744.333707174854644, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 11.9625060081673068, 0, -79.7500400544487119, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 25/2, mj = 19/2 + 0, 0, 3.11717370598279997, 0, 0, 0, 0, -109.101079709397999, 0, -20.7811580398853331, 0, 0, 0, 0, 0, 0, 280.545633538451997, 0, 748.121689435871992, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 130.921295651277599, 0, -2618.42591302555197, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -233.788027948709998, 0, 1745.61727535036798, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 28.0545633538451997, 0, -187.030422358967998, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + -0.141689713908309089, 0, 0, 6.23434741196559994, 0, 3.11717370598279997, 0, 0, 0, 0, -23.3788027948709998, 0, -140.272816769225999, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 654.606478256387993, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 23.3788027948709998, 0, -654.606478256387993, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -6.23434741196559994, 0, 140.272816769225999, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.141689713908309089, 0, -3.11717370598279997, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 25/2, mj = 21/2 + -0.392321052893598442, 0, 0, 17.2621263273183314, 0, 8.63106316365916572, 0, 0, 0, 0, -64.7329737274437429, 0, -388.397842364662457, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1812.5232643684248, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 64.7329737274437429, 0, -1812.5232643684248, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -17.2621263273183314, 0, 388.397842364662457, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.392321052893598442, 0, -8.63106316365916572, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 0, -0.784642105787196884, 0, 0, 0, 0, 43.1553158182958286, 0, 0, 0, 0, 0, 0, 0, 0, -258.931894909774972, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 362.50465287368496, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -129.465947454887486, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 8.63106316365916572, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 25/2, mj = 23/2 + 0, 0, -2.71807998596251762, 0, 0, 0, 0, 149.494399227938469, 0, 0, 0, 0, 0, 0, 0, 0, -896.966395367630815, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1255.75295351468314, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -448.483197683815407, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 29.8988798455876938, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0.113253332748438234, 0, 0, -7.47471996139692346, 0, 0, 0, 0, 0, 0, 56.0603997104769259, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -104.646079459556928, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 56.0603997104769259, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -7.47471996139692346, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.113253332748438234, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 25/2, mj = 25/2 + 0.566266663742191171, 0, 0, -37.3735998069846173, 0, 0, 0, 0, 0, 0, 280.30199855238463, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -523.230397297784642, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 280.30199855238463, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -37.3735998069846173, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.566266663742191171, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, +}; +/* + * Imaginary part of cartesian to spinor transformation + */ +static double g_trans_cart2jI[] = { + 0, + 0, + 0, + 0, + 0, // p1/2 + 0.577350269189625764, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + -0.577350269189625764, + 0, + 0, // p3/2 + 0, + 0, + 0, + -0.707106781186547524, + 0, + 0, + -0.408248290463863016, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + -0.408248290463863016, + 0, + 0, + -0.707106781186547524, + 0, + 0, + 0, + 0, + 0, // d3/2 + 0.690988298942670958, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + -0.345494149471335479, + 0, + 0, + 0, + 0, + 0, + 0.598413420602149016, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + -0.598413420602149016, + 0, + 0, + 0, + 0, + 0, + 0.345494149471335479, + 0, + 0, + 0.690988298942670958, + 0, + 0, + 0, + 0, + 0, // d5/2 + 0, + 0, + 0, + 0, + 0, + 0, + -0.772548404046379160, + 0, + 0, + 0, + 0, + 0, + -0.345494149471335479, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + -0.690988298942670958, + 0, + 0, + 0, + 0, + 0, + -0.488602511902919921, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + -0.488602511902919921, + 0, + 0, + 0, + 0, + 0, + -0.690988298942670958, + 0, + 0, + 0.345494149471335479, + 0, + 0, + 0, + 0, + 0, + 0.772548404046379160, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, // f5/2 + 1.158822606069568741, + 0, + 0, + 0, + 0, + -0.386274202023189580, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + -0.772548404046379160, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 1.727470747356677396, + 0, + 0, + 0, + 0, + 0, + 0, + 0.172747074735667739, + 0, + 0, + 0, + 0, + 0.172747074735667739, + 0, + -0.690988298942670958, + 0, + 0, + -0.244301255951459960, + 0, + 0, + 0, + 0, + -0.244301255951459960, + 0, + 0.977205023805839843, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0.244301255951459960, + 0, + 0, + 0, + 0, + 0.244301255951459960, + 0, + -0.977205023805839843, + 0, + 0, + -0.172747074735667739, + 0, + 0, + 0, + 0, + -0.172747074735667739, + 0, + 0.690988298942670958, + 0, + 0, + 0, + 0, + 0, + 1.727470747356677396, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + -0.772548404046379160, + 0, + 0, + 0, + 0, + 0, + 0, + -1.158822606069568741, + 0, + 0, + 0, + 0, + 0.386274202023189580, + 0, + 0, + 0, + 0, // f7/2 + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + -1.251671470898352269, + 0, + 0, + 0, + 0, + 0.417223823632784089, + 0, + 0, + 0, + 0, + -0.473087347878780009, + 0, + 0, + 0, + 0, + 0.157695782626260003, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + -1.892349391515120036, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + -1.092548430592079070, + 0, + 0, + 0, + 0, + 0, + 0, + 0.273137107648019767, + 0, + 0, + 0, + 0, + 0.273137107648019767, + 0, + -1.092548430592079070, + 0, + 0, + 0.211571093830408607, + 0, + 0, + 0, + 0, + 0.211571093830408607, + 0, + -0.846284375321634430, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0.211571093830408607, + 0, + 0, + 0, + 0, + 0.211571093830408607, + 0, + -0.846284375321634430, + 0, + 0, + 0.273137107648019767, + 0, + 0, + 0, + 0, + 0.273137107648019767, + 0, + -1.092548430592079070, + 0, + 0, + 0, + 0, + 0, + 1.092548430592079070, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 1.892349391515120036, + 0, + 0, + 0, + 0, + 0, + 0, + -0.473087347878780009, + 0, + 0, + 0, + 0, + 0.157695782626260003, + 0, + 0, + 0, + 0, + -1.251671470898352269, + 0, + 0, + 0, + 0, + 0.417223823632784089, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + 0, + // g7/2, -7/2 + 0, 1.668895294531136358, 0, 0, 0, 0, -1.668895294531136358, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 0, 0, 0, -1.251671470898352269, 0, 0, 0, 0, 0, 0, 0.417223823632784089, 0, 0, 0, + // g7/2, -5/2 + 0, 0, 0, 0, 3.311611435151460063, 0, 0, 0, 0, 0, 0, -1.103870478383820021, 0, 0, 0, + 0, 0.315391565252520006, 0, 0, 0, 0, 0.315391565252520006, 0, -1.892349391515120036, 0, 0, 0, 0, 0, 0, + // g7/2, -3/2 + 0, -0.546274215296039535, 0, 0, 0, 0, -0.546274215296039535, 0, 3.277645291776237211, 0, 0, 0, 0, 0, 0, + 0, 0, 0, 0, 0.819411322944059302, 0, 0, 0, 0, 0, 0, 0.819411322944059302, 0, -1.092548430592079070, 0, + // g7/2, -1/2 + 0, 0, 0, 0, -1.057855469152043038, 0, 0, 0, 0, 0, 0, -1.057855469152043038, 0, 1.410473958869390717, 0, + 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // g7/2, 1/2 + 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 0, 0, 0, 1.057855469152043038, 0, 0, 0, 0, 0, 0, 1.057855469152043038, 0, -1.410473958869390717, 0, + // g7/2, 3/2 + 0, 0, 0, 0, -0.819411322944059302, 0, 0, 0, 0, 0, 0, -0.819411322944059302, 0, 1.092548430592079070, 0, + 0, -0.546274215296039535, 0, 0, 0, 0, -0.546274215296039535, 0, 3.277645291776237211, 0, 0, 0, 0, 0, 0, + // g7/2, 5/2 + 0, 0.315391565252520006, 0, 0, 0, 0, 0.315391565252520006, 0, -1.892349391515120036, 0, 0, 0, 0, 0, 0, + 0, 0, 0, 0, -3.311611435151460063, 0, 0, 0, 0, 0, 0, 1.103870478383820021, 0, 0, 0, + // g7/2, 7/2 + 0, 0, 0, 0, 1.251671470898352269, 0, 0, 0, 0, 0, 0, -0.417223823632784089, 0, 0, 0, + 0, 1.668895294531136358, 0, 0, 0, 0, -1.668895294531136358, 0, 0, 0, 0, 0, 0, 0, 0, + // g9/2, -9/2 + 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, -1.770130769779930531, 0, 0, 0, 0, 1.770130769779930531, 0, 0, 0, 0, 0, 0, 0, 0, + // g9/2, -7/2 + 0, -0.590043589926643510, 0, 0, 0, 0, 0.590043589926643510, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 0, 0, 0, -3.540261539559861062, 0, 0, 0, 0, 0, 0, 1.180087179853287020, 0, 0, 0, + // g9/2, -5/2 + 0, 0, 0, 0, -1.770130769779930531, 0, 0, 0, 0, 0, 0, 0.590043589926643510, 0, 0, 0, + 0, 0.590043589926643510, 0, 0, 0, 0, 0.590043589926643510, 0, -3.540261539559861062, 0, 0, 0, 0, 0, 0, + // g9/2, -3/2 + 0, 0.386274202023189580, 0, 0, 0, 0, 0.386274202023189580, 0, -2.317645212139137482, 0, 0, 0, 0, 0, 0, + 0, 0, 0, 0, 1.158822606069568741, 0, 0, 0, 0, 0, 0, 1.158822606069568741, 0, -1.545096808092758321, 0, + // g9/2, -1/2 + 0, 0, 0, 0, 0.946174695757560018, 0, 0, 0, 0, 0, 0, 0.946174695757560018, 0, -1.261566261010080024, 0, + 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // g9/2, 1/2 + 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 0, 0, 0, 0.946174695757560018, 0, 0, 0, 0, 0, 0, 0.946174695757560018, 0, -1.261566261010080024, 0, + // g9/2, 3/2 + 0, 0, 0, 0, 1.158822606069568741, 0, 0, 0, 0, 0, 0, 1.158822606069568741, 0, -1.545096808092758321, 0, + 0, -0.386274202023189580, 0, 0, 0, 0, -0.386274202023189580, 0, 2.317645212139137482, 0, 0, 0, 0, 0, 0, + // g9/2, 5/2 + 0, -0.590043589926643510, 0, 0, 0, 0, -0.590043589926643510, 0, 3.540261539559861062, 0, 0, 0, 0, 0, 0, + 0, 0, 0, 0, -1.770130769779930531, 0, 0, 0, 0, 0, 0, 0.590043589926643510, 0, 0, 0, + // g9/2, 7/2 + 0, 0, 0, 0, -3.540261539559861062, 0, 0, 0, 0, 0, 0, 1.180087179853287020, 0, 0, 0, + 0, 0.590043589926643510, 0, 0, 0, 0, -0.590043589926643510, 0, 0, 0, 0, 0, 0, 0, 0, + // g9/2, 9/2 + 0, 1.770130769779930531, 0, 0, 0, 0, -1.770130769779930531, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // h9/2, -9/2 + 0, 2.212663462224913163, 0, 0, 0, 0, -4.425326924449826327, 0, 0, 0, 0, 0, 0, 0, 0, 0.442532692444982632, 0, 0, 0, 0, 0, + 0, 0, 0, 0, -1.770130769779930531, 0, 0, 0, 0, 0, 0, 1.770130769779930531, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // h9/2, -7/2 + 0, 0, 0, 0, 5.310392309339791593, 0, 0, 0, 0, 0, 0, -5.310392309339791593, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 0.442532692444982632, 0, 0, 0, 0, 0.295021794963321755, 0, -3.540261539559861062, 0, 0, 0, 0, 0, 0, -0.147510897481660877, 0, 1.180087179853287020, 0, 0, 0, + // h9/2, -5/2 + 0, -0.885065384889965265, 0, 0, 0, 0, -0.590043589926643510, 0, 7.080523079119722124, 0, 0, 0, 0, 0, 0, 0.295021794963321755, 0, -2.360174359706574041, 0, 0, 0, + 0, 0, 0, 0, 1.770130769779930531, 0, 0, 0, 0, 0, 0, 1.770130769779930531, 0, -3.540261539559861062, 0, 0, 0, 0, 0, 0, 0, + // h9/2, -3/2 + 0, 0, 0, 0, -2.703919414162327062, 0, 0, 0, 0, 0, 0, -2.703919414162327062, 0, 5.407838828324654124, 0, 0, 0, 0, 0, 0, 0, + 0, -0.193137101011594790, 0, 0, 0, 0, -0.386274202023189580, 0, 2.317645212139137482, 0, 0, 0, 0, 0, 0, -0.193137101011594790, 0, 2.317645212139137482, 0, -1.545096808092758321, 0, + // h9/2, -1/2 + 0, 0.236543673939390004, 0, 0, 0, 0, 0.473087347878780009, 0, -2.838524087272680054, 0, 0, 0, 0, 0, 0, 0.236543673939390004, 0, -2.838524087272680054, 0, 1.892349391515120036, 0, + 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // h9/2, 1/2 + 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, -0.236543673939390004, 0, 0, 0, 0, -0.473087347878780009, 0, 2.838524087272680054, 0, 0, 0, 0, 0, 0, -0.236543673939390004, 0, 2.838524087272680054, 0, -1.892349391515120036, 0, + // h9/2, 3/2 + 0, 0.193137101011594790, 0, 0, 0, 0, 0.386274202023189580, 0, -2.317645212139137482, 0, 0, 0, 0, 0, 0, 0.193137101011594790, 0, -2.317645212139137482, 0, 1.545096808092758321, 0, + 0, 0, 0, 0, -2.703919414162327062, 0, 0, 0, 0, 0, 0, -2.703919414162327062, 0, 5.407838828324654124, 0, 0, 0, 0, 0, 0, 0, + // h9/2, 5/2 + 0, 0, 0, 0, 1.770130769779930531, 0, 0, 0, 0, 0, 0, 1.770130769779930531, 0, -3.540261539559861062, 0, 0, 0, 0, 0, 0, 0, + 0, 0.885065384889965265, 0, 0, 0, 0, 0.590043589926643510, 0, -7.080523079119722124, 0, 0, 0, 0, 0, 0, -0.295021794963321755, 0, 2.360174359706574041, 0, 0, 0, + // h9/2, 7/2 + 0, -0.442532692444982632, 0, 0, 0, 0, -0.295021794963321755, 0, 3.540261539559861062, 0, 0, 0, 0, 0, 0, 0.147510897481660877, 0, -1.180087179853287020, 0, 0, 0, + 0, 0, 0, 0, 5.310392309339791593, 0, 0, 0, 0, 0, 0, -5.310392309339791593, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // h9/2, 9/2 + 0, 0, 0, 0, -1.770130769779930531, 0, 0, 0, 0, 0, 0, 1.770130769779930531, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, -2.212663462224913163, 0, 0, 0, 0, 4.425326924449826327, 0, 0, 0, 0, 0, 0, 0, 0, -0.442532692444982632, 0, 0, 0, 0, 0, + // h11/2, -11/2 + 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, -2.320661017204290803, 0, 0, 0, 0, 4.641322034408581606, 0, 0, 0, 0, 0, 0, 0, 0, -0.464132203440858160, 0, 0, 0, 0, 0, + // h11/2, -9/2 + 0, -0.699705623606466358, 0, 0, 0, 0, 1.399411247212932717, 0, 0, 0, 0, 0, 0, 0, 0, -0.139941124721293271, 0, 0, 0, 0, 0, + 0, 0, 0, 0, -5.597644988851730871, 0, 0, 0, 0, 0, 0, 5.597644988851730871, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // h11/2, -7/2 + 0, 0, 0, 0, -2.503342941796704538, 0, 0, 0, 0, 0, 0, 2.503342941796704538, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 0.938753603173764201, 0, 0, 0, 0, 0.625835735449176134, 0, -7.510028825390113615, 0, 0, 0, 0, 0, 0, -0.312917867724588067, 0, 2.503342941796704538, 0, 0, 0, + // h11/2, -5/2 + 0, 0.541989645495103885, 0, 0, 0, 0, 0.361326430330069256, 0, -4.335917163960831083, 0, 0, 0, 0, 0, 0, -0.180663215165034628, 0, 1.445305721320277027, 0, 0, 0, + 0, 0, 0, 0, 2.890611442640554055, 0, 0, 0, 0, 0, 0, 2.890611442640554055, 0, -5.781222885281108110, 0, 0, 0, 0, 0, 0, 0, + // h11/2, -3/2 + 0, 0, 0, 0, 2.043970952866564726, 0, 0, 0, 0, 0, 0, 2.043970952866564726, 0, -4.087941905733129453, 0, 0, 0, 0, 0, 0, 0, + 0, -0.255496369108320590, 0, 0, 0, 0, -0.510992738216641181, 0, 3.065956429299847090, 0, 0, 0, 0, 0, 0, -0.255496369108320590, 0, 3.065956429299847090, 0, -2.043970952866564726, 0, + // h11/2, -1/2 + 0, -0.215933843419584674, 0, 0, 0, 0, -0.431867686839169349, 0, 2.591206121035016094, 0, 0, 0, 0, 0, 0, -0.215933843419584674, 0, 2.591206121035016094, 0, -1.727470747356677396, 0, + 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // h11/2, 1/2 + 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, -0.215933843419584674, 0, 0, 0, 0, -0.431867686839169349, 0, 2.591206121035016094, 0, 0, 0, 0, 0, 0, -0.215933843419584674, 0, 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0.774657960861427067, 0, -10.8452114520599789, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 15/2, mj = -11/2 + 0, -2.04955231557574297, 0, 0, 0, 0, 4.78228873634340025, 0, 28.6937324180604015, 0, 0, 0, 0, 0, 0, 4.78228873634340025, 0, -95.6457747268680051, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.04955231557574297, 0, 28.6937324180604015, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 0, 0, 0, 5.12388078893935741, 0, 0, 0, 0, 0, 0, -5.12388078893935741, 0, -20.4955231557574297, 0, 0, 0, 0, 0, 0, 0, 0, -9.22298542009084335, 0, 40.9910463115148593, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.02477615778787148, 0, -4.09910463115148593, 0, 0, 0, 0, 0, + // j = 15/2, mj = -9/2 + 0, 0, 0, 0, -10.6662084236527642, 0, 0, 0, 0, 0, 0, 10.6662084236527642, 0, 42.6648336946110567, 0, 0, 0, 0, 0, 0, 0, 0, 19.1991751625749755, 0, -85.3296673892221134, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.13324168473055283, 0, 8.53296673892221134, 0, 0, 0, 0, 0, + 0, -0.656382056840170103, 0, 0, 0, 0, -0.656382056840170103, 0, 15.7531693641640825, 0, 0, 0, 0, 0, 0, 0.656382056840170103, 0, 0, 0, -26.2552822736068041, 0, 0, 0, 0, 0, 0, 0, 0, 0.656382056840170103, 0, -15.7531693641640825, 0, 26.2552822736068041, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 15/2, mj = -7/2 + 0, 1.13688707162373734, 0, 0, 0, 0, 1.13688707162373734, 0, -27.2852897189696963, 0, 0, 0, 0, 0, 0, -1.13688707162373734, 0, 0, 0, 45.4754828649494938, 0, 0, 0, 0, 0, 0, 0, 0, -1.13688707162373734, 0, 27.2852897189696963, 0, -45.4754828649494938, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 0, 0, 0, -4.26332651858901504, 0, 0, 0, 0, 0, 0, -7.1055441976483584, 0, 28.4221767905934336, 0, 0, 0, 0, 0, 0, 0, 0, -1.42110883952967168, 0, 18.9481178603956224, 0, -22.7377414324747469, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.42110883952967168, 0, -9.47405893019781121, 0, 7.57924714415824896, 0, 0, 0, + // j = 15/2, mj = -5/2 + 0, 0, 0, 0, 6.32353513543093462, 0, 0, 0, 0, 0, 0, 10.5392252257182244, 0, -42.1569009028728975, 0, 0, 0, 0, 0, 0, 0, 0, 2.10784504514364487, 0, -28.104600601915265, 0, 33.725520722298318, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.10784504514364487, 0, 14.0523003009576325, 0, -11.241840240766106, 0, 0, 0, + 0, 0.383244553662480886, 0, 0, 0, 0, 1.14973366098744266, 0, -11.4973366098744266, 0, 0, 0, 0, 0, 0, 1.14973366098744266, 0, -22.9946732197488532, 0, 30.6595642929984709, 0, 0, 0, 0, 0, 0, 0, 0, 0.383244553662480886, 0, -11.4973366098744266, 0, 30.6595642929984709, 0, -12.2638257171993884, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 15/2, mj = -3/2 + 0, -0.49476659128649439, 0, 0, 0, 0, -1.48429977385948317, 0, 14.8429977385948317, 0, 0, 0, 0, 0, 0, -1.48429977385948317, 0, 29.6859954771896634, 0, -39.5813273029195512, 0, 0, 0, 0, 0, 0, 0, 0, -0.49476659128649439, 0, 14.8429977385948317, 0, -39.5813273029195512, 0, 15.8325309211678205, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 0, 0, 0, 1.73168306950273036, 0, 0, 0, 0, 0, 0, 5.19504920850819109, 0, -13.8534645560218429, 0, 0, 0, 0, 0, 0, 0, 0, 5.19504920850819109, 0, -27.7069291120436858, 0, 16.6241574672262115, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.73168306950273036, 0, -13.8534645560218429, 0, 16.6241574672262115, 0, -3.16650618423356409, 0, + // j = 15/2, mj = -1/2 + 0, 0, 0, 0, -1.96354403635080146, 0, 0, 0, 0, 0, 0, -5.89063210905240439, 0, 15.7083522908064117, 0, 0, 0, 0, 0, 0, 0, 0, -5.89063210905240439, 0, 31.4167045816128234, 0, -18.850022748967694, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1.96354403635080146, 0, 15.7083522908064117, 0, -18.850022748967694, 0, 3.5904805236128941, 0, + 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 15/2, mj = 1/2 + 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 0, 0, 0, 1.96354403635080146, 0, 0, 0, 0, 0, 0, 5.89063210905240439, 0, -15.7083522908064117, 0, 0, 0, 0, 0, 0, 0, 0, 5.89063210905240439, 0, -31.4167045816128234, 0, 18.850022748967694, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.96354403635080146, 0, -15.7083522908064117, 0, 18.850022748967694, 0, -3.5904805236128941, 0, + // j = 15/2, mj = 3/2 + 0, 0, 0, 0, -1.73168306950273036, 0, 0, 0, 0, 0, 0, -5.19504920850819109, 0, 13.8534645560218429, 0, 0, 0, 0, 0, 0, 0, 0, -5.19504920850819109, 0, 27.7069291120436858, 0, -16.6241574672262115, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1.73168306950273036, 0, 13.8534645560218429, 0, -16.6241574672262115, 0, 3.16650618423356409, 0, + 0, -0.49476659128649439, 0, 0, 0, 0, -1.48429977385948317, 0, 14.8429977385948317, 0, 0, 0, 0, 0, 0, -1.48429977385948317, 0, 29.6859954771896634, 0, -39.5813273029195512, 0, 0, 0, 0, 0, 0, 0, 0, -0.49476659128649439, 0, 14.8429977385948317, 0, -39.5813273029195512, 0, 15.8325309211678205, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 15/2, mj = 5/2 + 0, 0.383244553662480886, 0, 0, 0, 0, 1.14973366098744266, 0, -11.4973366098744266, 0, 0, 0, 0, 0, 0, 1.14973366098744266, 0, -22.9946732197488532, 0, 30.6595642929984709, 0, 0, 0, 0, 0, 0, 0, 0, 0.383244553662480886, 0, -11.4973366098744266, 0, 30.6595642929984709, 0, -12.2638257171993884, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 0, 0, 0, -6.32353513543093462, 0, 0, 0, 0, 0, 0, -10.5392252257182244, 0, 42.1569009028728975, 0, 0, 0, 0, 0, 0, 0, 0, -2.10784504514364487, 0, 28.104600601915265, 0, -33.725520722298318, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.10784504514364487, 0, -14.0523003009576325, 0, 11.241840240766106, 0, 0, 0, + // j = 15/2, mj = 7/2 + 0, 0, 0, 0, 4.26332651858901504, 0, 0, 0, 0, 0, 0, 7.1055441976483584, 0, -28.4221767905934336, 0, 0, 0, 0, 0, 0, 0, 0, 1.42110883952967168, 0, -18.9481178603956224, 0, 22.7377414324747469, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1.42110883952967168, 0, 9.47405893019781121, 0, -7.57924714415824896, 0, 0, 0, + 0, 1.13688707162373734, 0, 0, 0, 0, 1.13688707162373734, 0, -27.2852897189696963, 0, 0, 0, 0, 0, 0, -1.13688707162373734, 0, 0, 0, 45.4754828649494938, 0, 0, 0, 0, 0, 0, 0, 0, -1.13688707162373734, 0, 27.2852897189696963, 0, -45.4754828649494938, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 15/2, mj = 9/2 + 0, -0.656382056840170103, 0, 0, 0, 0, -0.656382056840170103, 0, 15.7531693641640825, 0, 0, 0, 0, 0, 0, 0.656382056840170103, 0, 0, 0, -26.2552822736068041, 0, 0, 0, 0, 0, 0, 0, 0, 0.656382056840170103, 0, -15.7531693641640825, 0, 26.2552822736068041, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 0, 0, 0, 10.6662084236527642, 0, 0, 0, 0, 0, 0, -10.6662084236527642, 0, -42.6648336946110567, 0, 0, 0, 0, 0, 0, 0, 0, -19.1991751625749755, 0, 85.3296673892221134, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.13324168473055283, 0, -8.53296673892221134, 0, 0, 0, 0, 0, + // j = 15/2, mj = 11/2 + 0, 0, 0, 0, -5.12388078893935741, 0, 0, 0, 0, 0, 0, 5.12388078893935741, 0, 20.4955231557574297, 0, 0, 0, 0, 0, 0, 0, 0, 9.22298542009084335, 0, -40.9910463115148593, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1.02477615778787148, 0, 4.09910463115148593, 0, 0, 0, 0, 0, + 0, -2.04955231557574297, 0, 0, 0, 0, 4.78228873634340025, 0, 28.6937324180604015, 0, 0, 0, 0, 0, 0, 4.78228873634340025, 0, -95.6457747268680051, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.04955231557574297, 0, 28.6937324180604015, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 15/2, mj = 13/2 + 0, 0.774657960861427067, 0, 0, 0, 0, -1.80753524200999649, 0, -10.8452114520599789, 0, 0, 0, 0, 0, 0, -1.80753524200999649, 0, 36.1507048401999298, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.774657960861427067, 0, -10.8452114520599789, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 0, 0, 0, -13.5565143150749737, 0, 0, 0, 0, 0, 0, 67.7825715753748683, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -40.669542945224921, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.93664490215356767, 0, 0, 0, 0, 0, 0, 0, + // j = 15/2, mj = 15/2 + 0, 0, 0, 0, 3.50027694499385465, 0, 0, 0, 0, 0, 0, -17.5013847249692732, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 10.5008308349815639, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.500039563570550664, 0, 0, 0, 0, 0, 0, 0, + 0, 4.00031650856440531, 0, 0, 0, 0, -28.0022155599508372, 0, 0, 0, 0, 0, 0, 0, 0, 28.0022155599508372, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -4.00031650856440531, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 17/2, mj = -17/2 + 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, -4.12343187517827448, 0, 0, 0, 0, 28.8640231262479213, 0, 0, 0, 0, 0, 0, 0, 0, -28.8640231262479213, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 4.12343187517827448, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 17/2, mj = -15/2 + 0, -1.00007912714110133, 0, 0, 0, 0, 7.0005538899877093, 0, 0, 0, 0, 0, 0, 0, 0, -7.0005538899877093, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.00007912714110133, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 0, 0, 0, -14.0011077799754186, 0, 0, 0, 0, 0, 0, 70.005538899877093, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -42.0033233399262558, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.00015825428220266, 0, 0, 0, 0, 0, 0, 0, + // j = 17/2, mj = -13/2 + 0, 0, 0, 0, -4.95013912767217325, 0, 0, 0, 0, 0, 0, 24.7506956383608662, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -14.8504173830165197, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.707162732524596178, 0, 0, 0, 0, 0, 0, 0, + 0, 2.12148819757378853, 0, 0, 0, 0, -4.95013912767217325, 0, -29.7008347660330395, 0, 0, 0, 0, 0, 0, -4.95013912767217325, 0, 99.002782553443465, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.12148819757378853, 0, -29.7008347660330395, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 17/2, mj = -11/2 + 0, 0.948758364647699116, 0, 0, 0, 0, -2.21376951751129794, 0, -13.2826171050677876, 0, 0, 0, 0, 0, 0, -2.21376951751129794, 0, 44.2753903502259587, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.948758364647699116, 0, -13.2826171050677876, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 0, 0, 0, 11.0688475875564897, 0, 0, 0, 0, 0, 0, -11.0688475875564897, 0, -44.2753903502259587, 0, 0, 0, 0, 0, 0, 0, 0, -19.9239256576016814, 0, 88.5507807004519175, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.21376951751129794, 0, -8.85507807004519175, 0, 0, 0, 0, 0, + // j = 17/2, mj = -9/2 + 0, 0, 0, 0, 5.91654790557938008, 0, 0, 0, 0, 0, 0, -5.91654790557938008, 0, -23.6661916223175203, 0, 0, 0, 0, 0, 0, 0, 0, -10.6497862300428841, 0, 47.3323832446350406, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.18330958111587602, 0, -4.73323832446350406, 0, 0, 0, 0, 0, + 0, -1.18330958111587602, 0, 0, 0, 0, -1.18330958111587602, 0, 28.3994299467810244, 0, 0, 0, 0, 0, 0, 1.18330958111587602, 0, 0, 0, -47.3323832446350406, 0, 0, 0, 0, 0, 0, 0, 0, 1.18330958111587602, 0, -28.3994299467810244, 0, 47.3323832446350406, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 17/2, mj = -7/2 + 0, -0.733857449152875582, 0, 0, 0, 0, -0.733857449152875582, 0, 17.612578779669014, 0, 0, 0, 0, 0, 0, 0.733857449152875582, 0, 0, 0, -29.3542979661150233, 0, 0, 0, 0, 0, 0, 0, 0, 0.733857449152875582, 0, -17.612578779669014, 0, 29.3542979661150233, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 0, 0, 0, -6.60471704237588023, 0, 0, 0, 0, 0, 0, -11.0078617372931337, 0, 44.0314469491725349, 0, 0, 0, 0, 0, 0, 0, 0, -2.20157234745862674, 0, 29.3542979661150233, 0, -35.2251575593380279, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.20157234745862674, 0, -14.6771489830575116, 0, 11.7417191864460093, 0, 0, 0, + // j = 17/2, mj = -5/2 + 0, 0, 0, 0, -4.67024020848234288, 0, 0, 0, 0, 0, 0, -7.7837336808039048, 0, 31.1349347232156192, 0, 0, 0, 0, 0, 0, 0, 0, -1.55674673616078096, 0, 20.7566231488104128, 0, -24.9079477785724953, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.55674673616078096, 0, -10.3783115744052064, 0, 8.30264925952416512, 0, 0, 0, + 0, 0.51891557872026032, 0, 0, 0, 0, 1.55674673616078096, 0, -15.5674673616078096, 0, 0, 0, 0, 0, 0, 1.55674673616078096, 0, -31.1349347232156192, 0, 41.5132462976208256, 0, 0, 0, 0, 0, 0, 0, 0, 0.51891557872026032, 0, -15.5674673616078096, 0, 41.5132462976208256, 0, -16.6052985190483302, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 17/2, mj = -3/2 + 0, 0.413951429393932508, 0, 0, 0, 0, 1.24185428818179752, 0, -12.4185428818179752, 0, 0, 0, 0, 0, 0, 1.24185428818179752, 0, -24.8370857636359505, 0, 33.1161143515146006, 0, 0, 0, 0, 0, 0, 0, 0, 0.413951429393932508, 0, -12.4185428818179752, 0, 33.1161143515146006, 0, -13.2464457406058403, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 0, 0, 0, 2.06975714696966254, 0, 0, 0, 0, 0, 0, 6.20927144090898762, 0, -16.5580571757573003, 0, 0, 0, 0, 0, 0, 0, 0, 6.20927144090898762, 0, -33.1161143515146006, 0, 19.8696686109087604, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.06975714696966254, 0, -16.5580571757573003, 0, 19.8696686109087604, 0, -3.78469878303024007, 0, + // j = 17/2, mj = -1/2 + 0, 0, 0, 0, 1.85124707101607532, 0, 0, 0, 0, 0, 0, 5.55374121304822595, 0, -14.8099765681286025, 0, 0, 0, 0, 0, 0, 0, 0, 5.55374121304822595, 0, -29.6199531362572051, 0, 17.771971881754323, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.85124707101607532, 0, -14.8099765681286025, 0, 17.771971881754323, 0, -3.38513750128653772, 0, + 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 17/2, mj = 1/2 + 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 0, 0, 0, 1.85124707101607532, 0, 0, 0, 0, 0, 0, 5.55374121304822595, 0, -14.8099765681286025, 0, 0, 0, 0, 0, 0, 0, 0, 5.55374121304822595, 0, -29.6199531362572051, 0, 17.771971881754323, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.85124707101607532, 0, -14.8099765681286025, 0, 17.771971881754323, 0, -3.38513750128653772, 0, + // j = 17/2, mj = 3/2 + 0, 0, 0, 0, 2.06975714696966254, 0, 0, 0, 0, 0, 0, 6.20927144090898762, 0, -16.5580571757573003, 0, 0, 0, 0, 0, 0, 0, 0, 6.20927144090898762, 0, -33.1161143515146006, 0, 19.8696686109087604, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.06975714696966254, 0, -16.5580571757573003, 0, 19.8696686109087604, 0, -3.78469878303024007, 0, + 0, -0.413951429393932508, 0, 0, 0, 0, -1.24185428818179752, 0, 12.4185428818179752, 0, 0, 0, 0, 0, 0, -1.24185428818179752, 0, 24.8370857636359505, 0, -33.1161143515146006, 0, 0, 0, 0, 0, 0, 0, 0, -0.413951429393932508, 0, 12.4185428818179752, 0, -33.1161143515146006, 0, 13.2464457406058403, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 17/2, mj = 5/2 + 0, -0.51891557872026032, 0, 0, 0, 0, -1.55674673616078096, 0, 15.5674673616078096, 0, 0, 0, 0, 0, 0, -1.55674673616078096, 0, 31.1349347232156192, 0, -41.5132462976208256, 0, 0, 0, 0, 0, 0, 0, 0, -0.51891557872026032, 0, 15.5674673616078096, 0, -41.5132462976208256, 0, 16.6052985190483302, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 0, 0, 0, -4.67024020848234288, 0, 0, 0, 0, 0, 0, -7.7837336808039048, 0, 31.1349347232156192, 0, 0, 0, 0, 0, 0, 0, 0, -1.55674673616078096, 0, 20.7566231488104128, 0, -24.9079477785724953, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.55674673616078096, 0, -10.3783115744052064, 0, 8.30264925952416512, 0, 0, 0, + // j = 17/2, mj = 7/2 + 0, 0, 0, 0, -6.60471704237588023, 0, 0, 0, 0, 0, 0, -11.0078617372931337, 0, 44.0314469491725349, 0, 0, 0, 0, 0, 0, 0, 0, -2.20157234745862674, 0, 29.3542979661150233, 0, -35.2251575593380279, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.20157234745862674, 0, -14.6771489830575116, 0, 11.7417191864460093, 0, 0, 0, + 0, 0.733857449152875582, 0, 0, 0, 0, 0.733857449152875582, 0, -17.612578779669014, 0, 0, 0, 0, 0, 0, -0.733857449152875582, 0, 0, 0, 29.3542979661150233, 0, 0, 0, 0, 0, 0, 0, 0, -0.733857449152875582, 0, 17.612578779669014, 0, -29.3542979661150233, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 17/2, mj = 9/2 + 0, 1.18330958111587602, 0, 0, 0, 0, 1.18330958111587602, 0, -28.3994299467810244, 0, 0, 0, 0, 0, 0, -1.18330958111587602, 0, 0, 0, 47.3323832446350406, 0, 0, 0, 0, 0, 0, 0, 0, -1.18330958111587602, 0, 28.3994299467810244, 0, -47.3323832446350406, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 0, 0, 0, 5.91654790557938008, 0, 0, 0, 0, 0, 0, -5.91654790557938008, 0, -23.6661916223175203, 0, 0, 0, 0, 0, 0, 0, 0, -10.6497862300428841, 0, 47.3323832446350406, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.18330958111587602, 0, -4.73323832446350406, 0, 0, 0, 0, 0, + // j = 17/2, mj = 11/2 + 0, 0, 0, 0, 11.0688475875564897, 0, 0, 0, 0, 0, 0, -11.0688475875564897, 0, -44.2753903502259587, 0, 0, 0, 0, 0, 0, 0, 0, -19.9239256576016814, 0, 88.5507807004519175, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.21376951751129794, 0, -8.85507807004519175, 0, 0, 0, 0, 0, + 0, -0.948758364647699116, 0, 0, 0, 0, 2.21376951751129794, 0, 13.2826171050677876, 0, 0, 0, 0, 0, 0, 2.21376951751129794, 0, -44.2753903502259587, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.948758364647699116, 0, 13.2826171050677876, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 17/2, mj = 13/2 + 0, -2.12148819757378853, 0, 0, 0, 0, 4.95013912767217325, 0, 29.7008347660330395, 0, 0, 0, 0, 0, 0, 4.95013912767217325, 0, -99.002782553443465, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.12148819757378853, 0, 29.7008347660330395, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 0, 0, 0, -4.95013912767217325, 0, 0, 0, 0, 0, 0, 24.7506956383608662, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -14.8504173830165197, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.707162732524596178, 0, 0, 0, 0, 0, 0, 0, + // j = 17/2, mj = 15/2 + 0, 0, 0, 0, -14.0011077799754186, 0, 0, 0, 0, 0, 0, 70.005538899877093, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -42.0033233399262558, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.00015825428220266, 0, 0, 0, 0, 0, 0, 0, + 0, 1.00007912714110133, 0, 0, 0, 0, -7.0005538899877093, 0, 0, 0, 0, 0, 0, 0, 0, 7.0005538899877093, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1.00007912714110133, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 17/2, mj = 17/2 + 0, 4.12343187517827448, 0, 0, 0, 0, -28.8640231262479213, 0, 0, 0, 0, 0, 0, 0, 0, 28.8640231262479213, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -4.12343187517827448, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 17/2, mj = -17/2 + 0, 4.63886085957555879, 0, 0, 0, 0, -43.296034689371882, 0, 0, 0, 0, 0, 0, 0, 0, 64.944052034057823, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -18.5554434383022352, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.51542898439728431, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 0, 0, 0, -4.12343187517827448, 0, 0, 0, 0, 0, 0, 28.8640231262479213, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -28.8640231262479213, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 4.12343187517827448, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 17/2, mj = -15/2 + 0, 0, 0, 0, 17.0013451613987226, 0, 0, 0, 0, 0, 0, -119.009416129791058, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 119.009416129791058, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -17.0013451613987226, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 0.875069236248463662, 0, 0, 0, 0, -3.50027694499385465, 0, -14.0011077799754186, 0, 0, 0, 0, 0, 0, -1.75013847249692732, 0, 70.005538899877093, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.50019781785275332, 0, -42.0033233399262558, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.125009890892637666, 0, 2.00015825428220266, 0, 0, 0, 0, 0, 0, 0, + // j = 17/2, mj = -13/2 + 0, -2.47506956383608662, 0, 0, 0, 0, 9.9002782553443465, 0, 39.601113021377386, 0, 0, 0, 0, 0, 0, 4.95013912767217325, 0, -198.00556510688693, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -7.07162732524596178, 0, 118.803339064132158, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.353581366262298089, 0, -5.65730186019676943, 0, 0, 0, 0, 0, 0, 0, + 0, 0, 0, 0, 6.3644645927213656, 0, 0, 0, 0, 0, 0, -14.8504173830165197, 0, -29.7008347660330395, 0, 0, 0, 0, 0, 0, 0, 0, -14.8504173830165197, 0, 99.002782553443465, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 6.3644645927213656, 0, -29.7008347660330395, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 17/2, mj = -11/2 + 0, 0, 0, 0, -14.2313754697154867, 0, 0, 0, 0, 0, 0, 33.2065427626694691, 0, 66.4130855253389381, 0, 0, 0, 0, 0, 0, 0, 0, 33.2065427626694691, 0, -221.376951751129794, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -14.2313754697154867, 0, 66.4130855253389381, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, -0.790631970539749263, 0, 0, 0, 0, 0, 0, 22.1376951751129794, 0, 0, 0, 0, 0, 0, 2.21376951751129794, 0, -22.1376951751129794, 0, -44.2753903502259587, 0, 0, 0, 0, 0, 0, 0, 0, 1.26501115286359882, 0, -39.8478513152033629, 0, 88.5507807004519175, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.158126394107949853, 0, 4.42753903502259587, 0, -8.85507807004519175, 0, 0, 0, 0, 0, + // j = 17/2, mj = -9/2 + 0, 1.47913697639484502, 0, 0, 0, 0, 0, 0, -41.4158353390556606, 0, 0, 0, 0, 0, 0, -4.14158353390556606, 0, 41.4158353390556606, 0, 82.8316706781113211, 0, 0, 0, 0, 0, 0, 0, 0, -2.36661916223175203, 0, 74.548503610300189, 0, -165.663341356222642, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.295827395278969004, 0, -8.28316706781113211, 0, 16.5663341356222642, 0, 0, 0, 0, 0, + 0, 0, 0, 0, -5.91654790557938008, 0, 0, 0, 0, 0, 0, -5.91654790557938008, 0, 47.3323832446350406, 0, 0, 0, 0, 0, 0, 0, 0, 5.91654790557938008, 0, 0, 0, -47.3323832446350406, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 5.91654790557938008, 0, -47.3323832446350406, 0, 47.3323832446350406, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 17/2, mj = -7/2 + 0, 0, 0, 0, 9.54014683898738256, 0, 0, 0, 0, 0, 0, 9.54014683898738256, 0, -76.3211747118990605, 0, 0, 0, 0, 0, 0, 0, 0, -9.54014683898738256, 0, 0, 0, 76.3211747118990605, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -9.54014683898738256, 0, 76.3211747118990605, 0, -76.3211747118990605, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 0.550393086864656686, 0, 0, 0, 0, 1.46771489830575116, 0, -19.8141511271276407, 0, 0, 0, 0, 0, 0, 1.10078617372931337, 0, -33.0235852118794012, 0, 66.0471704237588023, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -6.60471704237588023, 0, 44.0314469491725349, 0, -35.2251575593380279, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.183464362288218895, 0, 6.60471704237588023, 0, -22.0157234745862674, 0, 11.7417191864460093, 0, 0, 0, + // j = 17/2, mj = -5/2 + 0, -0.77837336808039048, 0, 0, 0, 0, -2.07566231488104128, 0, 28.0214412508940573, 0, 0, 0, 0, 0, 0, -1.55674673616078096, 0, 46.7024020848234288, 0, -93.4048041696468576, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 9.34048041696468576, 0, -62.2698694464312384, 0, 49.8158955571449907, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.25945778936013016, 0, -9.34048041696468576, 0, 31.1349347232156192, 0, -16.6052985190483302, 0, 0, 0, + 0, 0, 0, 0, 3.63240905104182224, 0, 0, 0, 0, 0, 0, 10.8972271531254667, 0, -36.3240905104182224, 0, 0, 0, 0, 0, 0, 0, 0, 10.8972271531254667, 0, -72.6481810208364448, 0, 58.1185448166691558, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 3.63240905104182224, 0, -36.3240905104182224, 0, 58.1185448166691558, 0, -16.6052985190483302, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 17/2, mj = -3/2 + 0, 0, 0, 0, -4.55346572333325759, 0, 0, 0, 0, 0, 0, -13.6603971699997728, 0, 45.5346572333325759, 0, 0, 0, 0, 0, 0, 0, 0, -13.6603971699997728, 0, 91.0693144666651517, 0, -72.8554515733321214, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -4.55346572333325759, 0, 45.5346572333325759, 0, -72.8554515733321214, 0, 20.8158433066663204, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, -0.206975714696966254, 0, 0, 0, 0, -0.827902858787865016, 0, 8.27902858787865016, 0, 0, 0, 0, 0, 0, -1.24185428818179752, 0, 24.8370857636359505, 0, -33.1161143515146006, 0, 0, 0, 0, 0, 0, 0, 0, -0.827902858787865016, 0, 24.8370857636359505, 0, -66.2322287030292013, 0, 26.4928914812116805, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.206975714696966254, 0, 8.27902858787865016, 0, -33.1161143515146006, 0, 26.4928914812116805, 0, -3.78469878303024007, 0, + // j = 17/2, mj = -1/2 + 0, 0.231405883877009415, 0, 0, 0, 0, 0.925623535508037658, 0, -9.25623535508037658, 0, 0, 0, 0, 0, 0, 1.38843530326205649, 0, -27.7687060652411297, 0, 37.0249414203215063, 0, 0, 0, 0, 0, 0, 0, 0, 0.925623535508037658, 0, -27.7687060652411297, 0, 74.0498828406430127, 0, -29.6199531362572051, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.231405883877009415, 0, -9.25623535508037658, 0, 37.0249414203215063, 0, -29.6199531362572051, 0, 4.23142187660817215, 0, + 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 17/2, mj = 1/2 + 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, -0.231405883877009415, 0, 0, 0, 0, -0.925623535508037658, 0, 9.25623535508037658, 0, 0, 0, 0, 0, 0, -1.38843530326205649, 0, 27.7687060652411297, 0, -37.0249414203215063, 0, 0, 0, 0, 0, 0, 0, 0, -0.925623535508037658, 0, 27.7687060652411297, 0, -74.0498828406430127, 0, 29.6199531362572051, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.231405883877009415, 0, 9.25623535508037658, 0, -37.0249414203215063, 0, 29.6199531362572051, 0, -4.23142187660817215, 0, + // j = 17/2, mj = 3/2 + 0, 0.206975714696966254, 0, 0, 0, 0, 0.827902858787865016, 0, -8.27902858787865016, 0, 0, 0, 0, 0, 0, 1.24185428818179752, 0, -24.8370857636359505, 0, 33.1161143515146006, 0, 0, 0, 0, 0, 0, 0, 0, 0.827902858787865016, 0, -24.8370857636359505, 0, 66.2322287030292013, 0, -26.4928914812116805, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.206975714696966254, 0, -8.27902858787865016, 0, 33.1161143515146006, 0, -26.4928914812116805, 0, 3.78469878303024007, 0, + 0, 0, 0, 0, -4.55346572333325759, 0, 0, 0, 0, 0, 0, -13.6603971699997728, 0, 45.5346572333325759, 0, 0, 0, 0, 0, 0, 0, 0, -13.6603971699997728, 0, 91.0693144666651517, 0, -72.8554515733321214, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -4.55346572333325759, 0, 45.5346572333325759, 0, -72.8554515733321214, 0, 20.8158433066663204, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 17/2, mj = 5/2 + 0, 0, 0, 0, 3.63240905104182224, 0, 0, 0, 0, 0, 0, 10.8972271531254667, 0, -36.3240905104182224, 0, 0, 0, 0, 0, 0, 0, 0, 10.8972271531254667, 0, -72.6481810208364448, 0, 58.1185448166691558, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 3.63240905104182224, 0, -36.3240905104182224, 0, 58.1185448166691558, 0, -16.6052985190483302, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 0.77837336808039048, 0, 0, 0, 0, 2.07566231488104128, 0, -28.0214412508940573, 0, 0, 0, 0, 0, 0, 1.55674673616078096, 0, -46.7024020848234288, 0, 93.4048041696468576, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -9.34048041696468576, 0, 62.2698694464312384, 0, -49.8158955571449907, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.25945778936013016, 0, 9.34048041696468576, 0, -31.1349347232156192, 0, 16.6052985190483302, 0, 0, 0, + // j = 17/2, mj = 7/2 + 0, -0.550393086864656686, 0, 0, 0, 0, -1.46771489830575116, 0, 19.8141511271276407, 0, 0, 0, 0, 0, 0, -1.10078617372931337, 0, 33.0235852118794012, 0, -66.0471704237588023, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 6.60471704237588023, 0, -44.0314469491725349, 0, 35.2251575593380279, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.183464362288218895, 0, -6.60471704237588023, 0, 22.0157234745862674, 0, -11.7417191864460093, 0, 0, 0, + 0, 0, 0, 0, 9.54014683898738256, 0, 0, 0, 0, 0, 0, 9.54014683898738256, 0, -76.3211747118990605, 0, 0, 0, 0, 0, 0, 0, 0, -9.54014683898738256, 0, 0, 0, 76.3211747118990605, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -9.54014683898738256, 0, 76.3211747118990605, 0, -76.3211747118990605, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 17/2, mj = 9/2 + 0, 0, 0, 0, -5.91654790557938008, 0, 0, 0, 0, 0, 0, -5.91654790557938008, 0, 47.3323832446350406, 0, 0, 0, 0, 0, 0, 0, 0, 5.91654790557938008, 0, 0, 0, -47.3323832446350406, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 5.91654790557938008, 0, -47.3323832446350406, 0, 47.3323832446350406, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, -1.47913697639484502, 0, 0, 0, 0, 0, 0, 41.4158353390556606, 0, 0, 0, 0, 0, 0, 4.14158353390556606, 0, -41.4158353390556606, 0, -82.8316706781113211, 0, 0, 0, 0, 0, 0, 0, 0, 2.36661916223175203, 0, -74.548503610300189, 0, 165.663341356222642, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.295827395278969004, 0, 8.28316706781113211, 0, -16.5663341356222642, 0, 0, 0, 0, 0, + // j = 17/2, mj = 11/2 + 0, 0.790631970539749263, 0, 0, 0, 0, 0, 0, -22.1376951751129794, 0, 0, 0, 0, 0, 0, -2.21376951751129794, 0, 22.1376951751129794, 0, 44.2753903502259587, 0, 0, 0, 0, 0, 0, 0, 0, -1.26501115286359882, 0, 39.8478513152033629, 0, -88.5507807004519175, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.158126394107949853, 0, -4.42753903502259587, 0, 8.85507807004519175, 0, 0, 0, 0, 0, + 0, 0, 0, 0, -14.2313754697154867, 0, 0, 0, 0, 0, 0, 33.2065427626694691, 0, 66.4130855253389381, 0, 0, 0, 0, 0, 0, 0, 0, 33.2065427626694691, 0, -221.376951751129794, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -14.2313754697154867, 0, 66.4130855253389381, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 17/2, mj = 13/2 + 0, 0, 0, 0, 6.3644645927213656, 0, 0, 0, 0, 0, 0, -14.8504173830165197, 0, -29.7008347660330395, 0, 0, 0, 0, 0, 0, 0, 0, -14.8504173830165197, 0, 99.002782553443465, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 6.3644645927213656, 0, -29.7008347660330395, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 2.47506956383608662, 0, 0, 0, 0, -9.9002782553443465, 0, -39.601113021377386, 0, 0, 0, 0, 0, 0, -4.95013912767217325, 0, 198.00556510688693, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 7.07162732524596178, 0, -118.803339064132158, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.353581366262298089, 0, 5.65730186019676943, 0, 0, 0, 0, 0, 0, 0, + // j = 17/2, mj = 15/2 + 0, -0.875069236248463662, 0, 0, 0, 0, 3.50027694499385465, 0, 14.0011077799754186, 0, 0, 0, 0, 0, 0, 1.75013847249692732, 0, -70.005538899877093, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.50019781785275332, 0, 42.0033233399262558, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.125009890892637666, 0, -2.00015825428220266, 0, 0, 0, 0, 0, 0, 0, + 0, 0, 0, 0, 17.0013451613987226, 0, 0, 0, 0, 0, 0, -119.009416129791058, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 119.009416129791058, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -17.0013451613987226, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 17/2, mj = 17/2 + 0, 0, 0, 0, -4.12343187517827448, 0, 0, 0, 0, 0, 0, 28.8640231262479213, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -28.8640231262479213, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 4.12343187517827448, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, -4.63886085957555879, 0, 0, 0, 0, 43.296034689371882, 0, 0, 0, 0, 0, 0, 0, 0, -64.944052034057823, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 18.5554434383022352, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.51542898439728431, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 19/2, mj = -19/2 + 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, -4.76597647343204622, 0, 0, 0, 0, 44.4824470853657647, 0, 0, 0, 0, 0, 0, 0, 0, -66.723670628048647, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 19.0639058937281849, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.52955294149244958, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 19/2, mj = -17/2 + 0, -1.0933899902622448, 0, 0, 0, 0, 10.2049732424476182, 0, 0, 0, 0, 0, 0, 0, 0, -15.3074598636714272, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 4.37355996104897921, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.121487776695804978, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 0, 0, 0, -17.4942398441959169, 0, 0, 0, 0, 0, 0, 122.459678909371418, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -122.459678909371418, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 17.4942398441959169, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 19/2, mj = -15/2 + 0, 0, 0, 0, -5.83141328139863895, 0, 0, 0, 0, 0, 0, 40.8198929697904727, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -40.8198929697904727, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 5.83141328139863895, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 2.55124331061190454, 0, 0, 0, 0, -10.2049732424476182, 0, -40.8198929697904727, 0, 0, 0, 0, 0, 0, -5.10248662122380908, 0, 204.099464848952363, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 7.28926660174829869, 0, -122.459678909371418, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.364463330087414934, 0, 5.83141328139863895, 0, 0, 0, 0, 0, 0, 0, + // j = 19/2, mj = -13/2 + 0, 1.07173655920786068, 0, 0, 0, 0, -4.28694623683144273, 0, -17.1477849473257709, 0, 0, 0, 0, 0, 0, -2.14347311841572136, 0, 85.7389247366288545, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 3.06210445487960195, 0, -51.4433548419773127, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.153105222743980097, 0, 2.44968356390368156, 0, 0, 0, 0, 0, 0, 0, + 0, 0, 0, 0, 14.6981013834220894, 0, 0, 0, 0, 0, 0, -34.2955698946515418, 0, -68.5911397893030836, 0, 0, 0, 0, 0, 0, 0, 0, -34.2955698946515418, 0, 228.637132631010279, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 14.6981013834220894, 0, -68.5911397893030836, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 19/2, mj = -11/2 + 0, 0, 0, 0, 7.34905069171104468, 0, 0, 0, 0, 0, 0, -17.1477849473257709, 0, -34.2955698946515418, 0, 0, 0, 0, 0, 0, 0, 0, -17.1477849473257709, 0, 114.318566315505139, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 7.34905069171104468, 0, -34.2955698946515418, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, -1.53105222743980097, 0, 0, 0, 0, 0, 0, 42.8694623683144273, 0, 0, 0, 0, 0, 0, 4.28694623683144273, 0, -42.8694623683144273, 0, -85.7389247366288545, 0, 0, 0, 0, 0, 0, 0, 0, 2.44968356390368156, 0, -77.1650322629659691, 0, 171.477849473257709, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.306210445487960195, 0, 8.57389247366288545, 0, -17.1477849473257709, 0, 0, 0, 0, 0, + // j = 19/2, mj = -9/2 + 0, -0.883953415655745223, 0, 0, 0, 0, 0, 0, 24.7506956383608662, 0, 0, 0, 0, 0, 0, 2.47506956383608662, 0, -24.7506956383608662, 0, -49.5013912767217325, 0, 0, 0, 0, 0, 0, 0, 0, 1.41432546504919236, 0, -44.5512521490495592, 0, 99.002782553443465, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.176790683131149045, 0, 4.95013912767217325, 0, -9.9002782553443465, 0, 0, 0, 0, 0, + 0, 0, 0, 0, -9.9002782553443465, 0, 0, 0, 0, 0, 0, -9.9002782553443465, 0, 79.202226042754772, 0, 0, 0, 0, 0, 0, 0, 0, 9.9002782553443465, 0, 0, 0, -79.202226042754772, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 9.9002782553443465, 0, -79.202226042754772, 0, 79.202226042754772, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 19/2, mj = -7/2 + 0, 0, 0, 0, -6.48125350089154427, 0, 0, 0, 0, 0, 0, -6.48125350089154427, 0, 51.8500280071323542, 0, 0, 0, 0, 0, 0, 0, 0, 6.48125350089154427, 0, 0, 0, -51.8500280071323542, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 6.48125350089154427, 0, -51.8500280071323542, 0, 51.8500280071323542, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 0.810156687611443034, 0, 0, 0, 0, 2.16041783363051476, 0, -29.1656407540119492, 0, 0, 0, 0, 0, 0, 1.62031337522288607, 0, -48.609401256686582, 0, 97.218802513373164, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -9.7218802513373164, 0, 64.8125350089154427, 0, -51.8500280071323542, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.270052229203814345, 0, 9.7218802513373164, 0, -32.4062675044577213, 0, 17.2833426690441181, 0, 0, 0, + // j = 19/2, mj = -5/2 + 0, 0.594492479694352209, 0, 0, 0, 0, 1.58531327918493922, 0, -21.4017292689966795, 0, 0, 0, 0, 0, 0, 1.18898495938870442, 0, -35.6695487816611326, 0, 71.3390975633222651, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -7.13390975633222651, 0, 47.5593983755481767, 0, -38.0475187004385414, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.198164159898117403, 0, 7.13390975633222651, 0, -23.7796991877740884, 0, 12.6825062334795138, 0, 0, 0, + 0, 0, 0, 0, 4.75593983755481767, 0, 0, 0, 0, 0, 0, 14.267819512664453, 0, -47.5593983755481767, 0, 0, 0, 0, 0, 0, 0, 0, 14.267819512664453, 0, -95.1187967510963535, 0, 76.0950374008770828, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 4.75593983755481767, 0, -47.5593983755481767, 0, 76.0950374008770828, 0, -21.7414392573934522, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 19/2, mj = -3/2 + 0, 0, 0, 0, 3.88320861646147339, 0, 0, 0, 0, 0, 0, 11.6496258493844202, 0, -38.8320861646147339, 0, 0, 0, 0, 0, 0, 0, 0, 11.6496258493844202, 0, -77.6641723292294678, 0, 62.1313378633835742, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 3.88320861646147339, 0, -38.8320861646147339, 0, 62.1313378633835742, 0, -17.7518108181095926, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, -0.242700538528842087, 0, 0, 0, 0, -0.970802154115368348, 0, 9.70802154115368348, 0, 0, 0, 0, 0, 0, -1.45620323117305252, 0, 29.1240646234610504, 0, -38.8320861646147339, 0, 0, 0, 0, 0, 0, 0, 0, -0.970802154115368348, 0, 29.1240646234610504, 0, -77.6641723292294678, 0, 31.0656689316917871, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.242700538528842087, 0, 9.70802154115368348, 0, -38.8320861646147339, 0, 31.0656689316917871, 0, -4.43795270452739816, 0, + // j = 19/2, mj = -1/2 + 0, -0.219530897104735508, 0, 0, 0, 0, -0.878123588418942033, 0, 8.78123588418942033, 0, 0, 0, 0, 0, 0, -1.31718538262841305, 0, 26.343707652568261, 0, -35.1249435367576813, 0, 0, 0, 0, 0, 0, 0, 0, -0.878123588418942033, 0, 26.343707652568261, 0, -70.2498870735153626, 0, 28.0999548294061451, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.219530897104735508, 0, 8.78123588418942033, 0, -35.1249435367576813, 0, 28.0999548294061451, 0, -4.01427926134373501, 0, + 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 19/2, mj = 1/2 + 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, -0.219530897104735508, 0, 0, 0, 0, -0.878123588418942033, 0, 8.78123588418942033, 0, 0, 0, 0, 0, 0, -1.31718538262841305, 0, 26.343707652568261, 0, -35.1249435367576813, 0, 0, 0, 0, 0, 0, 0, 0, -0.878123588418942033, 0, 26.343707652568261, 0, -70.2498870735153626, 0, 28.0999548294061451, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.219530897104735508, 0, 8.78123588418942033, 0, -35.1249435367576813, 0, 28.0999548294061451, 0, -4.01427926134373501, 0, + // j = 19/2, mj = 3/2 + 0, -0.242700538528842087, 0, 0, 0, 0, -0.970802154115368348, 0, 9.70802154115368348, 0, 0, 0, 0, 0, 0, -1.45620323117305252, 0, 29.1240646234610504, 0, -38.8320861646147339, 0, 0, 0, 0, 0, 0, 0, 0, -0.970802154115368348, 0, 29.1240646234610504, 0, -77.6641723292294678, 0, 31.0656689316917871, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.242700538528842087, 0, 9.70802154115368348, 0, -38.8320861646147339, 0, 31.0656689316917871, 0, -4.43795270452739816, 0, + 0, 0, 0, 0, -3.88320861646147339, 0, 0, 0, 0, 0, 0, -11.6496258493844202, 0, 38.8320861646147339, 0, 0, 0, 0, 0, 0, 0, 0, -11.6496258493844202, 0, 77.6641723292294678, 0, -62.1313378633835742, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -3.88320861646147339, 0, 38.8320861646147339, 0, -62.1313378633835742, 0, 17.7518108181095926, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 19/2, mj = 5/2 + 0, 0, 0, 0, -4.75593983755481767, 0, 0, 0, 0, 0, 0, -14.267819512664453, 0, 47.5593983755481767, 0, 0, 0, 0, 0, 0, 0, 0, -14.267819512664453, 0, 95.1187967510963535, 0, -76.0950374008770828, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -4.75593983755481767, 0, 47.5593983755481767, 0, -76.0950374008770828, 0, 21.7414392573934522, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 0.594492479694352209, 0, 0, 0, 0, 1.58531327918493922, 0, -21.4017292689966795, 0, 0, 0, 0, 0, 0, 1.18898495938870442, 0, -35.6695487816611326, 0, 71.3390975633222651, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -7.13390975633222651, 0, 47.5593983755481767, 0, -38.0475187004385414, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.198164159898117403, 0, 7.13390975633222651, 0, -23.7796991877740884, 0, 12.6825062334795138, 0, 0, 0, + // j = 19/2, mj = 7/2 + 0, 0.810156687611443034, 0, 0, 0, 0, 2.16041783363051476, 0, -29.1656407540119492, 0, 0, 0, 0, 0, 0, 1.62031337522288607, 0, -48.609401256686582, 0, 97.218802513373164, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -9.7218802513373164, 0, 64.8125350089154427, 0, -51.8500280071323542, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.270052229203814345, 0, 9.7218802513373164, 0, -32.4062675044577213, 0, 17.2833426690441181, 0, 0, 0, + 0, 0, 0, 0, 6.48125350089154427, 0, 0, 0, 0, 0, 0, 6.48125350089154427, 0, -51.8500280071323542, 0, 0, 0, 0, 0, 0, 0, 0, -6.48125350089154427, 0, 0, 0, 51.8500280071323542, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -6.48125350089154427, 0, 51.8500280071323542, 0, -51.8500280071323542, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 19/2, mj = 9/2 + 0, 0, 0, 0, 9.9002782553443465, 0, 0, 0, 0, 0, 0, 9.9002782553443465, 0, -79.202226042754772, 0, 0, 0, 0, 0, 0, 0, 0, -9.9002782553443465, 0, 0, 0, 79.202226042754772, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -9.9002782553443465, 0, 79.202226042754772, 0, -79.202226042754772, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, -0.883953415655745223, 0, 0, 0, 0, 0, 0, 24.7506956383608662, 0, 0, 0, 0, 0, 0, 2.47506956383608662, 0, -24.7506956383608662, 0, -49.5013912767217325, 0, 0, 0, 0, 0, 0, 0, 0, 1.41432546504919236, 0, -44.5512521490495592, 0, 99.002782553443465, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.176790683131149045, 0, 4.95013912767217325, 0, -9.9002782553443465, 0, 0, 0, 0, 0, + // j = 19/2, mj = 11/2 + 0, -1.53105222743980097, 0, 0, 0, 0, 0, 0, 42.8694623683144273, 0, 0, 0, 0, 0, 0, 4.28694623683144273, 0, -42.8694623683144273, 0, -85.7389247366288545, 0, 0, 0, 0, 0, 0, 0, 0, 2.44968356390368156, 0, -77.1650322629659691, 0, 171.477849473257709, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.306210445487960195, 0, 8.57389247366288545, 0, -17.1477849473257709, 0, 0, 0, 0, 0, + 0, 0, 0, 0, -7.34905069171104468, 0, 0, 0, 0, 0, 0, 17.1477849473257709, 0, 34.2955698946515418, 0, 0, 0, 0, 0, 0, 0, 0, 17.1477849473257709, 0, -114.318566315505139, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -7.34905069171104468, 0, 34.2955698946515418, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 19/2, mj = 13/2 + 0, 0, 0, 0, -14.6981013834220894, 0, 0, 0, 0, 0, 0, 34.2955698946515418, 0, 68.5911397893030836, 0, 0, 0, 0, 0, 0, 0, 0, 34.2955698946515418, 0, -228.637132631010279, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -14.6981013834220894, 0, 68.5911397893030836, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 1.07173655920786068, 0, 0, 0, 0, -4.28694623683144273, 0, -17.1477849473257709, 0, 0, 0, 0, 0, 0, -2.14347311841572136, 0, 85.7389247366288545, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 3.06210445487960195, 0, -51.4433548419773127, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.153105222743980097, 0, 2.44968356390368156, 0, 0, 0, 0, 0, 0, 0, + // j = 19/2, mj = 15/2 + 0, 2.55124331061190454, 0, 0, 0, 0, -10.2049732424476182, 0, -40.8198929697904727, 0, 0, 0, 0, 0, 0, -5.10248662122380908, 0, 204.099464848952363, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 7.28926660174829869, 0, -122.459678909371418, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.364463330087414934, 0, 5.83141328139863895, 0, 0, 0, 0, 0, 0, 0, + 0, 0, 0, 0, 5.83141328139863895, 0, 0, 0, 0, 0, 0, -40.8198929697904727, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 40.8198929697904727, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -5.83141328139863895, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 19/2, mj = 17/2 + 0, 0, 0, 0, 17.4942398441959169, 0, 0, 0, 0, 0, 0, -122.459678909371418, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 122.459678909371418, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -17.4942398441959169, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, -1.0933899902622448, 0, 0, 0, 0, 10.2049732424476182, 0, 0, 0, 0, 0, 0, 0, 0, -15.3074598636714272, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 4.37355996104897921, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.121487776695804978, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 19/2, mj = 19/2 + 0, -4.76597647343204622, 0, 0, 0, 0, 44.4824470853657647, 0, 0, 0, 0, 0, 0, 0, 0, -66.723670628048647, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 19.0639058937281849, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.52955294149244958, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 19/2, mj = -19/2 + 0, 5.2955294149244958, 0, 0, 0, 0, -63.5463529790939495, 0, 0, 0, 0, 0, 0, 0, 0, 133.447341256097294, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -63.5463529790939495, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 5.2955294149244958, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 0, 0, 0, -4.76597647343204622, 0, 0, 0, 0, 0, 0, 44.4824470853657647, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -66.723670628048647, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 19.0639058937281849, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.52955294149244958, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 19/2, mj = -17/2 + 0, 0, 0, 0, 20.7744098149826513, 0, 0, 0, 0, 0, 0, -193.894491606504745, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 290.841737409757118, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -83.0976392599306051, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.30826775722029458, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 0.971902213566439825, 0, 0, 0, 0, -5.83141328139863895, 0, -17.4942398441959169, 0, 0, 0, 0, 0, 0, 0, 0, 122.459678909371418, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 5.83141328139863895, 0, -122.459678909371418, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.971902213566439825, 0, 17.4942398441959169, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 19/2, mj = -15/2 + 0, -2.91570664069931948, 0, 0, 0, 0, 17.4942398441959169, 0, 52.4827195325877506, 0, 0, 0, 0, 0, 0, 0, 0, -367.379036728114254, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -17.4942398441959169, 0, 367.379036728114254, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.91570664069931948, 0, -52.4827195325877506, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 0, 0, 0, 7.65372993183571362, 0, 0, 0, 0, 0, 0, -30.6149197273428545, 0, -40.8198929697904727, 0, 0, 0, 0, 0, 0, 0, 0, -15.3074598636714272, 0, 204.099464848952363, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 21.8677998052448961, 0, -122.459678909371418, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1.0933899902622448, 0, 5.83141328139863895, 0, 0, 0, 0, 0, 0, 0, + // j = 19/2, mj = -13/2 + 0, 0, 0, 0, -18.2195215065336316, 0, 0, 0, 0, 0, 0, 72.8780860261345264, 0, 97.1707813681793685, 0, 0, 0, 0, 0, 0, 0, 0, 36.4390430130672632, 0, -485.853906840896842, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -52.0557757329532331, 0, 291.512344104538105, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.60278878664766166, 0, -13.8815401954541955, 0, 0, 0, 0, 0, 0, 0, + 0, -0.918631336463880584, 0, 0, 0, 0, 1.22484178195184078, 0, 29.3962027668441787, 0, 0, 0, 0, 0, 0, 4.28694623683144273, 0, -68.5911397893030836, 0, -68.5911397893030836, 0, 0, 0, 0, 0, 0, 0, 0, 1.22484178195184078, 0, -68.5911397893030836, 0, 228.637132631010279, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.918631336463880584, 0, 29.3962027668441787, 0, -68.5911397893030836, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 19/2, mj = -11/2 + 0, 1.83726267292776117, 0, 0, 0, 0, -2.44968356390368156, 0, -58.7924055336883574, 0, 0, 0, 0, 0, 0, -8.57389247366288545, 0, 137.182279578606167, 0, 137.182279578606167, 0, 0, 0, 0, 0, 0, 0, 0, -2.44968356390368156, 0, 137.182279578606167, 0, -457.274265262020558, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.83726267292776117, 0, -58.7924055336883574, 0, 137.182279578606167, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 0, 0, 0, -7.65526113719900487, 0, 0, 0, 0, 0, 0, 0, 0, 71.4491039471907121, 0, 0, 0, 0, 0, 0, 0, 0, 21.4347311841572136, 0, -71.4491039471907121, 0, -85.7389247366288545, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 12.2484178195184078, 0, -128.608387104943282, 0, 171.477849473257709, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1.53105222743980097, 0, 14.2898207894381424, 0, -17.1477849473257709, 0, 0, 0, 0, 0, + // j = 19/2, mj = -9/2 + 0, 0, 0, 0, 13.2593012348361783, 0, 0, 0, 0, 0, 0, 0, 0, -123.753478191804331, 0, 0, 0, 0, 0, 0, 0, 0, -37.1260434575412994, 0, 123.753478191804331, 0, 148.504173830165197, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -21.2148819757378853, 0, 222.756260745247796, 0, -297.008347660330395, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.65186024696723567, 0, -24.7506956383608662, 0, 29.7008347660330395, 0, 0, 0, 0, 0, + 0, 0.707162732524596178, 0, 0, 0, 0, 1.41432546504919236, 0, -29.7008347660330395, 0, 0, 0, 0, 0, 0, 0, 0, -29.7008347660330395, 0, 118.803339064132158, 0, 0, 0, 0, 0, 0, 0, 0, -1.41432546504919236, 0, 29.7008347660330395, 0, 0, 0, -79.202226042754772, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.707162732524596178, 0, 29.7008347660330395, 0, -118.803339064132158, 0, 79.202226042754772, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 19/2, mj = -7/2 + 0, -1.08020891681525738, 0, 0, 0, 0, -2.16041783363051476, 0, 45.3687745062408099, 0, 0, 0, 0, 0, 0, 0, 0, 45.3687745062408099, 0, -181.47509802496324, 0, 0, 0, 0, 0, 0, 0, 0, 2.16041783363051476, 0, -45.3687745062408099, 0, 0, 0, 120.983398683308826, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.08020891681525738, 0, -45.3687745062408099, 0, 181.47509802496324, 0, -120.983398683308826, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 0, 0, 0, 5.67109681328010124, 0, 0, 0, 0, 0, 0, 15.1229248354136033, 0, -68.0531617593612148, 0, 0, 0, 0, 0, 0, 0, 0, 11.3421936265602025, 0, -113.421936265602025, 0, 136.10632351872243, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -22.6843872531204049, 0, 90.7375490124816198, 0, -51.8500280071323542, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1.89036560442670041, 0, 22.6843872531204049, 0, -45.3687745062408099, 0, 17.2833426690441181, 0, 0, 0, + // j = 19/2, mj = -5/2 + 0, 0, 0, 0, -7.72840223602657872, 0, 0, 0, 0, 0, 0, -20.6090726294042099, 0, 92.7408268323189446, 0, 0, 0, 0, 0, 0, 0, 0, -15.4568044720531574, 0, 154.568044720531574, 0, -185.481653664637889, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 30.9136089441063149, 0, -123.65443577642526, 0, 70.6596775865287197, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.57613407867552624, 0, -30.9136089441063149, 0, 61.8272178882126298, 0, -23.5532258621762399, 0, 0, 0, + 0, -0.396328319796234806, 0, 0, 0, 0, -1.58531327918493922, 0, 19.0237593502192707, 0, 0, 0, 0, 0, 0, -2.37796991877740884, 0, 57.0712780506578121, 0, -95.1187967510963535, 0, 0, 0, 0, 0, 0, 0, 0, -1.58531327918493922, 0, 57.0712780506578121, 0, -190.237593502192707, 0, 101.46004986783611, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.396328319796234806, 0, 19.0237593502192707, 0, -95.1187967510963535, 0, 101.46004986783611, 0, -21.7414392573934522, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 19/2, mj = -3/2 + 0, 0.485401077057684174, 0, 0, 0, 0, 1.9416043082307367, 0, -23.2992516987688403, 0, 0, 0, 0, 0, 0, 2.91240646234610504, 0, -69.897755096306521, 0, 116.496258493844202, 0, 0, 0, 0, 0, 0, 0, 0, 1.9416043082307367, 0, -69.897755096306521, 0, 232.992516987688403, 0, -124.262675726767148, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.485401077057684174, 0, -23.2992516987688403, 0, 116.496258493844202, 0, -124.262675726767148, 0, 26.627716227164389, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 0, 0, 0, -2.18430484675957878, 0, 0, 0, 0, 0, 0, -8.73721938703831513, 0, 29.1240646234610504, 0, 0, 0, 0, 0, 0, 0, 0, -13.1058290805574727, 0, 87.3721938703831513, 0, -69.897755096306521, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -8.73721938703831513, 0, 87.3721938703831513, 0, -139.795510192613042, 0, 39.9415743407465834, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.18430484675957878, 0, 29.1240646234610504, 0, -69.897755096306521, 0, 39.9415743407465834, 0, -4.43795270452739816, 0, + // j = 19/2, mj = -1/2 + 0, 0, 0, 0, 2.41483986815209059, 0, 0, 0, 0, 0, 0, 9.65935947260836236, 0, -32.1978649086945412, 0, 0, 0, 0, 0, 0, 0, 0, 14.4890392089125435, 0, -96.5935947260836236, 0, 77.2748757808668989, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 9.65935947260836236, 0, -96.5935947260836236, 0, 154.549751561733798, 0, -44.1570718747810851, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.41483986815209059, 0, -32.1978649086945412, 0, 77.2748757808668989, 0, -44.1570718747810851, 0, 4.90634131942012056, 0, + 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 19/2, mj = 1/2 + 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 0, 0, 0, -2.41483986815209059, 0, 0, 0, 0, 0, 0, -9.65935947260836236, 0, 32.1978649086945412, 0, 0, 0, 0, 0, 0, 0, 0, -14.4890392089125435, 0, 96.5935947260836236, 0, -77.2748757808668989, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -9.65935947260836236, 0, 96.5935947260836236, 0, -154.549751561733798, 0, 44.1570718747810851, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.41483986815209059, 0, 32.1978649086945412, 0, -77.2748757808668989, 0, 44.1570718747810851, 0, -4.90634131942012056, 0, + // j = 19/2, mj = 3/2 + 0, 0, 0, 0, 2.18430484675957878, 0, 0, 0, 0, 0, 0, 8.73721938703831513, 0, -29.1240646234610504, 0, 0, 0, 0, 0, 0, 0, 0, 13.1058290805574727, 0, -87.3721938703831513, 0, 69.897755096306521, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 8.73721938703831513, 0, -87.3721938703831513, 0, 139.795510192613042, 0, -39.9415743407465834, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.18430484675957878, 0, -29.1240646234610504, 0, 69.897755096306521, 0, -39.9415743407465834, 0, 4.43795270452739816, 0, + 0, 0.485401077057684174, 0, 0, 0, 0, 1.9416043082307367, 0, -23.2992516987688403, 0, 0, 0, 0, 0, 0, 2.91240646234610504, 0, -69.897755096306521, 0, 116.496258493844202, 0, 0, 0, 0, 0, 0, 0, 0, 1.9416043082307367, 0, -69.897755096306521, 0, 232.992516987688403, 0, -124.262675726767148, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.485401077057684174, 0, -23.2992516987688403, 0, 116.496258493844202, 0, -124.262675726767148, 0, 26.627716227164389, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 19/2, mj = 5/2 + 0, -0.396328319796234806, 0, 0, 0, 0, -1.58531327918493922, 0, 19.0237593502192707, 0, 0, 0, 0, 0, 0, -2.37796991877740884, 0, 57.0712780506578121, 0, -95.1187967510963535, 0, 0, 0, 0, 0, 0, 0, 0, -1.58531327918493922, 0, 57.0712780506578121, 0, -190.237593502192707, 0, 101.46004986783611, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.396328319796234806, 0, 19.0237593502192707, 0, -95.1187967510963535, 0, 101.46004986783611, 0, -21.7414392573934522, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 0, 0, 0, 7.72840223602657872, 0, 0, 0, 0, 0, 0, 20.6090726294042099, 0, -92.7408268323189446, 0, 0, 0, 0, 0, 0, 0, 0, 15.4568044720531574, 0, -154.568044720531574, 0, 185.481653664637889, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -30.9136089441063149, 0, 123.65443577642526, 0, -70.6596775865287197, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.57613407867552624, 0, 30.9136089441063149, 0, -61.8272178882126298, 0, 23.5532258621762399, 0, 0, 0, + // j = 19/2, mj = 7/2 + 0, 0, 0, 0, -5.67109681328010124, 0, 0, 0, 0, 0, 0, -15.1229248354136033, 0, 68.0531617593612148, 0, 0, 0, 0, 0, 0, 0, 0, -11.3421936265602025, 0, 113.421936265602025, 0, -136.10632351872243, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 22.6843872531204049, 0, -90.7375490124816198, 0, 51.8500280071323542, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.89036560442670041, 0, -22.6843872531204049, 0, 45.3687745062408099, 0, -17.2833426690441181, 0, 0, 0, + 0, -1.08020891681525738, 0, 0, 0, 0, -2.16041783363051476, 0, 45.3687745062408099, 0, 0, 0, 0, 0, 0, 0, 0, 45.3687745062408099, 0, -181.47509802496324, 0, 0, 0, 0, 0, 0, 0, 0, 2.16041783363051476, 0, -45.3687745062408099, 0, 0, 0, 120.983398683308826, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.08020891681525738, 0, -45.3687745062408099, 0, 181.47509802496324, 0, -120.983398683308826, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 19/2, mj = 9/2 + 0, 0.707162732524596178, 0, 0, 0, 0, 1.41432546504919236, 0, -29.7008347660330395, 0, 0, 0, 0, 0, 0, 0, 0, -29.7008347660330395, 0, 118.803339064132158, 0, 0, 0, 0, 0, 0, 0, 0, -1.41432546504919236, 0, 29.7008347660330395, 0, 0, 0, -79.202226042754772, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.707162732524596178, 0, 29.7008347660330395, 0, -118.803339064132158, 0, 79.202226042754772, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 0, 0, 0, -13.2593012348361783, 0, 0, 0, 0, 0, 0, 0, 0, 123.753478191804331, 0, 0, 0, 0, 0, 0, 0, 0, 37.1260434575412994, 0, -123.753478191804331, 0, -148.504173830165197, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 21.2148819757378853, 0, -222.756260745247796, 0, 297.008347660330395, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.65186024696723567, 0, 24.7506956383608662, 0, -29.7008347660330395, 0, 0, 0, 0, 0, + // j = 19/2, mj = 11/2 + 0, 0, 0, 0, 7.65526113719900487, 0, 0, 0, 0, 0, 0, 0, 0, -71.4491039471907121, 0, 0, 0, 0, 0, 0, 0, 0, -21.4347311841572136, 0, 71.4491039471907121, 0, 85.7389247366288545, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -12.2484178195184078, 0, 128.608387104943282, 0, -171.477849473257709, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.53105222743980097, 0, -14.2898207894381424, 0, 17.1477849473257709, 0, 0, 0, 0, 0, + 0, 1.83726267292776117, 0, 0, 0, 0, -2.44968356390368156, 0, -58.7924055336883574, 0, 0, 0, 0, 0, 0, -8.57389247366288545, 0, 137.182279578606167, 0, 137.182279578606167, 0, 0, 0, 0, 0, 0, 0, 0, -2.44968356390368156, 0, 137.182279578606167, 0, -457.274265262020558, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.83726267292776117, 0, -58.7924055336883574, 0, 137.182279578606167, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 19/2, mj = 13/2 + 0, -0.918631336463880584, 0, 0, 0, 0, 1.22484178195184078, 0, 29.3962027668441787, 0, 0, 0, 0, 0, 0, 4.28694623683144273, 0, -68.5911397893030836, 0, -68.5911397893030836, 0, 0, 0, 0, 0, 0, 0, 0, 1.22484178195184078, 0, -68.5911397893030836, 0, 228.637132631010279, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.918631336463880584, 0, 29.3962027668441787, 0, -68.5911397893030836, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 0, 0, 0, 18.2195215065336316, 0, 0, 0, 0, 0, 0, -72.8780860261345264, 0, -97.1707813681793685, 0, 0, 0, 0, 0, 0, 0, 0, -36.4390430130672632, 0, 485.853906840896842, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 52.0557757329532331, 0, -291.512344104538105, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.60278878664766166, 0, 13.8815401954541955, 0, 0, 0, 0, 0, 0, 0, + // j = 19/2, mj = 15/2 + 0, 0, 0, 0, -7.65372993183571362, 0, 0, 0, 0, 0, 0, 30.6149197273428545, 0, 40.8198929697904727, 0, 0, 0, 0, 0, 0, 0, 0, 15.3074598636714272, 0, -204.099464848952363, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -21.8677998052448961, 0, 122.459678909371418, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.0933899902622448, 0, -5.83141328139863895, 0, 0, 0, 0, 0, 0, 0, + 0, -2.91570664069931948, 0, 0, 0, 0, 17.4942398441959169, 0, 52.4827195325877506, 0, 0, 0, 0, 0, 0, 0, 0, -367.379036728114254, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -17.4942398441959169, 0, 367.379036728114254, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.91570664069931948, 0, -52.4827195325877506, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 19/2, mj = 17/2 + 0, 0.971902213566439825, 0, 0, 0, 0, -5.83141328139863895, 0, -17.4942398441959169, 0, 0, 0, 0, 0, 0, 0, 0, 122.459678909371418, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 5.83141328139863895, 0, -122.459678909371418, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.971902213566439825, 0, 17.4942398441959169, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 0, 0, 0, -20.7744098149826513, 0, 0, 0, 0, 0, 0, 193.894491606504745, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -290.841737409757118, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 83.0976392599306051, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.30826775722029458, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 19/2, mj = 19/2 + 0, 0, 0, 0, 4.76597647343204622, 0, 0, 0, 0, 0, 0, -44.4824470853657647, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 66.723670628048647, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -19.0639058937281849, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.52955294149244958, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 5.2955294149244958, 0, 0, 0, 0, -63.5463529790939495, 0, 0, 0, 0, 0, 0, 0, 0, 133.447341256097294, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -63.5463529790939495, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 5.2955294149244958, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 21/2, mj = -21/2 + 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, -5.42630291944221461, 0, 0, 0, 0, 65.1156350333065753, 0, 0, 0, 0, 0, 0, 0, 0, -136.742833569943808, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 65.1156350333065753, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -5.42630291944221461, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 21/2, mj = -19/2 + 0, -1.1841163748620862, 0, 0, 0, 0, 14.2093964983450344, 0, 0, 0, 0, 0, 0, 0, 0, -29.8397326465245721, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 14.2093964983450344, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1.1841163748620862, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 0, 0, 0, -21.3140947475175515, 0, 0, 0, 0, 0, 0, 198.931550976830481, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -298.397326465245721, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 85.2563789900702061, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.36823274972417239, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 21/2, mj = -17/2 + 0, 0, 0, 0, -6.74010856667869467, 0, 0, 0, 0, 0, 0, 62.9076799556678169, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -94.3615199335017254, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 26.9604342667147787, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.748900951853188297, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 2.99560380741275319, 0, 0, 0, 0, -17.9736228444765191, 0, -53.9208685334295574, 0, 0, 0, 0, 0, 0, 0, 0, 377.446079734006901, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 17.9736228444765191, 0, -377.446079734006901, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.99560380741275319, 0, 53.9208685334295574, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 21/2, mj = -15/2 + 0, 1.19033225155963006, 0, 0, 0, 0, -7.14199350935778034, 0, -21.425980528073341, 0, 0, 0, 0, 0, 0, 0, 0, 149.981863696513387, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 7.14199350935778034, 0, -149.981863696513387, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1.19033225155963006, 0, 21.425980528073341, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 0, 0, 0, 18.7477329620641734, 0, 0, 0, 0, 0, 0, -74.9909318482566936, 0, -99.9879091310089248, 0, 0, 0, 0, 0, 0, 0, 0, -37.4954659241283468, 0, 499.939545655044624, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 53.5649513201833526, 0, -299.963727393026774, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.67824756600916763, 0, 14.2839870187155607, 0, 0, 0, 0, 0, 0, 0, + // j = 21/2, mj = -13/2 + 0, 0, 0, 0, 8.83776607290009063, 0, 0, 0, 0, 0, 0, -35.3510642916003625, 0, -47.1347523888004833, 0, 0, 0, 0, 0, 0, 0, 0, -17.6755321458001813, 0, 235.673761944002417, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 25.2507602082859732, 0, -141.40425716640145, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1.26253801041429866, 0, 6.73353605554292619, 0, 0, 0, 0, 0, 0, 0, + 0, -1.89380701562144799, 0, 0, 0, 0, 2.52507602082859732, 0, 60.6018244998863357, 0, 0, 0, 0, 0, 0, 8.83776607290009063, 0, -141.40425716640145, 0, -141.40425716640145, 0, 0, 0, 0, 0, 0, 0, 0, 2.52507602082859732, 0, -141.40425716640145, 0, 471.347523888004833, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1.89380701562144799, 0, 60.6018244998863357, 0, -141.40425716640145, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 21/2, mj = -11/2 + 0, -1.02706105729735913, 0, 0, 0, 0, 1.36941474306314551, 0, 32.8659538335154923, 0, 0, 0, 0, 0, 0, 4.79295160072100929, 0, -76.6872256115361487, 0, -76.6872256115361487, 0, 0, 0, 0, 0, 0, 0, 0, 1.36941474306314551, 0, -76.6872256115361487, 0, 255.624085371787162, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1.02706105729735913, 0, 32.8659538335154923, 0, -76.6872256115361487, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 0, 0, 0, -13.6941474306314551, 0, 0, 0, 0, 0, 0, 0, 0, 127.812042685893581, 0, 0, 0, 0, 0, 0, 0, 0, 38.3436128057680743, 0, -127.812042685893581, 0, -153.374451223072297, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 21.9106358890103282, 0, -230.061676834608446, 0, 306.748902446144595, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.73882948612629102, 0, 25.5624085371787162, 0, -30.6748902446144595, 0, 0, 0, 0, 0, + // j = 21/2, mj = -9/2 + 0, 0, 0, 0, -8.38591841687309056, 0, 0, 0, 0, 0, 0, 0, 0, 78.2685718908155119, 0, 0, 0, 0, 0, 0, 0, 0, 23.4805715672446536, 0, -78.2685718908155119, 0, -93.9222862689786143, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 13.4174694669969449, 0, -140.883429403467921, 0, 187.844572537957229, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1.67718368337461811, 0, 15.6537143781631024, 0, -18.7844572537957229, 0, 0, 0, 0, 0, + 0, 1.11812245558307874, 0, 0, 0, 0, 2.23624491116615748, 0, -46.9611431344893072, 0, 0, 0, 0, 0, 0, 0, 0, -46.9611431344893072, 0, 187.844572537957229, 0, 0, 0, 0, 0, 0, 0, 0, -2.23624491116615748, 0, 46.9611431344893072, 0, 0, 0, -125.229715025304819, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1.11812245558307874, 0, 46.9611431344893072, 0, -187.844572537957229, 0, 125.229715025304819, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 21/2, mj = -7/2 + 0, 0.763823050178243716, 0, 0, 0, 0, 1.52764610035648743, 0, -32.0805681074862361, 0, 0, 0, 0, 0, 0, 0, 0, -32.0805681074862361, 0, 128.322272429944944, 0, 0, 0, 0, 0, 0, 0, 0, -1.52764610035648743, 0, 32.0805681074862361, 0, 0, 0, -85.5481816199632961, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.763823050178243716, 0, 32.0805681074862361, 0, -128.322272429944944, 0, 85.5481816199632961, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 0, 0, 0, 8.02014202687155901, 0, 0, 0, 0, 0, 0, 21.387045404990824, 0, -96.2417043224587082, 0, 0, 0, 0, 0, 0, 0, 0, 16.040284053743118, 0, -160.40284053743118, 0, 192.483408644917416, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -32.0805681074862361, 0, 128.322272429944944, 0, -73.3270128171113967, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.673380675623853, 0, 32.0805681074862361, 0, -64.1611362149724721, 0, 24.4423376057037989, 0, 0, 0, + // j = 21/2, mj = -5/2 + 0, 0, 0, 0, 6.06265750929132863, 0, 0, 0, 0, 0, 0, 16.167086691443543, 0, -72.7518901114959435, 0, 0, 0, 0, 0, 0, 0, 0, 12.1253150185826573, 0, -121.253150185826573, 0, 145.503780222991887, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -24.2506300371653145, 0, 97.0025201486612581, 0, -55.4300115135207189, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.02088583643044288, 0, 24.2506300371653145, 0, -48.501260074330629, 0, 18.4766705045069063, 0, 0, 0, + 0, -0.505221459107610719, 0, 0, 0, 0, -2.02088583643044288, 0, 24.2506300371653145, 0, 0, 0, 0, 0, 0, -3.03132875464566431, 0, 72.7518901114959435, 0, -121.253150185826573, 0, 0, 0, 0, 0, 0, 0, 0, -2.02088583643044288, 0, 72.7518901114959435, 0, -242.506300371653145, 0, 129.336693531548344, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.505221459107610719, 0, 24.2506300371653145, 0, -121.253150185826573, 0, 129.336693531548344, 0, -27.7150057567603594, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 21/2, mj = -3/2 + 0, -0.420369663756282355, 0, 0, 0, 0, -1.68147865502512942, 0, 20.177743860301553, 0, 0, 0, 0, 0, 0, -2.52221798253769413, 0, 60.5332315809046591, 0, -100.888719301507765, 0, 0, 0, 0, 0, 0, 0, 0, -1.68147865502512942, 0, 60.5332315809046591, 0, -201.77743860301553, 0, 107.614633921608283, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.420369663756282355, 0, 20.177743860301553, 0, -100.888719301507765, 0, 107.614633921608283, 0, -23.0602786974874892, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 0, 0, 0, -2.52221798253769413, 0, 0, 0, 0, 0, 0, -10.0888719301507765, 0, 33.6295731005025884, 0, 0, 0, 0, 0, 0, 0, 0, -15.1333078952261648, 0, 100.888719301507765, 0, -80.7109754412062121, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -10.0888719301507765, 0, 100.888719301507765, 0, -161.421950882412424, 0, 46.1205573949749784, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.52221798253769413, 0, 33.6295731005025884, 0, -80.7109754412062121, 0, 46.1205573949749784, 0, -5.12450637721944204, 0, + // j = 21/2, mj = -1/2 + 0, 0, 0, 0, -2.30245947330177705, 0, 0, 0, 0, 0, 0, -9.20983789320710822, 0, 30.6994596440236941, 0, 0, 0, 0, 0, 0, 0, 0, -13.8147568398106623, 0, 92.0983789320710822, 0, -73.6787031456568658, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -9.20983789320710822, 0, 92.0983789320710822, 0, -147.357406291313732, 0, 42.1021160832324947, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.30245947330177705, 0, 30.6994596440236941, 0, -73.6787031456568658, 0, 42.1021160832324947, 0, -4.67801289813694386, 0, + 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 21/2, mj = 1/2 + 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 0, 0, 0, -2.30245947330177705, 0, 0, 0, 0, 0, 0, -9.20983789320710822, 0, 30.6994596440236941, 0, 0, 0, 0, 0, 0, 0, 0, -13.8147568398106623, 0, 92.0983789320710822, 0, -73.6787031456568658, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -9.20983789320710822, 0, 92.0983789320710822, 0, -147.357406291313732, 0, 42.1021160832324947, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.30245947330177705, 0, 30.6994596440236941, 0, -73.6787031456568658, 0, 42.1021160832324947, 0, -4.67801289813694386, 0, + // j = 21/2, mj = 3/2 + 0, 0, 0, 0, -2.52221798253769413, 0, 0, 0, 0, 0, 0, -10.0888719301507765, 0, 33.6295731005025884, 0, 0, 0, 0, 0, 0, 0, 0, -15.1333078952261648, 0, 100.888719301507765, 0, -80.7109754412062121, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -10.0888719301507765, 0, 100.888719301507765, 0, -161.421950882412424, 0, 46.1205573949749784, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.52221798253769413, 0, 33.6295731005025884, 0, -80.7109754412062121, 0, 46.1205573949749784, 0, -5.12450637721944204, 0, + 0, 0.420369663756282355, 0, 0, 0, 0, 1.68147865502512942, 0, -20.177743860301553, 0, 0, 0, 0, 0, 0, 2.52221798253769413, 0, -60.5332315809046591, 0, 100.888719301507765, 0, 0, 0, 0, 0, 0, 0, 0, 1.68147865502512942, 0, -60.5332315809046591, 0, 201.77743860301553, 0, -107.614633921608283, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.420369663756282355, 0, -20.177743860301553, 0, 100.888719301507765, 0, -107.614633921608283, 0, 23.0602786974874892, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 21/2, mj = 5/2 + 0, 0.505221459107610719, 0, 0, 0, 0, 2.02088583643044288, 0, -24.2506300371653145, 0, 0, 0, 0, 0, 0, 3.03132875464566431, 0, -72.7518901114959435, 0, 121.253150185826573, 0, 0, 0, 0, 0, 0, 0, 0, 2.02088583643044288, 0, -72.7518901114959435, 0, 242.506300371653145, 0, -129.336693531548344, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.505221459107610719, 0, -24.2506300371653145, 0, 121.253150185826573, 0, -129.336693531548344, 0, 27.7150057567603594, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 0, 0, 0, 6.06265750929132863, 0, 0, 0, 0, 0, 0, 16.167086691443543, 0, -72.7518901114959435, 0, 0, 0, 0, 0, 0, 0, 0, 12.1253150185826573, 0, -121.253150185826573, 0, 145.503780222991887, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -24.2506300371653145, 0, 97.0025201486612581, 0, -55.4300115135207189, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.02088583643044288, 0, 24.2506300371653145, 0, -48.501260074330629, 0, 18.4766705045069063, 0, 0, 0, + // j = 21/2, mj = 7/2 + 0, 0, 0, 0, 8.02014202687155901, 0, 0, 0, 0, 0, 0, 21.387045404990824, 0, -96.2417043224587082, 0, 0, 0, 0, 0, 0, 0, 0, 16.040284053743118, 0, -160.40284053743118, 0, 192.483408644917416, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -32.0805681074862361, 0, 128.322272429944944, 0, -73.3270128171113967, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.673380675623853, 0, 32.0805681074862361, 0, -64.1611362149724721, 0, 24.4423376057037989, 0, 0, 0, + 0, -0.763823050178243716, 0, 0, 0, 0, -1.52764610035648743, 0, 32.0805681074862361, 0, 0, 0, 0, 0, 0, 0, 0, 32.0805681074862361, 0, -128.322272429944944, 0, 0, 0, 0, 0, 0, 0, 0, 1.52764610035648743, 0, -32.0805681074862361, 0, 0, 0, 85.5481816199632961, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.763823050178243716, 0, -32.0805681074862361, 0, 128.322272429944944, 0, -85.5481816199632961, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 21/2, mj = 9/2 + 0, -1.11812245558307874, 0, 0, 0, 0, -2.23624491116615748, 0, 46.9611431344893072, 0, 0, 0, 0, 0, 0, 0, 0, 46.9611431344893072, 0, -187.844572537957229, 0, 0, 0, 0, 0, 0, 0, 0, 2.23624491116615748, 0, -46.9611431344893072, 0, 0, 0, 125.229715025304819, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.11812245558307874, 0, -46.9611431344893072, 0, 187.844572537957229, 0, -125.229715025304819, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 0, 0, 0, -8.38591841687309056, 0, 0, 0, 0, 0, 0, 0, 0, 78.2685718908155119, 0, 0, 0, 0, 0, 0, 0, 0, 23.4805715672446536, 0, -78.2685718908155119, 0, -93.9222862689786143, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 13.4174694669969449, 0, -140.883429403467921, 0, 187.844572537957229, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1.67718368337461811, 0, 15.6537143781631024, 0, -18.7844572537957229, 0, 0, 0, 0, 0, + // j = 21/2, mj = 11/2 + 0, 0, 0, 0, -13.6941474306314551, 0, 0, 0, 0, 0, 0, 0, 0, 127.812042685893581, 0, 0, 0, 0, 0, 0, 0, 0, 38.3436128057680743, 0, -127.812042685893581, 0, -153.374451223072297, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 21.9106358890103282, 0, -230.061676834608446, 0, 306.748902446144595, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.73882948612629102, 0, 25.5624085371787162, 0, -30.6748902446144595, 0, 0, 0, 0, 0, + 0, 1.02706105729735913, 0, 0, 0, 0, -1.36941474306314551, 0, -32.8659538335154923, 0, 0, 0, 0, 0, 0, -4.79295160072100929, 0, 76.6872256115361487, 0, 76.6872256115361487, 0, 0, 0, 0, 0, 0, 0, 0, -1.36941474306314551, 0, 76.6872256115361487, 0, -255.624085371787162, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.02706105729735913, 0, -32.8659538335154923, 0, 76.6872256115361487, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 21/2, mj = 13/2 + 0, 1.89380701562144799, 0, 0, 0, 0, -2.52507602082859732, 0, -60.6018244998863357, 0, 0, 0, 0, 0, 0, -8.83776607290009063, 0, 141.40425716640145, 0, 141.40425716640145, 0, 0, 0, 0, 0, 0, 0, 0, -2.52507602082859732, 0, 141.40425716640145, 0, -471.347523888004833, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.89380701562144799, 0, -60.6018244998863357, 0, 141.40425716640145, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 0, 0, 0, 8.83776607290009063, 0, 0, 0, 0, 0, 0, -35.3510642916003625, 0, -47.1347523888004833, 0, 0, 0, 0, 0, 0, 0, 0, -17.6755321458001813, 0, 235.673761944002417, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 25.2507602082859732, 0, -141.40425716640145, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1.26253801041429866, 0, 6.73353605554292619, 0, 0, 0, 0, 0, 0, 0, + // j = 21/2, mj = 15/2 + 0, 0, 0, 0, 18.7477329620641734, 0, 0, 0, 0, 0, 0, -74.9909318482566936, 0, -99.9879091310089248, 0, 0, 0, 0, 0, 0, 0, 0, -37.4954659241283468, 0, 499.939545655044624, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 53.5649513201833526, 0, -299.963727393026774, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.67824756600916763, 0, 14.2839870187155607, 0, 0, 0, 0, 0, 0, 0, + 0, -1.19033225155963006, 0, 0, 0, 0, 7.14199350935778034, 0, 21.425980528073341, 0, 0, 0, 0, 0, 0, 0, 0, -149.981863696513387, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -7.14199350935778034, 0, 149.981863696513387, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.19033225155963006, 0, -21.425980528073341, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 21/2, mj = 17/2 + 0, -2.99560380741275319, 0, 0, 0, 0, 17.9736228444765191, 0, 53.9208685334295574, 0, 0, 0, 0, 0, 0, 0, 0, -377.446079734006901, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -17.9736228444765191, 0, 377.446079734006901, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.99560380741275319, 0, -53.9208685334295574, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 0, 0, 0, -6.74010856667869467, 0, 0, 0, 0, 0, 0, 62.9076799556678169, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -94.3615199335017254, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 26.9604342667147787, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.748900951853188297, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 21/2, mj = 19/2 + 0, 0, 0, 0, -21.3140947475175515, 0, 0, 0, 0, 0, 0, 198.931550976830481, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -298.397326465245721, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 85.2563789900702061, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.36823274972417239, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 1.1841163748620862, 0, 0, 0, 0, -14.2093964983450344, 0, 0, 0, 0, 0, 0, 0, 0, 29.8397326465245721, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -14.2093964983450344, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.1841163748620862, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 21/2, mj = 21/2 + 0, 5.42630291944221461, 0, 0, 0, 0, -65.1156350333065753, 0, 0, 0, 0, 0, 0, 0, 0, 136.742833569943808, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -65.1156350333065753, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 5.42630291944221461, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 21/2, mj = -21/2 + 0, 5.96893321138643607, 0, 0, 0, 0, -89.533998170796541, 0, 0, 0, 0, 0, 0, 0, 0, 250.695194878230315, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -179.067996341593082, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 29.8446660569321803, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.542630291944221461, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 0, 0, 0, -5.42630291944221461, 0, 0, 0, 0, 0, 0, 65.1156350333065753, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -136.742833569943808, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 65.1156350333065753, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -5.42630291944221461, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 21/2, mj = -19/2 + 0, 0, 0, 0, 24.8664438721038101, 0, 0, 0, 0, 0, 0, -298.397326465245721, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 626.634385577016015, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -298.397326465245721, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 24.8664438721038101, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 1.06570473737587758, 0, 0, 0, 0, -8.88087281146564647, 0, -21.3140947475175515, 0, 0, 0, 0, 0, 0, 4.97328877442076202, 0, 198.931550976830481, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 10.6570473737587758, 0, -298.397326465245721, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -4.14440731201730169, 0, 85.2563789900702061, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.11841163748620862, 0, -2.36823274972417239, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 21/2, mj = -17/2 + 0, -3.37005428333934733, 0, 0, 0, 0, 28.0837856944945611, 0, 67.4010856667869467, 0, 0, 0, 0, 0, 0, -15.7269199889169542, 0, -629.076799556678169, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -33.7005428333934733, 0, 943.615199335017254, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 13.1057666574307952, 0, -269.604342667147787, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.374450475926594148, 0, 7.48900951853188297, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 0, 0, 0, 8.98681142223825956, 0, 0, 0, 0, 0, 0, -53.9208685334295574, 0, -53.9208685334295574, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 377.446079734006901, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 53.9208685334295574, 0, -377.446079734006901, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -8.98681142223825956, 0, 53.9208685334295574, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 21/2, mj = -15/2 + 0, 0, 0, 0, -22.6163127796329711, 0, 0, 0, 0, 0, 0, 135.697876677797827, 0, 135.697876677797827, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -949.885136744584786, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -135.697876677797827, 0, 949.885136744584786, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 22.6163127796329711, 0, -135.697876677797827, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, -1.0415407201146763, 0, 0, 0, 0, 3.1246221603440289, 0, 37.4954659241283468, 0, 0, 0, 0, 0, 0, 6.2492443206880578, 0, -149.981863696513387, 0, -99.9879091310089248, 0, 0, 0, 0, 0, 0, 0, 0, -0.892749188669722543, 0, -74.9909318482566936, 0, 499.939545655044624, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.82703909745412139, 0, 107.129902640366705, 0, -299.963727393026774, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.148791531444953757, 0, -5.35649513201833526, 0, 14.2839870187155607, 0, 0, 0, 0, 0, 0, 0, + // j = 21/2, mj = -13/2 + 0, 2.20944151822502266, 0, 0, 0, 0, -6.62832455467506797, 0, -79.5398946561008156, 0, 0, 0, 0, 0, 0, -13.2566491093501359, 0, 318.159578624403263, 0, 212.106385749602175, 0, 0, 0, 0, 0, 0, 0, 0, 1.89380701562144799, 0, 159.079789312201631, 0, -1060.53192874801088, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 5.99705554946791864, 0, -227.256841874573759, 0, 636.319157248806525, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.315634502603574665, 0, 11.3628420937286879, 0, -30.3009122499431679, 0, 0, 0, 0, 0, 0, 0, + 0, 0, 0, 0, -9.46903507810723996, 0, 0, 0, 0, 0, 0, 12.6253801041429866, 0, 101.003040833143893, 0, 0, 0, 0, 0, 0, 0, 0, 44.1888303645004531, 0, -235.673761944002417, 0, -141.40425716640145, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 12.6253801041429866, 0, -235.673761944002417, 0, 471.347523888004833, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -9.46903507810723996, 0, 101.003040833143893, 0, -141.40425716640145, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 21/2, mj = -11/2 + 0, 0, 0, 0, 17.4600379740551053, 0, 0, 0, 0, 0, 0, -23.2800506320734737, 0, -186.24040505658779, 0, 0, 0, 0, 0, 0, 0, 0, -81.480177212257158, 0, 434.560945132038176, 0, 260.736567079222906, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -23.2800506320734737, 0, 434.560945132038176, 0, -869.121890264076352, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 17.4600379740551053, 0, -186.24040505658779, 0, 260.736567079222906, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 0.855884214414465945, 0, 0, 0, 0, 0.855884214414465945, 0, -41.0824422918943654, 0, 0, 0, 0, 0, 0, -2.39647580036050465, 0, 0, 0, 191.718064028840372, 0, 0, 0, 0, 0, 0, 0, 0, -3.76589054342365016, 0, 115.030838417304223, 0, -191.718064028840372, 0, -153.374451223072297, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1.19823790018025232, 0, 65.7319076670309846, 0, -345.092515251912669, 0, 306.748902446144595, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.171176842882893189, 0, -8.21648845837887307, 0, 38.3436128057680743, 0, -30.6748902446144595, 0, 0, 0, 0, 0, + // j = 21/2, mj = -9/2 + 0, -1.39765306947884843, 0, 0, 0, 0, -1.39765306947884843, 0, 67.0873473349847245, 0, 0, 0, 0, 0, 0, 3.9134285945407756, 0, 0, 0, -313.074287563262048, 0, 0, 0, 0, 0, 0, 0, 0, 6.14967350570693308, 0, -187.844572537957229, 0, 313.074287563262048, 0, 250.459430050609638, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.9567142972703878, 0, -107.339755735975559, 0, 563.533717613871686, 0, -500.918860101219276, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.279530613895769685, 0, 13.4174694669969449, 0, -62.6148575126524095, 0, 50.0918860101219276, 0, 0, 0, 0, 0, + 0, 0, 0, 0, 7.82685718908155119, 0, 0, 0, 0, 0, 0, 15.6537143781631024, 0, -109.576000647141717, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -109.576000647141717, 0, 262.98240155314012, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -15.6537143781631024, 0, 109.576000647141717, 0, 0, 0, -125.229715025304819, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -7.82685718908155119, 0, 109.576000647141717, 0, -262.98240155314012, 0, 125.229715025304819, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 21/2, mj = -7/2 + 0, 0, 0, 0, -11.4573457526736557, 0, 0, 0, 0, 0, 0, -22.9146915053473115, 0, 160.40284053743118, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 160.40284053743118, 0, -384.966817289834833, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 22.9146915053473115, 0, -160.40284053743118, 0, 0, 0, 183.317532042778492, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 11.4573457526736557, 0, -160.40284053743118, 0, 384.966817289834833, 0, -183.317532042778492, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, -0.572867287633682787, 0, 0, 0, 0, -2.10051338799017022, 0, 32.0805681074862361, 0, 0, 0, 0, 0, 0, -2.673380675623853, 0, 85.5481816199632961, 0, -192.483408644917416, 0, 0, 0, 0, 0, 0, 0, 0, -1.14573457526736557, 0, 64.1611362149724721, 0, -320.805681074862361, 0, 256.644544859889888, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.190955762544560929, 0, 0, 0, -64.1611362149724721, 0, 171.096363239926592, 0, -73.3270128171113967, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.190955762544560929, 0, -10.693522702495412, 0, 64.1611362149724721, 0, -85.5481816199632961, 0, 24.4423376057037989, 0, 0, 0, + // j = 21/2, mj = -5/2 + 0, 0.757832188661416079, 0, 0, 0, 0, 2.77871802509185895, 0, -42.4386025650393004, 0, 0, 0, 0, 0, 0, 3.53655021375327503, 0, -113.169606840104801, 0, 254.631615390235802, 0, 0, 0, 0, 0, 0, 0, 0, 1.51566437732283216, 0, -84.8772051300786008, 0, 424.386025650393004, 0, -339.508820520314403, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.25261072955380536, 0, 0, 0, 84.8772051300786008, 0, -226.339213680209602, 0, 97.0025201486612581, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.25261072955380536, 0, 14.1462008550131001, 0, -84.8772051300786008, 0, 113.169606840104801, 0, -32.334173382887086, 0, 0, 0, + 0, 0, 0, 0, -4.54699313196849647, 0, 0, 0, 0, 0, 0, -18.1879725278739859, 0, 72.7518901114959435, 0, 0, 0, 0, 0, 0, 0, 0, -27.2819587918109788, 0, 218.255670334487831, 0, -218.255670334487831, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -18.1879725278739859, 0, 218.255670334487831, 0, -436.511340668975661, 0, 166.290034540562157, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -4.54699313196849647, 0, 72.7518901114959435, 0, -218.255670334487831, 0, 166.290034540562157, 0, -27.7150057567603594, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 21/2, mj = -3/2 + 0, 0, 0, 0, 5.46480562883167061, 0, 0, 0, 0, 0, 0, 21.8592225153266825, 0, -87.4368900613067298, 0, 0, 0, 0, 0, 0, 0, 0, 32.7888337729900237, 0, -262.310670183920189, 0, 262.310670183920189, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 21.8592225153266825, 0, -262.310670183920189, 0, 524.621340367840379, 0, -199.85574871155824, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 5.46480562883167061, 0, -87.4368900613067298, 0, 262.310670183920189, 0, -199.85574871155824, 0, 33.3092914519263733, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 0.210184831878141177, 0, 0, 0, 0, 1.05092415939070589, 0, -12.6110899126884706, 0, 0, 0, 0, 0, 0, 2.10184831878141177, 0, -50.4443596507538826, 0, 84.073932751256471, 0, 0, 0, 0, 0, 0, 0, 0, 2.10184831878141177, 0, -75.6665394761308239, 0, 252.221798253769413, 0, -134.518292402010354, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.05092415939070589, 0, -50.4443596507538826, 0, 252.221798253769413, 0, -269.036584804020707, 0, 57.650696743718723, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.210184831878141177, 0, -12.6110899126884706, 0, 84.073932751256471, 0, -134.518292402010354, 0, 57.650696743718723, 0, -5.12450637721944204, 0, + // j = 21/2, mj = -1/2 + 0, -0.230245947330177705, 0, 0, 0, 0, -1.15122973665088853, 0, 13.8147568398106623, 0, 0, 0, 0, 0, 0, -2.30245947330177705, 0, 55.2590273592426493, 0, -92.0983789320710822, 0, 0, 0, 0, 0, 0, 0, 0, -2.30245947330177705, 0, 82.888541038863974, 0, -276.295136796213247, 0, 147.357406291313732, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1.15122973665088853, 0, 55.2590273592426493, 0, -276.295136796213247, 0, 294.714812582627463, 0, -63.1531741248487421, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.230245947330177705, 0, 13.8147568398106623, 0, -92.0983789320710822, 0, 147.357406291313732, 0, -63.1531741248487421, 0, 5.61361547776433263, 0, + 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 21/2, mj = 1/2 + 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 0.230245947330177705, 0, 0, 0, 0, 1.15122973665088853, 0, -13.8147568398106623, 0, 0, 0, 0, 0, 0, 2.30245947330177705, 0, -55.2590273592426493, 0, 92.0983789320710822, 0, 0, 0, 0, 0, 0, 0, 0, 2.30245947330177705, 0, -82.888541038863974, 0, 276.295136796213247, 0, -147.357406291313732, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.15122973665088853, 0, -55.2590273592426493, 0, 276.295136796213247, 0, -294.714812582627463, 0, 63.1531741248487421, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.230245947330177705, 0, -13.8147568398106623, 0, 92.0983789320710822, 0, -147.357406291313732, 0, 63.1531741248487421, 0, -5.61361547776433263, 0, + // j = 21/2, mj = 3/2 + 0, -0.210184831878141177, 0, 0, 0, 0, -1.05092415939070589, 0, 12.6110899126884706, 0, 0, 0, 0, 0, 0, -2.10184831878141177, 0, 50.4443596507538826, 0, -84.073932751256471, 0, 0, 0, 0, 0, 0, 0, 0, -2.10184831878141177, 0, 75.6665394761308239, 0, -252.221798253769413, 0, 134.518292402010354, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1.05092415939070589, 0, 50.4443596507538826, 0, -252.221798253769413, 0, 269.036584804020707, 0, -57.650696743718723, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.210184831878141177, 0, 12.6110899126884706, 0, -84.073932751256471, 0, 134.518292402010354, 0, -57.650696743718723, 0, 5.12450637721944204, 0, + 0, 0, 0, 0, 5.46480562883167061, 0, 0, 0, 0, 0, 0, 21.8592225153266825, 0, -87.4368900613067298, 0, 0, 0, 0, 0, 0, 0, 0, 32.7888337729900237, 0, -262.310670183920189, 0, 262.310670183920189, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 21.8592225153266825, 0, -262.310670183920189, 0, 524.621340367840379, 0, -199.85574871155824, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 5.46480562883167061, 0, -87.4368900613067298, 0, 262.310670183920189, 0, -199.85574871155824, 0, 33.3092914519263733, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 21/2, mj = 5/2 + 0, 0, 0, 0, -4.54699313196849647, 0, 0, 0, 0, 0, 0, -18.1879725278739859, 0, 72.7518901114959435, 0, 0, 0, 0, 0, 0, 0, 0, -27.2819587918109788, 0, 218.255670334487831, 0, -218.255670334487831, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -18.1879725278739859, 0, 218.255670334487831, 0, -436.511340668975661, 0, 166.290034540562157, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -4.54699313196849647, 0, 72.7518901114959435, 0, -218.255670334487831, 0, 166.290034540562157, 0, -27.7150057567603594, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, -0.757832188661416079, 0, 0, 0, 0, -2.77871802509185895, 0, 42.4386025650393004, 0, 0, 0, 0, 0, 0, -3.53655021375327503, 0, 113.169606840104801, 0, -254.631615390235802, 0, 0, 0, 0, 0, 0, 0, 0, -1.51566437732283216, 0, 84.8772051300786008, 0, -424.386025650393004, 0, 339.508820520314403, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.25261072955380536, 0, 0, 0, -84.8772051300786008, 0, 226.339213680209602, 0, -97.0025201486612581, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.25261072955380536, 0, -14.1462008550131001, 0, 84.8772051300786008, 0, -113.169606840104801, 0, 32.334173382887086, 0, 0, 0, + // j = 21/2, mj = 7/2 + 0, 0.572867287633682787, 0, 0, 0, 0, 2.10051338799017022, 0, -32.0805681074862361, 0, 0, 0, 0, 0, 0, 2.673380675623853, 0, -85.5481816199632961, 0, 192.483408644917416, 0, 0, 0, 0, 0, 0, 0, 0, 1.14573457526736557, 0, -64.1611362149724721, 0, 320.805681074862361, 0, -256.644544859889888, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.190955762544560929, 0, 0, 0, 64.1611362149724721, 0, -171.096363239926592, 0, 73.3270128171113967, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.190955762544560929, 0, 10.693522702495412, 0, -64.1611362149724721, 0, 85.5481816199632961, 0, -24.4423376057037989, 0, 0, 0, + 0, 0, 0, 0, -11.4573457526736557, 0, 0, 0, 0, 0, 0, -22.9146915053473115, 0, 160.40284053743118, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 160.40284053743118, 0, -384.966817289834833, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 22.9146915053473115, 0, -160.40284053743118, 0, 0, 0, 183.317532042778492, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 11.4573457526736557, 0, -160.40284053743118, 0, 384.966817289834833, 0, -183.317532042778492, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 21/2, mj = 9/2 + 0, 0, 0, 0, 7.82685718908155119, 0, 0, 0, 0, 0, 0, 15.6537143781631024, 0, -109.576000647141717, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -109.576000647141717, 0, 262.98240155314012, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -15.6537143781631024, 0, 109.576000647141717, 0, 0, 0, -125.229715025304819, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -7.82685718908155119, 0, 109.576000647141717, 0, -262.98240155314012, 0, 125.229715025304819, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 1.39765306947884843, 0, 0, 0, 0, 1.39765306947884843, 0, -67.0873473349847245, 0, 0, 0, 0, 0, 0, -3.9134285945407756, 0, 0, 0, 313.074287563262048, 0, 0, 0, 0, 0, 0, 0, 0, -6.14967350570693308, 0, 187.844572537957229, 0, -313.074287563262048, 0, -250.459430050609638, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1.9567142972703878, 0, 107.339755735975559, 0, -563.533717613871686, 0, 500.918860101219276, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.279530613895769685, 0, -13.4174694669969449, 0, 62.6148575126524095, 0, -50.0918860101219276, 0, 0, 0, 0, 0, + // j = 21/2, mj = 11/2 + 0, -0.855884214414465945, 0, 0, 0, 0, -0.855884214414465945, 0, 41.0824422918943654, 0, 0, 0, 0, 0, 0, 2.39647580036050465, 0, 0, 0, -191.718064028840372, 0, 0, 0, 0, 0, 0, 0, 0, 3.76589054342365016, 0, -115.030838417304223, 0, 191.718064028840372, 0, 153.374451223072297, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.19823790018025232, 0, -65.7319076670309846, 0, 345.092515251912669, 0, -306.748902446144595, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.171176842882893189, 0, 8.21648845837887307, 0, -38.3436128057680743, 0, 30.6748902446144595, 0, 0, 0, 0, 0, + 0, 0, 0, 0, 17.4600379740551053, 0, 0, 0, 0, 0, 0, -23.2800506320734737, 0, -186.24040505658779, 0, 0, 0, 0, 0, 0, 0, 0, -81.480177212257158, 0, 434.560945132038176, 0, 260.736567079222906, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -23.2800506320734737, 0, 434.560945132038176, 0, -869.121890264076352, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 17.4600379740551053, 0, -186.24040505658779, 0, 260.736567079222906, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 21/2, mj = 13/2 + 0, 0, 0, 0, -9.46903507810723996, 0, 0, 0, 0, 0, 0, 12.6253801041429866, 0, 101.003040833143893, 0, 0, 0, 0, 0, 0, 0, 0, 44.1888303645004531, 0, -235.673761944002417, 0, -141.40425716640145, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 12.6253801041429866, 0, -235.673761944002417, 0, 471.347523888004833, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -9.46903507810723996, 0, 101.003040833143893, 0, -141.40425716640145, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, -2.20944151822502266, 0, 0, 0, 0, 6.62832455467506797, 0, 79.5398946561008156, 0, 0, 0, 0, 0, 0, 13.2566491093501359, 0, -318.159578624403263, 0, -212.106385749602175, 0, 0, 0, 0, 0, 0, 0, 0, -1.89380701562144799, 0, -159.079789312201631, 0, 1060.53192874801088, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -5.99705554946791864, 0, 227.256841874573759, 0, -636.319157248806525, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.315634502603574665, 0, -11.3628420937286879, 0, 30.3009122499431679, 0, 0, 0, 0, 0, 0, 0, + // j = 21/2, mj = 15/2 + 0, 1.0415407201146763, 0, 0, 0, 0, -3.1246221603440289, 0, -37.4954659241283468, 0, 0, 0, 0, 0, 0, -6.2492443206880578, 0, 149.981863696513387, 0, 99.9879091310089248, 0, 0, 0, 0, 0, 0, 0, 0, 0.892749188669722543, 0, 74.9909318482566936, 0, -499.939545655044624, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.82703909745412139, 0, -107.129902640366705, 0, 299.963727393026774, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.148791531444953757, 0, 5.35649513201833526, 0, -14.2839870187155607, 0, 0, 0, 0, 0, 0, 0, + 0, 0, 0, 0, -22.6163127796329711, 0, 0, 0, 0, 0, 0, 135.697876677797827, 0, 135.697876677797827, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -949.885136744584786, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -135.697876677797827, 0, 949.885136744584786, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 22.6163127796329711, 0, -135.697876677797827, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 21/2, mj = 17/2 + 0, 0, 0, 0, 8.98681142223825956, 0, 0, 0, 0, 0, 0, -53.9208685334295574, 0, -53.9208685334295574, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 377.446079734006901, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 53.9208685334295574, 0, -377.446079734006901, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -8.98681142223825956, 0, 53.9208685334295574, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 3.37005428333934733, 0, 0, 0, 0, -28.0837856944945611, 0, -67.4010856667869467, 0, 0, 0, 0, 0, 0, 15.7269199889169542, 0, 629.076799556678169, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 33.7005428333934733, 0, -943.615199335017254, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -13.1057666574307952, 0, 269.604342667147787, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.374450475926594148, 0, -7.48900951853188297, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 21/2, mj = 19/2 + 0, -1.06570473737587758, 0, 0, 0, 0, 8.88087281146564647, 0, 21.3140947475175515, 0, 0, 0, 0, 0, 0, -4.97328877442076202, 0, -198.931550976830481, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -10.6570473737587758, 0, 298.397326465245721, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 4.14440731201730169, 0, -85.2563789900702061, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.11841163748620862, 0, 2.36823274972417239, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 0, 0, 0, 24.8664438721038101, 0, 0, 0, 0, 0, 0, -298.397326465245721, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 626.634385577016015, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -298.397326465245721, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 24.8664438721038101, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 21/2, mj = 21/2 + 0, 0, 0, 0, -5.42630291944221461, 0, 0, 0, 0, 0, 0, 65.1156350333065753, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -136.742833569943808, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 65.1156350333065753, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -5.42630291944221461, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, -5.96893321138643607, 0, 0, 0, 0, 89.533998170796541, 0, 0, 0, 0, 0, 0, 0, 0, -250.695194878230315, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 179.067996341593082, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -29.8446660569321803, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.542630291944221461, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 23/2, mj = -23/2 + 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, -6.10308329187281232, 0, 0, 0, 0, 91.5462493780921848, 0, 0, 0, 0, 0, 0, 0, 0, -256.329498258658117, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 183.09249875618437, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -30.5154164593640616, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.554825753806619302, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 23/2, mj = -21/2 + 0, -1.27258083654638245, 0, 0, 0, 0, 19.0887125481957368, 0, 0, 0, 0, 0, 0, 0, 0, -53.4483951349480631, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 38.1774250963914736, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -6.36290418273191227, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.115689166958762041, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 0, 0, 0, -25.4516167309276491, 0, 0, 0, 0, 0, 0, 305.419400771131789, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -641.380741619376757, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 305.419400771131789, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -25.4516167309276491, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 23/2, mj = -19/2 + 0, 0, 0, 0, -7.67395118221990013, 0, 0, 0, 0, 0, 0, 92.0874141866388015, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -193.383569791941483, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 92.0874141866388015, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -7.67395118221990013, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 3.45327803199895506, 0, 0, 0, 0, -28.7773169333246255, 0, -69.0655606399791011, 0, 0, 0, 0, 0, 0, 16.1152974826617903, 0, 644.611899306471611, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 34.5327803199895506, 0, -966.917848959707416, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -13.4294145688848252, 0, 276.262242559916405, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.383697559110995006, 0, -7.67395118221990013, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 23/2, mj = -17/2 + 0, 1.30521641151882637, 0, 0, 0, 0, -10.876803429323553, 0, -26.1043282303765273, 0, 0, 0, 0, 0, 0, 6.09100992042118971, 0, 243.640396816847588, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 13.0521641151882637, 0, -365.460595225271382, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -5.07584160035099142, 0, 104.417312921506109, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.145024045724314041, 0, -2.90048091448628081, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 0, 0, 0, 23.2038473158902465, 0, 0, 0, 0, 0, 0, -139.223083895341479, 0, -139.223083895341479, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 974.561587267390353, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 139.223083895341479, 0, -974.561587267390353, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -23.2038473158902465, 0, 139.223083895341479, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 23/2, mj = -15/2 + 0, 0, 0, 0, 10.3770759875713254, 0, 0, 0, 0, 0, 0, -62.2624559254279527, 0, -62.2624559254279527, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 435.837191477995669, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 62.2624559254279527, 0, -435.837191477995669, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -10.3770759875713254, 0, 62.2624559254279527, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, -2.26998537228122744, 0, 0, 0, 0, 6.80995611684368233, 0, 81.7194734021241879, 0, 0, 0, 0, 0, 0, 13.6199122336873647, 0, -326.877893608496752, 0, -217.918595738997834, 0, 0, 0, 0, 0, 0, 0, 0, -1.94570174766962352, 0, -163.438946804248376, 0, 1089.59297869498917, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -6.16138886762047449, 0, 233.484209720354823, 0, -653.755787216993503, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.32428362461160392, 0, -11.6742104860177411, 0, 31.1312279627139763, 0, 0, 0, 0, 0, 0, 0, + // j = 23/2, mj = -13/2 + 0, -1.16447792575524938, 0, 0, 0, 0, 3.49343377726574814, 0, 41.9212053271889777, 0, 0, 0, 0, 0, 0, 6.98686755453149629, 0, -167.684821308755911, 0, -111.789880872503941, 0, 0, 0, 0, 0, 0, 0, 0, -0.998123936361642327, 0, -83.8424106543779555, 0, 558.949404362519703, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -3.16072579847853403, 0, 119.774872363397079, 0, -335.369642617511822, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.166353989393607054, 0, -5.98874361816985396, 0, 15.9699829817862772, 0, 0, 0, 0, 0, 0, 0, + 0, 0, 0, 0, -17.9662308545095619, 0, 0, 0, 0, 0, 0, 23.9549744726794158, 0, 191.639795781435327, 0, 0, 0, 0, 0, 0, 0, 0, 83.8424106543779555, 0, -447.159523490015762, 0, -268.295714094009457, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 23.9549744726794158, 0, -447.159523490015762, 0, 894.319046980031525, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -17.9662308545095619, 0, 191.639795781435327, 0, -268.295714094009457, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 23/2, mj = -11/2 + 0, 0, 0, 0, -10.3728082201740557, 0, 0, 0, 0, 0, 0, 13.8304109602320742, 0, 110.643287681856594, 0, 0, 0, 0, 0, 0, 0, 0, 48.4064383608122598, 0, -258.167671257665386, 0, -154.900602754599231, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 13.8304109602320742, 0, -258.167671257665386, 0, 516.335342515330771, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -10.3728082201740557, 0, 110.643287681856594, 0, -154.900602754599231, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 1.44066780835750773, 0, 0, 0, 0, 1.44066780835750773, 0, -69.1520548011603712, 0, 0, 0, 0, 0, 0, -4.03386986340102165, 0, 0, 0, 322.709589072081732, 0, 0, 0, 0, 0, 0, 0, 0, -6.33893835677303403, 0, 193.625753443249039, 0, -322.709589072081732, 0, -258.167671257665386, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.01693493170051083, 0, 110.643287681856594, 0, -580.877260329747118, 0, 516.335342515330771, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.288133561671501547, 0, -13.8304109602320742, 0, 64.5419178144163464, 0, -51.6335342515330771, 0, 0, 0, 0, 0, + // j = 23/2, mj = -9/2 + 0, 0.924460610246778137, 0, 0, 0, 0, 0.924460610246778137, 0, -44.3741092918453506, 0, 0, 0, 0, 0, 0, -2.58848970869097878, 0, 0, 0, 207.079176695278303, 0, 0, 0, 0, 0, 0, 0, 0, -4.0676266850858238, 0, 124.247506017166982, 0, -207.079176695278303, 0, -165.663341356222642, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1.29424485434548939, 0, 70.998574866952561, 0, -372.742518051500945, 0, 331.326682712445284, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.184892122049355627, 0, -8.87482185836907012, 0, 41.4158353390556606, 0, -33.1326682712445284, 0, 0, 0, 0, 0, + 0, 0, 0, 0, 11.8330958111587602, 0, 0, 0, 0, 0, 0, 23.6661916223175203, 0, -165.663341356222642, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -165.663341356222642, 0, 397.592019254934341, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -23.6661916223175203, 0, 165.663341356222642, 0, 0, 0, -189.329532978540163, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -11.8330958111587602, 0, 165.663341356222642, 0, -397.592019254934341, 0, 189.329532978540163, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 23/2, mj = -7/2 + 0, 0, 0, 0, 8.36726229050048951, 0, 0, 0, 0, 0, 0, 16.734524581000979, 0, -117.141672067006853, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -117.141672067006853, 0, 281.140012960816447, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -16.734524581000979, 0, 117.141672067006853, 0, 0, 0, -133.876196648007832, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -8.36726229050048951, 0, 117.141672067006853, 0, -281.140012960816447, 0, 133.876196648007832, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, -0.784430839734420891, 0, 0, 0, 0, -2.87624641235954327, 0, 43.9281270251275699, 0, 0, 0, 0, 0, 0, -3.66067725209396416, 0, 117.141672067006853, 0, -263.568762150765419, 0, 0, 0, 0, 0, 0, 0, 0, -1.56886167946884178, 0, 87.8562540502551398, 0, -439.281270251275699, 0, 351.425016201020559, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.261476946578140297, 0, 0, 0, -87.8562540502551398, 0, 234.283344134013706, 0, -100.407147486005874, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.261476946578140297, 0, -14.6427090083758566, 0, 87.8562540502551398, 0, -117.141672067006853, 0, 33.469049162001958, 0, 0, 0, + // j = 23/2, mj = -5/2 + 0, -0.607617515708582275, 0, 0, 0, 0, -2.22793089093146834, 0, 34.0265808796806074, 0, 0, 0, 0, 0, 0, -2.83554840664005062, 0, 90.7375490124816198, 0, -204.159485278083644, 0, 0, 0, 0, 0, 0, 0, 0, -1.21523503141716455, 0, 68.0531617593612148, 0, -340.265808796806074, 0, 272.212647037444859, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.202539171902860758, 0, 0, 0, -68.0531617593612148, 0, 181.47509802496324, 0, -77.7750420106985312, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.202539171902860758, 0, -11.3421936265602025, 0, 68.0531617593612148, 0, -90.7375490124816198, 0, 25.9250140035661771, 0, 0, 0, + 0, 0, 0, 0, -5.67109681328010124, 0, 0, 0, 0, 0, 0, -22.6843872531204049, 0, 90.7375490124816198, 0, 0, 0, 0, 0, 0, 0, 0, -34.0265808796806074, 0, 272.212647037444859, 0, -272.212647037444859, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -22.6843872531204049, 0, 272.212647037444859, 0, -544.425294074889719, 0, 207.400112028529417, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -5.67109681328010124, 0, 90.7375490124816198, 0, -272.212647037444859, 0, 207.400112028529417, 0, -34.5666853380882361, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 23/2, mj = -3/2 + 0, 0, 0, 0, -4.79295160072100929, 0, 0, 0, 0, 0, 0, -19.1718064028840372, 0, 76.6872256115361487, 0, 0, 0, 0, 0, 0, 0, 0, -28.7577096043260558, 0, 230.061676834608446, 0, -230.061676834608446, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -19.1718064028840372, 0, 230.061676834608446, 0, -460.123353669216892, 0, 175.285087112082626, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -4.79295160072100929, 0, 76.6872256115361487, 0, -230.061676834608446, 0, 175.285087112082626, 0, -29.2141811853471043, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 0.239647580036050465, 0, 0, 0, 0, 1.19823790018025232, 0, -14.3788548021630279, 0, 0, 0, 0, 0, 0, 2.39647580036050465, 0, -57.5154192086521115, 0, 95.8590320144201859, 0, 0, 0, 0, 0, 0, 0, 0, 2.39647580036050465, 0, -86.2731288129781673, 0, 287.577096043260558, 0, -153.374451223072297, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.19823790018025232, 0, -57.5154192086521115, 0, 287.577096043260558, 0, -306.748902446144595, 0, 65.7319076670309846, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.239647580036050465, 0, -14.3788548021630279, 0, 95.8590320144201859, 0, -153.374451223072297, 0, 65.7319076670309846, 0, -5.84283623706942085, 0, + // j = 23/2, mj = -1/2 + 0, 0.220443711424950199, 0, 0, 0, 0, 1.10221855712475099, 0, -13.2266226854970119, 0, 0, 0, 0, 0, 0, 2.20443711424950199, 0, -52.9064907419880478, 0, 88.1774845699800796, 0, 0, 0, 0, 0, 0, 0, 0, 2.20443711424950199, 0, -79.3597361129820716, 0, 264.532453709940239, 0, -141.083975311968127, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.10221855712475099, 0, -52.9064907419880478, 0, 264.532453709940239, 0, -282.167950623936255, 0, 60.4645608479863403, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.220443711424950199, 0, -13.2266226854970119, 0, 88.1774845699800796, 0, -141.083975311968127, 0, 60.4645608479863403, 0, -5.37462763093211914, 0, + 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 23/2, mj = 1/2 + 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 0.220443711424950199, 0, 0, 0, 0, 1.10221855712475099, 0, -13.2266226854970119, 0, 0, 0, 0, 0, 0, 2.20443711424950199, 0, -52.9064907419880478, 0, 88.1774845699800796, 0, 0, 0, 0, 0, 0, 0, 0, 2.20443711424950199, 0, -79.3597361129820716, 0, 264.532453709940239, 0, -141.083975311968127, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.10221855712475099, 0, -52.9064907419880478, 0, 264.532453709940239, 0, -282.167950623936255, 0, 60.4645608479863403, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.220443711424950199, 0, -13.2266226854970119, 0, 88.1774845699800796, 0, -141.083975311968127, 0, 60.4645608479863403, 0, -5.37462763093211914, 0, + // j = 23/2, mj = 3/2 + 0, 0.239647580036050465, 0, 0, 0, 0, 1.19823790018025232, 0, -14.3788548021630279, 0, 0, 0, 0, 0, 0, 2.39647580036050465, 0, -57.5154192086521115, 0, 95.8590320144201859, 0, 0, 0, 0, 0, 0, 0, 0, 2.39647580036050465, 0, -86.2731288129781673, 0, 287.577096043260558, 0, -153.374451223072297, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.19823790018025232, 0, -57.5154192086521115, 0, 287.577096043260558, 0, -306.748902446144595, 0, 65.7319076670309846, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.239647580036050465, 0, -14.3788548021630279, 0, 95.8590320144201859, 0, -153.374451223072297, 0, 65.7319076670309846, 0, -5.84283623706942085, 0, + 0, 0, 0, 0, 4.79295160072100929, 0, 0, 0, 0, 0, 0, 19.1718064028840372, 0, -76.6872256115361487, 0, 0, 0, 0, 0, 0, 0, 0, 28.7577096043260558, 0, -230.061676834608446, 0, 230.061676834608446, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 19.1718064028840372, 0, -230.061676834608446, 0, 460.123353669216892, 0, -175.285087112082626, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 4.79295160072100929, 0, -76.6872256115361487, 0, 230.061676834608446, 0, -175.285087112082626, 0, 29.2141811853471043, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 23/2, mj = 5/2 + 0, 0, 0, 0, 5.67109681328010124, 0, 0, 0, 0, 0, 0, 22.6843872531204049, 0, -90.7375490124816198, 0, 0, 0, 0, 0, 0, 0, 0, 34.0265808796806074, 0, -272.212647037444859, 0, 272.212647037444859, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 22.6843872531204049, 0, -272.212647037444859, 0, 544.425294074889719, 0, -207.400112028529417, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 5.67109681328010124, 0, -90.7375490124816198, 0, 272.212647037444859, 0, -207.400112028529417, 0, 34.5666853380882361, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, -0.607617515708582275, 0, 0, 0, 0, -2.22793089093146834, 0, 34.0265808796806074, 0, 0, 0, 0, 0, 0, -2.83554840664005062, 0, 90.7375490124816198, 0, -204.159485278083644, 0, 0, 0, 0, 0, 0, 0, 0, -1.21523503141716455, 0, 68.0531617593612148, 0, -340.265808796806074, 0, 272.212647037444859, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.202539171902860758, 0, 0, 0, -68.0531617593612148, 0, 181.47509802496324, 0, -77.7750420106985312, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.202539171902860758, 0, -11.3421936265602025, 0, 68.0531617593612148, 0, -90.7375490124816198, 0, 25.9250140035661771, 0, 0, 0, + // j = 23/2, mj = 7/2 + 0, -0.784430839734420891, 0, 0, 0, 0, -2.87624641235954327, 0, 43.9281270251275699, 0, 0, 0, 0, 0, 0, -3.66067725209396416, 0, 117.141672067006853, 0, -263.568762150765419, 0, 0, 0, 0, 0, 0, 0, 0, -1.56886167946884178, 0, 87.8562540502551398, 0, -439.281270251275699, 0, 351.425016201020559, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.261476946578140297, 0, 0, 0, -87.8562540502551398, 0, 234.283344134013706, 0, -100.407147486005874, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.261476946578140297, 0, -14.6427090083758566, 0, 87.8562540502551398, 0, -117.141672067006853, 0, 33.469049162001958, 0, 0, 0, + 0, 0, 0, 0, -8.36726229050048951, 0, 0, 0, 0, 0, 0, -16.734524581000979, 0, 117.141672067006853, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 117.141672067006853, 0, -281.140012960816447, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 16.734524581000979, 0, -117.141672067006853, 0, 0, 0, 133.876196648007832, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 8.36726229050048951, 0, -117.141672067006853, 0, 281.140012960816447, 0, -133.876196648007832, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 23/2, mj = 9/2 + 0, 0, 0, 0, -11.8330958111587602, 0, 0, 0, 0, 0, 0, -23.6661916223175203, 0, 165.663341356222642, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 165.663341356222642, 0, -397.592019254934341, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 23.6661916223175203, 0, -165.663341356222642, 0, 0, 0, 189.329532978540163, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 11.8330958111587602, 0, -165.663341356222642, 0, 397.592019254934341, 0, -189.329532978540163, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 0.924460610246778137, 0, 0, 0, 0, 0.924460610246778137, 0, -44.3741092918453506, 0, 0, 0, 0, 0, 0, -2.58848970869097878, 0, 0, 0, 207.079176695278303, 0, 0, 0, 0, 0, 0, 0, 0, -4.0676266850858238, 0, 124.247506017166982, 0, -207.079176695278303, 0, -165.663341356222642, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1.29424485434548939, 0, 70.998574866952561, 0, -372.742518051500945, 0, 331.326682712445284, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.184892122049355627, 0, -8.87482185836907012, 0, 41.4158353390556606, 0, -33.1326682712445284, 0, 0, 0, 0, 0, + // j = 23/2, mj = 11/2 + 0, 1.44066780835750773, 0, 0, 0, 0, 1.44066780835750773, 0, -69.1520548011603712, 0, 0, 0, 0, 0, 0, -4.03386986340102165, 0, 0, 0, 322.709589072081732, 0, 0, 0, 0, 0, 0, 0, 0, -6.33893835677303403, 0, 193.625753443249039, 0, -322.709589072081732, 0, -258.167671257665386, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.01693493170051083, 0, 110.643287681856594, 0, -580.877260329747118, 0, 516.335342515330771, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.288133561671501547, 0, -13.8304109602320742, 0, 64.5419178144163464, 0, -51.6335342515330771, 0, 0, 0, 0, 0, + 0, 0, 0, 0, 10.3728082201740557, 0, 0, 0, 0, 0, 0, -13.8304109602320742, 0, -110.643287681856594, 0, 0, 0, 0, 0, 0, 0, 0, -48.4064383608122598, 0, 258.167671257665386, 0, 154.900602754599231, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -13.8304109602320742, 0, 258.167671257665386, 0, -516.335342515330771, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 10.3728082201740557, 0, -110.643287681856594, 0, 154.900602754599231, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 23/2, mj = 13/2 + 0, 0, 0, 0, 17.9662308545095619, 0, 0, 0, 0, 0, 0, -23.9549744726794158, 0, -191.639795781435327, 0, 0, 0, 0, 0, 0, 0, 0, -83.8424106543779555, 0, 447.159523490015762, 0, 268.295714094009457, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -23.9549744726794158, 0, 447.159523490015762, 0, -894.319046980031525, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 17.9662308545095619, 0, -191.639795781435327, 0, 268.295714094009457, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, -1.16447792575524938, 0, 0, 0, 0, 3.49343377726574814, 0, 41.9212053271889777, 0, 0, 0, 0, 0, 0, 6.98686755453149629, 0, -167.684821308755911, 0, -111.789880872503941, 0, 0, 0, 0, 0, 0, 0, 0, -0.998123936361642327, 0, -83.8424106543779555, 0, 558.949404362519703, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -3.16072579847853403, 0, 119.774872363397079, 0, -335.369642617511822, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.166353989393607054, 0, -5.98874361816985396, 0, 15.9699829817862772, 0, 0, 0, 0, 0, 0, 0, + // j = 23/2, mj = 15/2 + 0, -2.26998537228122744, 0, 0, 0, 0, 6.80995611684368233, 0, 81.7194734021241879, 0, 0, 0, 0, 0, 0, 13.6199122336873647, 0, -326.877893608496752, 0, -217.918595738997834, 0, 0, 0, 0, 0, 0, 0, 0, -1.94570174766962352, 0, -163.438946804248376, 0, 1089.59297869498917, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -6.16138886762047449, 0, 233.484209720354823, 0, -653.755787216993503, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.32428362461160392, 0, -11.6742104860177411, 0, 31.1312279627139763, 0, 0, 0, 0, 0, 0, 0, + 0, 0, 0, 0, -10.3770759875713254, 0, 0, 0, 0, 0, 0, 62.2624559254279527, 0, 62.2624559254279527, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -435.837191477995669, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -62.2624559254279527, 0, 435.837191477995669, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 10.3770759875713254, 0, -62.2624559254279527, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 23/2, mj = 17/2 + 0, 0, 0, 0, -23.2038473158902465, 0, 0, 0, 0, 0, 0, 139.223083895341479, 0, 139.223083895341479, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -974.561587267390353, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -139.223083895341479, 0, 974.561587267390353, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 23.2038473158902465, 0, -139.223083895341479, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 1.30521641151882637, 0, 0, 0, 0, -10.876803429323553, 0, -26.1043282303765273, 0, 0, 0, 0, 0, 0, 6.09100992042118971, 0, 243.640396816847588, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 13.0521641151882637, 0, -365.460595225271382, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -5.07584160035099142, 0, 104.417312921506109, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.145024045724314041, 0, -2.90048091448628081, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 23/2, mj = 19/2 + 0, 3.45327803199895506, 0, 0, 0, 0, -28.7773169333246255, 0, -69.0655606399791011, 0, 0, 0, 0, 0, 0, 16.1152974826617903, 0, 644.611899306471611, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 34.5327803199895506, 0, -966.917848959707416, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -13.4294145688848252, 0, 276.262242559916405, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.383697559110995006, 0, -7.67395118221990013, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 0, 0, 0, 7.67395118221990013, 0, 0, 0, 0, 0, 0, -92.0874141866388015, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 193.383569791941483, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -92.0874141866388015, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 7.67395118221990013, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 23/2, mj = 21/2 + 0, 0, 0, 0, 25.4516167309276491, 0, 0, 0, 0, 0, 0, -305.419400771131789, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 641.380741619376757, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -305.419400771131789, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 25.4516167309276491, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, -1.27258083654638245, 0, 0, 0, 0, 19.0887125481957368, 0, 0, 0, 0, 0, 0, 0, 0, -53.4483951349480631, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 38.1774250963914736, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -6.36290418273191227, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.115689166958762041, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 23/2, mj = 23/2 + 0, -6.10308329187281232, 0, 0, 0, 0, 91.5462493780921848, 0, 0, 0, 0, 0, 0, 0, 0, -256.329498258658117, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 183.09249875618437, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -30.5154164593640616, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.554825753806619302, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 23/2, mj = -23/2 + 0, 6.65790904567943162, 0, 0, 0, 0, -122.061665837456246, 0, 0, 0, 0, 0, 0, 0, 0, 439.421997014842487, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -439.421997014842487, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 122.061665837456246, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -6.65790904567943162, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 0, 0, 0, -6.10308329187281232, 0, 0, 0, 0, 0, 0, 91.5462493780921848, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -256.329498258658117, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 183.09249875618437, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -30.5154164593640616, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.554825753806619302, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 23/2, mj = -21/2 + 0, 0, 0, 0, 29.2693592405667964, 0, 0, 0, 0, 0, 0, -439.040388608501947, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1229.31308810380545, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -878.080777217003893, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 146.346796202833982, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.66085084005152695, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 1.15689166958762041, 0, 0, 0, 0, -12.7258083654638245, 0, -25.4516167309276491, 0, 0, 0, 0, 0, 0, 15.2709700385565894, 0, 305.419400771131789, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 15.2709700385565894, 0, -641.380741619376757, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -12.7258083654638245, 0, 305.419400771131789, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.15689166958762041, 0, -25.4516167309276491, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 23/2, mj = -19/2 + 0, -3.83697559110995006, 0, 0, 0, 0, 42.2067315022094507, 0, 84.4134630044189014, 0, 0, 0, 0, 0, 0, -50.6480778026513408, 0, -1012.96155605302682, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -50.6480778026513408, 0, 2127.21926771135631, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 42.2067315022094507, 0, -1012.96155605302682, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -3.83697559110995006, 0, 84.4134630044189014, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 0, 0, 0, 10.3598340959968652, 0, 0, 0, 0, 0, 0, -86.3319507999738764, 0, -69.0655606399791011, 0, 0, 0, 0, 0, 0, 0, 0, 48.3458924479853708, 0, 644.611899306471611, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 103.598340959968652, 0, -966.917848959707416, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -40.2882437066544757, 0, 276.262242559916405, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.15109267733298502, 0, -7.67395118221990013, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 23/2, mj = -17/2 + 0, 0, 0, 0, -27.4095446418953537, 0, 0, 0, 0, 0, 0, 228.412872015794614, 0, 182.730297612635691, 0, 0, 0, 0, 0, 0, 0, 0, -127.911208328844984, 0, -1705.48277771793312, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -274.095446418953537, 0, 2558.22416657689968, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 106.59267360737082, 0, -730.921190450542765, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -3.04550496021059485, 0, 20.3033664014039657, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, -1.16019236579451232, 0, 0, 0, 0, 5.80096182897256162, 0, 46.407694631780493, 0, 0, 0, 0, 0, 0, 6.96115419476707395, 0, -278.446167790682958, 0, -139.223083895341479, 0, 0, 0, 0, 0, 0, 0, 0, -6.96115419476707395, 0, 0, 0, 974.561587267390353, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -5.80096182897256162, 0, 278.446167790682958, 0, -974.561587267390353, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.16019236579451232, 0, -46.407694631780493, 0, 139.223083895341479, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 23/2, mj = -15/2 + 0, 2.59426899689283136, 0, 0, 0, 0, -12.9713449844641568, 0, -103.770759875713254, 0, 0, 0, 0, 0, 0, -15.5656139813569882, 0, 622.624559254279527, 0, 311.312279627139763, 0, 0, 0, 0, 0, 0, 0, 0, 15.5656139813569882, 0, 0, 0, -2179.18595738997834, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 12.9713449844641568, 0, -622.624559254279527, 0, 2179.18595738997834, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.59426899689283136, 0, 103.770759875713254, 0, -311.312279627139763, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 0, 0, 0, -11.3499268614061372, 0, 0, 0, 0, 0, 0, 34.0497805842184116, 0, 136.199122336873647, 0, 0, 0, 0, 0, 0, 0, 0, 68.0995611684368233, 0, -544.796489347494586, 0, -217.918595738997834, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -9.72850873834811761, 0, -272.398244673747293, 0, 1089.59297869498917, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -30.8069443381023724, 0, 389.140349533924704, 0, -653.755787216993503, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.6214181230580196, 0, -19.4570174766962352, 0, 31.1312279627139763, 0, 0, 0, 0, 0, 0, 0, + // j = 23/2, mj = -13/2 + 0, 0, 0, 0, 22.1250805893497382, 0, 0, 0, 0, 0, 0, -66.3752417680492147, 0, -265.500967072196859, 0, 0, 0, 0, 0, 0, 0, 0, -132.750483536098429, 0, 1062.00386828878744, 0, 424.801547315514974, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 18.9643547908712042, 0, 531.001934144393718, 0, -2124.00773657757487, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 60.0537901710921467, 0, -758.574191634848168, 0, 1274.40464194654492, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -3.16072579847853403, 0, 37.9287095817424084, 0, -60.6859353307878535, 0, 0, 0, 0, 0, 0, 0, + 0, 0.998123936361642327, 0, 0, 0, 0, -0.332707978787214109, 0, -53.8986925635286856, 0, 0, 0, 0, 0, 0, -5.98874361816985396, 0, 71.8649234180382475, 0, 287.45969367215299, 0, 0, 0, 0, 0, 0, 0, 0, -5.98874361816985396, 0, 251.527231963133866, 0, -670.739285235023644, 0, -268.295714094009457, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.332707978787214109, 0, 71.8649234180382475, 0, -670.739285235023644, 0, 894.319046980031525, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.998123936361642327, 0, -53.8986925635286856, 0, 287.45969367215299, 0, -268.295714094009457, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 23/2, mj = -11/2 + 0, -1.72880137002900928, 0, 0, 0, 0, 0.576267123343003093, 0, 93.3552739815665011, 0, 0, 0, 0, 0, 0, 10.3728082201740557, 0, -124.473698642088668, 0, -497.894794568354673, 0, 0, 0, 0, 0, 0, 0, 0, 10.3728082201740557, 0, -435.657945247310338, 0, 1161.75452065949424, 0, 464.701808263797694, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.576267123343003093, 0, -124.473698642088668, 0, 1161.75452065949424, 0, -1549.00602754599231, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1.72880137002900928, 0, 93.3552739815665011, 0, -497.894794568354673, 0, 464.701808263797694, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 0, 0, 0, 10.0846746585025541, 0, 0, 0, 0, 0, 0, 10.0846746585025541, 0, -161.354794536040866, 0, 0, 0, 0, 0, 0, 0, 0, -28.2370890438071516, 0, 0, 0, 451.793424700914425, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -44.3725684974112382, 0, 451.793424700914425, 0, -451.793424700914425, 0, -258.167671257665386, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -14.1185445219035758, 0, 258.167671257665386, 0, -813.228164461645965, 0, 516.335342515330771, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.01693493170051083, 0, -32.2709589072081732, 0, 90.358684940182885, 0, -51.6335342515330771, 0, 0, 0, 0, 0, + // j = 23/2, mj = -9/2 + 0, 0, 0, 0, -15.7158303741952283, 0, 0, 0, 0, 0, 0, -15.7158303741952283, 0, 251.453285987123653, 0, 0, 0, 0, 0, 0, 0, 0, 44.0043250477466393, 0, 0, 0, -704.06920076394623, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 69.1496536464590047, 0, -704.06920076394623, 0, 704.06920076394623, 0, 402.325257579397845, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 22.0021625238733197, 0, -402.325257579397845, 0, 1267.32456137510321, 0, -804.650515158795691, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -3.14316607483904567, 0, 50.2906571974247307, 0, -140.813840152789246, 0, 80.4650515158795691, 0, 0, 0, 0, 0, + 0, -0.73956848819742251, 0, 0, 0, 0, -2.21870546459226753, 0, 47.3323832446350406, 0, 0, 0, 0, 0, 0, -1.47913697639484502, 0, 94.6647664892700813, 0, -331.326682712445284, 0, 0, 0, 0, 0, 0, 0, 0, 1.47913697639484502, 0, 0, 0, -331.326682712445284, 0, 530.122692339912455, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.21870546459226753, 0, -94.6647664892700813, 0, 331.326682712445284, 0, 0, 0, -189.329532978540163, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.73956848819742251, 0, -47.3323832446350406, 0, 331.326682712445284, 0, -530.122692339912455, 0, 189.329532978540163, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 23/2, mj = -7/2 + 0, 1.04590778631256119, 0, 0, 0, 0, 3.13772335893768356, 0, -66.938098324003916, 0, 0, 0, 0, 0, 0, 2.09181557262512238, 0, -133.876196648007832, 0, 468.566688268027412, 0, 0, 0, 0, 0, 0, 0, 0, -2.09181557262512238, 0, 0, 0, 468.566688268027412, 0, -749.70670122884386, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -3.13772335893768356, 0, 133.876196648007832, 0, -468.566688268027412, 0, 0, 0, 267.752393296015664, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1.04590778631256119, 0, 66.938098324003916, 0, -468.566688268027412, 0, 749.70670122884386, 0, -267.752393296015664, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 0, 0, 0, -7.05987755760978802, 0, 0, 0, 0, 0, 0, -25.8862177112358894, 0, 131.78438107538271, 0, 0, 0, 0, 0, 0, 0, 0, -32.9460952688456774, 0, 351.425016201020559, 0, -474.423771871377755, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -14.119755115219576, 0, 263.568762150765419, 0, -790.706286452296258, 0, 451.832163687026433, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.35329251920326267, 0, 0, 0, -158.141257290459252, 0, 301.221442458017622, 0, -100.407147486005874, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.35329251920326267, 0, -43.9281270251275699, 0, 158.141257290459252, 0, -150.610721229008811, 0, 33.469049162001958, 0, 0, 0, + // j = 23/2, mj = -5/2 + 0, 0, 0, 0, 9.11426273562873413, 0, 0, 0, 0, 0, 0, 33.4189633639720251, 0, -170.132904398403037, 0, 0, 0, 0, 0, 0, 0, 0, 42.5332260996007593, 0, -453.687745062408099, 0, 612.478455834250933, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 18.2285254712574683, 0, -340.265808796806074, 0, 1020.79742639041822, 0, -583.312815080238984, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -3.03808757854291138, 0, 0, 0, 204.159485278083644, 0, -388.875210053492656, 0, 129.625070017830885, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -3.03808757854291138, 0, 56.7109681328010124, 0, -204.159485278083644, 0, 194.437605026746328, 0, -43.2083566726102951, 0, 0, 0, + 0, 0.405078343805721517, 0, 0, 0, 0, 2.02539171902860758, 0, -28.3554840664005062, 0, 0, 0, 0, 0, 0, 4.05078343805721517, 0, -113.421936265602025, 0, 226.843872531204049, 0, 0, 0, 0, 0, 0, 0, 0, 4.05078343805721517, 0, -170.132904398403037, 0, 680.531617593612148, 0, -453.687745062408099, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.02539171902860758, 0, -113.421936265602025, 0, 680.531617593612148, 0, -907.375490124816198, 0, 259.250140035661771, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.405078343805721517, 0, -28.3554840664005062, 0, 226.843872531204049, 0, -453.687745062408099, 0, 259.250140035661771, 0, -34.5666853380882361, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 23/2, mj = -3/2 + 0, -0.479295160072100929, 0, 0, 0, 0, -2.39647580036050465, 0, 33.5506612050470651, 0, 0, 0, 0, 0, 0, -4.79295160072100929, 0, 134.20264482018826, 0, -268.40528964037652, 0, 0, 0, 0, 0, 0, 0, 0, -4.79295160072100929, 0, 201.30396723028239, 0, -805.215868921129561, 0, 536.810579280753041, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.39647580036050465, 0, 134.20264482018826, 0, -805.215868921129561, 0, 1073.62115856150608, 0, -306.748902446144595, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.479295160072100929, 0, 33.5506612050470651, 0, -268.40528964037652, 0, 536.810579280753041, 0, -306.748902446144595, 0, 40.899853659485946, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 0, 0, 0, 2.63612338039655511, 0, 0, 0, 0, 0, 0, 13.1806169019827756, 0, -52.7224676079311022, 0, 0, 0, 0, 0, 0, 0, 0, 26.3612338039655511, 0, -210.889870431724409, 0, 210.889870431724409, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 26.3612338039655511, 0, -316.334805647586613, 0, 632.669611295173227, 0, -241.01699477911361, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 13.1806169019827756, 0, -210.889870431724409, 0, 632.669611295173227, 0, -482.03398955822722, 0, 80.3389982597045367, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.63612338039655511, 0, -52.7224676079311022, 0, 210.889870431724409, 0, -241.01699477911361, 0, 80.3389982597045367, 0, -5.84283623706942085, 0, + // j = 23/2, mj = -1/2 + 0, 0, 0, 0, -2.86576824852435259, 0, 0, 0, 0, 0, 0, -14.3288412426217629, 0, 57.3153649704870517, 0, 0, 0, 0, 0, 0, 0, 0, -28.6576824852435259, 0, 229.261459881948207, 0, -229.261459881948207, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -28.6576824852435259, 0, 343.89218982292231, 0, -687.784379645844621, 0, 262.013097007940808, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -14.3288412426217629, 0, 229.261459881948207, 0, -687.784379645844621, 0, 524.026194015881616, 0, -87.337699002646936, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.86576824852435259, 0, 57.3153649704870517, 0, -229.261459881948207, 0, 262.013097007940808, 0, -87.337699002646936, 0, 6.35183265473795898, 0, + 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 23/2, mj = 1/2 + 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 0, 0, 0, 2.86576824852435259, 0, 0, 0, 0, 0, 0, 14.3288412426217629, 0, -57.3153649704870517, 0, 0, 0, 0, 0, 0, 0, 0, 28.6576824852435259, 0, -229.261459881948207, 0, 229.261459881948207, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 28.6576824852435259, 0, -343.89218982292231, 0, 687.784379645844621, 0, -262.013097007940808, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 14.3288412426217629, 0, -229.261459881948207, 0, 687.784379645844621, 0, -524.026194015881616, 0, 87.337699002646936, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.86576824852435259, 0, -57.3153649704870517, 0, 229.261459881948207, 0, -262.013097007940808, 0, 87.337699002646936, 0, -6.35183265473795898, 0, + // j = 23/2, mj = 3/2 + 0, 0, 0, 0, -2.63612338039655511, 0, 0, 0, 0, 0, 0, -13.1806169019827756, 0, 52.7224676079311022, 0, 0, 0, 0, 0, 0, 0, 0, -26.3612338039655511, 0, 210.889870431724409, 0, -210.889870431724409, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -26.3612338039655511, 0, 316.334805647586613, 0, -632.669611295173227, 0, 241.01699477911361, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -13.1806169019827756, 0, 210.889870431724409, 0, -632.669611295173227, 0, 482.03398955822722, 0, -80.3389982597045367, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.63612338039655511, 0, 52.7224676079311022, 0, -210.889870431724409, 0, 241.01699477911361, 0, -80.3389982597045367, 0, 5.84283623706942085, 0, + 0, -0.479295160072100929, 0, 0, 0, 0, -2.39647580036050465, 0, 33.5506612050470651, 0, 0, 0, 0, 0, 0, -4.79295160072100929, 0, 134.20264482018826, 0, -268.40528964037652, 0, 0, 0, 0, 0, 0, 0, 0, -4.79295160072100929, 0, 201.30396723028239, 0, -805.215868921129561, 0, 536.810579280753041, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.39647580036050465, 0, 134.20264482018826, 0, -805.215868921129561, 0, 1073.62115856150608, 0, -306.748902446144595, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.479295160072100929, 0, 33.5506612050470651, 0, -268.40528964037652, 0, 536.810579280753041, 0, -306.748902446144595, 0, 40.899853659485946, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 23/2, mj = 5/2 + 0, 0.405078343805721517, 0, 0, 0, 0, 2.02539171902860758, 0, -28.3554840664005062, 0, 0, 0, 0, 0, 0, 4.05078343805721517, 0, -113.421936265602025, 0, 226.843872531204049, 0, 0, 0, 0, 0, 0, 0, 0, 4.05078343805721517, 0, -170.132904398403037, 0, 680.531617593612148, 0, -453.687745062408099, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.02539171902860758, 0, -113.421936265602025, 0, 680.531617593612148, 0, -907.375490124816198, 0, 259.250140035661771, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.405078343805721517, 0, -28.3554840664005062, 0, 226.843872531204049, 0, -453.687745062408099, 0, 259.250140035661771, 0, -34.5666853380882361, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 0, 0, 0, -9.11426273562873413, 0, 0, 0, 0, 0, 0, -33.4189633639720251, 0, 170.132904398403037, 0, 0, 0, 0, 0, 0, 0, 0, -42.5332260996007593, 0, 453.687745062408099, 0, -612.478455834250933, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -18.2285254712574683, 0, 340.265808796806074, 0, -1020.79742639041822, 0, 583.312815080238984, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 3.03808757854291138, 0, 0, 0, -204.159485278083644, 0, 388.875210053492656, 0, -129.625070017830885, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 3.03808757854291138, 0, -56.7109681328010124, 0, 204.159485278083644, 0, -194.437605026746328, 0, 43.2083566726102951, 0, 0, 0, + // j = 23/2, mj = 7/2 + 0, 0, 0, 0, 7.05987755760978802, 0, 0, 0, 0, 0, 0, 25.8862177112358894, 0, -131.78438107538271, 0, 0, 0, 0, 0, 0, 0, 0, 32.9460952688456774, 0, -351.425016201020559, 0, 474.423771871377755, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 14.119755115219576, 0, -263.568762150765419, 0, 790.706286452296258, 0, -451.832163687026433, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.35329251920326267, 0, 0, 0, 158.141257290459252, 0, -301.221442458017622, 0, 100.407147486005874, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.35329251920326267, 0, 43.9281270251275699, 0, -158.141257290459252, 0, 150.610721229008811, 0, -33.469049162001958, 0, 0, 0, + 0, 1.04590778631256119, 0, 0, 0, 0, 3.13772335893768356, 0, -66.938098324003916, 0, 0, 0, 0, 0, 0, 2.09181557262512238, 0, -133.876196648007832, 0, 468.566688268027412, 0, 0, 0, 0, 0, 0, 0, 0, -2.09181557262512238, 0, 0, 0, 468.566688268027412, 0, -749.70670122884386, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -3.13772335893768356, 0, 133.876196648007832, 0, -468.566688268027412, 0, 0, 0, 267.752393296015664, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1.04590778631256119, 0, 66.938098324003916, 0, -468.566688268027412, 0, 749.70670122884386, 0, -267.752393296015664, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 23/2, mj = 9/2 + 0, -0.73956848819742251, 0, 0, 0, 0, -2.21870546459226753, 0, 47.3323832446350406, 0, 0, 0, 0, 0, 0, -1.47913697639484502, 0, 94.6647664892700813, 0, -331.326682712445284, 0, 0, 0, 0, 0, 0, 0, 0, 1.47913697639484502, 0, 0, 0, -331.326682712445284, 0, 530.122692339912455, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.21870546459226753, 0, -94.6647664892700813, 0, 331.326682712445284, 0, 0, 0, -189.329532978540163, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.73956848819742251, 0, -47.3323832446350406, 0, 331.326682712445284, 0, -530.122692339912455, 0, 189.329532978540163, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 0, 0, 0, 15.7158303741952283, 0, 0, 0, 0, 0, 0, 15.7158303741952283, 0, -251.453285987123653, 0, 0, 0, 0, 0, 0, 0, 0, -44.0043250477466393, 0, 0, 0, 704.06920076394623, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -69.1496536464590047, 0, 704.06920076394623, 0, -704.06920076394623, 0, -402.325257579397845, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -22.0021625238733197, 0, 402.325257579397845, 0, -1267.32456137510321, 0, 804.650515158795691, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 3.14316607483904567, 0, -50.2906571974247307, 0, 140.813840152789246, 0, -80.4650515158795691, 0, 0, 0, 0, 0, + // j = 23/2, mj = 11/2 + 0, 0, 0, 0, -10.0846746585025541, 0, 0, 0, 0, 0, 0, -10.0846746585025541, 0, 161.354794536040866, 0, 0, 0, 0, 0, 0, 0, 0, 28.2370890438071516, 0, 0, 0, -451.793424700914425, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 44.3725684974112382, 0, -451.793424700914425, 0, 451.793424700914425, 0, 258.167671257665386, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 14.1185445219035758, 0, -258.167671257665386, 0, 813.228164461645965, 0, -516.335342515330771, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.01693493170051083, 0, 32.2709589072081732, 0, -90.358684940182885, 0, 51.6335342515330771, 0, 0, 0, 0, 0, + 0, -1.72880137002900928, 0, 0, 0, 0, 0.576267123343003093, 0, 93.3552739815665011, 0, 0, 0, 0, 0, 0, 10.3728082201740557, 0, -124.473698642088668, 0, -497.894794568354673, 0, 0, 0, 0, 0, 0, 0, 0, 10.3728082201740557, 0, -435.657945247310338, 0, 1161.75452065949424, 0, 464.701808263797694, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.576267123343003093, 0, -124.473698642088668, 0, 1161.75452065949424, 0, -1549.00602754599231, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1.72880137002900928, 0, 93.3552739815665011, 0, -497.894794568354673, 0, 464.701808263797694, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 23/2, mj = 13/2 + 0, 0.998123936361642327, 0, 0, 0, 0, -0.332707978787214109, 0, -53.8986925635286856, 0, 0, 0, 0, 0, 0, -5.98874361816985396, 0, 71.8649234180382475, 0, 287.45969367215299, 0, 0, 0, 0, 0, 0, 0, 0, -5.98874361816985396, 0, 251.527231963133866, 0, -670.739285235023644, 0, -268.295714094009457, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.332707978787214109, 0, 71.8649234180382475, 0, -670.739285235023644, 0, 894.319046980031525, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.998123936361642327, 0, -53.8986925635286856, 0, 287.45969367215299, 0, -268.295714094009457, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 0, 0, 0, -22.1250805893497382, 0, 0, 0, 0, 0, 0, 66.3752417680492147, 0, 265.500967072196859, 0, 0, 0, 0, 0, 0, 0, 0, 132.750483536098429, 0, -1062.00386828878744, 0, -424.801547315514974, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -18.9643547908712042, 0, -531.001934144393718, 0, 2124.00773657757487, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -60.0537901710921467, 0, 758.574191634848168, 0, -1274.40464194654492, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 3.16072579847853403, 0, -37.9287095817424084, 0, 60.6859353307878535, 0, 0, 0, 0, 0, 0, 0, + // j = 23/2, mj = 15/2 + 0, 0, 0, 0, 11.3499268614061372, 0, 0, 0, 0, 0, 0, -34.0497805842184116, 0, -136.199122336873647, 0, 0, 0, 0, 0, 0, 0, 0, -68.0995611684368233, 0, 544.796489347494586, 0, 217.918595738997834, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 9.72850873834811761, 0, 272.398244673747293, 0, -1089.59297869498917, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 30.8069443381023724, 0, -389.140349533924704, 0, 653.755787216993503, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1.6214181230580196, 0, 19.4570174766962352, 0, -31.1312279627139763, 0, 0, 0, 0, 0, 0, 0, + 0, 2.59426899689283136, 0, 0, 0, 0, -12.9713449844641568, 0, -103.770759875713254, 0, 0, 0, 0, 0, 0, -15.5656139813569882, 0, 622.624559254279527, 0, 311.312279627139763, 0, 0, 0, 0, 0, 0, 0, 0, 15.5656139813569882, 0, 0, 0, -2179.18595738997834, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 12.9713449844641568, 0, -622.624559254279527, 0, 2179.18595738997834, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.59426899689283136, 0, 103.770759875713254, 0, -311.312279627139763, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 23/2, mj = 17/2 + 0, -1.16019236579451232, 0, 0, 0, 0, 5.80096182897256162, 0, 46.407694631780493, 0, 0, 0, 0, 0, 0, 6.96115419476707395, 0, -278.446167790682958, 0, -139.223083895341479, 0, 0, 0, 0, 0, 0, 0, 0, -6.96115419476707395, 0, 0, 0, 974.561587267390353, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -5.80096182897256162, 0, 278.446167790682958, 0, -974.561587267390353, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.16019236579451232, 0, -46.407694631780493, 0, 139.223083895341479, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 0, 0, 0, 27.4095446418953537, 0, 0, 0, 0, 0, 0, -228.412872015794614, 0, -182.730297612635691, 0, 0, 0, 0, 0, 0, 0, 0, 127.911208328844984, 0, 1705.48277771793312, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 274.095446418953537, 0, -2558.22416657689968, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -106.59267360737082, 0, 730.921190450542765, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 3.04550496021059485, 0, -20.3033664014039657, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 23/2, mj = 19/2 + 0, 0, 0, 0, -10.3598340959968652, 0, 0, 0, 0, 0, 0, 86.3319507999738764, 0, 69.0655606399791011, 0, 0, 0, 0, 0, 0, 0, 0, -48.3458924479853708, 0, -644.611899306471611, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -103.598340959968652, 0, 966.917848959707416, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 40.2882437066544757, 0, -276.262242559916405, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1.15109267733298502, 0, 7.67395118221990013, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, -3.83697559110995006, 0, 0, 0, 0, 42.2067315022094507, 0, 84.4134630044189014, 0, 0, 0, 0, 0, 0, -50.6480778026513408, 0, -1012.96155605302682, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -50.6480778026513408, 0, 2127.21926771135631, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 42.2067315022094507, 0, -1012.96155605302682, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -3.83697559110995006, 0, 84.4134630044189014, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 23/2, mj = 21/2 + 0, 1.15689166958762041, 0, 0, 0, 0, -12.7258083654638245, 0, -25.4516167309276491, 0, 0, 0, 0, 0, 0, 15.2709700385565894, 0, 305.419400771131789, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 15.2709700385565894, 0, -641.380741619376757, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -12.7258083654638245, 0, 305.419400771131789, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.15689166958762041, 0, -25.4516167309276491, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 0, 0, 0, -29.2693592405667964, 0, 0, 0, 0, 0, 0, 439.040388608501947, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1229.31308810380545, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 878.080777217003893, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -146.346796202833982, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.66085084005152695, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 23/2, mj = 23/2 + 0, 0, 0, 0, 6.10308329187281232, 0, 0, 0, 0, 0, 0, -91.5462493780921848, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 256.329498258658117, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -183.09249875618437, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 30.5154164593640616, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.554825753806619302, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 6.65790904567943162, 0, 0, 0, 0, -122.061665837456246, 0, 0, 0, 0, 0, 0, 0, 0, 439.421997014842487, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -439.421997014842487, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 122.061665837456246, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -6.65790904567943162, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 25/2, mj = -25/2 + 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, -6.79519996490629405, 0, 0, 0, 0, 124.578666023282058, 0, 0, 0, 0, 0, 0, 0, 0, -448.483197683815407, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 448.483197683815407, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -124.578666023282058, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 6.79519996490629405, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 25/2, mj = -23/2 + 0, -1.35903999298125881, 0, 0, 0, 0, 24.9157332046564115, 0, 0, 0, 0, 0, 0, 0, 0, -89.6966395367630815, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 89.6966395367630815, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -24.9157332046564115, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.35903999298125881, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 0, 0, 0, -29.8988798455876938, 0, 0, 0, 0, 0, 0, 448.483197683815407, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1255.75295351468314, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 896.966395367630815, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -149.494399227938469, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.71807998596251762, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 25/2, mj = -21/2 + 0, 0, 0, 0, -8.63106316365916572, 0, 0, 0, 0, 0, 0, 129.465947454887486, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -362.50465287368496, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 258.931894909774972, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -43.1553158182958286, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.784642105787196884, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 3.92321052893598442, 0, 0, 0, 0, -43.1553158182958286, 0, -86.3106316365916572, 0, 0, 0, 0, 0, 0, 51.7863789819549943, 0, 1035.72757963909989, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 51.7863789819549943, 0, -2175.02791724210976, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -43.1553158182958286, 0, 1035.72757963909989, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 3.92321052893598442, 0, -86.3106316365916572, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 25/2, mj = -19/2 + 0, 1.41689713908309089, 0, 0, 0, 0, -15.5858685299139998, 0, -31.1717370598279997, 0, 0, 0, 0, 0, 0, 18.7030422358967998, 0, 374.060844717935996, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 18.7030422358967998, 0, -785.527773907665592, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -15.5858685299139998, 0, 374.060844717935996, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.41689713908309089, 0, -31.1717370598279997, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 0, 0, 0, 28.0545633538451997, 0, 0, 0, 0, 0, 0, -233.788027948709998, 0, -187.030422358967998, 0, 0, 0, 0, 0, 0, 0, 0, 130.921295651277599, 0, 1745.61727535036798, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 280.545633538451997, 0, -2618.42591302555197, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -109.101079709397999, 0, 748.121689435871992, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 3.11717370598279997, 0, -20.7811580398853331, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 25/2, mj = -17/2 + 0, 0, 0, 0, 11.9625060081673068, 0, 0, 0, 0, 0, 0, -99.6875500680608898, 0, -79.7500400544487119, 0, 0, 0, 0, 0, 0, 0, 0, 55.8250280381140983, 0, 744.333707174854644, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 119.625060081673068, 0, -1116.50056076228197, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -46.5208566984284153, 0, 319.000160217794847, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.32916733424081186, 0, -8.86111556160541243, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, -2.65833466848162373, 0, 0, 0, 0, 13.2916733424081186, 0, 106.333386739264949, 0, 0, 0, 0, 0, 0, 15.9500080108897424, 0, -638.000320435589695, 0, -319.000160217794847, 0, 0, 0, 0, 0, 0, 0, 0, -15.9500080108897424, 0, 0, 0, 2233.00112152456393, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -13.2916733424081186, 0, 638.000320435589695, 0, -2233.00112152456393, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.65833466848162373, 0, -106.333386739264949, 0, 319.000160217794847, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 25/2, mj = -15/2 + 0, -1.29713449844641568, 0, 0, 0, 0, 6.48567249223207841, 0, 51.8853799378566272, 0, 0, 0, 0, 0, 0, 7.78280699067849409, 0, -311.312279627139763, 0, -155.656139813569882, 0, 0, 0, 0, 0, 0, 0, 0, -7.78280699067849409, 0, 0, 0, 1089.59297869498917, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -6.48567249223207841, 0, 311.312279627139763, 0, -1089.59297869498917, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.29713449844641568, 0, -51.8853799378566272, 0, 155.656139813569882, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 0, 0, 0, -22.6998537228122744, 0, 0, 0, 0, 0, 0, 68.0995611684368233, 0, 272.398244673747293, 0, 0, 0, 0, 0, 0, 0, 0, 136.199122336873647, 0, -1089.59297869498917, 0, -435.837191477995669, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -19.4570174766962352, 0, -544.796489347494586, 0, 2179.18595738997834, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -61.6138886762047449, 0, 778.280699067849409, 0, -1307.51157443398701, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 3.2428362461160392, 0, -38.9140349533924704, 0, 62.2624559254279527, 0, 0, 0, 0, 0, 0, 0, + // j = 25/2, mj = -13/2 + 0, 0, 0, 0, -12.4332219360519051, 0, 0, 0, 0, 0, 0, 37.2996658081557152, 0, 149.198663232622861, 0, 0, 0, 0, 0, 0, 0, 0, 74.5993316163114303, 0, -596.794652930491443, 0, -238.717861172196577, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -10.6570473737587758, 0, -298.397326465245721, 0, 1193.58930586098289, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -33.7473166835694566, 0, 426.281894950351031, 0, -716.153583516589731, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.77617456229312929, 0, -21.3140947475175515, 0, 34.1025515960280824, 0, 0, 0, 0, 0, 0, 0, + 0, 1.77617456229312929, 0, 0, 0, 0, -0.592058187431043098, 0, -95.9134263638289819, 0, 0, 0, 0, 0, 0, -10.6570473737587758, 0, 127.884568485105309, 0, 511.538273940421237, 0, 0, 0, 0, 0, 0, 0, 0, -10.6570473737587758, 0, 447.595989697868582, 0, -1193.58930586098289, 0, -477.435722344393154, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.592058187431043098, 0, 127.884568485105309, 0, -1193.58930586098289, 0, 1591.45240781464385, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.77617456229312929, 0, -95.9134263638289819, 0, 511.538273940421237, 0, -477.435722344393154, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 25/2, mj = -11/2 + 0, 1.07809706940565876, 0, 0, 0, 0, -0.359365689801886252, 0, -58.2172417479055728, 0, 0, 0, 0, 0, 0, -6.46858241643395253, 0, 77.6229889972074304, 0, 310.491955988829722, 0, 0, 0, 0, 0, 0, 0, 0, -6.46858241643395253, 0, 271.680461490226006, 0, -724.481230640602684, 0, -289.792492256241073, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.359365689801886252, 0, 77.6229889972074304, 0, -724.481230640602684, 0, 965.974974187470245, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.07809706940565876, 0, -58.2172417479055728, 0, 310.491955988829722, 0, -289.792492256241073, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 0, 0, 0, 16.1714560410848813, 0, 0, 0, 0, 0, 0, 16.1714560410848813, 0, -258.743296657358101, 0, 0, 0, 0, 0, 0, 0, 0, -45.2800769150376677, 0, 0, 0, 724.481230640602684, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -71.1544065807734779, 0, 724.481230640602684, 0, -724.481230640602684, 0, -413.989274651772962, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -22.6400384575188339, 0, 413.989274651772962, 0, -1304.06621515308483, 0, 827.978549303545924, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 3.23429120821697627, 0, -51.7486593314716203, 0, 144.896246128120537, 0, -82.7978549303545924, 0, 0, 0, 0, 0, + // j = 25/2, mj = -9/2 + 0, 0, 0, 0, 10.7809706940565876, 0, 0, 0, 0, 0, 0, 10.7809706940565876, 0, -172.495531104905401, 0, 0, 0, 0, 0, 0, 0, 0, -30.1867179433584452, 0, 0, 0, 482.987487093735122, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -47.4362710538489852, 0, 482.987487093735122, 0, -482.987487093735122, 0, -275.992849767848641, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -15.0933589716792226, 0, 275.992849767848641, 0, -869.37747676872322, 0, 551.985699535697283, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.15619413881131751, 0, -34.4991062209810802, 0, 96.5974974187470245, 0, -55.1985699535697283, 0, 0, 0, 0, 0, + 0, -1.07809706940565876, 0, 0, 0, 0, -3.23429120821697627, 0, 68.9982124419621604, 0, 0, 0, 0, 0, 0, -2.15619413881131751, 0, 137.996424883924321, 0, -482.987487093735122, 0, 0, 0, 0, 0, 0, 0, 0, 2.15619413881131751, 0, 0, 0, -482.987487093735122, 0, 772.779979349976196, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 3.23429120821697627, 0, -137.996424883924321, 0, 482.987487093735122, 0, 0, 0, -275.992849767848641, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.07809706940565876, 0, -68.9982124419621604, 0, 482.987487093735122, 0, -772.779979349976196, 0, 275.992849767848641, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 25/2, mj = -7/2 + 0, -0.784430839734420891, 0, 0, 0, 0, -2.35329251920326267, 0, 50.203573743002937, 0, 0, 0, 0, 0, 0, -1.56886167946884178, 0, 100.407147486005874, 0, -351.425016201020559, 0, 0, 0, 0, 0, 0, 0, 0, 1.56886167946884178, 0, 0, 0, -351.425016201020559, 0, 562.280025921632895, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.35329251920326267, 0, -100.407147486005874, 0, 351.425016201020559, 0, 0, 0, -200.814294972011748, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.784430839734420891, 0, -50.203573743002937, 0, 351.425016201020559, 0, -562.280025921632895, 0, 200.814294972011748, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 0, 0, 0, -9.41317007681305069, 0, 0, 0, 0, 0, 0, -34.5149569483145192, 0, 175.71250810051028, 0, 0, 0, 0, 0, 0, 0, 0, -43.9281270251275699, 0, 468.566688268027412, 0, -632.565029161837007, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -18.8263401536261014, 0, 351.425016201020559, 0, -1054.27504860306168, 0, 602.442884916035244, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 3.13772335893768356, 0, 0, 0, -210.855009720612336, 0, 401.628589944023496, 0, -133.876196648007832, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 3.13772335893768356, 0, -58.5708360335034265, 0, 210.855009720612336, 0, -200.814294972011748, 0, 44.6253988826692774, 0, 0, 0, + // j = 25/2, mj = -5/2 + 0, 0, 0, 0, -7.44176436131784437, 0, 0, 0, 0, 0, 0, -27.286469324832096, 0, 138.912934744599762, 0, 0, 0, 0, 0, 0, 0, 0, -34.7282336861499404, 0, 370.434492652266031, 0, -500.086565080559142, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -14.8835287226356887, 0, 277.825869489199523, 0, -833.47760846759857, 0, 476.27291912434204, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.48058812043928146, 0, 0, 0, -166.695521693519714, 0, 317.515279416228027, 0, -105.838426472076009, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.48058812043928146, 0, -46.3043115815332539, 0, 166.695521693519714, 0, -158.757639708114013, 0, 35.279475490692003, 0, 0, 0, + 0, 0.496117624087856292, 0, 0, 0, 0, 2.48058812043928146, 0, -34.7282336861499404, 0, 0, 0, 0, 0, 0, 4.96117624087856292, 0, -138.912934744599762, 0, 277.825869489199523, 0, 0, 0, 0, 0, 0, 0, 0, 4.96117624087856292, 0, -208.369402116899642, 0, 833.47760846759857, 0, -555.651738978399047, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.48058812043928146, 0, -138.912934744599762, 0, 833.47760846759857, 0, -1111.30347795679809, 0, 317.515279416228027, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.496117624087856292, 0, -34.7282336861499404, 0, 277.825869489199523, 0, -555.651738978399047, 0, 317.515279416228027, 0, -42.3353705888304036, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 25/2, mj = -3/2 + 0, 0.424849751185551427, 0, 0, 0, 0, 2.12424875592775713, 0, -29.7394825829885999, 0, 0, 0, 0, 0, 0, 4.24849751185551427, 0, -118.957930331954399, 0, 237.915860663908799, 0, 0, 0, 0, 0, 0, 0, 0, 4.24849751185551427, 0, -178.436895497931599, 0, 713.747581991726397, 0, -475.831721327817598, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.12424875592775713, 0, -118.957930331954399, 0, 713.747581991726397, 0, -951.663442655635196, 0, 271.903840758752913, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.424849751185551427, 0, -29.7394825829885999, 0, 237.915860663908799, 0, -475.831721327817598, 0, 271.903840758752913, 0, -36.2538454345003884, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 0, 0, 0, 2.97394825829885999, 0, 0, 0, 0, 0, 0, 14.8697412914942999, 0, -59.4789651659771997, 0, 0, 0, 0, 0, 0, 0, 0, 29.7394825829885999, 0, -237.915860663908799, 0, 237.915860663908799, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 29.7394825829885999, 0, -356.873790995863198, 0, 713.747581991726397, 0, -271.903840758752913, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 14.8697412914942999, 0, -237.915860663908799, 0, 713.747581991726397, 0, -543.807681517505826, 0, 90.634613586250971, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.97394825829885999, 0, -59.4789651659771997, 0, 237.915860663908799, 0, -271.903840758752913, 0, 90.634613586250971, 0, -6.59160826081825244, 0, + // j = 25/2, mj = -1/2 + 0, 0, 0, 0, 2.7533410732166562, 0, 0, 0, 0, 0, 0, 13.766705366083281, 0, -55.066821464333124, 0, 0, 0, 0, 0, 0, 0, 0, 27.533410732166562, 0, -220.267285857332496, 0, 220.267285857332496, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 27.533410732166562, 0, -330.400928785998744, 0, 660.801857571997488, 0, -251.734040979808567, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 13.766705366083281, 0, -220.267285857332496, 0, 660.801857571997488, 0, -503.468081959617133, 0, 83.9113469932695222, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.7533410732166562, 0, -55.066821464333124, 0, 220.267285857332496, 0, -251.734040979808567, 0, 83.9113469932695222, 0, -6.10264341769232889, 0, + 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 25/2, mj = 1/2 + 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 0, 0, 0, 2.7533410732166562, 0, 0, 0, 0, 0, 0, 13.766705366083281, 0, -55.066821464333124, 0, 0, 0, 0, 0, 0, 0, 0, 27.533410732166562, 0, -220.267285857332496, 0, 220.267285857332496, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 27.533410732166562, 0, -330.400928785998744, 0, 660.801857571997488, 0, -251.734040979808567, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 13.766705366083281, 0, -220.267285857332496, 0, 660.801857571997488, 0, -503.468081959617133, 0, 83.9113469932695222, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.7533410732166562, 0, -55.066821464333124, 0, 220.267285857332496, 0, -251.734040979808567, 0, 83.9113469932695222, 0, -6.10264341769232889, 0, + // j = 25/2, mj = 3/2 + 0, 0, 0, 0, 2.97394825829885999, 0, 0, 0, 0, 0, 0, 14.8697412914942999, 0, -59.4789651659771997, 0, 0, 0, 0, 0, 0, 0, 0, 29.7394825829885999, 0, -237.915860663908799, 0, 237.915860663908799, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 29.7394825829885999, 0, -356.873790995863198, 0, 713.747581991726397, 0, -271.903840758752913, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 14.8697412914942999, 0, -237.915860663908799, 0, 713.747581991726397, 0, -543.807681517505826, 0, 90.634613586250971, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.97394825829885999, 0, -59.4789651659771997, 0, 237.915860663908799, 0, -271.903840758752913, 0, 90.634613586250971, 0, -6.59160826081825244, 0, + 0, -0.424849751185551427, 0, 0, 0, 0, -2.12424875592775713, 0, 29.7394825829885999, 0, 0, 0, 0, 0, 0, -4.24849751185551427, 0, 118.957930331954399, 0, -237.915860663908799, 0, 0, 0, 0, 0, 0, 0, 0, -4.24849751185551427, 0, 178.436895497931599, 0, -713.747581991726397, 0, 475.831721327817598, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.12424875592775713, 0, 118.957930331954399, 0, -713.747581991726397, 0, 951.663442655635196, 0, -271.903840758752913, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.424849751185551427, 0, 29.7394825829885999, 0, -237.915860663908799, 0, 475.831721327817598, 0, -271.903840758752913, 0, 36.2538454345003884, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 25/2, mj = 5/2 + 0, -0.496117624087856292, 0, 0, 0, 0, -2.48058812043928146, 0, 34.7282336861499404, 0, 0, 0, 0, 0, 0, -4.96117624087856292, 0, 138.912934744599762, 0, -277.825869489199523, 0, 0, 0, 0, 0, 0, 0, 0, -4.96117624087856292, 0, 208.369402116899642, 0, -833.47760846759857, 0, 555.651738978399047, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.48058812043928146, 0, 138.912934744599762, 0, -833.47760846759857, 0, 1111.30347795679809, 0, -317.515279416228027, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.496117624087856292, 0, 34.7282336861499404, 0, -277.825869489199523, 0, 555.651738978399047, 0, -317.515279416228027, 0, 42.3353705888304036, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 0, 0, 0, -7.44176436131784437, 0, 0, 0, 0, 0, 0, -27.286469324832096, 0, 138.912934744599762, 0, 0, 0, 0, 0, 0, 0, 0, -34.7282336861499404, 0, 370.434492652266031, 0, -500.086565080559142, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -14.8835287226356887, 0, 277.825869489199523, 0, -833.47760846759857, 0, 476.27291912434204, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.48058812043928146, 0, 0, 0, -166.695521693519714, 0, 317.515279416228027, 0, -105.838426472076009, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.48058812043928146, 0, -46.3043115815332539, 0, 166.695521693519714, 0, -158.757639708114013, 0, 35.279475490692003, 0, 0, 0, + // j = 25/2, mj = 7/2 + 0, 0, 0, 0, -9.41317007681305069, 0, 0, 0, 0, 0, 0, -34.5149569483145192, 0, 175.71250810051028, 0, 0, 0, 0, 0, 0, 0, 0, -43.9281270251275699, 0, 468.566688268027412, 0, -632.565029161837007, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -18.8263401536261014, 0, 351.425016201020559, 0, -1054.27504860306168, 0, 602.442884916035244, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 3.13772335893768356, 0, 0, 0, -210.855009720612336, 0, 401.628589944023496, 0, -133.876196648007832, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 3.13772335893768356, 0, -58.5708360335034265, 0, 210.855009720612336, 0, -200.814294972011748, 0, 44.6253988826692774, 0, 0, 0, + 0, 0.784430839734420891, 0, 0, 0, 0, 2.35329251920326267, 0, -50.203573743002937, 0, 0, 0, 0, 0, 0, 1.56886167946884178, 0, -100.407147486005874, 0, 351.425016201020559, 0, 0, 0, 0, 0, 0, 0, 0, -1.56886167946884178, 0, 0, 0, 351.425016201020559, 0, -562.280025921632895, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.35329251920326267, 0, 100.407147486005874, 0, -351.425016201020559, 0, 0, 0, 200.814294972011748, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.784430839734420891, 0, 50.203573743002937, 0, -351.425016201020559, 0, 562.280025921632895, 0, -200.814294972011748, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 25/2, mj = 9/2 + 0, 1.07809706940565876, 0, 0, 0, 0, 3.23429120821697627, 0, -68.9982124419621604, 0, 0, 0, 0, 0, 0, 2.15619413881131751, 0, -137.996424883924321, 0, 482.987487093735122, 0, 0, 0, 0, 0, 0, 0, 0, -2.15619413881131751, 0, 0, 0, 482.987487093735122, 0, -772.779979349976196, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -3.23429120821697627, 0, 137.996424883924321, 0, -482.987487093735122, 0, 0, 0, 275.992849767848641, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1.07809706940565876, 0, 68.9982124419621604, 0, -482.987487093735122, 0, 772.779979349976196, 0, -275.992849767848641, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 0, 0, 0, 10.7809706940565876, 0, 0, 0, 0, 0, 0, 10.7809706940565876, 0, -172.495531104905401, 0, 0, 0, 0, 0, 0, 0, 0, -30.1867179433584452, 0, 0, 0, 482.987487093735122, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -47.4362710538489852, 0, 482.987487093735122, 0, -482.987487093735122, 0, -275.992849767848641, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -15.0933589716792226, 0, 275.992849767848641, 0, -869.37747676872322, 0, 551.985699535697283, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.15619413881131751, 0, -34.4991062209810802, 0, 96.5974974187470245, 0, -55.1985699535697283, 0, 0, 0, 0, 0, + // j = 25/2, mj = 11/2 + 0, 0, 0, 0, 16.1714560410848813, 0, 0, 0, 0, 0, 0, 16.1714560410848813, 0, -258.743296657358101, 0, 0, 0, 0, 0, 0, 0, 0, -45.2800769150376677, 0, 0, 0, 724.481230640602684, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -71.1544065807734779, 0, 724.481230640602684, 0, -724.481230640602684, 0, -413.989274651772962, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -22.6400384575188339, 0, 413.989274651772962, 0, -1304.06621515308483, 0, 827.978549303545924, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 3.23429120821697627, 0, -51.7486593314716203, 0, 144.896246128120537, 0, -82.7978549303545924, 0, 0, 0, 0, 0, + 0, -1.07809706940565876, 0, 0, 0, 0, 0.359365689801886252, 0, 58.2172417479055728, 0, 0, 0, 0, 0, 0, 6.46858241643395253, 0, -77.6229889972074304, 0, -310.491955988829722, 0, 0, 0, 0, 0, 0, 0, 0, 6.46858241643395253, 0, -271.680461490226006, 0, 724.481230640602684, 0, 289.792492256241073, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.359365689801886252, 0, -77.6229889972074304, 0, 724.481230640602684, 0, -965.974974187470245, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1.07809706940565876, 0, 58.2172417479055728, 0, -310.491955988829722, 0, 289.792492256241073, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 25/2, mj = 13/2 + 0, -1.77617456229312929, 0, 0, 0, 0, 0.592058187431043098, 0, 95.9134263638289819, 0, 0, 0, 0, 0, 0, 10.6570473737587758, 0, -127.884568485105309, 0, -511.538273940421237, 0, 0, 0, 0, 0, 0, 0, 0, 10.6570473737587758, 0, -447.595989697868582, 0, 1193.58930586098289, 0, 477.435722344393154, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.592058187431043098, 0, -127.884568485105309, 0, 1193.58930586098289, 0, -1591.45240781464385, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1.77617456229312929, 0, 95.9134263638289819, 0, -511.538273940421237, 0, 477.435722344393154, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 0, 0, 0, -12.4332219360519051, 0, 0, 0, 0, 0, 0, 37.2996658081557152, 0, 149.198663232622861, 0, 0, 0, 0, 0, 0, 0, 0, 74.5993316163114303, 0, -596.794652930491443, 0, -238.717861172196577, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -10.6570473737587758, 0, -298.397326465245721, 0, 1193.58930586098289, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -33.7473166835694566, 0, 426.281894950351031, 0, -716.153583516589731, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.77617456229312929, 0, -21.3140947475175515, 0, 34.1025515960280824, 0, 0, 0, 0, 0, 0, 0, + // j = 25/2, mj = 15/2 + 0, 0, 0, 0, -22.6998537228122744, 0, 0, 0, 0, 0, 0, 68.0995611684368233, 0, 272.398244673747293, 0, 0, 0, 0, 0, 0, 0, 0, 136.199122336873647, 0, -1089.59297869498917, 0, -435.837191477995669, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -19.4570174766962352, 0, -544.796489347494586, 0, 2179.18595738997834, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -61.6138886762047449, 0, 778.280699067849409, 0, -1307.51157443398701, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 3.2428362461160392, 0, -38.9140349533924704, 0, 62.2624559254279527, 0, 0, 0, 0, 0, 0, 0, + 0, 1.29713449844641568, 0, 0, 0, 0, -6.48567249223207841, 0, -51.8853799378566272, 0, 0, 0, 0, 0, 0, -7.78280699067849409, 0, 311.312279627139763, 0, 155.656139813569882, 0, 0, 0, 0, 0, 0, 0, 0, 7.78280699067849409, 0, 0, 0, -1089.59297869498917, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 6.48567249223207841, 0, -311.312279627139763, 0, 1089.59297869498917, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1.29713449844641568, 0, 51.8853799378566272, 0, -155.656139813569882, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 25/2, mj = 17/2 + 0, 2.65833466848162373, 0, 0, 0, 0, -13.2916733424081186, 0, -106.333386739264949, 0, 0, 0, 0, 0, 0, -15.9500080108897424, 0, 638.000320435589695, 0, 319.000160217794847, 0, 0, 0, 0, 0, 0, 0, 0, 15.9500080108897424, 0, 0, 0, -2233.00112152456393, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 13.2916733424081186, 0, -638.000320435589695, 0, 2233.00112152456393, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.65833466848162373, 0, 106.333386739264949, 0, -319.000160217794847, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 0, 0, 0, 11.9625060081673068, 0, 0, 0, 0, 0, 0, -99.6875500680608898, 0, -79.7500400544487119, 0, 0, 0, 0, 0, 0, 0, 0, 55.8250280381140983, 0, 744.333707174854644, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 119.625060081673068, 0, -1116.50056076228197, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -46.5208566984284153, 0, 319.000160217794847, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.32916733424081186, 0, -8.86111556160541243, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 25/2, mj = 19/2 + 0, 0, 0, 0, 28.0545633538451997, 0, 0, 0, 0, 0, 0, -233.788027948709998, 0, -187.030422358967998, 0, 0, 0, 0, 0, 0, 0, 0, 130.921295651277599, 0, 1745.61727535036798, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 280.545633538451997, 0, -2618.42591302555197, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -109.101079709397999, 0, 748.121689435871992, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 3.11717370598279997, 0, -20.7811580398853331, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, -1.41689713908309089, 0, 0, 0, 0, 15.5858685299139998, 0, 31.1717370598279997, 0, 0, 0, 0, 0, 0, -18.7030422358967998, 0, -374.060844717935996, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -18.7030422358967998, 0, 785.527773907665592, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 15.5858685299139998, 0, -374.060844717935996, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1.41689713908309089, 0, 31.1717370598279997, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 25/2, mj = 21/2 + 0, -3.92321052893598442, 0, 0, 0, 0, 43.1553158182958286, 0, 86.3106316365916572, 0, 0, 0, 0, 0, 0, -51.7863789819549943, 0, -1035.72757963909989, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -51.7863789819549943, 0, 2175.02791724210976, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 43.1553158182958286, 0, -1035.72757963909989, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -3.92321052893598442, 0, 86.3106316365916572, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 0, 0, 0, -8.63106316365916572, 0, 0, 0, 0, 0, 0, 129.465947454887486, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -362.50465287368496, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 258.931894909774972, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -43.1553158182958286, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.784642105787196884, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 25/2, mj = 23/2 + 0, 0, 0, 0, -29.8988798455876938, 0, 0, 0, 0, 0, 0, 448.483197683815407, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1255.75295351468314, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 896.966395367630815, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -149.494399227938469, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.71807998596251762, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 1.35903999298125881, 0, 0, 0, 0, -24.9157332046564115, 0, 0, 0, 0, 0, 0, 0, 0, 89.6966395367630815, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -89.6966395367630815, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 24.9157332046564115, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1.35903999298125881, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + // j = 25/2, mj = 25/2 + 0, 6.79519996490629405, 0, 0, 0, 0, -124.578666023282058, 0, 0, 0, 0, 0, 0, 0, 0, 448.483197683815407, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -448.483197683815407, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 124.578666023282058, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -6.79519996490629405, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, +}; + +static FINT _len_spinor(FINT kappa, FINT l) +{ + if (0 == kappa) { + return 4 * l + 2; + } else if (kappa < 0) { + return 2 * l + 2; + } else { + return 2 * l; + } +} + +static int _len_cart[] = { + 1, 3, 6, 10, 15, 21, 28, 36, 45, 55, 66, 78, 91, 105, 120, 136 +}; + +struct cart2sp_t { + double *cart2sph; + double *cart2j_lt_lR; // j < kappa, l > 0 + double *cart2j_lt_lI; // j < kappa, l > 0 + double *cart2j_gt_lR; // j > kappa, l < 0 + double *cart2j_gt_lI; // j > kappa, l < 0 +}; + +// [*] = n(n+1)(n+2)(n+3)/4+(n+1)(n+2)(n+3)/6 +static struct cart2sp_t g_c2s[] = { + {g_trans_cart2sph ,g_trans_cart2jR , g_trans_cart2jI , g_trans_cart2jR , g_trans_cart2jI }, + {g_trans_cart2sph+1 ,g_trans_cart2jR+4 , g_trans_cart2jI+4 , g_trans_cart2jR+16 , g_trans_cart2jI+16 }, + {g_trans_cart2sph+10 ,g_trans_cart2jR+40 , g_trans_cart2jI+40 , g_trans_cart2jR+88 , g_trans_cart2jI+88 }, + {g_trans_cart2sph+40 ,g_trans_cart2jR+160 , g_trans_cart2jI+160 , g_trans_cart2jR+280 , g_trans_cart2jI+280 }, + {g_trans_cart2sph+110 ,g_trans_cart2jR+440 , g_trans_cart2jI+440 , g_trans_cart2jR+680 , g_trans_cart2jI+680 }, + {g_trans_cart2sph+245 ,g_trans_cart2jR+980 , g_trans_cart2jI+980 , g_trans_cart2jR+1400 , g_trans_cart2jI+1400 }, + {g_trans_cart2sph+476 ,g_trans_cart2jR+1904 , g_trans_cart2jI+1904 , g_trans_cart2jR+2576 , g_trans_cart2jI+2576 }, + {g_trans_cart2sph+840 ,g_trans_cart2jR+3360 , g_trans_cart2jI+3360 , g_trans_cart2jR+4368 , g_trans_cart2jI+4368 }, + {g_trans_cart2sph+1380,g_trans_cart2jR+5520 , g_trans_cart2jI+5520 , g_trans_cart2jR+6960 , g_trans_cart2jI+6960 }, + {g_trans_cart2sph+2145,g_trans_cart2jR+8580 , g_trans_cart2jI+8580 , g_trans_cart2jR+10560, g_trans_cart2jI+10560}, + {g_trans_cart2sph+3190,g_trans_cart2jR+12760, g_trans_cart2jI+12760, g_trans_cart2jR+15400, g_trans_cart2jI+15400}, + {g_trans_cart2sph+4576,g_trans_cart2jR+18304, g_trans_cart2jI+18304, g_trans_cart2jR+21736, g_trans_cart2jI+21736}, + {g_trans_cart2sph+6370,g_trans_cart2jR+25480, g_trans_cart2jI+25480, g_trans_cart2jR+29848, g_trans_cart2jI+29848}, + {g_trans_cart2sph+8645, NULL, NULL, NULL, NULL}, + {g_trans_cart2sph+11480, NULL, NULL, NULL, NULL}, + {g_trans_cart2sph+14960, NULL, NULL, NULL, NULL}, +}; + +// transform integrals from cartesian to spheric +static double *a_bra_cart2spheric(double *gsph, FINT nket, double *gcart, FINT l) +{ + FINT nf = _len_cart[l]; + FINT nd = l * 2 + 1; + CINTdgemm_TN(nd, nket, nf, g_c2s[l].cart2sph, gcart, gsph); + return gsph; +} + +static double *a_ket_cart2spheric(double *gsph, double *gcart, + FINT lds, FINT nbra, FINT l) +{ + FINT nf = _len_cart[l]; + FINT nd = l * 2 + 1; + CINTdgemm_NN1(nbra, nd, nf, gcart, g_c2s[l].cart2sph, gsph, lds); + return gsph; +} + +// transform s function from cartesian to spheric +static double *s_bra_cart2spheric(double *gsph, FINT nket, double *gcart, FINT l) +{ + /* + FINT i; + for (i = 0; i < nket; i++) { + *gsph = gcart[i]; + }*/ + return gcart; +} +static double *s_ket_cart2spheric(double *gsph, double *gcart, + FINT lds, FINT nbra, FINT l) +{ + /* + FINT i; + for (i = 0; i < nbra; i++) { + gsph[i] = gcart[i]; + }*/ + return gcart; +} +static double *s_ket_cart2spheric_copy(double *gsph, double *gcart, + FINT lds, FINT nbra, FINT l) +{ + FINT i; + for (i = 0; i < nbra; i++) { + gsph[i] = gcart[i]; + } + return gsph; +} + +// transform p function from cartesian to spheric +static double *p_bra_cart2spheric(double *gsph, FINT nket, double *gcart, FINT l) +{ +#ifdef PYPZPX + FINT i; + for (i = 0; i < nket; i++) { + gsph[i*3+0] = gcart[i*3+1]; // py + gsph[i*3+1] = gcart[i*3+2]; // pz + gsph[i*3+2] = gcart[i*3+0]; // px + } + return gsph; +#else + return gcart; +#endif +} +static double *p_ket_cart2spheric(double *gsph, double *gcart, + FINT lds, FINT nbra, FINT l) +{ +#ifdef PYPZPX + FINT i; + for (i = 0; i < nbra; i++) { + gsph[0*nbra+i] = gcart[1*nbra+i]; // py + gsph[1*nbra+i] = gcart[2*nbra+i]; // pz + gsph[2*nbra+i] = gcart[0*nbra+i]; // px + } + return gsph; +#else + return gcart; +#endif +} +static double *p_ket_cart2spheric_copy(double *gsph, double *gcart, + FINT lds, FINT nbra, FINT l) +{ + FINT i; +#ifdef PYPZPX + for (i = 0; i < nbra; i++) { + gsph[0*nbra+i] = gcart[1*nbra+i]; // py + gsph[1*nbra+i] = gcart[2*nbra+i]; // pz + gsph[2*nbra+i] = gcart[0*nbra+i]; // px + } +#else + for (i = 0; i < nbra; i++) { + gsph[0*lds+i] = gcart[0*nbra+i]; + gsph[1*lds+i] = gcart[1*nbra+i]; + gsph[2*lds+i] = gcart[2*nbra+i]; + } +#endif + return gsph; +} + +// transform d function from cartesian to spheric +static double *d_bra_cart2spheric(double *gsph, FINT nket, double *gcart, FINT l) +{ + double *coeff_c2s = g_c2s[2].cart2sph; + double *pgsph = gsph; + FINT i; + for (i = 0; i < nket; i++) { + gsph[0] = coeff_c2s[ 1] * gcart[1]; + gsph[1] = coeff_c2s[10] * gcart[4]; + gsph[2] = coeff_c2s[12] * gcart[0] + + coeff_c2s[15] * gcart[3] + + coeff_c2s[17] * gcart[5]; + gsph[3] = coeff_c2s[20] * gcart[2]; + gsph[4] = coeff_c2s[24] * gcart[0] + + coeff_c2s[27] * gcart[3]; + gsph += 5; + gcart += 6; + } + return pgsph; +} +static double *d_ket_cart2spheric(double *gsph, double *gcart, + FINT lds, FINT nbra, FINT l) +{ + double *coeff_c2s = g_c2s[2].cart2sph; + double *pgsph = gsph; + FINT i; + for (i = 0; i < nbra; i++) { + gsph[0*lds+i] = coeff_c2s[ 1] * gcart[1*nbra+i]; + } + for (i = 0; i < nbra; i++) { + gsph[1*lds+i] = coeff_c2s[10] * gcart[4*nbra+i]; + } + for (i = 0; i < nbra; i++) { + gsph[2*lds+i] = coeff_c2s[12] * gcart[0*nbra+i] + + coeff_c2s[15] * gcart[3*nbra+i] + + coeff_c2s[17] * gcart[5*nbra+i]; + } + for (i = 0; i < nbra; i++) { + gsph[3*lds+i] = coeff_c2s[20] * gcart[2*nbra+i]; + } + for (i = 0; i < nbra; i++) { + gsph[4*lds+i] = coeff_c2s[24] * gcart[0*nbra+i] + + coeff_c2s[27] * gcart[3*nbra+i]; + } + return pgsph; +} + +// transform f function from cartesian to spheric +static double *f_bra_cart2spheric(double *gsph, FINT nket, double *gcart, FINT l) +{ + double *coeff_c2s = g_c2s[3].cart2sph; + double *pgsph = gsph; + FINT i; + for (i = 0; i < nket; i++) { + gsph[0] = coeff_c2s[ 1] * gcart[1] + + coeff_c2s[ 6] * gcart[6]; + gsph[1] = coeff_c2s[14] * gcart[4]; + gsph[2] = coeff_c2s[21] * gcart[1] + + coeff_c2s[26] * gcart[6] + + coeff_c2s[28] * gcart[8]; + gsph[3] = coeff_c2s[32] * gcart[2] + + coeff_c2s[37] * gcart[7] + + coeff_c2s[39] * gcart[9]; + gsph[4] = coeff_c2s[40] * gcart[0] + + coeff_c2s[43] * gcart[3] + + coeff_c2s[45] * gcart[5]; + gsph[5] = coeff_c2s[52] * gcart[2] + + coeff_c2s[57] * gcart[7]; + gsph[6] = coeff_c2s[60] * gcart[0] + + coeff_c2s[63] * gcart[3]; + gsph += 7; + gcart += 10; + } + return pgsph; +} +static double *f_ket_cart2spheric(double *gsph, double *gcart, + FINT lds, FINT nbra, FINT l) +{ + double *coeff_c2s = g_c2s[3].cart2sph; + double *pgsph = gsph; + FINT i; + for (i = 0; i < nbra; i++) { + gsph[0*lds+i] = coeff_c2s[ 1] * gcart[1*nbra+i] + + coeff_c2s[ 6] * gcart[6*nbra+i]; + } + for (i = 0; i < nbra; i++) { + gsph[1*lds+i] = coeff_c2s[14] * gcart[4*nbra+i]; + } + for (i = 0; i < nbra; i++) { + gsph[2*lds+i] = coeff_c2s[21] * gcart[1*nbra+i] + + coeff_c2s[26] * gcart[6*nbra+i] + + coeff_c2s[28] * gcart[8*nbra+i]; + } + for (i = 0; i < nbra; i++) { + gsph[3*lds+i] = coeff_c2s[32] * gcart[2*nbra+i] + + coeff_c2s[37] * gcart[7*nbra+i] + + coeff_c2s[39] * gcart[9*nbra+i]; + } + for (i = 0; i < nbra; i++) { + gsph[4*lds+i] = coeff_c2s[40] * gcart[0*nbra+i] + + coeff_c2s[43] * gcart[3*nbra+i] + + coeff_c2s[45] * gcart[5*nbra+i]; + } + for (i = 0; i < nbra; i++) { + gsph[5*lds+i] = coeff_c2s[52] * gcart[2*nbra+i] + + coeff_c2s[57] * gcart[7*nbra+i]; + } + for (i = 0; i < nbra; i++) { + gsph[6*lds+i] = coeff_c2s[60] * gcart[0*nbra+i] + + coeff_c2s[63] * gcart[3*nbra+i]; + } + return pgsph; +} + +// transform g function from cartesian to spheric +static double *g_bra_cart2spheric(double *gsph, FINT nket, double *gcart, FINT l) +{ + double *coeff_c2s = g_c2s[4].cart2sph; + double *pgsph = gsph; + FINT i; + for (i = 0; i < nket; i++) { + gsph[0] = coeff_c2s[ 1] * gcart[ 1] + + coeff_c2s[ 6] * gcart[ 6]; + gsph[1] = coeff_c2s[ 19] * gcart[ 4] + + coeff_c2s[ 26] * gcart[11]; + gsph[2] = coeff_c2s[ 31] * gcart[ 1] + + coeff_c2s[ 36] * gcart[ 6] + + coeff_c2s[ 38] * gcart[ 8]; + gsph[3] = coeff_c2s[ 49] * gcart[ 4] + + coeff_c2s[ 56] * gcart[11] + + coeff_c2s[ 58] * gcart[13]; + gsph[4] = coeff_c2s[ 60] * gcart[ 0] + + coeff_c2s[ 63] * gcart[ 3] + + coeff_c2s[ 65] * gcart[ 5] + + coeff_c2s[ 70] * gcart[10] + + coeff_c2s[ 72] * gcart[12] + + coeff_c2s[ 74] * gcart[14]; + gsph[5] = coeff_c2s[ 77] * gcart[ 2] + + coeff_c2s[ 82] * gcart[ 7] + + coeff_c2s[ 84] * gcart[ 9]; + gsph[6] = coeff_c2s[ 90] * gcart[ 0] + + coeff_c2s[ 95] * gcart[ 5] + + coeff_c2s[100] * gcart[10] + + coeff_c2s[102] * gcart[12]; + gsph[7] = coeff_c2s[107] * gcart[ 2] + + coeff_c2s[112] * gcart[ 7]; + gsph[8] = coeff_c2s[120] * gcart[ 0] + + coeff_c2s[123] * gcart[ 3] + + coeff_c2s[130] * gcart[10]; + gsph += 9; + gcart += 15; + } + return pgsph; +} +static double *g_ket_cart2spheric(double *gsph, double *gcart, + FINT lds, FINT nbra, FINT l) +{ + double *coeff_c2s = g_c2s[4].cart2sph; + double *pgsph = gsph; + FINT i; + for (i = 0; i < nbra; i++) { + gsph[0*lds+i] = coeff_c2s[ 1] * gcart[ 1*nbra+i] + + coeff_c2s[ 6] * gcart[ 6*nbra+i]; + } + for (i = 0; i < nbra; i++) { + gsph[1*lds+i] = coeff_c2s[ 19] * gcart[ 4*nbra+i] + + coeff_c2s[ 26] * gcart[11*nbra+i]; + } + for (i = 0; i < nbra; i++) { + gsph[2*lds+i] = coeff_c2s[ 31] * gcart[ 1*nbra+i] + + coeff_c2s[ 36] * gcart[ 6*nbra+i] + + coeff_c2s[ 38] * gcart[ 8*nbra+i]; + } + for (i = 0; i < nbra; i++) { + gsph[3*lds+i] = coeff_c2s[ 49] * gcart[ 4*nbra+i] + + coeff_c2s[ 56] * gcart[11*nbra+i] + + coeff_c2s[ 58] * gcart[13*nbra+i]; + } + for (i = 0; i < nbra; i++) { + gsph[4*lds+i] = coeff_c2s[ 60] * gcart[ 0*nbra+i] + + coeff_c2s[ 63] * gcart[ 3*nbra+i] + + coeff_c2s[ 65] * gcart[ 5*nbra+i] + + coeff_c2s[ 70] * gcart[10*nbra+i] + + coeff_c2s[ 72] * gcart[12*nbra+i] + + coeff_c2s[ 74] * gcart[14*nbra+i]; + } + for (i = 0; i < nbra; i++) { + gsph[5*lds+i] = coeff_c2s[ 77] * gcart[ 2*nbra+i] + + coeff_c2s[ 82] * gcart[ 7*nbra+i] + + coeff_c2s[ 84] * gcart[ 9*nbra+i]; + } + for (i = 0; i < nbra; i++) { + gsph[6*lds+i] = coeff_c2s[ 90] * gcart[ 0*nbra+i] + + coeff_c2s[ 95] * gcart[ 5*nbra+i] + + coeff_c2s[100] * gcart[10*nbra+i] + + coeff_c2s[102] * gcart[12*nbra+i]; + } + for (i = 0; i < nbra; i++) { + gsph[7*lds+i] = coeff_c2s[107] * gcart[ 2*nbra+i] + + coeff_c2s[112] * gcart[ 7*nbra+i]; + } + for (i = 0; i < nbra; i++) { + gsph[8*lds+i] = coeff_c2s[120] * gcart[ 0*nbra+i] + + coeff_c2s[123] * gcart[ 3*nbra+i] + + coeff_c2s[130] * gcart[10*nbra+i]; + } + return pgsph; +} + +/* + * return the address of gemm results, for s,p function, results == + * input, so return the input address optimize + */ +double *(*c2s_bra_sph[])() = { + s_bra_cart2spheric, + p_bra_cart2spheric, + d_bra_cart2spheric, + f_bra_cart2spheric, + g_bra_cart2spheric, + a_bra_cart2spheric, + a_bra_cart2spheric, + a_bra_cart2spheric, + a_bra_cart2spheric, + a_bra_cart2spheric, + a_bra_cart2spheric, + a_bra_cart2spheric, + a_bra_cart2spheric, + a_bra_cart2spheric, + a_bra_cart2spheric, + a_bra_cart2spheric, +}; + +double *(*c2s_ket_sph[])(double *gsph, double *gcart, + FINT lds, FINT nbra, FINT l) = { + s_ket_cart2spheric, + p_ket_cart2spheric, + d_ket_cart2spheric, + f_ket_cart2spheric, + g_ket_cart2spheric, + a_ket_cart2spheric, + a_ket_cart2spheric, + a_ket_cart2spheric, + a_ket_cart2spheric, + a_ket_cart2spheric, + a_ket_cart2spheric, + a_ket_cart2spheric, + a_ket_cart2spheric, + a_ket_cart2spheric, + a_ket_cart2spheric, + a_ket_cart2spheric, +}; + +double *(*c2s_ket_sph1[])(double *gsph, double *gcart, + FINT lds, FINT nbra, FINT l) = { + s_ket_cart2spheric_copy, + p_ket_cart2spheric_copy, + d_ket_cart2spheric, + f_ket_cart2spheric, + g_ket_cart2spheric, + a_ket_cart2spheric, + a_ket_cart2spheric, + a_ket_cart2spheric, + a_ket_cart2spheric, + a_ket_cart2spheric, + a_ket_cart2spheric, + a_ket_cart2spheric, + a_ket_cart2spheric, + a_ket_cart2spheric, + a_ket_cart2spheric, + a_ket_cart2spheric, +}; + +// [ca, cb] * [ 1+1j*z, y+1j*x] +// [-y+1j*x, 1-1j*z] +static void a_bra_cart2spinor_si(double *gspR, double *gspI, + double *gx, double *gy, double *gz, double *g1, + FINT nket, FINT kappa, FINT l) +{ + FINT nf = _len_cart[l]; + FINT nd = _len_spinor(kappa, l); + double *gspaR = gspR; + double *gspaI = gspI; + double *gspbR = gspR + nket * nd; + double *gspbI = gspI + nket * nd; + double *coeffR, *coeffI; + if (kappa < 0) { // j = l + 1/2 + coeffR = g_c2s[l].cart2j_gt_lR; + coeffI = g_c2s[l].cart2j_gt_lI; + } else { + coeffR = g_c2s[l].cart2j_lt_lR; + coeffI = g_c2s[l].cart2j_lt_lI; + } + + FINT i, j, n; + double saR, saI, sbR, sbI, caR, caI, cbR, cbI, v1, vx, vy, vz; + + for (j = 0; j < nket; j++) { + for (i = 0; i < nd; i++) { + saR = 0; + saI = 0; + sbR = 0; + sbI = 0; +#pragma GCC ivdep + for (n = 0; n < nf; n++) { + v1 = g1[j*nf+n]; + vx = gx[j*nf+n]; + vy = gy[j*nf+n]; + vz = gz[j*nf+n]; + caR = coeffR[i*nf*2 +n]; + caI = coeffI[i*nf*2 +n]; + cbR = coeffR[i*nf*2+nf+n]; + cbI = coeffI[i*nf*2+nf+n]; + saR += caR * v1 + caI * vz - cbR * vy + cbI * vx; + saI +=-caI * v1 + caR * vz + cbI * vy + cbR * vx; + sbR += cbR * v1 - cbI * vz + caR * vy + caI * vx; + sbI +=-cbI * v1 - cbR * vz - caI * vy + caR * vx; + } + gspaR[j*nd+i] = saR; + gspaI[j*nd+i] = saI; + gspbR[j*nd+i] = sbR; + gspbI[j*nd+i] = sbI; + } } +} + +static void a_bra_cart2spinor_sf(double *gspR, double *gspI, + double *gx, double *gy, double *gz, double *g1, + FINT nket, FINT kappa, FINT l) +{ + FINT nf = _len_cart[l]; + FINT nd = _len_spinor(kappa, l); + double *gspaR = gspR; + double *gspaI = gspI; + double *gspbR = gspR + nket * nd; + double *gspbI = gspI + nket * nd; + double *coeffR, *coeffI; + if (kappa < 0) { // j = l + 1/2 + coeffR = g_c2s[l].cart2j_gt_lR; + coeffI = g_c2s[l].cart2j_gt_lI; + } else { + coeffR = g_c2s[l].cart2j_lt_lR; + coeffI = g_c2s[l].cart2j_lt_lI; + } + + FINT i, j, n; + double saR, saI, sbR, sbI, caR, caI, cbR, cbI, v1; + + for (j = 0; j < nket; j++) { + for (i = 0; i < nd; i++) { + saR = 0; + saI = 0; + sbR = 0; + sbI = 0; +#pragma GCC ivdep + for (n = 0; n < nf; n++) { + v1 = g1[j*nf+n]; + caR = coeffR[i*nf*2 +n]; + caI = coeffI[i*nf*2 +n]; + cbR = coeffR[i*nf*2+nf+n]; + cbI = coeffI[i*nf*2+nf+n]; + saR += caR * v1; + saI +=-caI * v1; + sbR += cbR * v1; + sbI +=-cbI * v1; + } + gspaR[j*nd+i] = saR; + gspaI[j*nd+i] = saI; + gspbR[j*nd+i] = sbR; + gspbI[j*nd+i] = sbI; + } } +} + +static void a_bra1_cart2spinor_si(double *gspR, double *gspI, + double *gx, double *gy, double *gz, double *g1, + FINT ngrids, FINT nket, FINT kappa, FINT l) +{ + FINT nf = _len_cart[l]; + FINT nd = _len_spinor(kappa, l); + FINT ndg = nd * ngrids; + double *gspaR = gspR; + double *gspaI = gspI; + double *gspbR = gspR + nket * ndg; + double *gspbI = gspI + nket * ndg; + double *coeffR, *coeffI; + if (kappa < 0) { // j = l + 1/2 + coeffR = g_c2s[l].cart2j_gt_lR; + coeffI = g_c2s[l].cart2j_gt_lI; + } else { + coeffR = g_c2s[l].cart2j_lt_lR; + coeffI = g_c2s[l].cart2j_lt_lI; + } + + FINT i, j, n, m; + double caR, caI, cbR, cbI, v1, vx, vy, vz; + + for (j = 0; j < nket; j++) { +#pragma GCC ivdep + for (i = 0; i < ndg; i++) { + gspaR[j*ndg+i] = 0; + gspaI[j*ndg+i] = 0; + gspbR[j*ndg+i] = 0; + gspbI[j*ndg+i] = 0; + } + for (i = 0; i < nd; i++) { + for (n = 0; n < nf; n++) { + caR = coeffR[i*nf*2 +n]; + caI = coeffI[i*nf*2 +n]; + cbR = coeffR[i*nf*2+nf+n]; + cbI = coeffI[i*nf*2+nf+n]; +#pragma GCC ivdep + for (m = 0; m < ngrids; m++) { + v1 = g1[(j*nf+n)*ngrids+m]; + vx = gx[(j*nf+n)*ngrids+m]; + vy = gy[(j*nf+n)*ngrids+m]; + vz = gz[(j*nf+n)*ngrids+m]; + gspaR[(j*nd+i)*ngrids+m] += caR * v1 + caI * vz - cbR * vy + cbI * vx; + gspaI[(j*nd+i)*ngrids+m] +=-caI * v1 + caR * vz + cbI * vy + cbR * vx; + gspbR[(j*nd+i)*ngrids+m] += cbR * v1 - cbI * vz + caR * vy + caI * vx; + gspbI[(j*nd+i)*ngrids+m] +=-cbI * v1 - cbR * vz - caI * vy + caR * vx; + } + } } + } +} + +static void a_bra1_cart2spinor_sf(double *gspR, double *gspI, + double *gx, double *gy, double *gz, double *g1, + FINT ngrids, FINT nket, FINT kappa, FINT l) +{ + FINT nf = _len_cart[l]; + FINT nd = _len_spinor(kappa, l); + FINT ndg = nd * ngrids; + double *gspaR = gspR; + double *gspaI = gspI; + double *gspbR = gspR + nket * ndg; + double *gspbI = gspI + nket * ndg; + double *coeffR, *coeffI; + if (kappa < 0) { // j = l + 1/2 + coeffR = g_c2s[l].cart2j_gt_lR; + coeffI = g_c2s[l].cart2j_gt_lI; + } else { + coeffR = g_c2s[l].cart2j_lt_lR; + coeffI = g_c2s[l].cart2j_lt_lI; + } + + FINT i, j, n, m; + double caR, caI, cbR, cbI, v1; + + for (j = 0; j < nket; j++) { +#pragma GCC ivdep + for (i = 0; i < ndg; i++) { + gspaR[j*ndg+i] = 0; + gspaI[j*ndg+i] = 0; + gspbR[j*ndg+i] = 0; + gspbI[j*ndg+i] = 0; + } + for (i = 0; i < nd; i++) { + for (n = 0; n < nf; n++) { + caR = coeffR[i*nf*2 +n]; + caI = coeffI[i*nf*2 +n]; + cbR = coeffR[i*nf*2+nf+n]; + cbI = coeffI[i*nf*2+nf+n]; +#pragma GCC ivdep + for (m = 0; m < ngrids; m++) { + v1 = g1[(j*nf+n)*ngrids+m]; + gspaR[(j*nd+i)*ngrids+m] += caR * v1; + gspaI[(j*nd+i)*ngrids+m] +=-caI * v1; + gspbR[(j*nd+i)*ngrids+m] += cbR * v1; + gspbI[(j*nd+i)*ngrids+m] +=-cbI * v1; + } + } } + } +} + +static void a_bra1_cart2spinor_zi(double *gspR, double *gspI, + double *gx, double *gy, double *gz, double *g1, + FINT ngrids, FINT nket, FINT kappa, FINT l) +{ + FINT nf = _len_cart[l]; + FINT nd = _len_spinor(kappa, l); + FINT ndg = nd * ngrids; + double *gspaR = gspR; + double *gspaI = gspI; + double *gspbR = gspR + nket * ndg; + double *gspbI = gspI + nket * ndg; + double *gxR = gx; + double *gyR = gy; + double *gzR = gz; + double *g1R = g1; + double *gxI = gx + nket * nf * ngrids; + double *gyI = gy + nket * nf * ngrids; + double *gzI = gz + nket * nf * ngrids; + double *g1I = g1 + nket * nf * ngrids; + double *coeffR, *coeffI; + if (kappa < 0) { // j = l + 1/2 + coeffR = g_c2s[l].cart2j_gt_lR; + coeffI = g_c2s[l].cart2j_gt_lI; + } else { + coeffR = g_c2s[l].cart2j_lt_lR; + coeffI = g_c2s[l].cart2j_lt_lI; + } + + FINT i, j, n, m; + double caR, caI, cbR, cbI; + double v1R, vxR, vyR, vzR; + double v1I, vxI, vyI, vzI; + double v11R, v12R, v21R, v22R; + double v11I, v12I, v21I, v22I; + + for (j = 0; j < nket; j++) { +#pragma GCC ivdep + for (i = 0; i < ndg; i++) { + gspaR[j*ndg+i] = 0; + gspaI[j*ndg+i] = 0; + gspbR[j*ndg+i] = 0; + gspbI[j*ndg+i] = 0; + } + for (i = 0; i < nd; i++) { + for (n = 0; n < nf; n++) { + caR = coeffR[i*nf*2 +n]; + caI = coeffI[i*nf*2 +n]; + cbR = coeffR[i*nf*2+nf+n]; + cbI = coeffI[i*nf*2+nf+n]; +#pragma GCC ivdep + for (m = 0; m < ngrids; m++) { + // [ 1+1j*z, y+1j*x] + // [-y+1j*x, 1-1j*z] + v11R = g1R[(j*nf+n)*ngrids+m] - gzI[(j*nf+n)*ngrids+m]; + v11I = g1I[(j*nf+n)*ngrids+m] + gzR[(j*nf+n)*ngrids+m]; + v12R = gyR[(j*nf+n)*ngrids+m] - gxI[(j*nf+n)*ngrids+m]; + v12I = gyI[(j*nf+n)*ngrids+m] + gxR[(j*nf+n)*ngrids+m]; + v21R =-gyR[(j*nf+n)*ngrids+m] - gxI[(j*nf+n)*ngrids+m]; + v21I =-gyI[(j*nf+n)*ngrids+m] + gxR[(j*nf+n)*ngrids+m]; + v22R = g1R[(j*nf+n)*ngrids+m] + gzI[(j*nf+n)*ngrids+m]; + v22I = g1I[(j*nf+n)*ngrids+m] - gzR[(j*nf+n)*ngrids+m]; + gspaR[(j*nd+i)*ngrids+m] += caR * v11R + caI * v11I + cbR * v21R + cbI * v21I; + gspaI[(j*nd+i)*ngrids+m] += caR * v11I - caI * v11R + cbR * v21I - cbI * v21R; + gspbR[(j*nd+i)*ngrids+m] += caR * v12R + caI * v12I + cbR * v22R + cbI * v22I; + gspbI[(j*nd+i)*ngrids+m] += caR * v12I - caI * v12R + cbR * v22I - cbI * v22R; + } + } } + } +} + +static void a_bra1_cart2spinor_zf(double *gspR, double *gspI, + double *gx, double *gy, double *gz, double *g1, + FINT ngrids, FINT nket, FINT kappa, FINT l) +{ + FINT nf = _len_cart[l]; + FINT nd = _len_spinor(kappa, l); + FINT ndg = nd * ngrids; + double *gspaR = gspR; + double *gspaI = gspI; + double *gspbR = gspR + nket * ndg; + double *gspbI = gspI + nket * ndg; + double *g1R = g1; + double *g1I = g1 + nket * nf * ngrids; + double *coeffR, *coeffI; + if (kappa < 0) { // j = l + 1/2 + coeffR = g_c2s[l].cart2j_gt_lR; + coeffI = g_c2s[l].cart2j_gt_lI; + } else { + coeffR = g_c2s[l].cart2j_lt_lR; + coeffI = g_c2s[l].cart2j_lt_lI; + } + + FINT i, j, n, m; + double caR, caI, cbR, cbI, v1R, v1I; + + for (j = 0; j < nket; j++) { +#pragma GCC ivdep + for (i = 0; i < ndg; i++) { + gspaR[j*ndg+i] = 0; + gspaI[j*ndg+i] = 0; + gspbR[j*ndg+i] = 0; + gspbI[j*ndg+i] = 0; + } + for (i = 0; i < nd; i++) { + for (n = 0; n < nf; n++) { + caR = coeffR[i*nf*2 +n]; + caI = coeffI[i*nf*2 +n]; + cbR = coeffR[i*nf*2+nf+n]; + cbI = coeffI[i*nf*2+nf+n]; +#pragma GCC ivdep + for (m = 0; m < ngrids; m++) { + v1R = g1R[(j*nf+n)*ngrids+m]; + v1I = g1I[(j*nf+n)*ngrids+m]; + gspaR[(j*nd+i)*ngrids+m] += caR * v1R + caI * v1I; + gspaI[(j*nd+i)*ngrids+m] += caR * v1I - caI * v1R; + gspbR[(j*nd+i)*ngrids+m] += cbR * v1R + cbI * v1I; + gspbI[(j*nd+i)*ngrids+m] += cbR * v1I - cbI * v1R; + } + } } + } +} + +#if 0 +// [ 1+1j*z, y+1j*x] * [ca] +// [-y+1j*x, 1-1j*z] [cb] +static void a_ket_cart2spinor_si(double *gspR, double *gspI, + double *gx, double *gy, double *gz, double *g1, + FINT lds, FINT nbra, FINT kappa, FINT l) +{ + FINT nf = _len_cart[l]; + FINT nd = _len_spinor(kappa, l); + double *gspaR = gspR; + double *gspaI = gspI; + double *gspbR = gspR + lds * nd; + double *gspbI = gspI + lds * nd; + double *coeffR, *coeffI; + if (kappa < 0) { // j = l + 1/2 + coeffR = g_c2s[l].cart2j_gt_lR; + coeffI = g_c2s[l].cart2j_gt_lI; + } else { + coeffR = g_c2s[l].cart2j_lt_lR; + coeffI = g_c2s[l].cart2j_lt_lI; + } + + FINT i, j, n; + double caR, caI, cbR, cbI, v1, vx, vy, vz; + + for (i = 0; i < nd; i++) { +#pragma GCC ivdep + for (j = 0; j < nbra; j++) { + gspaR[j+i*lds] = 0; + gspaI[j+i*lds] = 0; + gspbR[j+i*lds] = 0; + gspbI[j+i*lds] = 0; + } + for (n = 0; n < nf; n++) { + caR = coeffR[i*nf*2 +n]; + caI = coeffI[i*nf*2 +n]; + cbR = coeffR[i*nf*2+nf+n]; + cbI = coeffI[i*nf*2+nf+n]; +#pragma GCC ivdep + for (j = 0; j < nbra; j++) { + v1 = g1[j+n*nbra]; + vx = gx[j+n*nbra]; + vy = gy[j+n*nbra]; + vz = gz[j+n*nbra]; +// [ 1+1j*z, y+1j*x] * [ca] +// [-y+1j*x, 1-1j*z] [cb] + gspaR[j+i*lds] += caR * v1 - caI * vz + cbR * vy - cbI * vx; + gspaI[j+i*lds] += caI * v1 + caR * vz + cbI * vy + cbR * vx; + gspbR[j+i*lds] += cbR * v1 + cbI * vz - caR * vy - caI * vx; + gspbI[j+i*lds] += cbI * v1 - cbR * vz - caI * vy + caR * vx; + } + } + } +} + +static void a_ket_cart2spinor_sf(double *gspR, double *gspI, + double *gx, double *gy, double *gz, double *g1, + FINT lds, FINT nbra, FINT kappa, FINT l) +{ + FINT nf = _len_cart[l]; + FINT nd = _len_spinor(kappa, l); + double *gspaR = gspR; + double *gspaI = gspI; + double *gspbR = gspR + lds * nd; + double *gspbI = gspI + lds * nd; + double *coeffR, *coeffI; + if (kappa < 0) { // j = l + 1/2 + coeffR = g_c2s[l].cart2j_gt_lR; + coeffI = g_c2s[l].cart2j_gt_lI; + } else { + coeffR = g_c2s[l].cart2j_lt_lR; + coeffI = g_c2s[l].cart2j_lt_lI; + } + + FINT i, j, n; + double caR, caI, cbR, cbI, v1; + + for (i = 0; i < nd; i++) { +#pragma GCC ivdep + for (j = 0; j < nbra; j++) { + gspaR[j+i*lds] = 0; + gspaI[j+i*lds] = 0; + gspbR[j+i*lds] = 0; + gspbI[j+i*lds] = 0; + } + for (n = 0; n < nf; n++) { + caR = coeffR[i*nf*2 +n]; + caI = coeffI[i*nf*2 +n]; + cbR = coeffR[i*nf*2+nf+n]; + cbI = coeffI[i*nf*2+nf+n]; +#pragma GCC ivdep + for (j = 0; j < nbra; j++) { + v1 = g1[j+n*nbra]; + gspaR[j+i*lds] += caR * v1; + gspaI[j+i*lds] += caI * v1; + gspbR[j+i*lds] += cbR * v1; + gspbI[j+i*lds] += cbI * v1; + } + } + } +} +#endif + +static void a_ket_cart2spinor(double *gspR, double *gspI, + double *gcartR, double *gcartI, + FINT nbra, FINT kappa, FINT l) +{ + FINT nf = _len_cart[l]; + FINT nf2 = nf * 2; + FINT nd = _len_spinor(kappa, l); + double *coeffR, *coeffI; + if (kappa < 0) { // j = l + 1/2 + coeffR = g_c2s[l].cart2j_gt_lR; + coeffI = g_c2s[l].cart2j_gt_lI; + } else { + coeffR = g_c2s[l].cart2j_lt_lR; + coeffI = g_c2s[l].cart2j_lt_lI; + } + + FINT i, j, n; + double cR, cI, gR, gI; + + for (i = 0; i < nd; i++) { +#pragma GCC ivdep + for (j = 0; j < nbra; j++) { + gspR[j+i*nbra] = 0; + gspI[j+i*nbra] = 0; + } + for (n = 0; n < nf2; n++) { + cR = coeffR[i*nf2+n]; + cI = coeffI[i*nf2+n]; + if (cR != 0) { + if (cI != 0) { +#pragma GCC ivdep + for (j = 0; j < nbra; j++) { + gR = gcartR[j+n*nbra]; + gI = gcartI[j+n*nbra]; + gspR[j+i*nbra] += cR * gR - cI * gI; + gspI[j+i*nbra] += cI * gR + cR * gI; + } + } else { +#pragma GCC ivdep + for (j = 0; j < nbra; j++) { + gR = gcartR[j+n*nbra]; + gI = gcartI[j+n*nbra]; + gspR[j+i*nbra] += cR * gR; + gspI[j+i*nbra] += cR * gI; + } + } + } else { + if (cI != 0) { +#pragma GCC ivdep + for (j = 0; j < nbra; j++) { + gR = gcartR[j+n*nbra]; + gI = gcartI[j+n*nbra]; + gspR[j+i*nbra] +=-cI * gI; + gspI[j+i*nbra] += cI * gR; + } + } + } + } + } +} + +// with phase "i" +static void a_iket_cart2spinor(double *gspR, double *gspI, + double *gcartR, double *gcartI, + FINT nbra, FINT kappa, FINT l) +{ + a_ket_cart2spinor(gspI, gspR, gcartR, gcartI, nbra, kappa, l); + FINT size = _len_spinor(kappa, l) * nbra; + FINT i; + for (i = 0; i < size; i++) { + gspR[i] = -gspR[i]; + } +} + +static void a_ket1_cart2spinor(double *gspR, double *gspI, + double *gcartR, double *gcartI, + FINT nbra, FINT counts, FINT kappa, FINT l) +{ + FINT nf = _len_cart[l]; + FINT nf2 = nf * 2; + FINT nd = _len_spinor(kappa, l); + FINT nds = nd * nbra; + FINT nfs = nf * nbra; + double *gcartaR = gcartR; + double *gcartaI = gcartI; + double *gcartbR = gcartaR + nfs * counts; + double *gcartbI = gcartaI + nfs * counts; + double *coeffR, *coeffI; + if (kappa < 0) { // j = l + 1/2 + coeffR = g_c2s[l].cart2j_gt_lR; + coeffI = g_c2s[l].cart2j_gt_lI; + } else { + coeffR = g_c2s[l].cart2j_lt_lR; + coeffI = g_c2s[l].cart2j_lt_lI; + } + + FINT i, j, k, n; + double caR, caI, cbR, cbI, gaR, gaI, gbR, gbI; + + for (i = 0; i < nd; i++) { + for (k = 0; k < counts; k++) { +#pragma GCC ivdep + for (j = 0; j < nbra; j++) { + gspR[k*nds+j+i*nbra] = 0; + gspI[k*nds+j+i*nbra] = 0; + } } + for (n = 0; n < nf; n++) { + caR = coeffR[i*nf2 +n]; + caI = coeffI[i*nf2 +n]; + cbR = coeffR[i*nf2+nf+n]; + cbI = coeffI[i*nf2+nf+n]; + for (k = 0; k < counts; k++) { +#pragma GCC ivdep + for (j = 0; j < nbra; j++) { + gaR = gcartaR[k*nfs+j+n*nbra]; + gaI = gcartaI[k*nfs+j+n*nbra]; + gbR = gcartbR[k*nfs+j+n*nbra]; + gbI = gcartbI[k*nfs+j+n*nbra]; + gspR[k*nds+j+i*nbra] += caR * gaR - caI * gaI + cbR * gbR - cbI * gbI; + gspI[k*nds+j+i*nbra] += caR * gaI + caI * gaR + cbR * gbI + cbI * gbR; + } } + } + } +} + +// with phase "i" +static void a_iket1_cart2spinor(double *gspR, double *gspI, + double *gcartR, double *gcartI, + FINT nbra, FINT counts, FINT kappa, FINT l) +{ + a_ket1_cart2spinor(gspI, gspR, gcartR, gcartI, nbra, counts, kappa, l); + FINT size = _len_spinor(kappa, l) * nbra * counts; + FINT i; + for (i = 0; i < size; i++) { + gspR[i] = -gspR[i]; + } +} + +/************************************************* + * + * transform matrices + * + *************************************************/ + +static void dcopy_ij(double *out, double *gctr, + const FINT ni, const FINT nj, const FINT mi, const FINT mj) +{ + FINT i, j; + + for (j = 0; j < mj; j++) { + for (i = 0; i < mi; i++) { + out[j*ni+i] = gctr[j*mi+i]; + } } +} + +static void zcopy_ij(double complex *out, double *gctrR, double *gctrI, + const FINT ni, const FINT nj, const FINT mi, const FINT mj) +{ + double *dout = (double *)out; + FINT i, j; + + for (j = 0; j < mj; j++) { + for (i = 0; i < mi; i++) { + dout[(j*ni+i)*OF_CMPLX ] = gctrR[j*mi+i]; + dout[(j*ni+i)*OF_CMPLX+1] = gctrI[j*mi+i]; + } } +} + +static void dcopy_grids_ij(double *out, const double *gctr, + const FINT ngrids, const FINT ni, const FINT nj, + const FINT mgrids, const FINT mi, const FINT mj) +{ + const size_t ngi = ngrids * ni; + const size_t mgi = mgrids * mi; + FINT i, j, m; + + for (j = 0; j < mj; j++) { + for (i = 0; i < mi; i++) { +#pragma GCC ivdep + for (m = 0; m < mgrids; m++) { + out[i*ngrids+m] = gctr[i*mgrids+m]; + } } + out += ngi; + gctr += mgi; + } +} + +static void zcopy_grids_ij(double complex *out, double *gctrR, double *gctrI, + const FINT ngrids, const FINT ni, const FINT nj, + const FINT mgrids, const FINT mi, const FINT mj) +{ + size_t ngi = ngrids * ni * OF_CMPLX; + size_t mgi = mgrids * mi; + double *dout = (double *)out; + FINT i, j, m; + + for (j = 0; j < mj; j++) { + for (i = 0; i < mi; i++) { +#pragma GCC ivdep + for (m = 0; m < mgrids; m++) { + dout[(i*ngrids+m)*OF_CMPLX ] = gctrR[i*mgrids+m]; + dout[(i*ngrids+m)*OF_CMPLX+1] = gctrI[i*mgrids+m]; + } } + dout += ngi; + gctrR += mgi; + gctrI += mgi; + } +} + +/* + * gctr(i,k,l,j) -> fijkl(i,j,k,l) + * fijkl(ic:ic-1+di,jc:jc-1+dj,kc:kc-1+dk,lc:lc-1+dl) + * fijkl(ni,nj,nk,nl), gctr(mi,mk,ml,mj) + */ +static void dcopy_iklj(double *fijkl, const double *gctr, + const FINT ni, const FINT nj, const FINT nk, const FINT nl, + const FINT mi, const FINT mj, const FINT mk, const FINT ml) +{ + const size_t nij = ni * nj; + const size_t nijk = nij * nk; + const size_t mik = mi * mk; + const size_t mikl = mik * ml; + FINT i, j, k, l; + double *pijkl; + const double *pgctr; + + switch (mi) { + case 1: + for (l = 0; l < ml; l++) { + for (k = 0; k < mk; k++) { + pijkl = fijkl + k * nij; + pgctr = gctr + k * mi; +#pragma GCC ivdep + for (j = 0; j < mj; j++) { + pijkl[ni*j] = pgctr[mikl*j]; + } + } + fijkl += nijk; + gctr += mik; + } + break; + case 3: + for (l = 0; l < ml; l++) { + for (k = 0; k < mk; k++) { + pijkl = fijkl + k * nij; + pgctr = gctr + k * mi; +#pragma GCC ivdep + for (j = 0; j < mj; j++) { + pijkl[ni*j+0] = pgctr[mikl*j+0]; + pijkl[ni*j+1] = pgctr[mikl*j+1]; + pijkl[ni*j+2] = pgctr[mikl*j+2]; + } + } + fijkl += nijk; + gctr += mik; + } + break; + case 5: + for (l = 0; l < ml; l++) { + for (k = 0; k < mk; k++) { + pijkl = fijkl + k * nij; + pgctr = gctr + k * mi; +#pragma GCC ivdep + for (j = 0; j < mj; j++) { + pijkl[ni*j+0] = pgctr[mikl*j+0]; + pijkl[ni*j+1] = pgctr[mikl*j+1]; + pijkl[ni*j+2] = pgctr[mikl*j+2]; + pijkl[ni*j+3] = pgctr[mikl*j+3]; + pijkl[ni*j+4] = pgctr[mikl*j+4]; + } + } + fijkl += nijk; + gctr += mik; + } + break; + case 6: + for (l = 0; l < ml; l++) { + for (k = 0; k < mk; k++) { + pijkl = fijkl + k * nij; + pgctr = gctr + k * mi; +#pragma GCC ivdep + for (j = 0; j < mj; j++) { + pijkl[ni*j+0] = pgctr[mikl*j+0]; + pijkl[ni*j+1] = pgctr[mikl*j+1]; + pijkl[ni*j+2] = pgctr[mikl*j+2]; + pijkl[ni*j+3] = pgctr[mikl*j+3]; + pijkl[ni*j+4] = pgctr[mikl*j+4]; + pijkl[ni*j+5] = pgctr[mikl*j+5]; + } + } + fijkl += nijk; + gctr += mik; + } + break; + case 7: + for (l = 0; l < ml; l++) { + for (k = 0; k < mk; k++) { + pijkl = fijkl + k * nij; + pgctr = gctr + k * mi; +#pragma GCC ivdep + for (j = 0; j < mj; j++) { + pijkl[ni*j+0] = pgctr[mikl*j+0]; + pijkl[ni*j+1] = pgctr[mikl*j+1]; + pijkl[ni*j+2] = pgctr[mikl*j+2]; + pijkl[ni*j+3] = pgctr[mikl*j+3]; + pijkl[ni*j+4] = pgctr[mikl*j+4]; + pijkl[ni*j+5] = pgctr[mikl*j+5]; + pijkl[ni*j+6] = pgctr[mikl*j+6]; + } + } + fijkl += nijk; + gctr += mik; + } + break; + default: + for (l = 0; l < ml; l++) { + for (k = 0; k < mk; k++) { + pijkl = fijkl + k * nij; + pgctr = gctr + k * mi; + for (j = 0; j < mj; j++) { +#pragma GCC ivdep + for (i = 0; i < mi; i++) { + pijkl[ni*j+i] = pgctr[mikl*j+i]; + } + } + } + fijkl += nijk; + gctr += mik; + } + } +} + +static void zcopy_iklj(double complex *fijkl, double *gctrR, double *gctrI, + const FINT ni, const FINT nj, const FINT nk, const FINT nl, + const FINT mi, const FINT mj, const FINT mk, const FINT ml) +{ + size_t nij = ni * nj; + size_t nijk = nij * nk; + size_t mik = mi * mk; + size_t mikl = mik * ml; + FINT i, j, k, l; + double *pijkl; + double *pgctrR, *pgctrI; + + for (l = 0; l < ml; l++) { + for (k = 0; k < mk; k++) { + pijkl = (double *)(fijkl + k * nij); + pgctrR = gctrR + k * mi; + pgctrI = gctrI + k * mi; + for (j = 0; j < mj; j++) { +#pragma GCC ivdep + for (i = 0; i < mi; i++) { + pijkl[(j*ni+i)*OF_CMPLX ] = pgctrR[j*mikl+i]; + pijkl[(j*ni+i)*OF_CMPLX+1] = pgctrI[j*mikl+i]; + } + } + } + fijkl += nijk; + gctrR += mik; + gctrI += mik; + } +} + +void c2s_dset0(double *out, FINT *dims, FINT *counts) +{ + FINT ni = dims[0]; + FINT nj = dims[1]; + FINT nk = dims[2]; + size_t nij = ni * nj; + size_t nijk = nij * nk; + FINT i, j, k, l; + if (dims == counts) { + for (i = 0; i < nijk * counts[3]; i++) { + out[i] = 0; + } + return; + } + FINT di = counts[0]; + FINT dj = counts[1]; + FINT dk = counts[2]; + FINT dl = counts[3]; + double *pout; + for (l = 0; l < dl; l++) { + for (k = 0; k < dk; k++) { + pout = out + k * nij; + for (j = 0; j < dj; j++) { + for (i = 0; i < di; i++) { + pout[j*ni+i] = 0; + } } + } + out += nijk; + } +} +void c2s_zset0(double complex *out, FINT *dims, FINT *counts) +{ + FINT ni = dims[0]; + FINT nj = dims[1]; + FINT nk = dims[2]; + size_t nij = ni * nj; + size_t nijk = nij * nk; + FINT i, j, k, l; + if (dims == counts) { + for (i = 0; i < nijk * counts[3]; i++) { + out[i] = 0; + } + return; + } + FINT di = counts[0]; + FINT dj = counts[1]; + FINT dk = counts[2]; + FINT dl = counts[3]; + double complex *pout; + for (l = 0; l < dl; l++) { + for (k = 0; k < dk; k++) { + pout = out + k * nij; + for (j = 0; j < dj; j++) { + for (i = 0; i < di; i++) { + pout[j*ni+i] = 0; + } } + } + out += nijk; + } +} + +void c2s_grids_dset0(double *out, FINT *dims, FINT *counts) +{ + FINT counts1[4] = {counts[2], counts[0], counts[1], counts[3]}; + FINT dims1[4] = {dims[2], dims[0], dims[1],dims [3]}; + c2s_dset0(out, dims1, counts1); +} + +void c2s_grids_zset0(double complex *out, FINT *dims, FINT *counts) +{ + FINT counts1[4] = {counts[2], counts[0], counts[1], counts[3]}; + FINT dims1[4] = {dims[2], dims[0], dims[1],dims [3]}; + c2s_zset0(out, dims1, counts1); +} + +/* + * use f_ket to transform k,l for gctr(i,j,k,l), where + * sizsph = nbra * (2*l+1) + * sizcart = nbra * (l*(l+1)/2) + * and return the pointer to the buffer which holds the transformed gctr + */ +static double *sph2e_inner(double *gsph, double *gcart, + FINT l, FINT nbra, FINT ncall, FINT sizsph, FINT sizcart) +{ + FINT n; + switch (l) { +#ifdef PYPZPX + case 0: + return gcart; + case 1: + for (n = 0; n < ncall; n++) { + p_ket_cart2spheric(gsph+n*sizsph, gcart+n*sizcart, nbra, nbra, l); + } + break; +#else + case 0: case 1: + return gcart; +#endif + case 2: + for (n = 0; n < ncall; n++) { + d_ket_cart2spheric(gsph+n*sizsph, gcart+n*sizcart, nbra, nbra, l); + } + break; + case 3: + for (n = 0; n < ncall; n++) { + f_ket_cart2spheric(gsph+n*sizsph, gcart+n*sizcart, nbra, nbra, l); + } + break; + case 4: + for (n = 0; n < ncall; n++) { + g_ket_cart2spheric(gsph+n*sizsph, gcart+n*sizcart, nbra, nbra, l); + } + break; + default: + for (n = 0; n < ncall; n++) { + a_ket_cart2spheric(gsph+n*sizsph, gcart+n*sizcart, nbra, nbra, l); + } + } + return gsph; +} + +/* + * 1e integrals, cartesian to real spheric. + */ +void c2s_sph_1e(double *opij, double *gctr, FINT *dims, + CINTEnvVars *envs, double *cache) +{ + FINT i_l = envs->i_l; + FINT j_l = envs->j_l; + FINT i_ctr = envs->x_ctr[0]; + FINT j_ctr = envs->x_ctr[1]; + FINT di = i_l * 2 + 1; + FINT dj = j_l * 2 + 1; + FINT ni = dims[0]; + FINT nj = dims[1]; + FINT ofj = ni * dj; + FINT nfi = envs->nfi; + FINT nf = envs->nf; + FINT ic, jc; + FINT buflen = nfi*dj; + double *buf1, *buf2; + MALLOC_INSTACK(buf1, buflen); + MALLOC_INSTACK(buf2, buflen); + double *pij; + double *tmp1; + + for (jc = 0; jc < j_ctr; jc++) { + for (ic = 0; ic < i_ctr; ic++) { + tmp1 = (c2s_ket_sph[j_l])(buf1, gctr, nfi, nfi, j_l); + tmp1 = (c2s_bra_sph[i_l])(buf2, dj, tmp1, i_l); + pij = opij + ofj * jc + di * ic; + dcopy_ij(pij, tmp1, ni, nj, di, dj); + gctr += nf; + } } +} + +/* + * 1e integrals, cartesian to spin-free spinor. + */ +void c2s_sf_1e(double complex *opij, double *gctr, FINT *dims, + CINTEnvVars *envs, double *cache) +{ + FINT *shls = envs->shls; + FINT *bas = envs->bas; + FINT i_sh = shls[0]; + FINT j_sh = shls[1]; + FINT i_l = envs->i_l; + FINT j_l = envs->j_l; + FINT i_kp = bas(KAPPA_OF, i_sh); + FINT j_kp = bas(KAPPA_OF, j_sh); + FINT i_ctr = envs->x_ctr[0]; + FINT j_ctr = envs->x_ctr[1]; + FINT di = _len_spinor(i_kp, i_l); + FINT dj = _len_spinor(j_kp, j_l); + FINT ni = dims[0]; + FINT nj = dims[1]; + FINT ofj = ni * dj; + FINT nfj = envs->nfj; + FINT nf2j = nfj + nfj; + FINT nf = envs->nf; + FINT ic, jc; + double *tmp1R, *tmp1I, *tmp2R, *tmp2I; + MALLOC_INSTACK(tmp1R, di*nf2j); + MALLOC_INSTACK(tmp1I, di*nf2j); + MALLOC_INSTACK(tmp2R, di*dj); + MALLOC_INSTACK(tmp2I, di*dj); + + for (jc = 0; jc < j_ctr; jc++) { + for (ic = 0; ic < i_ctr; ic++) { + a_bra_cart2spinor_sf(tmp1R, tmp1I, NULL, NULL, NULL, gctr, nfj, i_kp, i_l); + a_ket_cart2spinor(tmp2R, tmp2I, tmp1R, tmp1I, di, j_kp, j_l); + zcopy_ij(opij+ofj*jc+di*ic, tmp2R, tmp2I, ni, nj, di, dj); + gctr += nf; + } } +} + +void c2s_sf_1ei(double complex *opij, double *gctr, FINT *dims, + CINTEnvVars *envs, double *cache) +{ + FINT *shls = envs->shls; + FINT *bas = envs->bas; + FINT i_sh = shls[0]; + FINT j_sh = shls[1]; + FINT i_l = envs->i_l; + FINT j_l = envs->j_l; + FINT i_kp = bas(KAPPA_OF, i_sh); + FINT j_kp = bas(KAPPA_OF, j_sh); + FINT i_ctr = envs->x_ctr[0]; + FINT j_ctr = envs->x_ctr[1]; + FINT di = _len_spinor(i_kp, i_l); + FINT dj = _len_spinor(j_kp, j_l); + FINT ni = dims[0]; + FINT nj = dims[1]; + FINT ofj = ni * dj; + FINT nfj = envs->nfj; + FINT nf2j = nfj + nfj; + FINT nf = envs->nf; + FINT ic, jc; + double *tmp1R, *tmp1I, *tmp2R, *tmp2I; + MALLOC_INSTACK(tmp1R, di*nf2j); + MALLOC_INSTACK(tmp1I, di*nf2j); + MALLOC_INSTACK(tmp2R, di*dj); + MALLOC_INSTACK(tmp2I, di*dj); + + for (jc = 0; jc < j_ctr; jc++) { + for (ic = 0; ic < i_ctr; ic++) { + a_bra_cart2spinor_sf(tmp1R, tmp1I, NULL, NULL, NULL, gctr, nfj, i_kp, i_l); + a_iket_cart2spinor(tmp2R, tmp2I, tmp1R, tmp1I, di, j_kp, j_l); + zcopy_ij(opij+ofj*jc+di*ic, tmp2R, tmp2I, ni, nj, di, dj); + gctr += nf; + } } +} + +/* + * 1e integrals, cartesian to spinor. + */ +void c2s_si_1e(double complex *opij, double *gctr, FINT *dims, + CINTEnvVars *envs, double *cache) +{ + FINT *shls = envs->shls; + FINT *bas = envs->bas; + FINT i_sh = shls[0]; + FINT j_sh = shls[1]; + FINT i_l = envs->i_l; + FINT j_l = envs->j_l; + FINT i_kp = bas(KAPPA_OF, i_sh); + FINT j_kp = bas(KAPPA_OF, j_sh); + FINT i_ctr = envs->x_ctr[0]; + FINT j_ctr = envs->x_ctr[1]; + FINT di = _len_spinor(i_kp, i_l); + FINT dj = _len_spinor(j_kp, j_l); + FINT ni = dims[0]; + FINT nj = dims[1]; + FINT ofj = ni * dj; + FINT nfi = envs->nfi; + FINT nfj = envs->nfj; + FINT nf2i = nfi + nfi; + FINT nf2j = nfj + nfj; + FINT nf = envs->nf; + FINT ic, jc; + double *gc_x = gctr; + double *gc_y = gc_x + nf * i_ctr * j_ctr; + double *gc_z = gc_y + nf * i_ctr * j_ctr; + double *gc_1 = gc_z + nf * i_ctr * j_ctr; + double *tmp1R, *tmp1I, *tmp2R, *tmp2I; + MALLOC_INSTACK(tmp1R, di*nf2j); + MALLOC_INSTACK(tmp1I, di*nf2j); + MALLOC_INSTACK(tmp2R, di*dj); + MALLOC_INSTACK(tmp2I, di*dj); + + for (jc = 0; jc < j_ctr; jc++) { + for (ic = 0; ic < i_ctr; ic++) { + a_bra_cart2spinor_si(tmp1R, tmp1I, gc_x, gc_y, gc_z, gc_1, nfj, i_kp, i_l); + a_ket_cart2spinor(tmp2R, tmp2I, tmp1R, tmp1I, di, j_kp, j_l); + zcopy_ij(opij+ofj*jc+di*ic, tmp2R, tmp2I, ni, nj, di, dj); + + gc_x += nf; + gc_y += nf; + gc_z += nf; + gc_1 += nf; + } } +} +void c2s_si_1ei(double complex *opij, double *gctr, FINT *dims, + CINTEnvVars *envs, double *cache) +{ + FINT *shls = envs->shls; + FINT *bas = envs->bas; + FINT i_sh = shls[0]; + FINT j_sh = shls[1]; + FINT i_l = envs->i_l; + FINT j_l = envs->j_l; + FINT i_kp = bas(KAPPA_OF, i_sh); + FINT j_kp = bas(KAPPA_OF, j_sh); + FINT i_ctr = envs->x_ctr[0]; + FINT j_ctr = envs->x_ctr[1]; + FINT di = _len_spinor(i_kp, i_l); + FINT dj = _len_spinor(j_kp, j_l); + FINT ni = dims[0]; + FINT nj = dims[1]; + FINT ofj = ni * dj; + FINT nfi = envs->nfi; + FINT nfj = envs->nfj; + FINT nf2i = nfi + nfi; + FINT nf2j = nfj + nfj; + FINT nf = envs->nf; + FINT ic, jc; + double *gc_x = gctr; + double *gc_y = gc_x + nf * i_ctr * j_ctr; + double *gc_z = gc_y + nf * i_ctr * j_ctr; + double *gc_1 = gc_z + nf * i_ctr * j_ctr; + double *tmp1R, *tmp1I, *tmp2R, *tmp2I; + MALLOC_INSTACK(tmp1R, di*nf2j); + MALLOC_INSTACK(tmp1I, di*nf2j); + MALLOC_INSTACK(tmp2R, di*dj); + MALLOC_INSTACK(tmp2I, di*dj); + + for (jc = 0; jc < j_ctr; jc++) { + for (ic = 0; ic < i_ctr; ic++) { + a_bra_cart2spinor_si(tmp1R, tmp1I, gc_x, gc_y, gc_z, gc_1, nfj, i_kp, i_l); + a_iket_cart2spinor(tmp2R, tmp2I, tmp1R, tmp1I, di, j_kp, j_l); + zcopy_ij(opij+ofj*jc+di*ic, tmp2R, tmp2I, ni, nj, di, dj); + + gc_x += nf; + gc_y += nf; + gc_z += nf; + gc_1 += nf; + } } +} + +void c2s_sph_1e_grids(double *out, double *gctr, FINT *dims, + CINTEnvVars *envs, double *cache) +{ + FINT ngrids = envs->ngrids; + FINT i_l = envs->i_l; + FINT j_l = envs->j_l; + FINT i_ctr = envs->x_ctr[0]; + FINT j_ctr = envs->x_ctr[1]; + FINT di = i_l * 2 + 1; + FINT dj = j_l * 2 + 1; + FINT ni = dims[0]; + FINT nj = dims[1]; + size_t Ng = dims[2]; + FINT ofj = ni * dj; + FINT nfi = envs->nfi; + FINT nf = envs->nf; + FINT ic, jc, grids_offset; + FINT bgrids, bgrids_di, bgrids_nfi; + FINT buflen = GRID_BLKSIZE * nfi * dj; + double *buf1, *buf2; + MALLOC_ALIGN8_INSTACK(buf1, buflen); + MALLOC_ALIGN8_INSTACK(buf2, buflen); + double *pij; + double *tmp1; + + for (grids_offset = 0; grids_offset < ngrids; grids_offset += GRID_BLKSIZE) { + bgrids = MIN(ngrids - grids_offset, GRID_BLKSIZE); + bgrids_di = bgrids * di; + bgrids_nfi = bgrids * nfi; + for (jc = 0; jc < j_ctr; jc++) { + for (ic = 0; ic < i_ctr; ic++) { + tmp1 = (c2s_ket_sph[j_l])(buf1, gctr, bgrids_nfi, bgrids_nfi, j_l); + tmp1 = sph2e_inner(buf2, tmp1, i_l, bgrids, dj, bgrids_di, bgrids_nfi); + pij = out + Ng * (ofj * jc + di * ic) + grids_offset; + dcopy_grids_ij(pij, tmp1, Ng, ni, nj, bgrids, di, dj); + gctr += bgrids * nf; + } } + } +} + +void c2s_cart_1e_grids(double *out, double *gctr, FINT *dims, + CINTEnvVars *envs, double *cache) +{ + FINT ngrids = envs->ngrids; + FINT i_ctr = envs->x_ctr[0]; + FINT j_ctr = envs->x_ctr[1]; + FINT ni = dims[0]; + FINT nj = dims[1]; + size_t Ng = dims[2]; + FINT nfi = envs->nfi; + FINT nfj = envs->nfj; + FINT nf = envs->nf; + FINT ofj = ni * nfj; + FINT ic, jc, grids_offset; + FINT bgrids; + double *pij; + + for (grids_offset = 0; grids_offset < ngrids; grids_offset += GRID_BLKSIZE) { + bgrids = MIN(ngrids - grids_offset, GRID_BLKSIZE); + for (jc = 0; jc < j_ctr; jc++) { + for (ic = 0; ic < i_ctr; ic++) { + pij = out + Ng * (ofj * jc + nfi * ic) + grids_offset; + dcopy_grids_ij(pij, gctr, Ng, ni, nj, bgrids, nfi, nfj); + gctr += bgrids * nf; + } } + } +} + +/* + * 1e-grids integrals, cartesian to spin-free spinor. + */ +void c2s_sf_1e_grids(double complex *out, double *gctr, FINT *dims, + CINTEnvVars *envs, double *cache) +{ + FINT ngrids = envs->ngrids; + FINT *shls = envs->shls; + FINT *bas = envs->bas; + FINT i_sh = shls[0]; + FINT j_sh = shls[1]; + FINT i_l = envs->i_l; + FINT j_l = envs->j_l; + FINT i_kp = bas(KAPPA_OF, i_sh); + FINT j_kp = bas(KAPPA_OF, j_sh); + FINT i_ctr = envs->x_ctr[0]; + FINT j_ctr = envs->x_ctr[1]; + FINT di = _len_spinor(i_kp, i_l); + FINT dj = _len_spinor(j_kp, j_l); + FINT ni = dims[0]; + FINT nj = dims[1]; + size_t Ng = dims[2]; + FINT ofj = ni * dj; + FINT nfi = envs->nfi; + FINT nfj = envs->nfj; + FINT nf2j = nfj + nfj; + FINT nf = envs->nf; + FINT ic, jc, grids_offset; + FINT bgrids, bgrids_di; + FINT buflen = GRID_BLKSIZE * di * nf2j; + double *tmp1R, *tmp1I, *tmp2R, *tmp2I; + MALLOC_ALIGN8_INSTACK(tmp1R, buflen); + MALLOC_ALIGN8_INSTACK(tmp1I, buflen); + MALLOC_ALIGN8_INSTACK(tmp2R, buflen); + MALLOC_ALIGN8_INSTACK(tmp2I, buflen); + double complex *pij; + + for (grids_offset = 0; grids_offset < ngrids; grids_offset += GRID_BLKSIZE) { + bgrids = MIN(ngrids - grids_offset, GRID_BLKSIZE); + bgrids_di = bgrids * di; + for (jc = 0; jc < j_ctr; jc++) { + for (ic = 0; ic < i_ctr; ic++) { + a_bra1_cart2spinor_sf(tmp1R, tmp1I, NULL, NULL, NULL, gctr, bgrids, nfj, i_kp, i_l); + a_ket_cart2spinor(tmp2R, tmp2I, tmp1R, tmp1I, bgrids_di, j_kp, j_l); + pij = out + Ng * (ofj * jc + di * ic) + grids_offset; + zcopy_grids_ij(pij, tmp2R, tmp2I, Ng, ni, nj, bgrids, di, dj); + gctr += bgrids * nf; + } } + } +} +void c2s_sf_1e_gridsi(double complex *out, double *gctr, FINT *dims, + CINTEnvVars *envs, double *cache) +{ + FINT ngrids = envs->ngrids; + FINT *shls = envs->shls; + FINT *bas = envs->bas; + FINT i_sh = shls[0]; + FINT j_sh = shls[1]; + FINT i_l = envs->i_l; + FINT j_l = envs->j_l; + FINT i_kp = bas(KAPPA_OF, i_sh); + FINT j_kp = bas(KAPPA_OF, j_sh); + FINT i_ctr = envs->x_ctr[0]; + FINT j_ctr = envs->x_ctr[1]; + FINT di = _len_spinor(i_kp, i_l); + FINT dj = _len_spinor(j_kp, j_l); + FINT ni = dims[0]; + FINT nj = dims[1]; + size_t Ng = dims[2]; + FINT ofj = ni * dj; + FINT nfi = envs->nfi; + FINT nfj = envs->nfj; + FINT nf2j = nfj + nfj; + FINT nf = envs->nf; + FINT ic, jc, grids_offset; + FINT bgrids, bgrids_di; + FINT buflen = GRID_BLKSIZE * di * nf2j; + double *tmp1R, *tmp1I, *tmp2R, *tmp2I; + MALLOC_ALIGN8_INSTACK(tmp1R, buflen); + MALLOC_ALIGN8_INSTACK(tmp1I, buflen); + MALLOC_ALIGN8_INSTACK(tmp2R, buflen); + MALLOC_ALIGN8_INSTACK(tmp2I, buflen); + double complex *pij; + + for (grids_offset = 0; grids_offset < ngrids; grids_offset += GRID_BLKSIZE) { + bgrids = MIN(ngrids - grids_offset, GRID_BLKSIZE); + bgrids_di = bgrids * di; + for (jc = 0; jc < j_ctr; jc++) { + for (ic = 0; ic < i_ctr; ic++) { + a_bra1_cart2spinor_sf(tmp1R, tmp1I, NULL, NULL, NULL, gctr, bgrids, nfj, i_kp, i_l); + a_iket_cart2spinor(tmp2R, tmp2I, tmp1R, tmp1I, bgrids_di, j_kp, j_l); + pij = out + Ng * (ofj * jc + di * ic) + grids_offset; + zcopy_grids_ij(pij, tmp2R, tmp2I, Ng, ni, nj, bgrids, di, dj); + gctr += bgrids * nf; + } } + } +} +void c2s_si_1e_grids(double complex *out, double *gctr, FINT *dims, + CINTEnvVars *envs, double *cache) +{ + FINT ngrids = envs->ngrids; + FINT *shls = envs->shls; + FINT *bas = envs->bas; + FINT i_sh = shls[0]; + FINT j_sh = shls[1]; + FINT i_l = envs->i_l; + FINT j_l = envs->j_l; + FINT i_kp = bas(KAPPA_OF, i_sh); + FINT j_kp = bas(KAPPA_OF, j_sh); + FINT i_ctr = envs->x_ctr[0]; + FINT j_ctr = envs->x_ctr[1]; + FINT di = _len_spinor(i_kp, i_l); + FINT dj = _len_spinor(j_kp, j_l); + FINT ni = dims[0]; + FINT nj = dims[1]; + size_t Ng = dims[2]; + FINT ofj = ni * dj; + FINT nfi = envs->nfi; + FINT nfj = envs->nfj; + FINT nf2i = nfi + nfi; + FINT nf2j = nfj + nfj; + FINT nf = envs->nf; + FINT ic, jc, grids_offset; + FINT bgrids, bgrids_di, bgrids_nf; + double *gc_x = gctr; + double *gc_y = gc_x + ngrids * nf * i_ctr * j_ctr; + double *gc_z = gc_y + ngrids * nf * i_ctr * j_ctr; + double *gc_1 = gc_z + ngrids * nf * i_ctr * j_ctr; + FINT buflen = GRID_BLKSIZE * di * nf2j; + double *tmp1R, *tmp1I, *tmp2R, *tmp2I; + MALLOC_ALIGN8_INSTACK(tmp1R, buflen); + MALLOC_ALIGN8_INSTACK(tmp1I, buflen); + MALLOC_ALIGN8_INSTACK(tmp2R, buflen); + MALLOC_ALIGN8_INSTACK(tmp2I, buflen); + double complex *pij; + + for (grids_offset = 0; grids_offset < ngrids; grids_offset += GRID_BLKSIZE) { + bgrids = MIN(ngrids - grids_offset, GRID_BLKSIZE); + bgrids_di = bgrids * di; + bgrids_nf = bgrids * nf; + for (jc = 0; jc < j_ctr; jc++) { + for (ic = 0; ic < i_ctr; ic++) { + a_bra1_cart2spinor_si(tmp1R, tmp1I, gc_x, gc_y, gc_z, gc_1, bgrids, nfj, i_kp, i_l); + a_ket_cart2spinor(tmp2R, tmp2I, tmp1R, tmp1I, bgrids_di, j_kp, j_l); + pij = out + Ng * (ofj * jc + di * ic) + grids_offset; + zcopy_grids_ij(pij, tmp2R, tmp2I, Ng, ni, nj, bgrids, di, dj); + gc_x += bgrids_nf; + gc_y += bgrids_nf; + gc_z += bgrids_nf; + gc_1 += bgrids_nf; + } } + } +} +void c2s_si_1e_gridsi(double complex *out, double *gctr, FINT *dims, + CINTEnvVars *envs, double *cache) +{ + FINT ngrids = envs->ngrids; + FINT *shls = envs->shls; + FINT *bas = envs->bas; + FINT i_sh = shls[0]; + FINT j_sh = shls[1]; + FINT i_l = envs->i_l; + FINT j_l = envs->j_l; + FINT i_kp = bas(KAPPA_OF, i_sh); + FINT j_kp = bas(KAPPA_OF, j_sh); + FINT i_ctr = envs->x_ctr[0]; + FINT j_ctr = envs->x_ctr[1]; + FINT di = _len_spinor(i_kp, i_l); + FINT dj = _len_spinor(j_kp, j_l); + FINT ni = dims[0]; + FINT nj = dims[1]; + size_t Ng = dims[2]; + FINT ofj = ni * dj; + FINT nfi = envs->nfi; + FINT nfj = envs->nfj; + FINT nf2i = nfi + nfi; + FINT nf2j = nfj + nfj; + FINT nf = envs->nf; + FINT ic, jc, grids_offset; + FINT bgrids, bgrids_di, bgrids_nf; + double *gc_x = gctr; + double *gc_y = gc_x + ngrids * nf * i_ctr * j_ctr; + double *gc_z = gc_y + ngrids * nf * i_ctr * j_ctr; + double *gc_1 = gc_z + ngrids * nf * i_ctr * j_ctr; + FINT buflen = GRID_BLKSIZE * di * nf2j; + double *tmp1R, *tmp1I, *tmp2R, *tmp2I; + MALLOC_ALIGN8_INSTACK(tmp1R, buflen); + MALLOC_ALIGN8_INSTACK(tmp1I, buflen); + MALLOC_ALIGN8_INSTACK(tmp2R, buflen); + MALLOC_ALIGN8_INSTACK(tmp2I, buflen); + double complex *pij; + + for (grids_offset = 0; grids_offset < ngrids; grids_offset += GRID_BLKSIZE) { + bgrids = MIN(ngrids - grids_offset, GRID_BLKSIZE); + bgrids_di = bgrids * di; + bgrids_nf = bgrids * nf; + for (jc = 0; jc < j_ctr; jc++) { + for (ic = 0; ic < i_ctr; ic++) { + a_bra1_cart2spinor_si(tmp1R, tmp1I, gc_x, gc_y, gc_z, gc_1, bgrids, nfj, i_kp, i_l); + a_iket_cart2spinor(tmp2R, tmp2I, tmp1R, tmp1I, bgrids_di, j_kp, j_l); + pij = out + Ng * (ofj * jc + di * ic) + grids_offset; + zcopy_grids_ij(pij, tmp2R, tmp2I, Ng, ni, nj, bgrids, di, dj); + gc_x += bgrids_nf; + gc_y += bgrids_nf; + gc_z += bgrids_nf; + gc_1 += bgrids_nf; + } } + } +} + +/* + * 2e integrals, cartesian to real spherical functions. + * + * gctr: Cartesian GTO integrals, ordered as + */ +void c2s_sph_2e1(double *out, double *gctr, FINT *dims, + CINTEnvVars *envs, double *cache) +{ + FINT i_l = envs->i_l; + FINT j_l = envs->j_l; + FINT k_l = envs->k_l; + FINT l_l = envs->l_l; + FINT i_ctr = envs->x_ctr[0]; + FINT j_ctr = envs->x_ctr[1]; + FINT k_ctr = envs->x_ctr[2]; + FINT l_ctr = envs->x_ctr[3]; + FINT di = i_l * 2 + 1; + FINT dj = j_l * 2 + 1; + FINT dk = k_l * 2 + 1; + FINT dl = l_l * 2 + 1; + FINT ni = dims[0]; + FINT nj = dims[1]; + FINT nk = dims[2]; + FINT nl = dims[3]; + FINT nfi = envs->nfi; + FINT nfk = envs->nfk; + FINT nfl = envs->nfl; + FINT nfik = nfi * nfk; + FINT nfikl = nfik * nfl; + FINT dlj = dl * dj; + FINT nf = envs->nf; + FINT ofj = ni * dj; + FINT ofk = ni * nj * dk; + FINT ofl = ni * nj * nk * dl; + FINT ic, jc, kc, lc; + FINT buflen = nfikl*dj; + double *buf1; + MALLOC_INSTACK(buf1, buflen*4); + double *buf2 = buf1 + buflen; + double *buf3 = buf2 + buflen; + double *buf4 = buf3 + buflen; + double *pout, *tmp1; + + for (lc = 0; lc < l_ctr; lc++) { + for (kc = 0; kc < k_ctr; kc++) { + for (jc = 0; jc < j_ctr; jc++) { + for (ic = 0; ic < i_ctr; ic++) { + tmp1 = (c2s_ket_sph[j_l])(buf1, gctr, nfikl, nfikl, j_l); + tmp1 = sph2e_inner(buf2, tmp1, l_l, nfik, dj, nfik*dl, nfikl); + tmp1 = sph2e_inner(buf3, tmp1, k_l, nfi, dlj, nfi*dk, nfik); + + tmp1 = (c2s_bra_sph[i_l])(buf4, dk*dlj, tmp1, i_l); + + pout = out + ofl * lc + ofk * kc + ofj * jc + di * ic; + dcopy_iklj(pout, tmp1, ni, nj, nk, nl, di, dj, dk, dl); + gctr += nf; + } } } } +} + +/* + * 2e integrals, cartesian to spin-free spinor for electron 1. + * + * gctr: Cartesian GTO integrals, ordered as + * opij: partially transformed GTO integrals, ordered as + */ +void c2s_sf_2e1(double *opij, double *gctr, FINT *dims, + CINTEnvVars *envs, double *cache) +{ + FINT *shls = envs->shls; + FINT *bas = envs->bas; + FINT i_sh = shls[0]; + FINT j_sh = shls[1]; + FINT i_l = envs->i_l; + FINT j_l = envs->j_l; + FINT i_kp = bas(KAPPA_OF, i_sh); + FINT j_kp = bas(KAPPA_OF, j_sh); + FINT i_ctr = envs->x_ctr[0]; + FINT j_ctr = envs->x_ctr[1]; + FINT k_ctr = envs->x_ctr[2]; + FINT l_ctr = envs->x_ctr[3]; + FINT di = _len_spinor(i_kp, i_l); + FINT dj = _len_spinor(j_kp, j_l); + FINT nfj = envs->nfj; + FINT nfk = envs->nfk; + FINT nfl = envs->nfl; + FINT nf2j = nfj + nfj; + FINT nf = envs->nf; + FINT no = di * nfk * nfl * dj; + FINT d_i = di * nfk * nfl; + FINT d_j = nfk * nfl * nfj; + FINT i; + FINT buflen = di * nfk * nfl * nf2j; + double *tmp1R, *tmp1I; + MALLOC_INSTACK(tmp1R, buflen); + MALLOC_INSTACK(tmp1I, buflen); + + for (i = 0; i < i_ctr * j_ctr * k_ctr * l_ctr; i++) { + a_bra_cart2spinor_sf(tmp1R, tmp1I, NULL, NULL, NULL, gctr, d_j, i_kp, i_l); + a_ket_cart2spinor(opij, opij+no, tmp1R, tmp1I, d_i, j_kp, j_l); + gctr += nf; + opij += no * OF_CMPLX; + } +} + +void c2s_sf_2e1i(double *opij, double *gctr, FINT *dims, + CINTEnvVars *envs, double *cache) +{ + FINT *shls = envs->shls; + FINT *bas = envs->bas; + FINT i_sh = shls[0]; + FINT j_sh = shls[1]; + FINT i_l = envs->i_l; + FINT j_l = envs->j_l; + FINT i_kp = bas(KAPPA_OF, i_sh); + FINT j_kp = bas(KAPPA_OF, j_sh); + FINT i_ctr = envs->x_ctr[0]; + FINT j_ctr = envs->x_ctr[1]; + FINT k_ctr = envs->x_ctr[2]; + FINT l_ctr = envs->x_ctr[3]; + FINT di = _len_spinor(i_kp, i_l); + FINT dj = _len_spinor(j_kp, j_l); + FINT nfj = envs->nfj; + FINT nfk = envs->nfk; + FINT nfl = envs->nfl; + FINT nf2j = nfj + nfj; + FINT nf = envs->nf; + FINT no = di * nfk * nfl * dj; + FINT d_i = di * nfk * nfl; + FINT d_j = nfk * nfl * nfj; + FINT i; + FINT len1 = di * nfk * nfl * nf2j; + double *tmp1R, *tmp1I; + MALLOC_INSTACK(tmp1R, len1); + MALLOC_INSTACK(tmp1I, len1); + + for (i = 0; i < i_ctr * j_ctr * k_ctr * l_ctr; i++) { + a_bra_cart2spinor_sf(tmp1R, tmp1I, NULL, NULL, NULL, gctr, d_j, i_kp, i_l); + a_iket_cart2spinor(opij, opij+no, tmp1R, tmp1I, d_i, j_kp, j_l); + gctr += nf; + opij += no * OF_CMPLX; + } +} + +/* + * 2e integrals, cartesian to spin-free spinor for electron 2. + * + * opij: partial transformed GTO integrals, ordered as + */ +void c2s_sf_2e2(double complex *fijkl, double *opij, FINT *dims, + CINTEnvVars *envs, double *cache) +{ + FINT *shls = envs->shls; + FINT *bas = envs->bas; + FINT i_sh = shls[0]; + FINT j_sh = shls[1]; + FINT k_sh = shls[2]; + FINT l_sh = shls[3]; + FINT i_l = envs->i_l; + FINT j_l = envs->j_l; + FINT k_l = envs->k_l; + FINT l_l = envs->l_l; + FINT i_kp = bas(KAPPA_OF, i_sh); + FINT j_kp = bas(KAPPA_OF, j_sh); + FINT k_kp = bas(KAPPA_OF, k_sh); + FINT l_kp = bas(KAPPA_OF, l_sh); + FINT i_ctr = envs->x_ctr[0]; + FINT j_ctr = envs->x_ctr[1]; + FINT k_ctr = envs->x_ctr[2]; + FINT l_ctr = envs->x_ctr[3]; + FINT di = _len_spinor(i_kp, i_l); + FINT dj = _len_spinor(j_kp, j_l); + FINT dk = _len_spinor(k_kp, k_l); + FINT dl = _len_spinor(l_kp, l_l); + FINT ni = dims[0]; + FINT nj = dims[1]; + FINT nk = dims[2]; + FINT nl = dims[3]; + FINT nfk = envs->nfk; + FINT nfl = envs->nfl; + FINT nf2k = nfk + nfk; + FINT nf2l = nfl + nfl; + FINT nop = di * nfk * nfl * dj; + FINT ofj = ni * dj; + FINT ofk = ni * nj * dk; + FINT ofl = ni * nj * nk * dl; + FINT ic, jc, kc, lc; + FINT len1 = di * dk * nf2l * dj; + FINT len2 = di * dk * dl * dj; + double *tmp1R, *tmp1I, *tmp2R, *tmp2I; + MALLOC_INSTACK(tmp1R, len1); + MALLOC_INSTACK(tmp1I, len1); + MALLOC_INSTACK(tmp2R, len2); + MALLOC_INSTACK(tmp2I, len2); + double complex *pfijkl; + + for (lc = 0; lc < l_ctr; lc++) { + for (kc = 0; kc < k_ctr; kc++) { + for (jc = 0; jc < j_ctr; jc++) { + for (ic = 0; ic < i_ctr; ic++) { + a_bra1_cart2spinor_zf(tmp1R, tmp1I, NULL, NULL, NULL, opij, di, nfl*dj, k_kp, k_l); + a_ket1_cart2spinor(tmp2R, tmp2I, tmp1R, tmp1I, di*dk, dj, l_kp, l_l); + pfijkl = fijkl + (ofl * lc + ofk * kc + ofj * jc + di * ic); + zcopy_iklj(pfijkl, tmp2R, tmp2I, ni, nj, nk, nl, di, dj, dk, dl); + opij += nop * OF_CMPLX; + } } } } +} +void c2s_sf_2e2i(double complex *fijkl, double *opij, FINT *dims, + CINTEnvVars *envs, double *cache) +{ + FINT *shls = envs->shls; + FINT *bas = envs->bas; + FINT i_sh = shls[0]; + FINT j_sh = shls[1]; + FINT k_sh = shls[2]; + FINT l_sh = shls[3]; + FINT i_l = envs->i_l; + FINT j_l = envs->j_l; + FINT k_l = envs->k_l; + FINT l_l = envs->l_l; + FINT i_kp = bas(KAPPA_OF, i_sh); + FINT j_kp = bas(KAPPA_OF, j_sh); + FINT k_kp = bas(KAPPA_OF, k_sh); + FINT l_kp = bas(KAPPA_OF, l_sh); + FINT i_ctr = envs->x_ctr[0]; + FINT j_ctr = envs->x_ctr[1]; + FINT k_ctr = envs->x_ctr[2]; + FINT l_ctr = envs->x_ctr[3]; + FINT di = _len_spinor(i_kp, i_l); + FINT dj = _len_spinor(j_kp, j_l); + FINT dk = _len_spinor(k_kp, k_l); + FINT dl = _len_spinor(l_kp, l_l); + FINT ni = dims[0]; + FINT nj = dims[1]; + FINT nk = dims[2]; + FINT nl = dims[3]; + FINT nfk = envs->nfk; + FINT nfl = envs->nfl; + FINT nf2k = nfk + nfk; + FINT nf2l = nfl + nfl; + FINT nop = di * nfk * nfl * dj; + FINT ofj = ni * dj; + FINT ofk = ni * nj * dk; + FINT ofl = ni * nj * nk * dl; + FINT ic, jc, kc, lc; + FINT len2 = di * dk * dl * dj; + FINT len1 = di * dk * nf2l * dj; + double *tmp1R, *tmp1I, *tmp2R, *tmp2I; + MALLOC_INSTACK(tmp1R, len1); + MALLOC_INSTACK(tmp1I, len1); + MALLOC_INSTACK(tmp2R, len2); + MALLOC_INSTACK(tmp2I, len2); + double complex *pfijkl; + + for (lc = 0; lc < l_ctr; lc++) { + for (kc = 0; kc < k_ctr; kc++) { + for (jc = 0; jc < j_ctr; jc++) { + for (ic = 0; ic < i_ctr; ic++) { + a_bra1_cart2spinor_zf(tmp1R, tmp1I, NULL, NULL, NULL, opij, di, nfl*dj, k_kp, k_l); + a_iket1_cart2spinor(tmp2R, tmp2I, tmp1R, tmp1I, di*dk, dj, l_kp, l_l); + pfijkl = fijkl + (ofl * lc + ofk * kc + ofj * jc + di * ic); + zcopy_iklj(pfijkl, tmp2R, tmp2I, ni, nj, nk, nl, di, dj, dk, dl); + opij += nop * OF_CMPLX; + } } } } +} + +/* + * 2e integrals, cartesian to spinor for electron 1. + * + * gctr: Cartesian GTO integrals, ordered as + * opij: partial transformed GTO integrals, ordered as + */ +void c2s_si_2e1(double *opij, double *gctr, FINT *dims, + CINTEnvVars *envs, double *cache) +{ + FINT *shls = envs->shls; + FINT *bas = envs->bas; + FINT i_sh = shls[0]; + FINT j_sh = shls[1]; + FINT i_l = envs->i_l; + FINT j_l = envs->j_l; + FINT i_kp = bas(KAPPA_OF, i_sh); + FINT j_kp = bas(KAPPA_OF, j_sh); + FINT i_ctr = envs->x_ctr[0]; + FINT j_ctr = envs->x_ctr[1]; + FINT k_ctr = envs->x_ctr[2]; + FINT l_ctr = envs->x_ctr[3]; + FINT di = _len_spinor(i_kp, i_l); + FINT dj = _len_spinor(j_kp, j_l); + FINT nfi = envs->nfi; + FINT nfj = envs->nfj; + FINT nfk = envs->nfk; + FINT nfl = envs->nfl; + FINT nf2i = nfi + nfi; + FINT nf2j = nfj + nfj; + FINT nf = envs->nf; + FINT no = di * nfk * nfl * dj; + FINT d_i = di * nfk * nfl; + FINT d_j = nfk * nfl * nfj; + FINT i; + double *gc_x = gctr; + double *gc_y = gc_x + nf * i_ctr * j_ctr * k_ctr * l_ctr; + double *gc_z = gc_y + nf * i_ctr * j_ctr * k_ctr * l_ctr; + double *gc_1 = gc_z + nf * i_ctr * j_ctr * k_ctr * l_ctr; + FINT len1 = di * nfk * nfl * nf2j; + double *tmp1R, *tmp1I; + MALLOC_INSTACK(tmp1R, len1); + MALLOC_INSTACK(tmp1I, len1); + + for (i = 0; i < i_ctr * j_ctr * k_ctr * l_ctr; i++) { + a_bra_cart2spinor_si(tmp1R, tmp1I, gc_x, gc_y, gc_z, gc_1, d_j, i_kp, i_l); + a_ket_cart2spinor(opij, opij+no, tmp1R, tmp1I, d_i, j_kp, j_l); + gc_x += nf; + gc_y += nf; + gc_z += nf; + gc_1 += nf; + opij += no * OF_CMPLX; + } +} +void c2s_si_2e1i(double *opij, double *gctr, FINT *dims, + CINTEnvVars *envs, double *cache) +{ + FINT *shls = envs->shls; + FINT *bas = envs->bas; + FINT i_sh = shls[0]; + FINT j_sh = shls[1]; + FINT i_l = envs->i_l; + FINT j_l = envs->j_l; + FINT i_kp = bas(KAPPA_OF, i_sh); + FINT j_kp = bas(KAPPA_OF, j_sh); + FINT i_ctr = envs->x_ctr[0]; + FINT j_ctr = envs->x_ctr[1]; + FINT k_ctr = envs->x_ctr[2]; + FINT l_ctr = envs->x_ctr[3]; + FINT di = _len_spinor(i_kp, i_l); + FINT dj = _len_spinor(j_kp, j_l); + FINT nfi = envs->nfi; + FINT nfj = envs->nfj; + FINT nfk = envs->nfk; + FINT nfl = envs->nfl; + FINT nf2i = nfi + nfi; + FINT nf2j = nfj + nfj; + FINT nf = envs->nf; + FINT no = di * nfk * nfl * dj; + FINT d_i = di * nfk * nfl; + FINT d_j = nfk * nfl * nfj; + FINT i; + double *gc_x = gctr; + double *gc_y = gc_x + nf * i_ctr * j_ctr * k_ctr * l_ctr; + double *gc_z = gc_y + nf * i_ctr * j_ctr * k_ctr * l_ctr; + double *gc_1 = gc_z + nf * i_ctr * j_ctr * k_ctr * l_ctr; + FINT len1 = di * nfk * nfl * nf2j; + double *tmp1R, *tmp1I; + MALLOC_INSTACK(tmp1R, len1); + MALLOC_INSTACK(tmp1I, len1); + + for (i = 0; i < i_ctr * j_ctr * k_ctr * l_ctr; i++) { + a_bra_cart2spinor_si(tmp1R, tmp1I, gc_x, gc_y, gc_z, gc_1, d_j, i_kp, i_l); + a_iket_cart2spinor(opij, opij+no, tmp1R, tmp1I, d_i, j_kp, j_l); + gc_x += nf; + gc_y += nf; + gc_z += nf; + gc_1 += nf; + opij += no * OF_CMPLX; + } +} + +void c2s_si_2e2(double complex *fijkl, double *opij, FINT *dims, + CINTEnvVars *envs, double *cache) +{ + FINT *shls = envs->shls; + FINT *bas = envs->bas; + FINT i_sh = shls[0]; + FINT j_sh = shls[1]; + FINT k_sh = shls[2]; + FINT l_sh = shls[3]; + FINT i_l = envs->i_l; + FINT j_l = envs->j_l; + FINT k_l = envs->k_l; + FINT l_l = envs->l_l; + FINT i_kp = bas(KAPPA_OF, i_sh); + FINT j_kp = bas(KAPPA_OF, j_sh); + FINT k_kp = bas(KAPPA_OF, k_sh); + FINT l_kp = bas(KAPPA_OF, l_sh); + FINT i_ctr = envs->x_ctr[0]; + FINT j_ctr = envs->x_ctr[1]; + FINT k_ctr = envs->x_ctr[2]; + FINT l_ctr = envs->x_ctr[3]; + FINT di = _len_spinor(i_kp, i_l); + FINT dj = _len_spinor(j_kp, j_l); + FINT dk = _len_spinor(k_kp, k_l); + FINT dl = _len_spinor(l_kp, l_l); + FINT ni = dims[0]; + FINT nj = dims[1]; + FINT nk = dims[2]; + FINT nl = dims[3]; + FINT nfk = envs->nfk; + FINT nfl = envs->nfl; + FINT nf2k = nfk + nfk; + FINT nf2l = nfl + nfl; + FINT nop = di * nfk * nfl * dj; + FINT ofj = ni * dj; + FINT ofk = ni * nj * dk; + FINT ofl = ni * nj * nk * dl; + FINT ic, jc, kc, lc; + double complex *pfijkl; + double *ox = opij; + double *oy = ox + nop * OF_CMPLX * i_ctr * j_ctr * k_ctr * l_ctr; + double *oz = oy + nop * OF_CMPLX * i_ctr * j_ctr * k_ctr * l_ctr; + double *o1 = oz + nop * OF_CMPLX * i_ctr * j_ctr * k_ctr * l_ctr; + FINT buflen = di * dk * nf2l * dj; + double *tmp1R, *tmp1I, *tmp2R, *tmp2I; + MALLOC_INSTACK(tmp1R, buflen); + MALLOC_INSTACK(tmp1I, buflen); + MALLOC_INSTACK(tmp2R, buflen); + MALLOC_INSTACK(tmp2I, buflen); + + for (lc = 0; lc < l_ctr; lc++) { + for (kc = 0; kc < k_ctr; kc++) { + for (jc = 0; jc < j_ctr; jc++) { + for (ic = 0; ic < i_ctr; ic++) { + a_bra1_cart2spinor_zi(tmp1R, tmp1I, ox, oy, oz, o1, di, nfl*dj, k_kp, k_l); + a_ket1_cart2spinor(tmp2R, tmp2I, tmp1R, tmp1I, di*dk, dj, l_kp, l_l); + pfijkl = fijkl + (ofl * lc + ofk * kc + ofj * jc + di * ic); + zcopy_iklj(pfijkl, tmp2R, tmp2I, ni, nj, nk, nl, di, dj, dk, dl); + ox += nop * OF_CMPLX; + oy += nop * OF_CMPLX; + oz += nop * OF_CMPLX; + o1 += nop * OF_CMPLX; + } } } } +} + +void c2s_si_2e2i(double complex *fijkl, double *opij, FINT *dims, + CINTEnvVars *envs, double *cache) +{ + FINT *shls = envs->shls; + FINT *bas = envs->bas; + FINT i_sh = shls[0]; + FINT j_sh = shls[1]; + FINT k_sh = shls[2]; + FINT l_sh = shls[3]; + FINT i_l = envs->i_l; + FINT j_l = envs->j_l; + FINT k_l = envs->k_l; + FINT l_l = envs->l_l; + FINT i_kp = bas(KAPPA_OF, i_sh); + FINT j_kp = bas(KAPPA_OF, j_sh); + FINT k_kp = bas(KAPPA_OF, k_sh); + FINT l_kp = bas(KAPPA_OF, l_sh); + FINT i_ctr = envs->x_ctr[0]; + FINT j_ctr = envs->x_ctr[1]; + FINT k_ctr = envs->x_ctr[2]; + FINT l_ctr = envs->x_ctr[3]; + FINT di = _len_spinor(i_kp, i_l); + FINT dj = _len_spinor(j_kp, j_l); + FINT dk = _len_spinor(k_kp, k_l); + FINT dl = _len_spinor(l_kp, l_l); + FINT ni = dims[0]; + FINT nj = dims[1]; + FINT nk = dims[2]; + FINT nl = dims[3]; + FINT nfk = envs->nfk; + FINT nfl = envs->nfl; + FINT nf2k = nfk + nfk; + FINT nf2l = nfl + nfl; + FINT nop = di * nfk * nfl * dj; + FINT ofj = ni * dj; + FINT ofk = ni * nj * dk; + FINT ofl = ni * nj * nk * dl; + FINT ic, jc, kc, lc; + double complex *pfijkl; + double *ox = opij; + double *oy = ox + nop * OF_CMPLX * i_ctr * j_ctr * k_ctr * l_ctr; + double *oz = oy + nop * OF_CMPLX * i_ctr * j_ctr * k_ctr * l_ctr; + double *o1 = oz + nop * OF_CMPLX * i_ctr * j_ctr * k_ctr * l_ctr; + FINT buflen = di * dk * nf2l * dj; + double *tmp1R, *tmp1I, *tmp2R, *tmp2I; + MALLOC_INSTACK(tmp2R, buflen); + MALLOC_INSTACK(tmp2I, buflen); + MALLOC_INSTACK(tmp1R, buflen); + MALLOC_INSTACK(tmp1I, buflen); + + for (lc = 0; lc < l_ctr; lc++) { + for (kc = 0; kc < k_ctr; kc++) { + for (jc = 0; jc < j_ctr; jc++) { + for (ic = 0; ic < i_ctr; ic++) { + a_bra1_cart2spinor_zi(tmp1R, tmp1I, ox, oy, oz, o1, di, nfl*dj, k_kp, k_l); + a_iket1_cart2spinor(tmp2R, tmp2I, tmp1R, tmp1I, di*dk, dj, l_kp, l_l); + pfijkl = fijkl + (ofl * lc + ofk * kc + ofj * jc + di * ic); + zcopy_iklj(pfijkl, tmp2R, tmp2I, ni, nj, nk, nl, di, dj, dk, dl); + ox += nop * OF_CMPLX; + oy += nop * OF_CMPLX; + oz += nop * OF_CMPLX; + o1 += nop * OF_CMPLX; + } } } } +} + +/* + * 1e integrals, reorder cartesian integrals. + */ +void c2s_cart_1e(double *opij, double *gctr, FINT *dims, + CINTEnvVars *envs, double *cache) +{ + FINT i_ctr = envs->x_ctr[0]; + FINT j_ctr = envs->x_ctr[1]; + FINT nfi = envs->nfi; + FINT nfj = envs->nfj; + FINT nf = envs->nf; + FINT ni = dims[0]; + FINT nj = dims[1]; + FINT ofj = ni * nfj; + FINT ic, jc; + double *popij; + + for (jc = 0; jc < j_ctr; jc++) { + for (ic = 0; ic < i_ctr; ic++) { + popij = opij + ofj * jc + nfi * ic; + dcopy_ij(popij, gctr, ni, nj, nfi, nfj); + gctr += nf; + } } +} + +/* + * 2e integrals, reorder cartesian integrals. + */ +void c2s_cart_2e1(double *fijkl, double *gctr, FINT *dims, CINTEnvVars *envs, + double *cache) +{ + FINT i_ctr = envs->x_ctr[0]; + FINT j_ctr = envs->x_ctr[1]; + FINT k_ctr = envs->x_ctr[2]; + FINT l_ctr = envs->x_ctr[3]; + FINT nfi = envs->nfi; + FINT nfj = envs->nfj; + FINT nfk = envs->nfk; + FINT nfl = envs->nfl; + FINT nf = envs->nf; + FINT ni = dims[0]; + FINT nj = dims[1]; + FINT nk = dims[2]; + FINT nl = dims[3]; + FINT ofj = ni * nfj; + FINT ofk = ni * nj * nfk; + FINT ofl = ni * nj * nk * nfl; + FINT ic, jc, kc, lc; + double *pfijkl; + + for (lc = 0; lc < l_ctr; lc++) { + for (kc = 0; kc < k_ctr; kc++) { + for (jc = 0; jc < j_ctr; jc++) { + for (ic = 0; ic < i_ctr; ic++) { + pfijkl = fijkl + ofl * lc + ofk * kc + ofj * jc + nfi * ic; + dcopy_iklj(pfijkl, gctr, ni, nj, nk, nl, nfi, nfj, nfk, nfl); + gctr += nf; + } } } } +} +void c2s_cart_2e2() {}; + +/************************************************* + * + * 3-center 2-electron integral transformation + * + *************************************************/ +void c2s_sph_3c2e1(double *bufijk, double *gctr, FINT *dims, + CINTEnvVars *envs, double *cache) +{ + FINT i_l = envs->i_l; + FINT j_l = envs->j_l; + FINT k_l = envs->k_l; + FINT i_ctr = envs->x_ctr[0]; + FINT j_ctr = envs->x_ctr[1]; + FINT k_ctr = envs->x_ctr[2]; + FINT di = i_l * 2 + 1; + FINT dj = j_l * 2 + 1; + FINT dk = k_l * 2 + 1; + FINT ni = dims[0]; + FINT nj = dims[1]; + FINT nk = dims[2]; + FINT nfi = envs->nfi; + FINT nfk = envs->nfk; + FINT nf = envs->nf; + FINT nfik = nfi * nfk; + FINT ofj = ni * dj; + FINT ofk = ni * nj * dk; + FINT ic, jc, kc; + FINT buflen = nfi*nfk*dj; + double *buf1; + MALLOC_INSTACK(buf1, buflen*3); + double *buf2 = buf1 + buflen; + double *buf3 = buf2 + buflen; + double *pijk; + double *tmp1; + + for (kc = 0; kc < k_ctr; kc++) { + for (jc = 0; jc < j_ctr; jc++) { + for (ic = 0; ic < i_ctr; ic++) { + tmp1 = (c2s_ket_sph[j_l])(buf1, gctr, nfik, nfik, j_l); + tmp1 = sph2e_inner(buf2, tmp1, k_l, nfi, dj, nfi*dk, nfik); + tmp1 = (c2s_bra_sph[i_l])(buf3, dk*dj, tmp1, i_l); + pijk = bufijk + ofk * kc + ofj * jc + di * ic; + dcopy_iklj(pijk, tmp1, ni, nj, nk, 1, di, dj, dk, 1); + gctr += nf; + } } } +} + +void c2s_cart_3c2e1(double *bufijk, double *gctr, FINT *dims, + CINTEnvVars *envs, double *cache) +{ + FINT i_ctr = envs->x_ctr[0]; + FINT j_ctr = envs->x_ctr[1]; + FINT k_ctr = envs->x_ctr[2]; + FINT nfi = envs->nfi; + FINT nfj = envs->nfj; + FINT nfk = envs->nfk; + FINT ni = dims[0]; + FINT nj = dims[1]; + FINT nk = dims[2]; + FINT nf = envs->nf; + FINT ofj = ni * nfj; + FINT ofk = ni * nj * nfk; + FINT ic, jc, kc; + double *pijk; + + for (kc = 0; kc < k_ctr; kc++) { + for (jc = 0; jc < j_ctr; jc++) { + for (ic = 0; ic < i_ctr; ic++) { + pijk = bufijk + ofk * kc + ofj * jc + nfi * ic; + dcopy_iklj(pijk, gctr, ni, nj, nk, 1, nfi, nfj, nfk, 1); + gctr += nf; + } } } +} + +/* + * ssc ~ (spheric,spheric|cartesian) + */ +void c2s_sph_3c2e1_ssc(double *bufijk, double *gctr, FINT *dims, + CINTEnvVars *envs, double *cache) +{ + FINT i_l = envs->i_l; + FINT j_l = envs->j_l; + FINT i_ctr = envs->x_ctr[0]; + FINT j_ctr = envs->x_ctr[1]; + FINT k_ctr = envs->x_ctr[2]; + FINT di = i_l * 2 + 1; + FINT dj = j_l * 2 + 1; + FINT nfi = envs->nfi; + FINT nfk = envs->nfk; + FINT ni = di * i_ctr; + FINT nj = dj * j_ctr; + FINT nk = nfk * k_ctr; + FINT nf = envs->nf; + FINT nfik = nfi * nfk; + FINT ofj = ni * dj; + FINT ofk = ni * nj * nfk; + FINT ic, jc, kc; + FINT buflen = nfi*nfk*dj; + double *buf1, *buf2; + MALLOC_INSTACK(buf1, buflen); + MALLOC_INSTACK(buf2, buflen); + double *pijk; + double *tmp1; + + for (kc = 0; kc < k_ctr; kc++) { + for (jc = 0; jc < j_ctr; jc++) { + for (ic = 0; ic < i_ctr; ic++) { + tmp1 = (c2s_ket_sph[j_l])(buf1, gctr, nfik, nfik, j_l); + tmp1 = (c2s_bra_sph[i_l])(buf2, nfk*dj, tmp1, i_l); + pijk = bufijk + ofk * kc + ofj * jc + nfi * ic; + dcopy_iklj(pijk, tmp1, ni, nj, nk, 1, di, dj, nfk, 1); + gctr += nf; + } } } +} + +/* + * 3c2e spinor integrals, cartesian to spin-free spinor for electron 1. + */ +void c2s_sf_3c2e1(double complex *opijk, double *gctr, FINT *dims, + CINTEnvVars *envs, double *cache) +{ + FINT *shls = envs->shls; + FINT *bas = envs->bas; + FINT i_sh = shls[0]; + FINT j_sh = shls[1]; + FINT i_l = envs->i_l; + FINT j_l = envs->j_l; + FINT k_l = envs->k_l; + FINT i_kp = bas(KAPPA_OF, i_sh); + FINT j_kp = bas(KAPPA_OF, j_sh); + FINT i_ctr = envs->x_ctr[0]; + FINT j_ctr = envs->x_ctr[1]; + FINT k_ctr = envs->x_ctr[2]; + FINT di = _len_spinor(i_kp, i_l); + FINT dj = _len_spinor(j_kp, j_l); + FINT dk = k_l * 2 + 1; + FINT nfi = envs->nfi; + FINT nfj = envs->nfj; + FINT nfk = envs->nfk; + FINT nf2j = nfj + nfj; + FINT nf = envs->nf; + FINT nfik = nfi * nfk; + FINT ni = dims[0]; + FINT nj = dims[1]; + FINT nk = dims[2]; + FINT ofj = ni * dj; + FINT ofk = ni * nj * dk; + FINT ic, jc, kc; + FINT buflen = nfi*dk*nfj; + double *buf, *pbuf; + MALLOC_INSTACK(buf, buflen); + FINT len1 = di * dk * nf2j; + FINT len2 = di * dk * dj; + double *tmp1R, *tmp1I, *tmp2R, *tmp2I; + MALLOC_INSTACK(tmp1R, len1); + MALLOC_INSTACK(tmp1I, len1); + MALLOC_INSTACK(tmp2R, len2); + MALLOC_INSTACK(tmp2I, len2); + double complex *pijk; + + for (kc = 0; kc < k_ctr; kc++) { + for (jc = 0; jc < j_ctr; jc++) { + for (ic = 0; ic < i_ctr; ic++) { + pbuf = sph2e_inner(buf, gctr, k_l, nfi, nfj, nfi*dk, nfik); + a_bra_cart2spinor_sf(tmp1R, tmp1I, NULL, NULL, NULL, pbuf, dk*nfj, i_kp, i_l); + a_ket_cart2spinor(tmp2R, tmp2I, tmp1R, tmp1I, di*dk, j_kp, j_l); + pijk = opijk + ofk * kc + ofj * jc + di * ic; + zcopy_iklj(pijk, tmp2R, tmp2I, ni, nj, nk, 1, di, dj, dk, 1); + gctr += nf; + } } } +} +void c2s_sf_3c2e1i(double complex *opijk, double *gctr, FINT *dims, + CINTEnvVars *envs, double *cache) +{ + FINT *shls = envs->shls; + FINT *bas = envs->bas; + FINT i_sh = shls[0]; + FINT j_sh = shls[1]; + FINT i_l = envs->i_l; + FINT j_l = envs->j_l; + FINT k_l = envs->k_l; + FINT i_kp = bas(KAPPA_OF, i_sh); + FINT j_kp = bas(KAPPA_OF, j_sh); + FINT i_ctr = envs->x_ctr[0]; + FINT j_ctr = envs->x_ctr[1]; + FINT k_ctr = envs->x_ctr[2]; + FINT di = _len_spinor(i_kp, i_l); + FINT dj = _len_spinor(j_kp, j_l); + FINT dk = k_l * 2 + 1; + FINT nfi = envs->nfi; + FINT nfj = envs->nfj; + FINT nfk = envs->nfk; + FINT nf2j = nfj + nfj; + FINT nf = envs->nf; + FINT nfik = nfi * nfk; + FINT ni = dims[0]; + FINT nj = dims[1]; + FINT nk = dims[2]; + FINT ofj = ni * dj; + FINT ofk = ni * nj * dk; + FINT d_i = di * dk; + FINT d_j = dk * nfj; + FINT ic, jc, kc; + FINT buflen = nfi*dk*nfj; + double *buf, *pbuf; + MALLOC_INSTACK(buf, buflen); + FINT len1 = di*dk*nf2j; + FINT len2 = di*dk*dj; + double *tmp1R, *tmp1I, *tmp2R, *tmp2I; + MALLOC_INSTACK(tmp1R, len1); + MALLOC_INSTACK(tmp1I, len1); + MALLOC_INSTACK(tmp2R, len2); + MALLOC_INSTACK(tmp2I, len2); + double complex *pijk; + + for (kc = 0; kc < k_ctr; kc++) { + for (jc = 0; jc < j_ctr; jc++) { + for (ic = 0; ic < i_ctr; ic++) { + pbuf = sph2e_inner(buf, gctr, k_l, nfi, nfj, nfi*dk, nfik); + a_bra_cart2spinor_sf(tmp1R, tmp1I, NULL, NULL, NULL, pbuf, dk*nfj, i_kp, i_l); + a_iket_cart2spinor(tmp2R, tmp2I, tmp1R, tmp1I, di*dk, j_kp, j_l); + pijk = opijk + ofk * kc + ofj * jc + di * ic; + zcopy_iklj(pijk, tmp2R, tmp2I, ni, nj, nk, 1, di, dj, dk, 1); + gctr += nf; + } } } +} +/* + * 3c2e integrals, cartesian to spinor for electron 1. + */ +void c2s_si_3c2e1(double complex *opijk, double *gctr, FINT *dims, + CINTEnvVars *envs, double *cache) +{ + FINT *shls = envs->shls; + FINT *bas = envs->bas; + FINT i_sh = shls[0]; + FINT j_sh = shls[1]; + FINT i_l = envs->i_l; + FINT j_l = envs->j_l; + FINT k_l = envs->k_l; + FINT i_kp = bas(KAPPA_OF, i_sh); + FINT j_kp = bas(KAPPA_OF, j_sh); + FINT i_ctr = envs->x_ctr[0]; + FINT j_ctr = envs->x_ctr[1]; + FINT k_ctr = envs->x_ctr[2]; + FINT di = _len_spinor(i_kp, i_l); + FINT dj = _len_spinor(j_kp, j_l); + FINT dk = k_l * 2 + 1; + FINT nfi = envs->nfi; + FINT nfj = envs->nfj; + FINT nfk = envs->nfk; + FINT nf2i = nfi + nfi; + FINT nf2j = nfj + nfj; + FINT nf = envs->nf; + FINT nfik = nfi * nfk; + FINT nfijdk = nfi * nfj * dk; + FINT ni = dims[0]; + FINT nj = dims[1]; + FINT nk = dims[2]; + FINT ofj = ni * dj; + FINT ofk = ni * nj * dk; + FINT d_i = di * dk; + FINT d_j = dk * nf2j; + FINT ic, jc, kc; + double *gc_x = gctr; + double *gc_y = gc_x + nf * i_ctr * j_ctr * k_ctr; + double *gc_z = gc_y + nf * i_ctr * j_ctr * k_ctr; + double *gc_1 = gc_z + nf * i_ctr * j_ctr * k_ctr; + FINT buflen = nfi*dk*nfj; + double *bufx; + MALLOC_INSTACK(bufx, buflen*4); + double *bufy = bufx + buflen; + double *bufz = bufy + buflen; + double *buf1 = bufz + buflen; + double *pgx, *pgy, *pgz, *pg1; + FINT len1 = di * dk * nf2j; + FINT len2 = di * dk * dj; + double *tmp1R, *tmp1I, *tmp2R, *tmp2I; + MALLOC_INSTACK(tmp1R, len1); + MALLOC_INSTACK(tmp1I, len1); + MALLOC_INSTACK(tmp2R, len2); + MALLOC_INSTACK(tmp2I, len2); + double complex *pijk; + + for (kc = 0; kc < k_ctr; kc++) { + for (jc = 0; jc < j_ctr; jc++) { + for (ic = 0; ic < i_ctr; ic++) { + pgx = sph2e_inner(bufx, gc_x, k_l, nfi, nfj, nfi*dk, nfik); + pgy = sph2e_inner(bufy, gc_y, k_l, nfi, nfj, nfi*dk, nfik); + pgz = sph2e_inner(bufz, gc_z, k_l, nfi, nfj, nfi*dk, nfik); + pg1 = sph2e_inner(buf1, gc_1, k_l, nfi, nfj, nfi*dk, nfik); + a_bra_cart2spinor_si(tmp1R, tmp1I, pgx, pgy, pgz, pg1, dk*nfj, i_kp, i_l); + a_ket_cart2spinor(tmp2R, tmp2I, tmp1R, tmp1I, di*dk, j_kp, j_l); + pijk = opijk + ofk * kc + ofj * jc + di * ic; + zcopy_iklj(pijk, tmp2R, tmp2I, ni, nj, nk, 1, di, dj, dk, 1); + gc_x += nf; + gc_y += nf; + gc_z += nf; + gc_1 += nf; + } } } +} + +void c2s_si_3c2e1i(double complex *opijk, double *gctr, FINT *dims, + CINTEnvVars *envs, double *cache) +{ + FINT *shls = envs->shls; + FINT *bas = envs->bas; + FINT i_sh = shls[0]; + FINT j_sh = shls[1]; + FINT i_l = envs->i_l; + FINT j_l = envs->j_l; + FINT k_l = envs->k_l; + FINT i_kp = bas(KAPPA_OF, i_sh); + FINT j_kp = bas(KAPPA_OF, j_sh); + FINT i_ctr = envs->x_ctr[0]; + FINT j_ctr = envs->x_ctr[1]; + FINT k_ctr = envs->x_ctr[2]; + FINT di = _len_spinor(i_kp, i_l); + FINT dj = _len_spinor(j_kp, j_l); + FINT dk = k_l * 2 + 1; + FINT nfi = envs->nfi; + FINT nfj = envs->nfj; + FINT nfk = envs->nfk; + FINT nf2i = nfi + nfi; + FINT nf2j = nfj + nfj; + FINT nf = envs->nf; + FINT nfik = nfi * nfk; + FINT nfijdk = nfi * nfj * dk; + FINT ni = dims[0]; + FINT nj = dims[1]; + FINT nk = dims[2]; + FINT ofj = ni * dj; + FINT ofk = ni * nj * dk; + FINT ic, jc, kc; + double *gc_x = gctr; + double *gc_y = gc_x + nf * i_ctr * j_ctr * k_ctr; + double *gc_z = gc_y + nf * i_ctr * j_ctr * k_ctr; + double *gc_1 = gc_z + nf * i_ctr * j_ctr * k_ctr; + double *bufx; + FINT buflen = nfi*dk*nfj; + MALLOC_INSTACK(bufx, buflen*4); + double *bufy = bufx + buflen; + double *bufz = bufy + buflen; + double *buf1 = bufz + buflen; + double *pgx, *pgy, *pgz, *pg1; + FINT len1 = di * dk * nf2j; + FINT len2 = di * dk * dj; + double *tmp1R, *tmp1I, *tmp2R, *tmp2I; + MALLOC_INSTACK(tmp1R, len1); + MALLOC_INSTACK(tmp1I, len1); + MALLOC_INSTACK(tmp2R, len2); + MALLOC_INSTACK(tmp2I, len2); + double complex *pijk; + + for (kc = 0; kc < k_ctr; kc++) { + for (jc = 0; jc < j_ctr; jc++) { + for (ic = 0; ic < i_ctr; ic++) { + pgx = sph2e_inner(bufx, gc_x, k_l, nfi, nfj, nfi*dk, nfik); + pgy = sph2e_inner(bufy, gc_y, k_l, nfi, nfj, nfi*dk, nfik); + pgz = sph2e_inner(bufz, gc_z, k_l, nfi, nfj, nfi*dk, nfik); + pg1 = sph2e_inner(buf1, gc_1, k_l, nfi, nfj, nfi*dk, nfik); + a_bra_cart2spinor_si(tmp1R, tmp1I, pgx, pgy, pgz, pg1, dk*nfj, i_kp, i_l); + a_iket_cart2spinor(tmp2R, tmp2I, tmp1R, tmp1I, di*dk, j_kp, j_l); + pijk = opijk + ofk * kc + ofj * jc + di * ic; + zcopy_iklj(pijk, tmp2R, tmp2I, ni, nj, nk, 1, di, dj, dk, 1); + gc_x += nf; + gc_y += nf; + gc_z += nf; + gc_1 += nf; + } } } +} + +void c2s_sf_3c2e1_ssc(double complex *opijk, double *gctr, FINT *dims, + CINTEnvVars *envs, double *cache) +{ + FINT *shls = envs->shls; + FINT *bas = envs->bas; + FINT i_sh = shls[0]; + FINT j_sh = shls[1]; + FINT i_l = envs->i_l; + FINT j_l = envs->j_l; + FINT i_kp = bas(KAPPA_OF, i_sh); + FINT j_kp = bas(KAPPA_OF, j_sh); + FINT i_ctr = envs->x_ctr[0]; + FINT j_ctr = envs->x_ctr[1]; + FINT k_ctr = envs->x_ctr[2]; + FINT di = _len_spinor(i_kp, i_l); + FINT dj = _len_spinor(j_kp, j_l); + FINT nfj = envs->nfj; + FINT nfk = envs->nfk; + FINT nf2j = nfj + nfj; + FINT nf = envs->nf; + FINT ni = dims[0]; + FINT nj = dims[1]; + FINT nk = dims[2]; + FINT ofj = ni * dj; + FINT ofk = ni * nj * nfk; + FINT ic, jc, kc; + FINT len1 = di*nfk*nf2j; + FINT len2 = di*nfk*dj; + double *tmp1R, *tmp1I, *tmp2R, *tmp2I; + MALLOC_INSTACK(tmp1R, len1); + MALLOC_INSTACK(tmp1I, len1); + MALLOC_INSTACK(tmp2R, len2); + MALLOC_INSTACK(tmp2I, len2); + double complex *pijk; + + for (kc = 0; kc < k_ctr; kc++) { + for (jc = 0; jc < j_ctr; jc++) { + for (ic = 0; ic < i_ctr; ic++) { + a_bra_cart2spinor_sf(tmp1R, tmp1I, NULL, NULL, NULL, gctr, nfk*nfj, i_kp, i_l); + a_ket_cart2spinor(tmp2R, tmp2I, tmp1R, tmp1I, di*nfk, j_kp, j_l); + pijk = opijk + ofk * kc + ofj * jc + di * ic; + zcopy_iklj(pijk, tmp2R, tmp2I, ni, nj, nk, 1, di, dj, nfk, 1); + gctr += nf; + } } } +} + +void c2s_sf_3c2e1i_ssc(double complex *opijk, double *gctr, FINT *dims, + CINTEnvVars *envs, double *cache) +{ + FINT *shls = envs->shls; + FINT *bas = envs->bas; + FINT i_sh = shls[0]; + FINT j_sh = shls[1]; + FINT i_l = envs->i_l; + FINT j_l = envs->j_l; + FINT i_kp = bas(KAPPA_OF, i_sh); + FINT j_kp = bas(KAPPA_OF, j_sh); + FINT i_ctr = envs->x_ctr[0]; + FINT j_ctr = envs->x_ctr[1]; + FINT k_ctr = envs->x_ctr[2]; + FINT di = _len_spinor(i_kp, i_l); + FINT dj = _len_spinor(j_kp, j_l); + FINT nfj = envs->nfj; + FINT nfk = envs->nfk; + FINT nf2j = nfj + nfj; + FINT nf = envs->nf; + FINT ni = dims[0]; + FINT nj = dims[1]; + FINT nk = dims[2]; + FINT ofj = ni * dj; + FINT ofk = ni * nj * nfk; + FINT ic, jc, kc; + FINT len1 = di*nfk*nf2j; + FINT len2 = di*nfk*dj; + double *tmp1R, *tmp1I, *tmp2R, *tmp2I; + MALLOC_INSTACK(tmp1R, len1); + MALLOC_INSTACK(tmp1I, len1); + MALLOC_INSTACK(tmp2R, len2); + MALLOC_INSTACK(tmp2I, len2); + double complex *pijk; + + for (kc = 0; kc < k_ctr; kc++) { + for (jc = 0; jc < j_ctr; jc++) { + for (ic = 0; ic < i_ctr; ic++) { + a_bra_cart2spinor_sf(tmp1R, tmp1I, NULL, NULL, NULL, gctr, nfk*nfj, i_kp, i_l); + a_iket_cart2spinor(tmp2R, tmp2I, tmp1R, tmp1I, di*nfk, j_kp, j_l); + pijk = opijk + ofk * kc + ofj * jc + di * ic; + zcopy_iklj(pijk, tmp2R, tmp2I, ni, nj, nk, 1, di, dj, nfk, 1); + gctr += nf; + } } } +} +void c2s_si_3c2e1_ssc(double complex *opijk, double *gctr, FINT *dims, + CINTEnvVars *envs, double *cache) +{ + FINT *shls = envs->shls; + FINT *bas = envs->bas; + FINT i_sh = shls[0]; + FINT j_sh = shls[1]; + FINT i_l = envs->i_l; + FINT j_l = envs->j_l; + FINT i_kp = bas(KAPPA_OF, i_sh); + FINT j_kp = bas(KAPPA_OF, j_sh); + FINT i_ctr = envs->x_ctr[0]; + FINT j_ctr = envs->x_ctr[1]; + FINT k_ctr = envs->x_ctr[2]; + FINT di = _len_spinor(i_kp, i_l); + FINT dj = _len_spinor(j_kp, j_l); + FINT nfi = envs->nfi; + FINT nfj = envs->nfj; + FINT nfk = envs->nfk; + FINT nf2i = nfi + nfi; + FINT nf2j = nfj + nfj; + FINT nf = envs->nf; + FINT nfijdk = nfi * nfj * nfk; + FINT ni = dims[0]; + FINT nj = dims[1]; + FINT nk = dims[2]; + FINT ofj = ni * dj; + FINT ofk = ni * nj * nfk; + FINT ic, jc, kc; + double *gc_x = gctr; + double *gc_y = gc_x + nf * i_ctr * j_ctr * k_ctr; + double *gc_z = gc_y + nf * i_ctr * j_ctr * k_ctr; + double *gc_1 = gc_z + nf * i_ctr * j_ctr * k_ctr; + FINT len2 = di*nfk*dj; + FINT len1 = di*nfk*nf2j; + double *tmp1R, *tmp1I, *tmp2R, *tmp2I; + MALLOC_INSTACK(tmp1R, len1); + MALLOC_INSTACK(tmp1I, len1); + MALLOC_INSTACK(tmp2R, len2); + MALLOC_INSTACK(tmp2I, len2); + double complex *pijk; + + for (kc = 0; kc < k_ctr; kc++) { + for (jc = 0; jc < j_ctr; jc++) { + for (ic = 0; ic < i_ctr; ic++) { + a_bra_cart2spinor_si(tmp1R, tmp1I, gc_x, gc_y, gc_z, gc_1, nfk*nfj, i_kp, i_l); + a_ket_cart2spinor(tmp2R, tmp2I, tmp1R, tmp1I, di*nfk, j_kp, j_l); + pijk = opijk + ofk * kc + ofj * jc + di * ic; + zcopy_iklj(pijk, tmp2R, tmp2I, ni, nj, nk, 1, di, dj, nfk, 1); + gc_x += nf; + gc_y += nf; + gc_z += nf; + gc_1 += nf; + } } } +} +void c2s_si_3c2e1i_ssc(double complex *opijk, double *gctr, FINT *dims, + CINTEnvVars *envs, double *cache) +{ + FINT *shls = envs->shls; + FINT *bas = envs->bas; + FINT i_sh = shls[0]; + FINT j_sh = shls[1]; + FINT i_l = envs->i_l; + FINT j_l = envs->j_l; + FINT i_kp = bas(KAPPA_OF, i_sh); + FINT j_kp = bas(KAPPA_OF, j_sh); + FINT i_ctr = envs->x_ctr[0]; + FINT j_ctr = envs->x_ctr[1]; + FINT k_ctr = envs->x_ctr[2]; + FINT di = _len_spinor(i_kp, i_l); + FINT dj = _len_spinor(j_kp, j_l); + FINT nfi = envs->nfi; + FINT nfj = envs->nfj; + FINT nfk = envs->nfk; + FINT nf2i = nfi + nfi; + FINT nf2j = nfj + nfj; + FINT nf = envs->nf; + FINT nfijdk = nfi * nfj * nfk; + FINT ni = dims[0]; + FINT nj = dims[1]; + FINT nk = dims[2]; + FINT ofj = ni * dj; + FINT ofk = ni * nj * nfk; + FINT ic, jc, kc; + double *gc_x = gctr; + double *gc_y = gc_x + nf * i_ctr * j_ctr * k_ctr; + double *gc_z = gc_y + nf * i_ctr * j_ctr * k_ctr; + double *gc_1 = gc_z + nf * i_ctr * j_ctr * k_ctr; + FINT len2 = di*nfk*dj; + FINT len1 = di*nfk*nf2j; + double *tmp1R, *tmp1I, *tmp2R, *tmp2I; + MALLOC_INSTACK(tmp1R, len1); + MALLOC_INSTACK(tmp1I, len1); + MALLOC_INSTACK(tmp2R, len2); + MALLOC_INSTACK(tmp2I, len2); + double complex *pijk; + + for (kc = 0; kc < k_ctr; kc++) { + for (jc = 0; jc < j_ctr; jc++) { + for (ic = 0; ic < i_ctr; ic++) { + a_bra_cart2spinor_si(tmp1R, tmp1I, gc_x, gc_y, gc_z, gc_1, nfk*nfj, i_kp, i_l); + a_iket_cart2spinor(tmp2R, tmp2I, tmp1R, tmp1I, di*nfk, j_kp, j_l); + pijk = opijk + ofk * kc + ofj * jc + di * ic; + zcopy_iklj(pijk, tmp2R, tmp2I, ni, nj, nk, 1, di, dj, nfk, 1); + gc_x += nf; + gc_y += nf; + gc_z += nf; + gc_1 += nf; + } } } +} + +/************************************************* + * + * 3-center 1-electron integral transformation + * + *************************************************/ +void c2s_sph_3c1e(double *out, double *gctr, FINT *dims, + CINTEnvVars *envs, double *cache) +{ + c2s_sph_3c2e1(out, gctr, dims, envs, cache); +} + +void c2s_cart_3c1e(double *out, double *gctr, FINT *dims, + CINTEnvVars *envs, double *cache) +{ + c2s_cart_3c2e1(out, gctr, dims, envs, cache); +} + +/************************************************* + * + * transform vectors + * + *************************************************/ +double *CINTc2s_bra_sph(double *gsph, FINT nket, double *gcart, FINT l) +{ + return (c2s_bra_sph[l])(gsph, nket, gcart, l); +} +double *CINTc2s_ket_sph(double *gsph, FINT nbra, double *gcart, FINT l) +{ + return (c2s_ket_sph[l])(gsph, gcart, nbra, nbra, l); +} +double *CINTc2s_ket_sph1(double *sph, double *cart, FINT lds, FINT ldc, FINT l) +{ + return (c2s_ket_sph1[l])(sph, cart, lds, ldc, l); +} + +void CINTc2s_bra_spinor_e1sf(double complex *gsp, FINT nket, + double *gcart, FINT kappa, FINT l) +{ + FINT nf = _len_cart[l]; + FINT nd = _len_spinor(kappa, l); + double *gspa = (double *)gsp; + double *gspb = gspa + nket * nd * OF_CMPLX; + double *coeffR, *coeffI; + if (kappa < 0) { // j = l + 1/2 + coeffR = g_c2s[l].cart2j_gt_lR; + coeffI = g_c2s[l].cart2j_gt_lI; + } else { + coeffR = g_c2s[l].cart2j_lt_lR; + coeffI = g_c2s[l].cart2j_lt_lI; + } + + FINT i, j, n; + double saR, saI, sbR, sbI, caR, caI, cbR, cbI, v1; + + for (j = 0; j < nket; j++) { + for (i = 0; i < nd; i++) { + saR = 0; + saI = 0; + sbR = 0; + sbI = 0; +#pragma GCC ivdep + for (n = 0; n < nf; n++) { + v1 = gcart[j*nf+n]; + caR = coeffR[i*nf*2 +n]; + caI = coeffI[i*nf*2 +n]; + cbR = coeffR[i*nf*2+nf+n]; + cbI = coeffI[i*nf*2+nf+n]; + saR += caR * v1; + saI +=-caI * v1; + sbR += cbR * v1; + sbI +=-cbI * v1; + } + gspa[(j*nd+i)*OF_CMPLX ] = saR; + gspa[(j*nd+i)*OF_CMPLX+1] = saI; + gspb[(j*nd+i)*OF_CMPLX ] = sbR; + gspb[(j*nd+i)*OF_CMPLX+1] = sbI; + } } +} + +void CINTc2s_bra_spinor_sf(double complex *gsp, FINT nket, + double complex *gcart, FINT kappa, FINT l) +{ + FINT nf = _len_cart[l]; + FINT nd = _len_spinor(kappa, l); + double *gspa = (double *)gsp; + double *gspb = gspa + nket * nd * OF_CMPLX; + double *coeffR, *coeffI; + if (kappa < 0) { // j = l + 1/2 + coeffR = g_c2s[l].cart2j_gt_lR; + coeffI = g_c2s[l].cart2j_gt_lI; + } else { + coeffR = g_c2s[l].cart2j_lt_lR; + coeffI = g_c2s[l].cart2j_lt_lI; + } + + FINT i, j, n; + double saR, saI, sbR, sbI, caR, caI, cbR, cbI, v1R, v1I; + + for (j = 0; j < nket; j++) { + for (i = 0; i < nd; i++) { + saR = 0; + saI = 0; + sbR = 0; + sbI = 0; +#pragma GCC ivdep + for (n = 0; n < nf; n++) { + v1R = creal(gcart[j*nf+n]); + v1I = cimag(gcart[j*nf+n]); + caR = coeffR[i*nf*2 +n]; + caI = coeffI[i*nf*2 +n]; + cbR = coeffR[i*nf*2+nf+n]; + cbI = coeffI[i*nf*2+nf+n]; + saR += caR * v1R + caI * v1I; + saI +=-caI * v1R + caR * v1I; + sbR += cbR * v1R + cbI * v1I; + sbI +=-cbI * v1R + cbR * v1I; + } + gspa[(j*nd+i)*OF_CMPLX ] = saR; + gspa[(j*nd+i)*OF_CMPLX+1] = saI; + gspb[(j*nd+i)*OF_CMPLX ] = sbR; + gspb[(j*nd+i)*OF_CMPLX+1] = sbI; + } } +} + +void CINTc2s_ket_spinor(double complex *gsp, FINT nbra, + double complex *gcart, FINT kappa, FINT l) +{ + FINT nf = _len_cart[l]; + FINT nf2 = nf * 2; + FINT nd = _len_spinor(kappa, l); + double *coeffR, *coeffI; + double *gspz = (double *)gsp; + if (kappa < 0) { // j = l + 1/2 + coeffR = g_c2s[l].cart2j_gt_lR; + coeffI = g_c2s[l].cart2j_gt_lI; + } else { + coeffR = g_c2s[l].cart2j_lt_lR; + coeffI = g_c2s[l].cart2j_lt_lI; + } + + FINT i, j, n; + double cR, cI, gR, gI; + + for (i = 0; i < nd; i++) { +#pragma GCC ivdep + for (j = 0; j < nbra; j++) { + gspz[(j+i*nbra)*OF_CMPLX ] = 0; + gspz[(j+i*nbra)*OF_CMPLX+1] = 0; + } + for (n = 0; n < nf2; n++) { + cR = coeffR[i*nf2+n]; + cI = coeffI[i*nf2+n]; +#pragma GCC ivdep + for (j = 0; j < nbra; j++) { + gR = creal(gcart[j+n*nbra]); + gI = cimag(gcart[j+n*nbra]); + gspz[(j+i*nbra)*OF_CMPLX ] += cR * gR - cI * gI; + gspz[(j+i*nbra)*OF_CMPLX+1] += cI * gR + cR * gI; + } + } + } +} + +void CINTc2s_iket_spinor(double complex *gsp, FINT nbra, + double complex *gcart, FINT kappa, FINT l) +{ + FINT nf = _len_cart[l]; + FINT nf2 = nf * 2; + FINT nd = _len_spinor(kappa, l); + double *coeffR, *coeffI; + double *gspz = (double *)gsp; + if (kappa < 0) { // j = l + 1/2 + coeffR = g_c2s[l].cart2j_gt_lR; + coeffI = g_c2s[l].cart2j_gt_lI; + } else { + coeffR = g_c2s[l].cart2j_lt_lR; + coeffI = g_c2s[l].cart2j_lt_lI; + } + + FINT i, j, n; + double cR, cI, gR, gI; + + for (i = 0; i < nd; i++) { +#pragma GCC ivdep + for (j = 0; j < nbra; j++) { + gspz[(j+i*nbra)*OF_CMPLX ] = 0; + gspz[(j+i*nbra)*OF_CMPLX+1] = 0; + } + for (n = 0; n < nf2; n++) { + cR = coeffR[i*nf2+n]; + cI = coeffI[i*nf2+n]; +#pragma GCC ivdep + for (j = 0; j < nbra; j++) { + gR = creal(gcart[j+n*nbra]); + gI = cimag(gcart[j+n*nbra]); + gspz[(j+i*nbra)*OF_CMPLX ] -= cI * gR + cR * gI; + gspz[(j+i*nbra)*OF_CMPLX+1] += cR * gR - cI * gI; + } + } + } +} + +void CINTc2s_bra_spinor(double complex *gsp, FINT nket, + double complex *gcart, FINT kappa, FINT l) +{ + FINT nf = _len_cart[l]; + FINT nf2 = nf * 2; + FINT nd = _len_spinor(kappa, l); + double *gspz = (double *)gsp; + double *coeffR, *coeffI; + if (kappa < 0) { // j = l + 1/2 + coeffR = g_c2s[l].cart2j_gt_lR; + coeffI = g_c2s[l].cart2j_gt_lI; + } else { + coeffR = g_c2s[l].cart2j_lt_lR; + coeffI = g_c2s[l].cart2j_lt_lI; + } + + FINT i, j, n; + double sR, sI, cR, cI, gR, gI; + + for (j = 0; j < nket; j++) { + for (i = 0; i < nd; i++) { + sR = 0; + sI = 0; +#pragma GCC ivdep + for (n = 0; n < nf2; n++) { + gR = creal(gcart[j*nf2+n]); + gI = cimag(gcart[j*nf2+n]); + cR = coeffR[i*nf2+n]; + cI = coeffI[i*nf2+n]; + sR += cR * gR + cI * gI; + sI += cR * gI - cI * gR; + } + gspz[(j*nd+i)*OF_CMPLX ] = sR; + gspz[(j*nd+i)*OF_CMPLX+1] = sI; + } } +} + +void CINTc2s_bra_spinor_si(double complex *gsp, FINT nket, + double complex *gcart, FINT kappa, FINT l) +{ + FINT nf = _len_cart[l]; + FINT nf2 = nf * 2; + FINT nd = _len_spinor(kappa, l); + double *gspz = (double *)gsp; + double complex *gcarta = gcart; + double complex *gcartb = gcarta + nf * nket; + double *coeffR, *coeffI; + if (kappa < 0) { // j = l + 1/2 + coeffR = g_c2s[l].cart2j_gt_lR; + coeffI = g_c2s[l].cart2j_gt_lI; + } else { + coeffR = g_c2s[l].cart2j_lt_lR; + coeffI = g_c2s[l].cart2j_lt_lI; + } + + FINT i, j, n; + double sR, sI, caR, caI, cbR, cbI, gaR, gaI, gbR, gbI; + + for (j = 0; j < nket; j++) { + for (i = 0; i < nd; i++) { + sR = 0; + sI = 0; +#pragma GCC ivdep + for (n = 0; n < nf; n++) { + caR = coeffR[i*nf*2 +n]; + caI = coeffI[i*nf*2 +n]; + cbR = coeffR[i*nf*2+nf+n]; + cbI = coeffI[i*nf*2+nf+n]; + gaR = creal(gcarta[j*nf+n]); + gaI = cimag(gcarta[j*nf+n]); + gbR = creal(gcartb[j*nf+n]); + gbI = cimag(gcartb[j*nf+n]); + sR += caR * gaR + caI * gaI + cbR * gbR + cbI * gbI; + sI += caR * gaI - caI * gaR + cbR * gbI - cbI * gbR; + } + gspz[(j*nd+i)*OF_CMPLX ] = sR; + gspz[(j*nd+i)*OF_CMPLX+1] = sI; + } } +} + +/* + * vectors gspa and gspb are the upper and lower components of the + * two-component vector + */ +void CINTc2s_ket_spinor_sf1(double complex *gspa, double complex *gspb, double *gcart, + FINT lds, FINT ldc, FINT nctr, FINT kappa, FINT l) +{ + FINT nf = _len_cart[l]; + FINT nd = _len_spinor(kappa, l); + double *gspaz = (double *)gspa; + double *gspbz = (double *)gspb; + double *coeffR, *coeffI; + if (kappa < 0) { // j = l + 1/2 + coeffR = g_c2s[l].cart2j_gt_lR; + coeffI = g_c2s[l].cart2j_gt_lI; + } else { + coeffR = g_c2s[l].cart2j_lt_lR; + coeffI = g_c2s[l].cart2j_lt_lI; + } + + FINT i, j, k, n; + double caR, caI, cbR, cbI, v1; + + for (k = 0; k < nctr; k++) { + for (i = 0; i < nd; i++) { +#pragma GCC ivdep + for (j = 0; j < ldc; j++) { + gspaz[(j+i*lds)*OF_CMPLX ] = 0; + gspaz[(j+i*lds)*OF_CMPLX+1] = 0; + gspbz[(j+i*lds)*OF_CMPLX ] = 0; + gspbz[(j+i*lds)*OF_CMPLX+1] = 0; + } + for (n = 0; n < nf; n++) { + caR = coeffR[i*nf*2 +n]; + caI = coeffI[i*nf*2 +n]; + cbR = coeffR[i*nf*2+nf+n]; + cbI = coeffI[i*nf*2+nf+n]; +#pragma GCC ivdep + for (j = 0; j < ldc; j++) { + v1 = gcart[j+n*ldc]; + gspaz[(j+i*lds)*OF_CMPLX ] += caR * v1; + gspaz[(j+i*lds)*OF_CMPLX+1] += caI * v1; + gspbz[(j+i*lds)*OF_CMPLX ] += cbR * v1; + gspbz[(j+i*lds)*OF_CMPLX+1] += cbI * v1; + } + } + } + gspaz += nd * lds * OF_CMPLX; + gspbz += nd * lds * OF_CMPLX; + gcart += nf * ldc; + } +} + +void CINTc2s_iket_spinor_sf1(double complex *gspa, double complex *gspb, double *gcart, + FINT lds, FINT ldc, FINT nctr, FINT kappa, FINT l) +{ + FINT nf = _len_cart[l]; + FINT nd = _len_spinor(kappa, l); + double *gspaz = (double *)gspa; + double *gspbz = (double *)gspb; + double *coeffR, *coeffI; + if (kappa < 0) { // j = l + 1/2 + coeffR = g_c2s[l].cart2j_gt_lR; + coeffI = g_c2s[l].cart2j_gt_lI; + } else { + coeffR = g_c2s[l].cart2j_lt_lR; + coeffI = g_c2s[l].cart2j_lt_lI; + } + + FINT i, j, k, n; + double caR, caI, cbR, cbI, v1; + + for (k = 0; k < nctr; k++) { + for (i = 0; i < nd; i++) { +#pragma GCC ivdep + for (j = 0; j < ldc; j++) { + gspaz[(j+i*lds)*OF_CMPLX ] = 0; + gspaz[(j+i*lds)*OF_CMPLX+1] = 0; + gspbz[(j+i*lds)*OF_CMPLX ] = 0; + gspbz[(j+i*lds)*OF_CMPLX+1] = 0; + } + for (n = 0; n < nf; n++) { + caR = coeffR[i*nf*2 +n]; + caI = coeffI[i*nf*2 +n]; + cbR = coeffR[i*nf*2+nf+n]; + cbI = coeffI[i*nf*2+nf+n]; +#pragma GCC ivdep + for (j = 0; j < ldc; j++) { + v1 = gcart[j+n*ldc]; + gspaz[(j+i*lds)*OF_CMPLX ] -= caI * v1; + gspaz[(j+i*lds)*OF_CMPLX+1] += caR * v1; + gspbz[(j+i*lds)*OF_CMPLX ] -= cbI * v1; + gspbz[(j+i*lds)*OF_CMPLX+1] += cbR * v1; + } + } + } + gspaz += nd * lds * OF_CMPLX; + gspbz += nd * lds * OF_CMPLX; + gcart += nf * ldc; + } +} + +void CINTc2s_ket_spinor_si1(double complex *gspa, double complex *gspb, double *gcart, + FINT lds, FINT ldc, FINT nctr, FINT kappa, FINT l) +{ + FINT nf = _len_cart[l]; + FINT nd = _len_spinor(kappa, l); + FINT ngc = nf * ldc; + double *gc_x = gcart; + double *gc_y = gc_x + nctr*ngc; + double *gc_z = gc_y + nctr*ngc; + double *gc_1 = gc_z + nctr*ngc; + double *gspaz = (double *)gspa; + double *gspbz = (double *)gspb; + double *coeffR, *coeffI; + if (kappa < 0) { // j = l + 1/2 + coeffR = g_c2s[l].cart2j_gt_lR; + coeffI = g_c2s[l].cart2j_gt_lI; + } else { + coeffR = g_c2s[l].cart2j_lt_lR; + coeffI = g_c2s[l].cart2j_lt_lI; + } + + FINT i, j, k, n; + double caR, caI, cbR, cbI, v1, vx, vy, vz; + + for (k = 0; k < nctr; k++) { + for (i = 0; i < nd; i++) { +#pragma GCC ivdep + for (j = 0; j < ldc; j++) { + gspaz[(j+i*lds)*OF_CMPLX ] = 0; + gspaz[(j+i*lds)*OF_CMPLX+1] = 0; + gspbz[(j+i*lds)*OF_CMPLX ] = 0; + gspbz[(j+i*lds)*OF_CMPLX+1] = 0; + } + for (n = 0; n < nf; n++) { + caR = coeffR[i*nf*2 +n]; + caI = coeffI[i*nf*2 +n]; + cbR = coeffR[i*nf*2+nf+n]; + cbI = coeffI[i*nf*2+nf+n]; +#pragma GCC ivdep + for (j = 0; j < ldc; j++) { + v1 = gc_1[j+n*ldc]; + vx = gc_x[j+n*ldc]; + vy = gc_y[j+n*ldc]; + vz = gc_z[j+n*ldc]; + gspaz[(j+i*lds)*OF_CMPLX ] += caR * v1 - caI * vz + cbR * vy - cbI * vx; + gspaz[(j+i*lds)*OF_CMPLX+1] += caI * v1 + caR * vz + cbI * vy + cbR * vx; + gspbz[(j+i*lds)*OF_CMPLX ] += cbR * v1 + cbI * vz - caR * vy - caI * vx; + gspbz[(j+i*lds)*OF_CMPLX+1] += cbI * v1 - cbR * vz - caI * vy + caR * vx; + } + } + } + gspaz += nd * lds * OF_CMPLX; + gspbz += nd * lds * OF_CMPLX; + gc_x += ngc; + gc_y += ngc; + gc_z += ngc; + gc_1 += ngc; + } +} + +void CINTc2s_iket_spinor_si1(double complex *gspa, double complex *gspb, double *gcart, + FINT lds, FINT ldc, FINT nctr, FINT kappa, FINT l) +{ + FINT nf = _len_cart[l]; + FINT nd = _len_spinor(kappa, l); + FINT ngc = nf * ldc; + double *gc_x = gcart; + double *gc_y = gc_x + nctr*ngc; + double *gc_z = gc_y + nctr*ngc; + double *gc_1 = gc_z + nctr*ngc; + double *gspaz = (double *)gspa; + double *gspbz = (double *)gspb; + double *coeffR, *coeffI; + if (kappa < 0) { // j = l + 1/2 + coeffR = g_c2s[l].cart2j_gt_lR; + coeffI = g_c2s[l].cart2j_gt_lI; + } else { + coeffR = g_c2s[l].cart2j_lt_lR; + coeffI = g_c2s[l].cart2j_lt_lI; + } + + FINT i, j, k, n; + double caR, caI, cbR, cbI, v1, vx, vy, vz; + + for (k = 0; k < nctr; k++) { + for (i = 0; i < nd; i++) { +#pragma GCC ivdep + for (j = 0; j < ldc; j++) { + gspaz[(j+i*lds)*OF_CMPLX ] = 0; + gspaz[(j+i*lds)*OF_CMPLX+1] = 0; + gspbz[(j+i*lds)*OF_CMPLX ] = 0; + gspbz[(j+i*lds)*OF_CMPLX+1] = 0; + } + for (n = 0; n < nf; n++) { + caR = coeffR[i*nf*2 +n]; + caI = coeffI[i*nf*2 +n]; + cbR = coeffR[i*nf*2+nf+n]; + cbI = coeffI[i*nf*2+nf+n]; +#pragma GCC ivdep + for (j = 0; j < ldc; j++) { + v1 = gc_1[j+n*ldc]; + vx = gc_x[j+n*ldc]; + vy = gc_y[j+n*ldc]; + vz = gc_z[j+n*ldc]; + + gspaz[(j+i*lds)*OF_CMPLX ] -= caI * v1 + caR * vz + cbI * vy + cbR * vx; + gspaz[(j+i*lds)*OF_CMPLX+1] += caR * v1 - caI * vz + cbR * vy - cbI * vx; + gspbz[(j+i*lds)*OF_CMPLX ] -= cbI * v1 - cbR * vz - caI * vy + caR * vx; + gspbz[(j+i*lds)*OF_CMPLX+1] += cbR * v1 + cbI * vz - caR * vy - caI * vx; + } + } + } + gspaz += nd * lds * OF_CMPLX; + gspbz += nd * lds * OF_CMPLX; + gc_x += ngc; + gc_y += ngc; + gc_z += ngc; + gc_1 += ngc; + } +} + +/* + * Spherical to Cartesian back transformation + * The input gsph (Fortran contiguous) has l*2+1 rows + * The output gcart (Fortran contiguous) has (l+1)*(l+2)/2 rows + */ +double *CINTs2c_bra_sph(double *gsph, FINT nket, double *gcart, FINT l) +{ + FINT nf = (l+1)*(l+2)/2; + FINT nd = l * 2 + 1; + CINTdgemm_NN1(nf, nket, nd, g_c2s[l].cart2sph, gsph, gcart, nf); + return gcart; +} +double *CINTs2c_ket_sph(double *gsph, FINT nbra, double *gcart, FINT l) +{ + FINT nf = (l+1)*(l+2)/2; + FINT nd = l * 2 + 1; + CINTdgemm_NT(nbra, nf, nd, gsph, g_c2s[l].cart2sph, gcart); + return gcart; +} +/* + * Copyright (C) 2013 Qiming Sun + * + * c to fortran interface + */ + +#ifdef WITH_FORTRAN +#include +#include + +/* + * * * * * * * * * * * * * * * * * * * * * + * for cint_bas.c + */ + +FINT cintlen_spinor_(const FINT *bas_id, const FINT *bas) +{ + return CINTlen_spinor(*bas_id, bas); +} + +FINT cintcgtos_cart_(const FINT *bas_id, const FINT *bas) +{ + return CINTcgto_cart(*bas_id, bas); +} +FINT cintcgto_cart_(const FINT *bas_id, const FINT *bas) +{ + return CINTcgto_cart(*bas_id, bas); +} + +FINT cintcgtos_spheric_(const FINT *bas_id, const FINT *bas) +{ + return CINTcgto_spheric(*bas_id, bas); +} +FINT cintcgto_spheric_(const FINT *bas_id, const FINT *bas) +{ + return CINTcgto_spheric(*bas_id, bas); +} + +FINT cintcgtos_spinor_(const FINT *bas_id, const FINT *bas) +{ + return CINTcgto_spinor(*bas_id, bas); +} +FINT cintcgto_spinor_(const FINT *bas_id, const FINT *bas) +{ + return CINTcgto_spinor(*bas_id, bas); +} + +/* + * tot. primitive atomic spheric GTOs in a shell + */ +FINT cinttot_pgto_spheric_(const FINT *bas, const FINT *nbas) +{ + return CINTtot_pgto_spheric(bas, *nbas); +} + +/* + * tot. primitive atomic spinors in a shell + */ +FINT cinttot_pgto_spinor_(const FINT *bas, const FINT *nbas) +{ + return CINTtot_pgto_spinor(bas, *nbas); +} + +/* + * tot. contracted atomic cartesian GTOs in a shell + */ +FINT cinttot_cgto_cart_(const FINT *bas, const FINT *nbas) +{ + return CINTtot_cgto_cart(bas, *nbas); +} + +/* + * tot. contracted atomic spheric GTOs in a shell + */ +FINT cinttot_cgto_spheric_(const FINT *bas, const FINT *nbas) +{ + return CINTtot_cgto_spheric(bas, *nbas); +} + +/* + * tot. contracted atomic spinors in a shell + */ +FINT cinttot_cgto_spinor_(const FINT *bas, const FINT *nbas) +{ + return CINTtot_cgto_spinor(bas, *nbas); +} + +/* + * offset of each shell for cartesian GTOs + */ +void cintshells_cart_offset_(FINT ao_loc[], const FINT *bas, const FINT *nbas) +{ + CINTshells_cart_offset(ao_loc, bas, *nbas); +} + +/* + * offset of each shell for real spheric GTOs + */ +void cintshells_spheric_offset_(FINT ao_loc[], const FINT *bas, const FINT *nbas) +{ + CINTshells_spheric_offset(ao_loc, bas, *nbas); +} + +/* + * offset of each shell for AO spinors + */ +void cintshells_spinor_offset_(FINT ao_loc[], const FINT *bas, const FINT *nbas) +{ + CINTshells_spinor_offset(ao_loc, bas, *nbas); +} + +double cintgto_norm_(FINT *n, double *a) +{ + return CINTgto_norm(*n, *a); +} + +/* + * * * * * * * * * * * * * * * * * * * * * + * let Fortran be able to change CINTOpt + */ +/* in Fortran, pass an integer(8) to hold the pointer of CINTOpt */ +//typedef int64_t CINTOptPtrAsInteger8; +void cintinit_2e_optimizer_(CINTOpt **opt, + FINT *atm, FINT *natm, + FINT *bas, FINT *nbas, double *env) +{ + CINTinit_2e_optimizer(opt, atm, *natm, bas, *nbas, env); +} +void cintinit_optimizer_(CINTOpt **opt, + FINT *atm, FINT *natm, + FINT *bas, FINT *nbas, double *env) +{ + cintinit_2e_optimizer_(opt, atm, natm, bas, nbas, env); +} +void cintdel_2e_optimizer_(CINTOpt **opt) +{ + CINTdel_2e_optimizer(opt); +} +void cintdel_optimizer_(CINTOpt **opt) +{ + cintdel_2e_optimizer_(opt); +} +#endif + +/* + * Copyright (C) 2021 Qiming Sun + * + */ + +#include +#include +#include + +void CINTinit_int1e_grids_EnvVars(CINTEnvVars *envs, FINT *ng, FINT *shls, + FINT *atm, FINT natm, + FINT *bas, FINT nbas, double *env) +{ + CINTinit_int1e_EnvVars(envs, ng, shls, atm, natm, bas, nbas, env); + FINT ngrids = shls[3] - shls[2]; + double *grids = env + (size_t)env[PTR_GRIDS] + shls[2] * 3; + + envs->ngrids = ngrids; + envs->grids = grids; + envs->common_factor = 2 * M_PI + * CINTcommon_fac_sp(envs->i_l) * CINTcommon_fac_sp(envs->j_l); + + int rys_order = envs->nrys_roots; + int nroots = rys_order; + double omega = env[PTR_RANGE_OMEGA]; + if (omega < 0 && rys_order <= 3) { + nroots *= 2; + } + envs->rys_order = rys_order; + envs->nrys_roots = nroots; + + FINT dli, dlj; + FINT ibase = envs->li_ceil > envs->lj_ceil; + if (ibase) { + dli = envs->li_ceil + envs->lj_ceil + 1; + dlj = envs->lj_ceil + 1; + envs->rirj[0] = envs->ri[0] - envs->rj[0]; + envs->rirj[1] = envs->ri[1] - envs->rj[1]; + envs->rirj[2] = envs->ri[2] - envs->rj[2]; + } else { + dli = envs->li_ceil + 1; + dlj = envs->li_ceil + envs->lj_ceil + 1; + envs->rirj[0] = envs->rj[0] - envs->ri[0]; + envs->rirj[1] = envs->rj[1] - envs->ri[1]; + envs->rirj[2] = envs->rj[2] - envs->ri[2]; + } + envs->g_stride_i = GRID_BLKSIZE * nroots; + envs->g_stride_j = GRID_BLKSIZE * nroots * dli; + envs->g_size = GRID_BLKSIZE * nroots * dli * dlj; + envs->g_stride_k = envs->g_size; + envs->g_stride_l = envs->g_size; +} + +#define RGSQUARE(r, ig) (r[ig+GRID_BLKSIZE*0]*r[ig+GRID_BLKSIZE*0] + \ + r[ig+GRID_BLKSIZE*1]*r[ig+GRID_BLKSIZE*1] + \ + r[ig+GRID_BLKSIZE*2]*r[ig+GRID_BLKSIZE*2]) + +FINT CINTg0_1e_grids(double *g, double cutoff, + CINTEnvVars *envs, double *cache, double *gridsT) +{ + FINT ngrids = envs->ngrids; + FINT bgrids = MIN(ngrids - envs->grids_offset, GRID_BLKSIZE); + int nroots = envs->nrys_roots; + double *gx = g; + double *gy = g + envs->g_size; + double *gz = g + envs->g_size * 2; + double *w = gz; + double *rij = envs->rij; + double ubuf[MXRYSROOTS]; + double wbuf[MXRYSROOTS]; + double *u; + MALLOC_ALIGN8_INSTACK(u, GRID_BLKSIZE*nroots); + double *rijrg; + MALLOC_ALIGN8_INSTACK(rijrg, GRID_BLKSIZE*3); + double aij = envs->ai[0] + envs->aj[0]; + FINT n, i, j, ig; + double x, fac1; + + for (i = 0; i < nroots; i++) { + for (ig = 0; ig < bgrids; ig++) { + gx[ig+GRID_BLKSIZE*i] = 1; + gy[ig+GRID_BLKSIZE*i] = 1; + } + } +#pragma GCC ivdep + for (ig = 0; ig < bgrids; ig++) { + rijrg[ig+GRID_BLKSIZE*0] = gridsT[ig+GRID_BLKSIZE*0] - rij[0]; + rijrg[ig+GRID_BLKSIZE*1] = gridsT[ig+GRID_BLKSIZE*1] - rij[1]; + rijrg[ig+GRID_BLKSIZE*2] = gridsT[ig+GRID_BLKSIZE*2] - rij[2]; + } + + double omega = envs->env[PTR_RANGE_OMEGA]; + double zeta = envs->env[PTR_RINV_ZETA]; + double omega2, theta, sqrt_theta, a0, tau2; + + assert(zeta >= 0); + if (omega == 0. && zeta == 0.) { + fac1 = envs->fac[0] / aij; + for (ig = 0; ig < bgrids; ig++) { + x = aij * RGSQUARE(rijrg, ig); + CINTrys_roots(nroots, x, ubuf, wbuf); + for (i = 0; i < nroots; i++) { + // transform to t^2 + u[ig+GRID_BLKSIZE*i] = ubuf[i] / (ubuf[i] + 1); + w[ig+GRID_BLKSIZE*i] = wbuf[i] * fac1; + } + } + } else if (omega < 0.) { // short-range part of range-separated Coulomb + a0 = aij; + fac1 = envs->fac[0] / aij; + if (zeta == 0.) { + tau2 = 1.; + omega2 = omega * omega; + theta = omega2 / (omega2 + aij); + } else { // zeta > 0. + tau2 = zeta / (zeta + aij); + a0 *= tau2; + fac1 *= sqrt(tau2); + omega2 = omega * omega; + theta = omega2 / (omega2 + a0); + } + sqrt_theta = sqrt(theta); + // very small erfc() leads to ~0 weights. They can cause + // numerical issue in sr_rys_roots. Use this cutoff as a + // temporary solution to avoid numerical issues + double temp_cutoff = MIN(cutoff, EXPCUTOFF_SR); + int rorder = envs->rys_order; + double tau_theta, fac_theta; + for (ig = 0; ig < bgrids; ig++) { + x = a0 * RGSQUARE(rijrg, ig); + if (theta * x > temp_cutoff) { + // very small erfc() leads to ~0 weights + for (i = 0; i < nroots; i++) { + u[ig+GRID_BLKSIZE*i] = 0; + w[ig+GRID_BLKSIZE*i] = 0; + } + } else if (rorder == nroots) { + CINTsr_rys_roots(nroots, x, sqrt_theta, ubuf, wbuf); + for (i = 0; i < nroots; i++) { + u[ig+GRID_BLKSIZE*i] = ubuf[i] / (ubuf[i] + 1) * tau2; + w[ig+GRID_BLKSIZE*i] = wbuf[i] * fac1; + } + } else { + tau_theta = tau2 * theta; + fac_theta = fac1 * -sqrt_theta; + CINTrys_roots(rorder, x, ubuf, wbuf); + CINTrys_roots(rorder, theta*x, ubuf+rorder, wbuf+rorder); + for (i = 0; i < rorder; i++) { + u[ig+GRID_BLKSIZE*i] = ubuf[i] / (ubuf[i] + 1) * tau2; + w[ig+GRID_BLKSIZE*i] = wbuf[i] * fac1; + u[ig+GRID_BLKSIZE*(i+rorder)] = ubuf[i] / (ubuf[i] + 1) * tau_theta; + w[ig+GRID_BLKSIZE*(i+rorder)] = wbuf[i] * fac_theta; + } + } + } + } else { + // * long-range part of range-separated Coulomb + // * or Gaussian charge model, with rho(r) = Norm exp(-zeta*r^2) + a0 = aij; + fac1 = envs->fac[0] / aij; + if (zeta == 0.) { // omega > 0. + omega2 = omega * omega; + theta = omega2 / (omega2 + aij); + a0 *= theta; + fac1 *= sqrt(theta); + } else if (omega == 0.) { // zeta > 0. + theta = zeta / (zeta + aij); + a0 *= theta; + fac1 *= sqrt(theta); + } else { // omega > 0. && zeta > 0. + omega2 = omega * omega; + theta = omega2*zeta / (omega2*zeta + (zeta+omega2)*aij); + a0 *= theta; + fac1 *= sqrt(theta); + } + for (ig = 0; ig < bgrids; ig++) { + x = a0 * RGSQUARE(rijrg, ig); + CINTrys_roots(nroots, x, ubuf, wbuf); + for (i = 0; i < nroots; i++) { + // u stores t^2 = tau^2 * theta + u[ig+GRID_BLKSIZE*i] = ubuf[i] / (ubuf[i] + 1) * theta; + w[ig+GRID_BLKSIZE*i] = wbuf[i] * fac1; + } + } + } + FINT nmax = envs->li_ceil + envs->lj_ceil; + if (nmax == 0) { + return 1; + } + + double *rirj = envs->rirj; + FINT lj, di, dj; + double *rx; + if (envs->li_ceil > envs->lj_ceil) { + //li = envs->li_ceil; + lj = envs->lj_ceil; + di = envs->g_stride_i; + dj = envs->g_stride_j; + rx = envs->ri; + } else { + //li = envs->lj_ceil; + lj = envs->li_ceil; + di = envs->g_stride_j; + dj = envs->g_stride_i; + rx = envs->rj; + } + double rijrx[3]; + rijrx[0] = rij[0] - rx[0]; + rijrx[1] = rij[1] - rx[1]; + rijrx[2] = rij[2] - rx[2]; + + double *p0x, *p0y, *p0z; + double *p1x, *p1y, *p1z; + double *p2x, *p2y, *p2z; + double *t2; + MALLOC_ALIGN8_INSTACK(t2, GRID_BLKSIZE*4); + double *rirgx = t2 + GRID_BLKSIZE; + double *rirgy = rirgx + GRID_BLKSIZE; + double *rirgz = rirgy + GRID_BLKSIZE; + double aij2 = 0.5 / aij; + double tx, ty, tz; + + for (n = 0; n < nroots; n++) { + p0x = gx + GRID_BLKSIZE*n; + p0y = gy + GRID_BLKSIZE*n; + p0z = gz + GRID_BLKSIZE*n; + p1x = p0x + di; + p1y = p0y + di; + p1z = p0z + di; +#pragma GCC ivdep + for (ig = 0; ig < bgrids; ig++) { + rirgx[ig] = rijrx[0] + u[ig+GRID_BLKSIZE*n] * rijrg[ig+GRID_BLKSIZE*0]; + rirgy[ig] = rijrx[1] + u[ig+GRID_BLKSIZE*n] * rijrg[ig+GRID_BLKSIZE*1]; + rirgz[ig] = rijrx[2] + u[ig+GRID_BLKSIZE*n] * rijrg[ig+GRID_BLKSIZE*2]; + p1x[ig] = rirgx[ig] * p0x[ig]; + p1y[ig] = rirgy[ig] * p0y[ig]; + p1z[ig] = rirgz[ig] * p0z[ig]; + } + if (nmax > 0) { + for (ig = 0; ig < bgrids; ig++) { + t2[ig] = aij2 * (1 - u[ig+GRID_BLKSIZE*n]); + } + } + for (i = 1; i < nmax; i++) { + p0x = gx + GRID_BLKSIZE*n + i * di; + p0y = gy + GRID_BLKSIZE*n + i * di; + p0z = gz + GRID_BLKSIZE*n + i * di; + p1x = p0x + di; + p1y = p0y + di; + p1z = p0z + di; + p2x = p0x - di; + p2y = p0y - di; + p2z = p0z - di; +#pragma GCC ivdep + for (ig = 0; ig < bgrids; ig++) { + p1x[ig] = i * t2[ig] * p2x[ig] + rirgx[ig] * p0x[ig]; + p1y[ig] = i * t2[ig] * p2y[ig] + rirgy[ig] * p0y[ig]; + p1z[ig] = i * t2[ig] * p2z[ig] + rirgz[ig] * p0z[ig]; + } + } + } + + for (j = 1; j <= lj; j++) { + for (i = 0; i <= nmax - j; i++) { + p0x = gx + j * dj + i * di; + p0y = gy + j * dj + i * di; + p0z = gz + j * dj + i * di; + p1x = p0x - dj; + p1y = p0y - dj; + p1z = p0z - dj; + p2x = p1x + di; + p2y = p1y + di; + p2z = p1z + di; + + for (n = 0; n < nroots; n++) { +#pragma GCC ivdep + for (ig = 0; ig < bgrids; ig++) { + p0x[ig+GRID_BLKSIZE*n] = p2x[ig+GRID_BLKSIZE*n] + rirj[0] * p1x[ig+GRID_BLKSIZE*n]; + p0y[ig+GRID_BLKSIZE*n] = p2y[ig+GRID_BLKSIZE*n] + rirj[1] * p1y[ig+GRID_BLKSIZE*n]; + p0z[ig+GRID_BLKSIZE*n] = p2z[ig+GRID_BLKSIZE*n] + rirj[2] * p1z[ig+GRID_BLKSIZE*n]; + } } + } } + return 1; +} + +void CINTgout1e_grids(double *gout, double *g, FINT *idx, + CINTEnvVars *envs, FINT gout_empty) +{ + FINT ngrids = envs->ngrids; + FINT bgrids = MIN(ngrids - envs->grids_offset, GRID_BLKSIZE); + FINT nroots = envs->nrys_roots; + FINT nf = envs->nf; + FINT i, n, ig; + double *gx, *gy, *gz; + double s[GRID_BLKSIZE]; + + if (gout_empty) { + for (n = 0; n < nf; n++, idx+=3) { + gx = g + idx[0]; + gy = g + idx[1]; + gz = g + idx[2]; + for (ig = 0; ig < bgrids; ig++) { + s[ig] = 0; + } + for (i = 0; i < nroots; i++) { + for (ig = 0; ig < bgrids; ig++) { + s[ig] += gx[ig+GRID_BLKSIZE*i] * gy[ig+GRID_BLKSIZE*i] * gz[ig+GRID_BLKSIZE*i]; + } + } + for (ig = 0; ig < bgrids; ig++) { + gout[ig+bgrids*n] = s[ig]; + } + } + } else { + for (n = 0; n < nf; n++, idx+=3) { + gx = g + idx[0]; + gy = g + idx[1]; + gz = g + idx[2]; + for (ig = 0; ig < bgrids; ig++) { + s[ig] = 0; + } + for (i = 0; i < nroots; i++) { + for (ig = 0; ig < bgrids; ig++) { + s[ig] += gx[ig+GRID_BLKSIZE*i] * gy[ig+GRID_BLKSIZE*i] * gz[ig+GRID_BLKSIZE*i]; + } + } + for (ig = 0; ig < bgrids; ig++) { + gout[ig+bgrids*n] += s[ig]; + } + } + } +} + +void CINTnabla1i_grids(double *f, double *g, + FINT li, FINT lj, CINTEnvVars *envs) +{ + FINT ngrids = envs->ngrids; + FINT bgrids = MIN(ngrids - envs->grids_offset, GRID_BLKSIZE); + FINT nroots = envs->nrys_roots; + const FINT di = envs->g_stride_i; + const FINT dj = envs->g_stride_j; + const double ai2 = -2 * envs->ai[0]; + FINT i, j, n, ig, ptr; + const double *gx = g; + const double *gy = g + envs->g_size; + const double *gz = g + envs->g_size * 2; + double *fx = f; + double *fy = f + envs->g_size; + double *fz = f + envs->g_size * 2; + + for (j = 0; j <= lj; j++) { + //f(...,0,...) = -2*ai*g(...,1,...) + for (n = 0; n < nroots; n++) { + ptr = dj * j + n * GRID_BLKSIZE; +#pragma GCC ivdep + for (ig = ptr; ig < ptr+bgrids; ig++) { + fx[ig] = ai2 * gx[ig+di]; + fy[ig] = ai2 * gy[ig+di]; + fz[ig] = ai2 * gz[ig+di]; + } + } + //f(...,i,...) = i*g(...,i-1,...)-2*ai*g(...,i+1,...) + for (i = 1; i <= li; i++) { + for (n = 0; n < nroots; n++) { + ptr = dj * j + di * i + n * GRID_BLKSIZE; +#pragma GCC ivdep + for (ig = ptr; ig < ptr+bgrids; ig++) { + fx[ig] = i * gx[ig-di] + ai2 * gx[ig+di]; + fy[ig] = i * gy[ig-di] + ai2 * gy[ig+di]; + fz[ig] = i * gz[ig-di] + ai2 * gz[ig+di]; + } + } } + } +} + +void CINTnabla1j_grids(double *f, double *g, + FINT li, FINT lj, CINTEnvVars *envs) +{ + FINT ngrids = envs->ngrids; + FINT bgrids = MIN(ngrids - envs->grids_offset, GRID_BLKSIZE); + FINT nroots = envs->nrys_roots; + const FINT di = envs->g_stride_i; + const FINT dj = envs->g_stride_j; + const double aj2 = -2 * envs->aj[0]; + FINT i, j, n, ig, ptr; + const double *gx = g; + const double *gy = g + envs->g_size; + const double *gz = g + envs->g_size * 2; + double *fx = f; + double *fy = f + envs->g_size; + double *fz = f + envs->g_size * 2; + + //f(...,0,...) = -2*aj*g(...,1,...) + for (i = 0; i <= li; i++) { + for (n = 0; n < nroots; n++) { + ptr = di * i + n * GRID_BLKSIZE; +#pragma GCC ivdep + for (ig = ptr; ig < ptr+bgrids; ig++) { + fx[ig] = aj2 * gx[ig+dj]; + fy[ig] = aj2 * gy[ig+dj]; + fz[ig] = aj2 * gz[ig+dj]; + } + } } + //f(...,j,...) = j*g(...,j-1,...)-2*aj*g(...,j+1,...) + for (j = 1; j <= lj; j++) { + for (i = 0; i <= li; i++) { + for (n = 0; n < nroots; n++) { + ptr = dj * j + di * i + n * GRID_BLKSIZE; +#pragma GCC ivdep + for (ig = ptr; ig < ptr+bgrids; ig++) { + fx[ig] = j * gx[ig-dj] + aj2 * gx[ig+dj]; + fy[ig] = j * gy[ig-dj] + aj2 * gy[ig+dj]; + fz[ig] = j * gz[ig-dj] + aj2 * gz[ig+dj]; + } + } } } +} + +void CINTx1i_grids(double *f, double *g, double *ri, + FINT li, FINT lj, CINTEnvVars *envs) +{ + FINT ngrids = envs->ngrids; + FINT bgrids = MIN(ngrids - envs->grids_offset, GRID_BLKSIZE); + FINT nroots = envs->nrys_roots; + FINT i, j, n, ig, ptr; + const FINT di = envs->g_stride_i; + const FINT dj = envs->g_stride_j; + const double *gx = g; + const double *gy = g + envs->g_size; + const double *gz = g + envs->g_size * 2; + double *fx = f; + double *fy = f + envs->g_size; + double *fz = f + envs->g_size * 2; + + for (j = 0; j <= lj; j++) { + for (i = 0; i <= li; i++) { + for (n = 0; n < nroots; n++) { + ptr = dj * j + di * i + n * GRID_BLKSIZE; +#pragma GCC ivdep + for (ig = ptr; ig < ptr+bgrids; ig++) { + fx[ig] = gx[ig+di] + ri[0] * gx[ig]; + fy[ig] = gy[ig+di] + ri[1] * gy[ig]; + fz[ig] = gz[ig+di] + ri[2] * gz[ig]; + } + } } } +} + +void CINTx1j_grids(double *f, double *g, double *rj, + FINT li, FINT lj, CINTEnvVars *envs) +{ + FINT ngrids = envs->ngrids; + FINT bgrids = MIN(ngrids - envs->grids_offset, GRID_BLKSIZE); + FINT nroots = envs->nrys_roots; + FINT i, j, n, ig, ptr; + const FINT di = envs->g_stride_i; + const FINT dj = envs->g_stride_j; + const double *gx = g; + const double *gy = g + envs->g_size; + const double *gz = g + envs->g_size * 2; + double *fx = f; + double *fy = f + envs->g_size; + double *fz = f + envs->g_size * 2; + + for (j = 0; j <= lj; j++) { + for (i = 0; i <= li; i++) { + for (n = 0; n < nroots; n++) { + ptr = dj * j + di * i + n * GRID_BLKSIZE; +#pragma GCC ivdep + for (ig = ptr; ig < ptr+bgrids; ig++) { + fx[ig] = gx[ig+dj] + rj[0] * gx[ig]; + fy[ig] = gy[ig+dj] + rj[1] * gy[ig]; + fz[ig] = gz[ig+dj] + rj[2] * gz[ig]; + } + } } } +} +/* + * Copyright (C) 2013- Qiming Sun + * + */ + +#include +#include +#include +#include + +#define DEF_GXYZ(type, G, GX, GY, GZ) \ + type *GX = G; \ + type *GY = G + envs->g_size; \ + type *GZ = G + envs->g_size * 2 + +void CINTinit_int2e_EnvVars(CINTEnvVars *envs, FINT *ng, FINT *shls, + FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) +{ + envs->natm = natm; + envs->nbas = nbas; + envs->atm = atm; + envs->bas = bas; + envs->env = env; + envs->shls = shls; + + const FINT i_sh = shls[0]; + const FINT j_sh = shls[1]; + const FINT k_sh = shls[2]; + const FINT l_sh = shls[3]; + envs->i_l = bas(ANG_OF, i_sh); + envs->j_l = bas(ANG_OF, j_sh); + envs->k_l = bas(ANG_OF, k_sh); + envs->l_l = bas(ANG_OF, l_sh); + envs->x_ctr[0] = bas(NCTR_OF, i_sh); + envs->x_ctr[1] = bas(NCTR_OF, j_sh); + envs->x_ctr[2] = bas(NCTR_OF, k_sh); + envs->x_ctr[3] = bas(NCTR_OF, l_sh); + envs->nfi = (envs->i_l+1)*(envs->i_l+2)/2; + envs->nfj = (envs->j_l+1)*(envs->j_l+2)/2; + envs->nfk = (envs->k_l+1)*(envs->k_l+2)/2; + envs->nfl = (envs->l_l+1)*(envs->l_l+2)/2; + envs->nf = envs->nfi * envs->nfk * envs->nfl * envs->nfj; + + envs->ri = env + atm(PTR_COORD, bas(ATOM_OF, i_sh)); + envs->rj = env + atm(PTR_COORD, bas(ATOM_OF, j_sh)); + envs->rk = env + atm(PTR_COORD, bas(ATOM_OF, k_sh)); + envs->rl = env + atm(PTR_COORD, bas(ATOM_OF, l_sh)); + + envs->common_factor = (M_PI*M_PI*M_PI)*2/SQRTPI + * CINTcommon_fac_sp(envs->i_l) * CINTcommon_fac_sp(envs->j_l) + * CINTcommon_fac_sp(envs->k_l) * CINTcommon_fac_sp(envs->l_l); + if (env[PTR_EXPCUTOFF] == 0) { + envs->expcutoff = EXPCUTOFF; + } else { + // +1 to ensure accuracy. See comments in function CINT2e_loop_nopt + envs->expcutoff = MAX(MIN_EXPCUTOFF, env[PTR_EXPCUTOFF]) + 1; + } + + envs->gbits = ng[GSHIFT]; + envs->ncomp_e1 = ng[POS_E1]; + envs->ncomp_e2 = ng[POS_E2]; + envs->ncomp_tensor = ng[TENSOR]; + + envs->li_ceil = envs->i_l + ng[IINC]; + envs->lj_ceil = envs->j_l + ng[JINC]; + envs->lk_ceil = envs->k_l + ng[KINC]; + envs->ll_ceil = envs->l_l + ng[LINC]; + int rys_order =(envs->li_ceil + envs->lj_ceil + + envs->lk_ceil + envs->ll_ceil)/2 + 1; + int nrys_roots = rys_order; + double omega = env[PTR_RANGE_OMEGA]; + if (omega < 0 && rys_order <= 3) { + nrys_roots *= 2; + } + envs->rys_order = rys_order; + envs->nrys_roots = nrys_roots; + + assert(i_sh < SHLS_MAX); + assert(j_sh < SHLS_MAX); + assert(k_sh < SHLS_MAX); + assert(l_sh < SHLS_MAX); + assert(envs->i_l < ANG_MAX); + assert(envs->j_l < ANG_MAX); + assert(envs->k_l < ANG_MAX); + assert(envs->l_l < ANG_MAX); + assert(bas(ATOM_OF,i_sh) >= 0); + assert(bas(ATOM_OF,j_sh) >= 0); + assert(bas(ATOM_OF,k_sh) >= 0); + assert(bas(ATOM_OF,l_sh) >= 0); + assert(bas(ATOM_OF,i_sh) < natm); + assert(bas(ATOM_OF,j_sh) < natm); + assert(bas(ATOM_OF,k_sh) < natm); + assert(bas(ATOM_OF,l_sh) < natm); + assert(rys_order < MXRYSROOTS); + + FINT dli, dlj, dlk, dll; + FINT ibase = envs->li_ceil > envs->lj_ceil; + FINT kbase = envs->lk_ceil > envs->ll_ceil; + if (kbase) { + dlk = envs->lk_ceil + envs->ll_ceil + 1; + dll = envs->ll_ceil + 1; + } else { + dlk = envs->lk_ceil + 1; + dll = envs->lk_ceil + envs->ll_ceil + 1; + } + + if (ibase) { + dli = envs->li_ceil + envs->lj_ceil + 1; + dlj = envs->lj_ceil + 1; + } else { + dli = envs->li_ceil + 1; + dlj = envs->li_ceil + envs->lj_ceil + 1; + } + envs->g_stride_i = nrys_roots; + envs->g_stride_k = nrys_roots * dli; + envs->g_stride_l = nrys_roots * dli * dlk; + envs->g_stride_j = nrys_roots * dli * dlk * dll; + envs->g_size = nrys_roots * dli * dlk * dll * dlj; + + if (kbase) { + envs->g2d_klmax = envs->g_stride_k; + envs->rx_in_rklrx = envs->rk; + envs->rkrl[0] = envs->rk[0] - envs->rl[0]; + envs->rkrl[1] = envs->rk[1] - envs->rl[1]; + envs->rkrl[2] = envs->rk[2] - envs->rl[2]; + } else { + envs->g2d_klmax = envs->g_stride_l; + envs->rx_in_rklrx = envs->rl; + envs->rkrl[0] = envs->rl[0] - envs->rk[0]; + envs->rkrl[1] = envs->rl[1] - envs->rk[1]; + envs->rkrl[2] = envs->rl[2] - envs->rk[2]; + } + + if (ibase) { + envs->g2d_ijmax = envs->g_stride_i; + envs->rx_in_rijrx = envs->ri; + envs->rirj[0] = envs->ri[0] - envs->rj[0]; + envs->rirj[1] = envs->ri[1] - envs->rj[1]; + envs->rirj[2] = envs->ri[2] - envs->rj[2]; + } else { + envs->g2d_ijmax = envs->g_stride_j; + envs->rx_in_rijrx = envs->rj; + envs->rirj[0] = envs->rj[0] - envs->ri[0]; + envs->rirj[1] = envs->rj[1] - envs->ri[1]; + envs->rirj[2] = envs->rj[2] - envs->ri[2]; + } + + if (rys_order <= 2) { + envs->f_g0_2d4d = &CINTg0_2e_2d4d_unrolled; + if (rys_order != nrys_roots) { + envs->f_g0_2d4d = &CINTsrg0_2e_2d4d_unrolled; + } + } else if (kbase) { + if (ibase) { + envs->f_g0_2d4d = &CINTg0_2e_ik2d4d; + } else { + envs->f_g0_2d4d = &CINTg0_2e_kj2d4d; + } + } else { + if (ibase) { + envs->f_g0_2d4d = &CINTg0_2e_il2d4d; + } else { + envs->f_g0_2d4d = &CINTg0_2e_lj2d4d; + } + } + envs->f_g0_2e = &CINTg0_2e; +} + +void CINTg2e_index_xyz(FINT *idx, const CINTEnvVars *envs) +{ + const FINT i_l = envs->i_l; + const FINT j_l = envs->j_l; + const FINT k_l = envs->k_l; + const FINT l_l = envs->l_l; + const FINT nfi = envs->nfi; + const FINT nfj = envs->nfj; + const FINT nfk = envs->nfk; + const FINT nfl = envs->nfl; + const FINT di = envs->g_stride_i; + const FINT dk = envs->g_stride_k; + const FINT dl = envs->g_stride_l; + const FINT dj = envs->g_stride_j; + FINT i, j, k, l, n; + FINT ofx, ofkx, oflx; + FINT ofy, ofky, ofly; + FINT ofz, ofkz, oflz; + FINT i_nx[CART_MAX], i_ny[CART_MAX], i_nz[CART_MAX]; + FINT j_nx[CART_MAX], j_ny[CART_MAX], j_nz[CART_MAX]; + FINT k_nx[CART_MAX], k_ny[CART_MAX], k_nz[CART_MAX]; + FINT l_nx[CART_MAX], l_ny[CART_MAX], l_nz[CART_MAX]; + + CINTcart_comp(i_nx, i_ny, i_nz, i_l); + CINTcart_comp(j_nx, j_ny, j_nz, j_l); + CINTcart_comp(k_nx, k_ny, k_nz, k_l); + CINTcart_comp(l_nx, l_ny, l_nz, l_l); + + ofx = 0; + ofy = envs->g_size; + ofz = envs->g_size * 2; + n = 0; + for (j = 0; j < nfj; j++) { + for (l = 0; l < nfl; l++) { + oflx = ofx + dj * j_nx[j] + dl * l_nx[l]; + ofly = ofy + dj * j_ny[j] + dl * l_ny[l]; + oflz = ofz + dj * j_nz[j] + dl * l_nz[l]; + for (k = 0; k < nfk; k++) { + ofkx = oflx + dk * k_nx[k]; + ofky = ofly + dk * k_ny[k]; + ofkz = oflz + dk * k_nz[k]; + switch (i_l) { + case 0: + idx[n+0] = ofkx; + idx[n+1] = ofky; + idx[n+2] = ofkz; + n += 3; + break; + case 1: + idx[n+0] = ofkx + di; + idx[n+1] = ofky; + idx[n+2] = ofkz; + idx[n+3] = ofkx; + idx[n+4] = ofky + di; + idx[n+5] = ofkz; + idx[n+6] = ofkx; + idx[n+7] = ofky; + idx[n+8] = ofkz + di; + n += 9; + break; + case 2: + idx[n+0 ] = ofkx + di*2; + idx[n+1 ] = ofky; + idx[n+2 ] = ofkz; + idx[n+3 ] = ofkx + di; + idx[n+4 ] = ofky + di; + idx[n+5 ] = ofkz; + idx[n+6 ] = ofkx + di; + idx[n+7 ] = ofky; + idx[n+8 ] = ofkz + di; + idx[n+9 ] = ofkx; + idx[n+10] = ofky + di*2; + idx[n+11] = ofkz; + idx[n+12] = ofkx; + idx[n+13] = ofky + di; + idx[n+14] = ofkz + di; + idx[n+15] = ofkx; + idx[n+16] = ofky; + idx[n+17] = ofkz + di*2; + n += 18; + break; + default: + for (i = 0; i < nfi; i++) { + idx[n+0] = ofkx + di * i_nx[i]; //(:,ix,kx,lx,jx,1) + idx[n+1] = ofky + di * i_ny[i]; //(:,iy,ky,ly,jy,2) + idx[n+2] = ofkz + di * i_nz[i]; //(:,iz,kz,lz,jz,3) + n += 3; + } // i + } + } // k + } // l + } // j +} + +/* + * g(nroots,0:nmax,0:mmax) + */ +void CINTg0_2e_2d(double *g, Rys2eT *bc, CINTEnvVars *envs) +{ + const FINT nroots = envs->nrys_roots; + const FINT nmax = envs->li_ceil + envs->lj_ceil; + const FINT mmax = envs->lk_ceil + envs->ll_ceil; + const FINT dm = envs->g2d_klmax; + const FINT dn = envs->g2d_ijmax; + FINT i, j, m, n, off; + DEF_GXYZ(double, g, gx, gy, gz); + double *p0x, *p0y, *p0z; + double *p1x, *p1y, *p1z; + double nb1, mb0; + + for (i = 0; i < nroots; i++) { + gx[i] = 1; + gy[i] = 1; + //gz[i] = w[i]; + } + + double s0x, s1x, s2x, t0x, t1x; + double s0y, s1y, s2y, t0y, t1y; + double s0z, s1z, s2z, t0z, t1z; + double c00x, c00y, c00z, c0px, c0py, c0pz, b10, b01, b00; + for (i = 0; i < nroots; i++) { + c00x = bc->c00x[i]; + c00y = bc->c00y[i]; + c00z = bc->c00z[i]; + c0px = bc->c0px[i]; + c0py = bc->c0py[i]; + c0pz = bc->c0pz[i]; + b10 = bc->b10[i]; + b01 = bc->b01[i]; + b00 = bc->b00[i]; + if (nmax > 0) { + // gx(irys,0,1) = c00(irys) * gx(irys,0,0) + // gx(irys,0,n+1) = c00(irys)*gx(irys,0,n) + // + n*b10(irys)*gx(irys,0,n-1) + s0x = gx[i]; + s0y = gy[i]; + s0z = gz[i]; + s1x = c00x * s0x; + s1y = c00y * s0y; + s1z = c00z * s0z; + gx[i+dn] = s1x; + gy[i+dn] = s1y; + gz[i+dn] = s1z; + for (n = 1; n < nmax; ++n) { + s2x = c00x * s1x + n * b10 * s0x; + s2y = c00y * s1y + n * b10 * s0y; + s2z = c00z * s1z + n * b10 * s0z; + gx[i+(n+1)*dn] = s2x; + gy[i+(n+1)*dn] = s2y; + gz[i+(n+1)*dn] = s2z; + s0x = s1x; + s0y = s1y; + s0z = s1z; + s1x = s2x; + s1y = s2y; + s1z = s2z; + } + } + + if (mmax > 0) { + // gx(irys,1,0) = c0p(irys) * gx(irys,0,0) + // gx(irys,m+1,0) = c0p(irys)*gx(irys,m,0) + // + m*b01(irys)*gx(irys,m-1,0) + s0x = gx[i]; + s0y = gy[i]; + s0z = gz[i]; + s1x = c0px * s0x; + s1y = c0py * s0y; + s1z = c0pz * s0z; + gx[i+dm] = s1x; + gy[i+dm] = s1y; + gz[i+dm] = s1z; + for (m = 1; m < mmax; ++m) { + s2x = c0px * s1x + m * b01 * s0x; + s2y = c0py * s1y + m * b01 * s0y; + s2z = c0pz * s1z + m * b01 * s0z; + gx[i+(m+1)*dm] = s2x; + gy[i+(m+1)*dm] = s2y; + gz[i+(m+1)*dm] = s2z; + s0x = s1x; + s0y = s1y; + s0z = s1z; + s1x = s2x; + s1y = s2y; + s1z = s2z; + } + + if (nmax > 0) { + // gx(irys,1,1) = c0p(irys)*gx(irys,0,1) + b00(irys)*gx(irys,0,0) + // gx(irys,m+1,1) = c0p(irys)*gx(irys,m,1) + // + m*b01(irys)*gx(irys,m-1,1) + // + b00(irys)*gx(irys,m,0) + s0x = gx[i+dn]; + s0y = gy[i+dn]; + s0z = gz[i+dn]; + s1x = c0px * s0x + b00 * gx[i]; + s1y = c0py * s0y + b00 * gy[i]; + s1z = c0pz * s0z + b00 * gz[i]; + gx[i+dn+dm] = s1x; + gy[i+dn+dm] = s1y; + gz[i+dn+dm] = s1z; + for (m = 1; m < mmax; ++m) { + s2x = c0px*s1x + m*b01*s0x + b00*gx[i+m*dm]; + s2y = c0py*s1y + m*b01*s0y + b00*gy[i+m*dm]; + s2z = c0pz*s1z + m*b01*s0z + b00*gz[i+m*dm]; + gx[i+dn+(m+1)*dm] = s2x; + gy[i+dn+(m+1)*dm] = s2y; + gz[i+dn+(m+1)*dm] = s2z; + s0x = s1x; + s0y = s1y; + s0z = s1z; + s1x = s2x; + s1y = s2y; + s1z = s2z; + } + } + } + + // gx(irys,m,n+1) = c00(irys)*gx(irys,m,n) + // + n*b10(irys)*gx(irys,m,n-1) + // + m*b00(irys)*gx(irys,m-1,n) + for (m = 1; m <= mmax; ++m) { + off = m * dm; + j = off + i; + s0x = gx[j]; + s0y = gy[j]; + s0z = gz[j]; + s1x = gx[j + dn]; + s1y = gy[j + dn]; + s1z = gz[j + dn]; + for (n = 1; n < nmax; ++n) { + s2x = c00x*s1x + n*b10*s0x + m*b00*gx[j+n*dn-dm]; + s2y = c00y*s1y + n*b10*s0y + m*b00*gy[j+n*dn-dm]; + s2z = c00z*s1z + n*b10*s0z + m*b00*gz[j+n*dn-dm]; + gx[j+(n+1)*dn] = s2x; + gy[j+(n+1)*dn] = s2y; + gz[j+(n+1)*dn] = s2z; + s0x = s1x; + s0y = s1y; + s0z = s1z; + s1x = s2x; + s1y = s2y; + s1z = s2z; + } + } + } +} + +/* + * g0[i,k,l,j] = < ik | lj > = ( i j | k l ) + */ +/* 2d is based on l,j */ +void CINTg0_lj2d_4d(double *restrict g, CINTEnvVars *envs) +{ + FINT li = envs->li_ceil; + FINT lk = envs->lk_ceil; + if (li == 0 && lk == 0) { + return; + } + FINT nmax = envs->li_ceil + envs->lj_ceil; + FINT mmax = envs->lk_ceil + envs->ll_ceil; + //FINT ll = envs->ll_ceil; + FINT lj = envs->lj_ceil; + FINT nroots = envs->nrys_roots; + FINT i, j, k, l, ptr, n; + FINT di = envs->g_stride_i; + FINT dk = envs->g_stride_k; + FINT dl = envs->g_stride_l; + FINT dj = envs->g_stride_j; + double *rirj = envs->rirj; + double *rkrl = envs->rkrl; + DEF_GXYZ(double, g, gx, gy, gz); + double *p1x, *p1y, *p1z, *p2x, *p2y, *p2z; + double rx, ry, rz; + + // g(i,...,j) = rirj * g(i-1,...,j) + g(i-1,...,j+1) + rx = rirj[0]; + ry = rirj[1]; + rz = rirj[2]; + p1x = gx - di; + p1y = gy - di; + p1z = gz - di; + p2x = gx - di + dj; + p2y = gy - di + dj; + p2z = gz - di + dj; + for (i = 1; i <= li; i++) { + for (j = 0; j <= nmax-i; j++) { + for (l = 0; l <= mmax; l++) { + ptr = j*dj + l*dl + i*di; + for (n = ptr; n < ptr+nroots; n++) { + gx[n] = rx * p1x[n] + p2x[n]; + gy[n] = ry * p1y[n] + p2y[n]; + gz[n] = rz * p1z[n] + p2z[n]; + } + } } } + + // g(...,k,l,..) = rkrl * g(...,k-1,l,..) + g(...,k-1,l+1,..) + rx = rkrl[0]; + ry = rkrl[1]; + rz = rkrl[2]; + p1x = gx - dk; + p1y = gy - dk; + p1z = gz - dk; + p2x = gx - dk + dl; + p2y = gy - dk + dl; + p2z = gz - dk + dl; + for (j = 0; j <= lj; j++) { + for (k = 1; k <= lk; k++) { + for (l = 0; l <= mmax-k; l++) { + ptr = j*dj + l*dl + k*dk; + for (n = ptr; n < ptr+dk; n++) { + gx[n] = rx * p1x[n] + p2x[n]; + gy[n] = ry * p1y[n] + p2y[n]; + gz[n] = rz * p1z[n] + p2z[n]; + } + } } } +} +/* 2d is based on k,j */ +void CINTg0_kj2d_4d(double *restrict g, CINTEnvVars *envs) +{ + FINT li = envs->li_ceil; + FINT ll = envs->ll_ceil; + if (li == 0 && ll == 0) { + return; + } + FINT nmax = envs->li_ceil + envs->lj_ceil; + FINT mmax = envs->lk_ceil + envs->ll_ceil; + //FINT lk = envs->lk_ceil; + FINT lj = envs->lj_ceil; + FINT nroots = envs->nrys_roots; + FINT i, j, k, l, ptr, n; + FINT di = envs->g_stride_i; + FINT dk = envs->g_stride_k; + FINT dl = envs->g_stride_l; + FINT dj = envs->g_stride_j; + double *rirj = envs->rirj; + double *rkrl = envs->rkrl; + DEF_GXYZ(double, g, gx, gy, gz); + double *p1x, *p1y, *p1z, *p2x, *p2y, *p2z; + double rx, ry, rz; + + // g(i,...,j) = rirj * g(i-1,...,j) + g(i-1,...,j+1) + rx = rirj[0]; + ry = rirj[1]; + rz = rirj[2]; + p1x = gx - di; + p1y = gy - di; + p1z = gz - di; + p2x = gx - di + dj; + p2y = gy - di + dj; + p2z = gz - di + dj; + for (i = 1; i <= li; i++) { + for (j = 0; j <= nmax-i; j++) { + for (k = 0; k <= mmax; k++) { + ptr = j*dj + k*dk + i*di; + for (n = ptr; n < ptr+nroots; n++) { + gx[n] = rx * p1x[n] + p2x[n]; + gy[n] = ry * p1y[n] + p2y[n]; + gz[n] = rz * p1z[n] + p2z[n]; + } + } } } + + // g(...,k,l,..) = rkrl * g(...,k,l-1,..) + g(...,k+1,l-1,..) + rx = rkrl[0]; + ry = rkrl[1]; + rz = rkrl[2]; + p1x = gx - dl; + p1y = gy - dl; + p1z = gz - dl; + p2x = gx - dl + dk; + p2y = gy - dl + dk; + p2z = gz - dl + dk; + for (j = 0; j <= lj; j++) { + for (l = 1; l <= ll; l++) { + for (k = 0; k <= mmax-l; k++) { + ptr = j*dj + l*dl + k*dk; + for (n = ptr; n < ptr+dk; n++) { + gx[n] = rx * p1x[n] + p2x[n]; + gy[n] = ry * p1y[n] + p2y[n]; + gz[n] = rz * p1z[n] + p2z[n]; + } + } } } +} +/* 2d is based on i,l */ +void CINTg0_il2d_4d(double *restrict g, CINTEnvVars *envs) +{ + FINT lk = envs->lk_ceil; + FINT lj = envs->lj_ceil; + if (lj == 0 && lk == 0) { + return; + } + FINT nmax = envs->li_ceil + envs->lj_ceil; + FINT mmax = envs->lk_ceil + envs->ll_ceil; + //FINT li = envs->li_ceil; + FINT ll = envs->ll_ceil; + FINT nroots = envs->nrys_roots; + FINT i, j, k, l, ptr, n; + FINT di = envs->g_stride_i; + FINT dk = envs->g_stride_k; + FINT dl = envs->g_stride_l; + FINT dj = envs->g_stride_j; + double *rirj = envs->rirj; + double *rkrl = envs->rkrl; + DEF_GXYZ(double, g, gx, gy, gz); + double *p1x, *p1y, *p1z, *p2x, *p2y, *p2z; + double rx, ry, rz; + + // g(...,k,l,..) = rkrl * g(...,k-1,l,..) + g(...,k-1,l+1,..) + rx = rkrl[0]; + ry = rkrl[1]; + rz = rkrl[2]; + p1x = gx - dk; + p1y = gy - dk; + p1z = gz - dk; + p2x = gx - dk + dl; + p2y = gy - dk + dl; + p2z = gz - dk + dl; + for (k = 1; k <= lk; k++) { + for (l = 0; l <= mmax-k; l++) { + for (i = 0; i <= nmax; i++) { + ptr = l*dl + k*dk + i*di; + for (n = ptr; n < ptr+nroots; n++) { + gx[n] = rx * p1x[n] + p2x[n]; + gy[n] = ry * p1y[n] + p2y[n]; + gz[n] = rz * p1z[n] + p2z[n]; + } + } } } + + // g(i,...,j) = rirj * g(i,...,j-1) + g(i+1,...,j-1) + rx = rirj[0]; + ry = rirj[1]; + rz = rirj[2]; + p1x = gx - dj; + p1y = gy - dj; + p1z = gz - dj; + p2x = gx - dj + di; + p2y = gy - dj + di; + p2z = gz - dj + di; + for (j = 1; j <= lj; j++) { + for (l = 0; l <= ll; l++) { + for (k = 0; k <= lk; k++) { + ptr = j*dj + l*dl + k*dk; + for (n = ptr; n < ptr+dk-di*j; n++) { + gx[n] = rx * p1x[n] + p2x[n]; + gy[n] = ry * p1y[n] + p2y[n]; + gz[n] = rz * p1z[n] + p2z[n]; + } + } } } +} +/* 2d is based on i,k */ +void CINTg0_ik2d_4d(double *restrict g, CINTEnvVars *envs) +{ + FINT lj = envs->lj_ceil; + FINT ll = envs->ll_ceil; + if (lj == 0 && ll == 0) { + return; + } + FINT nmax = envs->li_ceil + envs->lj_ceil; + FINT mmax = envs->lk_ceil + envs->ll_ceil; + //FINT li = envs->li_ceil; + FINT lk = envs->lk_ceil; + FINT nroots = envs->nrys_roots; + FINT i, j, k, l, ptr, n; + FINT di = envs->g_stride_i; + FINT dk = envs->g_stride_k; + FINT dl = envs->g_stride_l; + FINT dj = envs->g_stride_j; + double *rirj = envs->rirj; + double *rkrl = envs->rkrl; + DEF_GXYZ(double, g, gx, gy, gz); + double *p1x, *p1y, *p1z, *p2x, *p2y, *p2z; + double rx, ry, rz; + + // g(...,k,l,..) = rkrl * g(...,k,l-1,..) + g(...,k+1,l-1,..) + rx = rkrl[0]; + ry = rkrl[1]; + rz = rkrl[2]; + p1x = gx - dl; + p1y = gy - dl; + p1z = gz - dl; + p2x = gx - dl + dk; + p2y = gy - dl + dk; + p2z = gz - dl + dk; + for (l = 1; l <= ll; l++) { + // (:,i) is full, so loop:k and loop:n can be merged to + // for(n = l*dl; n < ptr+dl-dk*l; n++) + for (k = 0; k <= mmax-l; k++) { + for (i = 0; i <= nmax; i++) { + ptr = l*dl + k*dk + i*di; + for (n = ptr; n < ptr+nroots; n++) { + gx[n] = rx * p1x[n] + p2x[n]; + gy[n] = ry * p1y[n] + p2y[n]; + gz[n] = rz * p1z[n] + p2z[n]; + } + } } + } + + // g(i,...,j) = rirj * g(i,...,j-1) + g(i+1,...,j-1) + rx = rirj[0]; + ry = rirj[1]; + rz = rirj[2]; + p1x = gx - dj; + p1y = gy - dj; + p1z = gz - dj; + p2x = gx - dj + di; + p2y = gy - dj + di; + p2z = gz - dj + di; + for (j = 1; j <= lj; j++) { + for (l = 0; l <= ll; l++) { + for (k = 0; k <= lk; k++) { + ptr = j*dj + l*dl + k*dk; + for (n = ptr; n < ptr+dk-di*j; n++) { + gx[n] = rx * p1x[n] + p2x[n]; + gy[n] = ry * p1y[n] + p2y[n]; + gz[n] = rz * p1z[n] + p2z[n]; + } + } } } +} + +static inline void _g0_2d4d_0000(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +{ + g[0] = 1; + g[1] = 1; + //g[2] = w[0]; +} + +static inline void _g0_2d4d_0001(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +{ + double *cpx = bc->c0px; + double *cpy = bc->c0py; + double *cpz = bc->c0pz; + g[0] = 1; + g[1] = cpx[0]; + g[2] = 1; + g[3] = cpy[0]; + //g[4] = w[0]; + g[5] = cpz[0] * g[4]; +} + +static inline void _g0_2d4d_0002(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +{ + double *cpx = bc->c0px; + double *cpy = bc->c0py; + double *cpz = bc->c0pz; + double *b01 = bc->b01; + g[0] = 1; + g[1] = 1; + g[2] = cpx[0]; + g[3] = cpx[1]; + g[4] = cpx[0] * cpx[0] + b01[0]; + g[5] = cpx[1] * cpx[1] + b01[1]; + g[6] = 1; + g[7] = 1; + g[8] = cpy[0]; + g[9] = cpy[1]; + g[10] = cpy[0] * cpy[0] + b01[0]; + g[11] = cpy[1] * cpy[1] + b01[1]; + //g[12] = w[0]; + //g[13] = w[1]; + g[14] = cpz[0] * g[12]; + g[15] = cpz[1] * g[13]; + g[16] = cpz[0] * g[14] + b01[0] * g[12]; + g[17] = cpz[1] * g[15] + b01[1] * g[13]; +} + +static inline void _g0_2d4d_0003(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +{ + double *cpx = bc->c0px; + double *cpy = bc->c0py; + double *cpz = bc->c0pz; + double *b01 = bc->b01; + g[0] = 1; + g[1] = 1; + g[2] = cpx[0]; + g[3] = cpx[1]; + g[4] = cpx[0] * cpx[0] + b01[0]; + g[5] = cpx[1] * cpx[1] + b01[1]; + g[6] = cpx[0] * (g[4] + 2 * b01[0]); + g[7] = cpx[1] * (g[5] + 2 * b01[1]); + g[8] = 1; + g[9] = 1; + g[10] = cpy[0]; + g[11] = cpy[1]; + g[12] = cpy[0] * cpy[0] + b01[0]; + g[13] = cpy[1] * cpy[1] + b01[1]; + g[14] = cpy[0] * (g[12] + 2 * b01[0]); + g[15] = cpy[1] * (g[13] + 2 * b01[1]); + //g[16] = w[0]; + //g[17] = w[1]; + g[18] = cpz[0] * g[16]; + g[19] = cpz[1] * g[17]; + g[20] = cpz[0] * g[18] + b01[0] * g[16]; + g[21] = cpz[1] * g[19] + b01[1] * g[17]; + g[22] = cpz[0] * g[20] + 2 * b01[0] * g[18]; + g[23] = cpz[1] * g[21] + 2 * b01[1] * g[19]; +} + +static inline void _g0_2d4d_0010(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +{ + double *cpx = bc->c0px; + double *cpy = bc->c0py; + double *cpz = bc->c0pz; + g[0] = 1; + g[1] = cpx[0]; + g[2] = 1; + g[3] = cpy[0]; + //g[4] = w[0]; + g[5] = cpz[0] * g[4]; +} + +static inline void _g0_2d4d_0011(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +{ + double *cpx = bc->c0px; + double *cpy = bc->c0py; + double *cpz = bc->c0pz; + double *b01 = bc->b01; + double xkxl = envs->rkrl[0]; + double ykyl = envs->rkrl[1]; + double zkzl = envs->rkrl[2]; + g[0] = 1; + g[1] = 1; + g[4] = cpx[0]; + g[5] = cpx[1]; + g[6] = cpx[0] * (xkxl + cpx[0]) + b01[0]; + g[7] = cpx[1] * (xkxl + cpx[1]) + b01[1]; + g[2] = xkxl + cpx[0]; + g[3] = xkxl + cpx[1]; + g[12] = 1; + g[13] = 1; + g[16] = cpy[0]; + g[17] = cpy[1]; + g[18] = cpy[0] * (ykyl + cpy[0]) + b01[0]; + g[19] = cpy[1] * (ykyl + cpy[1]) + b01[1]; + g[14] = ykyl + cpy[0]; + g[15] = ykyl + cpy[1]; + //g[24] = w[0]; + //g[25] = w[1]; + g[28] = cpz[0] * g[24]; + g[29] = cpz[1] * g[25]; + g[30] = g[28] * (zkzl + cpz[0]) + b01[0] * g[24]; + g[31] = g[29] * (zkzl + cpz[1]) + b01[1] * g[25]; + g[26] = g[24] * (zkzl + cpz[0]); + g[27] = g[25] * (zkzl + cpz[1]); +} + +static inline void _g0_2d4d_0012(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +{ + double *cpx = bc->c0px; + double *cpy = bc->c0py; + double *cpz = bc->c0pz; + double *b01 = bc->b01; + double xkxl = envs->rkrl[0]; + double ykyl = envs->rkrl[1]; + double zkzl = envs->rkrl[2]; + g[0] = 1; + g[1] = 1; + g[4] = cpx[0]; + g[5] = cpx[1]; + g[8] = cpx[0] * cpx[0] + b01[0]; + g[9] = cpx[1] * cpx[1] + b01[1]; + g[10] = g[8] * (xkxl + cpx[0]) + cpx[0] * 2 * b01[0]; + g[11] = g[9] * (xkxl + cpx[1]) + cpx[1] * 2 * b01[1]; + g[6] = cpx[0] * (xkxl + cpx[0]) + b01[0]; + g[7] = cpx[1] * (xkxl + cpx[1]) + b01[1]; + g[2] = xkxl + cpx[0]; + g[3] = xkxl + cpx[1]; + g[16] = 1; + g[17] = 1; + g[20] = cpy[0]; + g[21] = cpy[1]; + g[24] = cpy[0] * cpy[0] + b01[0]; + g[25] = cpy[1] * cpy[1] + b01[1]; + g[26] = g[24] * (ykyl + cpy[0]) + cpy[0] * 2 * b01[0]; + g[27] = g[25] * (ykyl + cpy[1]) + cpy[1] * 2 * b01[1]; + g[22] = cpy[0] * (ykyl + cpy[0]) + b01[0]; + g[23] = cpy[1] * (ykyl + cpy[1]) + b01[1]; + g[18] = ykyl + cpy[0]; + g[19] = ykyl + cpy[1]; + //g[32] = w[0]; + //g[33] = w[1]; + g[36] = cpz[0] * g[32]; + g[37] = cpz[1] * g[33]; + g[40] = cpz[0] * g[36] + b01[0] * g[32]; + g[41] = cpz[1] * g[37] + b01[1] * g[33]; + g[42] = g[40] * (zkzl + cpz[0]) + 2 * b01[0] * g[36]; + g[43] = g[41] * (zkzl + cpz[1]) + 2 * b01[1] * g[37]; + g[38] = g[36] * (zkzl + cpz[0]) + b01[0] * g[32]; + g[39] = g[37] * (zkzl + cpz[1]) + b01[1] * g[33]; + g[34] = g[32] * (zkzl + cpz[0]); + g[35] = g[33] * (zkzl + cpz[1]); +} + +static inline void _g0_2d4d_0020(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +{ + double *cpx = bc->c0px; + double *cpy = bc->c0py; + double *cpz = bc->c0pz; + double *b01 = bc->b01; + g[0] = 1; + g[1] = 1; + g[2] = cpx[0]; + g[3] = cpx[1]; + g[4] = cpx[0] * cpx[0] + b01[0]; + g[5] = cpx[1] * cpx[1] + b01[1]; + g[6] = 1; + g[7] = 1; + g[8] = cpy[0]; + g[9] = cpy[1]; + g[10] = cpy[0] * cpy[0] + b01[0]; + g[11] = cpy[1] * cpy[1] + b01[1]; + //g[12] = w[0]; + //g[13] = w[1]; + g[14] = cpz[0] * g[12]; + g[15] = cpz[1] * g[13]; + g[16] = cpz[0] * g[14] + b01[0] * g[12]; + g[17] = cpz[1] * g[15] + b01[1] * g[13]; +} + +static inline void _g0_2d4d_0021(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +{ + double *cpx = bc->c0px; + double *cpy = bc->c0py; + double *cpz = bc->c0pz; + double *b01 = bc->b01; + double xkxl = envs->rkrl[0]; + double ykyl = envs->rkrl[1]; + double zkzl = envs->rkrl[2]; + g[0] = 1; + g[1] = 1; + g[2] = cpx[0]; + g[3] = cpx[1]; + g[4] = cpx[0] * cpx[0] + b01[0]; + g[5] = cpx[1] * cpx[1] + b01[1]; + g[8] = xkxl + cpx[0]; + g[9] = xkxl + cpx[1]; + g[10] = cpx[0] * (xkxl + cpx[0]) + b01[0]; + g[11] = cpx[1] * (xkxl + cpx[1]) + b01[1]; + g[12] = g[4] * (xkxl + cpx[0]) + cpx[0] * 2 * b01[0]; + g[13] = g[5] * (xkxl + cpx[1]) + cpx[1] * 2 * b01[1]; + g[16] = 1; + g[17] = 1; + g[18] = cpy[0]; + g[19] = cpy[1]; + g[20] = cpy[0] * cpy[0] + b01[0]; + g[21] = cpy[1] * cpy[1] + b01[1]; + g[24] = ykyl + cpy[0]; + g[25] = ykyl + cpy[1]; + g[26] = cpy[0] * (ykyl + cpy[0]) + b01[0]; + g[27] = cpy[1] * (ykyl + cpy[1]) + b01[1]; + g[28] = g[20] * (ykyl + cpy[0]) + cpy[0] * 2 * b01[0]; + g[29] = g[21] * (ykyl + cpy[1]) + cpy[1] * 2 * b01[1]; + //g[32] = w[0]; + //g[33] = w[1]; + g[34] = cpz[0] * g[32]; + g[35] = cpz[1] * g[33]; + g[36] = cpz[0] * g[34] + b01[0] * g[32]; + g[37] = cpz[1] * g[35] + b01[1] * g[33]; + g[40] = g[32] * (zkzl + cpz[0]); + g[41] = g[33] * (zkzl + cpz[1]); + g[42] = g[34] * (zkzl + cpz[0]) + b01[0] * g[32]; + g[43] = g[35] * (zkzl + cpz[1]) + b01[1] * g[33]; + g[44] = g[36] * (zkzl + cpz[0]) + 2 * b01[0] * g[34]; + g[45] = g[37] * (zkzl + cpz[1]) + 2 * b01[1] * g[35]; +} + +static inline void _g0_2d4d_0030(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +{ + double *cpx = bc->c0px; + double *cpy = bc->c0py; + double *cpz = bc->c0pz; + double *b01 = bc->b01; + g[0] = 1; + g[1] = 1; + g[2] = cpx[0]; + g[3] = cpx[1]; + g[4] = cpx[0] * cpx[0] + b01[0]; + g[5] = cpx[1] * cpx[1] + b01[1]; + g[6] = cpx[0] * (g[4] + 2 * b01[0]); + g[7] = cpx[1] * (g[5] + 2 * b01[1]); + g[8] = 1; + g[9] = 1; + g[10] = cpy[0]; + g[11] = cpy[1]; + g[12] = cpy[0] * cpy[0] + b01[0]; + g[13] = cpy[1] * cpy[1] + b01[1]; + g[14] = cpy[0] * (g[12] + 2 * b01[0]); + g[15] = cpy[1] * (g[13] + 2 * b01[1]); + //g[16] = w[0]; + //g[17] = w[1]; + g[18] = cpz[0] * g[16]; + g[19] = cpz[1] * g[17]; + g[20] = cpz[0] * g[18] + b01[0] * g[16]; + g[21] = cpz[1] * g[19] + b01[1] * g[17]; + g[22] = cpz[0] * g[20] + 2 * b01[0] * g[18]; + g[23] = cpz[1] * g[21] + 2 * b01[1] * g[19]; +} + +static inline void _g0_2d4d_0100(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +{ + double *c0x = bc->c00x; + double *c0y = bc->c00y; + double *c0z = bc->c00z; + g[0] = 1; + g[1] = c0x[0]; + g[2] = 1; + g[3] = c0y[0]; + //g[4] = w[0]; + g[5] = c0z[0] * g[4]; +} + +static inline void _g0_2d4d_0101(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +{ + double *c0x = bc->c00x; + double *c0y = bc->c00y; + double *c0z = bc->c00z; + double *cpx = bc->c0px; + double *cpy = bc->c0py; + double *cpz = bc->c0pz; + double *b00 = bc->b00; + g[0] = 1; + g[1] = 1; + g[2] = cpx[0]; + g[3] = cpx[1]; + g[4] = c0x[0]; + g[5] = c0x[1]; + g[6] = cpx[0] * c0x[0] + b00[0]; + g[7] = cpx[1] * c0x[1] + b00[1]; + g[8] = 1; + g[9] = 1; + g[10] = cpy[0]; + g[11] = cpy[1]; + g[12] = c0y[0]; + g[13] = c0y[1]; + g[14] = cpy[0] * c0y[0] + b00[0]; + g[15] = cpy[1] * c0y[1] + b00[1]; + //g[16] = w[0]; + //g[17] = w[1]; + g[18] = cpz[0] * g[16]; + g[19] = cpz[1] * g[17]; + g[20] = c0z[0] * g[16]; + g[21] = c0z[1] * g[17]; + g[22] = cpz[0] * g[20] + b00[0] * g[16]; + g[23] = cpz[1] * g[21] + b00[1] * g[17]; +} + +static inline void _g0_2d4d_0102(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +{ + double *c0x = bc->c00x; + double *c0y = bc->c00y; + double *c0z = bc->c00z; + double *cpx = bc->c0px; + double *cpy = bc->c0py; + double *cpz = bc->c0pz; + double *b00 = bc->b00; + double *b01 = bc->b01; + g[0] = 1; + g[1] = 1; + g[2] = cpx[0]; + g[3] = cpx[1]; + g[6] = c0x[0]; + g[7] = c0x[1]; + g[4] = cpx[0] * cpx[0] + b01[0]; + g[5] = cpx[1] * cpx[1] + b01[1]; + g[8] = cpx[0] * c0x[0] + b00[0]; + g[9] = cpx[1] * c0x[1] + b00[1]; + g[10] = cpx[0] * (g[8] + b00[0]) + b01[0] * c0x[0]; + g[11] = cpx[1] * (g[9] + b00[1]) + b01[1] * c0x[1]; + g[12] = 1; + g[13] = 1; + g[14] = cpy[0]; + g[15] = cpy[1]; + g[18] = c0y[0]; + g[19] = c0y[1]; + g[16] = cpy[0] * cpy[0] + b01[0]; + g[17] = cpy[1] * cpy[1] + b01[1]; + g[20] = cpy[0] * c0y[0] + b00[0]; + g[21] = cpy[1] * c0y[1] + b00[1]; + g[22] = cpy[0] * (g[20] + b00[0]) + b01[0] * c0y[0]; + g[23] = cpy[1] * (g[21] + b00[1]) + b01[1] * c0y[1]; + //g[24] = w[0]; + //g[25] = w[1]; + g[26] = cpz[0] * g[24]; + g[27] = cpz[1] * g[25]; + g[30] = c0z[0] * g[24]; + g[31] = c0z[1] * g[25]; + g[28] = cpz[0] * g[26] + b01[0] * g[24]; + g[29] = cpz[1] * g[27] + b01[1] * g[25]; + g[32] = cpz[0] * g[30] + b00[0] * g[24]; + g[33] = cpz[1] * g[31] + b00[1] * g[25]; + g[34] = cpz[0] * g[32] + b01[0] * g[30] + b00[0] * g[26]; + g[35] = cpz[1] * g[33] + b01[1] * g[31] + b00[1] * g[27]; +} + +static inline void _g0_2d4d_0110(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +{ + double *c0x = bc->c00x; + double *c0y = bc->c00y; + double *c0z = bc->c00z; + double *cpx = bc->c0px; + double *cpy = bc->c0py; + double *cpz = bc->c0pz; + double *b00 = bc->b00; + g[0] = 1; + g[1] = 1; + g[2] = cpx[0]; + g[3] = cpx[1]; + g[4] = c0x[0]; + g[5] = c0x[1]; + g[6] = cpx[0] * c0x[0] + b00[0]; + g[7] = cpx[1] * c0x[1] + b00[1]; + g[8] = 1; + g[9] = 1; + g[10] = cpy[0]; + g[11] = cpy[1]; + g[12] = c0y[0]; + g[13] = c0y[1]; + g[14] = cpy[0] * c0y[0] + b00[0]; + g[15] = cpy[1] * c0y[1] + b00[1]; + //g[16] = w[0]; + //g[17] = w[1]; + g[18] = cpz[0] * g[16]; + g[19] = cpz[1] * g[17]; + g[20] = c0z[0] * g[16]; + g[21] = c0z[1] * g[17]; + g[22] = cpz[0] * g[20] + b00[0] * g[16]; + g[23] = cpz[1] * g[21] + b00[1] * g[17]; +} + +static inline void _g0_2d4d_0111(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +{ + double *c0x = bc->c00x; + double *c0y = bc->c00y; + double *c0z = bc->c00z; + double *cpx = bc->c0px; + double *cpy = bc->c0py; + double *cpz = bc->c0pz; + double *b00 = bc->b00; + double *b01 = bc->b01; + double xkxl = envs->rkrl[0]; + double ykyl = envs->rkrl[1]; + double zkzl = envs->rkrl[2]; + g[0] = 1; + g[1] = 1; + g[12] = c0x[0]; + g[13] = c0x[1]; + g[4] = cpx[0]; + g[5] = cpx[1]; + g[16] = cpx[0] * c0x[0] + b00[0]; + g[17] = cpx[1] * c0x[1] + b00[1]; + g[6] = cpx[0] * (xkxl + cpx[0]) + b01[0]; + g[7] = cpx[1] * (xkxl + cpx[1]) + b01[1]; + g[18] = g[16] * (xkxl + cpx[0]) + cpx[0] * b00[0] + b01[0] * c0x[0]; + g[19] = g[17] * (xkxl + cpx[1]) + cpx[1] * b00[1] + b01[1] * c0x[1]; + g[2] = xkxl + cpx[0]; + g[3] = xkxl + cpx[1]; + g[14] = c0x[0] * (xkxl + cpx[0]) + b00[0]; + g[15] = c0x[1] * (xkxl + cpx[1]) + b00[1]; + g[24] = 1; + g[25] = 1; + g[36] = c0y[0]; + g[37] = c0y[1]; + g[28] = cpy[0]; + g[29] = cpy[1]; + g[40] = cpy[0] * c0y[0] + b00[0]; + g[41] = cpy[1] * c0y[1] + b00[1]; + g[30] = cpy[0] * (ykyl + cpy[0]) + b01[0]; + g[31] = cpy[1] * (ykyl + cpy[1]) + b01[1]; + g[42] = g[40] * (ykyl + cpy[0]) + cpy[0] * b00[0] + b01[0] * c0y[0]; + g[43] = g[41] * (ykyl + cpy[1]) + cpy[1] * b00[1] + b01[1] * c0y[1]; + g[26] = ykyl + cpy[0]; + g[27] = ykyl + cpy[1]; + g[38] = c0y[0] * (ykyl + cpy[0]) + b00[0]; + g[39] = c0y[1] * (ykyl + cpy[1]) + b00[1]; + //g[48] = w[0]; + //g[49] = w[1]; + g[60] = c0z[0] * g[48]; + g[61] = c0z[1] * g[49]; + g[52] = cpz[0] * g[48]; + g[53] = cpz[1] * g[49]; + g[64] = cpz[0] * g[60] + b00[0] * g[48]; + g[65] = cpz[1] * g[61] + b00[1] * g[49]; + g[54] = g[52] * (zkzl + cpz[0]) + b01[0] * g[48]; + g[55] = g[53] * (zkzl + cpz[1]) + b01[1] * g[49]; + g[66] = g[64] * (zkzl + cpz[0]) + b01[0] * g[60] + b00[0] * g[52]; + g[67] = g[65] * (zkzl + cpz[1]) + b01[1] * g[61] + b00[1] * g[53]; + g[50] = g[48] * (zkzl + cpz[0]); + g[51] = g[49] * (zkzl + cpz[1]); + g[62] = g[60] * (zkzl + cpz[0]) + b00[0] * g[48]; + g[63] = g[61] * (zkzl + cpz[1]) + b00[1] * g[49]; +} + +static inline void _g0_2d4d_0120(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +{ + double *c0x = bc->c00x; + double *c0y = bc->c00y; + double *c0z = bc->c00z; + double *cpx = bc->c0px; + double *cpy = bc->c0py; + double *cpz = bc->c0pz; + double *b00 = bc->b00; + double *b01 = bc->b01; + g[0] = 1; + g[1] = 1; + g[2] = cpx[0]; + g[3] = cpx[1]; + g[6] = c0x[0]; + g[7] = c0x[1]; + g[4] = cpx[0] * cpx[0] + b01[0]; + g[5] = cpx[1] * cpx[1] + b01[1]; + g[8] = cpx[0] * c0x[0] + b00[0]; + g[9] = cpx[1] * c0x[1] + b00[1]; + g[10] = cpx[0] * (g[8] + b00[0]) + b01[0] * c0x[0]; + g[11] = cpx[1] * (g[9] + b00[1]) + b01[1] * c0x[1]; + g[12] = 1; + g[13] = 1; + g[14] = cpy[0]; + g[15] = cpy[1]; + g[18] = c0y[0]; + g[19] = c0y[1]; + g[16] = cpy[0] * cpy[0] + b01[0]; + g[17] = cpy[1] * cpy[1] + b01[1]; + g[20] = cpy[0] * c0y[0] + b00[0]; + g[21] = cpy[1] * c0y[1] + b00[1]; + g[22] = cpy[0] * (g[20] + b00[0]) + b01[0] * c0y[0]; + g[23] = cpy[1] * (g[21] + b00[1]) + b01[1] * c0y[1]; + //g[24] = w[0]; + //g[25] = w[1]; + g[26] = cpz[0] * g[24]; + g[27] = cpz[1] * g[25]; + g[30] = c0z[0] * g[24]; + g[31] = c0z[1] * g[25]; + g[28] = cpz[0] * g[26] + b01[0] * g[24]; + g[29] = cpz[1] * g[27] + b01[1] * g[25]; + g[32] = cpz[0] * g[30] + b00[0] * g[24]; + g[33] = cpz[1] * g[31] + b00[1] * g[25]; + g[34] = cpz[0] * g[32] + b01[0] * g[30] + b00[0] * g[26]; + g[35] = cpz[1] * g[33] + b01[1] * g[31] + b00[1] * g[27]; +} + +static inline void _g0_2d4d_0200(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +{ + double *c0x = bc->c00x; + double *c0y = bc->c00y; + double *c0z = bc->c00z; + double *b10 = bc->b10; + g[0] = 1; + g[1] = 1; + g[2] = c0x[0]; + g[3] = c0x[1]; + g[4] = c0x[0] * c0x[0] + b10[0]; + g[5] = c0x[1] * c0x[1] + b10[1]; + g[6] = 1; + g[7] = 1; + g[8] = c0y[0]; + g[9] = c0y[1]; + g[10] = c0y[0] * c0y[0] + b10[0]; + g[11] = c0y[1] * c0y[1] + b10[1]; + //g[12] = w[0]; + //g[13] = w[1]; + g[14] = c0z[0] * g[12]; + g[15] = c0z[1] * g[13]; + g[16] = c0z[0] * g[14] + b10[0] * g[12]; + g[17] = c0z[1] * g[15] + b10[1] * g[13]; +} + +static inline void _g0_2d4d_0201(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +{ + double *c0x = bc->c00x; + double *c0y = bc->c00y; + double *c0z = bc->c00z; + double *cpx = bc->c0px; + double *cpy = bc->c0py; + double *cpz = bc->c0pz; + double *b00 = bc->b00; + double *b10 = bc->b10; + g[0] = 1; + g[1] = 1; + g[4] = c0x[0]; + g[5] = c0x[1]; + g[8] = c0x[0] * c0x[0] + b10[0]; + g[9] = c0x[1] * c0x[1] + b10[1]; + g[2] = cpx[0]; + g[3] = cpx[1]; + g[6] = cpx[0] * c0x[0] + b00[0]; + g[7] = cpx[1] * c0x[1] + b00[1]; + g[10] = c0x[0] * (g[6] + b00[0]) + b10[0] * cpx[0]; + g[11] = c0x[1] * (g[7] + b00[1]) + b10[1] * cpx[1]; + g[12] = 1; + g[13] = 1; + g[16] = c0y[0]; + g[17] = c0y[1]; + g[20] = c0y[0] * c0y[0] + b10[0]; + g[21] = c0y[1] * c0y[1] + b10[1]; + g[14] = cpy[0]; + g[15] = cpy[1]; + g[18] = cpy[0] * c0y[0] + b00[0]; + g[19] = cpy[1] * c0y[1] + b00[1]; + g[22] = c0y[0] * (g[18] + b00[0]) + b10[0] * cpy[0]; + g[23] = c0y[1] * (g[19] + b00[1]) + b10[1] * cpy[1]; + //g[24] = w[0]; + //g[25] = w[1]; + g[28] = c0z[0] * g[24]; + g[29] = c0z[1] * g[25]; + g[32] = c0z[0] * g[28] + b10[0] * g[24]; + g[33] = c0z[1] * g[29] + b10[1] * g[25]; + g[26] = cpz[0] * g[24]; + g[27] = cpz[1] * g[25]; + g[30] = cpz[0] * g[28] + b00[0] * g[24]; + g[31] = cpz[1] * g[29] + b00[1] * g[25]; + g[34] = c0z[0] * g[30] + b10[0] * g[26] + b00[0] * g[28]; + g[35] = c0z[1] * g[31] + b10[1] * g[27] + b00[1] * g[29]; +} + +static inline void _g0_2d4d_0210(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +{ + double *c0x = bc->c00x; + double *c0y = bc->c00y; + double *c0z = bc->c00z; + double *cpx = bc->c0px; + double *cpy = bc->c0py; + double *cpz = bc->c0pz; + double *b00 = bc->b00; + double *b10 = bc->b10; + g[0] = 1; + g[1] = 1; + g[2] = cpx[0]; + g[3] = cpx[1]; + g[4] = c0x[0]; + g[5] = c0x[1]; + g[6] = cpx[0] * c0x[0] + b00[0]; + g[7] = cpx[1] * c0x[1] + b00[1]; + g[8] = c0x[0] * c0x[0] + b10[0]; + g[9] = c0x[1] * c0x[1] + b10[1]; + g[10] = c0x[0] * (g[6] + b00[0]) + b10[0] * cpx[0]; + g[11] = c0x[1] * (g[7] + b00[1]) + b10[1] * cpx[1]; + g[12] = 1; + g[13] = 1; + g[14] = cpy[0]; + g[15] = cpy[1]; + g[16] = c0y[0]; + g[17] = c0y[1]; + g[18] = cpy[0] * c0y[0] + b00[0]; + g[19] = cpy[1] * c0y[1] + b00[1]; + g[20] = c0y[0] * c0y[0] + b10[0]; + g[21] = c0y[1] * c0y[1] + b10[1]; + g[22] = c0y[0] * (g[18] + b00[0]) + b10[0] * cpy[0]; + g[23] = c0y[1] * (g[19] + b00[1]) + b10[1] * cpy[1]; + //g[24] = w[0]; + //g[25] = w[1]; + g[26] = cpz[0] * g[24]; + g[27] = cpz[1] * g[25]; + g[28] = c0z[0] * g[24]; + g[29] = c0z[1] * g[25]; + g[30] = cpz[0] * g[28] + b00[0] * g[24]; + g[31] = cpz[1] * g[29] + b00[1] * g[25]; + g[32] = c0z[0] * g[28] + b10[0] * g[24]; + g[33] = c0z[1] * g[29] + b10[1] * g[25]; + g[34] = c0z[0] * g[30] + b10[0] * g[26] + b00[0] * g[28]; + g[35] = c0z[1] * g[31] + b10[1] * g[27] + b00[1] * g[29]; +} + +static inline void _g0_2d4d_0300(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +{ + double *c0x = bc->c00x; + double *c0y = bc->c00y; + double *c0z = bc->c00z; + double *b10 = bc->b10; + g[0] = 1; + g[1] = 1; + g[2] = c0x[0]; + g[3] = c0x[1]; + g[4] = c0x[0] * c0x[0] + b10[0]; + g[5] = c0x[1] * c0x[1] + b10[1]; + g[6] = c0x[0] * (g[4] + 2 * b10[0]); + g[7] = c0x[1] * (g[5] + 2 * b10[1]); + g[8] = 1; + g[9] = 1; + g[10] = c0y[0]; + g[11] = c0y[1]; + g[12] = c0y[0] * c0y[0] + b10[0]; + g[13] = c0y[1] * c0y[1] + b10[1]; + g[14] = c0y[0] * (g[12] + 2 * b10[0]); + g[15] = c0y[1] * (g[13] + 2 * b10[1]); + //g[16] = w[0]; + //g[17] = w[1]; + g[18] = c0z[0] * g[16]; + g[19] = c0z[1] * g[17]; + g[20] = c0z[0] * g[18] + b10[0] * g[16]; + g[21] = c0z[1] * g[19] + b10[1] * g[17]; + g[22] = c0z[0] * g[20] + 2 * b10[0] * g[18]; + g[23] = c0z[1] * g[21] + 2 * b10[1] * g[19]; +} + +static inline void _g0_2d4d_1000(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +{ + double *c0x = bc->c00x; + double *c0y = bc->c00y; + double *c0z = bc->c00z; + g[0] = 1; + g[1] = c0x[0]; + g[2] = 1; + g[3] = c0y[0]; + //g[4] = w[0]; + g[5] = c0z[0] * g[4]; +} + +static inline void _g0_2d4d_1001(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +{ + double *c0x = bc->c00x; + double *c0y = bc->c00y; + double *c0z = bc->c00z; + double *cpx = bc->c0px; + double *cpy = bc->c0py; + double *cpz = bc->c0pz; + double *b00 = bc->b00; + g[0] = 1; + g[1] = 1; + g[2] = c0x[0]; + g[3] = c0x[1]; + g[4] = cpx[0]; + g[5] = cpx[1]; + g[6] = cpx[0] * c0x[0] + b00[0]; + g[7] = cpx[1] * c0x[1] + b00[1]; + g[8] = 1; + g[9] = 1; + g[10] = c0y[0]; + g[11] = c0y[1]; + g[12] = cpy[0]; + g[13] = cpy[1]; + g[14] = cpy[0] * c0y[0] + b00[0]; + g[15] = cpy[1] * c0y[1] + b00[1]; + //g[16] = w[0]; + //g[17] = w[1]; + g[18] = c0z[0] * g[16]; + g[19] = c0z[1] * g[17]; + g[20] = cpz[0] * g[16]; + g[21] = cpz[1] * g[17]; + g[22] = cpz[0] * g[18] + b00[0] * g[16]; + g[23] = cpz[1] * g[19] + b00[1] * g[17]; +} + +static inline void _g0_2d4d_1002(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +{ + double *c0x = bc->c00x; + double *c0y = bc->c00y; + double *c0z = bc->c00z; + double *cpx = bc->c0px; + double *cpy = bc->c0py; + double *cpz = bc->c0pz; + double *b00 = bc->b00; + double *b01 = bc->b01; + g[0] = 1; + g[1] = 1; + g[2] = c0x[0]; + g[3] = c0x[1]; + g[4] = cpx[0]; + g[5] = cpx[1]; + g[6] = cpx[0] * c0x[0] + b00[0]; + g[7] = cpx[1] * c0x[1] + b00[1]; + g[8] = cpx[0] * cpx[0] + b01[0]; + g[9] = cpx[1] * cpx[1] + b01[1]; + g[10] = cpx[0] * (g[6] + b00[0]) + b01[0] * c0x[0]; + g[11] = cpx[1] * (g[7] + b00[1]) + b01[1] * c0x[1]; + g[12] = 1; + g[13] = 1; + g[14] = c0y[0]; + g[15] = c0y[1]; + g[16] = cpy[0]; + g[17] = cpy[1]; + g[18] = cpy[0] * c0y[0] + b00[0]; + g[19] = cpy[1] * c0y[1] + b00[1]; + g[20] = cpy[0] * cpy[0] + b01[0]; + g[21] = cpy[1] * cpy[1] + b01[1]; + g[22] = cpy[0] * (g[18] + b00[0]) + b01[0] * c0y[0]; + g[23] = cpy[1] * (g[19] + b00[1]) + b01[1] * c0y[1]; + //g[24] = w[0]; + //g[25] = w[1]; + g[26] = c0z[0] * g[24]; + g[27] = c0z[1] * g[25]; + g[28] = cpz[0] * g[24]; + g[29] = cpz[1] * g[25]; + g[30] = cpz[0] * g[26] + b00[0] * g[24]; + g[31] = cpz[1] * g[27] + b00[1] * g[25]; + g[32] = cpz[0] * g[28] + b01[0] * g[24]; + g[33] = cpz[1] * g[29] + b01[1] * g[25]; + g[34] = cpz[0] * g[30] + b01[0] * g[26] + b00[0] * g[28]; + g[35] = cpz[1] * g[31] + b01[1] * g[27] + b00[1] * g[29]; +} + +static inline void _g0_2d4d_1010(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +{ + double *c0x = bc->c00x; + double *c0y = bc->c00y; + double *c0z = bc->c00z; + double *cpx = bc->c0px; + double *cpy = bc->c0py; + double *cpz = bc->c0pz; + double *b00 = bc->b00; + g[0] = 1; + g[1] = 1; + g[2] = c0x[0]; + g[3] = c0x[1]; + g[4] = cpx[0]; + g[5] = cpx[1]; + g[6] = cpx[0] * c0x[0] + b00[0]; + g[7] = cpx[1] * c0x[1] + b00[1]; + g[8] = 1; + g[9] = 1; + g[10] = c0y[0]; + g[11] = c0y[1]; + g[12] = cpy[0]; + g[13] = cpy[1]; + g[14] = cpy[0] * c0y[0] + b00[0]; + g[15] = cpy[1] * c0y[1] + b00[1]; + //g[16] = w[0]; + //g[17] = w[1]; + g[18] = c0z[0] * g[16]; + g[19] = c0z[1] * g[17]; + g[20] = cpz[0] * g[16]; + g[21] = cpz[1] * g[17]; + g[22] = cpz[0] * g[18] + b00[0] * g[16]; + g[23] = cpz[1] * g[19] + b00[1] * g[17]; +} + +static inline void _g0_2d4d_1011(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +{ + double *c0x = bc->c00x; + double *c0y = bc->c00y; + double *c0z = bc->c00z; + double *cpx = bc->c0px; + double *cpy = bc->c0py; + double *cpz = bc->c0pz; + double *b00 = bc->b00; + double *b01 = bc->b01; + double xkxl = envs->rkrl[0]; + double ykyl = envs->rkrl[1]; + double zkzl = envs->rkrl[2]; + g[0] = 1; + g[1] = 1; + g[2] = c0x[0]; + g[3] = c0x[1]; + g[8] = cpx[0]; + g[9] = cpx[1]; + g[10] = cpx[0] * c0x[0] + b00[0]; + g[11] = cpx[1] * c0x[1] + b00[1]; + g[12] = cpx[0] * (xkxl + cpx[0]) + b01[0]; + g[13] = cpx[1] * (xkxl + cpx[1]) + b01[1]; + g[14] = g[10] * (xkxl + cpx[0]) + cpx[0] * b00[0] + b01[0] * c0x[0]; + g[15] = g[11] * (xkxl + cpx[1]) + cpx[1] * b00[1] + b01[1] * c0x[1]; + g[4] = xkxl + cpx[0]; + g[5] = xkxl + cpx[1]; + g[6] = c0x[0] * (xkxl + cpx[0]) + b00[0]; + g[7] = c0x[1] * (xkxl + cpx[1]) + b00[1]; + g[24] = 1; + g[25] = 1; + g[26] = c0y[0]; + g[27] = c0y[1]; + g[32] = cpy[0]; + g[33] = cpy[1]; + g[34] = cpy[0] * c0y[0] + b00[0]; + g[35] = cpy[1] * c0y[1] + b00[1]; + g[36] = cpy[0] * (ykyl + cpy[0]) + b01[0]; + g[37] = cpy[1] * (ykyl + cpy[1]) + b01[1]; + g[38] = g[34] * (ykyl + cpy[0]) + cpy[0] * b00[0] + b01[0] * c0y[0]; + g[39] = g[35] * (ykyl + cpy[1]) + cpy[1] * b00[1] + b01[1] * c0y[1]; + g[28] = ykyl + cpy[0]; + g[29] = ykyl + cpy[1]; + g[30] = c0y[0] * (ykyl + cpy[0]) + b00[0]; + g[31] = c0y[1] * (ykyl + cpy[1]) + b00[1]; + //g[48] = w[0]; + //g[49] = w[1]; + g[50] = c0z[0] * g[48]; + g[51] = c0z[1] * g[49]; + g[56] = cpz[0] * g[48]; + g[57] = cpz[1] * g[49]; + g[58] = cpz[0] * g[50] + b00[0] * g[48]; + g[59] = cpz[1] * g[51] + b00[1] * g[49]; + g[60] = g[56] * (zkzl + cpz[0]) + b01[0] * g[48]; + g[61] = g[57] * (zkzl + cpz[1]) + b01[1] * g[49]; + g[62] = g[58] * (zkzl + cpz[0]) + b01[0] * g[50] + b00[0] * g[56]; + g[63] = g[59] * (zkzl + cpz[1]) + b01[1] * g[51] + b00[1] * g[57]; + g[52] = g[48] * (zkzl + cpz[0]); + g[53] = g[49] * (zkzl + cpz[1]); + g[54] = g[50] * (zkzl + cpz[0]) + b00[0] * g[48]; + g[55] = g[51] * (zkzl + cpz[1]) + b00[1] * g[49]; +} + +static inline void _g0_2d4d_1020(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +{ + double *c0x = bc->c00x; + double *c0y = bc->c00y; + double *c0z = bc->c00z; + double *cpx = bc->c0px; + double *cpy = bc->c0py; + double *cpz = bc->c0pz; + double *b00 = bc->b00; + double *b01 = bc->b01; + g[0] = 1; + g[1] = 1; + g[2] = c0x[0]; + g[3] = c0x[1]; + g[4] = cpx[0]; + g[5] = cpx[1]; + g[6] = cpx[0] * c0x[0] + b00[0]; + g[7] = cpx[1] * c0x[1] + b00[1]; + g[8] = cpx[0] * cpx[0] + b01[0]; + g[9] = cpx[1] * cpx[1] + b01[1]; + g[10] = cpx[0] * (g[6] + b00[0]) + b01[0] * c0x[0]; + g[11] = cpx[1] * (g[7] + b00[1]) + b01[1] * c0x[1]; + g[12] = 1; + g[13] = 1; + g[14] = c0y[0]; + g[15] = c0y[1]; + g[16] = cpy[0]; + g[17] = cpy[1]; + g[18] = cpy[0] * c0y[0] + b00[0]; + g[19] = cpy[1] * c0y[1] + b00[1]; + g[20] = cpy[0] * cpy[0] + b01[0]; + g[21] = cpy[1] * cpy[1] + b01[1]; + g[22] = cpy[0] * (g[18] + b00[0]) + b01[0] * c0y[0]; + g[23] = cpy[1] * (g[19] + b00[1]) + b01[1] * c0y[1]; + //g[24] = w[0]; + //g[25] = w[1]; + g[26] = c0z[0] * g[24]; + g[27] = c0z[1] * g[25]; + g[28] = cpz[0] * g[24]; + g[29] = cpz[1] * g[25]; + g[30] = cpz[0] * g[26] + b00[0] * g[24]; + g[31] = cpz[1] * g[27] + b00[1] * g[25]; + g[32] = cpz[0] * g[28] + b01[0] * g[24]; + g[33] = cpz[1] * g[29] + b01[1] * g[25]; + g[34] = cpz[0] * g[30] + b01[0] * g[26] + b00[0] * g[28]; + g[35] = cpz[1] * g[31] + b01[1] * g[27] + b00[1] * g[29]; +} + +static inline void _g0_2d4d_1100(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +{ + double *c0x = bc->c00x; + double *c0y = bc->c00y; + double *c0z = bc->c00z; + double *b10 = bc->b10; + double xixj = envs->rirj[0]; + double yiyj = envs->rirj[1]; + double zizj = envs->rirj[2]; + g[0] = 1; + g[1] = 1; + g[4] = c0x[0]; + g[5] = c0x[1]; + g[6] = c0x[0] * (xixj + c0x[0]) + b10[0]; + g[7] = c0x[1] * (xixj + c0x[1]) + b10[1]; + g[2] = xixj + c0x[0]; + g[3] = xixj + c0x[1]; + g[12] = 1; + g[13] = 1; + g[16] = c0y[0]; + g[17] = c0y[1]; + g[18] = c0y[0] * (yiyj + c0y[0]) + b10[0]; + g[19] = c0y[1] * (yiyj + c0y[1]) + b10[1]; + g[14] = yiyj + c0y[0]; + g[15] = yiyj + c0y[1]; + //g[24] = w[0]; + //g[25] = w[1]; + g[28] = c0z[0] * g[24]; + g[29] = c0z[1] * g[25]; + g[30] = g[28] * (zizj + c0z[0]) + b10[0] * g[24]; + g[31] = g[29] * (zizj + c0z[1]) + b10[1] * g[25]; + g[26] = g[24] * (zizj + c0z[0]); + g[27] = g[25] * (zizj + c0z[1]); +} + +static inline void _g0_2d4d_1101(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +{ + double *c0x = bc->c00x; + double *c0y = bc->c00y; + double *c0z = bc->c00z; + double *cpx = bc->c0px; + double *cpy = bc->c0py; + double *cpz = bc->c0pz; + double *b00 = bc->b00; + double *b10 = bc->b10; + double xixj = envs->rirj[0]; + double yiyj = envs->rirj[1]; + double zizj = envs->rirj[2]; + g[0] = 1; + g[1] = 1; + g[8] = c0x[0]; + g[9] = c0x[1]; + g[4] = cpx[0]; + g[5] = cpx[1]; + g[12] = cpx[0] * c0x[0] + b00[0]; + g[13] = cpx[1] * c0x[1] + b00[1]; + g[10] = c0x[0] * (xixj + c0x[0]) + b10[0]; + g[11] = c0x[1] * (xixj + c0x[1]) + b10[1]; + g[2] = xixj + c0x[0]; + g[3] = xixj + c0x[1]; + g[14] = g[12] * (xixj + c0x[0]) + c0x[0] * b00[0] + b10[0] * cpx[0]; + g[15] = g[13] * (xixj + c0x[1]) + c0x[1] * b00[1] + b10[1] * cpx[1]; + g[6] = cpx[0] * (xixj + c0x[0]) + b00[0]; + g[7] = cpx[1] * (xixj + c0x[1]) + b00[1]; + g[24] = 1; + g[25] = 1; + g[32] = c0y[0]; + g[33] = c0y[1]; + g[28] = cpy[0]; + g[29] = cpy[1]; + g[36] = cpy[0] * c0y[0] + b00[0]; + g[37] = cpy[1] * c0y[1] + b00[1]; + g[34] = c0y[0] * (yiyj + c0y[0]) + b10[0]; + g[35] = c0y[1] * (yiyj + c0y[1]) + b10[1]; + g[26] = yiyj + c0y[0]; + g[27] = yiyj + c0y[1]; + g[38] = g[36] * (yiyj + c0y[0]) + c0y[0] * b00[0] + b10[0] * cpy[0]; + g[39] = g[37] * (yiyj + c0y[1]) + c0y[1] * b00[1] + b10[1] * cpy[1]; + g[30] = cpy[0] * (yiyj + c0y[0]) + b00[0]; + g[31] = cpy[1] * (yiyj + c0y[1]) + b00[1]; + //g[48] = w[0]; + //g[49] = w[1]; + g[56] = c0z[0] * g[48]; + g[57] = c0z[1] * g[49]; + g[52] = cpz[0] * g[48]; + g[53] = cpz[1] * g[49]; + g[60] = cpz[0] * g[56] + b00[0] * g[48]; + g[61] = cpz[1] * g[57] + b00[1] * g[49]; + g[58] = g[56] * (zizj + c0z[0]) + b10[0] * g[48]; + g[59] = g[57] * (zizj + c0z[1]) + b10[1] * g[49]; + g[50] = g[48] * (zizj + c0z[0]); + g[51] = g[49] * (zizj + c0z[1]); + g[62] = g[60] * (zizj + c0z[0]) + b10[0] * g[52] + b00[0] * g[56]; + g[63] = g[61] * (zizj + c0z[1]) + b10[1] * g[53] + b00[1] * g[57]; + g[54] = zizj * g[52] + cpz[0] * g[56] + b00[0] * g[48]; + g[55] = zizj * g[53] + cpz[1] * g[57] + b00[1] * g[49]; +} + +static inline void _g0_2d4d_1110(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +{ + double *c0x = bc->c00x; + double *c0y = bc->c00y; + double *c0z = bc->c00z; + double *cpx = bc->c0px; + double *cpy = bc->c0py; + double *cpz = bc->c0pz; + double *b00 = bc->b00; + double *b10 = bc->b10; + double xixj = envs->rirj[0]; + double yiyj = envs->rirj[1]; + double zizj = envs->rirj[2]; + g[0] = 1; + g[1] = 1; + g[8] = c0x[0]; + g[9] = c0x[1]; + g[4] = cpx[0]; + g[5] = cpx[1]; + g[12] = cpx[0] * c0x[0] + b00[0]; + g[13] = cpx[1] * c0x[1] + b00[1]; + g[10] = c0x[0] * (xixj + c0x[0]) + b10[0]; + g[11] = c0x[1] * (xixj + c0x[1]) + b10[1]; + g[2] = xixj + c0x[0]; + g[3] = xixj + c0x[1]; + g[14] = g[12] * (xixj + c0x[0]) + c0x[0] * b00[0] + b10[0] * cpx[0]; + g[15] = g[13] * (xixj + c0x[1]) + c0x[1] * b00[1] + b10[1] * cpx[1]; + g[6] = cpx[0] * (xixj + c0x[0]) + b00[0]; + g[7] = cpx[1] * (xixj + c0x[1]) + b00[1]; + g[24] = 1; + g[25] = 1; + g[32] = c0y[0]; + g[33] = c0y[1]; + g[28] = cpy[0]; + g[29] = cpy[1]; + g[36] = cpy[0] * c0y[0] + b00[0]; + g[37] = cpy[1] * c0y[1] + b00[1]; + g[34] = c0y[0] * (yiyj + c0y[0]) + b10[0]; + g[35] = c0y[1] * (yiyj + c0y[1]) + b10[1]; + g[26] = yiyj + c0y[0]; + g[27] = yiyj + c0y[1]; + g[38] = g[36] * (yiyj + c0y[0]) + c0y[0] * b00[0] + b10[0] * cpy[0]; + g[39] = g[37] * (yiyj + c0y[1]) + c0y[1] * b00[1] + b10[1] * cpy[1]; + g[30] = cpy[0] * (yiyj + c0y[0]) + b00[0]; + g[31] = cpy[1] * (yiyj + c0y[1]) + b00[1]; + //g[48] = w[0]; + //g[49] = w[1]; + g[56] = c0z[0] * g[48]; + g[57] = c0z[1] * g[49]; + g[52] = cpz[0] * g[48]; + g[53] = cpz[1] * g[49]; + g[60] = cpz[0] * g[56] + b00[0] * g[48]; + g[61] = cpz[1] * g[57] + b00[1] * g[49]; + g[58] = g[56] * (zizj + c0z[0]) + b10[0] * g[48]; + g[59] = g[57] * (zizj + c0z[1]) + b10[1] * g[49]; + g[50] = g[48] * (zizj + c0z[0]); + g[51] = g[49] * (zizj + c0z[1]); + g[62] = g[60] * (zizj + c0z[0]) + b10[0] * g[52] + b00[0] * g[56]; + g[63] = g[61] * (zizj + c0z[1]) + b10[1] * g[53] + b00[1] * g[57]; + g[54] = zizj * g[52] + cpz[0] * g[56] + b00[0] * g[48]; + g[55] = zizj * g[53] + cpz[1] * g[57] + b00[1] * g[49]; +} + +static inline void _g0_2d4d_1200(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +{ + double *c0x = bc->c00x; + double *c0y = bc->c00y; + double *c0z = bc->c00z; + double *b10 = bc->b10; + double xixj = envs->rirj[0]; + double yiyj = envs->rirj[1]; + double zizj = envs->rirj[2]; + g[0] = 1; + g[1] = 1; + g[4] = c0x[0]; + g[5] = c0x[1]; + g[8] = c0x[0] * c0x[0] + b10[0]; + g[9] = c0x[1] * c0x[1] + b10[1]; + g[10] = g[8] * (xixj + c0x[0]) + c0x[0] * 2 * b10[0]; + g[11] = g[9] * (xixj + c0x[1]) + c0x[1] * 2 * b10[1]; + g[6] = c0x[0] * (xixj + c0x[0]) + b10[0]; + g[7] = c0x[1] * (xixj + c0x[1]) + b10[1]; + g[2] = xixj + c0x[0]; + g[3] = xixj + c0x[1]; + g[16] = 1; + g[17] = 1; + g[20] = c0y[0]; + g[21] = c0y[1]; + g[24] = c0y[0] * c0y[0] + b10[0]; + g[25] = c0y[1] * c0y[1] + b10[1]; + g[26] = g[24] * (yiyj + c0y[0]) + c0y[0] * 2 * b10[0]; + g[27] = g[25] * (yiyj + c0y[1]) + c0y[1] * 2 * b10[1]; + g[22] = c0y[0] * (yiyj + c0y[0]) + b10[0]; + g[23] = c0y[1] * (yiyj + c0y[1]) + b10[1]; + g[18] = yiyj + c0y[0]; + g[19] = yiyj + c0y[1]; + //g[32] = w[0]; + //g[33] = w[1]; + g[36] = c0z[0] * g[32]; + g[37] = c0z[1] * g[33]; + g[40] = c0z[0] * g[36] + b10[0] * g[32]; + g[41] = c0z[1] * g[37] + b10[1] * g[33]; + g[42] = g[40] * (zizj + c0z[0]) + 2 * b10[0] * g[36]; + g[43] = g[41] * (zizj + c0z[1]) + 2 * b10[1] * g[37]; + g[38] = g[36] * (zizj + c0z[0]) + b10[0] * g[32]; + g[39] = g[37] * (zizj + c0z[1]) + b10[1] * g[33]; + g[34] = g[32] * (zizj + c0z[0]); + g[35] = g[33] * (zizj + c0z[1]); +} + +static inline void _g0_2d4d_2000(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +{ + double *c0x = bc->c00x; + double *c0y = bc->c00y; + double *c0z = bc->c00z; + double *b10 = bc->b10; + g[0] = 1; + g[1] = 1; + g[2] = c0x[0]; + g[3] = c0x[1]; + g[4] = c0x[0] * c0x[0] + b10[0]; + g[5] = c0x[1] * c0x[1] + b10[1]; + g[6] = 1; + g[7] = 1; + g[8] = c0y[0]; + g[9] = c0y[1]; + g[10] = c0y[0] * c0y[0] + b10[0]; + g[11] = c0y[1] * c0y[1] + b10[1]; + //g[12] = w[0]; + //g[13] = w[1]; + g[14] = c0z[0] * g[12]; + g[15] = c0z[1] * g[13]; + g[16] = c0z[0] * g[14] + b10[0] * g[12]; + g[17] = c0z[1] * g[15] + b10[1] * g[13]; +} + +static inline void _g0_2d4d_2001(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +{ + double *c0x = bc->c00x; + double *c0y = bc->c00y; + double *c0z = bc->c00z; + double *cpx = bc->c0px; + double *cpy = bc->c0py; + double *cpz = bc->c0pz; + double *b00 = bc->b00; + double *b10 = bc->b10; + g[0] = 1; + g[1] = 1; + g[2] = c0x[0]; + g[3] = c0x[1]; + g[4] = c0x[0] * c0x[0] + b10[0]; + g[5] = c0x[1] * c0x[1] + b10[1]; + g[6] = cpx[0]; + g[7] = cpx[1]; + g[8] = cpx[0] * c0x[0] + b00[0]; + g[9] = cpx[1] * c0x[1] + b00[1]; + g[10] = c0x[0] * (g[8] + b00[0]) + b10[0] * cpx[0]; + g[11] = c0x[1] * (g[9] + b00[1]) + b10[1] * cpx[1]; + g[12] = 1; + g[13] = 1; + g[14] = c0y[0]; + g[15] = c0y[1]; + g[16] = c0y[0] * c0y[0] + b10[0]; + g[17] = c0y[1] * c0y[1] + b10[1]; + g[18] = cpy[0]; + g[19] = cpy[1]; + g[20] = cpy[0] * c0y[0] + b00[0]; + g[21] = cpy[1] * c0y[1] + b00[1]; + g[22] = c0y[0] * (g[20] + b00[0]) + b10[0] * cpy[0]; + g[23] = c0y[1] * (g[21] + b00[1]) + b10[1] * cpy[1]; + //g[24] = w[0]; + //g[25] = w[1]; + g[26] = c0z[0] * g[24]; + g[27] = c0z[1] * g[25]; + g[28] = c0z[0] * g[26] + b10[0] * g[24]; + g[29] = c0z[1] * g[27] + b10[1] * g[25]; + g[30] = cpz[0] * g[24]; + g[31] = cpz[1] * g[25]; + g[32] = cpz[0] * g[26] + b00[0] * g[24]; + g[33] = cpz[1] * g[27] + b00[1] * g[25]; + g[34] = c0z[0] * g[32] + b10[0] * g[30] + b00[0] * g[26]; + g[35] = c0z[1] * g[33] + b10[1] * g[31] + b00[1] * g[27]; +} + +static inline void _g0_2d4d_2010(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +{ + double *c0x = bc->c00x; + double *c0y = bc->c00y; + double *c0z = bc->c00z; + double *cpx = bc->c0px; + double *cpy = bc->c0py; + double *cpz = bc->c0pz; + double *b00 = bc->b00; + double *b10 = bc->b10; + g[0] = 1; + g[1] = 1; + g[2] = c0x[0]; + g[3] = c0x[1]; + g[4] = c0x[0] * c0x[0] + b10[0]; + g[5] = c0x[1] * c0x[1] + b10[1]; + g[6] = cpx[0]; + g[7] = cpx[1]; + g[8] = cpx[0] * c0x[0] + b00[0]; + g[9] = cpx[1] * c0x[1] + b00[1]; + g[10] = c0x[0] * (g[8] + b00[0]) + b10[0] * cpx[0]; + g[11] = c0x[1] * (g[9] + b00[1]) + b10[1] * cpx[1]; + g[12] = 1; + g[13] = 1; + g[14] = c0y[0]; + g[15] = c0y[1]; + g[16] = c0y[0] * c0y[0] + b10[0]; + g[17] = c0y[1] * c0y[1] + b10[1]; + g[18] = cpy[0]; + g[19] = cpy[1]; + g[20] = cpy[0] * c0y[0] + b00[0]; + g[21] = cpy[1] * c0y[1] + b00[1]; + g[22] = c0y[0] * (g[20] + b00[0]) + b10[0] * cpy[0]; + g[23] = c0y[1] * (g[21] + b00[1]) + b10[1] * cpy[1]; + //g[24] = w[0]; + //g[25] = w[1]; + g[26] = c0z[0] * g[24]; + g[27] = c0z[1] * g[25]; + g[28] = c0z[0] * g[26] + b10[0] * g[24]; + g[29] = c0z[1] * g[27] + b10[1] * g[25]; + g[30] = cpz[0] * g[24]; + g[31] = cpz[1] * g[25]; + g[32] = cpz[0] * g[26] + b00[0] * g[24]; + g[33] = cpz[1] * g[27] + b00[1] * g[25]; + g[34] = c0z[0] * g[32] + b10[0] * g[30] + b00[0] * g[26]; + g[35] = c0z[1] * g[33] + b10[1] * g[31] + b00[1] * g[27]; +} + +static inline void _g0_2d4d_2100(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +{ + double *c0x = bc->c00x; + double *c0y = bc->c00y; + double *c0z = bc->c00z; + double *b10 = bc->b10; + double xixj = envs->rirj[0]; + double yiyj = envs->rirj[1]; + double zizj = envs->rirj[2]; + g[0] = 1; + g[1] = 1; + g[2] = c0x[0]; + g[3] = c0x[1]; + g[4] = c0x[0] * c0x[0] + b10[0]; + g[5] = c0x[1] * c0x[1] + b10[1]; + g[12] = g[4] * (xixj + c0x[0]) + c0x[0] * 2 * b10[0]; + g[13] = g[5] * (xixj + c0x[1]) + c0x[1] * 2 * b10[1]; + g[10] = c0x[0] * (xixj + c0x[0]) + b10[0]; + g[11] = c0x[1] * (xixj + c0x[1]) + b10[1]; + g[8] = xixj + c0x[0]; + g[9] = xixj + c0x[1]; + g[16] = 1; + g[17] = 1; + g[18] = c0y[0]; + g[19] = c0y[1]; + g[20] = c0y[0] * c0y[0] + b10[0]; + g[21] = c0y[1] * c0y[1] + b10[1]; + g[28] = g[20] * (yiyj + c0y[0]) + c0y[0] * 2 * b10[0]; + g[29] = g[21] * (yiyj + c0y[1]) + c0y[1] * 2 * b10[1]; + g[26] = c0y[0] * (yiyj + c0y[0]) + b10[0]; + g[27] = c0y[1] * (yiyj + c0y[1]) + b10[1]; + g[24] = yiyj + c0y[0]; + g[25] = yiyj + c0y[1]; + //g[32] = w[0]; + //g[33] = w[1]; + g[34] = c0z[0] * g[32]; + g[35] = c0z[1] * g[33]; + g[36] = c0z[0] * g[34] + b10[0] * g[32]; + g[37] = c0z[1] * g[35] + b10[1] * g[33]; + g[44] = g[36] * (zizj + c0z[0]) + 2 * b10[0] * g[34]; + g[45] = g[37] * (zizj + c0z[1]) + 2 * b10[1] * g[35]; + g[42] = g[34] * (zizj + c0z[0]) + b10[0] * g[32]; + g[43] = g[35] * (zizj + c0z[1]) + b10[1] * g[33]; + g[40] = g[32] * (zizj + c0z[0]); + g[41] = g[33] * (zizj + c0z[1]); +} + +static inline void _g0_2d4d_3000(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +{ + double *c0x = bc->c00x; + double *c0y = bc->c00y; + double *c0z = bc->c00z; + double *b10 = bc->b10; + g[0] = 1; + g[1] = 1; + g[2] = c0x[0]; + g[3] = c0x[1]; + g[4] = c0x[0] * c0x[0] + b10[0]; + g[5] = c0x[1] * c0x[1] + b10[1]; + g[6] = c0x[0] * (g[4] + 2 * b10[0]); + g[7] = c0x[1] * (g[5] + 2 * b10[1]); + g[8] = 1; + g[9] = 1; + g[10] = c0y[0]; + g[11] = c0y[1]; + g[12] = c0y[0] * c0y[0] + b10[0]; + g[13] = c0y[1] * c0y[1] + b10[1]; + g[14] = c0y[0] * (g[12] + 2 * b10[0]); + g[15] = c0y[1] * (g[13] + 2 * b10[1]); + //g[16] = w[0]; + //g[17] = w[1]; + g[18] = c0z[0] * g[16]; + g[19] = c0z[1] * g[17]; + g[20] = c0z[0] * g[18] + b10[0] * g[16]; + g[21] = c0z[1] * g[19] + b10[1] * g[17]; + g[22] = c0z[0] * g[20] + 2 * b10[0] * g[18]; + g[23] = c0z[1] * g[21] + 2 * b10[1] * g[19]; +} + +void CINTg0_2e_2d4d_unrolled(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +{ + int type_ijkl = ((envs->li_ceil << 6) | (envs->lj_ceil << 4) | + (envs->lk_ceil << 2) | (envs->ll_ceil)); + switch (type_ijkl) { + case 0b00000000: _g0_2d4d_0000(g, bc, envs); return; + case 0b00000001: _g0_2d4d_0001(g, bc, envs); return; + case 0b00000010: _g0_2d4d_0002(g, bc, envs); return; + case 0b00000011: _g0_2d4d_0003(g, bc, envs); return; + case 0b00000100: _g0_2d4d_0010(g, bc, envs); return; + case 0b00000101: _g0_2d4d_0011(g, bc, envs); return; + case 0b00000110: _g0_2d4d_0012(g, bc, envs); return; + case 0b00001000: _g0_2d4d_0020(g, bc, envs); return; + case 0b00001001: _g0_2d4d_0021(g, bc, envs); return; + case 0b00001100: _g0_2d4d_0030(g, bc, envs); return; + case 0b00010000: _g0_2d4d_0100(g, bc, envs); return; + case 0b00010001: _g0_2d4d_0101(g, bc, envs); return; + case 0b00010010: _g0_2d4d_0102(g, bc, envs); return; + case 0b00010100: _g0_2d4d_0110(g, bc, envs); return; + case 0b00010101: _g0_2d4d_0111(g, bc, envs); return; + case 0b00011000: _g0_2d4d_0120(g, bc, envs); return; + case 0b00100000: _g0_2d4d_0200(g, bc, envs); return; + case 0b00100001: _g0_2d4d_0201(g, bc, envs); return; + case 0b00100100: _g0_2d4d_0210(g, bc, envs); return; + case 0b00110000: _g0_2d4d_0300(g, bc, envs); return; + case 0b01000000: _g0_2d4d_1000(g, bc, envs); return; + case 0b01000001: _g0_2d4d_1001(g, bc, envs); return; + case 0b01000010: _g0_2d4d_1002(g, bc, envs); return; + case 0b01000100: _g0_2d4d_1010(g, bc, envs); return; + case 0b01000101: _g0_2d4d_1011(g, bc, envs); return; + case 0b01001000: _g0_2d4d_1020(g, bc, envs); return; + case 0b01010000: _g0_2d4d_1100(g, bc, envs); return; + case 0b01010001: _g0_2d4d_1101(g, bc, envs); return; + case 0b01010100: _g0_2d4d_1110(g, bc, envs); return; + case 0b01100000: _g0_2d4d_1200(g, bc, envs); return; + case 0b10000000: _g0_2d4d_2000(g, bc, envs); return; + case 0b10000001: _g0_2d4d_2001(g, bc, envs); return; + case 0b10000100: _g0_2d4d_2010(g, bc, envs); return; + case 0b10010000: _g0_2d4d_2100(g, bc, envs); return; + case 0b11000000: _g0_2d4d_3000(g, bc, envs); return; + } + fprintf(stderr, "Dimension error for CINTg0_2e_lj2d4d: iklj = %d %d %d %d", + (int)envs->li_ceil, (int)envs->lk_ceil, + (int)envs->ll_ceil, (int)envs->lj_ceil); +} + +static inline void _srg0_2d4d_0000(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +{ + g[0] = 1; + g[1] = 1; + g[2] = 1; + g[3] = 1; + //g[4] = w[0]; + //g[5] = w[0]; +} + +static inline void _srg0_2d4d_0001(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +{ + double *cpx = bc->c0px; + double *cpy = bc->c0py; + double *cpz = bc->c0pz; + g[0] = 1; + g[1] = 1; + g[2] = cpx[0]; + g[3] = cpx[1]; + g[4] = 1; + g[5] = 1; + g[6] = cpy[0]; + g[7] = cpy[1]; + //g[8] = w[0]; + //g[9] = w[0]; + g[10] = cpz[0] * g[8]; + g[11] = cpz[1] * g[9]; +} + +static inline void _srg0_2d4d_0002(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +{ + double *cpx = bc->c0px; + double *cpy = bc->c0py; + double *cpz = bc->c0pz; + double *b01 = bc->b01; + g[0] = 1; + g[1] = 1; + g[2] = 1; + g[3] = 1; + g[4] = cpx[0]; + g[5] = cpx[1]; + g[6] = cpx[2]; + g[7] = cpx[3]; + g[8] = cpx[0] * cpx[0] + b01[0]; + g[9] = cpx[1] * cpx[1] + b01[1]; + g[10] = cpx[2] * cpx[2] + b01[2]; + g[11] = cpx[3] * cpx[3] + b01[3]; + g[12] = 1; + g[13] = 1; + g[14] = 1; + g[15] = 1; + g[16] = cpy[0]; + g[17] = cpy[1]; + g[18] = cpy[2]; + g[19] = cpy[3]; + g[20] = cpy[0] * cpy[0] + b01[0]; + g[21] = cpy[1] * cpy[1] + b01[1]; + g[22] = cpy[2] * cpy[2] + b01[2]; + g[23] = cpy[3] * cpy[3] + b01[3]; + //g[24] = w[0]; + //g[25] = w[0]; + //g[26] = w[1]; + //g[27] = w[1]; + g[28] = cpz[0] * g[24]; + g[29] = cpz[1] * g[25]; + g[30] = cpz[2] * g[26]; + g[31] = cpz[3] * g[27]; + g[32] = cpz[0] * g[28] + b01[0] * g[24]; + g[33] = cpz[1] * g[29] + b01[1] * g[25]; + g[34] = cpz[2] * g[30] + b01[2] * g[26]; + g[35] = cpz[3] * g[31] + b01[3] * g[27]; +} + +static inline void _srg0_2d4d_0003(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +{ + double *cpx = bc->c0px; + double *cpy = bc->c0py; + double *cpz = bc->c0pz; + double *b01 = bc->b01; + g[0] = 1; + g[1] = 1; + g[2] = 1; + g[3] = 1; + g[4] = cpx[0]; + g[5] = cpx[1]; + g[6] = cpx[2]; + g[7] = cpx[3]; + g[8] = cpx[0] * cpx[0] + b01[0]; + g[9] = cpx[1] * cpx[1] + b01[1]; + g[10] = cpx[2] * cpx[2] + b01[2]; + g[11] = cpx[3] * cpx[3] + b01[3]; + g[12] = cpx[0] * (g[8] + 2 * b01[0]); + g[13] = cpx[1] * (g[9] + 2 * b01[1]); + g[14] = cpx[2] * (g[10] + 2 * b01[2]); + g[15] = cpx[3] * (g[11] + 2 * b01[3]); + g[16] = 1; + g[17] = 1; + g[18] = 1; + g[19] = 1; + g[20] = cpy[0]; + g[21] = cpy[1]; + g[22] = cpy[2]; + g[23] = cpy[3]; + g[24] = cpy[0] * cpy[0] + b01[0]; + g[25] = cpy[1] * cpy[1] + b01[1]; + g[26] = cpy[2] * cpy[2] + b01[2]; + g[27] = cpy[3] * cpy[3] + b01[3]; + g[28] = cpy[0] * (g[24] + 2 * b01[0]); + g[29] = cpy[1] * (g[25] + 2 * b01[1]); + g[30] = cpy[2] * (g[26] + 2 * b01[2]); + g[31] = cpy[3] * (g[27] + 2 * b01[3]); + //g[32] = w[0]; + //g[33] = w[0]; + //g[34] = w[1]; + //g[35] = w[1]; + g[36] = cpz[0] * g[32]; + g[37] = cpz[1] * g[33]; + g[38] = cpz[2] * g[34]; + g[39] = cpz[3] * g[35]; + g[40] = cpz[0] * g[36] + b01[0] * g[32]; + g[41] = cpz[1] * g[37] + b01[1] * g[33]; + g[42] = cpz[2] * g[38] + b01[2] * g[34]; + g[43] = cpz[3] * g[39] + b01[3] * g[35]; + g[44] = cpz[0] * g[40] + 2 * b01[0] * g[36]; + g[45] = cpz[1] * g[41] + 2 * b01[1] * g[37]; + g[46] = cpz[2] * g[42] + 2 * b01[2] * g[38]; + g[47] = cpz[3] * g[43] + 2 * b01[3] * g[39]; +} + +static inline void _srg0_2d4d_0010(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +{ + double *cpx = bc->c0px; + double *cpy = bc->c0py; + double *cpz = bc->c0pz; + g[0] = 1; + g[1] = 1; + g[2] = cpx[0]; + g[3] = cpx[1]; + g[4] = 1; + g[5] = 1; + g[6] = cpy[0]; + g[7] = cpy[1]; + //g[8] = w[0]; + //g[9] = w[0]; + g[10] = cpz[0] * g[8]; + g[11] = cpz[1] * g[9]; +} + +static inline void _srg0_2d4d_0011(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +{ + double *cpx = bc->c0px; + double *cpy = bc->c0py; + double *cpz = bc->c0pz; + double *b01 = bc->b01; + double xkxl = envs->rkrl[0]; + double ykyl = envs->rkrl[1]; + double zkzl = envs->rkrl[2]; + g[0] = 1; + g[1] = 1; + g[2] = 1; + g[3] = 1; + g[8] = cpx[0]; + g[9] = cpx[1]; + g[10] = cpx[2]; + g[11] = cpx[3]; + g[12] = cpx[0] * (xkxl + cpx[0]) + b01[0]; + g[13] = cpx[1] * (xkxl + cpx[1]) + b01[1]; + g[14] = cpx[2] * (xkxl + cpx[2]) + b01[2]; + g[15] = cpx[3] * (xkxl + cpx[3]) + b01[3]; + g[4] = xkxl + cpx[0]; + g[5] = xkxl + cpx[1]; + g[6] = xkxl + cpx[2]; + g[7] = xkxl + cpx[3]; + g[24] = 1; + g[25] = 1; + g[26] = 1; + g[27] = 1; + g[32] = cpy[0]; + g[33] = cpy[1]; + g[34] = cpy[2]; + g[35] = cpy[3]; + g[36] = cpy[0] * (ykyl + cpy[0]) + b01[0]; + g[37] = cpy[1] * (ykyl + cpy[1]) + b01[1]; + g[38] = cpy[2] * (ykyl + cpy[2]) + b01[2]; + g[39] = cpy[3] * (ykyl + cpy[3]) + b01[3]; + g[28] = ykyl + cpy[0]; + g[29] = ykyl + cpy[1]; + g[30] = ykyl + cpy[2]; + g[31] = ykyl + cpy[3]; + //g[48] = w[0]; + //g[49] = w[0]; + //g[50] = w[1]; + //g[51] = w[1]; + g[56] = cpz[0] * g[48]; + g[57] = cpz[1] * g[49]; + g[58] = cpz[2] * g[50]; + g[59] = cpz[3] * g[51]; + g[60] = g[56] * (zkzl + cpz[0]) + b01[0] * g[48]; + g[61] = g[57] * (zkzl + cpz[1]) + b01[1] * g[49]; + g[62] = g[58] * (zkzl + cpz[2]) + b01[2] * g[50]; + g[63] = g[59] * (zkzl + cpz[3]) + b01[3] * g[51]; + g[52] = g[48] * (zkzl + cpz[0]); + g[53] = g[49] * (zkzl + cpz[1]); + g[54] = g[50] * (zkzl + cpz[2]); + g[55] = g[51] * (zkzl + cpz[3]); +} + +static inline void _srg0_2d4d_0012(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +{ + double *cpx = bc->c0px; + double *cpy = bc->c0py; + double *cpz = bc->c0pz; + double *b01 = bc->b01; + double xkxl = envs->rkrl[0]; + double ykyl = envs->rkrl[1]; + double zkzl = envs->rkrl[2]; + g[0] = 1; + g[1] = 1; + g[2] = 1; + g[3] = 1; + g[8] = cpx[0]; + g[9] = cpx[1]; + g[10] = cpx[2]; + g[11] = cpx[3]; + g[16] = cpx[0] * cpx[0] + b01[0]; + g[17] = cpx[1] * cpx[1] + b01[1]; + g[18] = cpx[2] * cpx[2] + b01[2]; + g[19] = cpx[3] * cpx[3] + b01[3]; + g[20] = g[16] * (xkxl + cpx[0]) + cpx[0] * 2 * b01[0]; + g[21] = g[17] * (xkxl + cpx[1]) + cpx[1] * 2 * b01[1]; + g[22] = g[18] * (xkxl + cpx[2]) + cpx[2] * 2 * b01[2]; + g[23] = g[19] * (xkxl + cpx[3]) + cpx[3] * 2 * b01[3]; + g[12] = cpx[0] * (xkxl + cpx[0]) + b01[0]; + g[13] = cpx[1] * (xkxl + cpx[1]) + b01[1]; + g[14] = cpx[2] * (xkxl + cpx[2]) + b01[2]; + g[15] = cpx[3] * (xkxl + cpx[3]) + b01[3]; + g[4] = xkxl + cpx[0]; + g[5] = xkxl + cpx[1]; + g[6] = xkxl + cpx[2]; + g[7] = xkxl + cpx[3]; + g[32] = 1; + g[33] = 1; + g[34] = 1; + g[35] = 1; + g[40] = cpy[0]; + g[41] = cpy[1]; + g[42] = cpy[2]; + g[43] = cpy[3]; + g[48] = cpy[0] * cpy[0] + b01[0]; + g[49] = cpy[1] * cpy[1] + b01[1]; + g[50] = cpy[2] * cpy[2] + b01[2]; + g[51] = cpy[3] * cpy[3] + b01[3]; + g[52] = g[48] * (ykyl + cpy[0]) + cpy[0] * 2 * b01[0]; + g[53] = g[49] * (ykyl + cpy[1]) + cpy[1] * 2 * b01[1]; + g[54] = g[50] * (ykyl + cpy[2]) + cpy[2] * 2 * b01[2]; + g[55] = g[51] * (ykyl + cpy[3]) + cpy[3] * 2 * b01[3]; + g[44] = cpy[0] * (ykyl + cpy[0]) + b01[0]; + g[45] = cpy[1] * (ykyl + cpy[1]) + b01[1]; + g[46] = cpy[2] * (ykyl + cpy[2]) + b01[2]; + g[47] = cpy[3] * (ykyl + cpy[3]) + b01[3]; + g[36] = ykyl + cpy[0]; + g[37] = ykyl + cpy[1]; + g[38] = ykyl + cpy[2]; + g[39] = ykyl + cpy[3]; + //g[64] = w[0]; + //g[65] = w[0]; + //g[66] = w[1]; + //g[67] = w[1]; + g[72] = cpz[0] * g[64]; + g[73] = cpz[1] * g[65]; + g[74] = cpz[2] * g[66]; + g[75] = cpz[3] * g[67]; + g[80] = cpz[0] * g[72] + b01[0] * g[64]; + g[81] = cpz[1] * g[73] + b01[1] * g[65]; + g[82] = cpz[2] * g[74] + b01[2] * g[66]; + g[83] = cpz[3] * g[75] + b01[3] * g[67]; + g[84] = g[80] * (zkzl + cpz[0]) + 2 * b01[0] * g[72]; + g[85] = g[81] * (zkzl + cpz[1]) + 2 * b01[1] * g[73]; + g[86] = g[82] * (zkzl + cpz[2]) + 2 * b01[2] * g[74]; + g[87] = g[83] * (zkzl + cpz[3]) + 2 * b01[3] * g[75]; + g[76] = g[72] * (zkzl + cpz[0]) + b01[0] * g[64]; + g[77] = g[73] * (zkzl + cpz[1]) + b01[1] * g[65]; + g[78] = g[74] * (zkzl + cpz[2]) + b01[2] * g[66]; + g[79] = g[75] * (zkzl + cpz[3]) + b01[3] * g[67]; + g[68] = g[64] * (zkzl + cpz[0]); + g[69] = g[65] * (zkzl + cpz[1]); + g[70] = g[66] * (zkzl + cpz[2]); + g[71] = g[67] * (zkzl + cpz[3]); +} + +static inline void _srg0_2d4d_0020(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +{ + double *cpx = bc->c0px; + double *cpy = bc->c0py; + double *cpz = bc->c0pz; + double *b01 = bc->b01; + g[0] = 1; + g[1] = 1; + g[2] = 1; + g[3] = 1; + g[4] = cpx[0]; + g[5] = cpx[1]; + g[6] = cpx[2]; + g[7] = cpx[3]; + g[8] = cpx[0] * cpx[0] + b01[0]; + g[9] = cpx[1] * cpx[1] + b01[1]; + g[10] = cpx[2] * cpx[2] + b01[2]; + g[11] = cpx[3] * cpx[3] + b01[3]; + g[12] = 1; + g[13] = 1; + g[14] = 1; + g[15] = 1; + g[16] = cpy[0]; + g[17] = cpy[1]; + g[18] = cpy[2]; + g[19] = cpy[3]; + g[20] = cpy[0] * cpy[0] + b01[0]; + g[21] = cpy[1] * cpy[1] + b01[1]; + g[22] = cpy[2] * cpy[2] + b01[2]; + g[23] = cpy[3] * cpy[3] + b01[3]; + //g[24] = w[0]; + //g[25] = w[0]; + //g[26] = w[1]; + //g[27] = w[1]; + g[28] = cpz[0] * g[24]; + g[29] = cpz[1] * g[25]; + g[30] = cpz[2] * g[26]; + g[31] = cpz[3] * g[27]; + g[32] = cpz[0] * g[28] + b01[0] * g[24]; + g[33] = cpz[1] * g[29] + b01[1] * g[25]; + g[34] = cpz[2] * g[30] + b01[2] * g[26]; + g[35] = cpz[3] * g[31] + b01[3] * g[27]; +} + +static inline void _srg0_2d4d_0021(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +{ + double *cpx = bc->c0px; + double *cpy = bc->c0py; + double *cpz = bc->c0pz; + double *b01 = bc->b01; + double xkxl = envs->rkrl[0]; + double ykyl = envs->rkrl[1]; + double zkzl = envs->rkrl[2]; + g[0] = 1; + g[1] = 1; + g[2] = 1; + g[3] = 1; + g[4] = cpx[0]; + g[5] = cpx[1]; + g[6] = cpx[2]; + g[7] = cpx[3]; + g[8] = cpx[0] * cpx[0] + b01[0]; + g[9] = cpx[1] * cpx[1] + b01[1]; + g[10] = cpx[2] * cpx[2] + b01[2]; + g[11] = cpx[3] * cpx[3] + b01[3]; + g[16] = xkxl + cpx[0]; + g[17] = xkxl + cpx[1]; + g[18] = xkxl + cpx[2]; + g[19] = xkxl + cpx[3]; + g[20] = cpx[0] * (xkxl + cpx[0]) + b01[0]; + g[21] = cpx[1] * (xkxl + cpx[1]) + b01[1]; + g[22] = cpx[2] * (xkxl + cpx[2]) + b01[2]; + g[23] = cpx[3] * (xkxl + cpx[3]) + b01[3]; + g[24] = g[8] * (xkxl + cpx[0]) + cpx[0] * 2 * b01[0]; + g[25] = g[9] * (xkxl + cpx[1]) + cpx[1] * 2 * b01[1]; + g[26] = g[10] * (xkxl + cpx[2]) + cpx[2] * 2 * b01[2]; + g[27] = g[11] * (xkxl + cpx[3]) + cpx[3] * 2 * b01[3]; + g[32] = 1; + g[33] = 1; + g[34] = 1; + g[35] = 1; + g[36] = cpy[0]; + g[37] = cpy[1]; + g[38] = cpy[2]; + g[39] = cpy[3]; + g[40] = cpy[0] * cpy[0] + b01[0]; + g[41] = cpy[1] * cpy[1] + b01[1]; + g[42] = cpy[2] * cpy[2] + b01[2]; + g[43] = cpy[3] * cpy[3] + b01[3]; + g[48] = ykyl + cpy[0]; + g[49] = ykyl + cpy[1]; + g[50] = ykyl + cpy[2]; + g[51] = ykyl + cpy[3]; + g[52] = cpy[0] * (ykyl + cpy[0]) + b01[0]; + g[53] = cpy[1] * (ykyl + cpy[1]) + b01[1]; + g[54] = cpy[2] * (ykyl + cpy[2]) + b01[2]; + g[55] = cpy[3] * (ykyl + cpy[3]) + b01[3]; + g[56] = g[40] * (ykyl + cpy[0]) + cpy[0] * 2 * b01[0]; + g[57] = g[41] * (ykyl + cpy[1]) + cpy[1] * 2 * b01[1]; + g[58] = g[42] * (ykyl + cpy[2]) + cpy[2] * 2 * b01[2]; + g[59] = g[43] * (ykyl + cpy[3]) + cpy[3] * 2 * b01[3]; + //g[64] = w[0]; + //g[65] = w[0]; + //g[66] = w[1]; + //g[67] = w[1]; + g[68] = cpz[0] * g[64]; + g[69] = cpz[1] * g[65]; + g[70] = cpz[2] * g[66]; + g[71] = cpz[3] * g[67]; + g[72] = cpz[0] * g[68] + b01[0] * g[64]; + g[73] = cpz[1] * g[69] + b01[1] * g[65]; + g[74] = cpz[2] * g[70] + b01[2] * g[66]; + g[75] = cpz[3] * g[71] + b01[3] * g[67]; + g[80] = g[64] * (zkzl + cpz[0]); + g[81] = g[65] * (zkzl + cpz[1]); + g[82] = g[66] * (zkzl + cpz[2]); + g[83] = g[67] * (zkzl + cpz[3]); + g[84] = g[68] * (zkzl + cpz[0]) + b01[0] * g[64]; + g[85] = g[69] * (zkzl + cpz[1]) + b01[1] * g[65]; + g[86] = g[70] * (zkzl + cpz[2]) + b01[2] * g[66]; + g[87] = g[71] * (zkzl + cpz[3]) + b01[3] * g[67]; + g[88] = g[72] * (zkzl + cpz[0]) + 2 * b01[0] * g[68]; + g[89] = g[73] * (zkzl + cpz[1]) + 2 * b01[1] * g[69]; + g[90] = g[74] * (zkzl + cpz[2]) + 2 * b01[2] * g[70]; + g[91] = g[75] * (zkzl + cpz[3]) + 2 * b01[3] * g[71]; +} + +static inline void _srg0_2d4d_0030(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +{ + double *cpx = bc->c0px; + double *cpy = bc->c0py; + double *cpz = bc->c0pz; + double *b01 = bc->b01; + g[0] = 1; + g[1] = 1; + g[2] = 1; + g[3] = 1; + g[4] = cpx[0]; + g[5] = cpx[1]; + g[6] = cpx[2]; + g[7] = cpx[3]; + g[8] = cpx[0] * cpx[0] + b01[0]; + g[9] = cpx[1] * cpx[1] + b01[1]; + g[10] = cpx[2] * cpx[2] + b01[2]; + g[11] = cpx[3] * cpx[3] + b01[3]; + g[12] = cpx[0] * (g[8] + 2 * b01[0]); + g[13] = cpx[1] * (g[9] + 2 * b01[1]); + g[14] = cpx[2] * (g[10] + 2 * b01[2]); + g[15] = cpx[3] * (g[11] + 2 * b01[3]); + g[16] = 1; + g[17] = 1; + g[18] = 1; + g[19] = 1; + g[20] = cpy[0]; + g[21] = cpy[1]; + g[22] = cpy[2]; + g[23] = cpy[3]; + g[24] = cpy[0] * cpy[0] + b01[0]; + g[25] = cpy[1] * cpy[1] + b01[1]; + g[26] = cpy[2] * cpy[2] + b01[2]; + g[27] = cpy[3] * cpy[3] + b01[3]; + g[28] = cpy[0] * (g[24] + 2 * b01[0]); + g[29] = cpy[1] * (g[25] + 2 * b01[1]); + g[30] = cpy[2] * (g[26] + 2 * b01[2]); + g[31] = cpy[3] * (g[27] + 2 * b01[3]); + //g[32] = w[0]; + //g[33] = w[0]; + //g[34] = w[1]; + //g[35] = w[1]; + g[36] = cpz[0] * g[32]; + g[37] = cpz[1] * g[33]; + g[38] = cpz[2] * g[34]; + g[39] = cpz[3] * g[35]; + g[40] = cpz[0] * g[36] + b01[0] * g[32]; + g[41] = cpz[1] * g[37] + b01[1] * g[33]; + g[42] = cpz[2] * g[38] + b01[2] * g[34]; + g[43] = cpz[3] * g[39] + b01[3] * g[35]; + g[44] = cpz[0] * g[40] + 2 * b01[0] * g[36]; + g[45] = cpz[1] * g[41] + 2 * b01[1] * g[37]; + g[46] = cpz[2] * g[42] + 2 * b01[2] * g[38]; + g[47] = cpz[3] * g[43] + 2 * b01[3] * g[39]; +} + +static inline void _srg0_2d4d_0100(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +{ + double *c0x = bc->c00x; + double *c0y = bc->c00y; + double *c0z = bc->c00z; + g[0] = 1; + g[1] = 1; + g[2] = c0x[0]; + g[3] = c0x[1]; + g[4] = 1; + g[5] = 1; + g[6] = c0y[0]; + g[7] = c0y[1]; + //g[8] = w[0]; + //g[9] = w[0]; + g[10] = c0z[0] * g[8]; + g[11] = c0z[1] * g[9]; +} + +static inline void _srg0_2d4d_0101(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +{ + double *c0x = bc->c00x; + double *c0y = bc->c00y; + double *c0z = bc->c00z; + double *cpx = bc->c0px; + double *cpy = bc->c0py; + double *cpz = bc->c0pz; + double *b00 = bc->b00; + g[0] = 1; + g[1] = 1; + g[2] = 1; + g[3] = 1; + g[4] = cpx[0]; + g[5] = cpx[1]; + g[6] = cpx[2]; + g[7] = cpx[3]; + g[8] = c0x[0]; + g[9] = c0x[1]; + g[10] = c0x[2]; + g[11] = c0x[3]; + g[12] = cpx[0] * c0x[0] + b00[0]; + g[13] = cpx[1] * c0x[1] + b00[1]; + g[14] = cpx[2] * c0x[2] + b00[2]; + g[15] = cpx[3] * c0x[3] + b00[3]; + g[16] = 1; + g[17] = 1; + g[18] = 1; + g[19] = 1; + g[20] = cpy[0]; + g[21] = cpy[1]; + g[22] = cpy[2]; + g[23] = cpy[3]; + g[24] = c0y[0]; + g[25] = c0y[1]; + g[26] = c0y[2]; + g[27] = c0y[3]; + g[28] = cpy[0] * c0y[0] + b00[0]; + g[29] = cpy[1] * c0y[1] + b00[1]; + g[30] = cpy[2] * c0y[2] + b00[2]; + g[31] = cpy[3] * c0y[3] + b00[3]; + //g[32] = w[0]; + //g[33] = w[0]; + //g[34] = w[1]; + //g[35] = w[1]; + g[36] = cpz[0] * g[32]; + g[37] = cpz[1] * g[33]; + g[38] = cpz[2] * g[34]; + g[39] = cpz[3] * g[35]; + g[40] = c0z[0] * g[32]; + g[41] = c0z[1] * g[33]; + g[42] = c0z[2] * g[34]; + g[43] = c0z[3] * g[35]; + g[44] = cpz[0] * g[40] + b00[0] * g[32]; + g[45] = cpz[1] * g[41] + b00[1] * g[33]; + g[46] = cpz[2] * g[42] + b00[2] * g[34]; + g[47] = cpz[3] * g[43] + b00[3] * g[35]; +} + +static inline void _srg0_2d4d_0102(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +{ + double *c0x = bc->c00x; + double *c0y = bc->c00y; + double *c0z = bc->c00z; + double *cpx = bc->c0px; + double *cpy = bc->c0py; + double *cpz = bc->c0pz; + double *b00 = bc->b00; + double *b01 = bc->b01; + g[0] = 1; + g[1] = 1; + g[2] = 1; + g[3] = 1; + g[4] = cpx[0]; + g[5] = cpx[1]; + g[6] = cpx[2]; + g[7] = cpx[3]; + g[12] = c0x[0]; + g[13] = c0x[1]; + g[14] = c0x[2]; + g[15] = c0x[3]; + g[8] = cpx[0] * cpx[0] + b01[0]; + g[9] = cpx[1] * cpx[1] + b01[1]; + g[10] = cpx[2] * cpx[2] + b01[2]; + g[11] = cpx[3] * cpx[3] + b01[3]; + g[16] = cpx[0] * c0x[0] + b00[0]; + g[17] = cpx[1] * c0x[1] + b00[1]; + g[18] = cpx[2] * c0x[2] + b00[2]; + g[19] = cpx[3] * c0x[3] + b00[3]; + g[20] = cpx[0] * (g[16] + b00[0]) + b01[0] * c0x[0]; + g[21] = cpx[1] * (g[17] + b00[1]) + b01[1] * c0x[1]; + g[22] = cpx[2] * (g[18] + b00[2]) + b01[2] * c0x[2]; + g[23] = cpx[3] * (g[19] + b00[3]) + b01[3] * c0x[3]; + g[24] = 1; + g[25] = 1; + g[26] = 1; + g[27] = 1; + g[28] = cpy[0]; + g[29] = cpy[1]; + g[30] = cpy[2]; + g[31] = cpy[3]; + g[36] = c0y[0]; + g[37] = c0y[1]; + g[38] = c0y[2]; + g[39] = c0y[3]; + g[32] = cpy[0] * cpy[0] + b01[0]; + g[33] = cpy[1] * cpy[1] + b01[1]; + g[34] = cpy[2] * cpy[2] + b01[2]; + g[35] = cpy[3] * cpy[3] + b01[3]; + g[40] = cpy[0] * c0y[0] + b00[0]; + g[41] = cpy[1] * c0y[1] + b00[1]; + g[42] = cpy[2] * c0y[2] + b00[2]; + g[43] = cpy[3] * c0y[3] + b00[3]; + g[44] = cpy[0] * (g[40] + b00[0]) + b01[0] * c0y[0]; + g[45] = cpy[1] * (g[41] + b00[1]) + b01[1] * c0y[1]; + g[46] = cpy[2] * (g[42] + b00[2]) + b01[2] * c0y[2]; + g[47] = cpy[3] * (g[43] + b00[3]) + b01[3] * c0y[3]; + //g[48] = w[0]; + //g[49] = w[0]; + //g[50] = w[1]; + //g[51] = w[1]; + g[52] = cpz[0] * g[48]; + g[53] = cpz[1] * g[49]; + g[54] = cpz[2] * g[50]; + g[55] = cpz[3] * g[51]; + g[60] = c0z[0] * g[48]; + g[61] = c0z[1] * g[49]; + g[62] = c0z[2] * g[50]; + g[63] = c0z[3] * g[51]; + g[56] = cpz[0] * g[52] + b01[0] * g[48]; + g[57] = cpz[1] * g[53] + b01[1] * g[49]; + g[58] = cpz[2] * g[54] + b01[2] * g[50]; + g[59] = cpz[3] * g[55] + b01[3] * g[51]; + g[64] = cpz[0] * g[60] + b00[0] * g[48]; + g[65] = cpz[1] * g[61] + b00[1] * g[49]; + g[66] = cpz[2] * g[62] + b00[2] * g[50]; + g[67] = cpz[3] * g[63] + b00[3] * g[51]; + g[68] = cpz[0] * g[64] + b01[0] * g[60] + b00[0] * g[52]; + g[69] = cpz[1] * g[65] + b01[1] * g[61] + b00[1] * g[53]; + g[70] = cpz[2] * g[66] + b01[2] * g[62] + b00[2] * g[54]; + g[71] = cpz[3] * g[67] + b01[3] * g[63] + b00[3] * g[55]; +} + +static inline void _srg0_2d4d_0110(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +{ + double *c0x = bc->c00x; + double *c0y = bc->c00y; + double *c0z = bc->c00z; + double *cpx = bc->c0px; + double *cpy = bc->c0py; + double *cpz = bc->c0pz; + double *b00 = bc->b00; + g[0] = 1; + g[1] = 1; + g[2] = 1; + g[3] = 1; + g[4] = cpx[0]; + g[5] = cpx[1]; + g[6] = cpx[2]; + g[7] = cpx[3]; + g[8] = c0x[0]; + g[9] = c0x[1]; + g[10] = c0x[2]; + g[11] = c0x[3]; + g[12] = cpx[0] * c0x[0] + b00[0]; + g[13] = cpx[1] * c0x[1] + b00[1]; + g[14] = cpx[2] * c0x[2] + b00[2]; + g[15] = cpx[3] * c0x[3] + b00[3]; + g[16] = 1; + g[17] = 1; + g[18] = 1; + g[19] = 1; + g[20] = cpy[0]; + g[21] = cpy[1]; + g[22] = cpy[2]; + g[23] = cpy[3]; + g[24] = c0y[0]; + g[25] = c0y[1]; + g[26] = c0y[2]; + g[27] = c0y[3]; + g[28] = cpy[0] * c0y[0] + b00[0]; + g[29] = cpy[1] * c0y[1] + b00[1]; + g[30] = cpy[2] * c0y[2] + b00[2]; + g[31] = cpy[3] * c0y[3] + b00[3]; + //g[32] = w[0]; + //g[33] = w[0]; + //g[34] = w[1]; + //g[35] = w[1]; + g[36] = cpz[0] * g[32]; + g[37] = cpz[1] * g[33]; + g[38] = cpz[2] * g[34]; + g[39] = cpz[3] * g[35]; + g[40] = c0z[0] * g[32]; + g[41] = c0z[1] * g[33]; + g[42] = c0z[2] * g[34]; + g[43] = c0z[3] * g[35]; + g[44] = cpz[0] * g[40] + b00[0] * g[32]; + g[45] = cpz[1] * g[41] + b00[1] * g[33]; + g[46] = cpz[2] * g[42] + b00[2] * g[34]; + g[47] = cpz[3] * g[43] + b00[3] * g[35]; +} + +static inline void _srg0_2d4d_0111(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +{ + double *c0x = bc->c00x; + double *c0y = bc->c00y; + double *c0z = bc->c00z; + double *cpx = bc->c0px; + double *cpy = bc->c0py; + double *cpz = bc->c0pz; + double *b00 = bc->b00; + double *b01 = bc->b01; + double xkxl = envs->rkrl[0]; + double ykyl = envs->rkrl[1]; + double zkzl = envs->rkrl[2]; + g[0] = 1; + g[1] = 1; + g[2] = 1; + g[3] = 1; + g[24] = c0x[0]; + g[25] = c0x[1]; + g[26] = c0x[2]; + g[27] = c0x[3]; + g[8] = cpx[0]; + g[9] = cpx[1]; + g[10] = cpx[2]; + g[11] = cpx[3]; + g[32] = cpx[0] * c0x[0] + b00[0]; + g[33] = cpx[1] * c0x[1] + b00[1]; + g[34] = cpx[2] * c0x[2] + b00[2]; + g[35] = cpx[3] * c0x[3] + b00[3]; + g[12] = cpx[0] * (xkxl + cpx[0]) + b01[0]; + g[13] = cpx[1] * (xkxl + cpx[1]) + b01[1]; + g[14] = cpx[2] * (xkxl + cpx[2]) + b01[2]; + g[15] = cpx[3] * (xkxl + cpx[3]) + b01[3]; + g[36] = g[32] * (xkxl + cpx[0]) + cpx[0] * b00[0] + b01[0] * c0x[0]; + g[37] = g[33] * (xkxl + cpx[1]) + cpx[1] * b00[1] + b01[1] * c0x[1]; + g[38] = g[34] * (xkxl + cpx[2]) + cpx[2] * b00[2] + b01[2] * c0x[2]; + g[39] = g[35] * (xkxl + cpx[3]) + cpx[3] * b00[3] + b01[3] * c0x[3]; + g[4] = xkxl + cpx[0]; + g[5] = xkxl + cpx[1]; + g[6] = xkxl + cpx[2]; + g[7] = xkxl + cpx[3]; + g[28] = c0x[0] * (xkxl + cpx[0]) + b00[0]; + g[29] = c0x[1] * (xkxl + cpx[1]) + b00[1]; + g[30] = c0x[2] * (xkxl + cpx[2]) + b00[2]; + g[31] = c0x[3] * (xkxl + cpx[3]) + b00[3]; + g[48] = 1; + g[49] = 1; + g[50] = 1; + g[51] = 1; + g[72] = c0y[0]; + g[73] = c0y[1]; + g[74] = c0y[2]; + g[75] = c0y[3]; + g[56] = cpy[0]; + g[57] = cpy[1]; + g[58] = cpy[2]; + g[59] = cpy[3]; + g[80] = cpy[0] * c0y[0] + b00[0]; + g[81] = cpy[1] * c0y[1] + b00[1]; + g[82] = cpy[2] * c0y[2] + b00[2]; + g[83] = cpy[3] * c0y[3] + b00[3]; + g[60] = cpy[0] * (ykyl + cpy[0]) + b01[0]; + g[61] = cpy[1] * (ykyl + cpy[1]) + b01[1]; + g[62] = cpy[2] * (ykyl + cpy[2]) + b01[2]; + g[63] = cpy[3] * (ykyl + cpy[3]) + b01[3]; + g[84] = g[80] * (ykyl + cpy[0]) + cpy[0] * b00[0] + b01[0] * c0y[0]; + g[85] = g[81] * (ykyl + cpy[1]) + cpy[1] * b00[1] + b01[1] * c0y[1]; + g[86] = g[82] * (ykyl + cpy[2]) + cpy[2] * b00[2] + b01[2] * c0y[2]; + g[87] = g[83] * (ykyl + cpy[3]) + cpy[3] * b00[3] + b01[3] * c0y[3]; + g[52] = ykyl + cpy[0]; + g[53] = ykyl + cpy[1]; + g[54] = ykyl + cpy[2]; + g[55] = ykyl + cpy[3]; + g[76] = c0y[0] * (ykyl + cpy[0]) + b00[0]; + g[77] = c0y[1] * (ykyl + cpy[1]) + b00[1]; + g[78] = c0y[2] * (ykyl + cpy[2]) + b00[2]; + g[79] = c0y[3] * (ykyl + cpy[3]) + b00[3]; + //g[96] = w[0]; + //g[97] = w[0]; + //g[98] = w[1]; + //g[99] = w[1]; + g[120] = c0z[0] * g[96]; + g[121] = c0z[1] * g[97]; + g[122] = c0z[2] * g[98]; + g[123] = c0z[3] * g[99]; + g[104] = cpz[0] * g[96]; + g[105] = cpz[1] * g[97]; + g[106] = cpz[2] * g[98]; + g[107] = cpz[3] * g[99]; + g[128] = cpz[0] * g[120] + b00[0] * g[96]; + g[129] = cpz[1] * g[121] + b00[1] * g[97]; + g[130] = cpz[2] * g[122] + b00[2] * g[98]; + g[131] = cpz[3] * g[123] + b00[3] * g[99]; + g[108] = g[104] * (zkzl + cpz[0]) + b01[0] * g[96]; + g[109] = g[105] * (zkzl + cpz[1]) + b01[1] * g[97]; + g[110] = g[106] * (zkzl + cpz[2]) + b01[2] * g[98]; + g[111] = g[107] * (zkzl + cpz[3]) + b01[3] * g[99]; + g[132] = g[128] * (zkzl + cpz[0]) + b01[0] * g[120] + b00[0] * g[104]; + g[133] = g[129] * (zkzl + cpz[1]) + b01[1] * g[121] + b00[1] * g[105]; + g[134] = g[130] * (zkzl + cpz[2]) + b01[2] * g[122] + b00[2] * g[106]; + g[135] = g[131] * (zkzl + cpz[3]) + b01[3] * g[123] + b00[3] * g[107]; + g[100] = g[96] * (zkzl + cpz[0]); + g[101] = g[97] * (zkzl + cpz[1]); + g[102] = g[98] * (zkzl + cpz[2]); + g[103] = g[99] * (zkzl + cpz[3]); + g[124] = g[120] * (zkzl + cpz[0]) + b00[0] * g[96]; + g[125] = g[121] * (zkzl + cpz[1]) + b00[1] * g[97]; + g[126] = g[122] * (zkzl + cpz[2]) + b00[2] * g[98]; + g[127] = g[123] * (zkzl + cpz[3]) + b00[3] * g[99]; +} + +static inline void _srg0_2d4d_0120(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +{ + double *c0x = bc->c00x; + double *c0y = bc->c00y; + double *c0z = bc->c00z; + double *cpx = bc->c0px; + double *cpy = bc->c0py; + double *cpz = bc->c0pz; + double *b00 = bc->b00; + double *b01 = bc->b01; + g[0] = 1; + g[1] = 1; + g[2] = 1; + g[3] = 1; + g[4] = cpx[0]; + g[5] = cpx[1]; + g[6] = cpx[2]; + g[7] = cpx[3]; + g[12] = c0x[0]; + g[13] = c0x[1]; + g[14] = c0x[2]; + g[15] = c0x[3]; + g[8] = cpx[0] * cpx[0] + b01[0]; + g[9] = cpx[1] * cpx[1] + b01[1]; + g[10] = cpx[2] * cpx[2] + b01[2]; + g[11] = cpx[3] * cpx[3] + b01[3]; + g[16] = cpx[0] * c0x[0] + b00[0]; + g[17] = cpx[1] * c0x[1] + b00[1]; + g[18] = cpx[2] * c0x[2] + b00[2]; + g[19] = cpx[3] * c0x[3] + b00[3]; + g[20] = cpx[0] * (g[16] + b00[0]) + b01[0] * c0x[0]; + g[21] = cpx[1] * (g[17] + b00[1]) + b01[1] * c0x[1]; + g[22] = cpx[2] * (g[18] + b00[2]) + b01[2] * c0x[2]; + g[23] = cpx[3] * (g[19] + b00[3]) + b01[3] * c0x[3]; + g[24] = 1; + g[25] = 1; + g[26] = 1; + g[27] = 1; + g[28] = cpy[0]; + g[29] = cpy[1]; + g[30] = cpy[2]; + g[31] = cpy[3]; + g[36] = c0y[0]; + g[37] = c0y[1]; + g[38] = c0y[2]; + g[39] = c0y[3]; + g[32] = cpy[0] * cpy[0] + b01[0]; + g[33] = cpy[1] * cpy[1] + b01[1]; + g[34] = cpy[2] * cpy[2] + b01[2]; + g[35] = cpy[3] * cpy[3] + b01[3]; + g[40] = cpy[0] * c0y[0] + b00[0]; + g[41] = cpy[1] * c0y[1] + b00[1]; + g[42] = cpy[2] * c0y[2] + b00[2]; + g[43] = cpy[3] * c0y[3] + b00[3]; + g[44] = cpy[0] * (g[40] + b00[0]) + b01[0] * c0y[0]; + g[45] = cpy[1] * (g[41] + b00[1]) + b01[1] * c0y[1]; + g[46] = cpy[2] * (g[42] + b00[2]) + b01[2] * c0y[2]; + g[47] = cpy[3] * (g[43] + b00[3]) + b01[3] * c0y[3]; + //g[48] = w[0]; + //g[49] = w[0]; + //g[50] = w[1]; + //g[51] = w[1]; + g[52] = cpz[0] * g[48]; + g[53] = cpz[1] * g[49]; + g[54] = cpz[2] * g[50]; + g[55] = cpz[3] * g[51]; + g[60] = c0z[0] * g[48]; + g[61] = c0z[1] * g[49]; + g[62] = c0z[2] * g[50]; + g[63] = c0z[3] * g[51]; + g[56] = cpz[0] * g[52] + b01[0] * g[48]; + g[57] = cpz[1] * g[53] + b01[1] * g[49]; + g[58] = cpz[2] * g[54] + b01[2] * g[50]; + g[59] = cpz[3] * g[55] + b01[3] * g[51]; + g[64] = cpz[0] * g[60] + b00[0] * g[48]; + g[65] = cpz[1] * g[61] + b00[1] * g[49]; + g[66] = cpz[2] * g[62] + b00[2] * g[50]; + g[67] = cpz[3] * g[63] + b00[3] * g[51]; + g[68] = cpz[0] * g[64] + b01[0] * g[60] + b00[0] * g[52]; + g[69] = cpz[1] * g[65] + b01[1] * g[61] + b00[1] * g[53]; + g[70] = cpz[2] * g[66] + b01[2] * g[62] + b00[2] * g[54]; + g[71] = cpz[3] * g[67] + b01[3] * g[63] + b00[3] * g[55]; +} + +static inline void _srg0_2d4d_0200(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +{ + double *c0x = bc->c00x; + double *c0y = bc->c00y; + double *c0z = bc->c00z; + double *b10 = bc->b10; + g[0] = 1; + g[1] = 1; + g[2] = 1; + g[3] = 1; + g[4] = c0x[0]; + g[5] = c0x[1]; + g[6] = c0x[2]; + g[7] = c0x[3]; + g[8] = c0x[0] * c0x[0] + b10[0]; + g[9] = c0x[1] * c0x[1] + b10[1]; + g[10] = c0x[2] * c0x[2] + b10[2]; + g[11] = c0x[3] * c0x[3] + b10[3]; + g[12] = 1; + g[13] = 1; + g[14] = 1; + g[15] = 1; + g[16] = c0y[0]; + g[17] = c0y[1]; + g[18] = c0y[2]; + g[19] = c0y[3]; + g[20] = c0y[0] * c0y[0] + b10[0]; + g[21] = c0y[1] * c0y[1] + b10[1]; + g[22] = c0y[2] * c0y[2] + b10[2]; + g[23] = c0y[3] * c0y[3] + b10[3]; + //g[24] = w[0]; + //g[25] = w[0]; + //g[26] = w[1]; + //g[27] = w[1]; + g[28] = c0z[0] * g[24]; + g[29] = c0z[1] * g[25]; + g[30] = c0z[2] * g[26]; + g[31] = c0z[3] * g[27]; + g[32] = c0z[0] * g[28] + b10[0] * g[24]; + g[33] = c0z[1] * g[29] + b10[1] * g[25]; + g[34] = c0z[2] * g[30] + b10[2] * g[26]; + g[35] = c0z[3] * g[31] + b10[3] * g[27]; +} + +static inline void _srg0_2d4d_0201(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +{ + double *c0x = bc->c00x; + double *c0y = bc->c00y; + double *c0z = bc->c00z; + double *cpx = bc->c0px; + double *cpy = bc->c0py; + double *cpz = bc->c0pz; + double *b00 = bc->b00; + double *b10 = bc->b10; + g[0] = 1; + g[1] = 1; + g[2] = 1; + g[3] = 1; + g[8] = c0x[0]; + g[9] = c0x[1]; + g[10] = c0x[2]; + g[11] = c0x[3]; + g[16] = c0x[0] * c0x[0] + b10[0]; + g[17] = c0x[1] * c0x[1] + b10[1]; + g[18] = c0x[2] * c0x[2] + b10[2]; + g[19] = c0x[3] * c0x[3] + b10[3]; + g[4] = cpx[0]; + g[5] = cpx[1]; + g[6] = cpx[2]; + g[7] = cpx[3]; + g[12] = cpx[0] * c0x[0] + b00[0]; + g[13] = cpx[1] * c0x[1] + b00[1]; + g[14] = cpx[2] * c0x[2] + b00[2]; + g[15] = cpx[3] * c0x[3] + b00[3]; + g[20] = c0x[0] * (g[12] + b00[0]) + b10[0] * cpx[0]; + g[21] = c0x[1] * (g[13] + b00[1]) + b10[1] * cpx[1]; + g[22] = c0x[2] * (g[14] + b00[2]) + b10[2] * cpx[2]; + g[23] = c0x[3] * (g[15] + b00[3]) + b10[3] * cpx[3]; + g[24] = 1; + g[25] = 1; + g[26] = 1; + g[27] = 1; + g[32] = c0y[0]; + g[33] = c0y[1]; + g[34] = c0y[2]; + g[35] = c0y[3]; + g[40] = c0y[0] * c0y[0] + b10[0]; + g[41] = c0y[1] * c0y[1] + b10[1]; + g[42] = c0y[2] * c0y[2] + b10[2]; + g[43] = c0y[3] * c0y[3] + b10[3]; + g[28] = cpy[0]; + g[29] = cpy[1]; + g[30] = cpy[2]; + g[31] = cpy[3]; + g[36] = cpy[0] * c0y[0] + b00[0]; + g[37] = cpy[1] * c0y[1] + b00[1]; + g[38] = cpy[2] * c0y[2] + b00[2]; + g[39] = cpy[3] * c0y[3] + b00[3]; + g[44] = c0y[0] * (g[36] + b00[0]) + b10[0] * cpy[0]; + g[45] = c0y[1] * (g[37] + b00[1]) + b10[1] * cpy[1]; + g[46] = c0y[2] * (g[38] + b00[2]) + b10[2] * cpy[2]; + g[47] = c0y[3] * (g[39] + b00[3]) + b10[3] * cpy[3]; + //g[48] = w[0]; + //g[49] = w[0]; + //g[50] = w[1]; + //g[51] = w[1]; + g[56] = c0z[0] * g[48]; + g[57] = c0z[1] * g[49]; + g[58] = c0z[2] * g[50]; + g[59] = c0z[3] * g[51]; + g[64] = c0z[0] * g[56] + b10[0] * g[48]; + g[65] = c0z[1] * g[57] + b10[1] * g[49]; + g[66] = c0z[2] * g[58] + b10[2] * g[50]; + g[67] = c0z[3] * g[59] + b10[3] * g[51]; + g[52] = cpz[0] * g[48]; + g[53] = cpz[1] * g[49]; + g[54] = cpz[2] * g[50]; + g[55] = cpz[3] * g[51]; + g[60] = cpz[0] * g[56] + b00[0] * g[48]; + g[61] = cpz[1] * g[57] + b00[1] * g[49]; + g[62] = cpz[2] * g[58] + b00[2] * g[50]; + g[63] = cpz[3] * g[59] + b00[3] * g[51]; + g[68] = c0z[0] * g[60] + b10[0] * g[52] + b00[0] * g[56]; + g[69] = c0z[1] * g[61] + b10[1] * g[53] + b00[1] * g[57]; + g[70] = c0z[2] * g[62] + b10[2] * g[54] + b00[2] * g[58]; + g[71] = c0z[3] * g[63] + b10[3] * g[55] + b00[3] * g[59]; +} + +static inline void _srg0_2d4d_0210(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +{ + double *c0x = bc->c00x; + double *c0y = bc->c00y; + double *c0z = bc->c00z; + double *cpx = bc->c0px; + double *cpy = bc->c0py; + double *cpz = bc->c0pz; + double *b00 = bc->b00; + double *b10 = bc->b10; + g[0] = 1; + g[1] = 1; + g[2] = 1; + g[3] = 1; + g[4] = cpx[0]; + g[5] = cpx[1]; + g[6] = cpx[2]; + g[7] = cpx[3]; + g[8] = c0x[0]; + g[9] = c0x[1]; + g[10] = c0x[2]; + g[11] = c0x[3]; + g[12] = cpx[0] * c0x[0] + b00[0]; + g[13] = cpx[1] * c0x[1] + b00[1]; + g[14] = cpx[2] * c0x[2] + b00[2]; + g[15] = cpx[3] * c0x[3] + b00[3]; + g[16] = c0x[0] * c0x[0] + b10[0]; + g[17] = c0x[1] * c0x[1] + b10[1]; + g[18] = c0x[2] * c0x[2] + b10[2]; + g[19] = c0x[3] * c0x[3] + b10[3]; + g[20] = c0x[0] * (g[12] + b00[0]) + b10[0] * cpx[0]; + g[21] = c0x[1] * (g[13] + b00[1]) + b10[1] * cpx[1]; + g[22] = c0x[2] * (g[14] + b00[2]) + b10[2] * cpx[2]; + g[23] = c0x[3] * (g[15] + b00[3]) + b10[3] * cpx[3]; + g[24] = 1; + g[25] = 1; + g[26] = 1; + g[27] = 1; + g[28] = cpy[0]; + g[29] = cpy[1]; + g[30] = cpy[2]; + g[31] = cpy[3]; + g[32] = c0y[0]; + g[33] = c0y[1]; + g[34] = c0y[2]; + g[35] = c0y[3]; + g[36] = cpy[0] * c0y[0] + b00[0]; + g[37] = cpy[1] * c0y[1] + b00[1]; + g[38] = cpy[2] * c0y[2] + b00[2]; + g[39] = cpy[3] * c0y[3] + b00[3]; + g[40] = c0y[0] * c0y[0] + b10[0]; + g[41] = c0y[1] * c0y[1] + b10[1]; + g[42] = c0y[2] * c0y[2] + b10[2]; + g[43] = c0y[3] * c0y[3] + b10[3]; + g[44] = c0y[0] * (g[36] + b00[0]) + b10[0] * cpy[0]; + g[45] = c0y[1] * (g[37] + b00[1]) + b10[1] * cpy[1]; + g[46] = c0y[2] * (g[38] + b00[2]) + b10[2] * cpy[2]; + g[47] = c0y[3] * (g[39] + b00[3]) + b10[3] * cpy[3]; + //g[48] = w[0]; + //g[49] = w[0]; + //g[50] = w[1]; + //g[51] = w[1]; + g[52] = cpz[0] * g[48]; + g[53] = cpz[1] * g[49]; + g[54] = cpz[2] * g[50]; + g[55] = cpz[3] * g[51]; + g[56] = c0z[0] * g[48]; + g[57] = c0z[1] * g[49]; + g[58] = c0z[2] * g[50]; + g[59] = c0z[3] * g[51]; + g[60] = cpz[0] * g[56] + b00[0] * g[48]; + g[61] = cpz[1] * g[57] + b00[1] * g[49]; + g[62] = cpz[2] * g[58] + b00[2] * g[50]; + g[63] = cpz[3] * g[59] + b00[3] * g[51]; + g[64] = c0z[0] * g[56] + b10[0] * g[48]; + g[65] = c0z[1] * g[57] + b10[1] * g[49]; + g[66] = c0z[2] * g[58] + b10[2] * g[50]; + g[67] = c0z[3] * g[59] + b10[3] * g[51]; + g[68] = c0z[0] * g[60] + b10[0] * g[52] + b00[0] * g[56]; + g[69] = c0z[1] * g[61] + b10[1] * g[53] + b00[1] * g[57]; + g[70] = c0z[2] * g[62] + b10[2] * g[54] + b00[2] * g[58]; + g[71] = c0z[3] * g[63] + b10[3] * g[55] + b00[3] * g[59]; +} + +static inline void _srg0_2d4d_0300(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +{ + double *c0x = bc->c00x; + double *c0y = bc->c00y; + double *c0z = bc->c00z; + double *b10 = bc->b10; + g[0] = 1; + g[1] = 1; + g[2] = 1; + g[3] = 1; + g[4] = c0x[0]; + g[5] = c0x[1]; + g[6] = c0x[2]; + g[7] = c0x[3]; + g[8] = c0x[0] * c0x[0] + b10[0]; + g[9] = c0x[1] * c0x[1] + b10[1]; + g[10] = c0x[2] * c0x[2] + b10[2]; + g[11] = c0x[3] * c0x[3] + b10[3]; + g[12] = c0x[0] * (g[8] + 2 * b10[0]); + g[13] = c0x[1] * (g[9] + 2 * b10[1]); + g[14] = c0x[2] * (g[10] + 2 * b10[2]); + g[15] = c0x[3] * (g[11] + 2 * b10[3]); + g[16] = 1; + g[17] = 1; + g[18] = 1; + g[19] = 1; + g[20] = c0y[0]; + g[21] = c0y[1]; + g[22] = c0y[2]; + g[23] = c0y[3]; + g[24] = c0y[0] * c0y[0] + b10[0]; + g[25] = c0y[1] * c0y[1] + b10[1]; + g[26] = c0y[2] * c0y[2] + b10[2]; + g[27] = c0y[3] * c0y[3] + b10[3]; + g[28] = c0y[0] * (g[24] + 2 * b10[0]); + g[29] = c0y[1] * (g[25] + 2 * b10[1]); + g[30] = c0y[2] * (g[26] + 2 * b10[2]); + g[31] = c0y[3] * (g[27] + 2 * b10[3]); + //g[32] = w[0]; + //g[33] = w[0]; + //g[34] = w[1]; + //g[35] = w[1]; + g[36] = c0z[0] * g[32]; + g[37] = c0z[1] * g[33]; + g[38] = c0z[2] * g[34]; + g[39] = c0z[3] * g[35]; + g[40] = c0z[0] * g[36] + b10[0] * g[32]; + g[41] = c0z[1] * g[37] + b10[1] * g[33]; + g[42] = c0z[2] * g[38] + b10[2] * g[34]; + g[43] = c0z[3] * g[39] + b10[3] * g[35]; + g[44] = c0z[0] * g[40] + 2 * b10[0] * g[36]; + g[45] = c0z[1] * g[41] + 2 * b10[1] * g[37]; + g[46] = c0z[2] * g[42] + 2 * b10[2] * g[38]; + g[47] = c0z[3] * g[43] + 2 * b10[3] * g[39]; +} + +static inline void _srg0_2d4d_1000(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +{ + double *c0x = bc->c00x; + double *c0y = bc->c00y; + double *c0z = bc->c00z; + g[0] = 1; + g[1] = 1; + g[2] = c0x[0]; + g[3] = c0x[1]; + g[4] = 1; + g[5] = 1; + g[6] = c0y[0]; + g[7] = c0y[1]; + //g[8] = w[0]; + //g[9] = w[0]; + g[10] = c0z[0] * g[8]; + g[11] = c0z[1] * g[9]; +} + +static inline void _srg0_2d4d_1001(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +{ + double *c0x = bc->c00x; + double *c0y = bc->c00y; + double *c0z = bc->c00z; + double *cpx = bc->c0px; + double *cpy = bc->c0py; + double *cpz = bc->c0pz; + double *b00 = bc->b00; + g[0] = 1; + g[1] = 1; + g[2] = 1; + g[3] = 1; + g[4] = c0x[0]; + g[5] = c0x[1]; + g[6] = c0x[2]; + g[7] = c0x[3]; + g[8] = cpx[0]; + g[9] = cpx[1]; + g[10] = cpx[2]; + g[11] = cpx[3]; + g[12] = cpx[0] * c0x[0] + b00[0]; + g[13] = cpx[1] * c0x[1] + b00[1]; + g[14] = cpx[2] * c0x[2] + b00[2]; + g[15] = cpx[3] * c0x[3] + b00[3]; + g[16] = 1; + g[17] = 1; + g[18] = 1; + g[19] = 1; + g[20] = c0y[0]; + g[21] = c0y[1]; + g[22] = c0y[2]; + g[23] = c0y[3]; + g[24] = cpy[0]; + g[25] = cpy[1]; + g[26] = cpy[2]; + g[27] = cpy[3]; + g[28] = cpy[0] * c0y[0] + b00[0]; + g[29] = cpy[1] * c0y[1] + b00[1]; + g[30] = cpy[2] * c0y[2] + b00[2]; + g[31] = cpy[3] * c0y[3] + b00[3]; + //g[32] = w[0]; + //g[33] = w[0]; + //g[34] = w[1]; + //g[35] = w[1]; + g[36] = c0z[0] * g[32]; + g[37] = c0z[1] * g[33]; + g[38] = c0z[2] * g[34]; + g[39] = c0z[3] * g[35]; + g[40] = cpz[0] * g[32]; + g[41] = cpz[1] * g[33]; + g[42] = cpz[2] * g[34]; + g[43] = cpz[3] * g[35]; + g[44] = cpz[0] * g[36] + b00[0] * g[32]; + g[45] = cpz[1] * g[37] + b00[1] * g[33]; + g[46] = cpz[2] * g[38] + b00[2] * g[34]; + g[47] = cpz[3] * g[39] + b00[3] * g[35]; +} + +static inline void _srg0_2d4d_1002(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +{ + double *c0x = bc->c00x; + double *c0y = bc->c00y; + double *c0z = bc->c00z; + double *cpx = bc->c0px; + double *cpy = bc->c0py; + double *cpz = bc->c0pz; + double *b00 = bc->b00; + double *b01 = bc->b01; + g[0] = 1; + g[1] = 1; + g[2] = 1; + g[3] = 1; + g[4] = c0x[0]; + g[5] = c0x[1]; + g[6] = c0x[2]; + g[7] = c0x[3]; + g[8] = cpx[0]; + g[9] = cpx[1]; + g[10] = cpx[2]; + g[11] = cpx[3]; + g[12] = cpx[0] * c0x[0] + b00[0]; + g[13] = cpx[1] * c0x[1] + b00[1]; + g[14] = cpx[2] * c0x[2] + b00[2]; + g[15] = cpx[3] * c0x[3] + b00[3]; + g[16] = cpx[0] * cpx[0] + b01[0]; + g[17] = cpx[1] * cpx[1] + b01[1]; + g[18] = cpx[2] * cpx[2] + b01[2]; + g[19] = cpx[3] * cpx[3] + b01[3]; + g[20] = cpx[0] * (g[12] + b00[0]) + b01[0] * c0x[0]; + g[21] = cpx[1] * (g[13] + b00[1]) + b01[1] * c0x[1]; + g[22] = cpx[2] * (g[14] + b00[2]) + b01[2] * c0x[2]; + g[23] = cpx[3] * (g[15] + b00[3]) + b01[3] * c0x[3]; + g[24] = 1; + g[25] = 1; + g[26] = 1; + g[27] = 1; + g[28] = c0y[0]; + g[29] = c0y[1]; + g[30] = c0y[2]; + g[31] = c0y[3]; + g[32] = cpy[0]; + g[33] = cpy[1]; + g[34] = cpy[2]; + g[35] = cpy[3]; + g[36] = cpy[0] * c0y[0] + b00[0]; + g[37] = cpy[1] * c0y[1] + b00[1]; + g[38] = cpy[2] * c0y[2] + b00[2]; + g[39] = cpy[3] * c0y[3] + b00[3]; + g[40] = cpy[0] * cpy[0] + b01[0]; + g[41] = cpy[1] * cpy[1] + b01[1]; + g[42] = cpy[2] * cpy[2] + b01[2]; + g[43] = cpy[3] * cpy[3] + b01[3]; + g[44] = cpy[0] * (g[36] + b00[0]) + b01[0] * c0y[0]; + g[45] = cpy[1] * (g[37] + b00[1]) + b01[1] * c0y[1]; + g[46] = cpy[2] * (g[38] + b00[2]) + b01[2] * c0y[2]; + g[47] = cpy[3] * (g[39] + b00[3]) + b01[3] * c0y[3]; + //g[48] = w[0]; + //g[49] = w[0]; + //g[50] = w[1]; + //g[51] = w[1]; + g[52] = c0z[0] * g[48]; + g[53] = c0z[1] * g[49]; + g[54] = c0z[2] * g[50]; + g[55] = c0z[3] * g[51]; + g[56] = cpz[0] * g[48]; + g[57] = cpz[1] * g[49]; + g[58] = cpz[2] * g[50]; + g[59] = cpz[3] * g[51]; + g[60] = cpz[0] * g[52] + b00[0] * g[48]; + g[61] = cpz[1] * g[53] + b00[1] * g[49]; + g[62] = cpz[2] * g[54] + b00[2] * g[50]; + g[63] = cpz[3] * g[55] + b00[3] * g[51]; + g[64] = cpz[0] * g[56] + b01[0] * g[48]; + g[65] = cpz[1] * g[57] + b01[1] * g[49]; + g[66] = cpz[2] * g[58] + b01[2] * g[50]; + g[67] = cpz[3] * g[59] + b01[3] * g[51]; + g[68] = cpz[0] * g[60] + b01[0] * g[52] + b00[0] * g[56]; + g[69] = cpz[1] * g[61] + b01[1] * g[53] + b00[1] * g[57]; + g[70] = cpz[2] * g[62] + b01[2] * g[54] + b00[2] * g[58]; + g[71] = cpz[3] * g[63] + b01[3] * g[55] + b00[3] * g[59]; +} + +static inline void _srg0_2d4d_1010(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +{ + double *c0x = bc->c00x; + double *c0y = bc->c00y; + double *c0z = bc->c00z; + double *cpx = bc->c0px; + double *cpy = bc->c0py; + double *cpz = bc->c0pz; + double *b00 = bc->b00; + g[0] = 1; + g[1] = 1; + g[2] = 1; + g[3] = 1; + g[4] = c0x[0]; + g[5] = c0x[1]; + g[6] = c0x[2]; + g[7] = c0x[3]; + g[8] = cpx[0]; + g[9] = cpx[1]; + g[10] = cpx[2]; + g[11] = cpx[3]; + g[12] = cpx[0] * c0x[0] + b00[0]; + g[13] = cpx[1] * c0x[1] + b00[1]; + g[14] = cpx[2] * c0x[2] + b00[2]; + g[15] = cpx[3] * c0x[3] + b00[3]; + g[16] = 1; + g[17] = 1; + g[18] = 1; + g[19] = 1; + g[20] = c0y[0]; + g[21] = c0y[1]; + g[22] = c0y[2]; + g[23] = c0y[3]; + g[24] = cpy[0]; + g[25] = cpy[1]; + g[26] = cpy[2]; + g[27] = cpy[3]; + g[28] = cpy[0] * c0y[0] + b00[0]; + g[29] = cpy[1] * c0y[1] + b00[1]; + g[30] = cpy[2] * c0y[2] + b00[2]; + g[31] = cpy[3] * c0y[3] + b00[3]; + //g[32] = w[0]; + //g[33] = w[0]; + //g[34] = w[1]; + //g[35] = w[1]; + g[36] = c0z[0] * g[32]; + g[37] = c0z[1] * g[33]; + g[38] = c0z[2] * g[34]; + g[39] = c0z[3] * g[35]; + g[40] = cpz[0] * g[32]; + g[41] = cpz[1] * g[33]; + g[42] = cpz[2] * g[34]; + g[43] = cpz[3] * g[35]; + g[44] = cpz[0] * g[36] + b00[0] * g[32]; + g[45] = cpz[1] * g[37] + b00[1] * g[33]; + g[46] = cpz[2] * g[38] + b00[2] * g[34]; + g[47] = cpz[3] * g[39] + b00[3] * g[35]; +} + +static inline void _srg0_2d4d_1011(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +{ + double *c0x = bc->c00x; + double *c0y = bc->c00y; + double *c0z = bc->c00z; + double *cpx = bc->c0px; + double *cpy = bc->c0py; + double *cpz = bc->c0pz; + double *b00 = bc->b00; + double *b01 = bc->b01; + double xkxl = envs->rkrl[0]; + double ykyl = envs->rkrl[1]; + double zkzl = envs->rkrl[2]; + g[0] = 1; + g[1] = 1; + g[2] = 1; + g[3] = 1; + g[4] = c0x[0]; + g[5] = c0x[1]; + g[6] = c0x[2]; + g[7] = c0x[3]; + g[16] = cpx[0]; + g[17] = cpx[1]; + g[18] = cpx[2]; + g[19] = cpx[3]; + g[20] = cpx[0] * c0x[0] + b00[0]; + g[21] = cpx[1] * c0x[1] + b00[1]; + g[22] = cpx[2] * c0x[2] + b00[2]; + g[23] = cpx[3] * c0x[3] + b00[3]; + g[24] = cpx[0] * (xkxl + cpx[0]) + b01[0]; + g[25] = cpx[1] * (xkxl + cpx[1]) + b01[1]; + g[26] = cpx[2] * (xkxl + cpx[2]) + b01[2]; + g[27] = cpx[3] * (xkxl + cpx[3]) + b01[3]; + g[28] = g[20] * (xkxl + cpx[0]) + cpx[0] * b00[0] + b01[0] * c0x[0]; + g[29] = g[21] * (xkxl + cpx[1]) + cpx[1] * b00[1] + b01[1] * c0x[1]; + g[30] = g[22] * (xkxl + cpx[2]) + cpx[2] * b00[2] + b01[2] * c0x[2]; + g[31] = g[23] * (xkxl + cpx[3]) + cpx[3] * b00[3] + b01[3] * c0x[3]; + g[8] = xkxl + cpx[0]; + g[9] = xkxl + cpx[1]; + g[10] = xkxl + cpx[2]; + g[11] = xkxl + cpx[3]; + g[12] = c0x[0] * (xkxl + cpx[0]) + b00[0]; + g[13] = c0x[1] * (xkxl + cpx[1]) + b00[1]; + g[14] = c0x[2] * (xkxl + cpx[2]) + b00[2]; + g[15] = c0x[3] * (xkxl + cpx[3]) + b00[3]; + g[48] = 1; + g[49] = 1; + g[50] = 1; + g[51] = 1; + g[52] = c0y[0]; + g[53] = c0y[1]; + g[54] = c0y[2]; + g[55] = c0y[3]; + g[64] = cpy[0]; + g[65] = cpy[1]; + g[66] = cpy[2]; + g[67] = cpy[3]; + g[68] = cpy[0] * c0y[0] + b00[0]; + g[69] = cpy[1] * c0y[1] + b00[1]; + g[70] = cpy[2] * c0y[2] + b00[2]; + g[71] = cpy[3] * c0y[3] + b00[3]; + g[72] = cpy[0] * (ykyl + cpy[0]) + b01[0]; + g[73] = cpy[1] * (ykyl + cpy[1]) + b01[1]; + g[74] = cpy[2] * (ykyl + cpy[2]) + b01[2]; + g[75] = cpy[3] * (ykyl + cpy[3]) + b01[3]; + g[76] = g[68] * (ykyl + cpy[0]) + cpy[0] * b00[0] + b01[0] * c0y[0]; + g[77] = g[69] * (ykyl + cpy[1]) + cpy[1] * b00[1] + b01[1] * c0y[1]; + g[78] = g[70] * (ykyl + cpy[2]) + cpy[2] * b00[2] + b01[2] * c0y[2]; + g[79] = g[71] * (ykyl + cpy[3]) + cpy[3] * b00[3] + b01[3] * c0y[3]; + g[56] = ykyl + cpy[0]; + g[57] = ykyl + cpy[1]; + g[58] = ykyl + cpy[2]; + g[59] = ykyl + cpy[3]; + g[60] = c0y[0] * (ykyl + cpy[0]) + b00[0]; + g[61] = c0y[1] * (ykyl + cpy[1]) + b00[1]; + g[62] = c0y[2] * (ykyl + cpy[2]) + b00[2]; + g[63] = c0y[3] * (ykyl + cpy[3]) + b00[3]; + //g[96] = w[0]; + //g[97] = w[0]; + //g[98] = w[1]; + //g[99] = w[1]; + g[100] = c0z[0] * g[96]; + g[101] = c0z[1] * g[97]; + g[102] = c0z[2] * g[98]; + g[103] = c0z[3] * g[99]; + g[112] = cpz[0] * g[96]; + g[113] = cpz[1] * g[97]; + g[114] = cpz[2] * g[98]; + g[115] = cpz[3] * g[99]; + g[116] = cpz[0] * g[100] + b00[0] * g[96]; + g[117] = cpz[1] * g[101] + b00[1] * g[97]; + g[118] = cpz[2] * g[102] + b00[2] * g[98]; + g[119] = cpz[3] * g[103] + b00[3] * g[99]; + g[120] = g[112] * (zkzl + cpz[0]) + b01[0] * g[96]; + g[121] = g[113] * (zkzl + cpz[1]) + b01[1] * g[97]; + g[122] = g[114] * (zkzl + cpz[2]) + b01[2] * g[98]; + g[123] = g[115] * (zkzl + cpz[3]) + b01[3] * g[99]; + g[124] = g[116] * (zkzl + cpz[0]) + b01[0] * g[100] + b00[0] * g[112]; + g[125] = g[117] * (zkzl + cpz[1]) + b01[1] * g[101] + b00[1] * g[113]; + g[126] = g[118] * (zkzl + cpz[2]) + b01[2] * g[102] + b00[2] * g[114]; + g[127] = g[119] * (zkzl + cpz[3]) + b01[3] * g[103] + b00[3] * g[115]; + g[104] = g[96] * (zkzl + cpz[0]); + g[105] = g[97] * (zkzl + cpz[1]); + g[106] = g[98] * (zkzl + cpz[2]); + g[107] = g[99] * (zkzl + cpz[3]); + g[108] = g[100] * (zkzl + cpz[0]) + b00[0] * g[96]; + g[109] = g[101] * (zkzl + cpz[1]) + b00[1] * g[97]; + g[110] = g[102] * (zkzl + cpz[2]) + b00[2] * g[98]; + g[111] = g[103] * (zkzl + cpz[3]) + b00[3] * g[99]; +} + +static inline void _srg0_2d4d_1020(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +{ + double *c0x = bc->c00x; + double *c0y = bc->c00y; + double *c0z = bc->c00z; + double *cpx = bc->c0px; + double *cpy = bc->c0py; + double *cpz = bc->c0pz; + double *b00 = bc->b00; + double *b01 = bc->b01; + g[0] = 1; + g[1] = 1; + g[2] = 1; + g[3] = 1; + g[4] = c0x[0]; + g[5] = c0x[1]; + g[6] = c0x[2]; + g[7] = c0x[3]; + g[8] = cpx[0]; + g[9] = cpx[1]; + g[10] = cpx[2]; + g[11] = cpx[3]; + g[12] = cpx[0] * c0x[0] + b00[0]; + g[13] = cpx[1] * c0x[1] + b00[1]; + g[14] = cpx[2] * c0x[2] + b00[2]; + g[15] = cpx[3] * c0x[3] + b00[3]; + g[16] = cpx[0] * cpx[0] + b01[0]; + g[17] = cpx[1] * cpx[1] + b01[1]; + g[18] = cpx[2] * cpx[2] + b01[2]; + g[19] = cpx[3] * cpx[3] + b01[3]; + g[20] = cpx[0] * (g[12] + b00[0]) + b01[0] * c0x[0]; + g[21] = cpx[1] * (g[13] + b00[1]) + b01[1] * c0x[1]; + g[22] = cpx[2] * (g[14] + b00[2]) + b01[2] * c0x[2]; + g[23] = cpx[3] * (g[15] + b00[3]) + b01[3] * c0x[3]; + g[24] = 1; + g[25] = 1; + g[26] = 1; + g[27] = 1; + g[28] = c0y[0]; + g[29] = c0y[1]; + g[30] = c0y[2]; + g[31] = c0y[3]; + g[32] = cpy[0]; + g[33] = cpy[1]; + g[34] = cpy[2]; + g[35] = cpy[3]; + g[36] = cpy[0] * c0y[0] + b00[0]; + g[37] = cpy[1] * c0y[1] + b00[1]; + g[38] = cpy[2] * c0y[2] + b00[2]; + g[39] = cpy[3] * c0y[3] + b00[3]; + g[40] = cpy[0] * cpy[0] + b01[0]; + g[41] = cpy[1] * cpy[1] + b01[1]; + g[42] = cpy[2] * cpy[2] + b01[2]; + g[43] = cpy[3] * cpy[3] + b01[3]; + g[44] = cpy[0] * (g[36] + b00[0]) + b01[0] * c0y[0]; + g[45] = cpy[1] * (g[37] + b00[1]) + b01[1] * c0y[1]; + g[46] = cpy[2] * (g[38] + b00[2]) + b01[2] * c0y[2]; + g[47] = cpy[3] * (g[39] + b00[3]) + b01[3] * c0y[3]; + //g[48] = w[0]; + //g[49] = w[0]; + //g[50] = w[1]; + //g[51] = w[1]; + g[52] = c0z[0] * g[48]; + g[53] = c0z[1] * g[49]; + g[54] = c0z[2] * g[50]; + g[55] = c0z[3] * g[51]; + g[56] = cpz[0] * g[48]; + g[57] = cpz[1] * g[49]; + g[58] = cpz[2] * g[50]; + g[59] = cpz[3] * g[51]; + g[60] = cpz[0] * g[52] + b00[0] * g[48]; + g[61] = cpz[1] * g[53] + b00[1] * g[49]; + g[62] = cpz[2] * g[54] + b00[2] * g[50]; + g[63] = cpz[3] * g[55] + b00[3] * g[51]; + g[64] = cpz[0] * g[56] + b01[0] * g[48]; + g[65] = cpz[1] * g[57] + b01[1] * g[49]; + g[66] = cpz[2] * g[58] + b01[2] * g[50]; + g[67] = cpz[3] * g[59] + b01[3] * g[51]; + g[68] = cpz[0] * g[60] + b01[0] * g[52] + b00[0] * g[56]; + g[69] = cpz[1] * g[61] + b01[1] * g[53] + b00[1] * g[57]; + g[70] = cpz[2] * g[62] + b01[2] * g[54] + b00[2] * g[58]; + g[71] = cpz[3] * g[63] + b01[3] * g[55] + b00[3] * g[59]; +} + +static inline void _srg0_2d4d_1100(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +{ + double *c0x = bc->c00x; + double *c0y = bc->c00y; + double *c0z = bc->c00z; + double *b10 = bc->b10; + double xixj = envs->rirj[0]; + double yiyj = envs->rirj[1]; + double zizj = envs->rirj[2]; + g[0] = 1; + g[1] = 1; + g[2] = 1; + g[3] = 1; + g[8] = c0x[0]; + g[9] = c0x[1]; + g[10] = c0x[2]; + g[11] = c0x[3]; + g[12] = c0x[0] * (xixj + c0x[0]) + b10[0]; + g[13] = c0x[1] * (xixj + c0x[1]) + b10[1]; + g[14] = c0x[2] * (xixj + c0x[2]) + b10[2]; + g[15] = c0x[3] * (xixj + c0x[3]) + b10[3]; + g[4] = xixj + c0x[0]; + g[5] = xixj + c0x[1]; + g[6] = xixj + c0x[2]; + g[7] = xixj + c0x[3]; + g[24] = 1; + g[25] = 1; + g[26] = 1; + g[27] = 1; + g[32] = c0y[0]; + g[33] = c0y[1]; + g[34] = c0y[2]; + g[35] = c0y[3]; + g[36] = c0y[0] * (yiyj + c0y[0]) + b10[0]; + g[37] = c0y[1] * (yiyj + c0y[1]) + b10[1]; + g[38] = c0y[2] * (yiyj + c0y[2]) + b10[2]; + g[39] = c0y[3] * (yiyj + c0y[3]) + b10[3]; + g[28] = yiyj + c0y[0]; + g[29] = yiyj + c0y[1]; + g[30] = yiyj + c0y[2]; + g[31] = yiyj + c0y[3]; + //g[48] = w[0]; + //g[49] = w[0]; + //g[50] = w[1]; + //g[51] = w[1]; + g[56] = c0z[0] * g[48]; + g[57] = c0z[1] * g[49]; + g[58] = c0z[2] * g[50]; + g[59] = c0z[3] * g[51]; + g[60] = g[56] * (zizj + c0z[0]) + b10[0] * g[48]; + g[61] = g[57] * (zizj + c0z[1]) + b10[1] * g[49]; + g[62] = g[58] * (zizj + c0z[2]) + b10[2] * g[50]; + g[63] = g[59] * (zizj + c0z[3]) + b10[3] * g[51]; + g[52] = g[48] * (zizj + c0z[0]); + g[53] = g[49] * (zizj + c0z[1]); + g[54] = g[50] * (zizj + c0z[2]); + g[55] = g[51] * (zizj + c0z[3]); +} + +static inline void _srg0_2d4d_1101(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +{ + double *c0x = bc->c00x; + double *c0y = bc->c00y; + double *c0z = bc->c00z; + double *cpx = bc->c0px; + double *cpy = bc->c0py; + double *cpz = bc->c0pz; + double *b00 = bc->b00; + double *b10 = bc->b10; + double xixj = envs->rirj[0]; + double yiyj = envs->rirj[1]; + double zizj = envs->rirj[2]; + g[0] = 1; + g[1] = 1; + g[2] = 1; + g[3] = 1; + g[16] = c0x[0]; + g[17] = c0x[1]; + g[18] = c0x[2]; + g[19] = c0x[3]; + g[8] = cpx[0]; + g[9] = cpx[1]; + g[10] = cpx[2]; + g[11] = cpx[3]; + g[24] = cpx[0] * c0x[0] + b00[0]; + g[25] = cpx[1] * c0x[1] + b00[1]; + g[26] = cpx[2] * c0x[2] + b00[2]; + g[27] = cpx[3] * c0x[3] + b00[3]; + g[20] = c0x[0] * (xixj + c0x[0]) + b10[0]; + g[21] = c0x[1] * (xixj + c0x[1]) + b10[1]; + g[22] = c0x[2] * (xixj + c0x[2]) + b10[2]; + g[23] = c0x[3] * (xixj + c0x[3]) + b10[3]; + g[4] = xixj + c0x[0]; + g[5] = xixj + c0x[1]; + g[6] = xixj + c0x[2]; + g[7] = xixj + c0x[3]; + g[28] = g[24] * (xixj + c0x[0]) + c0x[0] * b00[0] + b10[0] * cpx[0]; + g[29] = g[25] * (xixj + c0x[1]) + c0x[1] * b00[1] + b10[1] * cpx[1]; + g[30] = g[26] * (xixj + c0x[2]) + c0x[2] * b00[2] + b10[2] * cpx[2]; + g[31] = g[27] * (xixj + c0x[3]) + c0x[3] * b00[3] + b10[3] * cpx[3]; + g[12] = cpx[0] * (xixj + c0x[0]) + b00[0]; + g[13] = cpx[1] * (xixj + c0x[1]) + b00[1]; + g[14] = cpx[2] * (xixj + c0x[2]) + b00[2]; + g[15] = cpx[3] * (xixj + c0x[3]) + b00[3]; + g[48] = 1; + g[49] = 1; + g[50] = 1; + g[51] = 1; + g[64] = c0y[0]; + g[65] = c0y[1]; + g[66] = c0y[2]; + g[67] = c0y[3]; + g[56] = cpy[0]; + g[57] = cpy[1]; + g[58] = cpy[2]; + g[59] = cpy[3]; + g[72] = cpy[0] * c0y[0] + b00[0]; + g[73] = cpy[1] * c0y[1] + b00[1]; + g[74] = cpy[2] * c0y[2] + b00[2]; + g[75] = cpy[3] * c0y[3] + b00[3]; + g[68] = c0y[0] * (yiyj + c0y[0]) + b10[0]; + g[69] = c0y[1] * (yiyj + c0y[1]) + b10[1]; + g[70] = c0y[2] * (yiyj + c0y[2]) + b10[2]; + g[71] = c0y[3] * (yiyj + c0y[3]) + b10[3]; + g[52] = yiyj + c0y[0]; + g[53] = yiyj + c0y[1]; + g[54] = yiyj + c0y[2]; + g[55] = yiyj + c0y[3]; + g[76] = g[72] * (yiyj + c0y[0]) + c0y[0] * b00[0] + b10[0] * cpy[0]; + g[77] = g[73] * (yiyj + c0y[1]) + c0y[1] * b00[1] + b10[1] * cpy[1]; + g[78] = g[74] * (yiyj + c0y[2]) + c0y[2] * b00[2] + b10[2] * cpy[2]; + g[79] = g[75] * (yiyj + c0y[3]) + c0y[3] * b00[3] + b10[3] * cpy[3]; + g[60] = cpy[0] * (yiyj + c0y[0]) + b00[0]; + g[61] = cpy[1] * (yiyj + c0y[1]) + b00[1]; + g[62] = cpy[2] * (yiyj + c0y[2]) + b00[2]; + g[63] = cpy[3] * (yiyj + c0y[3]) + b00[3]; + //g[96] = w[0]; + //g[97] = w[0]; + //g[98] = w[1]; + //g[99] = w[1]; + g[112] = c0z[0] * g[96]; + g[113] = c0z[1] * g[97]; + g[114] = c0z[2] * g[98]; + g[115] = c0z[3] * g[99]; + g[104] = cpz[0] * g[96]; + g[105] = cpz[1] * g[97]; + g[106] = cpz[2] * g[98]; + g[107] = cpz[3] * g[99]; + g[120] = cpz[0] * g[112] + b00[0] * g[96]; + g[121] = cpz[1] * g[113] + b00[1] * g[97]; + g[122] = cpz[2] * g[114] + b00[2] * g[98]; + g[123] = cpz[3] * g[115] + b00[3] * g[99]; + g[116] = g[112] * (zizj + c0z[0]) + b10[0] * g[96]; + g[117] = g[113] * (zizj + c0z[1]) + b10[1] * g[97]; + g[118] = g[114] * (zizj + c0z[2]) + b10[2] * g[98]; + g[119] = g[115] * (zizj + c0z[3]) + b10[3] * g[99]; + g[100] = g[96] * (zizj + c0z[0]); + g[101] = g[97] * (zizj + c0z[1]); + g[102] = g[98] * (zizj + c0z[2]); + g[103] = g[99] * (zizj + c0z[3]); + g[124] = g[120] * (zizj + c0z[0]) + b10[0] * g[104] + b00[0] * g[112]; + g[125] = g[121] * (zizj + c0z[1]) + b10[1] * g[105] + b00[1] * g[113]; + g[126] = g[122] * (zizj + c0z[2]) + b10[2] * g[106] + b00[2] * g[114]; + g[127] = g[123] * (zizj + c0z[3]) + b10[3] * g[107] + b00[3] * g[115]; + g[108] = zizj * g[104] + cpz[0] * g[112] + b00[0] * g[96]; + g[109] = zizj * g[105] + cpz[1] * g[113] + b00[1] * g[97]; + g[110] = zizj * g[106] + cpz[2] * g[114] + b00[2] * g[98]; + g[111] = zizj * g[107] + cpz[3] * g[115] + b00[3] * g[99]; +} + +static inline void _srg0_2d4d_1110(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +{ + double *c0x = bc->c00x; + double *c0y = bc->c00y; + double *c0z = bc->c00z; + double *cpx = bc->c0px; + double *cpy = bc->c0py; + double *cpz = bc->c0pz; + double *b00 = bc->b00; + double *b10 = bc->b10; + double xixj = envs->rirj[0]; + double yiyj = envs->rirj[1]; + double zizj = envs->rirj[2]; + g[0] = 1; + g[1] = 1; + g[2] = 1; + g[3] = 1; + g[16] = c0x[0]; + g[17] = c0x[1]; + g[18] = c0x[2]; + g[19] = c0x[3]; + g[8] = cpx[0]; + g[9] = cpx[1]; + g[10] = cpx[2]; + g[11] = cpx[3]; + g[24] = cpx[0] * c0x[0] + b00[0]; + g[25] = cpx[1] * c0x[1] + b00[1]; + g[26] = cpx[2] * c0x[2] + b00[2]; + g[27] = cpx[3] * c0x[3] + b00[3]; + g[20] = c0x[0] * (xixj + c0x[0]) + b10[0]; + g[21] = c0x[1] * (xixj + c0x[1]) + b10[1]; + g[22] = c0x[2] * (xixj + c0x[2]) + b10[2]; + g[23] = c0x[3] * (xixj + c0x[3]) + b10[3]; + g[4] = xixj + c0x[0]; + g[5] = xixj + c0x[1]; + g[6] = xixj + c0x[2]; + g[7] = xixj + c0x[3]; + g[28] = g[24] * (xixj + c0x[0]) + c0x[0] * b00[0] + b10[0] * cpx[0]; + g[29] = g[25] * (xixj + c0x[1]) + c0x[1] * b00[1] + b10[1] * cpx[1]; + g[30] = g[26] * (xixj + c0x[2]) + c0x[2] * b00[2] + b10[2] * cpx[2]; + g[31] = g[27] * (xixj + c0x[3]) + c0x[3] * b00[3] + b10[3] * cpx[3]; + g[12] = cpx[0] * (xixj + c0x[0]) + b00[0]; + g[13] = cpx[1] * (xixj + c0x[1]) + b00[1]; + g[14] = cpx[2] * (xixj + c0x[2]) + b00[2]; + g[15] = cpx[3] * (xixj + c0x[3]) + b00[3]; + g[48] = 1; + g[49] = 1; + g[50] = 1; + g[51] = 1; + g[64] = c0y[0]; + g[65] = c0y[1]; + g[66] = c0y[2]; + g[67] = c0y[3]; + g[56] = cpy[0]; + g[57] = cpy[1]; + g[58] = cpy[2]; + g[59] = cpy[3]; + g[72] = cpy[0] * c0y[0] + b00[0]; + g[73] = cpy[1] * c0y[1] + b00[1]; + g[74] = cpy[2] * c0y[2] + b00[2]; + g[75] = cpy[3] * c0y[3] + b00[3]; + g[68] = c0y[0] * (yiyj + c0y[0]) + b10[0]; + g[69] = c0y[1] * (yiyj + c0y[1]) + b10[1]; + g[70] = c0y[2] * (yiyj + c0y[2]) + b10[2]; + g[71] = c0y[3] * (yiyj + c0y[3]) + b10[3]; + g[52] = yiyj + c0y[0]; + g[53] = yiyj + c0y[1]; + g[54] = yiyj + c0y[2]; + g[55] = yiyj + c0y[3]; + g[76] = g[72] * (yiyj + c0y[0]) + c0y[0] * b00[0] + b10[0] * cpy[0]; + g[77] = g[73] * (yiyj + c0y[1]) + c0y[1] * b00[1] + b10[1] * cpy[1]; + g[78] = g[74] * (yiyj + c0y[2]) + c0y[2] * b00[2] + b10[2] * cpy[2]; + g[79] = g[75] * (yiyj + c0y[3]) + c0y[3] * b00[3] + b10[3] * cpy[3]; + g[60] = cpy[0] * (yiyj + c0y[0]) + b00[0]; + g[61] = cpy[1] * (yiyj + c0y[1]) + b00[1]; + g[62] = cpy[2] * (yiyj + c0y[2]) + b00[2]; + g[63] = cpy[3] * (yiyj + c0y[3]) + b00[3]; + //g[96] = w[0]; + //g[97] = w[0]; + //g[98] = w[1]; + //g[99] = w[1]; + g[112] = c0z[0] * g[96]; + g[113] = c0z[1] * g[97]; + g[114] = c0z[2] * g[98]; + g[115] = c0z[3] * g[99]; + g[104] = cpz[0] * g[96]; + g[105] = cpz[1] * g[97]; + g[106] = cpz[2] * g[98]; + g[107] = cpz[3] * g[99]; + g[120] = cpz[0] * g[112] + b00[0] * g[96]; + g[121] = cpz[1] * g[113] + b00[1] * g[97]; + g[122] = cpz[2] * g[114] + b00[2] * g[98]; + g[123] = cpz[3] * g[115] + b00[3] * g[99]; + g[116] = g[112] * (zizj + c0z[0]) + b10[0] * g[96]; + g[117] = g[113] * (zizj + c0z[1]) + b10[1] * g[97]; + g[118] = g[114] * (zizj + c0z[2]) + b10[2] * g[98]; + g[119] = g[115] * (zizj + c0z[3]) + b10[3] * g[99]; + g[100] = g[96] * (zizj + c0z[0]); + g[101] = g[97] * (zizj + c0z[1]); + g[102] = g[98] * (zizj + c0z[2]); + g[103] = g[99] * (zizj + c0z[3]); + g[124] = g[120] * (zizj + c0z[0]) + b10[0] * g[104] + b00[0] * g[112]; + g[125] = g[121] * (zizj + c0z[1]) + b10[1] * g[105] + b00[1] * g[113]; + g[126] = g[122] * (zizj + c0z[2]) + b10[2] * g[106] + b00[2] * g[114]; + g[127] = g[123] * (zizj + c0z[3]) + b10[3] * g[107] + b00[3] * g[115]; + g[108] = zizj * g[104] + cpz[0] * g[112] + b00[0] * g[96]; + g[109] = zizj * g[105] + cpz[1] * g[113] + b00[1] * g[97]; + g[110] = zizj * g[106] + cpz[2] * g[114] + b00[2] * g[98]; + g[111] = zizj * g[107] + cpz[3] * g[115] + b00[3] * g[99]; +} + +static inline void _srg0_2d4d_1200(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +{ + double *c0x = bc->c00x; + double *c0y = bc->c00y; + double *c0z = bc->c00z; + double *b10 = bc->b10; + double xixj = envs->rirj[0]; + double yiyj = envs->rirj[1]; + double zizj = envs->rirj[2]; + g[0] = 1; + g[1] = 1; + g[2] = 1; + g[3] = 1; + g[8] = c0x[0]; + g[9] = c0x[1]; + g[10] = c0x[2]; + g[11] = c0x[3]; + g[16] = c0x[0] * c0x[0] + b10[0]; + g[17] = c0x[1] * c0x[1] + b10[1]; + g[18] = c0x[2] * c0x[2] + b10[2]; + g[19] = c0x[3] * c0x[3] + b10[3]; + g[20] = g[16] * (xixj + c0x[0]) + c0x[0] * 2 * b10[0]; + g[21] = g[17] * (xixj + c0x[1]) + c0x[1] * 2 * b10[1]; + g[22] = g[18] * (xixj + c0x[2]) + c0x[2] * 2 * b10[2]; + g[23] = g[19] * (xixj + c0x[3]) + c0x[3] * 2 * b10[3]; + g[12] = c0x[0] * (xixj + c0x[0]) + b10[0]; + g[13] = c0x[1] * (xixj + c0x[1]) + b10[1]; + g[14] = c0x[2] * (xixj + c0x[2]) + b10[2]; + g[15] = c0x[3] * (xixj + c0x[3]) + b10[3]; + g[4] = xixj + c0x[0]; + g[5] = xixj + c0x[1]; + g[6] = xixj + c0x[2]; + g[7] = xixj + c0x[3]; + g[32] = 1; + g[33] = 1; + g[34] = 1; + g[35] = 1; + g[40] = c0y[0]; + g[41] = c0y[1]; + g[42] = c0y[2]; + g[43] = c0y[3]; + g[48] = c0y[0] * c0y[0] + b10[0]; + g[49] = c0y[1] * c0y[1] + b10[1]; + g[50] = c0y[2] * c0y[2] + b10[2]; + g[51] = c0y[3] * c0y[3] + b10[3]; + g[52] = g[48] * (yiyj + c0y[0]) + c0y[0] * 2 * b10[0]; + g[53] = g[49] * (yiyj + c0y[1]) + c0y[1] * 2 * b10[1]; + g[54] = g[50] * (yiyj + c0y[2]) + c0y[2] * 2 * b10[2]; + g[55] = g[51] * (yiyj + c0y[3]) + c0y[3] * 2 * b10[3]; + g[44] = c0y[0] * (yiyj + c0y[0]) + b10[0]; + g[45] = c0y[1] * (yiyj + c0y[1]) + b10[1]; + g[46] = c0y[2] * (yiyj + c0y[2]) + b10[2]; + g[47] = c0y[3] * (yiyj + c0y[3]) + b10[3]; + g[36] = yiyj + c0y[0]; + g[37] = yiyj + c0y[1]; + g[38] = yiyj + c0y[2]; + g[39] = yiyj + c0y[3]; + //g[64] = w[0]; + //g[65] = w[0]; + //g[66] = w[1]; + //g[67] = w[1]; + g[72] = c0z[0] * g[64]; + g[73] = c0z[1] * g[65]; + g[74] = c0z[2] * g[66]; + g[75] = c0z[3] * g[67]; + g[80] = c0z[0] * g[72] + b10[0] * g[64]; + g[81] = c0z[1] * g[73] + b10[1] * g[65]; + g[82] = c0z[2] * g[74] + b10[2] * g[66]; + g[83] = c0z[3] * g[75] + b10[3] * g[67]; + g[84] = g[80] * (zizj + c0z[0]) + 2 * b10[0] * g[72]; + g[85] = g[81] * (zizj + c0z[1]) + 2 * b10[1] * g[73]; + g[86] = g[82] * (zizj + c0z[2]) + 2 * b10[2] * g[74]; + g[87] = g[83] * (zizj + c0z[3]) + 2 * b10[3] * g[75]; + g[76] = g[72] * (zizj + c0z[0]) + b10[0] * g[64]; + g[77] = g[73] * (zizj + c0z[1]) + b10[1] * g[65]; + g[78] = g[74] * (zizj + c0z[2]) + b10[2] * g[66]; + g[79] = g[75] * (zizj + c0z[3]) + b10[3] * g[67]; + g[68] = g[64] * (zizj + c0z[0]); + g[69] = g[65] * (zizj + c0z[1]); + g[70] = g[66] * (zizj + c0z[2]); + g[71] = g[67] * (zizj + c0z[3]); +} + +static inline void _srg0_2d4d_2000(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +{ + double *c0x = bc->c00x; + double *c0y = bc->c00y; + double *c0z = bc->c00z; + double *b10 = bc->b10; + g[0] = 1; + g[1] = 1; + g[2] = 1; + g[3] = 1; + g[4] = c0x[0]; + g[5] = c0x[1]; + g[6] = c0x[2]; + g[7] = c0x[3]; + g[8] = c0x[0] * c0x[0] + b10[0]; + g[9] = c0x[1] * c0x[1] + b10[1]; + g[10] = c0x[2] * c0x[2] + b10[2]; + g[11] = c0x[3] * c0x[3] + b10[3]; + g[12] = 1; + g[13] = 1; + g[14] = 1; + g[15] = 1; + g[16] = c0y[0]; + g[17] = c0y[1]; + g[18] = c0y[2]; + g[19] = c0y[3]; + g[20] = c0y[0] * c0y[0] + b10[0]; + g[21] = c0y[1] * c0y[1] + b10[1]; + g[22] = c0y[2] * c0y[2] + b10[2]; + g[23] = c0y[3] * c0y[3] + b10[3]; + //g[24] = w[0]; + //g[25] = w[0]; + //g[26] = w[1]; + //g[27] = w[1]; + g[28] = c0z[0] * g[24]; + g[29] = c0z[1] * g[25]; + g[30] = c0z[2] * g[26]; + g[31] = c0z[3] * g[27]; + g[32] = c0z[0] * g[28] + b10[0] * g[24]; + g[33] = c0z[1] * g[29] + b10[1] * g[25]; + g[34] = c0z[2] * g[30] + b10[2] * g[26]; + g[35] = c0z[3] * g[31] + b10[3] * g[27]; +} + +static inline void _srg0_2d4d_2001(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +{ + double *c0x = bc->c00x; + double *c0y = bc->c00y; + double *c0z = bc->c00z; + double *cpx = bc->c0px; + double *cpy = bc->c0py; + double *cpz = bc->c0pz; + double *b00 = bc->b00; + double *b10 = bc->b10; + g[0] = 1; + g[1] = 1; + g[2] = 1; + g[3] = 1; + g[4] = c0x[0]; + g[5] = c0x[1]; + g[6] = c0x[2]; + g[7] = c0x[3]; + g[8] = c0x[0] * c0x[0] + b10[0]; + g[9] = c0x[1] * c0x[1] + b10[1]; + g[10] = c0x[2] * c0x[2] + b10[2]; + g[11] = c0x[3] * c0x[3] + b10[3]; + g[12] = cpx[0]; + g[13] = cpx[1]; + g[14] = cpx[2]; + g[15] = cpx[3]; + g[16] = cpx[0] * c0x[0] + b00[0]; + g[17] = cpx[1] * c0x[1] + b00[1]; + g[18] = cpx[2] * c0x[2] + b00[2]; + g[19] = cpx[3] * c0x[3] + b00[3]; + g[20] = c0x[0] * (g[16] + b00[0]) + b10[0] * cpx[0]; + g[21] = c0x[1] * (g[17] + b00[1]) + b10[1] * cpx[1]; + g[22] = c0x[2] * (g[18] + b00[2]) + b10[2] * cpx[2]; + g[23] = c0x[3] * (g[19] + b00[3]) + b10[3] * cpx[3]; + g[24] = 1; + g[25] = 1; + g[26] = 1; + g[27] = 1; + g[28] = c0y[0]; + g[29] = c0y[1]; + g[30] = c0y[2]; + g[31] = c0y[3]; + g[32] = c0y[0] * c0y[0] + b10[0]; + g[33] = c0y[1] * c0y[1] + b10[1]; + g[34] = c0y[2] * c0y[2] + b10[2]; + g[35] = c0y[3] * c0y[3] + b10[3]; + g[36] = cpy[0]; + g[37] = cpy[1]; + g[38] = cpy[2]; + g[39] = cpy[3]; + g[40] = cpy[0] * c0y[0] + b00[0]; + g[41] = cpy[1] * c0y[1] + b00[1]; + g[42] = cpy[2] * c0y[2] + b00[2]; + g[43] = cpy[3] * c0y[3] + b00[3]; + g[44] = c0y[0] * (g[40] + b00[0]) + b10[0] * cpy[0]; + g[45] = c0y[1] * (g[41] + b00[1]) + b10[1] * cpy[1]; + g[46] = c0y[2] * (g[42] + b00[2]) + b10[2] * cpy[2]; + g[47] = c0y[3] * (g[43] + b00[3]) + b10[3] * cpy[3]; + //g[48] = w[0]; + //g[49] = w[0]; + //g[50] = w[1]; + //g[51] = w[1]; + g[52] = c0z[0] * g[48]; + g[53] = c0z[1] * g[49]; + g[54] = c0z[2] * g[50]; + g[55] = c0z[3] * g[51]; + g[56] = c0z[0] * g[52] + b10[0] * g[48]; + g[57] = c0z[1] * g[53] + b10[1] * g[49]; + g[58] = c0z[2] * g[54] + b10[2] * g[50]; + g[59] = c0z[3] * g[55] + b10[3] * g[51]; + g[60] = cpz[0] * g[48]; + g[61] = cpz[1] * g[49]; + g[62] = cpz[2] * g[50]; + g[63] = cpz[3] * g[51]; + g[64] = cpz[0] * g[52] + b00[0] * g[48]; + g[65] = cpz[1] * g[53] + b00[1] * g[49]; + g[66] = cpz[2] * g[54] + b00[2] * g[50]; + g[67] = cpz[3] * g[55] + b00[3] * g[51]; + g[68] = c0z[0] * g[64] + b10[0] * g[60] + b00[0] * g[52]; + g[69] = c0z[1] * g[65] + b10[1] * g[61] + b00[1] * g[53]; + g[70] = c0z[2] * g[66] + b10[2] * g[62] + b00[2] * g[54]; + g[71] = c0z[3] * g[67] + b10[3] * g[63] + b00[3] * g[55]; +} + +static inline void _srg0_2d4d_2010(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +{ + double *c0x = bc->c00x; + double *c0y = bc->c00y; + double *c0z = bc->c00z; + double *cpx = bc->c0px; + double *cpy = bc->c0py; + double *cpz = bc->c0pz; + double *b00 = bc->b00; + double *b10 = bc->b10; + g[0] = 1; + g[1] = 1; + g[2] = 1; + g[3] = 1; + g[4] = c0x[0]; + g[5] = c0x[1]; + g[6] = c0x[2]; + g[7] = c0x[3]; + g[8] = c0x[0] * c0x[0] + b10[0]; + g[9] = c0x[1] * c0x[1] + b10[1]; + g[10] = c0x[2] * c0x[2] + b10[2]; + g[11] = c0x[3] * c0x[3] + b10[3]; + g[12] = cpx[0]; + g[13] = cpx[1]; + g[14] = cpx[2]; + g[15] = cpx[3]; + g[16] = cpx[0] * c0x[0] + b00[0]; + g[17] = cpx[1] * c0x[1] + b00[1]; + g[18] = cpx[2] * c0x[2] + b00[2]; + g[19] = cpx[3] * c0x[3] + b00[3]; + g[20] = c0x[0] * (g[16] + b00[0]) + b10[0] * cpx[0]; + g[21] = c0x[1] * (g[17] + b00[1]) + b10[1] * cpx[1]; + g[22] = c0x[2] * (g[18] + b00[2]) + b10[2] * cpx[2]; + g[23] = c0x[3] * (g[19] + b00[3]) + b10[3] * cpx[3]; + g[24] = 1; + g[25] = 1; + g[26] = 1; + g[27] = 1; + g[28] = c0y[0]; + g[29] = c0y[1]; + g[30] = c0y[2]; + g[31] = c0y[3]; + g[32] = c0y[0] * c0y[0] + b10[0]; + g[33] = c0y[1] * c0y[1] + b10[1]; + g[34] = c0y[2] * c0y[2] + b10[2]; + g[35] = c0y[3] * c0y[3] + b10[3]; + g[36] = cpy[0]; + g[37] = cpy[1]; + g[38] = cpy[2]; + g[39] = cpy[3]; + g[40] = cpy[0] * c0y[0] + b00[0]; + g[41] = cpy[1] * c0y[1] + b00[1]; + g[42] = cpy[2] * c0y[2] + b00[2]; + g[43] = cpy[3] * c0y[3] + b00[3]; + g[44] = c0y[0] * (g[40] + b00[0]) + b10[0] * cpy[0]; + g[45] = c0y[1] * (g[41] + b00[1]) + b10[1] * cpy[1]; + g[46] = c0y[2] * (g[42] + b00[2]) + b10[2] * cpy[2]; + g[47] = c0y[3] * (g[43] + b00[3]) + b10[3] * cpy[3]; + //g[48] = w[0]; + //g[49] = w[0]; + //g[50] = w[1]; + //g[51] = w[1]; + g[52] = c0z[0] * g[48]; + g[53] = c0z[1] * g[49]; + g[54] = c0z[2] * g[50]; + g[55] = c0z[3] * g[51]; + g[56] = c0z[0] * g[52] + b10[0] * g[48]; + g[57] = c0z[1] * g[53] + b10[1] * g[49]; + g[58] = c0z[2] * g[54] + b10[2] * g[50]; + g[59] = c0z[3] * g[55] + b10[3] * g[51]; + g[60] = cpz[0] * g[48]; + g[61] = cpz[1] * g[49]; + g[62] = cpz[2] * g[50]; + g[63] = cpz[3] * g[51]; + g[64] = cpz[0] * g[52] + b00[0] * g[48]; + g[65] = cpz[1] * g[53] + b00[1] * g[49]; + g[66] = cpz[2] * g[54] + b00[2] * g[50]; + g[67] = cpz[3] * g[55] + b00[3] * g[51]; + g[68] = c0z[0] * g[64] + b10[0] * g[60] + b00[0] * g[52]; + g[69] = c0z[1] * g[65] + b10[1] * g[61] + b00[1] * g[53]; + g[70] = c0z[2] * g[66] + b10[2] * g[62] + b00[2] * g[54]; + g[71] = c0z[3] * g[67] + b10[3] * g[63] + b00[3] * g[55]; +} + +static inline void _srg0_2d4d_2100(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +{ + double *c0x = bc->c00x; + double *c0y = bc->c00y; + double *c0z = bc->c00z; + double *b10 = bc->b10; + double xixj = envs->rirj[0]; + double yiyj = envs->rirj[1]; + double zizj = envs->rirj[2]; + g[0] = 1; + g[1] = 1; + g[2] = 1; + g[3] = 1; + g[4] = c0x[0]; + g[5] = c0x[1]; + g[6] = c0x[2]; + g[7] = c0x[3]; + g[8] = c0x[0] * c0x[0] + b10[0]; + g[9] = c0x[1] * c0x[1] + b10[1]; + g[10] = c0x[2] * c0x[2] + b10[2]; + g[11] = c0x[3] * c0x[3] + b10[3]; + g[24] = g[8] * (xixj + c0x[0]) + c0x[0] * 2 * b10[0]; + g[25] = g[9] * (xixj + c0x[1]) + c0x[1] * 2 * b10[1]; + g[26] = g[10] * (xixj + c0x[2]) + c0x[2] * 2 * b10[2]; + g[27] = g[11] * (xixj + c0x[3]) + c0x[3] * 2 * b10[3]; + g[20] = c0x[0] * (xixj + c0x[0]) + b10[0]; + g[21] = c0x[1] * (xixj + c0x[1]) + b10[1]; + g[22] = c0x[2] * (xixj + c0x[2]) + b10[2]; + g[23] = c0x[3] * (xixj + c0x[3]) + b10[3]; + g[16] = xixj + c0x[0]; + g[17] = xixj + c0x[1]; + g[18] = xixj + c0x[2]; + g[19] = xixj + c0x[3]; + g[32] = 1; + g[33] = 1; + g[34] = 1; + g[35] = 1; + g[36] = c0y[0]; + g[37] = c0y[1]; + g[38] = c0y[2]; + g[39] = c0y[3]; + g[40] = c0y[0] * c0y[0] + b10[0]; + g[41] = c0y[1] * c0y[1] + b10[1]; + g[42] = c0y[2] * c0y[2] + b10[2]; + g[43] = c0y[3] * c0y[3] + b10[3]; + g[56] = g[40] * (yiyj + c0y[0]) + c0y[0] * 2 * b10[0]; + g[57] = g[41] * (yiyj + c0y[1]) + c0y[1] * 2 * b10[1]; + g[58] = g[42] * (yiyj + c0y[2]) + c0y[2] * 2 * b10[2]; + g[59] = g[43] * (yiyj + c0y[3]) + c0y[3] * 2 * b10[3]; + g[52] = c0y[0] * (yiyj + c0y[0]) + b10[0]; + g[53] = c0y[1] * (yiyj + c0y[1]) + b10[1]; + g[54] = c0y[2] * (yiyj + c0y[2]) + b10[2]; + g[55] = c0y[3] * (yiyj + c0y[3]) + b10[3]; + g[48] = yiyj + c0y[0]; + g[49] = yiyj + c0y[1]; + g[50] = yiyj + c0y[2]; + g[51] = yiyj + c0y[3]; + //g[64] = w[0]; + //g[65] = w[0]; + //g[66] = w[1]; + //g[67] = w[1]; + g[68] = c0z[0] * g[64]; + g[69] = c0z[1] * g[65]; + g[70] = c0z[2] * g[66]; + g[71] = c0z[3] * g[67]; + g[72] = c0z[0] * g[68] + b10[0] * g[64]; + g[73] = c0z[1] * g[69] + b10[1] * g[65]; + g[74] = c0z[2] * g[70] + b10[2] * g[66]; + g[75] = c0z[3] * g[71] + b10[3] * g[67]; + g[88] = g[72] * (zizj + c0z[0]) + 2 * b10[0] * g[68]; + g[89] = g[73] * (zizj + c0z[1]) + 2 * b10[1] * g[69]; + g[90] = g[74] * (zizj + c0z[2]) + 2 * b10[2] * g[70]; + g[91] = g[75] * (zizj + c0z[3]) + 2 * b10[3] * g[71]; + g[84] = g[68] * (zizj + c0z[0]) + b10[0] * g[64]; + g[85] = g[69] * (zizj + c0z[1]) + b10[1] * g[65]; + g[86] = g[70] * (zizj + c0z[2]) + b10[2] * g[66]; + g[87] = g[71] * (zizj + c0z[3]) + b10[3] * g[67]; + g[80] = g[64] * (zizj + c0z[0]); + g[81] = g[65] * (zizj + c0z[1]); + g[82] = g[66] * (zizj + c0z[2]); + g[83] = g[67] * (zizj + c0z[3]); +} + +static inline void _srg0_2d4d_3000(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +{ + double *c0x = bc->c00x; + double *c0y = bc->c00y; + double *c0z = bc->c00z; + double *b10 = bc->b10; + g[0] = 1; + g[1] = 1; + g[2] = 1; + g[3] = 1; + g[4] = c0x[0]; + g[5] = c0x[1]; + g[6] = c0x[2]; + g[7] = c0x[3]; + g[8] = c0x[0] * c0x[0] + b10[0]; + g[9] = c0x[1] * c0x[1] + b10[1]; + g[10] = c0x[2] * c0x[2] + b10[2]; + g[11] = c0x[3] * c0x[3] + b10[3]; + g[12] = c0x[0] * (g[8] + 2 * b10[0]); + g[13] = c0x[1] * (g[9] + 2 * b10[1]); + g[14] = c0x[2] * (g[10] + 2 * b10[2]); + g[15] = c0x[3] * (g[11] + 2 * b10[3]); + g[16] = 1; + g[17] = 1; + g[18] = 1; + g[19] = 1; + g[20] = c0y[0]; + g[21] = c0y[1]; + g[22] = c0y[2]; + g[23] = c0y[3]; + g[24] = c0y[0] * c0y[0] + b10[0]; + g[25] = c0y[1] * c0y[1] + b10[1]; + g[26] = c0y[2] * c0y[2] + b10[2]; + g[27] = c0y[3] * c0y[3] + b10[3]; + g[28] = c0y[0] * (g[24] + 2 * b10[0]); + g[29] = c0y[1] * (g[25] + 2 * b10[1]); + g[30] = c0y[2] * (g[26] + 2 * b10[2]); + g[31] = c0y[3] * (g[27] + 2 * b10[3]); + //g[32] = w[0]; + //g[33] = w[0]; + //g[34] = w[1]; + //g[35] = w[1]; + g[36] = c0z[0] * g[32]; + g[37] = c0z[1] * g[33]; + g[38] = c0z[2] * g[34]; + g[39] = c0z[3] * g[35]; + g[40] = c0z[0] * g[36] + b10[0] * g[32]; + g[41] = c0z[1] * g[37] + b10[1] * g[33]; + g[42] = c0z[2] * g[38] + b10[2] * g[34]; + g[43] = c0z[3] * g[39] + b10[3] * g[35]; + g[44] = c0z[0] * g[40] + 2 * b10[0] * g[36]; + g[45] = c0z[1] * g[41] + 2 * b10[1] * g[37]; + g[46] = c0z[2] * g[42] + 2 * b10[2] * g[38]; + g[47] = c0z[3] * g[43] + 2 * b10[3] * g[39]; +} + +void CINTsrg0_2e_2d4d_unrolled(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +{ + int type_ijkl = ((envs->li_ceil << 6) | (envs->lj_ceil << 4) | + (envs->lk_ceil << 2) | (envs->ll_ceil)); + switch (type_ijkl) { + case 0b00000000: _srg0_2d4d_0000(g, bc, envs); return; + case 0b00000001: _srg0_2d4d_0001(g, bc, envs); return; + case 0b00000010: _srg0_2d4d_0002(g, bc, envs); return; + case 0b00000011: _srg0_2d4d_0003(g, bc, envs); return; + case 0b00000100: _srg0_2d4d_0010(g, bc, envs); return; + case 0b00000101: _srg0_2d4d_0011(g, bc, envs); return; + case 0b00000110: _srg0_2d4d_0012(g, bc, envs); return; + case 0b00001000: _srg0_2d4d_0020(g, bc, envs); return; + case 0b00001001: _srg0_2d4d_0021(g, bc, envs); return; + case 0b00001100: _srg0_2d4d_0030(g, bc, envs); return; + case 0b00010000: _srg0_2d4d_0100(g, bc, envs); return; + case 0b00010001: _srg0_2d4d_0101(g, bc, envs); return; + case 0b00010010: _srg0_2d4d_0102(g, bc, envs); return; + case 0b00010100: _srg0_2d4d_0110(g, bc, envs); return; + case 0b00010101: _srg0_2d4d_0111(g, bc, envs); return; + case 0b00011000: _srg0_2d4d_0120(g, bc, envs); return; + case 0b00100000: _srg0_2d4d_0200(g, bc, envs); return; + case 0b00100001: _srg0_2d4d_0201(g, bc, envs); return; + case 0b00100100: _srg0_2d4d_0210(g, bc, envs); return; + case 0b00110000: _srg0_2d4d_0300(g, bc, envs); return; + case 0b01000000: _srg0_2d4d_1000(g, bc, envs); return; + case 0b01000001: _srg0_2d4d_1001(g, bc, envs); return; + case 0b01000010: _srg0_2d4d_1002(g, bc, envs); return; + case 0b01000100: _srg0_2d4d_1010(g, bc, envs); return; + case 0b01000101: _srg0_2d4d_1011(g, bc, envs); return; + case 0b01001000: _srg0_2d4d_1020(g, bc, envs); return; + case 0b01010000: _srg0_2d4d_1100(g, bc, envs); return; + case 0b01010001: _srg0_2d4d_1101(g, bc, envs); return; + case 0b01010100: _srg0_2d4d_1110(g, bc, envs); return; + case 0b01100000: _srg0_2d4d_1200(g, bc, envs); return; + case 0b10000000: _srg0_2d4d_2000(g, bc, envs); return; + case 0b10000001: _srg0_2d4d_2001(g, bc, envs); return; + case 0b10000100: _srg0_2d4d_2010(g, bc, envs); return; + case 0b10010000: _srg0_2d4d_2100(g, bc, envs); return; + case 0b11000000: _srg0_2d4d_3000(g, bc, envs); return; + } + fprintf(stderr, "Dimension error for CINTg0_2e_lj2d4d: iklj = %d %d %d %d", + (int)envs->li_ceil, (int)envs->lk_ceil, + (int)envs->ll_ceil, (int)envs->lj_ceil); +} + +void CINTg0_2e_lj2d4d(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +{ + CINTg0_2e_2d(g, bc, envs); + CINTg0_lj2d_4d(g, envs); +} + +void CINTg0_2e_kj2d4d(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +{ + CINTg0_2e_2d(g, bc, envs); + CINTg0_kj2d_4d(g, envs); +} +void CINTg0_2e_ik2d4d(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +{ + CINTg0_2e_2d(g, bc, envs); + CINTg0_ik2d_4d(g, envs); +} +void CINTg0_2e_il2d4d(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +{ + CINTg0_2e_2d(g, bc, envs); + CINTg0_il2d_4d(g, envs); +} + +/* + * g[i,k,l,j] = < ik | lj > = ( i j | k l ) + */ +FINT CINTg0_2e(double *g, double *rij, double *rkl, double cutoff, CINTEnvVars *envs) +{ + FINT irys; + FINT nroots = envs->nrys_roots; + double aij = envs->ai[0] + envs->aj[0]; + double akl = envs->ak[0] + envs->al[0]; + double a0, a1, fac1, x; + double u[MXRYSROOTS]; + double *w = g + envs->g_size * 2; // ~ gz + double xij_kl = rij[0] - rkl[0]; + double yij_kl = rij[1] - rkl[1]; + double zij_kl = rij[2] - rkl[2]; + double rr = xij_kl * xij_kl + yij_kl * yij_kl + zij_kl * zij_kl; + + a1 = aij * akl; + a0 = a1 / (aij + akl); + fac1 = sqrt(a0 / (a1 * a1 * a1)) * envs->fac[0]; + x = a0 * rr; + const double omega = envs->env[PTR_RANGE_OMEGA]; + double theta = 0; + if (omega == 0.) { + CINTrys_roots(nroots, x, u, w); + } else if (omega < 0.) { + // short-range part of range-separated Coulomb + theta = omega * omega / (omega * omega + a0); + // very small erfc() leads to ~0 weights. They can cause + // numerical issue in sr_rys_roots. + if (theta * x > cutoff || theta * x > EXPCUTOFF_SR) { + return 0; + } + int rorder = envs->rys_order; + if (rorder == nroots) { + CINTsr_rys_roots(nroots, x, sqrt(theta), u, w); + } else { + double sqrt_theta = -sqrt(theta); + CINTrys_roots(rorder, x, u, w); + CINTrys_roots(rorder, theta*x, u+rorder, w+rorder); + if (envs->g_size == 2) { + g[0] = 1; + g[1] = 1; + g[2] = 1; + g[3] = 1; + g[4] *= fac1; + g[5] *= fac1 * sqrt_theta; + return 1; + } + for (irys = rorder; irys < nroots; irys++) { + double ut = u[irys] * theta; + u[irys] = ut / (u[irys]+1.-ut); + w[irys] *= sqrt_theta; + } + } + } else { // omega > 0. + // long-range part of range-separated Coulomb + theta = omega * omega / (omega * omega + a0); + x *= theta; + fac1 *= sqrt(theta); + CINTrys_roots(nroots, x, u, w); + /* u[:] = tau^2 / (1 - tau^2) + * omega^2u^2 = a0 * tau^2 / (theta^-1 - tau^2) + * transform u[:] to theta^-1 tau^2 / (theta^-1 - tau^2) + * so the rest code can be reused. + */ + for (irys = 0; irys < nroots; irys++) { + double ut = u[irys] * theta; + u[irys] = ut / (u[irys]+1.-ut); + } + } + if (envs->g_size == 1) { + g[0] = 1; + g[1] = 1; + g[2] *= fac1; + return 1; + } + + double u2, tmp1, tmp2, tmp3, tmp4, tmp5; + double rijrx = rij[0] - envs->rx_in_rijrx[0]; + double rijry = rij[1] - envs->rx_in_rijrx[1]; + double rijrz = rij[2] - envs->rx_in_rijrx[2]; + double rklrx = rkl[0] - envs->rx_in_rklrx[0]; + double rklry = rkl[1] - envs->rx_in_rklrx[1]; + double rklrz = rkl[2] - envs->rx_in_rklrx[2]; + Rys2eT bc; + double *b00 = bc.b00; + double *b10 = bc.b10; + double *b01 = bc.b01; + double *c00x = bc.c00x; + double *c00y = bc.c00y; + double *c00z = bc.c00z; + double *c0px = bc.c0px; + double *c0py = bc.c0py; + double *c0pz = bc.c0pz; + + for (irys = 0; irys < nroots; irys++) { + /* + *u(irys) = t2/(1-t2) + *t2 = u(irys)/(1+u(irys)) + *u2 = aij*akl/(aij+akl)*t2/(1-t2) + */ + u2 = a0 * u[irys]; + tmp4 = .5 / (u2 * (aij + akl) + a1); + tmp5 = u2 * tmp4; + tmp1 = 2. * tmp5; + tmp2 = tmp1 * akl; + tmp3 = tmp1 * aij; + b00[irys] = tmp5; + b10[irys] = tmp5 + tmp4 * akl; + b01[irys] = tmp5 + tmp4 * aij; + c00x[irys] = rijrx - tmp2 * xij_kl; + c00y[irys] = rijry - tmp2 * yij_kl; + c00z[irys] = rijrz - tmp2 * zij_kl; + c0px[irys] = rklrx + tmp3 * xij_kl; + c0py[irys] = rklry + tmp3 * yij_kl; + c0pz[irys] = rklrz + tmp3 * zij_kl; + w[irys] *= fac1; + } + + (*envs->f_g0_2d4d)(g, &bc, envs); + + return 1; +} + +/* + * ( \nabla i j | kl ) + */ +void CINTnabla1i_2e(double *f, const double *g, + const FINT li, const FINT lj, const FINT lk, const FINT ll, + const CINTEnvVars *envs) +{ + FINT i, j, k, l, n, ptr; + const FINT di = envs->g_stride_i; + const FINT dk = envs->g_stride_k; + const FINT dl = envs->g_stride_l; + const FINT dj = envs->g_stride_j; + const FINT nroots = envs->nrys_roots; + const double ai2 = -2 * envs->ai[0]; + DEF_GXYZ(const double, g, gx, gy, gz); + DEF_GXYZ(double, f, fx, fy, fz); + + const double *p1x = gx - di; + const double *p1y = gy - di; + const double *p1z = gz - di; + const double *p2x = gx + di; + const double *p2y = gy + di; + const double *p2z = gz + di; + for (j = 0; j <= lj; j++) + for (l = 0; l <= ll; l++) + for (k = 0; k <= lk; k++) { + ptr = dj * j + dl * l + dk * k; + //f(...,0,...) = -2*ai*g(...,1,...) + for (n = ptr; n < ptr+nroots; n++) { + fx[n] = ai2 * p2x[n]; + fy[n] = ai2 * p2y[n]; + fz[n] = ai2 * p2z[n]; + } + ptr += di; + //f(...,i,...) = i*g(...,i-1,...)-2*ai*g(...,i+1,...) + for (i = 1; i <= li; i++) { + for (n = ptr; n < ptr+nroots; n++) { + fx[n] = i*p1x[n] + ai2*p2x[n]; + fy[n] = i*p1y[n] + ai2*p2y[n]; + fz[n] = i*p1z[n] + ai2*p2z[n]; + } + ptr += di; + } + } +} + +/* + * ( i \nabla j | kl ) + */ +void CINTnabla1j_2e(double *f, const double *g, + const FINT li, const FINT lj, const FINT lk, const FINT ll, + const CINTEnvVars *envs) +{ + FINT i, j, k, l, n, ptr; + const FINT di = envs->g_stride_i; + const FINT dk = envs->g_stride_k; + const FINT dl = envs->g_stride_l; + const FINT dj = envs->g_stride_j; + const FINT nroots = envs->nrys_roots; + const double aj2 = -2 * envs->aj[0]; + DEF_GXYZ(const double, g, gx, gy, gz); + DEF_GXYZ(double, f, fx, fy, fz); + + const double *p1x = gx - dj; + const double *p1y = gy - dj; + const double *p1z = gz - dj; + const double *p2x = gx + dj; + const double *p2y = gy + dj; + const double *p2z = gz + dj; + //f(...,0,...) = -2*aj*g(...,1,...) + for (l = 0; l <= ll; l++) { + for (k = 0; k <= lk; k++) { + ptr = dl * l + dk * k; + for (i = 0; i <= li; i++) { + for (n = ptr; n < ptr+nroots; n++) { + fx[n] = aj2 * p2x[n]; + fy[n] = aj2 * p2y[n]; + fz[n] = aj2 * p2z[n]; + } + ptr += di; + } + } } + //f(...,j,...) = j*g(...,j-1,...)-2*aj*g(...,j+1,...) + for (j = 1; j <= lj; j++) { + for (l = 0; l <= ll; l++) { + for (k = 0; k <= lk; k++) { + ptr = dj * j + dl * l + dk * k; + for (i = 0; i <= li; i++) { + for (n = ptr; n < ptr+nroots; n++) { + fx[n] = j*p1x[n] + aj2*p2x[n]; + fy[n] = j*p1y[n] + aj2*p2y[n]; + fz[n] = j*p1z[n] + aj2*p2z[n]; + } + ptr += di; + } + } } + } +} + +/* + * ( ij | \nabla k l ) + */ +void CINTnabla1k_2e(double *f, const double *g, + const FINT li, const FINT lj, const FINT lk, const FINT ll, + const CINTEnvVars *envs) +{ + FINT i, j, k, l, n, ptr; + const FINT di = envs->g_stride_i; + const FINT dk = envs->g_stride_k; + const FINT dl = envs->g_stride_l; + const FINT dj = envs->g_stride_j; + const FINT nroots = envs->nrys_roots; + const double ak2 = -2 * envs->ak[0]; + DEF_GXYZ(const double, g, gx, gy, gz); + DEF_GXYZ(double, f, fx, fy, fz); + + const double *p1x = gx - dk; + const double *p1y = gy - dk; + const double *p1z = gz - dk; + const double *p2x = gx + dk; + const double *p2y = gy + dk; + const double *p2z = gz + dk; + for (j = 0; j <= lj; j++) + for (l = 0; l <= ll; l++) { + ptr = dj * j + dl * l; + //f(...,0,...) = -2*ak*g(...,1,...) + for (i = 0; i <= li; i++) { + for (n = ptr; n < ptr+nroots; n++) { + fx[n] = ak2 * p2x[n]; + fy[n] = ak2 * p2y[n]; + fz[n] = ak2 * p2z[n]; + } + ptr += di; + } + //f(...,k,...) = k*g(...,k-1,...)-2*ak*g(...,k+1,...) + for (k = 1; k <= lk; k++) { + ptr = dj * j + dl * l + dk * k; + for (i = 0; i <= li; i++) { + for (n = ptr; n < ptr+nroots; n++) { + fx[n] = k*p1x[n] + ak2*p2x[n]; + fy[n] = k*p1y[n] + ak2*p2y[n]; + fz[n] = k*p1z[n] + ak2*p2z[n]; + } + ptr += di; + } + } + } +} + +/* + * ( ij | k \nabla l ) + */ +void CINTnabla1l_2e(double *f, const double *g, + const FINT li, const FINT lj, const FINT lk, const FINT ll, + const CINTEnvVars *envs) +{ + FINT i, j, k, l, n, ptr; + const FINT di = envs->g_stride_i; + const FINT dk = envs->g_stride_k; + const FINT dl = envs->g_stride_l; + const FINT dj = envs->g_stride_j; + const FINT nroots = envs->nrys_roots; + const double al2 = -2 * envs->al[0]; + DEF_GXYZ(const double, g, gx, gy, gz); + DEF_GXYZ(double, f, fx, fy, fz); + + const double *p1x = gx - dl; + const double *p1y = gy - dl; + const double *p1z = gz - dl; + const double *p2x = gx + dl; + const double *p2y = gy + dl; + const double *p2z = gz + dl; + for (j = 0; j <= lj; j++) { + //f(...,0,...) = -2*al*g(...,1,...) + for (k = 0; k <= lk; k++) { + ptr = dj * j + dk * k; + for (i = 0; i <= li; i++) { + for (n = ptr; n < ptr+nroots; n++) { + fx[n] = al2 * p2x[n]; + fy[n] = al2 * p2y[n]; + fz[n] = al2 * p2z[n]; + } + ptr += di; + } + } + //f(...,l,...) = l*g(...,l-1,...)-2*al*g(...,l+1,...) + for (l = 1; l <= ll; l++) { + for (k = 0; k <= lk; k++) { + ptr = dj * j + dl * l + dk * k; + for (i = 0; i <= li; i++, ptr += di) { + for (n = ptr; n < ptr+nroots; n++) { + fx[n] = l*p1x[n] + al2*p2x[n]; + fy[n] = l*p1y[n] + al2*p2y[n]; + fz[n] = l*p1z[n] + al2*p2z[n]; + } } + } + } + } +} + +/* + * ( x^1 i j | kl ) + * ri is the shift from the center R_O to the center of |i> + * r - R_O = (r-R_i) + ri, ri = R_i - R_O + */ +void CINTx1i_2e(double *f, const double *g, const double *ri, + const FINT li, const FINT lj, const FINT lk, const FINT ll, + const CINTEnvVars *envs) +{ + FINT i, j, k, l, n, ptr; + const FINT di = envs->g_stride_i; + const FINT dk = envs->g_stride_k; + const FINT dl = envs->g_stride_l; + const FINT dj = envs->g_stride_j; + const FINT nroots = envs->nrys_roots; + DEF_GXYZ(const double, g, gx, gy, gz); + DEF_GXYZ(double, f, fx, fy, fz); + + const double *p1x = gx + di; + const double *p1y = gy + di; + const double *p1z = gz + di; + for (j = 0; j <= lj; j++) + for (l = 0; l <= ll; l++) { + for (k = 0; k <= lk; k++) { + //f(...,0:li,...) = g(...,1:li+1,...) + ri(1)*g(...,0:li,...) + ptr = dj * j + dl * l + dk * k; + for (i = 0; i <= li; i++) { + for (n = ptr; n < ptr+nroots; n++) { + fx[n] = p1x[n] + ri[0] * gx[n]; + fy[n] = p1y[n] + ri[1] * gy[n]; + fz[n] = p1z[n] + ri[2] * gz[n]; + } + ptr += di; + } + } } +} + +/* + * ( i x^1 j | kl ) + */ +void CINTx1j_2e(double *f, const double *g, const double *rj, + const FINT li, const FINT lj, const FINT lk, const FINT ll, + const CINTEnvVars *envs) +{ + FINT i, j, k, l, n, ptr; + const FINT di = envs->g_stride_i; + const FINT dk = envs->g_stride_k; + const FINT dl = envs->g_stride_l; + const FINT dj = envs->g_stride_j; + const FINT nroots = envs->nrys_roots; + DEF_GXYZ(const double, g, gx, gy, gz); + DEF_GXYZ(double, f, fx, fy, fz); + + const double *p1x = gx + dj; + const double *p1y = gy + dj; + const double *p1z = gz + dj; + for (j = 0; j <= lj; j++) + for (l = 0; l <= ll; l++) { + for (k = 0; k <= lk; k++) { + // f(...,0:lj,...) = g(...,1:lj+1,...) + rj(1)*g(...,0:lj,...) + ptr = dj * j + dl * l + dk * k; + for (i = 0; i <= li; i++) { + for (n = ptr; n < ptr+nroots; n++) { + fx[n] = p1x[n] + rj[0] * gx[n]; + fy[n] = p1y[n] + rj[1] * gy[n]; + fz[n] = p1z[n] + rj[2] * gz[n]; + } + ptr += di; + } + } } +} + +/* + * ( ij | x^1 k l ) + */ +void CINTx1k_2e(double *f, const double *g, const double *rk, + const FINT li, const FINT lj, const FINT lk, const FINT ll, + const CINTEnvVars *envs) +{ + FINT i, j, k, l, n, ptr; + const FINT di = envs->g_stride_i; + const FINT dk = envs->g_stride_k; + const FINT dl = envs->g_stride_l; + const FINT dj = envs->g_stride_j; + const FINT nroots = envs->nrys_roots; + DEF_GXYZ(const double, g, gx, gy, gz); + DEF_GXYZ(double, f, fx, fy, fz); + + const double *p1x = gx + dk; + const double *p1y = gy + dk; + const double *p1z = gz + dk; + for (j = 0; j <= lj; j++) + for (l = 0; l <= ll; l++) { + for (k = 0; k <= lk; k++) { + // f(...,0:lk,...) = g(...,1:lk+1,...) + rk(1)*g(...,0:lk,...) + ptr = dj * j + dl * l + dk * k; + for (i = 0; i <= li; i++) { + for (n = ptr; n < ptr+nroots; n++) { + fx[n] = p1x[n] + rk[0] * gx[n]; + fy[n] = p1y[n] + rk[1] * gy[n]; + fz[n] = p1z[n] + rk[2] * gz[n]; + } + ptr += di; + } + } } +} + +/* + * ( i j | x^1 kl ) + */ +void CINTx1l_2e(double *f, const double *g, const double *rl, + const FINT li, const FINT lj, const FINT lk, const FINT ll, + const CINTEnvVars *envs) +{ + FINT i, j, k, l, n, ptr; + const FINT di = envs->g_stride_i; + const FINT dk = envs->g_stride_k; + const FINT dl = envs->g_stride_l; + const FINT dj = envs->g_stride_j; + const FINT nroots = envs->nrys_roots; + DEF_GXYZ(const double, g, gx, gy, gz); + DEF_GXYZ(double, f, fx, fy, fz); + + const double *p1x = gx + dl; + const double *p1y = gy + dl; + const double *p1z = gz + dl; + for (j = 0; j <= lj; j++) + for (l = 0; l <= ll; l++) { + for (k = 0; k <= lk; k++) { + // f(...,0:ll,...) = g(...,1:ll+1,...) + rl(1)*g(...,0:ll,...) + ptr = dj * j + dl * l + dk * k; + for (i = 0; i <= li; i++) { + for (n = ptr; n < ptr+nroots; n++) { + fx[n] = p1x[n] + rl[0] * gx[n]; + fy[n] = p1y[n] + rl[1] * gy[n]; + fz[n] = p1z[n] + rl[2] * gz[n]; + } + ptr += di; + } + } } +} + +/* + * Copyright (C) 2013- Qiming Sun + * + * basic cGTO integrals + */ + +#include +#include +#include +#include + +#define gctrg gout +#define gctrm gctr +#define mempty empty +#define m_ctr n_comp +#define ALIAS_ADDR_IF_EQUAL(x, y) \ + if (y##_ctr == 1) { \ + gctr##x = gctr##y; \ + x##empty = y##empty; \ + } else { \ + gctr##x = g1; \ + g1 += len##x; \ + } + +#define PRIM2CTR(ctrsymb, gp, ngp) \ + if (ctrsymb##_ctr > 1) {\ + if (*ctrsymb##empty) { \ + CINTprim_to_ctr_0(gctr##ctrsymb, gp, c##ctrsymb+ctrsymb##p, \ + ngp, ctrsymb##_prim, ctrsymb##_ctr, \ + non0ctr##ctrsymb[ctrsymb##p], \ + non0idx##ctrsymb+ctrsymb##p*ctrsymb##_ctr); \ + } else { \ + CINTprim_to_ctr_1(gctr##ctrsymb, gp, c##ctrsymb+ctrsymb##p, \ + ngp, ctrsymb##_prim, ctrsymb##_ctr, \ + non0ctr##ctrsymb[ctrsymb##p], \ + non0idx##ctrsymb+ctrsymb##p*ctrsymb##_ctr); \ + } \ + } \ + *ctrsymb##empty = 0 + +#define TRANSPOSE(a) \ + if (*empty) { \ + CINTdmat_transpose(gctr, a, nf*nc, n_comp); \ + *empty = 0; \ + } else { \ + CINTdplus_transpose(gctr, a, nf*nc, n_comp); \ + } \ + +FINT CINT2e_loop_nopt(double *gctr, CINTEnvVars *envs, double *cache, FINT *empty) +{ + /* COMMON_ENVS_AND_DECLARE */ + FINT *shls = envs->shls; + FINT *bas = envs->bas; + double *env = envs->env; + FINT i_sh = shls[0]; + FINT j_sh = shls[1]; + FINT k_sh = shls[2]; + FINT l_sh = shls[3]; + FINT i_ctr = envs->x_ctr[0]; + FINT j_ctr = envs->x_ctr[1]; + FINT k_ctr = envs->x_ctr[2]; + FINT l_ctr = envs->x_ctr[3]; + FINT i_prim = bas(NPRIM_OF, i_sh); + FINT j_prim = bas(NPRIM_OF, j_sh); + FINT k_prim = bas(NPRIM_OF, k_sh); + FINT l_prim = bas(NPRIM_OF, l_sh); + //double *ri = envs->ri; + //double *rj = envs->rj; + double *rk = envs->rk; + double *rl = envs->rl; + double *ai = env + bas(PTR_EXP, i_sh); + double *aj = env + bas(PTR_EXP, j_sh); + double *ak = env + bas(PTR_EXP, k_sh); + double *al = env + bas(PTR_EXP, l_sh); + double *ci = env + bas(PTR_COEFF, i_sh); + double *cj = env + bas(PTR_COEFF, j_sh); + double *ck = env + bas(PTR_COEFF, k_sh); + double *cl = env + bas(PTR_COEFF, l_sh); + double expcutoff = envs->expcutoff; + double rr_ij = SQUARE(envs->rirj); + double rr_kl = SQUARE(envs->rkrl); + double *log_maxci, *log_maxcj, *log_maxck, *log_maxcl; + PairData *pdata_base, *pdata_ij; + MALLOC_INSTACK(log_maxci, i_prim+j_prim+k_prim+l_prim); + MALLOC_INSTACK(pdata_base, i_prim*j_prim); + log_maxcj = log_maxci + i_prim; + log_maxck = log_maxcj + j_prim; + log_maxcl = log_maxck + k_prim; + CINTOpt_log_max_pgto_coeff(log_maxci, ci, i_prim, i_ctr); + CINTOpt_log_max_pgto_coeff(log_maxcj, cj, j_prim, j_ctr); + if (CINTset_pairdata(pdata_base, ai, aj, envs->ri, envs->rj, + log_maxci, log_maxcj, envs->li_ceil, envs->lj_ceil, + i_prim, j_prim, rr_ij, expcutoff, env)) { + return 0; + } + CINTOpt_log_max_pgto_coeff(log_maxck, ck, k_prim, k_ctr); + CINTOpt_log_max_pgto_coeff(log_maxcl, cl, l_prim, l_ctr); + + FINT n_comp = envs->ncomp_e1 * envs->ncomp_e2 * envs->ncomp_tensor; + size_t nf = envs->nf; + double fac1i, fac1j, fac1k, fac1l; + FINT ip, jp, kp, lp; + FINT _empty[5] = {1, 1, 1, 1, 1}; + FINT *iempty = _empty + 0; + FINT *jempty = _empty + 1; + FINT *kempty = _empty + 2; + FINT *lempty = _empty + 3; + FINT *gempty = _empty + 4; + /* COMMON_ENVS_AND_DECLARE end */ + + int lkl = envs->lk_ceil + envs->ll_ceil; + double akl, ekl, expijkl, ccekl, log_rr_kl, eijcutoff, cutoff; + double rkl[3]; + double *rij; + akl = ak[k_prim-1] + al[l_prim-1]; + log_rr_kl = 1.7 - 1.5 * approx_log(akl); + double omega = env[PTR_RANGE_OMEGA]; + if (omega < 0) { + // Normally the factor + // (aj*d/aij+theta*R)^li * (ai*d/aij+theta*R)^lj * pi^1.5/aij^{(li+lj+3)/2} + // is a good approximation for polynomial parts in SR-ERIs. + // <~ (aj*d/aij+theta*R)^li * (ai*d/aij+theta*R)^lj * (pi/aij)^1.5 + // <~ (d+theta*R)^li * (d+theta*R)^lj * (pi/aij)^1.5 + if (envs->rys_order > 1) { + double r_guess = 8.; + double omega2 = omega * omega; + int lij = envs->li_ceil + envs->lj_ceil; + if (lij > 0) { + double aij = ai[i_prim-1] + aj[j_prim-1]; + double dist_ij = sqrt(rr_ij); + double theta = omega2 / (omega2 + aij); + expcutoff += lij * approx_log( + (dist_ij+theta*r_guess+1.)/(dist_ij+1.)); + } + if (lkl > 0) { + double theta = omega2 / (omega2 + akl); + log_rr_kl += lkl * approx_log( + sqrt(rr_kl) + theta*r_guess + 1.); + } + } + } else { + if (lkl > 0) { + log_rr_kl += lkl * approx_log(sqrt(rr_kl) + 1.); + } + } + + FINT *idx; + MALLOC_INSTACK(idx, nf * 3); + CINTg2e_index_xyz(idx, envs); + + FINT *non0ctri, *non0ctrj, *non0ctrk, *non0ctrl; + FINT *non0idxi, *non0idxj, *non0idxk, *non0idxl; + MALLOC_INSTACK(non0ctri, i_prim+j_prim+k_prim+l_prim+i_prim*i_ctr+j_prim*j_ctr+k_prim*k_ctr+l_prim*l_ctr); + non0ctrj = non0ctri + i_prim; + non0ctrk = non0ctrj + j_prim; + non0ctrl = non0ctrk + k_prim; + non0idxi = non0ctrl + l_prim; + non0idxj = non0idxi + i_prim*i_ctr; + non0idxk = non0idxj + j_prim*j_ctr; + non0idxl = non0idxk + k_prim*k_ctr; + CINTOpt_non0coeff_byshell(non0idxi, non0ctri, ci, i_prim, i_ctr); + CINTOpt_non0coeff_byshell(non0idxj, non0ctrj, cj, j_prim, j_ctr); + CINTOpt_non0coeff_byshell(non0idxk, non0ctrk, ck, k_prim, k_ctr); + CINTOpt_non0coeff_byshell(non0idxl, non0ctrl, cl, l_prim, l_ctr); + + FINT nc = i_ctr * j_ctr * k_ctr * l_ctr; + // (irys,i,j,k,l,coord,0:1); +1 for nabla-r12 + size_t leng = envs->g_size * 3 * ((1<gbits)+1); + size_t lenl = nf * nc * n_comp; // gctrl + size_t lenk = nf * i_ctr * j_ctr * k_ctr * n_comp; // gctrk + size_t lenj = nf * i_ctr * j_ctr * n_comp; // gctrj + size_t leni = nf * i_ctr * n_comp; // gctri + size_t len0 = nf * n_comp; // gout + size_t len = leng + lenl + lenk + lenj + leni + len0; + double *g; + MALLOC_INSTACK(g, len); // must be allocated last in this function + double *g1 = g + leng; + double *gout, *gctri, *gctrj, *gctrk, *gctrl; + ALIAS_ADDR_IF_EQUAL(l, m); + ALIAS_ADDR_IF_EQUAL(k, l); + ALIAS_ADDR_IF_EQUAL(j, k); + ALIAS_ADDR_IF_EQUAL(i, j); + ALIAS_ADDR_IF_EQUAL(g, i); + + for (lp = 0; lp < l_prim; lp++) { + envs->al[0] = al[lp]; + if (l_ctr == 1) { + fac1l = envs->common_factor * cl[lp]; + } else { + fac1l = envs->common_factor; + *kempty = 1; + } + for (kp = 0; kp < k_prim; kp++) { + akl = ak[kp] + al[lp]; + ekl = rr_kl * ak[kp] * al[lp] / akl; + ccekl = ekl - log_rr_kl - log_maxck[kp] - log_maxcl[lp]; + if (ccekl > expcutoff) { + goto k_contracted; + } + envs->ak[0] = ak[kp]; + rkl[0] = (ak[kp]*rk[0] + al[lp]*rl[0]) / akl; + rkl[1] = (ak[kp]*rk[1] + al[lp]*rl[1]) / akl; + rkl[2] = (ak[kp]*rk[2] + al[lp]*rl[2]) / akl; + eijcutoff = expcutoff - ccekl; + ekl = exp(-ekl); + + if (k_ctr == 1) { + fac1k = fac1l * ck[kp]; + } else { + fac1k = fac1l; + *jempty = 1; + } + + pdata_ij = pdata_base; + for (jp = 0; jp < j_prim; jp++) { + envs->aj[0] = aj[jp]; + if (j_ctr == 1) { + fac1j = fac1k * cj[jp]; + } else { + fac1j = fac1k; + *iempty = 1; + } + for (ip = 0; ip < i_prim; ip++, pdata_ij++) { + if (pdata_ij->cceij > eijcutoff) { + goto i_contracted; + } + envs->ai[0] = ai[ip]; + rij = pdata_ij->rij; + cutoff = eijcutoff - pdata_ij->cceij; + expijkl = pdata_ij->eij * ekl; + if (i_ctr == 1) { + fac1i = fac1j*ci[ip]*expijkl; + } else { + fac1i = fac1j*expijkl; + } + envs->fac[0] = fac1i; + if ((*envs->f_g0_2e)(g, rij, rkl, cutoff, envs)) { + (*envs->f_gout)(gout, g, idx, envs, *gempty); + PRIM2CTR(i, gout, len0); + } +i_contracted: ; + } // end loop i_prim + if (!*iempty) { + PRIM2CTR(j, gctri, leni); + } + } // end loop j_prim + if (!*jempty) { + PRIM2CTR(k, gctrj, lenj); + } +k_contracted: ; + } // end loop k_prim + if (!*kempty) { + PRIM2CTR(l, gctrk, lenk); + } + } // end loop l_prim + + if (n_comp > 1 && !*lempty) { + TRANSPOSE(gctrl); + } + return !*empty; +} + +#define COMMON_ENVS_AND_DECLARE \ + FINT *shls = envs->shls; \ + FINT *bas = envs->bas; \ + double *env = envs->env; \ + FINT i_sh = shls[0]; \ + FINT j_sh = shls[1]; \ + FINT k_sh = shls[2]; \ + FINT l_sh = shls[3]; \ + CINTOpt *opt = envs->opt; \ + if (opt->pairdata != NULL && \ + ((opt->pairdata[i_sh*opt->nbas+j_sh] == NOVALUE) || \ + (opt->pairdata[k_sh*opt->nbas+l_sh] == NOVALUE))) { \ + return 0; \ + } \ + FINT i_ctr = envs->x_ctr[0]; \ + FINT j_ctr = envs->x_ctr[1]; \ + FINT k_ctr = envs->x_ctr[2]; \ + FINT l_ctr = envs->x_ctr[3]; \ + FINT i_prim = bas(NPRIM_OF, i_sh); \ + FINT j_prim = bas(NPRIM_OF, j_sh); \ + FINT k_prim = bas(NPRIM_OF, k_sh); \ + FINT l_prim = bas(NPRIM_OF, l_sh); \ + double *ai = env + bas(PTR_EXP, i_sh); \ + double *aj = env + bas(PTR_EXP, j_sh); \ + double *ak = env + bas(PTR_EXP, k_sh); \ + double *al = env + bas(PTR_EXP, l_sh); \ + double *ci = env + bas(PTR_COEFF, i_sh); \ + double *cj = env + bas(PTR_COEFF, j_sh); \ + double *ck = env + bas(PTR_COEFF, k_sh); \ + double *cl = env + bas(PTR_COEFF, l_sh); \ + double expcutoff = envs->expcutoff; \ + double rr_ij = SQUARE(envs->rirj); \ + double rr_kl = SQUARE(envs->rkrl); \ + PairData *_pdata_ij, *_pdata_kl, *pdata_ij, *pdata_kl; \ + if (opt->pairdata != NULL) { \ + _pdata_ij = opt->pairdata[i_sh*opt->nbas+j_sh]; \ + _pdata_kl = opt->pairdata[k_sh*opt->nbas+l_sh]; \ + } else { \ + double *log_maxci = opt->log_max_coeff[i_sh]; \ + double *log_maxcj = opt->log_max_coeff[j_sh]; \ + MALLOC_INSTACK(_pdata_ij, i_prim*j_prim + k_prim*l_prim); \ + if (CINTset_pairdata(_pdata_ij, ai, aj, envs->ri, envs->rj, \ + log_maxci, log_maxcj, envs->li_ceil, envs->lj_ceil, \ + i_prim, j_prim, rr_ij, expcutoff, env)) { \ + return 0; \ + } \ + double *log_maxck = opt->log_max_coeff[k_sh]; \ + double *log_maxcl = opt->log_max_coeff[l_sh]; \ + _pdata_kl = _pdata_ij + i_prim*j_prim; \ + if (CINTset_pairdata(_pdata_kl, ak, al, envs->rk, envs->rl, \ + log_maxck, log_maxcl, envs->lk_ceil, envs->ll_ceil, \ + k_prim, l_prim, rr_kl, expcutoff, env)) { \ + return 0; \ + } \ + } \ + FINT n_comp = envs->ncomp_e1 * envs->ncomp_e2 * envs->ncomp_tensor; \ + size_t nf = envs->nf; \ + double fac1i, fac1j, fac1k, fac1l; \ + FINT ip, jp, kp, lp; \ + FINT _empty[5] = {1, 1, 1, 1, 1}; \ + FINT *iempty = _empty + 0; \ + FINT *jempty = _empty + 1; \ + FINT *kempty = _empty + 2; \ + FINT *lempty = _empty + 3; \ + FINT *gempty = _empty + 4; \ + FINT *non0ctri = opt->non0ctr[i_sh]; \ + FINT *non0ctrj = opt->non0ctr[j_sh]; \ + FINT *non0ctrk = opt->non0ctr[k_sh]; \ + FINT *non0ctrl = opt->non0ctr[l_sh]; \ + FINT *non0idxi = opt->sortedidx[i_sh]; \ + FINT *non0idxj = opt->sortedidx[j_sh]; \ + FINT *non0idxk = opt->sortedidx[k_sh]; \ + FINT *non0idxl = opt->sortedidx[l_sh]; \ + double expij, expkl, eijcutoff, eklcutoff, cutoff; \ + eklcutoff = expcutoff; \ + double *rij, *rkl; \ + FINT *idx = opt->index_xyz_array[envs->i_l*LMAX1*LMAX1*LMAX1 \ + +envs->j_l*LMAX1*LMAX1 \ + +envs->k_l*LMAX1 \ + +envs->l_l]; \ + if (idx == NULL) { \ + MALLOC_INSTACK(idx, nf * 3); \ + CINTg2e_index_xyz(idx, envs); \ + } + +#define ADJUST_CUTOFF \ + double omega = env[PTR_RANGE_OMEGA]; \ + if (omega < 0 && envs->rys_order > 1) { \ + double r_guess = 8.; \ + double omega2 = omega * omega; \ + int lij = envs->li_ceil + envs->lj_ceil; \ + int lkl = envs->lk_ceil + envs->ll_ceil; \ + if (lij > 0) { \ + double dist_ij = sqrt(rr_ij); \ + double aij = ai[i_prim-1] + aj[j_prim-1]; \ + double theta = omega2 / (omega2 + aij); \ + expcutoff += lij * approx_log( \ + (dist_ij+theta*r_guess+1.)/(dist_ij+1.)); \ + } \ + if (lkl > 0) { \ + double dist_kl = sqrt(rr_kl); \ + double akl = ak[k_prim-1] + al[l_prim-1]; \ + double theta = omega2 / (omega2 + akl); \ + expcutoff += lkl * approx_log( \ + (dist_kl+theta*r_guess+1.)/(dist_kl+1.)); \ + } \ + } + +#define SET_RIJ(I,J) \ + if (pdata_##I##J->cceij > e##I##J##cutoff) { \ + goto I##_contracted; } \ + envs->a##I[0] = a##I[I##p]; \ + exp##I##J = pdata_##I##J->eij; \ + r##I##J = pdata_##I##J->rij; + +// i_ctr = j_ctr = k_ctr = l_ctr = 1; +FINT CINT2e_1111_loop(double *gctr, CINTEnvVars *envs, double *cache, FINT *empty) +{ + COMMON_ENVS_AND_DECLARE; + ADJUST_CUTOFF; + FINT nc = 1; + size_t leng = envs->g_size * 3 * ((1<gbits)+1); + size_t len0 = nf * n_comp; + size_t len = leng + len0; + double *gout; + double *g; + MALLOC_INSTACK(g, len); + if (n_comp == 1) { + gout = gctr; + gempty = empty; + } else { + gout = g + leng; + } + + pdata_kl = _pdata_kl; + for (lp = 0; lp < l_prim; lp++) { + envs->al[0] = al[lp]; + fac1l = envs->common_factor * cl[lp]; + for (kp = 0; kp < k_prim; kp++, pdata_kl++) { + SET_RIJ(k, l); + fac1k = fac1l * ck[kp]; + eijcutoff = eklcutoff - pdata_kl->cceij; + pdata_ij = _pdata_ij; + for (jp = 0; jp < j_prim; jp++) { + envs->aj[0] = aj[jp]; + fac1j = fac1k * cj[jp]; + for (ip = 0; ip < i_prim; ip++, pdata_ij++) { + SET_RIJ(i, j); + fac1i = fac1j*ci[ip]*expij*expkl; + envs->fac[0] = fac1i; + cutoff = eijcutoff - pdata_ij->cceij; + if ((*envs->f_g0_2e)(g, rij, rkl, cutoff, envs)) { + (*envs->f_gout)(gout, g, idx, envs, *gempty); + *gempty = 0; + } +i_contracted: ; + } // end loop i_prim + } // end loop j_prim +k_contracted: ; + } // end loop k_prim + } // end loop l_prim + + if (n_comp > 1 && !*gempty) { + TRANSPOSE(gout); + } + return !*empty; +} + +// i_ctr = n; j_ctr = k_ctr = l_ctr = 1; +FINT CINT2e_n111_loop(double *gctr, CINTEnvVars *envs, double *cache, FINT *empty) +{ + COMMON_ENVS_AND_DECLARE; + ADJUST_CUTOFF; + FINT nc = i_ctr; + size_t leng = envs->g_size * 3 * ((1<gbits)+1); + size_t leni = nf * i_ctr * n_comp; // gctri + size_t len0 = nf * n_comp; // gout + size_t len = leng + leni + len0; + double *g; + MALLOC_INSTACK(g, len); + double *g1 = g + leng; + double *gout, *gctri; + ALIAS_ADDR_IF_EQUAL(i, m); + gout = g1; + + pdata_kl = _pdata_kl; + for (lp = 0; lp < l_prim; lp++) { + envs->al[0] = al[lp]; + fac1l = envs->common_factor * cl[lp]; + for (kp = 0; kp < k_prim; kp++, pdata_kl++) { + SET_RIJ(k, l); + fac1k = fac1l * ck[kp]; + eijcutoff = eklcutoff - pdata_kl->cceij; + pdata_ij = _pdata_ij; + for (jp = 0; jp < j_prim; jp++) { + envs->aj[0] = aj[jp]; + fac1j = fac1k * cj[jp]; + for (ip = 0; ip < i_prim; ip++, pdata_ij++) { + if (pdata_ij->cceij > eijcutoff) { + goto i_contracted; + } + SET_RIJ(i, j); + cutoff = eijcutoff - pdata_ij->cceij; + fac1i = fac1j*expij*expkl; + envs->fac[0] = fac1i; + if ((*envs->f_g0_2e)(g, rij, rkl, cutoff, envs)) { + (*envs->f_gout)(gout, g, idx, envs, 1); + PRIM2CTR(i, gout, len0); + } +i_contracted: ; + } // end loop i_prim + } // end loop j_prim +k_contracted: ; + } // end loop k_prim + } // end loop l_prim + + if (n_comp > 1 && !*iempty) { + TRANSPOSE(gctri); + } + return !*empty; +} + +// j_ctr = n; i_ctr = k_ctr = l_ctr = 1; +FINT CINT2e_1n11_loop(double *gctr, CINTEnvVars *envs, double *cache, FINT *empty) +{ + COMMON_ENVS_AND_DECLARE; + ADJUST_CUTOFF; + FINT nc = j_ctr; + size_t leng = envs->g_size * 3 * ((1<gbits)+1); + size_t lenj = nf * j_ctr * n_comp; // gctrj + size_t len0 = nf * n_comp; // gout + size_t len = leng + lenj + len0; + double *g; + MALLOC_INSTACK(g, len); + double *g1 = g + leng; + double *gout, *gctrj; + ALIAS_ADDR_IF_EQUAL(j, m); + gout = g1; + + pdata_kl = _pdata_kl; + for (lp = 0; lp < l_prim; lp++) { + envs->al[0] = al[lp]; + fac1l = envs->common_factor * cl[lp]; + for (kp = 0; kp < k_prim; kp++, pdata_kl++) { + SET_RIJ(k, l); + fac1k = fac1l * ck[kp]; + eijcutoff = eklcutoff - pdata_kl->cceij; + pdata_ij = _pdata_ij; + for (jp = 0; jp < j_prim; jp++) { + envs->aj[0] = aj[jp]; + fac1j = fac1k; + *iempty = 1; + for (ip = 0; ip < i_prim; ip++, pdata_ij++) { + SET_RIJ(i, j); + cutoff = eijcutoff - pdata_ij->cceij; + fac1i = fac1j*ci[ip]*expij*expkl; + envs->fac[0] = fac1i; + if ((*envs->f_g0_2e)(g, rij, rkl, cutoff, envs)) { + (*envs->f_gout)(gout, g, idx, envs, *iempty); + *iempty = 0; + } +i_contracted: ; + } // end loop i_prim + if (!*iempty) { + PRIM2CTR(j, gout, len0); + } + } // end loop j_prim +k_contracted: ; + } // end loop k_prim + } // end loop l_prim + + if (n_comp > 1 && !*jempty) { + TRANSPOSE(gctrj); + } + return !*empty; +} + +// k_ctr = n; i_ctr = j_ctr = l_ctr = 1; +FINT CINT2e_11n1_loop(double *gctr, CINTEnvVars *envs, double *cache, FINT *empty) +{ + COMMON_ENVS_AND_DECLARE; + ADJUST_CUTOFF; + FINT nc = k_ctr; + size_t leng = envs->g_size * 3 * ((1<gbits)+1); + size_t lenk = nf * k_ctr * n_comp; // gctrk + size_t len0 = nf * n_comp; // gout + size_t len = leng + lenk + len0; + double *g; + MALLOC_INSTACK(g, len); + double *g1 = g + leng; + double *gout, *gctrk; + ALIAS_ADDR_IF_EQUAL(k, m); + gout = g1; + + pdata_kl = _pdata_kl; + for (lp = 0; lp < l_prim; lp++) { + envs->al[0] = al[lp]; + fac1l = envs->common_factor * cl[lp]; + for (kp = 0; kp < k_prim; kp++, pdata_kl++) { + SET_RIJ(k, l); + fac1k = fac1l; + eijcutoff = eklcutoff - pdata_kl->cceij; + pdata_ij = _pdata_ij; + *jempty = 1; + for (jp = 0; jp < j_prim; jp++) { + envs->aj[0] = aj[jp]; + fac1j = fac1k * cj[jp]; + for (ip = 0; ip < i_prim; ip++, pdata_ij++) { + SET_RIJ(i, j); + cutoff = eijcutoff - pdata_ij->cceij; + fac1i = fac1j*ci[ip]*expij*expkl; + envs->fac[0] = fac1i; + if ((*envs->f_g0_2e)(g, rij, rkl, cutoff, envs)) { + (*envs->f_gout)(gout, g, idx, envs, *jempty); + *jempty = 0; + } +i_contracted: ; + } // end loop i_prim + } // end loop j_prim + if (!*jempty) { + PRIM2CTR(k, gout, len0); + } +k_contracted: ; + } // end loop k_prim + } // end loop l_prim + + if (n_comp > 1 && !*kempty) { + TRANSPOSE(gctrk); + } + return !*empty; +} + +// l_ctr = n; i_ctr = j_ctr = k_ctr = 1; +FINT CINT2e_111n_loop(double *gctr, CINTEnvVars *envs, double *cache, FINT *empty) +{ + COMMON_ENVS_AND_DECLARE; + ADJUST_CUTOFF; + FINT nc = l_ctr; + size_t leng = envs->g_size * 3 * ((1<gbits)+1); + size_t lenl = nf * l_ctr * n_comp; // gctrl + size_t len0 = nf * n_comp; // gout + size_t len = leng + lenl + len0; + double *g; + MALLOC_INSTACK(g, len); + double *g1 = g + leng; + double *gout, *gctrl; + ALIAS_ADDR_IF_EQUAL(l, m); + gout = g1; + + pdata_kl = _pdata_kl; + for (lp = 0; lp < l_prim; lp++) { + envs->al[0] = al[lp]; + fac1l = envs->common_factor; + *kempty = 1; + for (kp = 0; kp < k_prim; kp++, pdata_kl++) { + SET_RIJ(k, l); + fac1k = fac1l * ck[kp]; + eijcutoff = eklcutoff - pdata_kl->cceij; + pdata_ij = _pdata_ij; + for (jp = 0; jp < j_prim; jp++) { + envs->aj[0] = aj[jp]; + fac1j = fac1k * cj[jp]; + for (ip = 0; ip < i_prim; ip++, pdata_ij++) { + SET_RIJ(i, j); + cutoff = eijcutoff - pdata_ij->cceij; + fac1i = fac1j*ci[ip]*expij*expkl; + envs->fac[0] = fac1i; + if ((*envs->f_g0_2e)(g, rij, rkl, cutoff, envs)) { + (*envs->f_gout)(gout, g, idx, envs, *kempty); + *kempty = 0; + } +i_contracted: ; + } // end loop i_prim + } // end loop j_prim +k_contracted: ; + } // end loop k_prim + if (!*kempty) { + PRIM2CTR(l, gout, len0); + } + } // end loop l_prim + + if (n_comp > 1 && !*lempty) { + TRANSPOSE(gctrl); + } + return !*empty; +} + +FINT CINT2e_loop(double *gctr, CINTEnvVars *envs, double *cache, FINT *empty) +{ + COMMON_ENVS_AND_DECLARE; + ADJUST_CUTOFF; + FINT nc = i_ctr * j_ctr * k_ctr * l_ctr; + size_t leng = envs->g_size * 3 * ((1<gbits)+1); // (irys,i,j,k,l,coord,0:1); + size_t lenl = nf * nc * n_comp; // gctrl + size_t lenk = nf * i_ctr * j_ctr * k_ctr * n_comp; // gctrk + size_t lenj = nf * i_ctr * j_ctr * n_comp; // gctrj + size_t leni = nf * i_ctr * n_comp; // gctri + size_t len0 = nf * n_comp; // gout + size_t len = leng + lenl + lenk + lenj + leni + len0; + double *g; + MALLOC_INSTACK(g, len); + double *g1 = g + leng; + double *gout, *gctri, *gctrj, *gctrk, *gctrl; + + ALIAS_ADDR_IF_EQUAL(l, m); + ALIAS_ADDR_IF_EQUAL(k, l); + ALIAS_ADDR_IF_EQUAL(j, k); + ALIAS_ADDR_IF_EQUAL(i, j); + ALIAS_ADDR_IF_EQUAL(g, i); + + pdata_kl = _pdata_kl; + for (lp = 0; lp < l_prim; lp++) { + envs->al[0] = al[lp]; + if (l_ctr == 1) { + fac1l = envs->common_factor * cl[lp]; + } else { + fac1l = envs->common_factor; + *kempty = 1; + } + for (kp = 0; kp < k_prim; kp++, pdata_kl++) { + /* SET_RIJ(k, l); */ + if (pdata_kl->cceij > eklcutoff) { + goto k_contracted; + } + envs->ak[0] = ak[kp]; + expkl = pdata_kl->eij; + rkl = pdata_kl->rij; + eijcutoff = eklcutoff - pdata_kl->cceij; + /* SET_RIJ(k, l); end */ + if (k_ctr == 1) { + fac1k = fac1l * ck[kp]; + } else { + fac1k = fac1l; + *jempty = 1; + } + + pdata_ij = _pdata_ij; + for (jp = 0; jp < j_prim; jp++) { + envs->aj[0] = aj[jp]; + if (j_ctr == 1) { + fac1j = fac1k * cj[jp]; + } else { + fac1j = fac1k; + *iempty = 1; + } + for (ip = 0; ip < i_prim; ip++, pdata_ij++) { + /* SET_RIJ(i, j); */ + if (pdata_ij->cceij > eijcutoff) { + goto i_contracted; + } + envs->ai[0] = ai[ip]; + expij = pdata_ij->eij; + rij = pdata_ij->rij; + /* SET_RIJ(i, j); end */ + cutoff = eijcutoff - pdata_ij->cceij; + if (i_ctr == 1) { + fac1i = fac1j*ci[ip] * expij*expkl; + } else { + fac1i = fac1j * expij*expkl; + } + envs->fac[0] = fac1i; + if ((*envs->f_g0_2e)(g, rij, rkl, cutoff, envs)) { + (*envs->f_gout)(gout, g, idx, envs, *gempty); + PRIM2CTR(i, gout, len0); + } +i_contracted: ; + } // end loop i_prim + if (!*iempty) { + PRIM2CTR(j, gctri, leni); + } + } // end loop j_prim + if (!*jempty) { + PRIM2CTR(k, gctrj, lenj); + } +k_contracted: ; + } // end loop k_prim + if (!*kempty) { + PRIM2CTR(l, gctrk, lenk); + } + } // end loop l_prim + + if (n_comp > 1 && !*lempty) { + TRANSPOSE(gctrl); + } + return !*empty; +} + +static FINT (*CINTf_2e_loop[16])(double *, CINTEnvVars *, double *, FINT *) = { + CINT2e_loop, + CINT2e_loop, + CINT2e_loop, + CINT2e_loop, + CINT2e_loop, + CINT2e_loop, + CINT2e_loop, + CINT2e_n111_loop, + CINT2e_loop, + CINT2e_loop, + CINT2e_loop, + CINT2e_1n11_loop, + CINT2e_loop, + CINT2e_11n1_loop, + CINT2e_111n_loop, + CINT2e_1111_loop, +}; + +#define PAIRDATA_NON0IDX_SIZE(ps) \ + FINT *bas = envs->bas; \ + FINT *shls = envs->shls; \ + FINT i_prim = bas(NPRIM_OF, shls[0]); \ + FINT j_prim = bas(NPRIM_OF, shls[1]); \ + FINT k_prim = bas(NPRIM_OF, shls[2]); \ + FINT l_prim = bas(NPRIM_OF, shls[3]); \ + size_t ps = ((i_prim*j_prim + k_prim*l_prim) * 5 \ + + i_prim * x_ctr[0] \ + + j_prim * x_ctr[1] \ + + k_prim * x_ctr[2] \ + + l_prim * x_ctr[3] \ + +(i_prim+j_prim+k_prim+l_prim)*2 + nf*3); + +CACHE_SIZE_T CINT2e_drv(double *out, FINT *dims, CINTEnvVars *envs, CINTOpt *opt, + double *cache, void (*f_c2s)()) +{ + FINT *x_ctr = envs->x_ctr; + size_t nf = envs->nf; + size_t nc = nf * x_ctr[0] * x_ctr[1] * x_ctr[2] * x_ctr[3]; + FINT n_comp = envs->ncomp_e1 * envs->ncomp_e2 * envs->ncomp_tensor; + if (out == NULL) { + PAIRDATA_NON0IDX_SIZE(pdata_size); + size_t leng = envs->g_size*3*((1<gbits)+1); + size_t len0 = nf*n_comp; + size_t cache_size = MAX(leng+len0+nc*n_comp*3 + pdata_size, + nc*n_comp+nf*4); +#if !defined(I8) && !defined(CACHE_SIZE_I8) + if (cache_size >= INT32_MAX) { + fprintf(stderr, "CINT2e_drv cache_size overflow: " + "cache_size %zu > %d, nf %zu, nc %zu, n_comp %d\n", + cache_size, INT32_MAX, nf, nc, (int)n_comp); + cache_size = 0; + } +#endif + return cache_size; + } + double *stack = NULL; + if (cache == NULL) { + PAIRDATA_NON0IDX_SIZE(pdata_size); + size_t leng = envs->g_size*3*((1<gbits)+1); + size_t len0 = nf*n_comp; + size_t cache_size = MAX(leng+len0+nc*n_comp*3 + pdata_size, + nc*n_comp+nf*4); + stack = malloc(sizeof(double)*cache_size); + cache = stack; + } + double *gctr; + MALLOC_INSTACK(gctr, nc*n_comp); + + FINT n; + FINT empty = 1; + if (opt != NULL) { + envs->opt = opt; + n = ((x_ctr[0]==1) << 3) + ((x_ctr[1]==1) << 2) + + ((x_ctr[2]==1) << 1) + (x_ctr[3]==1); + CINTf_2e_loop[n](gctr, envs, cache, &empty); + } else { + CINT2e_loop_nopt(gctr, envs, cache, &empty); + } + + FINT counts[4]; + if (f_c2s == &c2s_sph_2e1) { + counts[0] = (envs->i_l*2+1) * x_ctr[0]; + counts[1] = (envs->j_l*2+1) * x_ctr[1]; + counts[2] = (envs->k_l*2+1) * x_ctr[2]; + counts[3] = (envs->l_l*2+1) * x_ctr[3]; + } else { + counts[0] = envs->nfi * x_ctr[0]; + counts[1] = envs->nfj * x_ctr[1]; + counts[2] = envs->nfk * x_ctr[2]; + counts[3] = envs->nfl * x_ctr[3]; + } + if (dims == NULL) { + dims = counts; + } + FINT nout = dims[0] * dims[1] * dims[2] * dims[3]; + if (!empty) { + for (n = 0; n < n_comp; n++) { + (*f_c2s)(out+nout*n, gctr+nc*n, dims, envs, cache); + } + } else { + for (n = 0; n < n_comp; n++) { + c2s_dset0(out+nout*n, dims, counts); + } + } + if (stack != NULL) { + free(stack); + } + return !empty; +} +CACHE_SIZE_T CINT2e_spinor_drv(double complex *out, FINT *dims, CINTEnvVars *envs, CINTOpt *opt, + double *cache, void (*f_e1_c2s)(), void (*f_e2_c2s)()) +{ + FINT *shls = envs->shls; + FINT *bas = envs->bas; + FINT counts[4]; + counts[0] = CINTcgto_spinor(shls[0], bas); + counts[1] = CINTcgto_spinor(shls[1], bas); + counts[2] = CINTcgto_spinor(shls[2], bas); + counts[3] = CINTcgto_spinor(shls[3], bas); + FINT *x_ctr = envs->x_ctr; + size_t nf = envs->nf; + size_t nc = nf * x_ctr[0] * x_ctr[1] * x_ctr[2] * x_ctr[3]; + FINT n_comp = envs->ncomp_e1 * envs->ncomp_e2 * envs->ncomp_tensor; + FINT n1 = counts[0] * envs->nfk * x_ctr[2] + * envs->nfl * x_ctr[3] * counts[1]; + if (out == NULL) { + PAIRDATA_NON0IDX_SIZE(pdata_size); + size_t leng = envs->g_size*3*((1<gbits)+1); + size_t len0 = nf*n_comp; + size_t cache_size = MAX(leng+len0+nc*n_comp*3 + pdata_size, + nc*n_comp + n1*envs->ncomp_e2*OF_CMPLX + + nf*32*OF_CMPLX); +#if !defined(I8) && !defined(CACHE_SIZE_I8) + if (cache_size >= INT32_MAX) { + fprintf(stderr, "CINT2e_drv cache_size overflow: " + "cache_size %zu > %d, nf %zu, nc %zu, n_comp %d\n", + cache_size, INT32_MAX, nf, nc, (int)n_comp); + cache_size = 0; + } +#endif + return cache_size; + } + double *stack = NULL; + if (cache == NULL) { + PAIRDATA_NON0IDX_SIZE(pdata_size); + size_t leng = envs->g_size*3*((1<gbits)+1); + size_t len0 = nf*n_comp; + size_t cache_size = MAX(leng+len0+nc*n_comp*3 + pdata_size, + nc*n_comp + n1*envs->ncomp_e2*OF_CMPLX + + nf*32*OF_CMPLX); + stack = malloc(sizeof(double)*cache_size); + cache = stack; + } + double *gctr; + MALLOC_INSTACK(gctr, nc*n_comp); + + FINT n, m; + FINT empty = 1; + if (opt != NULL) { + envs->opt = opt; + n = ((x_ctr[0]==1) << 3) + ((x_ctr[1]==1) << 2) + + ((x_ctr[2]==1) << 1) + (x_ctr[3]==1); + CINTf_2e_loop[n](gctr, envs, cache, &empty); + } else { + CINT2e_loop_nopt(gctr, envs, cache, &empty); + } + + if (dims == NULL) { + dims = counts; + } + FINT nout = dims[0] * dims[1] * dims[2] * dims[3]; + if (!empty) { + double complex *opij; + MALLOC_INSTACK(opij, n1*envs->ncomp_e2); + for (n = 0; n < envs->ncomp_tensor; n++) { + for (m = 0; m < envs->ncomp_e2; m++) { + (*f_e1_c2s)(opij+n1*m, gctr, dims, envs, cache); + gctr += nc * envs->ncomp_e1; + } + (*f_e2_c2s)(out+nout*n, opij, dims, envs, cache); + } + } else { + for (n = 0; n < envs->ncomp_tensor; n++) { + c2s_zset0(out+nout*n, dims, counts); + } + } + if (stack != NULL) { + free(stack); + } + return !empty; +} + +/* + * = (ij|kl); i,j\in electron 1; k,l\in electron 2 + */ +void CINTgout2e(double *gout, double *g, FINT *idx, + CINTEnvVars *envs, FINT gout_empty) +{ + FINT nf = envs->nf; + FINT i, ix, iy, iz, n; + double s; + + if (gout_empty) { + switch (envs->nrys_roots) { + case 1: + for (n = 0; n < nf; n++, idx+=3) { + ix = idx[0]; + iy = idx[1]; + iz = idx[2]; + gout[n] = g[ix] * g[iy] * g[iz]; + } + break; + case 2: + for (n = 0; n < nf; n++, idx+=3) { + ix = idx[0]; + iy = idx[1]; + iz = idx[2]; + gout[n] = g[ix ] * g[iy ] * g[iz ] + + g[ix+1] * g[iy+1] * g[iz+1]; + } + break; + case 3: + for (n = 0; n < nf; n++, idx+=3) { + ix = idx[0]; + iy = idx[1]; + iz = idx[2]; + gout[n] = g[ix ] * g[iy ] * g[iz ] + + g[ix+1] * g[iy+1] * g[iz+1] + + g[ix+2] * g[iy+2] * g[iz+2]; + } + break; + case 4: + for (n = 0; n < nf; n++, idx+=3) { + ix = idx[0]; + iy = idx[1]; + iz = idx[2]; + gout[n] = g[ix ] * g[iy ] * g[iz ] + + g[ix+1] * g[iy+1] * g[iz+1] + + g[ix+2] * g[iy+2] * g[iz+2] + + g[ix+3] * g[iy+3] * g[iz+3]; + } + break; + case 5: + for (n = 0; n < nf; n++, idx+=3) { + ix = idx[0]; + iy = idx[1]; + iz = idx[2]; + gout[n] = g[ix ] * g[iy ] * g[iz ] + + g[ix+1] * g[iy+1] * g[iz+1] + + g[ix+2] * g[iy+2] * g[iz+2] + + g[ix+3] * g[iy+3] * g[iz+3] + + g[ix+4] * g[iy+4] * g[iz+4]; + } + break; + case 6: + for (n = 0; n < nf; n++, idx+=3) { + ix = idx[0]; + iy = idx[1]; + iz = idx[2]; + gout[n] = g[ix ] * g[iy ] * g[iz ] + + g[ix+1] * g[iy+1] * g[iz+1] + + g[ix+2] * g[iy+2] * g[iz+2] + + g[ix+3] * g[iy+3] * g[iz+3] + + g[ix+4] * g[iy+4] * g[iz+4] + + g[ix+5] * g[iy+5] * g[iz+5]; + } + break; + case 7: + for (n = 0; n < nf; n++, idx+=3) { + ix = idx[0]; + iy = idx[1]; + iz = idx[2]; + gout[n] = g[ix ] * g[iy ] * g[iz ] + + g[ix+1] * g[iy+1] * g[iz+1] + + g[ix+2] * g[iy+2] * g[iz+2] + + g[ix+3] * g[iy+3] * g[iz+3] + + g[ix+4] * g[iy+4] * g[iz+4] + + g[ix+5] * g[iy+5] * g[iz+5] + + g[ix+6] * g[iy+6] * g[iz+6]; + } + break; + case 8: + for (n = 0; n < nf; n++, idx+=3) { + ix = idx[0]; + iy = idx[1]; + iz = idx[2]; + gout[n] = g[ix ] * g[iy ] * g[iz ] + + g[ix+1] * g[iy+1] * g[iz+1] + + g[ix+2] * g[iy+2] * g[iz+2] + + g[ix+3] * g[iy+3] * g[iz+3] + + g[ix+4] * g[iy+4] * g[iz+4] + + g[ix+5] * g[iy+5] * g[iz+5] + + g[ix+6] * g[iy+6] * g[iz+6] + + g[ix+7] * g[iy+7] * g[iz+7]; + } + break; + default: + for (n = 0; n < nf; n++, idx+=3) { + ix = idx[0]; + iy = idx[1]; + iz = idx[2]; + s = 0; + for (i = 0; i < envs->nrys_roots; i++) { + s += g[ix+i] * g[iy+i] * g[iz+i]; + } + gout[n] = s; + } + break; + } // end switch nroots + } else { // not flag_acc + switch (envs->nrys_roots) { + case 1: + for (n = 0; n < nf; n++, idx+=3) { + ix = idx[0]; + iy = idx[1]; + iz = idx[2]; + gout[n] += g[ix] * g[iy] * g[iz]; + } + break; + case 2: + for (n = 0; n < nf; n++, idx+=3) { + ix = idx[0]; + iy = idx[1]; + iz = idx[2]; + gout[n] +=g[ix ] * g[iy ] * g[iz ] + + g[ix+1] * g[iy+1] * g[iz+1]; + } + break; + case 3: + for (n = 0; n < nf; n++, idx+=3) { + ix = idx[0]; + iy = idx[1]; + iz = idx[2]; + gout[n] +=g[ix ] * g[iy ] * g[iz ] + + g[ix+1] * g[iy+1] * g[iz+1] + + g[ix+2] * g[iy+2] * g[iz+2]; + } + break; + case 4: + for (n = 0; n < nf; n++, idx+=3) { + ix = idx[0]; + iy = idx[1]; + iz = idx[2]; + gout[n] +=g[ix ] * g[iy ] * g[iz ] + + g[ix+1] * g[iy+1] * g[iz+1] + + g[ix+2] * g[iy+2] * g[iz+2] + + g[ix+3] * g[iy+3] * g[iz+3]; + } + break; + case 5: + for (n = 0; n < nf; n++, idx+=3) { + ix = idx[0]; + iy = idx[1]; + iz = idx[2]; + gout[n] +=g[ix ] * g[iy ] * g[iz ] + + g[ix+1] * g[iy+1] * g[iz+1] + + g[ix+2] * g[iy+2] * g[iz+2] + + g[ix+3] * g[iy+3] * g[iz+3] + + g[ix+4] * g[iy+4] * g[iz+4]; + } + break; + case 6: + for (n = 0; n < nf; n++, idx+=3) { + ix = idx[0]; + iy = idx[1]; + iz = idx[2]; + gout[n] +=g[ix ] * g[iy ] * g[iz ] + + g[ix+1] * g[iy+1] * g[iz+1] + + g[ix+2] * g[iy+2] * g[iz+2] + + g[ix+3] * g[iy+3] * g[iz+3] + + g[ix+4] * g[iy+4] * g[iz+4] + + g[ix+5] * g[iy+5] * g[iz+5]; + } + break; + case 7: + for (n = 0; n < nf; n++, idx+=3) { + ix = idx[0]; + iy = idx[1]; + iz = idx[2]; + gout[n] +=g[ix ] * g[iy ] * g[iz ] + + g[ix+1] * g[iy+1] * g[iz+1] + + g[ix+2] * g[iy+2] * g[iz+2] + + g[ix+3] * g[iy+3] * g[iz+3] + + g[ix+4] * g[iy+4] * g[iz+4] + + g[ix+5] * g[iy+5] * g[iz+5] + + g[ix+6] * g[iy+6] * g[iz+6]; + } + break; + case 8: + for (n = 0; n < nf; n++, idx+=3) { + ix = idx[0]; + iy = idx[1]; + iz = idx[2]; + gout[n] +=g[ix ] * g[iy ] * g[iz ] + + g[ix+1] * g[iy+1] * g[iz+1] + + g[ix+2] * g[iy+2] * g[iz+2] + + g[ix+3] * g[iy+3] * g[iz+3] + + g[ix+4] * g[iy+4] * g[iz+4] + + g[ix+5] * g[iy+5] * g[iz+5] + + g[ix+6] * g[iy+6] * g[iz+6] + + g[ix+7] * g[iy+7] * g[iz+7]; + } + break; + default: + for (n = 0; n < nf; n++, idx+=3) { + ix = idx[0]; + iy = idx[1]; + iz = idx[2]; + s = 0; + for (i = 0; i < envs->nrys_roots; i++) { + s += g[ix+i] * g[iy+i] * g[iz+i]; + } + gout[n] += s; + } + break; + } // end switch nroots + } +} + +CACHE_SIZE_T int2e_sph(double *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, + FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) +{ + FINT ng[] = {0, 0, 0, 0, 0, 1, 1, 1}; + CINTEnvVars envs; + CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); + envs.f_gout = &CINTgout2e; + return CINT2e_drv(out, dims, &envs, opt, cache, &c2s_sph_2e1); +} +void int2e_optimizer(CINTOpt **opt, FINT *atm, FINT natm, + FINT *bas, FINT nbas, double *env) +{ + FINT ng[] = {0, 0, 0, 0, 0, 1, 1, 1}; + CINTall_2e_optimizer(opt, ng, atm, natm, bas, nbas, env); +} + +CACHE_SIZE_T int2e_cart(double *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, + FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) +{ + FINT ng[] = {0, 0, 0, 0, 0, 1, 1, 1}; + CINTEnvVars envs; + CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); + envs.f_gout = &CINTgout2e; + return CINT2e_drv(out, dims, &envs, opt, cache, &c2s_cart_2e1); +} + +/* + * spinor = (ij|kl); i,j\in electron 1; k,l\in electron 2 + */ +CACHE_SIZE_T int2e_spinor(double complex *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, + FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) +{ + FINT ng[] = {0, 0, 0, 0, 0, 1, 1, 1}; + CINTEnvVars envs; + CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); + envs.f_gout = &CINTgout2e; + return CINT2e_spinor_drv(out, dims, &envs, opt, cache, + &c2s_sf_2e1, &c2s_sf_2e2); +} + +ALL_CINT(int2e) +ALL_CINT_FORTRAN_(int2e) + +/* + * Copyright (C) 2013- Qiming Sun + * + */ + +#include +#include +#include + +void CINTinit_int3c1e_EnvVars(CINTEnvVars *envs, FINT *ng, FINT *shls, + FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) +{ + envs->natm = natm; + envs->nbas = nbas; + envs->atm = atm; + envs->bas = bas; + envs->env = env; + envs->shls = shls; + + const FINT i_sh = shls[0]; + const FINT j_sh = shls[1]; + const FINT k_sh = shls[2]; + envs->i_l = bas(ANG_OF, i_sh); + envs->j_l = bas(ANG_OF, j_sh); + envs->k_l = bas(ANG_OF, k_sh); + envs->l_l = 0; + envs->x_ctr[0] = bas(NCTR_OF, i_sh); + envs->x_ctr[1] = bas(NCTR_OF, j_sh); + envs->x_ctr[2] = bas(NCTR_OF, k_sh); + envs->x_ctr[3] = 1; + envs->nfi = (envs->i_l+1)*(envs->i_l+2)/2; + envs->nfj = (envs->j_l+1)*(envs->j_l+2)/2; + envs->nfk = (envs->k_l+1)*(envs->k_l+2)/2; + envs->nfl = 1; + envs->nf = envs->nfi * envs->nfj * envs->nfk; + + envs->ri = env + atm(PTR_COORD, bas(ATOM_OF, i_sh)); + envs->rj = env + atm(PTR_COORD, bas(ATOM_OF, j_sh)); + envs->rk = env + atm(PTR_COORD, bas(ATOM_OF, k_sh)); + + envs->gbits = ng[GSHIFT]; + envs->ncomp_e1 = ng[POS_E1]; + envs->ncomp_e2 = 0; + envs->ncomp_tensor = ng[TENSOR]; + + envs->li_ceil = envs->i_l + ng[IINC]; + envs->lj_ceil = envs->j_l + ng[JINC]; + envs->lk_ceil = envs->k_l + ng[KINC]; + envs->ll_ceil = 0; + envs->nrys_roots =(envs->li_ceil + envs->lj_ceil + envs->lk_ceil)/2 + 1; + + envs->common_factor = SQRTPI * M_PI + * CINTcommon_fac_sp(envs->i_l) * CINTcommon_fac_sp(envs->j_l) + * CINTcommon_fac_sp(envs->k_l); + if (env[PTR_EXPCUTOFF] == 0) { + envs->expcutoff = EXPCUTOFF; + } else { + envs->expcutoff = MAX(MIN_EXPCUTOFF, env[PTR_EXPCUTOFF]); + } + + FINT dli = envs->li_ceil + 1; + FINT dlj = envs->lj_ceil + envs->lk_ceil + 1; + FINT dlk = envs->lk_ceil + 1; + envs->g_stride_i = 1; + envs->g_stride_j = dli; + envs->g_stride_k = dli * dlj; + envs->g_stride_l = envs->g_stride_k; + FINT nmax = envs->li_ceil + dlj; + envs->g_size = MAX(dli*dlj*dlk, dli*nmax); + + envs->rirj[0] = envs->ri[0] - envs->rj[0]; + envs->rirj[1] = envs->ri[1] - envs->rj[1]; + envs->rirj[2] = envs->ri[2] - envs->rj[2]; +} + +void CINTg3c1e_index_xyz(FINT *idx, const CINTEnvVars *envs) +{ + const FINT i_l = envs->i_l; + const FINT j_l = envs->j_l; + const FINT k_l = envs->k_l; + const FINT nfi = envs->nfi; + const FINT nfj = envs->nfj; + const FINT nfk = envs->nfk; + const FINT dj = envs->g_stride_j; + const FINT dk = envs->g_stride_k; + FINT i, j, k, n; + FINT ofx, ofjx, ofkx; + FINT ofy, ofjy, ofky; + FINT ofz, ofjz, ofkz; + FINT i_nx[CART_MAX], i_ny[CART_MAX], i_nz[CART_MAX]; + FINT j_nx[CART_MAX], j_ny[CART_MAX], j_nz[CART_MAX]; + FINT k_nx[CART_MAX], k_ny[CART_MAX], k_nz[CART_MAX]; + + CINTcart_comp(i_nx, i_ny, i_nz, i_l); + CINTcart_comp(j_nx, j_ny, j_nz, j_l); + CINTcart_comp(k_nx, k_ny, k_nz, k_l); + + ofx = 0; + ofy = envs->g_size; + ofz = envs->g_size * 2; + n = 0; + for (k = 0; k < nfk; k++) { + ofkx = ofx + dk * k_nx[k]; + ofky = ofy + dk * k_ny[k]; + ofkz = ofz + dk * k_nz[k]; + for (j = 0; j < nfj; j++) { + ofjx = ofkx + dj * j_nx[j]; + ofjy = ofky + dj * j_ny[j]; + ofjz = ofkz + dj * j_nz[j]; + for (i = 0; i < nfi; i++) { + idx[n+0] = ofjx + i_nx[i]; + idx[n+1] = ofjy + i_ny[i]; + idx[n+2] = ofjz + i_nz[i]; + n += 3; + } + } + } +} + + + +void CINTg3c1e_nuc(double *g, double ai, double aj, double ak, double *rijk, + double *cr, double t2, CINTEnvVars *envs) +{ + const FINT li = envs->li_ceil; + const FINT lj = envs->lj_ceil; + const FINT lk = envs->lk_ceil; + const FINT nmax = li + lj + lk; + const FINT mmax = lj + lk; + double *gx = g; + double *gy = g + envs->g_size; + double *gz = g + envs->g_size * 2; + gx[0] = 1; + gy[0] = 1; + gz[0] = 2/SQRTPI * envs->fac[0]; + if (nmax == 0) { + return; + } + + FINT dj = li + 1; + const FINT dk = envs->g_stride_k; + const double aijk = ai + aj + ak; + const double *rj = envs->rj; + const double *rk = envs->rk; + FINT i, j, k, off; + const double *rirj = envs->rirj; + double rjrk[3], rjr0[3]; + + rjrk[0] = rj[0] - rk[0]; + rjrk[1] = rj[1] - rk[1]; + rjrk[2] = rj[2] - rk[2]; + + rjr0[0] = rj[0] - (rijk[0] + t2 * (cr[0] - rijk[0])); + rjr0[1] = rj[1] - (rijk[1] + t2 * (cr[1] - rijk[1])); + rjr0[2] = rj[2] - (rijk[2] + t2 * (cr[2] - rijk[2])); + + gx[dj] = -rjr0[0] * gx[0]; + gy[dj] = -rjr0[1] * gy[0]; + gz[dj] = -rjr0[2] * gz[0]; + + const double aijk1 = .5 * (1 - t2) / aijk; + for (j = 1; j < nmax; j++) { + gx[(j+1)*dj] = aijk1 * j * gx[(j-1)*dj] - rjr0[0] * gx[j*dj]; + gy[(j+1)*dj] = aijk1 * j * gy[(j-1)*dj] - rjr0[1] * gy[j*dj]; + gz[(j+1)*dj] = aijk1 * j * gz[(j-1)*dj] - rjr0[2] * gz[j*dj]; + } + + for (i = 1; i <= li; i++) { + for (j = 0; j <= nmax-i; j++) { // upper limit lj+lk + gx[i+j*dj] = gx[i-1+(j+1)*dj] - rirj[0] * gx[i-1+j*dj]; + gy[i+j*dj] = gy[i-1+(j+1)*dj] - rirj[1] * gy[i-1+j*dj]; + gz[i+j*dj] = gz[i-1+(j+1)*dj] - rirj[2] * gz[i-1+j*dj]; + } + } + + dj = envs->g_stride_j; + for (k = 1; k <= lk; k++) { + for (j = 0; j <= mmax-k; j++) { + off = k * dk + j * dj; + for (i = off; i <= off+li; i++) { + gx[i] = gx[i+dj-dk] + rjrk[0] * gx[i-dk]; + gy[i] = gy[i+dj-dk] + rjrk[1] * gy[i-dk]; + gz[i] = gz[i+dj-dk] + rjrk[2] * gz[i-dk]; + } + } + } +} + +/* + * ( \nabla i j | k ) + */ +void CINTnabla1i_3c1e(double *f, const double *g, + const FINT li, const FINT lj, const FINT lk, + const CINTEnvVars *envs) +{ + const FINT dj = envs->g_stride_j; + const FINT dk = envs->g_stride_k; + const double ai2 = -2 * envs->ai[0]; + FINT i, j, k, ptr; + const double *gx = g; + const double *gy = g + envs->g_size; + const double *gz = g + envs->g_size * 2; + double *fx = f; + double *fy = f + envs->g_size; + double *fz = f + envs->g_size * 2; + + for (k = 0; k <= lk; k++) { + for (j = 0; j <= lj; j++) { + ptr = dj * j + dk * k; + //f(...,0,...) = -2*ai*g(...,1,...) + fx[ptr] = ai2 * gx[ptr+1]; + fy[ptr] = ai2 * gy[ptr+1]; + fz[ptr] = ai2 * gz[ptr+1]; + //f(...,i,...) = i*g(...,i-1,...)-2*ai*g(...,i+1,...) + for (i = 1; i <= li; i++) { + fx[ptr+i] = i * gx[ptr+i-1] + ai2 * gx[ptr+i+1]; + fy[ptr+i] = i * gy[ptr+i-1] + ai2 * gy[ptr+i+1]; + fz[ptr+i] = i * gz[ptr+i-1] + ai2 * gz[ptr+i+1]; + } + } } +} + +/* + * ( i \nabla j | k ) + */ +void CINTnabla1j_3c1e(double *f, const double *g, + const FINT li, const FINT lj, const FINT lk, + const CINTEnvVars *envs) +{ + const FINT dj = envs->g_stride_j; + const FINT dk = envs->g_stride_k; + const double aj2 = -2 * envs->aj[0]; + FINT i, j, k, ptr; + const double *gx = g; + const double *gy = g + envs->g_size; + const double *gz = g + envs->g_size * 2; + double *fx = f; + double *fy = f + envs->g_size; + double *fz = f + envs->g_size * 2; + + for (k = 0; k <= lk; k++) { + ptr = dk * k; + //f(...,0,...) = -2*aj*g(...,1,...) + for (i = ptr; i <= ptr+li; i++) { + fx[i] = aj2 * gx[i+dj]; + fy[i] = aj2 * gy[i+dj]; + fz[i] = aj2 * gz[i+dj]; + } + //f(...,j,...) = j*g(...,j-1,...)-2*aj*g(...,j+1,...) + for (j = 1; j <= lj; j++) { + ptr = dj * j + dk * k; + for (i = ptr; i <= ptr+li; i++) { + fx[i] = j * gx[i-dj] + aj2 * gx[i+dj]; + fy[i] = j * gy[i-dj] + aj2 * gy[i+dj]; + fz[i] = j * gz[i-dj] + aj2 * gz[i+dj]; + } + } + } +} + +/* + * ( ij | \nabla k ) + */ +void CINTnabla1k_3c1e(double *f, const double *g, + const FINT li, const FINT lj, const FINT lk, + const CINTEnvVars *envs) +{ + const FINT dj = envs->g_stride_j; + const FINT dk = envs->g_stride_k; + const double ak2 = -2 * envs->ak[0]; + FINT i, j, k, ptr; + const double *gx = g; + const double *gy = g + envs->g_size; + const double *gz = g + envs->g_size * 2; + double *fx = f; + double *fy = f + envs->g_size; + double *fz = f + envs->g_size * 2; + + for (j = 0; j <= lj; j++) { + ptr = dj * j; + for (i = ptr; i <= ptr+li; i++) { + fx[i] = ak2 * gx[i+dk]; + fy[i] = ak2 * gy[i+dk]; + fz[i] = ak2 * gz[i+dk]; + } + } + for (k = 1; k <= lk; k++) { + for (j = 0; j <= lj; j++) { + ptr = dj * j + dk * k; + for (i = ptr; i <= ptr+li; i++) { + fx[i] = k * gx[i-dk] + ak2 * gx[i+dk]; + fy[i] = k * gy[i-dk] + ak2 * gy[i+dk]; + fz[i] = k * gz[i-dk] + ak2 * gz[i+dk]; + } + } + } +} + +/* + * ( x^1 i j | k ) + * ri is the shift from the center R_O to the center of |i> + * r - R_O = (r-R_i) + ri, ri = R_i - R_O + */ +void CINTx1i_3c1e(double *f, const double *g, const double *ri, + const FINT li, const FINT lj, const FINT lk, + const CINTEnvVars *envs) +{ + FINT i, j, k, ptr; + const FINT dj = envs->g_stride_j; + const FINT dk = envs->g_stride_k; + const double *gx = g; + const double *gy = g + envs->g_size; + const double *gz = g + envs->g_size * 2; + double *fx = f; + double *fy = f + envs->g_size; + double *fz = f + envs->g_size * 2; + + for (k = 0; k <= lk; k++) { + for (j = 0; j <= lj; j++) { + ptr = dj * j + dk * k; + for (i = ptr; i <= ptr+li; i++) { + fx[i] = gx[i+1] + ri[0] * gx[i]; + fy[i] = gy[i+1] + ri[1] * gy[i]; + fz[i] = gz[i+1] + ri[2] * gz[i]; + } + } } +} + +/* + * ( i x^1 j | k ) + */ +void CINTx1j_3c1e(double *f, const double *g, const double *rj, + const FINT li, const FINT lj, const FINT lk, + const CINTEnvVars *envs) +{ + FINT i, j, k, ptr; + const FINT dj = envs->g_stride_j; + const FINT dk = envs->g_stride_k; + const double *gx = g; + const double *gy = g + envs->g_size; + const double *gz = g + envs->g_size * 2; + double *fx = f; + double *fy = f + envs->g_size; + double *fz = f + envs->g_size * 2; + + for (k = 0; k <= lk; k++) { + for (j = 0; j <= lj; j++) { + ptr = dj * j + dk * k; + for (i = ptr; i <= ptr+li; i++) { + fx[i] = gx[i+dj] + rj[0] * gx[i]; + fy[i] = gy[i+dj] + rj[1] * gy[i]; + fz[i] = gz[i+dj] + rj[2] * gz[i]; + } + } } +} + +/* + * ( ij | x^1 k ) + */ +void CINTx1k_3c1e(double *f, const double *g, const double *rk, + const FINT li, const FINT lj, const FINT lk, + const CINTEnvVars *envs) +{ + FINT i, j, k, ptr; + const FINT dj = envs->g_stride_j; + const FINT dk = envs->g_stride_k; + const double *gx = g; + const double *gy = g + envs->g_size; + const double *gz = g + envs->g_size * 2; + double *fx = f; + double *fy = f + envs->g_size; + double *fz = f + envs->g_size * 2; + + for (k = 0; k <= lk; k++) { + for (j = 0; j <= lj; j++) { + ptr = dj * j + dk * k; + for (i = ptr; i <= ptr+li; i++) { + fx[i] = gx[i+dk] + rk[0] * gx[i]; + fy[i] = gy[i+dk] + rk[1] * gy[i]; + fz[i] = gz[i+dk] + rk[2] * gz[i]; + } + } } +} + +/* + * Rys quadrature + + Code is edited based on + * PyQuante quantum chemistry program suite http://pyquante.sourceforge.net + * BDF program package + + Coefficients of Chebyshev polynomials are generated based on Toru Shiozaki's + integral project libslater + */ + +#include +#include +#include +#include +#include + +static double POLY_SMALLX_R0[] = { +// nroots = 1 +5.0000000000000000e-01, +// nroots = 2 +1.3069360623708470e-01, +2.8693063937629151e+00, +// nroots = 3 +6.0376924683279896e-02, +7.7682335593104601e-01, +6.6627997193856743e+00, +// nroots = 4 +3.4819897306147152e-02, +3.8156718508004406e-01, +1.7373072694588976e+00, +1.1846305648154912e+01, +// nroots = 5 +2.2665926631698637e-02, +2.3127169214090557e-01, +8.5734602411883609e-01, +2.9735303812034606e+00, +1.8415185975905100e+01, +// nroots = 6 +1.5933294950708051e-02, +1.5647046776795465e-01, +5.2658326320347937e-01, +1.4554949383527416e+00, +4.4772915489042244e+00, +2.6368226486820891e+01, +// nroots = 7 +1.1813808454790223e-02, +1.1337832545962978e-01, +3.6143546199827142e-01, +8.9527303800610059e-01, +2.1671830744997034e+00, +6.2459217468839974e+00, +3.5704994544697506e+01, +// nroots = 8 +9.1096129361797583e-03, +8.6130778786234360e-02, +2.6546936423055723e-01, +6.1752374342048377e-01, +1.3290252120652055e+00, +2.9891077977621077e+00, +8.2783291650163164e+00, +4.6425304325782918e+01, +// nroots = 9 +7.2388268576176690e-03, +6.7744856280706228e-02, +2.0415049332589749e-01, +4.5633199434791133e-01, +9.1729173690437338e-01, +1.8243932992566771e+00, +3.9197868892557834e+00, +1.0573996723107014e+01, +5.8529065180664020e+01, +// nroots = 10 +5.8908068184661301e-03, +5.4725924879562259e-02, +1.6232609261161096e-01, +3.5315267858751925e-01, +6.7944242243948438e-01, +1.2573939988964797e+00, +2.3797176188890110e+00, +4.9584689501831161e+00, +1.3132652926121416e+01, +7.2016228580573340e+01, +// nroots = 11 +4.8873361261651269e-03, +4.5157008761019399e-02, +1.3240037096506918e-01, +2.8253618374640332e-01, +5.2746670115882444e-01, +9.3166748944873068e-01, +1.6361250128213276e+00, +2.9941113975093119e+00, +6.1047380665207358e+00, +1.5954143802284950e+01, +8.6886766630657462e+01, +// nroots = 12 +4.1201918467690364e-03, +3.7911181291998906e-02, +1.1018828563899001e-01, +2.3179530831466225e-01, +4.2345630230694603e-01, +7.2421338523125789e-01, +1.2113317522159244e+00, +2.0525334008082456e+00, +3.6670630733185123e+00, +7.3583481234816475e+00, +1.9038376627614220e+01, +1.0314066236793083e+02, +// nroots = 13 +3.5205547919345487e-03, +3.2289011702114359e-02, +9.3214971024566495e-02, +1.9395959218782607e-01, +3.4863942062035819e-01, +5.8246762196717317e-01, +9.4178878042410219e-01, +1.5174658097736393e+00, +2.5060512608340129e+00, +4.3982595654500427e+00, +8.7191456120517863e+00, +2.2385292804867444e+01, +1.2077790499430500e+02, +// nroots = 14 +3.0429596866636517e-03, +2.7836958317494689e-02, +7.9934050123079720e-02, +1.6491083995350633e-01, +2.9275174955113165e-01, +4.8056334796006994e-01, +7.5805833071173867e-01, +1.1792349429563096e+00, +1.8494738526884431e+00, +2.9963211569901405e+00, +5.1875000243561145e+00, +1.0187030609882370e+01, +2.5994853806516272e+01, +1.3979848737030667e+02, +// nroots = 15 +2.6563882798588422e-03, +2.4250094342677907e-02, +6.9335687672495691e-02, +1.4207481953281492e-01, +2.4974878660205013e-01, +4.0442628385592422e-01, +6.2615572291363975e-01, +9.4929992942214436e-01, +1.4359478786754303e+00, +2.2069717422671000e+00, +3.5231083207720131e+00, +6.0346505430483566e+00, +1.1761935734646896e+01, +2.9867033445944998e+01, +1.6020240462202361e+02, +// nroots = 16 +2.3390891340939958e-03, +2.1317080945253201e-02, +6.0736095944339923e-02, +1.2376819871441241e-01, +2.1586001541338806e-01, +3.4579995866737606e-01, +5.2767337072352205e-01, +7.8452789304120707e-01, +1.1555935675460669e+00, +1.7115298466871347e+00, +2.5897019911803474e+00, +4.0862530420883099e+00, +6.9396189328516167e+00, +1.3443814172272431e+01, +3.4001813414873574e+01, +1.8198965332991693e+02, +// nroots = 17 +2.0754424341283091e-03, +1.8887592459816600e-02, +5.3658014548213083e-02, +1.0884885454501933e-01, +1.8862266668962116e-01, +2.9954903459405208e-01, +4.5185308380311651e-01, +6.6164964801649240e-01, +9.5509492609113844e-01, +1.3765373767867681e+00, +2.0057094213304625e+00, +2.9974863464885759e+00, +4.6856434232417712e+00, +7.9023399751558259e+00, +1.5232632558400770e+01, +3.8399180598022653e+01, +2.0516023103739158e+02, +// nroots = 18 +1.8539963414043730e-03, +1.6852276947378890e-02, +4.7759641118871647e-02, +9.6517662877457097e-02, +1.6636649640437165e-01, +2.6232651719296074e-01, +3.9202397022416274e-01, +5.6711232331318462e-01, +8.0578967544389657e-01, +1.1374575501399538e+00, +1.6118526781020055e+00, +2.3182957744259616e+00, +3.4301980006685246e+00, +5.3211990723247959e+00, +8.9227664393420767e+00, +1.7128366583322400e+01, +4.3059125399051126e+01, +2.2971413594275947e+02, +// nroots = 19 +1.6661998936375252e-03, +1.5130014686433138e-02, +4.2790695960997299e-02, +8.6200730889532062e-02, +1.4792271329238424e-01, +2.3186595750538547e-01, +3.4384897279841592e-01, +4.9253668994919914e-01, +6.9103506867637832e-01, +9.5970145594169631e-01, +1.3313348322389476e+00, +1.8613408062545294e+00, +2.6491513055224365e+00, +3.8877446160652291e+00, +5.9928609675506301e+00, +1.0000863418852175e+01, +1.9130998189134935e+01, +4.7981640664446111e+01, +2.5565136670034096e+02, +// nroots = 20 +1.5055636736750460e-03, +1.3659581309068787e-02, +3.8564342567293824e-02, +7.7476594928727063e-02, +1.3245147741657512e-01, +2.0658296700885234e-01, +3.0439699080823512e-01, +4.3248851020324230e-01, +6.0056920785975065e-01, +8.2323977038557739e-01, +1.1231054875957920e+00, +1.5365239604700129e+00, +2.1248567569558028e+00, +2.9981746126480338e+00, +4.3700575829188786e+00, +6.7005849497038312e+00, +1.1136604650698095e+01, +2.1240513731235975e+01, +5.3166720972969635e+01, +2.8297192228864293e+02, +// nroots = 21 +1.3670907867368810e-03, +1.2394054047073586e-02, +3.4938717738704779e-02, +7.0029665723141538e-02, +1.1933546517548120e-01, +1.8533975034810135e-01, +2.7162214849373179e-01, +3.8330281537433031e-01, +5.2775249147995862e-01, +7.1575249251405548e-01, +9.6345103210237271e-01, +1.2957976481725484e+00, +1.7528752562478540e+00, +2.4022925139112141e+00, +3.3652895418982895e+00, +4.8770850124786653e+00, +7.4443374249155490e+00, +1.2329970060272636e+01, +2.3456902742141821e+01, +5.8614362155227504e+01, +3.1167580192095022e+02, +// nroots = 22 +1.2468830266566071e-03, +1.1296974077260939e-02, +3.1804472951472436e-02, +6.3619574436888329e-02, +1.0811189954427899e-01, +1.6730017611467515e-01, +2.4405695487560791e-01, +3.4242592106441611e-01, +4.6811614228539372e-01, +6.2928567081422648e-01, +8.3781715700385528e-01, +1.1114655761383376e+00, +1.4776257531369692e+00, +1.9802761199884003e+00, +2.6935661694090105e+00, +3.7504379423093370e+00, +5.4087870441105492e+00, +8.2240924562866571e+00, +1.3580944085234208e+01, +2.5780157081866051e+01, +6.4324560961905945e+01, +3.4176300498341982e+02, +// nroots = 23 +1.1418631828867911e-03, +1.0339660911653800e-02, +2.9076181798097987e-02, +5.8060466666749251e-02, +9.8427835316294177e-02, +1.5183741234468401e-01, +2.2062391084280356e-01, +3.0802869139363409e-01, +4.1855186217289764e-01, +5.5849619707813158e-01, +7.3682598952358325e-01, +9.6656238513293491e-01, +1.2671304167611064e+00, +1.6684742780654425e+00, +2.2186404130584330e+00, +2.9986146322141836e+00, +4.1535747513207992e+00, +5.9651326283714123e+00, +9.0398297521904443e+00, +1.4889514507506986e+01, +2.8210270342431137e+01, +7.0297314830298916e+01, +3.7323353099141679e+02, +// nroots = 24 +1.0495759261988334e-03, +9.4992992354385325e-03, +2.6686295586583197e-02, +5.3206697955337431e-02, +9.0009970388381530e-02, +1.3847326383472791e-01, +2.0051570393946336e-01, +2.7876963531845217e-01, +3.7683660713108602e-01, +4.9967393580009961e-01, +6.5418912561449616e-01, +8.5017628790014732e-01, +1.1018357175881530e+00, +1.4303284449010452e+00, +1.8682541268706729e+00, +2.4679012551940342e+00, +3.3173886234481418e+00, +4.5746645870722178e+00, +6.5460972759896343e+00, +9.8915332475732622e+00, +1.6255671624263933e+01, +3.0747237423089796e+01, +7.6532621717181570e+01, +4.0608737955819714e+02, +// nroots = 25 +9.6804284738431225e-04, +8.7575539343254932e-03, +2.4580815547761405e-02, +4.8942752455150472e-02, +8.2643793737600238e-02, +1.2683727043286128e-01, +1.8311667069998602e-01, +2.5364456253704887e-01, +3.4134207545566181e-01, +4.5016937343104196e-01, +5.8554703532077257e-01, +7.5500228999917485e-01, +9.6918565647872623e-01, +1.2435195346086747e+00, +1.6009686601323014e+00, +2.0768956135707137e+00, +2.7280060286023411e+00, +3.6498491702681330e+00, +5.0136793389300003e+00, +7.1516614535243814e+00, +1.0779190085915269e+01, +1.7679407649692763e+01, +3.3391054222461705e+01, +8.3030479977314329e+01, +4.4032455037210190e+02, +// nroots = 26 +8.9565544579415254e-04, +8.0995527542570573e-03, +2.2716144347385257e-02, +4.5176009998213855e-02, +7.6158887961076630e-02, +1.1663848431984211e-01, +1.6794992820605648e-01, +2.3188820866452553e-01, +3.1085069091583328e-01, +4.0804436959930529e-01, +5.2779092420711327e-01, +6.7598365319794951e-01, +8.6078710994700591e-01, +1.0937368186145631e+00, +1.3915217951874832e+00, +1.7789794003868797e+00, +2.2943435454843417e+00, +2.9989128434113854e+00, +3.9959651029812480e+00, +5.4705964337941646e+00, +7.7818094208903092e+00, +1.1702789877157626e+01, +1.9160716276781699e+01, +3.6141717412159579e+01, +8.9790888273867822e+01, +4.7594504317971854e+02, +// nroots = 27 +8.3109512231001499e-04, +7.5131289999639658e-03, +2.1056762228657960e-02, +4.1831472800230959e-02, +7.0418380847064116e-02, +1.0764559262935150e-01, +1.5464094439970513e-01, +2.1290812273042228e-01, +2.8443540318795413e-01, +3.7185131035702607e-01, +4.7864959901382476e-01, +6.0951929142249150e-01, +7.7083812244638827e-01, +9.7142732494617945e-01, +1.2237373962444573e+00, +1.5457695551603108e+00, +1.9643035543347287e+00, +2.5205537131838662e+00, +3.2805879923783383e+00, +4.3557112384146945e+00, +5.9453975688643608e+00, +8.4365283763879209e+00, +1.2662324149042576e+01, +2.0699592351914731e+01, +3.8999224268126255e+01, +9.6813845511527404e+01, +5.1294885777328875e+02, +// nroots = 28 +7.7327265934614168e-04, +6.9882508946790788e-03, +1.9573489101087662e-02, +3.8847864637965371e-02, +6.5311250720158837e-02, +9.9672659091338711e-02, +1.4289191032726364e-01, +1.9623917849107639e-01, +2.6137903585278394e-01, +3.4048907901994535e-01, +4.3642861876513317e-01, +5.5298158998816316e-01, +6.9521214980263679e-01, +8.6999572387224722e-01, +1.0868307890446043e+00, +1.3591137397500017e+00, +1.7062043430069920e+00, +2.1568951145849722e+00, +2.7554903420777213e+00, +3.5730040885853245e+00, +4.7290670414068323e+00, +6.4380677720692976e+00, +9.1158078193148011e+00, +1.3657785936164659e+01, +2.2296031630204965e+01, +4.1963572543442723e+01, +1.0409935078594111e+02, +5.5133599398118213e+02, +// nroots = 29 +7.2128194564740754e-04, +6.5165867490334173e-03, +1.8242169108187746e-02, +3.6174706944078615e-02, +6.0746630485518080e-02, +9.2568726696294054e-02, +1.3246337474487627e-01, +1.8151161540602556e-01, +2.4111887374480270e-01, +3.1310655640913304e-01, +3.9984041967064188e-01, +5.0441237267625860e-01, +6.3090166347065468e-01, +7.8475672612934000e-01, +9.7336500077332955e-01, +1.2069236234854512e+00, +1.4998064894190901e+00, +1.8727788041083879e+00, +2.3567166558988348e+00, +2.9991242138096359e+00, +3.8761386831078006e+00, +5.1160156250390809e+00, +6.9485946963461123e+00, +9.8196390688702735e+00, +1.4689169468495249e+01, +2.3950030589416851e+01, +4.5034760371338379e+01, +1.1164740334510041e+02, +5.9110645166061056e+02, +// nroots = 30 +6.7436423858690424e-04, +6.0911701752723131e-03, +1.7042663914726686e-02, +3.3770100579734327e-02, +5.6649534609952659e-02, +8.6210122382939763e-02, +1.2316086250453281e-01, +1.6842816229032329e-01, +2.2320778254362922e-01, +2.8903640974860378e-01, +3.6789065056317111e-01, +4.6232515675023911e-01, +5.7566774544675881e-01, +7.1229929883268572e-01, +8.7806261702092869e-01, +1.0808722364210885e+00, +1.3316459770568605e+00, +1.6457673300845621e+00, +2.0454542277297771e+00, +2.5637374631125205e+00, +3.2514312621986456e+00, +4.1899732254466091e+00, +5.5165429945418198e+00, +7.4769680832474528e+00, +1.0548014896887539e+01, +1.5756469932714268e+01, +2.5661586286947824e+01, +4.8212786190469124e+01, +1.1945800255953849e+02, +6.3226023069200130e+02, +// nroots = 31 +6.3188030795311258e-04, +5.7061398509158142e-03, +1.5958074377719466e-02, +3.1599024262999015e-02, +5.2957614335718592e-02, +8.0494684232131519e-02, +1.1482497679045181e-01, +1.5674738549368780e-01, +2.0728641098615663e-01, +2.6774869366161896e-01, +3.3980028211803459e-01, +4.2557300057118946e-01, +5.2781244442213382e-01, +6.5008669605942015e-01, +7.9708543296514911e-01, +9.7505658701549880e-01, +1.1924574198151743e+00, +1.4609489039066195e+00, +1.7969565829860152e+00, +2.2241986989346771e+00, +2.7779321228812770e+00, +3.5123915105929826e+00, +4.5144922723425349e+00, +5.9306374689397341e+00, +8.0231793507898264e+00, +1.1300929244520692e+01, +1.6859683287482135e+01, +2.7430696248828827e+01, +5.1497648686801327e+01, +1.2753114789911722e+02, +6.7479733097461019e+02, +}; + +static double POLY_SMALLX_R1[] = { +// nroots = 1 +-2.0000000000000001e-01, +// nroots = 2 +-2.9043023608241049e-02, +-6.3762364305842567e-01, +// nroots = 3 +-9.2887576435815231e-03, +-1.1951128552785324e-01, +-1.0250461106747191e+00, +// nroots = 4 +-4.0964585066055473e-03, +-4.4890257068240479e-02, +-2.0438909052457618e-01, +-1.3936830174299895e+00, +// nroots = 5 +-2.1586596792093939e-03, +-2.2025875441991007e-02, +-8.1652002297032011e-02, +-2.8319336963842484e-01, +-1.7538272358004856e+00, +// nroots = 6 +-1.2746635960566440e-03, +-1.2517637421436372e-02, +-4.2126661056278353e-02, +-1.1643959506821934e-01, +-3.5818332391233798e-01, +-2.1094581189456711e+00, +// nroots = 7 +-8.1474541067518772e-04, +-7.8191948592848132e-03, +-2.4926583586087684e-02, +-6.1742968138351763e-02, +-1.4946090168963472e-01, +-4.3075322392303428e-01, +-2.4624134168756902e+00, +// nroots = 8 +-5.5209775370786412e-04, +-5.2200471991657189e-03, +-1.6089052377609530e-02, +-3.7425681419423255e-02, +-8.0546982549406398e-02, +-1.8115804834921864e-01, +-5.0171691909189797e-01, +-2.8136548076232071e+00, +// nroots = 9 +-3.9128793824960370e-04, +-3.6618841232814174e-03, +-1.1035161801399865e-02, +-2.4666594289076287e-02, +-4.9583337129966133e-02, +-9.8615854013874446e-02, +-2.1188037239220453e-01, +-5.7156739043821692e-01, +-3.1637332530088660e+00, +// nroots = 10 +-2.8735643016907951e-04, +-2.6695573111981587e-03, +-7.9183459810541930e-03, +-1.7226959931098500e-02, +-3.3143532801926071e-02, +-6.1336292629096574e-02, +-1.1608378628726883e-01, +-2.4187653415527396e-01, +-6.4061721590836185e-01, +-3.5129867600279674e+00, +// nroots = 11 +-2.1721493894067231e-04, +-2.0069781671564176e-03, +-5.8844609317808515e-03, +-1.2557163722062370e-02, +-2.3442964495947752e-02, +-4.1407443975499142e-02, +-7.2716667236503454e-02, +-1.3307161766708053e-01, +-2.7132169184536603e-01, +-7.0907305787933106e-01, +-3.8616340724736649e+00, +// nroots = 12 +-1.6817109578649129e-04, +-1.5473951547754655e-03, +-4.4974810464893881e-03, +-9.4610329924351942e-03, +-1.7283930706405961e-02, +-2.9559730009439098e-02, +-4.9442112335343846e-02, +-8.3776873502377364e-02, +-1.4967604380891888e-01, +-3.0034073973394482e-01, +-7.7707659704547827e-01, +-4.2098229537930951e+00, +// nroots = 13 +-1.3285112422394522e-04, +-1.2184532717779003e-03, +-3.5175460763987357e-03, +-7.3192298938802294e-03, +-1.3156204551711631e-02, +-2.1979910262912194e-02, +-3.5539199261286875e-02, +-5.7262860746175065e-02, +-9.4567972106943884e-02, +-1.6597205907358650e-01, +-3.2902436271893531e-01, +-8.4472803037235644e-01, +-4.5576567922379247e+00, +// nroots = 14 +-1.0677051532153163e-04, +-9.7673537956121715e-04, +-2.8047035130905162e-03, +-5.7863452615265383e-03, +-1.0271991212320409e-02, +-1.6861871858248067e-02, +-2.6598537919710129e-02, +-4.1376664665133671e-02, +-6.4893819392576949e-02, +-1.0513407568386457e-01, +-1.8201754471424963e-01, +-3.5743967052218845e-01, +-9.1210013356197439e-01, +-4.9052100831686554e+00, +// nroots = 15 +-8.7094697700289907e-05, +-7.9508506041566917e-04, +-2.2733012351637931e-03, +-4.6581908043545877e-03, +-8.1884848066245946e-03, +-1.3259878159210630e-02, +-2.0529695833234090e-02, +-3.1124587849906373e-02, +-4.7080258317227223e-02, +-7.2359729254659014e-02, +-1.1551174822203321e-01, +-1.9785739485404447e-01, +-3.8563723720153753e-01, +-9.7924699822770489e-01, +-5.2525378564597904e+00, +// nroots = 16 +-7.1971973356738328e-05, +-6.5591018293086772e-04, +-1.8688029521335360e-03, +-3.8082522681357664e-03, +-6.6418466281042482e-03, +-1.0639998728226956e-02, +-1.6236103714569908e-02, +-2.4139319785883295e-02, +-3.5556725155263598e-02, +-5.2662456821142609e-02, +-7.9683138190164524e-02, +-1.2573086283348647e-01, +-2.1352673639543437e-01, +-4.1365582068530554e-01, +-1.0462096435345716e+00, +-5.5996816409205206e+00, +// nroots = 17 +-6.0157751713864028e-05, +-5.4746644811062611e-04, +-1.5553047695134228e-03, +-3.1550392621744732e-03, +-5.4673236721629326e-03, +-8.6825807128710752e-03, +-1.3097190834872943e-02, +-1.9178250667144705e-02, +-2.7683910901192418e-02, +-3.9899634109761398e-02, +-5.8136504966100365e-02, +-8.6883662217060162e-02, +-1.3581575139831223e-01, +-2.2905333261321234e-01, +-4.4152558140292086e-01, +-1.1130197274789173e+00, +-5.9466733634026543e+00, +// nroots = 18 +-5.0794420312448578e-05, +-4.6170621773640794e-04, +-1.3084833183252507e-03, +-2.6443195308892354e-03, +-4.5579862028594974e-03, +-7.1870278683002940e-03, +-1.0740382745867472e-02, +-1.5537323926388621e-02, +-2.2076429464216344e-02, +-3.1163220551779554e-02, +-4.4160347345260427e-02, +-6.3514952723998944e-02, +-9.3978027415576024e-02, +-1.4578627595410401e-01, +-2.4445935450252265e-01, +-4.6927031735129865e-01, +-1.1797020657274282e+00, +-6.2935379710345059e+00, +// nroots = 19 +-4.3277919315260391e-05, +-3.9298739445280882e-04, +-1.1114466483375923e-03, +-2.2389800231047289e-03, +-3.8421483972047852e-03, +-6.0224924027372853e-03, +-8.9311421506082060e-03, +-1.2793160777901276e-02, +-1.7948962822763075e-02, +-2.4927310543940165e-02, +-3.4580125512699934e-02, +-4.8346514448169599e-02, +-6.8809124818764583e-02, +-1.0098037963805791e-01, +-1.5565872642988648e-01, +-2.5976268620395260e-01, +-4.9690904387363471e-01, +-1.2462763808947042e+00, +-6.6402952389698946e+00, +// nroots = 20 +-3.7174411695680151e-05, +-3.3727361256959967e-04, +-9.5220598931589691e-04, +-1.9130023439191868e-03, +-3.2704068497919785e-03, +-5.1008140002185764e-03, +-7.5159750816848189e-03, +-1.0678728646993636e-02, +-1.4828869329870386e-02, +-2.0326907910754997e-02, +-2.7730999693723259e-02, +-3.7938863221481801e-02, +-5.2465598937180315e-02, +-7.4029002781432929e-02, +-1.0790265636836738e-01, +-1.6544654196799582e-01, +-2.7497789260982952e-01, +-5.2445712916632037e-01, +-1.3127585425424602e+00, +-6.9869610441640235e+00, +// nroots = 21 +-3.2166842040867788e-05, +-2.9162480110761377e-04, +-8.2208747620481830e-04, +-1.6477568405445066e-03, +-2.8078932982466163e-03, +-4.3609353023082676e-03, +-6.3911093763231001e-03, +-9.0188897735136529e-03, +-1.2417705681881379e-02, +-1.6841235117977776e-02, +-2.2669436049467591e-02, +-3.0489356427589372e-02, +-4.1244123676420094e-02, +-5.6524529739087392e-02, +-7.9183283338783286e-02, +-1.1475494147008623e-01, +-1.7516088058624821e-01, +-2.9011694259465026e-01, +-5.5192712334451344e-01, +-1.3791614624759412e+00, +-7.3335482804929466e+00, +// nroots = 22 +-2.8019843295654089e-05, +-2.5386458600586381e-04, +-7.1470725733645919e-04, +-1.4296533581323221e-03, +-2.4294808886354828e-03, +-3.7595545194309024e-03, +-5.4844259522608520e-03, +-7.6949645183014854e-03, +-1.0519463871581881e-02, +-1.4141251029533179e-02, +-1.8827351842783266e-02, +-2.4976754519962643e-02, +-3.3205073104201552e-02, +-4.4500586966031465e-02, +-6.0529576840651925e-02, +-8.4279504321558132e-02, +-1.2154577627214719e-01, +-1.8481106643340806e-01, +-3.0518975472436422e-01, +-5.7932937262620343e-01, +-1.4454957519529426e+00, +-7.6800675277172985e+00, +// nroots = 23 +-2.4556197481436369e-05, +-2.2235829917535054e-04, +-6.2529423221716106e-04, +-1.2486121863817042e-03, +-2.1167276412106277e-03, +-3.2653206955846024e-03, +-4.7446002331785709e-03, +-6.6242729331964312e-03, +-9.0011153155461852e-03, +-1.2010670904906056e-02, +-1.5845720204808240e-02, +-2.0786287852321179e-02, +-2.7250116489486158e-02, +-3.5881167270224570e-02, +-4.7712697055020063e-02, +-6.4486336176649103e-02, +-8.9324188200447296e-02, +-1.2828242211551424e-01, +-1.9440494090732141e-01, +-3.2020461306466635e-01, +-6.0667248048238998e-01, +-1.5117702114042777e+00, +-8.0265275482025125e+00, +// nroots = 24 +-2.1640740746367700e-05, +-1.9586183990594915e-04, +-5.5023289869243698e-04, +-1.0970453186667512e-03, +-1.8558756781109594e-03, +-2.8551188419531528e-03, +-4.1343444111229559e-03, +-5.7478275323392201e-03, +-7.7698269511564128e-03, +-1.0302555377321641e-02, +-1.3488435579680333e-02, +-1.7529407997941181e-02, +-2.2718262218312437e-02, +-2.9491308142289591e-02, +-3.8520703646817998e-02, +-5.0884561962763600e-02, +-6.8399765431920445e-02, +-9.4322981176746756e-02, +-1.3497107785545637e-01, +-2.0394913912522192e-01, +-3.3516848709822544e-01, +-6.3396365820803702e-01, +-1.5779922003542592e+00, +-8.3729356609937557e+00, +// nroots = 25 +-1.9169165294738857e-05, +-1.7341690959060381e-04, +-4.8674882272794860e-04, +-9.6916341495347468e-04, +-1.6365107670811929e-03, +-2.5116291174824014e-03, +-3.6260726871284363e-03, +-5.0226646046940366e-03, +-6.7592490189239962e-03, +-8.9142450184364740e-03, +-1.1594990798431138e-02, +-1.4950540396023263e-02, +-1.9191795177796560e-02, +-2.4624149200171776e-02, +-3.1702349705590126e-02, +-4.1126645813281459e-02, +-5.4019921358462203e-02, +-7.2274240995408578e-02, +-9.9280778988712889e-02, +-1.4161705848563130e-01, +-2.1344930863198552e-01, +-3.5008728019193586e-01, +-6.6120899450419213e-01, +-1.6441679203428579e+00, +-8.7192980271703355e+00, +// nroots = 26 +-1.7060103729412429e-05, +-1.5427719531918205e-04, +-4.3268846375971913e-04, +-8.6049542853740670e-04, +-1.4506454849728882e-03, +-2.2216854156160404e-03, +-3.1990462515439329e-03, +-4.4169182602766767e-03, +-5.9209655412539672e-03, +-7.7722737066534342e-03, +-1.0053160461087871e-02, +-1.2875879108532372e-02, +-1.6395944951371543e-02, +-2.0833082259325012e-02, +-2.6505177051190154e-02, +-3.3885321912131047e-02, +-4.3701781818749362e-02, +-5.7122149398312110e-02, +-7.6113621009166618e-02, +-1.0420183683417455e-01, +-1.4822494135029160e-01, +-2.2291028337443097e-01, +-3.6496602431965136e-01, +-6.8841366499351586e-01, +-1.7103026337879585e+00, +-9.0656198700898774e+00, +// nroots = 27 +-1.5249451785504861e-05, +-1.3785557798099020e-04, +-3.8636260970014607e-04, +-7.6754995963726534e-04, +-1.2920803825149380e-03, +-1.9751484886119542e-03, +-2.8374485210955072e-03, +-3.9065710592738039e-03, +-5.2189982236321856e-03, +-6.8229598230646988e-03, +-8.7825614497949490e-03, +-1.1183840209587001e-02, +-1.4143818760484188e-02, +-1.7824354586168430e-02, +-2.2453897178797380e-02, +-2.8362744131381849e-02, +-3.6042267052013369e-02, +-4.6248691985025070e-02, +-6.0194275089510793e-02, +-7.9921307126875132e-02, +-1.0908986364888736e-01, +-1.5479868580528294e-01, +-2.3233622291821240e-01, +-3.7980903398008681e-01, +-7.1558209666286710e-01, +-1.7764008350738973e+00, +-9.4119056472163081e+00, +// nroots = 28 +-1.3686241758338792e-05, +-1.2368585654299255e-04, +-3.4643343541748077e-04, +-6.8757282545071452e-04, +-1.1559513401798024e-03, +-1.7641178600236939e-03, +-2.5290603597745778e-03, +-3.4732597963022371e-03, +-4.6261776257129905e-03, +-6.0263553808839881e-03, +-7.7244003321262512e-03, +-9.7872847785515603e-03, +-1.2304639819515696e-02, +-1.5398154404818535e-02, +-1.9235943168931048e-02, +-2.4055110438053130e-02, +-3.0198306955875963e-02, +-3.8175134771415438e-02, +-4.8769740567747279e-02, +-6.3239010417439373e-02, +-8.3700301617820050e-02, +-1.1394810216051854e-01, +-1.6134173131530621e-01, +-2.4173072453388778e-01, +-3.9462002885318520e-01, +-7.4271809811403044e-01, +-1.8424663855918781e+00, +-9.7581591855076493e+00, +// nroots = 29 +-1.2329605908502692e-05, +-1.1139464528262253e-04, +-3.1183195056731187e-04, +-6.1837105887313872e-04, +-1.0384039399233859e-03, +-1.5823713965178472e-03, +-2.2643311922201071e-03, +-3.1027626565132576e-03, +-4.1216901494838072e-03, +-5.3522488275065472e-03, +-6.8348789687289208e-03, +-8.6224337209616850e-03, +-1.0784643820011191e-02, +-1.3414644891099829e-02, +-1.6638717961937256e-02, +-2.0631173051033354e-02, +-2.5637717767847696e-02, +-3.2013312890741670e-02, +-4.0285754801689486e-02, +-5.1267080577942499e-02, +-6.6258780907825651e-02, +-8.7453258547676604e-02, +-1.1877939651873697e-01, +-1.6785707810034656e-01, +-2.5109691399137180e-01, +-4.0940223229772399e-01, +-7.6982496361262176e-01, +-1.9085026212837679e+00, +-1.0104383789070267e+01, +// nroots = 30 +-1.1146516340279409e-05, +-1.0068049876483163e-04, +-2.8169692421035848e-04, +-5.5818348065676566e-04, +-9.3635594396615962e-04, +-1.4249607005444589e-03, +-2.0357167356121128e-03, +-2.7839365667822031e-03, +-3.6893848354318877e-03, +-4.7774613181587400e-03, +-6.0808371993912582e-03, +-7.6417381281031257e-03, +-9.5151693462274187e-03, +-1.1773542129465880e-02, +-1.4513431686296341e-02, +-1.7865656800348573e-02, +-2.2010677306724968e-02, +-2.7202765786521688e-02, +-3.3809160788921939e-02, +-4.2375825836570589e-02, +-5.3742665490886701e-02, +-6.9255755792505938e-02, +-9.1182528835401983e-02, +-1.2358624930987525e-01, +-1.7434735366756263e-01, +-2.6043751954899613e-01, +-4.2415845102393096e-01, +-7.9690555686725828e-01, +-1.9745124390006361e+00, +-1.0450582325487625e+01, +// nroots = 31 +-1.0110084927249801e-05, +-9.1298237614653030e-05, +-2.5532919004351141e-04, +-5.0558438820798421e-04, +-8.4732182937149742e-04, +-1.2879149477141043e-03, +-1.8371996286472290e-03, +-2.5079581678990048e-03, +-3.3165825757785062e-03, +-4.2839790985859027e-03, +-5.4368045138885540e-03, +-6.8091680091390315e-03, +-8.4449991107541419e-03, +-1.0401387136950723e-02, +-1.2753366927442385e-02, +-1.5600905392247981e-02, +-1.9079318717042791e-02, +-2.3375182462505910e-02, +-2.8751305327776241e-02, +-3.5587179182954835e-02, +-4.4446913966100433e-02, +-5.6198264169487720e-02, +-7.2231876357480559e-02, +-9.4890199503035746e-02, +-1.2837086961263722e-01, +-1.8081486791233109e-01, +-2.6975493259971417e-01, +-4.3889113998126128e-01, +-8.2396237898882119e-01, +-2.0404983663858753e+00, +-1.0796757295593762e+01, +}; + +static double POLY_SMALLX_W0[] = { +// nroots = 1 +1.0000000000000000e+00, +// nroots = 2 +6.5214515486254609e-01, +3.4785484513745385e-01, +// nroots = 3 +4.6791393457269104e-01, +3.6076157304813861e-01, +1.7132449237917036e-01, +// nroots = 4 +3.6268378337836199e-01, +3.1370664587788727e-01, +2.2238103445337448e-01, +1.0122853629037626e-01, +// nroots = 5 +2.9552422471475287e-01, +2.6926671930999635e-01, +2.1908636251598204e-01, +1.4945134915058059e-01, +6.6671344308688138e-02, +// nroots = 6 +2.4914704581340277e-01, +2.3349253653835481e-01, +2.0316742672306592e-01, +1.6007832854334622e-01, +1.0693932599531843e-01, +4.7175336386511828e-02, +// nroots = 7 +2.1526385346315779e-01, +2.0519846372129560e-01, +1.8553839747793782e-01, +1.5720316715819355e-01, +1.2151857068790319e-01, +8.0158087159760208e-02, +3.5119460331751860e-02, +// nroots = 8 +1.8945061045506850e-01, +1.8260341504492358e-01, +1.6915651939500254e-01, +1.4959598881657674e-01, +1.2462897125553388e-01, +9.5158511682492786e-02, +6.2253523938647894e-02, +2.7152459411754096e-02, +// nroots = 9 +1.6914238296314360e-01, +1.6427648374583273e-01, +1.5468467512626524e-01, +1.4064291467065065e-01, +1.2255520671147846e-01, +1.0094204410628717e-01, +7.6425730254889052e-02, +4.9714548894969797e-02, +2.1616013526483312e-02, +// nroots = 10 +1.5275338713072584e-01, +1.4917298647260374e-01, +1.4209610931838204e-01, +1.3168863844917664e-01, +1.1819453196151841e-01, +1.0193011981724044e-01, +8.3276741576704755e-02, +6.2672048334109068e-02, +4.0601429800386939e-02, +1.7614007139152118e-02, +// nroots = 11 +1.3925187285563198e-01, +1.3654149834601517e-01, +1.3117350478706238e-01, +1.2325237681051242e-01, +1.1293229608053922e-01, +1.0041414444288096e-01, +8.5941606217067729e-02, +6.9796468424520489e-02, +5.2293335152683286e-02, +3.3774901584814152e-02, +1.4627995298272200e-02, +// nroots = 12 +1.2793819534675216e-01, +1.2583745634682830e-01, +1.2167047292780339e-01, +1.1550566805372560e-01, +1.0744427011596563e-01, +9.7618652104113884e-02, +8.6190161531953274e-02, +7.3346481411080300e-02, +5.9298584915436783e-02, +4.4277438817419808e-02, +2.8531388628933663e-02, +1.2341229799987200e-02, +// nroots = 13 +1.1832141527926228e-01, +1.1666044348529658e-01, +1.1336181654631966e-01, +1.0847184052857659e-01, +1.0205916109442542e-01, +9.4213800355914146e-02, +8.5045894313485235e-02, +7.4684149765659749e-02, +6.3274046329574840e-02, +5.0975825297147809e-02, +3.7962383294362766e-02, +2.4417851092631910e-02, +1.0551372617343006e-02, +// nroots = 14 +1.1004701301647520e-01, +1.0871119225829413e-01, +1.0605576592284642e-01, +1.0211296757806076e-01, +9.6930657997929923e-02, +9.0571744393032838e-02, +8.3113417228901212e-02, +7.4646214234568783e-02, +6.5272923966999602e-02, +5.5107345675716748e-02, +4.4272934759004227e-02, +3.2901427782304378e-02, +2.1132112592771261e-02, +9.1242825930945171e-03, +// nroots = 15 +1.0285265289355884e-01, +1.0176238974840550e-01, +9.9593420586795267e-02, +9.6368737174644253e-02, +9.2122522237786122e-02, +8.6899787201082976e-02, +8.0755895229420213e-02, +7.3755974737705204e-02, +6.5974229882180491e-02, +5.7493156217619065e-02, +4.8402672830594053e-02, +3.8799192569627050e-02, +2.8784707883323369e-02, +1.8466468311090958e-02, +7.9681924961666050e-03, +// nroots = 16 +9.6540088514727798e-02, +9.5638720079274861e-02, +9.3844399080804566e-02, +9.1173878695763891e-02, +8.7652093004403811e-02, +8.3311924226946749e-02, +7.8193895787070311e-02, +7.2345794108848505e-02, +6.5822222776361849e-02, +5.8684093478535544e-02, +5.0998059262376175e-02, +4.2835898022226683e-02, +3.4273862913021431e-02, +2.5392065309262059e-02, +1.6274394730905670e-02, +7.0186100094700964e-03, +// nroots = 17 +9.0956740330259869e-02, +9.0203044370640736e-02, +8.8701897835693863e-02, +8.6465739747035752e-02, +8.3513099699845661e-02, +7.9868444339771846e-02, +7.5561974660031936e-02, +7.0629375814255727e-02, +6.5111521554076415e-02, +5.9054135827524494e-02, +5.2507414572678109e-02, +4.5525611523353271e-02, +3.8166593796387517e-02, +3.0491380638446131e-02, +2.2563721985494969e-02, +1.4450162748595036e-02, +6.2291405559086847e-03, +// nroots = 18 +8.5983275670394751e-02, +8.5346685739338624e-02, +8.4078218979661931e-02, +8.2187266704339706e-02, +7.9687828912071601e-02, +7.6598410645870668e-02, +7.2941885005653059e-02, +6.8745323835736449e-02, +6.4039797355015485e-02, +5.8860144245324819e-02, +5.3244713977759921e-02, +4.7235083490265978e-02, +4.0875750923644892e-02, +3.4213810770307232e-02, +2.7298621498568779e-02, +2.0181515297735472e-02, +1.2915947284065574e-02, +5.5657196642450455e-03, +// nroots = 19 +8.1525029280385783e-02, +8.0982493770597103e-02, +7.9901033243527819e-02, +7.8287844658210953e-02, +7.6153663548446396e-02, +7.3512692584743453e-02, +7.0382507066898956e-02, +6.6783937979140409e-02, +6.2740933392133061e-02, +5.8280399146997203e-02, +5.3432019910332321e-02, +4.8228061860758682e-02, +4.2703158504674432e-02, +3.6894081594024741e-02, +3.0839500545175053e-02, +2.4579739738232374e-02, +1.8156577709613236e-02, +1.1613444716468675e-02, +5.0028807496393457e-03, +// nroots = 20 +7.7505947978424805e-02, +7.7039818164247972e-02, +7.6110361900626242e-02, +7.4723169057968261e-02, +7.2886582395804062e-02, +7.0611647391286780e-02, +6.7912045815233898e-02, +6.4804013456601042e-02, +6.1306242492928938e-02, +5.7439769099391552e-02, +5.3227846983936823e-02, +4.8695807635072232e-02, +4.3870908185673269e-02, +3.8782167974472016e-02, +3.3460195282547844e-02, +2.7937006980023400e-02, +2.2245849194166958e-02, +1.6421058381907890e-02, +1.0498284531152813e-02, +4.5212770985331909e-03, +// nroots = 21 +7.3864234232172879e-02, +7.3460813453467527e-02, +7.2656175243804105e-02, +7.1454714265170985e-02, +6.9862992492594159e-02, +6.7889703376521948e-02, +6.5545624364908975e-02, +6.2843558045002579e-02, +5.9798262227586656e-02, +5.6426369358018383e-02, +5.2746295699174071e-02, +4.8778140792803244e-02, +4.4543577771965881e-02, +4.0065735180692265e-02, +3.5369071097592110e-02, +3.0479240699603467e-02, +2.5422959526113047e-02, +2.0227869569052644e-02, +1.4922443697357493e-02, +9.5362203017485027e-03, +4.1059986046490847e-03, +// nroots = 22 +7.0549157789354069e-02, +7.0197685473558216e-02, +6.9496491861572585e-02, +6.8449070269366655e-02, +6.7060638906293657e-02, +6.5338114879181439e-02, +6.3290079733203858e-02, +6.0926736701561970e-02, +5.8259859877595493e-02, +5.5302735563728056e-02, +5.2070096091704460e-02, +4.8578046448352036e-02, +4.4843984081970031e-02, +4.0886512310346221e-02, +3.6725347813808873e-02, +3.2381222812069822e-02, +2.7875782821281010e-02, +2.3231481902019211e-02, +1.8471481736814750e-02, +1.3619586755579985e-02, +8.7004813675248434e-03, +3.7454048031127776e-03, +// nroots = 23 +6.7518685849036461e-02, +6.7210613600678176e-02, +6.6595874768454882e-02, +6.5677274267781208e-02, +6.4459003467139064e-02, +6.2946621064394512e-02, +6.1147027724650478e-02, +5.9068434595546317e-02, +5.6720325843991233e-02, +5.4113415385856754e-02, +5.1259598007143019e-02, +4.8171895101712200e-02, +4.4864395277318128e-02, +4.1352190109678728e-02, +3.7651305357386068e-02, +3.3778627999106900e-02, +2.9751829552202756e-02, +2.5589286397130012e-02, +2.1309998754136500e-02, +1.6933514007836239e-02, +1.2479883770988685e-02, +7.9698982297246226e-03, +3.4303008681070483e-03, +// nroots = 24 +6.4737696812683918e-02, +6.4466164435950088e-02, +6.3924238584648185e-02, +6.3114192286254020e-02, +6.2039423159892665e-02, +6.0704439165893881e-02, +5.9114839698395635e-02, +5.7277292100403214e-02, +5.5199503699984165e-02, +5.2890189485193667e-02, +5.0359035553854473e-02, +4.7616658492490478e-02, +4.4674560856694280e-02, +4.1545082943464748e-02, +3.8241351065830709e-02, +3.4777222564770442e-02, +3.1167227832798090e-02, +2.7426509708356948e-02, +2.3570760839324380e-02, +1.9616160457355529e-02, +1.5579315722943849e-02, +1.1477234579234540e-02, +7.3275539012762625e-03, +3.1533460523058385e-03, +// nroots = 25 +6.2176616655347260e-02, +6.1936067420683243e-02, +6.1455899590316665e-02, +6.0737970841770218e-02, +5.9785058704265460e-02, +5.8600849813222444e-02, +5.7189925647728380e-02, +5.5557744806212520e-02, +5.3710621888996245e-02, +5.1655703069581137e-02, +4.9400938449466317e-02, +4.6955051303948434e-02, +4.4327504338803274e-02, +4.1528463090147696e-02, +3.8568756612587678e-02, +3.5459835615146151e-02, +3.2213728223578014e-02, +2.8842993580535197e-02, +2.5360673570012392e-02, +2.1780243170124794e-02, +1.8115560713489392e-02, +1.4380822761485574e-02, +1.0590548383650969e-02, +6.7597991957454012e-03, +2.9086225531551411e-03, +// nroots = 26 +5.9810365745291860e-02, +5.9596260171248160e-02, +5.9168815466042968e-02, +5.8529561771813871e-02, +5.7680787452526826e-02, +5.6625530902368597e-02, +5.5367569669302653e-02, +5.3911406932757262e-02, +5.2262255383906990e-02, +5.0426018566342379e-02, +4.8409269744074897e-02, +4.6219228372784790e-02, +4.3863734259000406e-02, +4.1351219500560268e-02, +3.8690678310423977e-02, +3.5891634835097233e-02, +3.2964109089718800e-02, +2.9918581147143946e-02, +2.6765953746504013e-02, +2.3517513553984463e-02, +2.0184891507980793e-02, +1.6780023396300737e-02, +1.3315114982340961e-02, +9.8026345794627514e-03, +6.2555239629732773e-03, +2.6913169500471113e-03, +// nroots = 27 +5.7617536707147025e-02, +5.7426137054112113e-02, +5.7043973558794599e-02, +5.6472315730625965e-02, +5.5713062560589985e-02, +5.4768736213057986e-02, +5.3642473647553611e-02, +5.2338016198298747e-02, +5.0859697146188147e-02, +4.9212427324528886e-02, +4.7401678806444990e-02, +4.5433466728276715e-02, +4.3314329309597013e-02, +4.1051306136644976e-02, +3.8651914782102517e-02, +3.6124125840383554e-02, +3.3476336464372647e-02, +3.0717342497870677e-02, +2.7856309310595871e-02, +2.4902741467208774e-02, +2.1866451422853084e-02, +1.8757527621469379e-02, +1.5586303035924131e-02, +1.2363328128847644e-02, +9.0993694555093971e-03, +5.8056110152399851e-03, +2.4974818357615860e-03, +// nroots = 28 +5.5579746306514397e-02, +5.5407952503245123e-02, +5.5064895901762424e-02, +5.4551636870889424e-02, +5.3869761865714488e-02, +5.3021378524010766e-02, +5.2009109151741402e-02, +5.0836082617798484e-02, +4.9505924683047577e-02, +4.8022746793600260e-02, +4.6391133373001894e-02, +4.4616127652692281e-02, +4.2703216084667088e-02, +4.0658311384744517e-02, +3.8487734259247661e-02, +3.6198193872315189e-02, +3.3796767115611762e-02, +3.1290876747310445e-02, +2.8688268473822741e-02, +2.5996987058391954e-02, +2.3225351562565315e-02, +2.0381929882402571e-02, +1.7475512911400946e-02, +1.4515089278021472e-02, +1.1509824340383383e-02, +8.4690631633078869e-03, +5.4025222460153382e-03, +2.3238553757732156e-03, +// nroots = 29 +5.3681119863334847e-02, +5.3526343304058255e-02, +5.3217236446579011e-02, +5.2754690526370836e-02, +5.2140039183669822e-02, +5.1375054618285725e-02, +5.0461942479953129e-02, +4.9403335508962393e-02, +4.8202285945417749e-02, +4.6862256729026344e-02, +4.5387111514819806e-02, +4.3781103533640252e-02, +4.2048863329582124e-02, +4.0195385409867800e-02, +3.8226013845858435e-02, +3.6146426867087272e-02, +3.3962620493416008e-02, +3.1680891253809330e-02, +2.9307818044160491e-02, +2.6850243181981870e-02, +2.4315252724963952e-02, +2.1710156140146236e-02, +1.9042465461893407e-02, +1.6319874234970964e-02, +1.3550237112988812e-02, +1.0741553532878773e-02, +7.9019738499986752e-03, +5.0399816126502428e-03, +2.1677232496274501e-03, +// nroots = 30 +5.1907877631220636e-02, +5.1767943174910187e-02, +5.1488451500980935e-02, +5.1070156069855627e-02, +5.0514184532509374e-02, +4.9822035690550180e-02, +4.8995575455756835e-02, +4.8037031819971182e-02, +4.6948988848912201e-02, +4.5734379716114486e-02, +4.4396478795787113e-02, +4.2938892835935639e-02, +4.1365551235584753e-02, +3.9680695452380801e-02, +3.7888867569243444e-02, +3.5994898051084502e-02, +3.4003892724946423e-02, +3.1921219019296329e-02, +2.9752491500788944e-02, +2.7503556749924791e-02, +2.5180477621521247e-02, +2.2789516943997820e-02, +2.0337120729457286e-02, +1.7829901014207720e-02, +1.5274618596784799e-02, +1.2678166476815959e-02, +1.0047557182287984e-02, +7.3899311633454558e-03, +4.7127299269535683e-03, +2.0268119688737585e-03, +// nroots = 31 +5.0248000375256278e-02, +5.0121069569043289e-02, +4.9867528594952394e-02, +4.9488017919699291e-02, +4.8983496220517835e-02, +4.8355237963477675e-02, +4.7604830184101235e-02, +4.6734168478415522e-02, +4.5745452214570180e-02, +4.4641178977124413e-02, +4.3424138258047418e-02, +4.2097404410385099e-02, +4.0664328882417444e-02, +3.9128531751963083e-02, +3.7493892582280031e-02, +3.5764540622768140e-02, +3.3944844379410546e-02, +3.2039400581624682e-02, +3.0053022573989872e-02, +2.7990728163314639e-02, +2.5857726954024697e-02, +2.3659407208682794e-02, +2.1401322277669967e-02, +1.9089176658573199e-02, +1.6728811790177316e-02, +1.4326191823806518e-02, +1.1887390117010501e-02, +9.4185794284203875e-03, +6.9260419018309606e-03, +4.4163334569309052e-03, +1.8992056795136905e-03, +}; + +static double POLY_SMALLX_W1[] = { +// nroots = 1 +-3.3333333333333331e-01, +// nroots = 2 +-1.2271362192859778e-01, +-2.1061971140473557e-01, +// nroots = 3 +-5.6487691723447885e-02, +-1.4907718645889767e-01, +-1.2776845515098778e-01, +// nroots = 4 +-3.1384430571429409e-02, +-8.9804624256712817e-02, +-1.2931437096375242e-01, +-8.2829907541438680e-02, +// nroots = 5 +-1.9686757690986864e-02, +-5.6173759018728280e-02, +-9.7115272681211257e-02, +-1.0297926219357020e-01, +-5.7378281748836732e-02, +// nroots = 6 +-1.3404459326117429e-02, +-3.7140259226780728e-02, +-6.9798025993402457e-02, +-8.9903208869919593e-02, +-8.1202949733650345e-02, +-4.1884430183462780e-02, +// nroots = 7 +-9.6762784934135981e-03, +-2.5810077192692869e-02, +-5.0559277860857933e-02, +-7.1997207281479375e-02, +-7.8739057440032886e-02, +-6.4711830138776669e-02, +-3.1839604926079998e-02, +// nroots = 8 +-7.2956931243810877e-03, +-1.8697575943681034e-02, +-3.7385544074891822e-02, +-5.6452682904581976e-02, +-6.8429140245654982e-02, +-6.7705342645285799e-02, +-5.2380981359025407e-02, +-2.4986373035831237e-02, +// nroots = 9 +-5.6884471222090364e-03, +-1.4017609368068548e-02, +-2.8279396473125228e-02, +-4.4297481709585342e-02, +-5.7192383961753759e-02, +-6.2644131890598725e-02, +-5.8019794346925377e-02, +-4.3080183147849817e-02, +-2.0113905313217502e-02, +// nroots = 10 +-4.5548069078836916e-03, +-1.0812068870036251e-02, +-2.1858322694621932e-02, +-3.5065901484532154e-02, +-4.7201253922888042e-02, +-5.5107972224754838e-02, +-5.6377251364257981e-02, +-4.9866349375738916e-02, +-3.5958202071776788e-02, +-1.6531204416842745e-02, +// nroots = 11 +-3.7265960577018311e-03, +-8.5403678824716809e-03, +-1.7229332137015666e-02, +-2.8080687367955298e-02, +-3.8907666134333468e-02, +-4.7433694841593890e-02, +-5.1693920888210537e-02, +-5.0384549968286702e-02, +-4.3099530033836778e-02, +-3.0414471142145506e-02, +-1.3822516879781982e-02, +// nroots = 12 +-3.1038096899801901e-03, +-6.8830915722212487e-03, +-1.3819746842434521e-02, +-2.2762002213180321e-02, +-3.2198834723663874e-02, +-4.0484183390368120e-02, +-4.6081931636853396e-02, +-4.7795785285076720e-02, +-4.4950377862156901e-02, +-3.7497135400073503e-02, +-2.6030178540522940e-02, +-1.1726256176801588e-02, +// nroots = 13 +-2.6240792114390053e-03, +-5.6436186987320449e-03, +-1.1257772310878891e-02, +-1.8670533124689720e-02, +-2.6815751926887902e-02, +-3.4492520092913835e-02, +-4.0518024622316566e-02, +-4.3878709377426037e-02, +-4.3860783492389178e-02, +-4.0143708158048838e-02, +-3.2844993055811733e-02, +-2.2511371641957784e-02, +-1.0071467619841788e-02, +// nroots = 14 +-2.2469308790401127e-03, +-4.6964849046452917e-03, +-9.2974560817277799e-03, +-1.5486275275472907e-02, +-2.2495801468911308e-02, +-2.9439624856328239e-02, +-3.5409663026430928e-02, +-3.9576455854167823e-02, +-4.1281268726971909e-02, +-4.0109999958463663e-02, +-3.5940867319080382e-02, +-2.8960749795930670e-02, +-1.9649015970703121e-02, +-8.7427392154592037e-03, +// nroots = 15 +-1.9452005169610048e-03, +-3.9590659703587971e-03, +-7.7727242996177151e-03, +-1.2978556297161697e-02, +-1.9014501003127515e-02, +-2.5218029951309142e-02, +-3.0889870150948288e-02, +-3.5361429299482924e-02, +-3.8059523861408914e-02, +-3.8562264536316726e-02, +-3.6640791404117634e-02, +-3.2282899099728132e-02, +-2.5696361141300823e-02, +-1.7292174284832689e-02, +-7.6599415166613213e-03, +// nroots = 16 +-1.7001230829367258e-03, +-3.3754187760707522e-03, +-6.5691417015674332e-03, +-1.0980813193163734e-02, +-1.6191752239187309e-02, +-2.1700508243780385e-02, +-2.6965355395781234e-02, +-3.1450294276355116e-02, +-3.4670712171327708e-02, +-3.6234880948403915e-02, +-3.5877818286314068e-02, +-3.3484676556934885e-02, +-2.9101705514392662e-02, +-2.2933920020103322e-02, +-1.5330145136012663e-02, +-6.7660677910014247e-03, +// nroots = 17 +-1.4984074950259089e-03, +-2.9067246676076157e-03, +-5.6063199913378228e-03, +-9.3719000074020762e-03, +-1.3886833612390828e-02, +-1.8766944700796127e-02, +-2.3589413509197684e-02, +-2.7924639812563028e-02, +-3.1368700683786291e-02, +-3.3573990726416987e-02, +-3.4275766919362793e-02, +-3.3312623741992758e-02, +-3.0639375470369250e-02, +-2.6331392475133136e-02, +-2.0580114466852976e-02, +-1.3680500642828962e-02, +-6.0196844102690869e-03, +// nroots = 18 +-1.3304316837717016e-03, +-2.5254539216072332e-03, +-4.8267625926033710e-03, +-8.0628400015049003e-03, +-1.1990899100116491e-02, +-1.6313190281052339e-02, +-2.0697019672680061e-02, +-2.4797149597584039e-02, +-2.8279093434533591e-02, +-3.0841757376119491e-02, +-3.2237924483929564e-02, +-3.2291219224453237e-02, +-3.0908424053730399e-02, +-2.8086328935576100e-02, +-2.3912663421741687e-02, +-1.8561091188511476e-02, +-1.2280982655562224e-02, +-5.3901017082554287e-03, +// nroots = 19 +-1.1890941070327255e-03, +-2.2116988826134500e-03, +-4.1886553631745567e-03, +-6.9875756372839480e-03, +-1.0419927528137743e-02, +-1.4252420410437240e-02, +-1.8221106397652641e-02, +-2.2047354808442856e-02, +-2.5454745823222515e-02, +-2.8185874148949006e-02, +-3.0018058614902164e-02, +-3.0777018638139111e-02, +-3.0347699599460185e-02, +-2.8681599315174507e-02, +-2.5800157550483593e-02, +-2.1794010982877157e-02, +-1.6818196700600894e-02, +-1.1083936470966001e-02, +-4.8542023537830386e-03, +// nroots = 20 +-1.0690629147509234e-03, +-1.9508097838309760e-03, +-3.6611187853273588e-03, +-6.0965216267657952e-03, +-9.1089122140064586e-03, +-1.2513632207604274e-02, +-1.6099559879687413e-02, +-1.9640657574944317e-02, +-2.2908354254861273e-02, +-2.5684094401597250e-02, +-2.7771375416823764e-02, +-2.9006623070525431e-02, +-2.9268317072484000e-02, +-2.8483873130656211e-02, +-2.6633909001728261e-02, +-2.3753664147307559e-02, +-1.9931501267395593e-02, +-1.5304606185569621e-02, +-1.0052431646823436e-02, +-4.3943087506434211e-03, +// nroots = 21 +-9.6627314278892426e-04, +-1.7318347083541976e-03, +-3.2210239526491015e-03, +-5.3520511073680780e-03, +-8.0073246286096484e-03, +-1.1039282585195927e-02, +-1.4277715337011516e-02, +-1.7538220345659664e-02, +-2.0631374387745500e-02, +-2.3372173185105094e-02, +-2.5589275254414505e-02, +-2.7133596260340120e-02, +-2.7885831872629167e-02, +-2.7762539538660241e-02, +-2.6720480163454536e-02, +-2.4759006126101473e-02, +-2.1920378758193571e-02, +-1.8288004573812425e-02, +-1.3982709537162180e-02, +-9.1575193277493756e-03, +-3.9967185403280816e-03, +// nroots = 22 +-8.7758269425313210e-04, +-1.5464683528524546e-03, +-2.8508202714467739e-03, +-4.7253106993737966e-03, +-7.0756580127189356e-03, +-9.7828924188553788e-03, +-1.2708741997005996e-02, +-1.5701898033920712e-02, +-1.8604879236247839e-02, +-2.1261187557625936e-02, +-2.3522435269239354e-02, +-2.5255124114469417e-02, +-2.6346772869184864e-02, +-2.6711118691921380e-02, +-2.6292159006198620e-02, +-2.5066852499734976e-02, +-2.3046357966386773e-02, +-2.0275756003799422e-02, +-1.6832270733800399e-02, +-1.2822101353378577e-02, +-8.3762659163262396e-03, +-3.6506796345923557e-03, +// nroots = 23 +-8.0053237561891213e-04, +-1.3883300247785086e-03, +-2.5370292953011361e-03, +-4.1939521779308740e-03, +-6.2828211065206491e-03, +-8.7069202945531735e-03, +-1.1353106382478750e-02, +-1.4096503966598999e-02, +-1.6805693484973475e-02, +-1.9348178723997807e-02, +-2.1595909708747425e-02, +-2.3430634422247840e-02, +-2.4748859759267428e-02, +-2.5466218075784461e-02, +-2.5521059996814338e-02, +-2.4877125808989646e-02, +-2.3525185527977711e-02, +-2.1483580167976052e-02, +-1.8797642603314672e-02, +-1.5538026278976966e-02, +-1.1798038198100505e-02, +-7.6903245153657745e-03, +-3.3476604370182329e-03, +// nroots = 24 +-7.3317556916507529e-04, +-1.2524590747887223e-03, +-2.2691845462950136e-03, +-3.7405007205857576e-03, +-5.6041788910352087e-03, +-7.7809841253016748e-03, +-1.0177696039521220e-02, +-1.2690665256319447e-02, +-1.5209771470394179e-02, +-1.7622633889750192e-02, +-1.9818915283735725e-02, +-2.1694557310112852e-02, +-2.3155787346856936e-02, +-2.4122745624809844e-02, +-2.4532595723585893e-02, +-2.4342000921887333e-02, +-2.3528872763375518e-02, +-2.2093325643166399e-02, +-2.0057801314458116e-02, +-1.7466359276473199e-02, +-1.4383164083589122e-02, +-1.0890252413042244e-02, +-7.0848839825290218e-03, +-3.0808220625546364e-03, +// nroots = 25 +-6.7395540337246787e-04, +-1.1349566358644543e-03, +-2.0390746801447687e-03, +-3.3511690623813806e-03, +-5.0200781398304032e-03, +-6.9804175588084787e-03, +-9.1548797431910186e-03, +-1.1456954442290054e-02, +-1.3793975716853965e-02, +-1.6070389378533476e-02, +-1.8191127216247032e-02, +-2.0064970609393468e-02, +-2.1607786472664380e-02, +-2.2745522888648222e-02, +-2.3416860109892888e-02, +-2.3575424563802901e-02, +-2.3191488659954042e-02, +-2.2253097062672412e-02, +-2.0766580060411256e-02, +-1.8756436145074561e-02, +-1.6264588577291961e-02, +-1.3349045851497947e-02, +-1.0082036571136040e-02, +-6.5478866197224098e-03, +-2.8446311636533511e-03, +// nroots = 26 +-6.2161488689990480e-04, +-1.0327275086083386e-03, +-1.8401960580889394e-03, +-3.0149869640499873e-03, +-4.5147339695371389e-03, +-6.2851163121741835e-03, +-8.2616265380855095e-03, +-1.0371671052150202e-02, +-1.2536935793770810e-02, +-1.4675940887304666e-02, +-1.6706702024265049e-02, +-1.8549412886245953e-02, +-2.0129062224194316e-02, +-2.1377901293589997e-02, +-2.2237682139585283e-02, +-2.2661594577637559e-02, +-2.2615839388568829e-02, +-2.2080786934452167e-02, +-2.1051683736156294e-02, +-1.9538884132735745e-02, +-1.7567599591891560e-02, +-1.5177174446041301e-02, +-1.2419915194091842e-02, +-9.3595332664645377e-03, +-6.0694393571820810e-03, +-2.6345721695611437e-03, +// nroots = 27 +-5.7513028408902322e-04, +-9.4329168430796887e-04, +-1.6673519036875177e-03, +-2.7231558362285969e-03, +-4.0753849099907985e-03, +-5.6786233722776929e-03, +-7.4787299505662741e-03, +-9.4144739152637359e-03, +-1.1419386669380317e-02, +-1.3423773547435855e-02, +-1.5356825713614353e-02, +-1.7148769050359263e-02, +-1.8732985812784094e-02, +-2.0048045624828675e-02, +-2.1039585086268936e-02, +-2.1661979765378692e-02, +-2.1879758536315162e-02, +-2.1668717899778190e-02, +-2.1016702873908635e-02, +-1.9924031000705781e-02, +-1.8403546708975267e-02, +-1.6480304475441670e-02, +-1.4190890952391386e-02, +-1.1582409919015752e-02, +-8.7111810553797079e-03, +-5.6413659566756039e-03, +-2.4469308282843898e-03, +// nroots = 28 +-5.3366111684094713e-04, +-8.6464500025246356e-04, +-1.5163554162466518e-03, +-2.4685657231938683e-03, +-3.6916481016212623e-03, +-5.1474059282214536e-03, +-6.7901472727191041e-03, +-8.5679696755271186e-03, +-1.0424220488828342e-02, +-1.2299092180139715e-02, +-1.4131308241160878e-02, +-1.5859852820091818e-02, +-1.7425695972749667e-02, +-1.8773466540719552e-02, +-1.9853026110371076e-02, +-2.0620900244837929e-02, +-2.1041527136180304e-02, +-2.1088288887562652e-02, +-2.0744296665855217e-02, +-2.0002907798798691e-02, +-1.8867960345377299e-02, +-1.7353718559221982e-02, +-1.5484530854094966e-02, +-1.3294210470928623e-02, +-1.0825159460360188e-02, +-8.1272796169722730e-03, +-5.2568631355084626e-03, +-2.2786295689508269e-03, +// nroots = 29 +-4.9651222051138092e-04, +-7.9515492910924588e-04, +-1.3838075161188327e-03, +-2.2454304965243265e-03, +-3.3550242159053603e-03, +-4.6802840672847696e-03, +-6.1824474473191234e-03, +-7.8173104864695114e-03, +-9.5363881834857386e-03, +-1.1288187853302170e-02, +-1.3019562855678271e-02, +-1.4677111485834683e-02, +-1.6208584731990053e-02, +-1.7564266368590393e-02, +-1.8698289564294306e-02, +-1.9569855822093415e-02, +-2.0144324592970581e-02, +-2.0394145249041540e-02, +-2.0299607180963412e-02, +-1.9849388492826435e-02, +-1.9040888986250282e-02, +-1.7880338725651895e-02, +-1.6382679334875805e-02, +-1.4571221214845644e-02, +-1.2477086244340073e-02, +-1.0138453615874508e-02, +-7.5996463863333523e-03, +-4.9102340771396448e-03, +-2.1271009877085771e-03, +// nroots = 30 +-4.6310464738128133e-04, +-7.3348180776671226e-04, +-1.2669287870492598e-03, +-2.0490099239445147e-03, +-3.0585149395456822e-03, +-4.2679787427113616e-03, +-5.6443547331045977e-03, +-7.1498252733619401e-03, +-8.7427296744303148e-03, +-1.0378587186787830e-02, +-1.2011190184133108e-02, +-1.3593741021053611e-02, +-1.5080004983478243e-02, +-1.6425451356138845e-02, +-1.7588354914387684e-02, +-1.8530831101716622e-02, +-1.9219779756140722e-02, +-1.9627714459533419e-02, +-1.9733457350653339e-02, +-1.9522682498344823e-02, +-1.8988294598248755e-02, +-1.8130633747778603e-02, +-1.6957501279801657e-02, +-1.5484006012953288e-02, +-1.3732234769856470e-02, +-1.1730755802916937e-02, +-9.5139701834677914e-03, +-7.1213437578314283e-03, +-4.5966801393834151e-03, +-1.9901896994310832e-03, +// nroots = 31 +-4.3295313883927794e-04, +-6.7851870107199454e-04, +-1.1634312017740312e-03, +-1.8753961641719409e-03, +-2.7963255554749196e-03, +-3.9027531947284874e-03, +-5.1663738309140816e-03, +-6.5546936397432127e-03, +-8.0317773547678734e-03, +-9.5590750512080276e-03, +-1.1096309789162002e-02, +-1.2602405937747242e-02, +-1.4036437074665549e-02, +-1.5358571907751601e-02, +-1.6530996706426423e-02, +-1.7518793260717383e-02, +-1.8290752391624653e-02, +-1.8820104496316398e-02, +-1.9085150491865859e-02, +-1.9069778779481357e-02, +-1.8763856436510597e-02, +-1.8163485698059839e-02, +-1.7271119851178813e-02, +-1.6095535868708110e-02, +-1.4651664402953265e-02, +-1.2960281132221278e-02, +-1.1047567099186447e-02, +-8.9445508736011696e-03, +-6.6864610473804766e-03, +-4.3121367372060491e-03, +-1.8660755178749769e-03, +}; + +static double POLY_LARGEX_RT[] = { +// nroots = 1 +5.0000000000000000e-01, +// nroots = 2 +2.7525512860841095e-01, +2.7247448713915889e+00, +// nroots = 3 +1.9016350919348812e-01, +1.7844927485432516e+00, +5.5253437422632601e+00, +// nroots = 4 +1.4530352150331710e-01, +1.3390972881263614e+00, +3.9269635013582871e+00, +8.5886356890120350e+00, +// nroots = 5 +1.1758132021177814e-01, +1.0745620124369040e+00, +3.0859374437175502e+00, +6.4147297336620301e+00, +1.1807189489971737e+01, +// nroots = 6 +9.8747014068481187e-02, +8.9830283456961768e-01, +2.5525898026681713e+00, +5.1961525300544658e+00, +9.1242480375311796e+00, +1.5129959781108086e+01, +// nroots = 7 +8.5115442997594035e-02, +7.7213792004277704e-01, +2.1805918884504591e+00, +4.3897928867310139e+00, +7.5540913261017844e+00, +1.1989993039823879e+01, +1.8528277495852493e+01, +// nroots = 8 +7.4791882596818265e-02, +6.7724908764928915e-01, +1.9051136350314284e+00, +3.8094763614849070e+00, +6.4831454286271706e+00, +1.0093323675221344e+01, +1.4972627088426393e+01, +2.1984272840962650e+01, +// nroots = 9 +6.6702230958194400e-02, +6.0323635708174872e-01, +1.6923950797931788e+00, +3.3691762702432690e+00, +5.6944233429577551e+00, +8.7697567302686021e+00, +1.2771825354869193e+01, +1.8046505467728981e+01, +2.5485979166099078e+01, +// nroots = 10 +6.0192063149587915e-02, +5.4386750029464603e-01, +1.5229441054044437e+00, +3.0225133764515739e+00, +5.0849077500985240e+00, +7.7774392315254453e+00, +1.1208130204348663e+01, +1.5561163332189350e+01, +2.1193892096301543e+01, +2.9024950340236227e+01, +// nroots = 11 +5.4839869578818493e-02, +4.9517412335035643e-01, +1.3846557400845998e+00, +2.7419199401067025e+00, +4.5977377004857116e+00, +6.9993974695288363e+00, +1.0018908275957234e+01, +1.3769305866101691e+01, +1.8441119680978193e+01, +2.4401961242387042e+01, +3.2594980091440817e+01, +// nroots = 12 +5.0361889117293952e-02, +4.5450668156378027e-01, +1.2695899401039614e+00, +2.5098480972321280e+00, +4.1984156448784136e+00, +6.3699753880306353e+00, +9.0754342309612035e+00, +1.2390447963809471e+01, +1.6432195087675314e+01, +2.1396755936166109e+01, +2.7661108779846089e+01, +3.6191360360615604e+01, +// nroots = 13 +4.6560083245024773e-02, +4.2002740640121355e-01, +1.1723107732777798e+00, +2.3145408643494343e+00, +3.8645850382281592e+00, +5.8487348113063433e+00, +8.3045534899859010e+00, +1.1285750993517638e+01, +1.4870960377525401e+01, +1.9180919485610456e+01, +2.4416692333056517e+01, +3.0963938274746795e+01, +3.9810426068749337e+01, +// nroots = 14 +4.3292035739773548e-02, +3.9042092604203149e-01, +1.0889658675692704e+00, +2.1477994705822314e+00, +3.5810282499917712e+00, +5.4091123306164599e+00, +7.6606911156100850e+00, +1.0375563009770053e+01, +1.3609711429390236e+01, +1.7444294475704190e+01, +2.2003196766914922e+01, +2.7492041504843851e+01, +3.4304620509373080e+01, +4.3449262307852045e+01, +// nroots = 15 +4.0452704304575260e-02, +3.6472064505140778e-01, +1.0167460688574956e+00, +2.0037189531339226e+00, +3.3369832057345099e+00, +5.0328052776251155e+00, +7.1135937697298752e+00, +9.6098172843044445e+00, +1.2563082369948498e+01, +1.6031284108073976e+01, +2.0097785334755926e+01, +2.4889312475156551e+01, +3.0615717400899491e+01, +3.7678471784205300e+01, +4.7105508618218913e+01, +// nroots = 16 +3.7962914575313457e-02, +3.4220015601094766e-01, +9.5355315539086549e-01, +1.8779315076960743e+00, +3.1246010507021444e+00, +4.7067267076675874e+00, +6.6422151797414442e+00, +8.9550013377233899e+00, +1.1677033673975957e+01, +1.4851431341801250e+01, +1.8537743178606693e+01, +2.2821300693525210e+01, +2.7831438211328678e+01, +3.3781970488226165e+01, +4.1081666525491201e+01, +5.0777223877537082e+01, +// nroots = 17 +3.5761858556337386e-02, +3.2230289701540760e-01, +8.9778743824424956e-01, +1.7671330095048279e+00, +2.9380104369247211e+00, +4.4212366485835117e+00, +6.2313736025080120e+00, +8.3876207781715131e+00, +1.0915150152476127e+01, +1.3847145110793951e+01, +1.7228024947684798e+01, +2.1118801755252182e+01, +2.5606595795917325e+01, +3.0823164238528481e+01, +3.6986065260934993e+01, +4.4511035627908562e+01, +5.4462790440994993e+01, +// nroots = 18 +3.3802060596144767e-02, +3.0459519206802305e-01, +8.4820747882451009e-01, +1.6687755533298347e+00, +2.7727245286391229e+00, +4.1690582475017761e+00, +5.8697952945278802e+00, +7.8906059174609409e+00, +1.0251740616401369e+01, +1.2979403028335362e+01, +1.6107833621211359e+01, +1.9682594096569808e+01, +2.3766014733151867e+01, +2.8446863416187917e+01, +3.3859169865578401e+01, +4.0224050469543094e+01, +4.7963921373889526e+01, +5.8160844506183068e+01, +// nroots = 19 +3.2045913128252994e-02, +2.8873407234686432e-01, +8.0383479939549507e-01, +1.5808614575096895e+00, +2.6252513972914890e+00, +3.9445843839317147e+00, +5.5489066368145510e+00, +7.4511963747374166e+00, +9.6680282675023470e+00, +1.2220529929386148e+01, +1.5135786084744241e+01, +1.8448961406463173e+01, +2.2206639606535553e+01, +2.6472355727146923e+01, +3.1336411796150887e+01, +3.6934985280054455e+01, +4.3492591618441629e+01, +5.1438070769382129e+01, +6.1870224479037041e+01, +// nroots = 20 +3.0463239279482524e-02, +2.7444471579285035e-01, +7.6388755844391321e-01, +1.5018014976681044e+00, +2.4928301451213657e+00, +3.7434180412162936e+00, +5.2620558537883513e+00, +7.0596277357415609e+00, +9.1498983120306487e+00, +1.1550198286442804e+01, +1.4282403685210403e+01, +1.7374366975199077e+01, +2.0862075185437845e+01, +2.4793039892463458e+01, +2.9231910157093427e+01, +3.4270428925039575e+01, +4.0046815790245603e+01, +4.6788846392124967e+01, +5.4931555621020550e+01, +6.5589931990639727e+01, +// nroots = 21 +2.9029543936387635e-02, +2.6150430708215294e-01, +7.2773338834365031e-01, +1.4303150459330356e+00, +2.3732474728319004e+00, +3.5620583926357074e+00, +5.0039935628186738e+00, +6.7082806310126752e+00, +8.6864934825800209e+00, +1.0953055650413523e+01, +1.3525943011373357e+01, +1.6427682387916022e+01, +1.9686806658322944e+01, +2.3340045388239311e+01, +2.7435762818520232e+01, +3.2039647947988584e+01, +3.7244806615266050e+01, +4.3191409701011828e+01, +5.0110370364086812e+01, +5.8442711638286255e+01, +6.9319101991400871e+01, +// nroots = 22 +2.7724736591276774e-02, +2.4973028108823533e-01, +6.9485521795227390e-01, +1.3653582776868292e+00, +2.2647072589375217e+00, +3.3976808657520632e+00, +4.7705156762734964e+00, +6.3911097478094518e+00, +8.2693001309060623e+00, +1.0417240214581929e+01, +1.2849916314252928e+01, +1.5585864757495914e+01, +1.8648187517474806e+01, +2.2066029202676830e+01, +2.5876798119301597e+01, +3.0129649964964479e+01, +3.4891252115132360e+01, +4.0256006929107102e+01, +4.6365957352938530e+01, +5.3455044504540616e+01, +6.1970091334807094e+01, +7.3056979479728611e+01, +// nroots = 23 +2.6532183876098379e-02, +2.3897161999933406e-01, +6.6482608325629022e-01, +1.3060716158039978e+00, +2.1657359795353486e+00, +3.2479796092961242e+00, +4.5582116475947760e+00, +6.1032492614598546e+00, +7.8915323621309739e+00, +9.9334115718826261e+00, +1.2241535951273148e+01, +1.4831380588625729e+01, +1.7721976213997483e+01, +2.0936940207605186e+01, +2.4505973901846374e+01, +2.8467112454527676e+01, +3.2870252361043640e+01, +3.7782987405363052e+01, +4.3300959201161334e+01, +4.9568012842125619e+01, +5.6821018665012517e+01, +6.5512427112270117e+01, +7.6802901160312700e+01, +// nroots = 24 +2.5437996585689359e-02, +2.2910231649262433e-01, +6.3729027873266875e-01, +1.2517406323627465e+00, +2.0751129098523808e+00, +3.1110524551477132e+00, +4.3642830769353065e+00, +5.8407332713236082e+00, +7.5477046800234540e+00, +9.4940953300264876e+00, +1.1690695926056073e+01, +1.4150586187285759e+01, +1.6889671928527108e+01, +1.9927425875242463e+01, +2.3287932824879917e+01, +2.7001406056472355e+01, +3.1106464709046566e+01, +3.5653703516328214e+01, +4.0711598185543110e+01, +4.6376979557540132e+01, +5.2795432527283630e+01, +6.0206666963057224e+01, +6.9068601975304375e+01, +8.0556280819950402e+01, +// nroots = 25 +2.4430486164134554e-02, +2.2001639865187669e-01, +6.1194905886035600e-01, +1.2017665377409916e+00, +1.9918178052911781e+00, +2.9853154656388092e+00, +4.1864105010442785e+00, +5.6002933990827337e+00, +7.2333279637322212e+00, +9.0932267983089190e+00, +1.1189281321712450e+01, +1.3532664930275971e+01, +1.6136836705389790e+01, +1.9018086906205195e+01, +2.2196288008884540e+01, +2.5695953089717140e+01, +2.9547770386068311e+01, +3.3790907096465993e+01, +3.8476619956375998e+01, +4.3674228042342541e+01, +4.9481707240111525e+01, +5.6046326151559533e+01, +6.3610552160222085e+01, +7.2637626045451725e+01, +8.4316597544701708e+01, +// nroots = 26 +2.3499745451748166e-02, +2.1162409772850768e-01, +5.8854965565640838e-01, +1.1556436128826397e+00, +1.9149911321201440e+00, +2.8694384848332137e+00, +4.0226539114050963e+00, +5.3792094651444282e+00, +6.9446884907059312e+00, +8.7258252848297229e+00, +1.0730686164960115e+01, +1.2968905056512702e+01, +1.5451992498719477e+01, +1.8193745832982035e+01, +2.1210802311794055e+01, +2.4523399621789363e+01, +2.8156446757738671e+01, +3.2141075953841757e+01, +3.6516971983705098e+01, +4.1336022358465094e+01, +4.6668355740523516e+01, +5.2613053664164717e+01, +5.9319017574105793e+01, +6.7031396926394294e+01, +7.6218617538242384e+01, +8.8083386135303101e+01, +// nroots = 27 +2.2637321764490403e-02, +2.0384886358910115e-01, +5.6687674698997592e-01, +1.1129417449108705e+00, +1.8439034531225937e+00, +2.7622958634819486e+00, +3.8713773423959186e+00, +5.1751974796436677e+00, +6.6786842873405901e+00, +8.3877565918984587e+00, +1.0309468348865641e+01, +1.2452194292401609e+01, +1.4825870237972618e+01, +1.7442307191222060e+01, +2.0315607360293736e+01, +2.3462724279507746e+01, +2.6904232239340534e+01, +3.0665409061778991e+01, +3.4777804747837429e+01, +3.9281595476659632e+01, +4.4229272334197169e+01, +4.9691743673383556e+01, +5.5769161249665579e+01, +6.2612012913671613e+01, +7.0468060440696945e+01, +7.9810787215031667e+01, +9.1856229242335857e+01, +// nroots = 28 +2.1835959421664289e-02, +1.9662501675605398e-01, +5.4674575955457738e-01, +1.0732927646925488e+00, +1.7779315886935154e+00, +2.6629283184247892e+00, +3.7311909350139651e+00, +4.9863243745575856e+00, +6.4327019219178299e+00, +8.0755565686670163e+00, +9.9210973194213103e+00, +1.1976657318097082e+01, +1.4250883359461472e+01, +1.6753980285337462e+01, +1.9498029648036461e+01, +2.2497411050074689e+01, +2.5769368816152561e+01, +2.9334789869091171e+01, +3.3219297919270076e+01, +3.7454838268460072e+01, +4.2082055800206739e+01, +4.7154021248777767e+01, +5.2742395970002200e+01, +5.8948369842919362e+01, +6.5923974474211676e+01, +7.3919519173353009e+01, +8.3413425568839060e+01, +9.5634750860588284e+01, +// nroots = 29 +2.1089395098205156e-02, +1.8989588398975638e-01, +5.2799756150380650e-01, +1.0363796519133510e+00, +1.7165398584196183e+00, +2.5705130786025099e+00, +3.6009058856172511e+00, +4.8109422295121211e+00, +6.2045223787503812e+00, +7.7862978584545157e+00, +9.5617661276720227e+00, +1.1537390089408222e+01, +1.3720749420799105e+01, +1.6120733421037702e+01, +1.8747789038878786e+01, +2.1614243675418422e+01, +2.4734731466985338e+01, +2.8126766135082082e+01, +3.1811526931229533e+01, +3.5814963828855454e+01, +4.0169397995140628e+01, +4.4915923137908337e+01, +5.0108168407561145e+01, +5.5818524151111106e+01, +6.2149189096788938e+01, +6.9253699227995114e+01, +7.7384850976179521e+01, +8.7025892182318486e+01, +9.9418610907768539e+01, +// nroots = 30 +2.0392193775236527e-02, +1.8361230503708192e-01, +5.1049421913596571e-01, +1.0019279274528394e+00, +1.6592651780060930e+00, +2.4843402777905514e+00, +3.4794990281427913e+00, +4.6476369270260962e+00, +5.9922482023656096e+00, +7.5174877929290096e+00, +9.2282491217658844e+00, +1.1130261490352575e+01, +1.3230212276078705e+01, +1.5535901019228723e+01, +1.8056435214799702e+01, +2.0802481620579336e+01, +2.3786592878196362e+01, +2.7023638435386893e+01, +3.0531383273363225e+01, +3.4331281605561593e+01, +3.8449592717510598e+01, +4.2918996674025955e+01, +4.7781018446551954e+01, +5.3089826610037136e+01, +5.8918518746195041e+01, +6.5370275574797105e+01, +7.2600100925448842e+01, +8.0863221815671636e+01, +9.0647606826965728e+01, +1.0320750067582173e+02, +// nroots = 31 +1.9739616193178225e-02, +1.7773142707141706e-01, +4.9411557648940696e-01, +9.6969873164499709e-01, +1.6057051140985357e+00, +2.4037941117242698e+00, +3.3660847103142895e+00, +4.4951876368162758e+00, +5.7942464369889661e+00, +7.2669891295593967e+00, +8.9177926244746359e+00, +1.0751762818395916e+01, +1.2774834264847245e+01, +1.4993894676815959e+01, +1.7416941435106203e+01, +2.0053280025321786e+01, +2.2913778355123558e+01, +2.6011196940249089e+01, +2.9360624220999089e+01, +3.2980060918172178e+01, +3.6891221217477799e+01, +4.1120658946990169e+01, +4.5701398131155180e+01, +5.0675379370668551e+01, +5.6097293554984454e+01, +6.2040925662658722e+01, +6.8610413634453707e+01, +7.5962195116562384e+01, +8.4353874634793740e+01, +9.4278041969742887e+01, +1.0700113899010603e+02, +}; + +static double POLY_LARGEX_WW[] = { +// nroots = 1 +1.0000000000000000e+00, +// nroots = 2 +9.0824829046386302e-01, +9.1751709536136983e-02, +// nroots = 3 +8.1765693911205850e-01, +1.7723149208382905e-01, +5.1115688041124931e-03, +// nroots = 4 +7.4602451535815473e-01, +2.3447981532351803e-01, +1.9270440241576533e-02, +2.2522907675073554e-04, +// nroots = 5 +6.8928466986403814e-01, +2.7096740596053548e-01, +3.8223161001540572e-02, +1.5161418686244353e-03, +8.6213052614365738e-06, +// nroots = 6 +6.4332872302566002e-01, +2.9393409609065996e-01, +5.8233375824728303e-02, +4.4067613750663976e-03, +9.6743698451812559e-05, +2.9998543352743358e-07, +// nroots = 7 +6.0526925362603901e-01, +3.0816667968502726e-01, +7.7300217648506794e-02, +8.8578382138948062e-03, +4.0067910752148827e-04, +5.3219826881352609e-06, +9.7363225154967611e-09, +// nroots = 8 +5.7313704247602426e-01, +3.1667674550189923e-01, +9.4569504708028052e-02, +1.4533875202369467e-02, +1.0519698531478185e-03, +3.0600064324974545e-05, +2.6189464325736453e-07, +2.9956294463236794e-10, +// nroots = 9 +5.4556646930857577e-01, +3.2137060778702525e-01, +1.0979326496044525e-01, +2.1033035503882684e-02, +2.1309695925833040e-03, +1.0359792288232413e-04, +2.0431047952739623e-06, +1.1810976957673191e-08, +8.8331775387174107e-12, +// nroots = 10 +5.2158612689910977e-01, +3.2347866796799990e-01, +1.2301274412795381e-01, +2.7995674894202006e-02, +3.6602062621609857e-03, +2.5765255992385888e-04, +8.8042421804617054e-06, +1.2254980519965896e-07, +4.9641247246303573e-10, +2.5156013448758539e-13, +// nroots = 11 +5.0048719317386992e-01, +3.2381258682735053e-01, +1.3439262285778006e-01, +3.5138145761611533e-02, +5.6175220951544319e-03, +5.2456660651192756e-04, +2.6691954253619027e-05, +6.6397074996280721e-07, +6.7330283189164226e-09, +1.9682757964692173e-11, +6.9589212957542919e-15, +// nroots = 12 +4.8174023109328062e-01, +3.2291902573400016e-01, +1.4413872803435665e-01, +4.2252688817935091e-02, +7.9532178583626174e-03, +9.2943743755879136e-04, +6.4190011305491828e-05, +2.4353194908851625e-06, +4.5349233469612837e-08, +3.4373298559297163e-10, +7.4299483055247976e-13, +1.8780387378083912e-16, +// nroots = 13 +4.6494147126015534e-01, +3.2117309122758919e-01, +1.5245906441260604e-01, +4.9195331314242363e-02, +1.0604396031364489e-02, +1.4884051527208678e-03, +1.3115117388667682e-04, +6.8868272246162541e-06, +1.9973511146629173e-07, +2.8485864759760186e-09, +1.6485618886327706e-11, +2.6890952993271460e-14, +4.9613885207872613e-18, +// nroots = 14 +4.4977725950135311e-01, +3.1883638732261832e-01, +1.5954673202319922e-01, +5.5871569535761778e-02, +1.3504919418060288e-02, +2.2086118557151971e-03, +2.3765707628035695e-04, +1.6187168114290304e-05, +6.6097288998530188e-07, +1.4958725169227277e-08, +1.6653219687764516e-10, +7.4918020703531324e-13, +9.3835311390007269e-16, +1.2865094877603708e-19, +// nroots = 15 +4.3599994363115452e-01, +3.1609390641804141e-01, +1.6557367343124368e-01, +6.2223540367002554e-02, +1.6591495115446591e-02, +3.0894146797321703e-03, +3.9302588796965280e-04, +3.3159963261346906e-05, +1.7818177737242388e-06, +5.7643503080952891e-08, +1.0356918934379420e-09, +9.1468517426524072e-12, +3.2481602599447942e-14, +3.1711218899325956e-17, +3.2816140162356828e-21, +// nroots = 16 +4.2341113976095862e-01, +3.1307798751519689e-01, +1.7068961654416151e-01, +6.8219695452184106e-02, +1.9806923404641182e-02, +4.1241021026157693e-03, +6.0511405163412495e-04, +6.1119606121792604e-05, +4.1192442079068574e-06, +1.7762581426211791e-07, +4.6250368241484811e-09, +6.6950024796024144e-11, +4.7561297115556171e-13, +1.3510580447340238e-15, +1.0416899183921723e-18, +8.2492149780365387e-23, +// nroots = 17 +4.1184987333822709e-01, +3.0988419302971959e-01, +1.7502336271724780e-01, +7.3846925916088518e-02, +2.3101477893554247e-02, +5.3016484766203907e-03, +8.7992993354924756e-04, +1.0365425286733819e-04, +8.4554514967754892e-06, +4.6240685286457705e-07, +1.6234818080244531e-08, +3.4486111334905771e-10, +4.0733153595416136e-12, +2.3558755812450367e-14, +5.4161094185246469e-17, +3.3362887511570735e-20, +2.0466542596109164e-24, +// nroots = 18 +4.0118401287804417e-01, +3.0658202679942276e-01, +1.7868499500877333e-01, +7.9104739533119445e-02, +2.6433148031204251e-02, +6.6082690768705906e-03, +1.2215096671021977e-03, +1.6440051124820763e-04, +1.5793956173446348e-05, +1.0556630385602033e-06, +4.7476455547314095e-08, +1.3742166774424460e-09, +2.4094891730959752e-11, +2.3480585102103185e-13, +1.1174227957300119e-15, +2.1005883869494762e-18, +1.0444732401725871e-21, +5.0180752692698952e-26, +// nroots = 19 +3.9130397408272694e-01, +3.0322229252021565e-01, +1.8176831110517649e-01, +8.4001039948325432e-02, +2.9767244441382214e-02, +8.0286850035604113e-03, +1.6319828251932273e-03, +2.4684151322487875e-04, +2.7333196978369716e-05, +2.1703986095318892e-06, +1.2035140659893825e-07, +4.5029695793209629e-09, +1.0862939294794203e-10, +1.5883441401039689e-12, +1.2895813049708617e-14, +5.0973075787523842e-17, +7.9075044204715010e-20, +3.2031736699482299e-23, +1.2172039136849715e-27, +// nroots = 20 +3.8211801932398098e-01, +2.9984222352714129e-01, +1.8435315834012161e-01, +8.8549110404553627e-02, +3.3075688285138807e-02, +9.5470897636467222e-03, +2.1117580338036305e-03, +3.5414585759848034e-04, +4.4423542864951672e-05, +4.0977948721629217e-06, +2.7206848431497516e-07, +1.2651794377097727e-08, +3.9782370520555256e-10, +8.0752771633903726e-12, +9.9361770583955663e-14, +6.7797068864966500e-16, +2.2445504136542276e-18, +2.8972188631031838e-21, +9.6409358804016256e-25, +2.9236797477388334e-29, +// nroots = 21 +3.7354869772403904e-01, +2.9646910879859129e-01, +1.8650753720919128e-01, +9.2765483582315497e-02, +3.6336180231103146e-02, +1.1147849122436932e-02, +2.6597718111442863e-03, +4.8905337817380372e-04, +6.8514755458217144e-05, +7.2106204226087590e-06, +5.6008898522734312e-07, +3.1408112827615208e-08, +1.2364837913810998e-09, +3.2968179518363160e-11, +5.6788001330617536e-13, +5.9277568359646953e-15, +3.4256354220559639e-17, +9.5710836993052230e-20, +1.0356140658899054e-22, +2.8523956917266094e-26, +6.9596835174689164e-31, +// nroots = 22 +3.6553011371946231e-01, +2.9312288834281841e-01, +1.8828943358993128e-01, +9.6668454590768463e-02, +3.9531361667655203e-02, +1.2815980436689405e-02, +3.2737594536686007e-03, +6.5380594526582214e-04, +1.0110048687004475e-04, +1.1961012995742855e-05, +1.0668304325616616e-06, +7.0441602788046541e-08, +3.3660916108090524e-09, +1.1313130408204488e-10, +2.5781296319278107e-12, +3.7970360820092867e-14, +3.3868542207148304e-16, +1.6693353963053630e-18, +3.9630311999855163e-21, +3.6189621414024282e-24, +8.3072697216188933e-28, +1.6430501786349221e-32, +// nroots = 23 +3.5800580619470224e-01, +2.8981803207491413e-01, +1.8974838445154743e-01, +1.0027705660218360e-01, +4.2648028294714431e-02, +1.4537458961986797e-02, +3.9505207413261072e-03, +8.5011717981626621e-04, +1.4366505225061130e-04, +1.8873197643040382e-05, +1.9035156699551580e-06, +1.4516963726858872e-07, +8.2164449617053346e-09, +3.3722125814057582e-10, +9.7482259264857162e-12, +1.9122727690869887e-13, +2.4244888308603273e-15, +1.8600707015402171e-17, +7.8690901804095408e-20, +1.5972254521067973e-22, +1.2385719396147015e-25, +2.3844925442657878e-29, +3.8493292540923028e-34, +// nroots = 24 +3.5092708362373221e-01, +2.8656491398635237e-01, +1.9092680112285854e-01, +1.0361036709912053e-01, +4.5676424200182683e-02, +1.6299393710703856e-02, +4.6861642235208030e-03, +1.0791731692543769e-03, +1.9763609835222678e-04, +2.8532184648493629e-05, +3.2127873910852268e-06, +2.7855833791199193e-07, +1.8308111492627642e-08, +8.9485743068727498e-10, +3.1767219624927134e-11, +7.9516119169429805e-13, +1.3513354549314233e-14, +1.4839987196129436e-16, +9.8509302193979142e-19, +3.5977098324746188e-21, +6.2789532895984159e-24, +4.1581179428373256e-27, +6.7529122862707464e-31, +8.9543109477517401e-36, +// nroots = 25 +3.4425170398488636e-01, +2.8337082649988776e-01, +1.9186108071620300e-01, +1.0668704906340193e-01, +4.8609625728486129e-02, +1.8090108309699284e-02, +5.4763217938706820e-03, +1.3416561239574158e-03, +2.6434526573379763e-04, +4.1569703514690922e-05, +5.1698753178987693e-06, +5.0292197616776470e-07, +3.7764519536704563e-08, +2.1541215787780342e-09, +9.1532734246208986e-11, +2.8284578722532820e-12, +6.1676573740107623e-14, +9.1333964936011630e-16, +8.7363436324031306e-18, +5.0449656143360147e-20, +1.5990188955830168e-22, +2.4120891015221532e-25, +1.3712561517848866e-28, +1.8886829319168770e-32, +2.0692150011539962e-37, +// nroots = 26 +3.3794281831211437e-01, +2.8024073546098432e-01, +1.9258253664230973e-01, +1.0952505818221495e-01, +5.1443013966369251e-02, +1.9899155012384467e-02, +6.3163306227402025e-03, +1.6377836829106235e-03, +3.4499769531939000e-04, +5.8648633425770045e-05, +7.9822676287387412e-06, +8.6158159056191463e-07, +7.2919305786010736e-08, +4.7737982856558615e-09, +2.3782159601959589e-10, +8.8381931671955866e-12, +2.3909835074532958e-13, +4.5669756896372288e-15, +5.9243423891952970e-17, +4.9611413029243299e-19, +2.5046563890060752e-21, +6.9230353804790649e-24, +9.0697778108407137e-27, +4.4476138376213146e-30, +5.2211960259687506e-34, +4.7522163234420851e-39, +// nroots = 27 +3.3196811795916797e-01, +2.7717784627086350e-01, +1.9311817671143119e-01, +1.1214146659976469e-01, +5.4173829278283167e-02, +2.1717283483241989e-02, +7.2013828893609513e-03, +1.9673577634472727e-03, +4.4065031364698225e-04, +8.0447056193944704e-05, +1.1887976024248379e-05, +1.4102595988863506e-06, +1.3299289524291626e-07, +9.8546372097326664e-09, +5.6585279982455109e-10, +2.4761135152376546e-11, +8.0919962956343983e-13, +1.9265276469394000e-14, +3.2395644735553757e-16, +3.6991112272006689e-18, +2.7246881477213788e-20, +1.2080980930422961e-22, +2.9251392406309606e-25, +3.3429672492020109e-28, +1.4203821086453334e-31, +1.4277608134851950e-35, +1.0851136987196605e-40, +// nroots = 28 +3.2629914080686934e-01, +2.7418403121591522e-01, +1.9349135384672128e-01, +1.1455236779916420e-01, +5.6800798959136672e-02, +2.3536380515071280e-02, +8.1266456989688568e-03, +2.3298181360809985e-03, +5.5219822553578704e-04, +1.0764284892273721e-04, +1.7152583673214982e-05, +2.2181151846596210e-06, +2.3080391657036210e-07, +1.9130906282643374e-08, +1.2482138218979068e-09, +6.3205006410821946e-11, +2.4420298304472757e-12, +7.0528726336758567e-14, +1.4847846385026617e-15, +2.2081547314362957e-17, +2.2293012712626885e-19, +1.4505724806862015e-21, +5.6724748192019088e-24, +1.2081232562612244e-26, +1.2093961010872282e-29, +4.4708121318609240e-33, +3.8646806884574510e-37, +2.4643207251964564e-42, +// nroots = 29 +3.2091070260471899e-01, +2.7126015390759434e-01, +1.9372231080136831e-01, +1.1677283731866922e-01, +5.9323828445470898e-02, +2.5349392478457165e-02, +9.0873545403086370e-03, +2.7242971132887413e-03, +6.8036819444262659e-04, +1.4089949985735000e-04, +2.4065325529694293e-05, +3.3683591904564624e-06, +3.8347678623247262e-07, +3.5200066343932804e-08, +2.5784329171251308e-09, +1.4890103967540035e-10, +6.6820102338953568e-12, +2.2903165842743183e-13, +5.8723917058983836e-15, +1.0979718124159402e-16, +1.4502656885515038e-18, +1.2998534256895677e-20, +7.5014959155146296e-23, +2.5973065268494646e-25, +4.8845679074858355e-28, +4.2994974135956300e-31, +1.3882300680633443e-34, +1.0361288228040763e-38, +5.5680352918588278e-44, +// nroots = 30 +3.1578042765949238e-01, +2.6840631685517313e-01, +1.9382863687099960e-01, +1.1881693127749456e-01, +6.1743746844779984e-02, +2.7150238923080394e-02, +1.0078883978552689e-02, +3.1496727855870829e-03, +8.2571803671126003e-04, +1.8085360541258893e-04, +3.2934475587777893e-05, +4.9584218331236953e-06, +6.1310664099141697e-07, +6.1785017606854071e-08, +5.0289859710017596e-09, +3.2715763079828753e-10, +1.6801084533762248e-11, +6.7120850712329025e-13, +2.0498413262850772e-14, +4.6855314259072089e-16, +7.8120487098049794e-18, +9.2003980457468935e-20, +7.3486452176672533e-22, +3.7752824470360482e-24, +1.1615602816842657e-26, +1.9358169994612708e-29, +1.5036325048276650e-32, +4.2558250249436302e-36, +2.7529603514345679e-40, +1.2520351346822822e-45, +// nroots = 31 +3.1088835901770417e-01, +2.6562205119893828e-01, +1.9382565158599319e-01, +1.2069770990611951e-01, +6.4062098330091646e-02, +2.8933723190107209e-02, +1.1096799233588306e-02, +3.6046190917707753e-03, +9.8864073763996327e-04, +2.2810430848881909e-04, +4.4082312968263375e-05, +7.0996778628839258e-06, +9.4734617519597147e-07, +1.0402046551304455e-07, +9.3247728369681139e-09, +6.7620297828389661e-10, +3.9244392817292199e-11, +1.8000072378314520e-12, +6.4284832978960700e-14, +1.7562292529450302e-15, +3.5926337638018172e-17, +5.3612722742496849e-19, +5.6502164272837441e-21, +4.0359700176457077e-23, +1.8521346940051287e-25, +5.0810055281854111e-28, +7.5291225128713794e-31, +5.1779710958942424e-34, +1.2890636290348067e-37, +7.2526085391619564e-42, +2.8025709293189409e-47, +}; + +#ifdef HAVE_QUADMATH_H +#include +#endif +#define PIE4 0.78539816339744827900 +#define THRESHOLD_ZERO (DBL_EPSILON * 8) +#define SMALLX_LIMIT 3e-7 + +static int rys_root1(double x, double *roots, double *weights); +static int rys_root2(double x, double *roots, double *weights); +static int rys_root3(double x, double *roots, double *weights); +static int rys_root4(double x, double *roots, double *weights); +static int rys_root5(double x, double *roots, double *weights); +typedef int QuadratureFunction(int n, double x, double lower, double *roots, double *weights); +#ifndef HAVE_QUADMATH_H +#define CINTqrys_schmidt CINTlrys_schmidt +#define CINTqrys_laguerre CINTlrys_laguerre +#define CINTqrys_jacobi CINTlrys_jacobi +#endif + +int _CINT_polynomial_roots(double *roots, double *cs, int nroots){} + +static int segment_solve(int n, double x, double lower, double *u, double *w, + double breakpoint, QuadratureFunction fn1, QuadratureFunction fn2) +{ + int error; + if (x <= breakpoint) { + error = fn1(n, x, lower, u, w); + } else { + error = fn2(n, x, lower, u, w); + } + if (error) { + error = CINTqrys_schmidt(n, x, lower, u, w); + } + return error; +} + +void CINTrys_roots(int nroots, double x, double *u, double *w) +{ + if (x <= SMALLX_LIMIT) { + int off = nroots * (nroots - 1) / 2; + int i; + for (i = 0; i < nroots; i++) { + u[i] = POLY_SMALLX_R0[off+i] + POLY_SMALLX_R1[off+i] * x; + w[i] = POLY_SMALLX_W0[off+i] + POLY_SMALLX_W1[off+i] * x; + } + return; + } else if (x >= 35+nroots*5) { + int off = nroots * (nroots - 1) / 2; + int i; + double rt; + double t = sqrt(PIE4/x); + for (i = 0; i < nroots; i++) { + rt = POLY_LARGEX_RT[off+i]; + u[i] = rt / (x - rt); + w[i] = POLY_LARGEX_WW[off+i] * t; + } + return; + } + + int err; + switch (nroots) { + case 1: + err = rys_root1(x, u, w); + break; + case 2: + err = rys_root2(x, u, w); + break; + case 3: + err = rys_root3(x, u, w); + break; + case 4: + err = rys_root4(x, u, w); + break; + case 5: + err = rys_root5(x, u, w); + break; + case 6: case 7: + err = segment_solve(nroots, x, 0., u, w, 11, CINTrys_jacobi, CINTrys_schmidt); + break; + case 8: + err = segment_solve(nroots, x, 0., u, w, 11, CINTrys_jacobi, CINTlrys_schmidt); + break; + case 9: + err = segment_solve(nroots, x, 0., u, w, 10, CINTlrys_jacobi, CINTlrys_laguerre); + break; + case 10: case 11: + err = segment_solve(nroots, x, 0., u, w, 18, CINTlrys_jacobi, CINTlrys_laguerre); + break; + case 12: + err = segment_solve(nroots, x, 0., u, w, 22, CINTlrys_jacobi, CINTlrys_laguerre); + break; + default: + err = segment_solve(nroots, x, 0., u, w, 50, CINTqrys_jacobi, CINTqrys_laguerre); + } + if (err) { + fprintf(stderr, "rys_roots fails: nroots=%d x=%g\n", + nroots, x); +#ifndef KEEP_GOING + exit(err); +#endif + } +} + +/* + * lower is the lower bound of the sr integral + */ +static int segment_solve1(int n, double x, double lower, double *u, double *w, + double lower_bp1, double lower_bp2, double breakpoint, + QuadratureFunction fn1, QuadratureFunction fn2, QuadratureFunction fn3) +{ + int error; + if (lower < lower_bp1) { + if (x <= breakpoint) { + error = fn1(n, x, lower, u, w); + } else { + error = fn2(n, x, lower, u, w); + } + } else if (lower < lower_bp2) { + error = fn3(n, x, lower, u, w); + } else { + return 1; + } + if (error) { + error = CINTqrys_schmidt(n, x, lower, u, w); + } + return error; +} + +void CINTsr_rys_roots(int nroots, double x, double lower, double *u, double *w) +{ + int err = 1; + switch (nroots) { + case 1: + err = CINTrys_schmidt(nroots, x, lower, u, w); + break; + case 2: + if (lower < 0.99) { + err = CINTrys_schmidt(nroots, x, lower, u, w); + } else { + err = CINTqrys_jacobi(nroots, x, lower, u, w); + } + break; + case 3: +#ifdef WITH_POLYNOMIAL_FIT + if (lower < 0.6) { + err = CINTsr_rys_polyfits(nroots, x, lower, u, w); + if (err == 0) { + break;; + } + } +#endif + if (lower < 0.93) { + err = CINTrys_schmidt(nroots, x, lower, u, w); + } else if (lower < 0.97) { + err = segment_solve(nroots, x, lower, u, w, 10, CINTlrys_jacobi, CINTlrys_laguerre); + } else { + err = CINTqrys_jacobi(nroots, x, lower, u, w); + } + break; + case 4: +#ifdef WITH_POLYNOMIAL_FIT + if (lower < 0.6) { + err = CINTsr_rys_polyfits(nroots, x, lower, u, w); + if (err == 0) { + break;; + } + } +#endif + if (lower < 0.8) { + err = CINTrys_schmidt(nroots, x, lower, u, w); + } else if (lower < 0.9) { + err = segment_solve(nroots, x, lower, u, w, 10, CINTlrys_jacobi, CINTlrys_laguerre); + } else { + err = CINTqrys_jacobi(nroots, x, lower, u, w); + } + break; + case 5: +#ifdef WITH_POLYNOMIAL_FIT + if (lower < 0.6) { + err = CINTsr_rys_polyfits(nroots, x, lower, u, w); + if (err == 0) { + break;; + } + } +#endif + if (lower < 0.4) { + err = segment_solve(nroots, x, lower, u, w, 50, CINTrys_schmidt, CINTlrys_laguerre); + } else if (lower < 0.8) { + err = segment_solve(nroots, x, lower, u, w, 10, CINTlrys_jacobi, CINTlrys_laguerre); + } else { + err = CINTqrys_jacobi(nroots, x, lower, u, w); + } + break; + case 6: + if (lower < 0.25) { + err = segment_solve(nroots, x, lower, u, w, 60, CINTrys_schmidt, CINTlrys_laguerre); + } else if (lower < 0.8) { + err = segment_solve(nroots, x, lower, u, w, 10, CINTlrys_jacobi, CINTlrys_laguerre); + } else { + err = CINTqrys_jacobi(nroots, x, lower, u, w); + } + break; + case 7: + err = segment_solve1(nroots, x, lower, u, w, 0.5, 1., 60, CINTlrys_jacobi, CINTlrys_laguerre, CINTqrys_jacobi); + break; + case 8: case 9: case 10: + //CINTqrys_jacobi(nroots, x, lower, u, w); + err = segment_solve1(nroots, x, lower, u, w, 0.15, 1., 60, CINTqrys_jacobi, CINTqrys_laguerre, CINTqrys_jacobi); + break; + case 11: case 12: + err = segment_solve1(nroots, x, lower, u, w, 0.15, 1., 60, CINTqrys_jacobi, CINTqrys_laguerre, CINTqrys_jacobi); + break; + case 13: case 14: + err = segment_solve1(nroots, x, lower, u, w, 0.25, 1., 60, CINTqrys_jacobi, CINTqrys_laguerre, CINTqrys_jacobi); + break; + case 15: case 16: + err = segment_solve1(nroots, x, lower, u, w, 0.25, 0.75, 60, CINTqrys_jacobi, CINTqrys_laguerre, CINTqrys_jacobi); + break; + case 17: + segment_solve1(nroots, x, lower, u, w, 0.25, 0.65, 60, CINTqrys_jacobi, CINTqrys_laguerre, CINTqrys_jacobi); + break; + case 18: + segment_solve1(nroots, x, lower, u, w, 0.15, 0.65, 60, CINTqrys_jacobi, CINTqrys_laguerre, CINTqrys_jacobi); + break; + case 19: + err = segment_solve1(nroots, x, lower, u, w, 0.15, 0.55, 60, CINTqrys_jacobi, CINTqrys_laguerre, CINTqrys_jacobi); + break; + case 20: case 21: + err = segment_solve1(nroots, x, lower, u, w, 0.25, 0.45, 60, CINTqrys_jacobi, CINTqrys_laguerre, CINTqrys_jacobi); + break; + case 22: case 23: case 24: + err = segment_solve1(nroots, x, lower, u, w, 0.25, 0.35, 60, CINTqrys_jacobi, CINTqrys_laguerre, CINTqrys_jacobi); + break; + default: + fprintf(stderr, "libcint SR-rys_roots does not support nroots=%d\n", nroots); +#ifndef KEEP_GOING + exit(1); +#endif + } + if (err) { + fprintf(stderr, "sr_rys_roots fails: nroots=%d x=%.15g lower=%.15g\n", + nroots, x, lower); +#ifndef KEEP_GOING + exit(err); +#endif + } +} + +static int rys_root1(double X, double *roots, double *weights) +{ + double Y, F1; + + if (X > 33.) { + weights[0] = sqrt(PIE4/X); + roots[0] = 0.5E+00/(X-0.5E+00); + return 0; + } else if (X < 3.e-7) { + weights[0] = 1.0E+00 -X/3.0E+00; + roots[0] = 0.5E+00 -X/5.0E+00; + return 0; + } + + double E = exp(-X); + if (X > 15.) { + Y = 1./X; + F1 = ((( 1.9623264149430E-01*Y-4.9695241464490E-01)*Y - + 6.0156581186481E-05)* E + sqrt(PIE4/X) - E)*Y; + F1 *= .5; + } else if (X > 10.) { + Y = 1./X; + F1 = ((((-1.8784686463512E-01*Y+2.2991849164985E-01)*Y - + 4.9893752514047E-01)*Y-2.1916512131607E-05)* E + + sqrt(PIE4/X) - E)*Y; + F1 *= .5; + } else if (X > 5.) { + Y = 1./X; + F1 = ((((((( 4.6897511375022E-01*Y-6.9955602298985E-01)*Y + + 5.3689283271887E-01)*Y-3.2883030418398E-01)*Y + + 2.4645596956002E-01)*Y-4.9984072848436E-01)*Y - + 3.1501078774085E-06)* E + sqrt(PIE4/X) - E)*Y; + F1 *= .5; + } else if (X > 3.){ + Y = X-4.0E+00; + F1 = ((((((((((-2.62453564772299E-11*Y+3.24031041623823E-10 )*Y- + 3.614965656163E-09)*Y+3.760256799971E-08)*Y- + 3.553558319675E-07)*Y+3.022556449731E-06)*Y- + 2.290098979647E-05)*Y+1.526537461148E-04)*Y- + 8.81947375894379E-04 )*Y+4.33207949514611E-03 )*Y- + 1.75257821619926E-02 )*Y+5.28406320615584E-02; + } else if (X > 1.) { + Y = X-2.0E+00; + F1 = ((((((((((-1.61702782425558E-10*Y+1.96215250865776E-09 )*Y- + 2.14234468198419E-08 )*Y+2.17216556336318E-07 )*Y- + 1.98850171329371E-06 )*Y+1.62429321438911E-05 )*Y- + 1.16740298039895E-04 )*Y+7.24888732052332E-04 )*Y- + 3.79490003707156E-03 )*Y+1.61723488664661E-02 )*Y- + 5.29428148329736E-02 )*Y+1.15702180856167E-01; + } else { + F1 = ((((((((-8.36313918003957E-08*X+1.21222603512827E-06 )*X- + 1.15662609053481E-05 )*X+9.25197374512647E-05 )*X- + 6.40994113129432E-04 )*X+3.78787044215009E-03 )*X- + 1.85185172458485E-02 )*X+7.14285713298222E-02 )*X- + 1.99999999997023E-01 )*X+3.33333333333318E-01; + } + + double WW1 = 2. * X * F1 + E; + weights[0] = WW1; + roots[0] = F1 / (WW1 - F1); + return 0; +} + +static int rys_root2(double X, double *roots, double *weights) +{ + + double R12, R22, W22; + double RT1, RT2, WW1, WW2; + double F1, E, Y; + + R12 = 2.75255128608411E-01; + R22 = 2.72474487139158E+00; + W22 = 9.17517095361369E-02; + + if (X < 3.e-7){ + RT1 = 1.30693606237085E-01 -2.90430236082028E-02 *X; + RT2 = 2.86930639376291E+00 -6.37623643058102E-01 *X; + WW1 = 6.52145154862545E-01 -1.22713621927067E-01 *X; + WW2 = 3.47854845137453E-01 -2.10619711404725E-01 *X; + } else if (X < 1.) { + F1 = ((((((((-8.36313918003957E-08*X+1.21222603512827E-06 )*X- + 1.15662609053481E-05 )*X+9.25197374512647E-05 )*X- + 6.40994113129432E-04 )*X+3.78787044215009E-03 )*X- + 1.85185172458485E-02 )*X+7.14285713298222E-02 )*X- + 1.99999999997023E-01 )*X+3.33333333333318E-01; + WW1 = (X+X)*F1+exp(-X); + RT1 = (((((((-2.35234358048491E-09*X+2.49173650389842E-08)*X- + 4.558315364581E-08)*X-2.447252174587E-06)*X+ + 4.743292959463E-05)*X-5.33184749432408E-04 )*X+ + 4.44654947116579E-03 )*X-2.90430236084697E-02 )*X+ + 1.30693606237085E-01; + RT2 = (((((((-2.47404902329170E-08*X+2.36809910635906E-07)*X+ + 1.835367736310E-06)*X-2.066168802076E-05)*X- + 1.345693393936E-04)*X-5.88154362858038E-05 )*X+ + 5.32735082098139E-02 )*X-6.37623643056745E-01 )*X+ + 2.86930639376289E+00; + WW2 = ((F1-WW1)*RT1+F1)*(1.0E+00+RT2)/(RT2-RT1); + WW1 = WW1-WW2; + } else if (X < 3.) { + Y = X-2.0E+00; + F1 = ((((((((((-1.61702782425558E-10*Y+1.96215250865776E-09 )*Y- + 2.14234468198419E-08 )*Y+2.17216556336318E-07 )*Y- + 1.98850171329371E-06 )*Y+1.62429321438911E-05 )*Y- + 1.16740298039895E-04 )*Y+7.24888732052332E-04 )*Y- + 3.79490003707156E-03 )*Y+1.61723488664661E-02 )*Y- + 5.29428148329736E-02 )*Y+1.15702180856167E-01; + WW1 = (X+X)*F1+exp(-X); + RT1 = (((((((((-6.36859636616415E-12*Y+8.47417064776270E-11)*Y- + 5.152207846962E-10)*Y-3.846389873308E-10)*Y+ + 8.472253388380E-08)*Y-1.85306035634293E-06 )*Y+ + 2.47191693238413E-05 )*Y-2.49018321709815E-04 )*Y+ + 2.19173220020161E-03 )*Y-1.63329339286794E-02 )*Y+ + 8.68085688285261E-02; + RT2 = ((((((((( 1.45331350488343E-10*Y+2.07111465297976E-09)*Y- + 1.878920917404E-08)*Y-1.725838516261E-07)*Y+ + 2.247389642339E-06)*Y+9.76783813082564E-06 )*Y- + 1.93160765581969E-04 )*Y-1.58064140671893E-03 )*Y+ + 4.85928174507904E-02 )*Y-4.30761584997596E-01 )*Y+ + 1.80400974537950E+00; + WW2 = ((F1-WW1)*RT1+F1)*(1.0E+00+RT2)/(RT2-RT1); + WW1 = WW1-WW2; + } else if (X < 5.){ + Y = X-4.0E+00; + F1 = ((((((((((-2.62453564772299E-11*Y+3.24031041623823E-10 )*Y- + 3.614965656163E-09)*Y+3.760256799971E-08)*Y- + 3.553558319675E-07)*Y+3.022556449731E-06)*Y- + 2.290098979647E-05)*Y+1.526537461148E-04)*Y- + 8.81947375894379E-04 )*Y+4.33207949514611E-03 )*Y- + 1.75257821619926E-02 )*Y+5.28406320615584E-02; + WW1 = (X+X)*F1+exp(-X); + RT1 = ((((((((-4.11560117487296E-12*Y+7.10910223886747E-11)*Y- + 1.73508862390291E-09 )*Y+5.93066856324744E-08 )*Y- + 9.76085576741771E-07 )*Y+1.08484384385679E-05 )*Y- + 1.12608004981982E-04 )*Y+1.16210907653515E-03 )*Y- + 9.89572595720351E-03 )*Y+6.12589701086408E-02; + RT2 = (((((((((-1.80555625241001E-10*Y+5.44072475994123E-10)*Y+ + 1.603498045240E-08)*Y-1.497986283037E-07)*Y- + 7.017002532106E-07)*Y+1.85882653064034E-05 )*Y- + 2.04685420150802E-05 )*Y-2.49327728643089E-03 )*Y+ + 3.56550690684281E-02 )*Y-2.60417417692375E-01 )*Y+ + 1.12155283108289E+00; + WW2 = ((F1-WW1)*RT1+F1)*(1.0E+00+RT2)/(RT2-RT1); + WW1 = WW1-WW2; + } else if (X < 10) { + E = exp(-X); + WW1 = (((((( 4.6897511375022E-01/X-6.9955602298985E-01)/X + + 5.3689283271887E-01)/X-3.2883030418398E-01)/X + + 2.4645596956002E-01)/X-4.9984072848436E-01)/X - + 3.1501078774085E-06)*E + sqrt(PIE4/X); + F1 = (WW1-E)/(X+X); + Y = X-7.5E+00; + RT1 = (((((((((((((-1.43632730148572E-16*Y+2.38198922570405E-16)* + Y+1.358319618800E-14)*Y-7.064522786879E-14)*Y- + 7.719300212748E-13)*Y+7.802544789997E-12)*Y+ + 6.628721099436E-11)*Y-1.775564159743E-09)*Y+ + 1.713828823990E-08)*Y-1.497500187053E-07)*Y+ + 2.283485114279E-06)*Y-3.76953869614706E-05 )*Y+ + 4.74791204651451E-04 )*Y-4.60448960876139E-03 )*Y+ + 3.72458587837249E-02; + RT2 = (((((((((((( 2.48791622798900E-14*Y-1.36113510175724E-13)*Y- + 2.224334349799E-12)*Y+4.190559455515E-11)*Y- + 2.222722579924E-10)*Y-2.624183464275E-09)*Y+ + 6.128153450169E-08)*Y-4.383376014528E-07)*Y- + 2.49952200232910E-06 )*Y+1.03236647888320E-04 )*Y- + 1.44614664924989E-03 )*Y+1.35094294917224E-02 )*Y- + 9.53478510453887E-02 )*Y+5.44765245686790E-01; + WW2 = ((F1-WW1)*RT1+F1)*(1.0E+00+RT2)/(RT2-RT1); + WW1 = WW1-WW2; + } else if (X < 15) { + E = exp(-X); + WW1 = (((-1.8784686463512E-01/X+2.2991849164985E-01)/X - + 4.9893752514047E-01)/X-2.1916512131607E-05)*E + + sqrt(PIE4/X); + F1 = (WW1-E)/(X+X); + RT1 = ((((-1.01041157064226E-05*X+1.19483054115173E-03)*X - + 6.73760231824074E-02)*X+1.25705571069895E+00)*X + + (((-8.57609422987199E+03/X+5.91005939591842E+03)/X - + 1.70807677109425E+03)/X+2.64536689959503E+02)/X - + 2.38570496490846E+01)*E + R12/(X-R12); + RT2 = ((( 3.39024225137123E-04*X-9.34976436343509E-02)*X - + 4.22216483306320E+00)*X + + (((-2.08457050986847E+03/X - + 1.04999071905664E+03)/X+3.39891508992661E+02)/X - + 1.56184800325063E+02)/X+8.00839033297501E+00)*E + R22/(X-R22); + WW2 = ((F1-WW1)*RT1+F1)*(1.0E+00+RT2)/(RT2-RT1); + WW1 = WW1-WW2; + } else if (X < 33) { + E = exp(-X); + WW1 = (( 1.9623264149430E-01/X-4.9695241464490E-01)/X - + 6.0156581186481E-05)*E + sqrt(PIE4/X); + F1 = (WW1-E)/(X+X); + RT1 = ((((-1.14906395546354E-06*X+1.76003409708332E-04)*X - + 1.71984023644904E-02)*X-1.37292644149838E-01)*X + + (-4.75742064274859E+01/X+9.21005186542857E+00)/X - + 2.31080873898939E-02)*E + R12/(X-R12); + RT2 = ((( 3.64921633404158E-04*X-9.71850973831558E-02)*X - + 4.02886174850252E+00)*X + + (-1.35831002139173E+02/X - + 8.66891724287962E+01)/X+2.98011277766958E+00)*E + R22/(X-R22); + WW2 = ((F1-WW1)*RT1+F1)*(1.0E+00+RT2)/(RT2-RT1); + WW1 = WW1-WW2; + } else if (X < 40) { + WW1 = sqrt(PIE4/X); + E = exp(-X); + RT1 = (-8.78947307498880E-01*X+1.09243702330261E+01)*E + R12/(X-R12); + RT2 = (-9.28903924275977E+00*X+8.10642367843811E+01)*E + R22/(X-R22); + WW2 = ( 4.46857389308400E+00*X-7.79250653461045E+01)*E + W22*WW1; + WW1 = WW1-WW2; + } else { + WW1 = sqrt(PIE4/X); + RT1 = R12/(X-R12); + RT2 = R22/(X-R22); + WW2 = W22*WW1; + WW1 = WW1-WW2; + } + roots[0] = RT1; + roots[1] = RT2; + weights[0] = WW1; + weights[1] = WW2; + return 0; +} + +static int rys_root3(double X, double *roots, double *weights) +{ + + double R13, R23, W23, R33, W33; + double RT1, RT2, RT3, WW1, WW2, WW3; + double F1, F2, E, T1, T2, T3, A1, A2, Y; + + R13 = 1.90163509193487E-01; + R23 = 1.78449274854325E+00; + W23 = 1.77231492083829E-01; + R33 = 5.52534374226326E+00; + W33 = 5.11156880411248E-03; + + if (X < 3.e-7){ + RT1 = 6.03769246832797E-02 -9.28875764357368E-03 *X; + RT2 = 7.76823355931043E-01 -1.19511285527878E-01 *X; + RT3 = 6.66279971938567E+00 -1.02504611068957E+00 *X; + WW1 = 4.67913934572691E-01 -5.64876917232519E-02 *X; + WW2 = 3.60761573048137E-01 -1.49077186455208E-01 *X; + WW3 = 1.71324492379169E-01 -1.27768455150979E-01 *X; + } else if (X < 1.) { + RT1 = ((((((-5.10186691538870E-10*X+2.40134415703450E-08)*X- + 5.01081057744427E-07 )*X+7.58291285499256E-06 )*X- + 9.55085533670919E-05 )*X+1.02893039315878E-03 )*X- + 9.28875764374337E-03 )*X+6.03769246832810E-02; + RT2 = ((((((-1.29646524960555E-08*X+7.74602292865683E-08)*X+ + 1.56022811158727E-06 )*X-1.58051990661661E-05 )*X- + 3.30447806384059E-04 )*X+9.74266885190267E-03 )*X- + 1.19511285526388E-01 )*X+7.76823355931033E-01; + RT3 = ((((((-9.28536484109606E-09*X-3.02786290067014E-07)*X- + 2.50734477064200E-06 )*X-7.32728109752881E-06 )*X+ + 2.44217481700129E-04 )*X+4.94758452357327E-02 )*X- + 1.02504611065774E+00 )*X+6.66279971938553E+00; + F2 = ((((((((-7.60911486098850E-08*X+1.09552870123182E-06 )*X- + 1.03463270693454E-05 )*X+8.16324851790106E-05 )*X- + 5.55526624875562E-04 )*X+3.20512054753924E-03 )*X- + 1.51515139838540E-02 )*X+5.55555554649585E-02 )*X- + 1.42857142854412E-01 )*X+1.99999999999986E-01; + E = exp(-X); + F1 = ((X+X)*F2+E)/3.0E+00; + WW1 = (X+X)*F1+E; + T1 = RT1/(RT1+1.0E+00); + T2 = RT2/(RT2+1.0E+00); + T3 = RT3/(RT3+1.0E+00); + A2 = F2-T1*F1; + A1 = F1-T1*WW1; + WW3 = (A2-T2*A1)/((T3-T2)*(T3-T1)); + WW2 = (T3*A1-A2)/((T3-T2)*(T2-T1)); + WW1 = WW1-WW2-WW3; + } else if (X < 3.) { + Y = X-2.0E+00; + RT1 = (((((((( 1.44687969563318E-12*Y+4.85300143926755E-12)*Y- + 6.55098264095516E-10 )*Y+1.56592951656828E-08 )*Y- + 2.60122498274734E-07 )*Y+3.86118485517386E-06 )*Y- + 5.13430986707889E-05 )*Y+6.03194524398109E-04 )*Y- + 6.11219349825090E-03 )*Y+4.52578254679079E-02; + RT2 = ((((((( 6.95964248788138E-10*Y-5.35281831445517E-09)*Y- + 6.745205954533E-08)*Y+1.502366784525E-06)*Y+ + 9.923326947376E-07)*Y-3.89147469249594E-04 )*Y+ + 7.51549330892401E-03 )*Y-8.48778120363400E-02 )*Y+ + 5.73928229597613E-01; + RT3 = ((((((((-2.81496588401439E-10*Y+3.61058041895031E-09)*Y+ + 4.53631789436255E-08 )*Y-1.40971837780847E-07 )*Y- + 6.05865557561067E-06 )*Y-5.15964042227127E-05 )*Y+ + 3.34761560498171E-05 )*Y+5.04871005319119E-02 )*Y- + 8.24708946991557E-01 )*Y+4.81234667357205E+00; + F2 = ((((((((((-1.48044231072140E-10*Y+1.78157031325097E-09 )*Y- + 1.92514145088973E-08 )*Y+1.92804632038796E-07 )*Y- + 1.73806555021045E-06 )*Y+1.39195169625425E-05 )*Y- + 9.74574633246452E-05 )*Y+5.83701488646511E-04 )*Y- + 2.89955494844975E-03 )*Y+1.13847001113810E-02 )*Y- + 3.23446977320647E-02 )*Y+5.29428148329709E-02; + E = exp(-X); + F1 = ((X+X)*F2+E)/3.0E+00; + WW1 = (X+X)*F1+E; + T1 = RT1/(RT1+1.0E+00); + T2 = RT2/(RT2+1.0E+00); + T3 = RT3/(RT3+1.0E+00); + A2 = F2-T1*F1; + A1 = F1-T1*WW1; + WW3 = (A2-T2*A1)/((T3-T2)*(T3-T1)); + WW2 = (T3*A1-A2)/((T3-T2)*(T2-T1)); + WW1 = WW1-WW2-WW3; + } else if (X < 5.){ + Y = X-4.0E+00; + RT1 = ((((((( 1.44265709189601E-11*Y-4.66622033006074E-10)*Y+ + 7.649155832025E-09)*Y-1.229940017368E-07)*Y+ + 2.026002142457E-06)*Y-2.87048671521677E-05 )*Y+ + 3.70326938096287E-04 )*Y-4.21006346373634E-03 )*Y+ + 3.50898470729044E-02; + RT2 = ((((((((-2.65526039155651E-11*Y+1.97549041402552E-10)*Y+ + 2.15971131403034E-09 )*Y-7.95045680685193E-08 )*Y+ + 5.15021914287057E-07 )*Y+1.11788717230514E-05 )*Y- + 3.33739312603632E-04 )*Y+5.30601428208358E-03 )*Y- + 5.93483267268959E-02 )*Y+4.31180523260239E-01; + RT3 = ((((((((-3.92833750584041E-10*Y-4.16423229782280E-09)*Y+ + 4.42413039572867E-08 )*Y+6.40574545989551E-07 )*Y- + 3.05512456576552E-06 )*Y-1.05296443527943E-04 )*Y- + 6.14120969315617E-04 )*Y+4.89665802767005E-02 )*Y- + 6.24498381002855E-01 )*Y+3.36412312243724E+00; + F2 = ((((((((((-2.36788772599074E-11*Y+2.89147476459092E-10 )*Y- + 3.18111322308846E-09 )*Y+3.25336816562485E-08 )*Y- + 3.00873821471489E-07 )*Y+2.48749160874431E-06 )*Y- + 1.81353179793672E-05 )*Y+1.14504948737066E-04 )*Y- + 6.10614987696677E-04 )*Y+2.64584212770942E-03 )*Y- + 8.66415899015349E-03 )*Y+1.75257821619922E-02; + E = exp(-X); + F1 = ((X+X)*F2+E)/3.0E+00; + WW1 = (X+X)*F1+E; + T1 = RT1/(RT1+1.0E+00); + T2 = RT2/(RT2+1.0E+00); + T3 = RT3/(RT3+1.0E+00); + A2 = F2-T1*F1; + A1 = F1-T1*WW1; + WW3 = (A2-T2*A1)/((T3-T2)*(T3-T1)); + WW2 = (T3*A1-A2)/((T3-T2)*(T2-T1)); + WW1 = WW1-WW2-WW3; + } else if (X < 10) { + E = exp(-X); + WW1 = (((((( 4.6897511375022E-01/X-6.9955602298985E-01)/X + + 5.3689283271887E-01)/X-3.2883030418398E-01)/X + + 2.4645596956002E-01)/X-4.9984072848436E-01)/X - + 3.1501078774085E-06)*E + sqrt(PIE4/X); + F1 = (WW1-E)/(X+X); + F2 = (F1+F1+F1-E)/(X+X); + Y = X-7.5E+00; + RT1 = ((((((((((( 5.74429401360115E-16*Y+7.11884203790984E-16)*Y- + 6.736701449826E-14)*Y-6.264613873998E-13)*Y+ + 1.315418927040E-11)*Y-4.23879635610964E-11 )*Y+ + 1.39032379769474E-09 )*Y-4.65449552856856E-08 )*Y+ + 7.34609900170759E-07 )*Y-1.08656008854077E-05 )*Y+ + 1.77930381549953E-04 )*Y-2.39864911618015E-03 )*Y+ + 2.39112249488821E-02; + RT2 = ((((((((((( 1.13464096209120E-14*Y+6.99375313934242E-15)*Y- + 8.595618132088E-13)*Y-5.293620408757E-12)*Y- + 2.492175211635E-11)*Y+2.73681574882729E-09 )*Y- + 1.06656985608482E-08 )*Y-4.40252529648056E-07 )*Y+ + 9.68100917793911E-06 )*Y-1.68211091755327E-04 )*Y+ + 2.69443611274173E-03 )*Y-3.23845035189063E-02 )*Y+ + 2.75969447451882E-01; + RT3 = (((((((((((( 6.66339416996191E-15*Y+1.84955640200794E-13)*Y- + 1.985141104444E-12)*Y-2.309293727603E-11)*Y+ + 3.917984522103E-10)*Y+1.663165279876E-09)*Y- + 6.205591993923E-08)*Y+8.769581622041E-09)*Y+ + 8.97224398620038E-06 )*Y-3.14232666170796E-05 )*Y- + 1.83917335649633E-03 )*Y+3.51246831672571E-02 )*Y- + 3.22335051270860E-01 )*Y+1.73582831755430E+00; + T1 = RT1/(RT1+1.0E+00); + T2 = RT2/(RT2+1.0E+00); + T3 = RT3/(RT3+1.0E+00); + A2 = F2-T1*F1; + A1 = F1-T1*WW1; + WW3 = (A2-T2*A1)/((T3-T2)*(T3-T1)); + WW2 = (T3*A1-A2)/((T3-T2)*(T2-T1)); + WW1 = WW1-WW2-WW3; + } else if (X < 15) { + E = exp(-X); + WW1 = (((-1.8784686463512E-01/X+2.2991849164985E-01)/X - + 4.9893752514047E-01)/X-2.1916512131607E-05)*E + + sqrt(PIE4/X); + F1 = (WW1-E)/(X+X); + F2 = (F1+F1+F1-E)/(X+X); + Y = X-12.5E+00; + RT1 = ((((((((((( 4.42133001283090E-16*Y-2.77189767070441E-15)*Y- + 4.084026087887E-14)*Y+5.379885121517E-13)*Y+ + 1.882093066702E-12)*Y-8.67286219861085E-11 )*Y+ + 7.11372337079797E-10 )*Y-3.55578027040563E-09 )*Y+ + 1.29454702851936E-07 )*Y-4.14222202791434E-06 )*Y+ + 8.04427643593792E-05 )*Y-1.18587782909876E-03 )*Y+ + 1.53435577063174E-02; + RT2 = ((((((((((( 6.85146742119357E-15*Y-1.08257654410279E-14)*Y- + 8.579165965128E-13)*Y+6.642452485783E-12)*Y+ + 4.798806828724E-11)*Y-1.13413908163831E-09 )*Y+ + 7.08558457182751E-09 )*Y-5.59678576054633E-08 )*Y+ + 2.51020389884249E-06 )*Y-6.63678914608681E-05 )*Y+ + 1.11888323089714E-03 )*Y-1.45361636398178E-02 )*Y+ + 1.65077877454402E-01; + RT3 = (((((((((((( 3.20622388697743E-15*Y-2.73458804864628E-14)*Y- + 3.157134329361E-13)*Y+8.654129268056E-12)*Y- + 5.625235879301E-11)*Y-7.718080513708E-10)*Y+ + 2.064664199164E-08)*Y-1.567725007761E-07)*Y- + 1.57938204115055E-06 )*Y+6.27436306915967E-05 )*Y- + 1.01308723606946E-03 )*Y+1.13901881430697E-02 )*Y- + 1.01449652899450E-01 )*Y+7.77203937334739E-01; + T1 = RT1/(RT1+1.0E+00); + T2 = RT2/(RT2+1.0E+00); + T3 = RT3/(RT3+1.0E+00); + A2 = F2-T1*F1; + A1 = F1-T1*WW1; + WW3 = (A2-T2*A1)/((T3-T2)*(T3-T1)); + WW2 = (T3*A1-A2)/((T3-T2)*(T2-T1)); + WW1 = WW1-WW2-WW3; + } else if (X < 33) { + E = exp(-X); + WW1 = (( 1.9623264149430E-01/X-4.9695241464490E-01)/X - + 6.0156581186481E-05)*E + sqrt(PIE4/X); + F1 = (WW1-E)/(X+X); + F2 = (F1+F1+F1-E)/(X+X); + if (X < 20) { + RT1 = ((((((-2.43270989903742E-06*X+3.57901398988359E-04)*X - + 2.34112415981143E-02)*X+7.81425144913975E-01)*X - + 1.73209218219175E+01)*X+2.43517435690398E+02)*X + + (-1.97611541576986E+04/X+9.82441363463929E+03)/X - + 2.07970687843258E+03)*E + R13/(X-R13); + RT2 = (((((-2.62627010965435E-04*X+3.49187925428138E-02)*X - + 3.09337618731880E+00)*X+1.07037141010778E+02)*X - + 2.36659637247087E+03)*X + + ((-2.91669113681020E+06/X + + 1.41129505262758E+06)/X-2.91532335433779E+05)/X + + 3.35202872835409E+04)*E + R23/(X-R23); + RT3 = ((((( 9.31856404738601E-05*X-2.87029400759565E-02)*X - + 7.83503697918455E-01)*X-1.84338896480695E+01)*X + + 4.04996712650414E+02)*X + + (-1.89829509315154E+05/X + + 5.11498390849158E+04)/X-6.88145821789955E+03)*E + + R33/(X-R33); + } else { + RT1 = ((((-4.97561537069643E-04*X-5.00929599665316E-02)*X + + 1.31099142238996E+00)*X-1.88336409225481E+01)*X - + 6.60344754467191E+02 /X+1.64931462413877E+02)*E + + R13/(X-R13); + RT2 = ((((-4.48218898474906E-03*X-5.17373211334924E-01)*X + + 1.13691058739678E+01)*X-1.65426392885291E+02)*X - + 6.30909125686731E+03 /X+1.52231757709236E+03)*E + + R23/(X-R23); + RT3 = ((((-1.38368602394293E-02*X-1.77293428863008E+00)*X + + 1.73639054044562E+01)*X-3.57615122086961E+02)*X - + 1.45734701095912E+04 /X+2.69831813951849E+03)*E + + R33/(X-R33); + } + T1 = RT1/(RT1+1.0E+00); + T2 = RT2/(RT2+1.0E+00); + T3 = RT3/(RT3+1.0E+00); + A2 = F2-T1*F1; + A1 = F1-T1*WW1; + WW3 = (A2-T2*A1)/((T3-T2)*(T3-T1)); + WW2 = (T3*A1-A2)/((T3-T2)*(T2-T1)); + WW1 = WW1-WW2-WW3; + } else if (X < 47) { + WW1 = sqrt(PIE4/X); + E = exp(-X); + RT1 = ((-7.39058467995275E+00*X+3.21318352526305E+02)*X - + 3.99433696473658E+03)*E + R13/(X-R13); + RT2 = ((-7.38726243906513E+01*X+3.13569966333873E+03)*X - + 3.86862867311321E+04)*E + R23/(X-R23); + RT3 = ((-2.63750565461336E+02*X+1.04412168692352E+04)*X - + 1.28094577915394E+05)*E + R33/(X-R33); + WW3 = ((( 1.52258947224714E-01*X-8.30661900042651E+00)*X + + 1.92977367967984E+02)*X-1.67787926005344E+03)*E + + W33*WW1; + WW2 = (( 6.15072615497811E+01*X-2.91980647450269E+03)*X + + 3.80794303087338E+04)*E + W23*WW1; + WW1 = WW1-WW2-WW3; + } else { + WW1 = sqrt(PIE4/X); + RT1 = R13/(X-R13); + RT2 = R23/(X-R23); + RT3 = R33/(X-R33); + WW2 = W23*WW1; + WW3 = W33*WW1; + WW1 = WW1-WW2-WW3; + } + roots[0] = RT1; + roots[1] = RT2; + roots[2] = RT3; + weights[0] = WW1; + weights[1] = WW2; + weights[2] = WW3; + return 0; +} + +static int rys_root4(double X, double *roots, double *weights) +{ + double R14, R24, W24, R34, W34, R44, W44; + double RT1, RT2, RT3, RT4, WW1, WW2, WW3, WW4; + double Y, E; + + R14 = 1.45303521503316E-01; + R24 = 1.33909728812636E+00; + W24 = 2.34479815323517E-01; + R34 = 3.92696350135829E+00; + W34 = 1.92704402415764E-02; + R44 = 8.58863568901199E+00; + W44 = 2.25229076750736E-04; + + if (X <= 3.0E-7) { + RT1 = 3.48198973061471E-02 -4.09645850660395E-03 *X; + RT2 = 3.81567185080042E-01 -4.48902570656719E-02 *X; + RT3 = 1.73730726945891E+00 -2.04389090547327E-01 *X; + RT4 = 1.18463056481549E+01 -1.39368301742312E+00 *X; + WW1 = 3.62683783378362E-01 -3.13844305713928E-02 *X; + WW2 = 3.13706645877886E-01 -8.98046242557724E-02 *X; + WW3 = 2.22381034453372E-01 -1.29314370958973E-01 *X; + WW4 = 1.01228536290376E-01 -8.28299075414321E-02 *X; + } else if (X <= 1.0) { + RT1 = ((((((-1.95309614628539E-10*X+5.19765728707592E-09)*X- + 1.01756452250573E-07 )*X+1.72365935872131E-06 )*X- + 2.61203523522184E-05 )*X+3.52921308769880E-04 )*X- + 4.09645850658433E-03 )*X+3.48198973061469E-02; + RT2 = (((((-1.89554881382342E-08*X+3.07583114342365E-07)*X+ + 1.270981734393E-06)*X-1.417298563884E-04)*X+ + 3.226979163176E-03)*X-4.48902570678178E-02 )*X+ + 3.81567185080039E-01; + RT3 = (((((( 1.77280535300416E-09*X+3.36524958870615E-08)*X- + 2.58341529013893E-07 )*X-1.13644895662320E-05 )*X- + 7.91549618884063E-05 )*X+1.03825827346828E-02 )*X- + 2.04389090525137E-01 )*X+1.73730726945889E+00; + RT4 = (((((-5.61188882415248E-08*X-2.49480733072460E-07)*X+ + 3.428685057114E-06)*X+1.679007454539E-04)*X+ + 4.722855585715E-02)*X-1.39368301737828E+00 )*X+ + 1.18463056481543E+01; + WW1 = ((((((-1.14649303201279E-08*X+1.88015570196787E-07)*X- + 2.33305875372323E-06 )*X+2.68880044371597E-05 )*X- + 2.94268428977387E-04 )*X+3.06548909776613E-03 )*X- + 3.13844305680096E-02 )*X+3.62683783378335E-01; + WW2 = ((((((((-4.11720483772634E-09*X+6.54963481852134E-08)*X- + 7.20045285129626E-07 )*X+6.93779646721723E-06 )*X- + 6.05367572016373E-05 )*X+4.74241566251899E-04 )*X- + 3.26956188125316E-03 )*X+1.91883866626681E-02 )*X- + 8.98046242565811E-02 )*X+3.13706645877886E-01; + WW3 = ((((((((-3.41688436990215E-08*X+5.07238960340773E-07)*X- + 5.01675628408220E-06 )*X+4.20363420922845E-05 )*X- + 3.08040221166823E-04 )*X+1.94431864731239E-03 )*X- + 1.02477820460278E-02 )*X+4.28670143840073E-02 )*X- + 1.29314370962569E-01 )*X+2.22381034453369E-01; + WW4 = ((((((((( 4.99660550769508E-09*X-7.94585963310120E-08)*X+ + 8.359072409485E-07)*X-7.422369210610E-06)*X+ + 5.763374308160E-05)*X-3.86645606718233E-04 )*X+ + 2.18417516259781E-03 )*X-9.99791027771119E-03 )*X+ + 3.48791097377370E-02 )*X-8.28299075413889E-02 )*X+ + 1.01228536290376E-01; + } else if (X <= 5) { + Y = X-3.0E+00; + RT1 = (((((((((-1.48570633747284E-15*Y-1.33273068108777E-13)*Y+ + 4.068543696670E-12)*Y-9.163164161821E-11)*Y+ + 2.046819017845E-09)*Y-4.03076426299031E-08 )*Y+ + 7.29407420660149E-07 )*Y-1.23118059980833E-05 )*Y+ + 1.88796581246938E-04 )*Y-2.53262912046853E-03 )*Y+ + 2.51198234505021E-02; + RT2 = ((((((((( 1.35830583483312E-13*Y-2.29772605964836E-12)*Y- + 3.821500128045E-12)*Y+6.844424214735E-10)*Y- + 1.048063352259E-08)*Y+1.50083186233363E-08 )*Y+ + 3.48848942324454E-06 )*Y-1.08694174399193E-04 )*Y+ + 2.08048885251999E-03 )*Y-2.91205805373793E-02 )*Y+ + 2.72276489515713E-01; + RT3 = ((((((((( 5.02799392850289E-13*Y+1.07461812944084E-11)*Y- + 1.482277886411E-10)*Y-2.153585661215E-09)*Y+ + 3.654087802817E-08)*Y+5.15929575830120E-07 )*Y- + 9.52388379435709E-06 )*Y-2.16552440036426E-04 )*Y+ + 9.03551469568320E-03 )*Y-1.45505469175613E-01 )*Y+ + 1.21449092319186E+00; + RT4 = (((((((((-1.08510370291979E-12*Y+6.41492397277798E-11)*Y+ + 7.542387436125E-10)*Y-2.213111836647E-09)*Y- + 1.448228963549E-07)*Y-1.95670833237101E-06 )*Y- + 1.07481314670844E-05 )*Y+1.49335941252765E-04 )*Y+ + 4.87791531990593E-02 )*Y-1.10559909038653E+00 )*Y+ + 8.09502028611780E+00; + WW1 = ((((((((((-4.65801912689961E-14*Y+7.58669507106800E-13)*Y- + 1.186387548048E-11)*Y+1.862334710665E-10)*Y- + 2.799399389539E-09)*Y+4.148972684255E-08)*Y- + 5.933568079600E-07)*Y+8.168349266115E-06)*Y- + 1.08989176177409E-04 )*Y+1.41357961729531E-03 )*Y- + 1.87588361833659E-02 )*Y+2.89898651436026E-01; + WW2 = ((((((((((((-1.46345073267549E-14*Y+2.25644205432182E-13)*Y- + 3.116258693847E-12)*Y+4.321908756610E-11)*Y- + 5.673270062669E-10)*Y+7.006295962960E-09)*Y- + 8.120186517000E-08)*Y+8.775294645770E-07)*Y- + 8.77829235749024E-06 )*Y+8.04372147732379E-05 )*Y- + 6.64149238804153E-04 )*Y+4.81181506827225E-03 )*Y- + 2.88982669486183E-02 )*Y+1.56247249979288E-01; + WW3 = ((((((((((((( 9.06812118895365E-15*Y-1.40541322766087E-13)* + Y+1.919270015269E-12)*Y-2.605135739010E-11)*Y+ + 3.299685839012E-10)*Y-3.86354139348735E-09 )*Y+ + 4.16265847927498E-08 )*Y-4.09462835471470E-07 )*Y+ + 3.64018881086111E-06 )*Y-2.88665153269386E-05 )*Y+ + 2.00515819789028E-04 )*Y-1.18791896897934E-03 )*Y+ + 5.75223633388589E-03 )*Y-2.09400418772687E-02 )*Y+ + 4.85368861938873E-02; + WW4 = ((((((((((((((-9.74835552342257E-16*Y+1.57857099317175E-14)* + Y-2.249993780112E-13)*Y+3.173422008953E-12)*Y- + 4.161159459680E-11)*Y+5.021343560166E-10)*Y- + 5.545047534808E-09)*Y+5.554146993491E-08)*Y- + 4.99048696190133E-07 )*Y+3.96650392371311E-06 )*Y- + 2.73816413291214E-05 )*Y+1.60106988333186E-04 )*Y- + 7.64560567879592E-04 )*Y+2.81330044426892E-03 )*Y- + 7.16227030134947E-03 )*Y+9.66077262223353E-03; + } else if (X <= 10.0) { + Y = X-7.5E+00; + RT1 = ((((((((( 4.64217329776215E-15*Y-6.27892383644164E-15)*Y+ + 3.462236347446E-13)*Y-2.927229355350E-11)*Y+ + 5.090355371676E-10)*Y-9.97272656345253E-09 )*Y+ + 2.37835295639281E-07 )*Y-4.60301761310921E-06 )*Y+ + 8.42824204233222E-05 )*Y-1.37983082233081E-03 )*Y+ + 1.66630865869375E-02; + RT2 = ((((((((( 2.93981127919047E-14*Y+8.47635639065744E-13)*Y- + 1.446314544774E-11)*Y-6.149155555753E-12)*Y+ + 8.484275604612E-10)*Y-6.10898827887652E-08 )*Y+ + 2.39156093611106E-06 )*Y-5.35837089462592E-05 )*Y+ + 1.00967602595557E-03 )*Y-1.57769317127372E-02 )*Y+ + 1.74853819464285E-01; + RT3 = (((((((((( 2.93523563363000E-14*Y-6.40041776667020E-14)*Y- + 2.695740446312E-12)*Y+1.027082960169E-10)*Y- + 5.822038656780E-10)*Y-3.159991002539E-08)*Y+ + 4.327249251331E-07)*Y+4.856768455119E-06)*Y- + 2.54617989427762E-04 )*Y+5.54843378106589E-03 )*Y- + 7.95013029486684E-02 )*Y+7.20206142703162E-01; + RT4 = (((((((((((-1.62212382394553E-14*Y+7.68943641360593E-13)*Y+ + 5.764015756615E-12)*Y-1.380635298784E-10)*Y- + 1.476849808675E-09)*Y+1.84347052385605E-08 )*Y+ + 3.34382940759405E-07 )*Y-1.39428366421645E-06 )*Y- + 7.50249313713996E-05 )*Y-6.26495899187507E-04 )*Y+ + 4.69716410901162E-02 )*Y-6.66871297428209E-01 )*Y+ + 4.11207530217806E+00; + WW1 = ((((((((((-1.65995045235997E-15*Y+6.91838935879598E-14)*Y- + 9.131223418888E-13)*Y+1.403341829454E-11)*Y- + 3.672235069444E-10)*Y+6.366962546990E-09)*Y- + 1.039220021671E-07)*Y+1.959098751715E-06)*Y- + 3.33474893152939E-05 )*Y+5.72164211151013E-04 )*Y- + 1.05583210553392E-02 )*Y+2.26696066029591E-01; + WW2 = ((((((((((((-3.57248951192047E-16*Y+6.25708409149331E-15)*Y- + 9.657033089714E-14)*Y+1.507864898748E-12)*Y- + 2.332522256110E-11)*Y+3.428545616603E-10)*Y- + 4.698730937661E-09)*Y+6.219977635130E-08)*Y- + 7.83008889613661E-07 )*Y+9.08621687041567E-06 )*Y- + 9.86368311253873E-05 )*Y+9.69632496710088E-04 )*Y- + 8.14594214284187E-03 )*Y+8.50218447733457E-02; + WW3 = ((((((((((((( 1.64742458534277E-16*Y-2.68512265928410E-15)* + Y+3.788890667676E-14)*Y-5.508918529823E-13)*Y+ + 7.555896810069E-12)*Y-9.69039768312637E-11 )*Y+ + 1.16034263529672E-09 )*Y-1.28771698573873E-08 )*Y+ + 1.31949431805798E-07 )*Y-1.23673915616005E-06 )*Y+ + 1.04189803544936E-05 )*Y-7.79566003744742E-05 )*Y+ + 5.03162624754434E-04 )*Y-2.55138844587555E-03 )*Y+ + 1.13250730954014E-02; + WW4 = ((((((((((((((-1.55714130075679E-17*Y+2.57193722698891E-16)* + Y-3.626606654097E-15)*Y+5.234734676175E-14)*Y- + 7.067105402134E-13)*Y+8.793512664890E-12)*Y- + 1.006088923498E-10)*Y+1.050565098393E-09)*Y- + 9.91517881772662E-09 )*Y+8.35835975882941E-08 )*Y- + 6.19785782240693E-07 )*Y+3.95841149373135E-06 )*Y- + 2.11366761402403E-05 )*Y+9.00474771229507E-05 )*Y- + 2.78777909813289E-04 )*Y+5.26543779837487E-04; + } else if (X <= 15) { + Y = X-12.5E+00; + RT1 = ((((((((((( 4.94869622744119E-17*Y+8.03568805739160E-16)*Y- + 5.599125915431E-15)*Y-1.378685560217E-13)*Y+ + 7.006511663249E-13)*Y+1.30391406991118E-11 )*Y+ + 8.06987313467541E-11 )*Y-5.20644072732933E-09 )*Y+ + 7.72794187755457E-08 )*Y-1.61512612564194E-06 )*Y+ + 4.15083811185831E-05 )*Y-7.87855975560199E-04 )*Y+ + 1.14189319050009E-02; + RT2 = ((((((((((( 4.89224285522336E-16*Y+1.06390248099712E-14)*Y- + 5.446260182933E-14)*Y-1.613630106295E-12)*Y+ + 3.910179118937E-12)*Y+1.90712434258806E-10 )*Y+ + 8.78470199094761E-10 )*Y-5.97332993206797E-08 )*Y+ + 9.25750831481589E-07 )*Y-2.02362185197088E-05 )*Y+ + 4.92341968336776E-04 )*Y-8.68438439874703E-03 )*Y+ + 1.15825965127958E-01; + RT3 = (((((((((( 6.12419396208408E-14*Y+1.12328861406073E-13)*Y- + 9.051094103059E-12)*Y-4.781797525341E-11)*Y+ + 1.660828868694E-09)*Y+4.499058798868E-10)*Y- + 2.519549641933E-07)*Y+4.977444040180E-06)*Y- + 1.25858350034589E-04 )*Y+2.70279176970044E-03 )*Y- + 3.99327850801083E-02 )*Y+4.33467200855434E-01; + RT4 = ((((((((((( 4.63414725924048E-14*Y-4.72757262693062E-14)*Y- + 1.001926833832E-11)*Y+6.074107718414E-11)*Y+ + 1.576976911942E-09)*Y-2.01186401974027E-08 )*Y- + 1.84530195217118E-07 )*Y+5.02333087806827E-06 )*Y+ + 9.66961790843006E-06 )*Y-1.58522208889528E-03 )*Y+ + 2.80539673938339E-02 )*Y-2.78953904330072E-01 )*Y+ + 1.82835655238235E+00; + WW4 = ((((((((((((( 2.90401781000996E-18*Y-4.63389683098251E-17)* + Y+6.274018198326E-16)*Y-8.936002188168E-15)*Y+ + 1.194719074934E-13)*Y-1.45501321259466E-12 )*Y+ + 1.64090830181013E-11 )*Y-1.71987745310181E-10 )*Y+ + 1.63738403295718E-09 )*Y-1.39237504892842E-08 )*Y+ + 1.06527318142151E-07 )*Y-7.27634957230524E-07 )*Y+ + 4.12159381310339E-06 )*Y-1.74648169719173E-05 )*Y+ + 8.50290130067818E-05; + WW3 = ((((((((((((-4.19569145459480E-17*Y+5.94344180261644E-16)*Y- + 1.148797566469E-14)*Y+1.881303962576E-13)*Y- + 2.413554618391E-12)*Y+3.372127423047E-11)*Y- + 4.933988617784E-10)*Y+6.116545396281E-09)*Y- + 6.69965691739299E-08 )*Y+7.52380085447161E-07 )*Y- + 8.08708393262321E-06 )*Y+6.88603417296672E-05 )*Y- + 4.67067112993427E-04 )*Y+5.42313365864597E-03; + WW2 = ((((((((((-6.22272689880615E-15*Y+1.04126809657554E-13)*Y- + 6.842418230913E-13)*Y+1.576841731919E-11)*Y- + 4.203948834175E-10)*Y+6.287255934781E-09)*Y- + 8.307159819228E-08)*Y+1.356478091922E-06)*Y- + 2.08065576105639E-05 )*Y+2.52396730332340E-04 )*Y- + 2.94484050194539E-03 )*Y+6.01396183129168E-02; + WW1 = (((-1.8784686463512E-01/X+2.2991849164985E-01)/X - + 4.9893752514047E-01)/X-2.1916512131607E-05)*exp(-X) + + sqrt(PIE4/X)-WW4-WW3-WW2; + } else if (X <= 20) { + WW1 = sqrt(PIE4/X); + Y = X-17.5E+00; + RT1 = ((((((((((( 4.36701759531398E-17*Y-1.12860600219889E-16)*Y- + 6.149849164164E-15)*Y+5.820231579541E-14)*Y+ + 4.396602872143E-13)*Y-1.24330365320172E-11 )*Y+ + 6.71083474044549E-11 )*Y+2.43865205376067E-10 )*Y+ + 1.67559587099969E-08 )*Y-9.32738632357572E-07 )*Y+ + 2.39030487004977E-05 )*Y-4.68648206591515E-04 )*Y+ + 8.34977776583956E-03; + RT2 = ((((((((((( 4.98913142288158E-16*Y-2.60732537093612E-16)*Y- + 7.775156445127E-14)*Y+5.766105220086E-13)*Y+ + 6.432696729600E-12)*Y-1.39571683725792E-10 )*Y+ + 5.95451479522191E-10 )*Y+2.42471442836205E-09 )*Y+ + 2.47485710143120E-07 )*Y-1.14710398652091E-05 )*Y+ + 2.71252453754519E-04 )*Y-4.96812745851408E-03 )*Y+ + 8.26020602026780E-02; + RT3 = ((((((((((( 1.91498302509009E-15*Y+1.48840394311115E-14)*Y- + 4.316925145767E-13)*Y+1.186495793471E-12)*Y+ + 4.615806713055E-11)*Y-5.54336148667141E-10 )*Y+ + 3.48789978951367E-10 )*Y-2.79188977451042E-09 )*Y+ + 2.09563208958551E-06 )*Y-6.76512715080324E-05 )*Y+ + 1.32129867629062E-03 )*Y-2.05062147771513E-02 )*Y+ + 2.88068671894324E-01; + RT4 = (((((((((((-5.43697691672942E-15*Y-1.12483395714468E-13)*Y+ + 2.826607936174E-12)*Y-1.266734493280E-11)*Y- + 4.258722866437E-10)*Y+9.45486578503261E-09 )*Y- + 5.86635622821309E-08 )*Y-1.28835028104639E-06 )*Y+ + 4.41413815691885E-05 )*Y-7.61738385590776E-04 )*Y+ + 9.66090902985550E-03 )*Y-1.01410568057649E-01 )*Y+ + 9.54714798156712E-01; + WW4 = ((((((((((((-7.56882223582704E-19*Y+7.53541779268175E-18)*Y- + 1.157318032236E-16)*Y+2.411195002314E-15)*Y- + 3.601794386996E-14)*Y+4.082150659615E-13)*Y- + 4.289542980767E-12)*Y+5.086829642731E-11)*Y- + 6.35435561050807E-10 )*Y+6.82309323251123E-09 )*Y- + 5.63374555753167E-08 )*Y+3.57005361100431E-07 )*Y- + 2.40050045173721E-06 )*Y+4.94171300536397E-05; + WW3 = (((((((((((-5.54451040921657E-17*Y+2.68748367250999E-16)*Y+ + 1.349020069254E-14)*Y-2.507452792892E-13)*Y+ + 1.944339743818E-12)*Y-1.29816917658823E-11 )*Y+ + 3.49977768819641E-10 )*Y-8.67270669346398E-09 )*Y+ + 1.31381116840118E-07 )*Y-1.36790720600822E-06 )*Y+ + 1.19210697673160E-05 )*Y-1.42181943986587E-04 )*Y+ + 4.12615396191829E-03; + WW2 = (((((((((((-1.86506057729700E-16*Y+1.16661114435809E-15)*Y+ + 2.563712856363E-14)*Y-4.498350984631E-13)*Y+ + 1.765194089338E-12)*Y+9.04483676345625E-12 )*Y+ + 4.98930345609785E-10 )*Y-2.11964170928181E-08 )*Y+ + 3.98295476005614E-07 )*Y-5.49390160829409E-06 )*Y+ + 7.74065155353262E-05 )*Y-1.48201933009105E-03 )*Y+ + 4.97836392625268E-02; + WW1 = (( 1.9623264149430E-01/X-4.9695241464490E-01)/X - + 6.0156581186481E-05)*exp(-X)+WW1-WW2-WW3-WW4; + } else if (X <= 35) { + WW1 = sqrt(PIE4/X); + E = exp(-X); + RT1 = ((((((-4.45711399441838E-05*X+1.27267770241379E-03)*X - + 2.36954961381262E-01)*X+1.54330657903756E+01)*X - + 5.22799159267808E+02)*X+1.05951216669313E+04)*X + + (-2.51177235556236E+06/X+8.72975373557709E+05)/X - + 1.29194382386499E+05)*E + R14/(X-R14); + RT2 = (((((-7.85617372254488E-02*X+6.35653573484868E+00)*X - + 3.38296938763990E+02)*X+1.25120495802096E+04)*X - + 3.16847570511637E+05)*X + + ((-1.02427466127427E+09/X + + 3.70104713293016E+08)/X-5.87119005093822E+07)/X + + 5.38614211391604E+06)*E + R24/(X-R24); + RT3 = (((((-2.37900485051067E-01*X+1.84122184400896E+01)*X - + 1.00200731304146E+03)*X+3.75151841595736E+04)*X - + 9.50626663390130E+05)*X + + ((-2.88139014651985E+09/X + + 1.06625915044526E+09)/X-1.72465289687396E+08)/X + + 1.60419390230055E+07)*E + R34/(X-R34); + RT4 = ((((((-6.00691586407385E-04*X-3.64479545338439E-01)*X + + 1.57496131755179E+01)*X-6.54944248734901E+02)*X + + 1.70830039597097E+04)*X-2.90517939780207E+05)*X + + (3.49059698304732E+07/X-1.64944522586065E+07)/X + + 2.96817940164703E+06)*E + R44/(X-R44); + if (X <= 25) + WW4 = ((((((( 2.33766206773151E-07*X- + 3.81542906607063E-05)*X +3.51416601267000E-03)*X- + 1.66538571864728E-01)*X +4.80006136831847E+00)*X- + 8.73165934223603E+01)*X +9.77683627474638E+02)*X + + 1.66000945117640E+04/X -6.14479071209961E+03)*E + W44*WW1; + else + WW4 = (((((( 5.74245945342286E-06*X- + 7.58735928102351E-05)*X +2.35072857922892E-04)*X- + 3.78812134013125E-03)*X +3.09871652785805E-01)*X- + 7.11108633061306E+00)*X +5.55297573149528E+01)*E + W44*WW1; + WW3 = (((((( 2.36392855180768E-04*X-9.16785337967013E-03)*X + + 4.62186525041313E-01)*X-1.96943786006540E+01)*X + + 4.99169195295559E+02)*X-6.21419845845090E+03)*X + + ((+5.21445053212414E+07/X-1.34113464389309E+07)/X + + 1.13673298305631E+06)/X-2.81501182042707E+03)*E + W34*WW1; + WW2 = (((((( 7.29841848989391E-04*X-3.53899555749875E-02)*X + + 2.07797425718513E+00)*X-1.00464709786287E+02)*X + + 3.15206108877819E+03)*X-6.27054715090012E+04)*X + + (+1.54721246264919E+07/X-5.26074391316381E+06)/X + + 7.67135400969617E+05)*E + W24*WW1; + WW1 = (( 1.9623264149430E-01/X-4.9695241464490E-01)/X - + 6.0156581186481E-05)*E + WW1-WW2-WW3-WW4; + } else if (X <= 53) { + WW1 = sqrt(PIE4/X); + E = exp(-X)*pow(X,4); + RT4 = ((-2.19135070169653E-03*X-1.19108256987623E-01)*X - + 7.50238795695573E-01)*E + R44/(X-R44); + RT3 = ((-9.65842534508637E-04*X-4.49822013469279E-02)*X + + 6.08784033347757E-01)*E + R34/(X-R34); + RT2 = ((-3.62569791162153E-04*X-9.09231717268466E-03)*X + + 1.84336760556262E-01)*E + R24/(X-R24); + RT1 = ((-4.07557525914600E-05*X-6.88846864931685E-04)*X + + 1.74725309199384E-02)*E + R14/(X-R14); + WW4 = (( 5.76631982000990E-06*X-7.89187283804890E-05)*X + + 3.28297971853126E-04)*E + W44*WW1; + WW3 = (( 2.08294969857230E-04*X-3.77489954837361E-03)*X + + 2.09857151617436E-02)*E + W34*WW1; + WW2 = (( 6.16374517326469E-04*X-1.26711744680092E-02)*X + + 8.14504890732155E-02)*E + W24*WW1; + WW1 = WW1-WW2-WW3-WW4; + } else { + WW1 = sqrt(PIE4/X); + RT1 = R14/(X-R14); + RT2 = R24/(X-R24); + RT3 = R34/(X-R34); + RT4 = R44/(X-R44); + WW4 = W44*WW1; + WW3 = W34*WW1; + WW2 = W24*WW1; + WW1 = WW1-WW2-WW3-WW4; + } + roots[0] = RT1; + roots[1] = RT2; + roots[2] = RT3; + roots[3] = RT4; + weights[0] = WW1; + weights[1] = WW2; + weights[2] = WW3; + weights[3] = WW4; + return 0; +} + +static int rys_root5(double X, double *roots, double *weights) +{ + double R15,R25,W25,R35,W35,R45,W45,R55,W55; + double RT1, RT2, RT3, RT4, RT5, WW1, WW2, WW3, WW4, WW5; + double Y, E, XXX; + + R15 = 1.17581320211778E-01; + R25 = 1.07456201243690E+00; + W25 = 2.70967405960535E-01; + R35 = 3.08593744371754E+00; + W35 = 3.82231610015404E-02; + R45 = 6.41472973366203E+00; + W45 = 1.51614186862443E-03; + R55 = 1.18071894899717E+01; + W55 = 8.62130526143657E-06; + + if (X < 3.e-7){ + RT1 = 2.26659266316985E-02 -2.15865967920897E-03 *X; + RT2 = 2.31271692140903E-01 -2.20258754389745E-02 *X; + RT3 = 8.57346024118836E-01 -8.16520023025515E-02 *X; + RT4 = 2.97353038120346E+00 -2.83193369647137E-01 *X; + RT5 = 1.84151859759051E+01 -1.75382723579439E+00 *X; + WW1 = 2.95524224714752E-01 -1.96867576909777E-02 *X; + WW2 = 2.69266719309995E-01 -5.61737590184721E-02 *X; + WW3 = 2.19086362515981E-01 -9.71152726793658E-02 *X; + WW4 = 1.49451349150580E-01 -1.02979262193565E-01 *X; + WW5 = 6.66713443086877E-02 -5.73782817488315E-02 *X; + } else if (X < 1.0){ + RT1 = ((((((-4.46679165328413E-11*X+1.21879111988031E-09)*X- + 2.62975022612104E-08 )*X+5.15106194905897E-07 )*X- + 9.27933625824749E-06 )*X+1.51794097682482E-04 )*X- + 2.15865967920301E-03 )*X+2.26659266316985E-02; + RT2 = (((((( 1.93117331714174E-10*X-4.57267589660699E-09)*X+ + 2.48339908218932E-08 )*X+1.50716729438474E-06 )*X- + 6.07268757707381E-05 )*X+1.37506939145643E-03 )*X- + 2.20258754419939E-02 )*X+2.31271692140905E-01; + RT3 = ((((( 4.84989776180094E-09*X+1.31538893944284E-07)*X- + 2.766753852879E-06)*X-7.651163510626E-05)*X+ + 4.033058545972E-03)*X-8.16520022916145E-02 )*X+ + 8.57346024118779E-01; + RT4 = ((((-2.48581772214623E-07*X-4.34482635782585E-06)*X- + 7.46018257987630E-07 )*X+1.01210776517279E-02 )*X- + 2.83193369640005E-01 )*X+2.97353038120345E+00; + RT5 = (((((-8.92432153868554E-09*X+1.77288899268988E-08)*X+ + 3.040754680666E-06)*X+1.058229325071E-04)*X+ + 4.596379534985E-02)*X-1.75382723579114E+00 )*X+ + 1.84151859759049E+01; + WW1 = ((((((-2.03822632771791E-09*X+3.89110229133810E-08)*X- + 5.84914787904823E-07 )*X+8.30316168666696E-06 )*X- + 1.13218402310546E-04 )*X+1.49128888586790E-03 )*X- + 1.96867576904816E-02 )*X+2.95524224714749E-01; + WW2 = ((((((( 8.62848118397570E-09*X-1.38975551148989E-07)*X+ + 1.602894068228E-06)*X-1.646364300836E-05)*X+ + 1.538445806778E-04)*X-1.28848868034502E-03 )*X+ + 9.38866933338584E-03 )*X-5.61737590178812E-02 )*X+ + 2.69266719309991E-01; + WW3 = ((((((((-9.41953204205665E-09*X+1.47452251067755E-07)*X- + 1.57456991199322E-06 )*X+1.45098401798393E-05 )*X- + 1.18858834181513E-04 )*X+8.53697675984210E-04 )*X- + 5.22877807397165E-03 )*X+2.60854524809786E-02 )*X- + 9.71152726809059E-02 )*X+2.19086362515979E-01; + WW4 = ((((((((-3.84961617022042E-08*X+5.66595396544470E-07)*X- + 5.52351805403748E-06 )*X+4.53160377546073E-05 )*X- + 3.22542784865557E-04 )*X+1.95682017370967E-03 )*X- + 9.77232537679229E-03 )*X+3.79455945268632E-02 )*X- + 1.02979262192227E-01 )*X+1.49451349150573E-01; + WW5 = ((((((((( 4.09594812521430E-09*X-6.47097874264417E-08)*X+ + 6.743541482689E-07)*X-5.917993920224E-06)*X+ + 4.531969237381E-05)*X-2.99102856679638E-04 )*X+ + 1.65695765202643E-03 )*X-7.40671222520653E-03 )*X+ + 2.50889946832192E-02 )*X-5.73782817487958E-02 )*X+ + 6.66713443086877E-02; + } else if (X < 5.0) { + Y = X-3.0E+00; + RT1 = ((((((((-2.58163897135138E-14*Y+8.14127461488273E-13)*Y- + 2.11414838976129E-11 )*Y+5.09822003260014E-10 )*Y- + 1.16002134438663E-08 )*Y+2.46810694414540E-07 )*Y- + 4.92556826124502E-06 )*Y+9.02580687971053E-05 )*Y- + 1.45190025120726E-03 )*Y+1.73416786387475E-02; + RT2 = ((((((((( 1.04525287289788E-14*Y+5.44611782010773E-14)*Y- + 4.831059411392E-12)*Y+1.136643908832E-10)*Y- + 1.104373076913E-09)*Y-2.35346740649916E-08 )*Y+ + 1.43772622028764E-06 )*Y-4.23405023015273E-05 )*Y+ + 9.12034574793379E-04 )*Y-1.52479441718739E-02 )*Y+ + 1.76055265928744E-01; + RT3 = (((((((((-6.89693150857911E-14*Y+5.92064260918861E-13)*Y+ + 1.847170956043E-11)*Y-3.390752744265E-10)*Y- + 2.995532064116E-09)*Y+1.57456141058535E-07 )*Y- + 3.95859409711346E-07 )*Y-9.58924580919747E-05 )*Y+ + 3.23551502557785E-03 )*Y-5.97587007636479E-02 )*Y+ + 6.46432853383057E-01; + RT4 = ((((((((-3.61293809667763E-12*Y-2.70803518291085E-11)*Y+ + 8.83758848468769E-10 )*Y+1.59166632851267E-08 )*Y- + 1.32581997983422E-07 )*Y-7.60223407443995E-06 )*Y- + 7.41019244900952E-05 )*Y+9.81432631743423E-03 )*Y- + 2.23055570487771E-01 )*Y+2.21460798080643E+00; + RT5 = ((((((((( 7.12332088345321E-13*Y+3.16578501501894E-12)*Y- + 8.776668218053E-11)*Y-2.342817613343E-09)*Y- + 3.496962018025E-08)*Y-3.03172870136802E-07 )*Y+ + 1.50511293969805E-06 )*Y+1.37704919387696E-04 )*Y+ + 4.70723869619745E-02 )*Y-1.47486623003693E+00 )*Y+ + 1.35704792175847E+01; + WW1 = ((((((((( 1.04348658616398E-13*Y-1.94147461891055E-12)*Y+ + 3.485512360993E-11)*Y-6.277497362235E-10)*Y+ + 1.100758247388E-08)*Y-1.88329804969573E-07 )*Y+ + 3.12338120839468E-06 )*Y-5.04404167403568E-05 )*Y+ + 8.00338056610995E-04 )*Y-1.30892406559521E-02 )*Y+ + 2.47383140241103E-01; + WW2 = ((((((((((( 3.23496149760478E-14*Y-5.24314473469311E-13)*Y+ + 7.743219385056E-12)*Y-1.146022750992E-10)*Y+ + 1.615238462197E-09)*Y-2.15479017572233E-08 )*Y+ + 2.70933462557631E-07 )*Y-3.18750295288531E-06 )*Y+ + 3.47425221210099E-05 )*Y-3.45558237388223E-04 )*Y+ + 3.05779768191621E-03 )*Y-2.29118251223003E-02 )*Y+ + 1.59834227924213E-01; + WW3 = ((((((((((((-3.42790561802876E-14*Y+5.26475736681542E-13)*Y- + 7.184330797139E-12)*Y+9.763932908544E-11)*Y- + 1.244014559219E-09)*Y+1.472744068942E-08)*Y- + 1.611749975234E-07)*Y+1.616487851917E-06)*Y- + 1.46852359124154E-05 )*Y+1.18900349101069E-04 )*Y- + 8.37562373221756E-04 )*Y+4.93752683045845E-03 )*Y- + 2.25514728915673E-02 )*Y+6.95211812453929E-02; + WW4 = ((((((((((((( 1.04072340345039E-14*Y-1.60808044529211E-13)* + Y+2.183534866798E-12)*Y-2.939403008391E-11)*Y+ + 3.679254029085E-10)*Y-4.23775673047899E-09 )*Y+ + 4.46559231067006E-08 )*Y-4.26488836563267E-07 )*Y+ + 3.64721335274973E-06 )*Y-2.74868382777722E-05 )*Y+ + 1.78586118867488E-04 )*Y-9.68428981886534E-04 )*Y+ + 4.16002324339929E-03 )*Y-1.28290192663141E-02 )*Y+ + 2.22353727685016E-02; + WW5 = ((((((((((((((-8.16770412525963E-16*Y+1.31376515047977E-14)* + Y-1.856950818865E-13)*Y+2.596836515749E-12)*Y- + 3.372639523006E-11)*Y+4.025371849467E-10)*Y- + 4.389453269417E-09)*Y+4.332753856271E-08)*Y- + 3.82673275931962E-07 )*Y+2.98006900751543E-06 )*Y- + 2.00718990300052E-05 )*Y+1.13876001386361E-04 )*Y- + 5.23627942443563E-04 )*Y+1.83524565118203E-03 )*Y- + 4.37785737450783E-03 )*Y+5.36963805223095E-03; + } else if (X < 10.0) { + Y = X-7.5E+00; + RT1 = ((((((((-1.13825201010775E-14*Y+1.89737681670375E-13)*Y- + 4.81561201185876E-12 )*Y+1.56666512163407E-10 )*Y- + 3.73782213255083E-09 )*Y+9.15858355075147E-08 )*Y- + 2.13775073585629E-06 )*Y+4.56547356365536E-05 )*Y- + 8.68003909323740E-04 )*Y+1.22703754069176E-02; + RT2 = (((((((((-3.67160504428358E-15*Y+1.27876280158297E-14)*Y- + 1.296476623788E-12)*Y+1.477175434354E-11)*Y+ + 5.464102147892E-10)*Y-2.42538340602723E-08 )*Y+ + 8.20460740637617E-07 )*Y-2.20379304598661E-05 )*Y+ + 4.90295372978785E-04 )*Y-9.14294111576119E-03 )*Y+ + 1.22590403403690E-01; + RT3 = ((((((((( 1.39017367502123E-14*Y-6.96391385426890E-13)*Y+ + 1.176946020731E-12)*Y+1.725627235645E-10)*Y- + 3.686383856300E-09)*Y+2.87495324207095E-08 )*Y+ + 1.71307311000282E-06 )*Y-7.94273603184629E-05 )*Y+ + 2.00938064965897E-03 )*Y-3.63329491677178E-02 )*Y+ + 4.34393683888443E-01; + RT4 = ((((((((((-1.27815158195209E-14*Y+1.99910415869821E-14)*Y+ + 3.753542914426E-12)*Y-2.708018219579E-11)*Y- + 1.190574776587E-09)*Y+1.106696436509E-08)*Y+ + 3.954955671326E-07)*Y-4.398596059588E-06)*Y- + 2.01087998907735E-04 )*Y+7.89092425542937E-03 )*Y- + 1.42056749162695E-01 )*Y+1.39964149420683E+00; + RT5 = ((((((((((-1.19442341030461E-13*Y-2.34074833275956E-12)*Y+ + 6.861649627426E-12)*Y+6.082671496226E-10)*Y+ + 5.381160105420E-09)*Y-6.253297138700E-08)*Y- + 2.135966835050E-06)*Y-2.373394341886E-05)*Y+ + 2.88711171412814E-06 )*Y+4.85221195290753E-02 )*Y- + 1.04346091985269E+00 )*Y+7.89901551676692E+00; + WW1 = ((((((((( 7.95526040108997E-15*Y-2.48593096128045E-13)*Y+ + 4.761246208720E-12)*Y-9.535763686605E-11)*Y+ + 2.225273630974E-09)*Y-4.49796778054865E-08 )*Y+ + 9.17812870287386E-07 )*Y-1.86764236490502E-05 )*Y+ + 3.76807779068053E-04 )*Y-8.10456360143408E-03 )*Y+ + 2.01097936411496E-01; + WW2 = ((((((((((( 1.25678686624734E-15*Y-2.34266248891173E-14)*Y+ + 3.973252415832E-13)*Y-6.830539401049E-12)*Y+ + 1.140771033372E-10)*Y-1.82546185762009E-09 )*Y+ + 2.77209637550134E-08 )*Y-4.01726946190383E-07 )*Y+ + 5.48227244014763E-06 )*Y-6.95676245982121E-05 )*Y+ + 8.05193921815776E-04 )*Y-8.15528438784469E-03 )*Y+ + 9.71769901268114E-02; + WW3 = ((((((((((((-8.20929494859896E-16*Y+1.37356038393016E-14)*Y- + 2.022863065220E-13)*Y+3.058055403795E-12)*Y- + 4.387890955243E-11)*Y+5.923946274445E-10)*Y- + 7.503659964159E-09)*Y+8.851599803902E-08)*Y- + 9.65561998415038E-07 )*Y+9.60884622778092E-06 )*Y- + 8.56551787594404E-05 )*Y+6.66057194311179E-04 )*Y- + 4.17753183902198E-03 )*Y+2.25443826852447E-02; + WW4 = ((((((((((((((-1.08764612488790E-17*Y+1.85299909689937E-16)* + Y-2.730195628655E-15)*Y+4.127368817265E-14)*Y- + 5.881379088074E-13)*Y+7.805245193391E-12)*Y- + 9.632707991704E-11)*Y+1.099047050624E-09)*Y- + 1.15042731790748E-08 )*Y+1.09415155268932E-07 )*Y- + 9.33687124875935E-07 )*Y+7.02338477986218E-06 )*Y- + 4.53759748787756E-05 )*Y+2.41722511389146E-04 )*Y- + 9.75935943447037E-04 )*Y+2.57520532789644E-03; + WW5 = ((((((((((((((( 7.28996979748849E-19*Y-1.26518146195173E-17) + *Y+1.886145834486E-16)*Y-2.876728287383E-15)*Y+ + 4.114588668138E-14)*Y-5.44436631413933E-13 )*Y+ + 6.64976446790959E-12 )*Y-7.44560069974940E-11 )*Y+ + 7.57553198166848E-10 )*Y-6.92956101109829E-09 )*Y+ + 5.62222859033624E-08 )*Y-3.97500114084351E-07 )*Y+ + 2.39039126138140E-06 )*Y-1.18023950002105E-05 )*Y+ + 4.52254031046244E-05 )*Y-1.21113782150370E-04 )*Y+ + 1.75013126731224E-04; + } else if (X < 15.0) { + Y = X-12.5E+00; + RT1 = ((((((((((-4.16387977337393E-17*Y+7.20872997373860E-16)*Y+ + 1.395993802064E-14)*Y+3.660484641252E-14)*Y- + 4.154857548139E-12)*Y+2.301379846544E-11)*Y- + 1.033307012866E-09)*Y+3.997777641049E-08)*Y- + 9.35118186333939E-07 )*Y+2.38589932752937E-05 )*Y- + 5.35185183652937E-04 )*Y+8.85218988709735E-03; + RT2 = ((((((((((-4.56279214732217E-16*Y+6.24941647247927E-15)*Y+ + 1.737896339191E-13)*Y+8.964205979517E-14)*Y- + 3.538906780633E-11)*Y+9.561341254948E-11)*Y- + 9.772831891310E-09)*Y+4.240340194620E-07)*Y- + 1.02384302866534E-05 )*Y+2.57987709704822E-04 )*Y- + 5.54735977651677E-03 )*Y+8.68245143991948E-02; + RT3 = ((((((((((-2.52879337929239E-15*Y+2.13925810087833E-14)*Y+ + 7.884307667104E-13)*Y-9.023398159510E-13)*Y- + 5.814101544957E-11)*Y-1.333480437968E-09)*Y- + 2.217064940373E-08)*Y+1.643290788086E-06)*Y- + 4.39602147345028E-05 )*Y+1.08648982748911E-03 )*Y- + 2.13014521653498E-02 )*Y+2.94150684465425E-01; + RT4 = ((((((((((-6.42391438038888E-15*Y+5.37848223438815E-15)*Y+ + 8.960828117859E-13)*Y+5.214153461337E-11)*Y- + 1.106601744067E-10)*Y-2.007890743962E-08)*Y+ + 1.543764346501E-07)*Y+4.520749076914E-06)*Y- + 1.88893338587047E-04 )*Y+4.73264487389288E-03 )*Y- + 7.91197893350253E-02 )*Y+8.60057928514554E-01; + RT5 = (((((((((((-2.24366166957225E-14*Y+4.87224967526081E-14)*Y+ + 5.587369053655E-12)*Y-3.045253104617E-12)*Y- + 1.223983883080E-09)*Y-2.05603889396319E-09 )*Y+ + 2.58604071603561E-07 )*Y+1.34240904266268E-06 )*Y- + 5.72877569731162E-05 )*Y-9.56275105032191E-04 )*Y+ + 4.23367010370921E-02 )*Y-5.76800927133412E-01 )*Y+ + 3.87328263873381E+00; + WW1 = ((((((((( 8.98007931950169E-15*Y+7.25673623859497E-14)*Y+ + 5.851494250405E-14)*Y-4.234204823846E-11)*Y+ + 3.911507312679E-10)*Y-9.65094802088511E-09 )*Y+ + 3.42197444235714E-07 )*Y-7.51821178144509E-06 )*Y+ + 1.94218051498662E-04 )*Y-5.38533819142287E-03 )*Y+ + 1.68122596736809E-01; + WW2 = ((((((((((-1.05490525395105E-15*Y+1.96855386549388E-14)*Y- + 5.500330153548E-13)*Y+1.003849567976E-11)*Y- + 1.720997242621E-10)*Y+3.533277061402E-09)*Y- + 6.389171736029E-08)*Y+1.046236652393E-06)*Y- + 1.73148206795827E-05 )*Y+2.57820531617185E-04 )*Y- + 3.46188265338350E-03 )*Y+7.03302497508176E-02; + WW3 = ((((((((((( 3.60020423754545E-16*Y-6.24245825017148E-15)*Y+ + 9.945311467434E-14)*Y-1.749051512721E-12)*Y+ + 2.768503957853E-11)*Y-4.08688551136506E-10 )*Y+ + 6.04189063303610E-09 )*Y-8.23540111024147E-08 )*Y+ + 1.01503783870262E-06 )*Y-1.20490761741576E-05 )*Y+ + 1.26928442448148E-04 )*Y-1.05539461930597E-03 )*Y+ + 1.15543698537013E-02; + WW4 = ((((((((((((( 2.51163533058925E-18*Y-4.31723745510697E-17)* + Y+6.557620865832E-16)*Y-1.016528519495E-14)*Y+ + 1.491302084832E-13)*Y-2.06638666222265E-12 )*Y+ + 2.67958697789258E-11 )*Y-3.23322654638336E-10 )*Y+ + 3.63722952167779E-09 )*Y-3.75484943783021E-08 )*Y+ + 3.49164261987184E-07 )*Y-2.92658670674908E-06 )*Y+ + 2.12937256719543E-05 )*Y-1.19434130620929E-04 )*Y+ + 6.45524336158384E-04; + WW5 = ((((((((((((((-1.29043630202811E-19*Y+2.16234952241296E-18)* + Y-3.107631557965E-17)*Y+4.570804313173E-16)*Y- + 6.301348858104E-15)*Y+8.031304476153E-14)*Y- + 9.446196472547E-13)*Y+1.018245804339E-11)*Y- + 9.96995451348129E-11 )*Y+8.77489010276305E-10 )*Y- + 6.84655877575364E-09 )*Y+4.64460857084983E-08 )*Y- + 2.66924538268397E-07 )*Y+1.24621276265907E-06 )*Y- + 4.30868944351523E-06 )*Y+9.94307982432868E-06; + } else if (X < 20.0){ + Y = X-17.5E+00; + RT1 = (((((((((( 1.91875764545740E-16*Y+7.8357401095707E-16)*Y- + 3.260875931644E-14)*Y-1.186752035569E-13)*Y+ + 4.275180095653E-12)*Y+3.357056136731E-11)*Y- + 1.123776903884E-09)*Y+1.231203269887E-08)*Y- + 3.99851421361031E-07 )*Y+1.45418822817771E-05 )*Y- + 3.49912254976317E-04 )*Y+6.67768703938812E-03; + RT2 = (((((((((( 2.02778478673555E-15*Y+1.01640716785099E-14)*Y- + 3.385363492036E-13)*Y-1.615655871159E-12)*Y+ + 4.527419140333E-11)*Y+3.853670706486E-10)*Y- + 1.184607130107E-08)*Y+1.347873288827E-07)*Y- + 4.47788241748377E-06 )*Y+1.54942754358273E-04 )*Y- + 3.55524254280266E-03 )*Y+6.44912219301603E-02; + RT3 = (((((((((( 7.79850771456444E-15*Y+6.00464406395001E-14)*Y- + 1.249779730869E-12)*Y-1.020720636353E-11)*Y+ + 1.814709816693E-10)*Y+1.766397336977E-09)*Y- + 4.603559449010E-08)*Y+5.863956443581E-07)*Y- + 2.03797212506691E-05 )*Y+6.31405161185185E-04 )*Y- + 1.30102750145071E-02 )*Y+2.10244289044705E-01; + RT4 = (((((((((((-2.92397030777912E-15*Y+1.94152129078465E-14)*Y+ + 4.859447665850E-13)*Y-3.217227223463E-12)*Y- + 7.484522135512E-11)*Y+7.19101516047753E-10 )*Y+ + 6.88409355245582E-09 )*Y-1.44374545515769E-07 )*Y+ + 2.74941013315834E-06 )*Y-1.02790452049013E-04 )*Y+ + 2.59924221372643E-03 )*Y-4.35712368303551E-02 )*Y+ + 5.62170709585029E-01; + RT5 = ((((((((((( 1.17976126840060E-14*Y+1.24156229350669E-13)*Y- + 3.892741622280E-12)*Y-7.755793199043E-12)*Y+ + 9.492190032313E-10)*Y-4.98680128123353E-09 )*Y- + 1.81502268782664E-07 )*Y+2.69463269394888E-06 )*Y+ + 2.50032154421640E-05 )*Y-1.33684303917681E-03 )*Y+ + 2.29121951862538E-02 )*Y-2.45653725061323E-01 )*Y+ + 1.89999883453047E+00; + WW1 = (((((((((( 1.74841995087592E-15*Y-6.95671892641256E-16)*Y- + 3.000659497257E-13)*Y+2.021279817961E-13)*Y+ + 3.853596935400E-11)*Y+1.461418533652E-10)*Y- + 1.014517563435E-08)*Y+1.132736008979E-07)*Y- + 2.86605475073259E-06 )*Y+1.21958354908768E-04 )*Y- + 3.86293751153466E-03 )*Y+1.45298342081522E-01; + WW2 = ((((((((((-1.11199320525573E-15*Y+1.85007587796671E-15)*Y+ + 1.220613939709E-13)*Y+1.275068098526E-12)*Y- + 5.341838883262E-11)*Y+6.161037256669E-10)*Y- + 1.009147879750E-08)*Y+2.907862965346E-07)*Y- + 6.12300038720919E-06 )*Y+1.00104454489518E-04 )*Y- + 1.80677298502757E-03 )*Y+5.78009914536630E-02; + WW3 = ((((((((((-9.49816486853687E-16*Y+6.67922080354234E-15)*Y+ + 2.606163540537E-15)*Y+1.983799950150E-12)*Y- + 5.400548574357E-11)*Y+6.638043374114E-10)*Y- + 8.799518866802E-09)*Y+1.791418482685E-07)*Y- + 2.96075397351101E-06 )*Y+3.38028206156144E-05 )*Y- + 3.58426847857878E-04 )*Y+8.39213709428516E-03; + WW4 = ((((((((((( 1.33829971060180E-17*Y-3.44841877844140E-16)*Y+ + 4.745009557656E-15)*Y-6.033814209875E-14)*Y+ + 1.049256040808E-12)*Y-1.70859789556117E-11 )*Y+ + 2.15219425727959E-10 )*Y-2.52746574206884E-09 )*Y+ + 3.27761714422960E-08 )*Y-3.90387662925193E-07 )*Y+ + 3.46340204593870E-06 )*Y-2.43236345136782E-05 )*Y+ + 3.54846978585226E-04; + WW5 = ((((((((((((( 2.69412277020887E-20*Y-4.24837886165685E-19)* + Y+6.030500065438E-18)*Y-9.069722758289E-17)*Y+ + 1.246599177672E-15)*Y-1.56872999797549E-14 )*Y+ + 1.87305099552692E-13 )*Y-2.09498886675861E-12 )*Y+ + 2.11630022068394E-11 )*Y-1.92566242323525E-10 )*Y+ + 1.62012436344069E-09 )*Y-1.23621614171556E-08 )*Y+ + 7.72165684563049E-08 )*Y-3.59858901591047E-07 )*Y+ + 2.43682618601000E-06; + } else if (X < 25.0) { + Y = X-22.5E+00; + RT1 = (((((((((-1.13927848238726E-15*Y+7.39404133595713E-15)*Y+ + 1.445982921243E-13)*Y-2.676703245252E-12)*Y+ + 5.823521627177E-12)*Y+2.17264723874381E-10 )*Y+ + 3.56242145897468E-09 )*Y-3.03763737404491E-07 )*Y+ + 9.46859114120901E-06 )*Y-2.30896753853196E-04 )*Y+ + 5.24663913001114E-03; + RT2 = (((((((((( 2.89872355524581E-16*Y-1.22296292045864E-14)*Y+ + 6.184065097200E-14)*Y+1.649846591230E-12)*Y- + 2.729713905266E-11)*Y+3.709913790650E-11)*Y+ + 2.216486288382E-09)*Y+4.616160236414E-08)*Y- + 3.32380270861364E-06 )*Y+9.84635072633776E-05 )*Y- + 2.30092118015697E-03 )*Y+5.00845183695073E-02; + RT3 = (((((((((( 1.97068646590923E-15*Y-4.89419270626800E-14)*Y+ + 1.136466605916E-13)*Y+7.546203883874E-12)*Y- + 9.635646767455E-11)*Y-8.295965491209E-11)*Y+ + 7.534109114453E-09)*Y+2.699970652707E-07)*Y- + 1.42982334217081E-05 )*Y+3.78290946669264E-04 )*Y- + 8.03133015084373E-03 )*Y+1.58689469640791E-01; + RT4 = (((((((((( 1.33642069941389E-14*Y-1.55850612605745E-13)*Y- + 7.522712577474E-13)*Y+3.209520801187E-11)*Y- + 2.075594313618E-10)*Y-2.070575894402E-09)*Y+ + 7.323046997451E-09)*Y+1.851491550417E-06)*Y- + 6.37524802411383E-05 )*Y+1.36795464918785E-03 )*Y- + 2.42051126993146E-02 )*Y+3.97847167557815E-01; + RT5 = ((((((((((-6.07053986130526E-14*Y+1.04447493138843E-12)*Y- + 4.286617818951E-13)*Y-2.632066100073E-10)*Y+ + 4.804518986559E-09)*Y-1.835675889421E-08)*Y- + 1.068175391334E-06)*Y+3.292234974141E-05)*Y- + 5.94805357558251E-04 )*Y+8.29382168612791E-03 )*Y- + 9.93122509049447E-02 )*Y+1.09857804755042E+00; + WW1 = (((((((((-9.10338640266542E-15*Y+1.00438927627833E-13)*Y+ + 7.817349237071E-13)*Y-2.547619474232E-11)*Y+ + 1.479321506529E-10)*Y+1.52314028857627E-09 )*Y+ + 9.20072040917242E-09 )*Y-2.19427111221848E-06 )*Y+ + 8.65797782880311E-05 )*Y-2.82718629312875E-03 )*Y+ + 1.28718310443295E-01; + WW2 = ((((((((( 5.52380927618760E-15*Y-6.43424400204124E-14)*Y- + 2.358734508092E-13)*Y+8.261326648131E-12)*Y+ + 9.229645304956E-11)*Y-5.68108973828949E-09 )*Y+ + 1.22477891136278E-07 )*Y-2.11919643127927E-06 )*Y+ + 4.23605032368922E-05 )*Y-1.14423444576221E-03 )*Y+ + 5.06607252890186E-02; + WW3 = ((((((((( 3.99457454087556E-15*Y-5.11826702824182E-14)*Y- + 4.157593182747E-14)*Y+4.214670817758E-12)*Y+ + 6.705582751532E-11)*Y-3.36086411698418E-09 )*Y+ + 6.07453633298986E-08 )*Y-7.40736211041247E-07 )*Y+ + 8.84176371665149E-06 )*Y-1.72559275066834E-04 )*Y+ + 7.16639814253567E-03; + WW4 = (((((((((((-2.14649508112234E-18*Y-2.45525846412281E-18)*Y+ + 6.126212599772E-16)*Y-8.526651626939E-15)*Y+ + 4.826636065733E-14)*Y-3.39554163649740E-13 )*Y+ + 1.67070784862985E-11 )*Y-4.42671979311163E-10 )*Y+ + 6.77368055908400E-09 )*Y-7.03520999708859E-08 )*Y+ + 6.04993294708874E-07 )*Y-7.80555094280483E-06 )*Y+ + 2.85954806605017E-04; + WW5 = ((((((((((((-5.63938733073804E-21*Y+6.92182516324628E-20)*Y- + 1.586937691507E-18)*Y+3.357639744582E-17)*Y- + 4.810285046442E-16)*Y+5.386312669975E-15)*Y- + 6.117895297439E-14)*Y+8.441808227634E-13)*Y- + 1.18527596836592E-11 )*Y+1.36296870441445E-10 )*Y- + 1.17842611094141E-09 )*Y+7.80430641995926E-09 )*Y- + 5.97767417400540E-08 )*Y+1.65186146094969E-06; + } else if (X < 40) { + WW1 = sqrt(PIE4/X); + E = exp(-X); + RT1 = ((((((((-1.73363958895356E-06*X+1.19921331441483E-04)*X - + 1.59437614121125E-02)*X+1.13467897349442E+00)*X - + 4.47216460864586E+01)*X+1.06251216612604E+03)*X - + 1.52073917378512E+04)*X+1.20662887111273E+05)*X - + 4.07186366852475E+05)*E + R15/(X-R15); + RT2 = ((((((((-1.60102542621710E-05*X+1.10331262112395E-03)*X - + 1.50043662589017E-01)*X+1.05563640866077E+01)*X - + 4.10468817024806E+02)*X+9.62604416506819E+03)*X - + 1.35888069838270E+05)*X+1.06107577038340E+06)*X - + 3.51190792816119E+06)*E + R25/(X-R25); + RT3 = ((((((((-4.48880032128422E-05*X+2.69025112122177E-03)*X - + 4.01048115525954E-01)*X+2.78360021977405E+01)*X - + 1.04891729356965E+03)*X+2.36985942687423E+04)*X - + 3.19504627257548E+05)*X+2.34879693563358E+06)*X - + 7.16341568174085E+06)*E + R35/(X-R35); + RT4 = ((((((((-6.38526371092582E-05*X-2.29263585792626E-03)*X - + 7.65735935499627E-02)*X+9.12692349152792E+00)*X - + 2.32077034386717E+02)*X+2.81839578728845E+02)*X + + 9.59529683876419E+04)*X-1.77638956809518E+06)*X + + 1.02489759645410E+07)*E + R45/(X-R45); + RT5 = ((((((((-3.59049364231569E-05*X-2.25963977930044E-02)*X + + 1.12594870794668E+00)*X-4.56752462103909E+01)*X + + 1.05804526830637E+03)*X-1.16003199605875E+04)*X - + 4.07297627297272E+04)*X+2.22215528319857E+06)*X - + 1.61196455032613E+07)*E + R55/(X-R55); + WW5 = (((((((((-4.61100906133970E-10*X+1.43069932644286E-07)*X - + 1.63960915431080E-05)*X+1.15791154612838E-03)*X - + 5.30573476742071E-02)*X+1.61156533367153E+00)*X - + 3.23248143316007E+01)*X+4.12007318109157E+02)*X - + 3.02260070158372E+03)*X+9.71575094154768E+03)*E + W55*WW1; + WW4 = (((((((((-2.40799435809950E-08*X+8.12621667601546E-06)*X - + 9.04491430884113E-04)*X+6.37686375770059E-02)*X - + 2.96135703135647E+00)*X+9.15142356996330E+01)*X - + 1.86971865249111E+03)*X+2.42945528916947E+04)*X - + 1.81852473229081E+05)*X+5.96854758661427E+05)*E + W45*WW1; + WW3 = (((((((( 1.83574464457207E-05*X-1.54837969489927E-03)*X + + 1.18520453711586E-01)*X-6.69649981309161E+00)*X + + 2.44789386487321E+02)*X-5.68832664556359E+03)*X + + 8.14507604229357E+04)*X-6.55181056671474E+05)*X + + 2.26410896607237E+06)*E + W35*WW1; + WW2 = (((((((( 2.77778345870650E-05*X-2.22835017655890E-03)*X + + 1.61077633475573E-01)*X-8.96743743396132E+00)*X + + 3.28062687293374E+02)*X-7.65722701219557E+03)*X + + 1.10255055017664E+05)*X-8.92528122219324E+05)*X + + 3.10638627744347E+06)*E + W25*WW1; + WW1 = WW1-0.01962E+00*E-WW2-WW3-WW4-WW5; + } else if (X < 59.0) { + WW1 = sqrt(PIE4/X); + XXX = X * X * X; + E = XXX*exp(-X); + RT1 = (((-2.43758528330205E-02*X+2.07301567989771E+00)*X - + 6.45964225381113E+01)*X+7.14160088655470E+02)*E + R15/(X-R15); + RT2 = (((-2.28861955413636E-01*X+1.93190784733691E+01)*X - + 5.99774730340912E+02)*X+6.61844165304871E+03)*E + R25/(X-R25); + RT3 = (((-6.95053039285586E-01*X+5.76874090316016E+01)*X - + 1.77704143225520E+03)*X+1.95366082947811E+04)*E + R35/(X-R35); + RT4 = (((-1.58072809087018E+00*X+1.27050801091948E+02)*X - + 3.86687350914280E+03)*X+4.23024828121420E+04)*E + R45/(X-R45); + RT5 = (((-3.33963830405396E+00*X+2.51830424600204E+02)*X - + 7.57728527654961E+03)*X+8.21966816595690E+04)*E + R55/(X-R55); + E = XXX*E; + WW5 = (( 1.35482430510942E-08*X-3.27722199212781E-07)*X + + 2.41522703684296E-06)*E + W55*WW1; + WW4 = (( 1.23464092261605E-06*X-3.55224564275590E-05)*X + + 3.03274662192286E-04)*E + W45*WW1; + WW3 = (( 1.34547929260279E-05*X-4.19389884772726E-04)*X + + 3.87706687610809E-03)*E + W35*WW1; + WW2 = (( 2.09539509123135E-05*X-6.87646614786982E-04)*X + + 6.68743788585688E-03)*E + W25*WW1; + WW1 = WW1-WW2-WW3-WW4-WW5; + } else { + WW1 = sqrt(PIE4/X); + RT1 = R15/(X-R15); + RT2 = R25/(X-R25); + RT3 = R35/(X-R35); + RT4 = R45/(X-R45); + RT5 = R55/(X-R55); + WW2 = W25*WW1; + WW3 = W35*WW1; + WW4 = W45*WW1; + WW5 = W55*WW1; + WW1 = WW1-WW2-WW3-WW4-WW5; + } + roots[0] = RT1; + roots[1] = RT2; + roots[2] = RT3; + roots[3] = RT4; + roots[4] = RT5; + weights[0] = WW1; + weights[1] = WW2; + weights[2] = WW3; + weights[3] = WW4; + weights[4] = WW5; + return 0; +} + +#define POLYNOMIAL_VALUE1(p, a, order, x) \ +p = a[order]; \ +for (i = 1; i <= order; i++) { \ + p = p * x + a[order-i]; \ +} + +#define SET_ZERO(a, n, start) \ + for (k = start; k < n; ++k) { \ + for (i = 0; i < n; ++i) { \ + a[i + k * n] = 0; \ + } \ + } \ + +static int R_dsmit(double *cs, double *fmt_ints, int n) +{ + int i, j, k; + double fac, dot, tmp; + double v[MXRYSROOTS]; + + fac = -fmt_ints[1] / fmt_ints[0]; + tmp = fmt_ints[2] + fac * fmt_ints[1]; + if (tmp <= 0) { + fprintf(stderr, "libcint::rys_roots negative value in sqrt for roots %d (j=1)\n", n-1); + SET_ZERO(cs, n, 1); + return 1; + } + tmp = 1 / sqrt(tmp); + cs[0+0*n] = 1 / sqrt(fmt_ints[0]); + cs[0+1*n] = fac * tmp; + cs[1+1*n] = tmp; + + for (j = 2; j < n; ++j) { + for (k = 0; k < j; ++k) { + v[k] = 0; + } + fac = fmt_ints[j + j]; + for (k = 0; k < j; ++k) { + dot = 0; + for (i = 0; i <= k; ++i) { + dot += cs[i + k * n] * fmt_ints[i+j]; + } + for (i = 0; i <= k; ++i) { + v[i] -= dot * cs[i + k * n]; + } + fac -= dot * dot; + } + + if (fac <= 0) { + // set rest coefficients to 0 + SET_ZERO(cs, n, j); + if (fac == 0) { + return 0; + } + fprintf(stderr, "libcint::rys_roots negative value in sqrt for roots %d (j=%d)\n", n-1, j); + return j; + } + fac = 1 / sqrt(fac); + cs[j + j * n] = fac; + for (k = 0; k < j; ++k) { + cs[k + j * n] = fac * v[k]; + } + } + return 0; +} + +/* + * Using RDK algorithm (based on Schmidt orthogonalization to search rys roots + * and weights + */ +static int _rdk_rys_roots(int nroots, double *fmt_ints, + double *roots, double *weights) +{ + int i, k, j, order; + int nroots1 = nroots + 1; + double rt[MXRYSROOTS + MXRYSROOTS * MXRYSROOTS]; + double *cs = rt + nroots1; + double *a; + double root, poly, dum; + + // to avoid numerical instability for very small fmt integrals + if (fmt_ints[0] == 0) { + for (k = 0; k < nroots; ++k) { + roots[k] = 0; + weights[k] = 0; + } + return 0; + } + if (nroots == 1) { + roots[0] = fmt_ints[1] / (fmt_ints[0] - fmt_ints[1]); + weights[0] = fmt_ints[0]; + return 0; + } + + int error = R_dsmit(cs, fmt_ints, nroots1); + if (error) { + return 1; + } + error = _CINT_polynomial_roots(rt, cs, nroots); + if (error) { + return error; + } + + for (k = 0; k < nroots; ++k) { + root = rt[k]; + // When singularity was caught in R_dsmit, they are typically + // caused by high order Rys polynomials. We assume the contributions + // from these high order Rys polynomials are negligible. Only the + // roots obtained from lower polynomials are used. + if (root == 1) { + roots[k] = 0; + weights[k] = 0; + continue; + } + + dum = 1 / fmt_ints[0]; + for (j = 1; j < nroots; ++j) { + order = j; + a = cs + j * nroots1; + // poly = poly_value1(cs[:order+1,j], order, root); + POLYNOMIAL_VALUE1(poly, a, order, root); + dum += poly * poly; + } + roots[k] = root / (1 - root); + weights[k] = 1 / dum; + } + return 0; +} + +int CINTrys_schmidt(int nroots, double x, double lower, double *roots, double *weights) +{ + double fmt_ints[MXRYSROOTS*2]; + if (lower == 0) { + gamma_inc_like(fmt_ints, x, nroots*2); + } else { + fmt_erfc_like(fmt_ints, x, lower, nroots*2); + } + return _rdk_rys_roots(nroots, fmt_ints, roots, weights); +} + +/* + ****************************************************** + * 80 bit double + */ +#ifdef HAVE_SQRTL +#define SQRTL sqrtl +#else +static long double c99_sqrtl(long double x) +{ + long double z = sqrt(x); +// ref. Babylonian method +// http://en.wikipedia.org/wiki/Methods_of_computing_square_roots +// An extra update should be enough due to the quadratic convergence + return (z*z + x)/(z * 2); +} +#define SQRTL c99_sqrtl +#endif + +#ifdef HAVE_EXPL +#define EXPL expl +#else +// Does it need to swith to 128 bit expl algorithm? +// ref https://github.com/JuliaLang/openlibm/ld128/e_expl.c +static long double c99_expl(long double x) +{ + return exp(x); +} +#define EXPL c99_expl +#endif + +static int R_lsmit(long double *cs, long double *fmt_ints, int n) +{ + int i, j, k; + long double fac, dot, tmp; + long double v[MXRYSROOTS]; + + fac = -fmt_ints[1] / fmt_ints[0]; + tmp = fmt_ints[2] + fac * fmt_ints[1]; + if (tmp <= 0) { + fprintf(stderr, "libcint::rys_roots negative value in sqrtl for roots %d (j=1)\n", n-1); + SET_ZERO(cs, n, 1); + return 1; + } + tmp = 1 / SQRTL(tmp); + cs[0+0*n] = 1 / SQRTL(fmt_ints[0]); + cs[0+1*n] = fac * tmp; + cs[1+1*n] = tmp; + + for (j = 2; j < n; ++j) { + for (k = 0; k < j; ++k) { + v[k] = 0; + } + fac = fmt_ints[j + j]; + for (k = 0; k < j; ++k) { + dot = 0; + for (i = 0; i <= k; ++i) { + dot += cs[i + k * n] * fmt_ints[i+j]; + } + for (i = 0; i <= k; ++i) { + v[i] -= dot * cs[i + k * n]; + } + fac -= dot * dot; + } + + if (fac <= 0) { + // set rest coefficients to 0 + SET_ZERO(cs, n, j); + if (fac == 0) { + return 0; + } + fprintf(stderr, "libcint::rys_roots negative value in sqrtl for roots %d (j=%d)\n", n-1, j); + return j; + } + fac = 1 / SQRTL(fac); + cs[j + j * n] = fac; + for (k = 0; k < j; ++k) { + cs[k + j * n] = fac * v[k]; + } + } + return 0; +} + +int CINTlrys_schmidt(int nroots, double x, double lower, double *roots, double *weights) +{ + int i, k, j, order, error; + int nroots1 = nroots + 1; + long double fmt_ints[MXRYSROOTS * 2 + MXRYSROOTS * MXRYSROOTS]; + long double *qcs = fmt_ints + nroots1 * 2; + double rt[MXRYSROOTS + MXRYSROOTS * MXRYSROOTS]; + double *cs = rt + nroots; + double *a; + double root, poly, dum, dum0; + + if (lower == 0) { + lgamma_inc_like(fmt_ints, x, nroots*2); + } else { + fmt_lerfc_like(fmt_ints, x, lower, nroots*2); + } + + if (fmt_ints[0] == 0) { + for (k = 0; k < nroots; ++k) { + roots[k] = 0; + weights[k] = 0; + } + return 0; + } + + if (nroots == 1) { + rt[0] = fmt_ints[1] / fmt_ints[0]; + } else { + error = R_lsmit(qcs, fmt_ints, nroots1); + if (error) { + return error; + } + for (k = 1; k < nroots1; k++) { + for (i = 0; i <= k; i++) { + cs[k * nroots1 + i] = qcs[k * nroots1 + i]; + } + } + + error = _CINT_polynomial_roots(rt, cs, nroots); + if (error) { + return error; + } + } + + dum0 = 1 / fmt_ints[0]; + for (k = 0; k < nroots; ++k) { + root = rt[k]; + if (root == 1) { + roots[k] = 0; + weights[k] = 0; + continue; + } + + dum = dum0; + for (j = 1; j < nroots; ++j) { + order = j; + a = cs + j * nroots1; + // poly = poly_value1(cs[:order+1,j], order, root); + POLYNOMIAL_VALUE1(poly, a, order, root); + dum += poly * poly; + } + roots[k] = root / (1 - root); + weights[k] = 1 / dum; + } + return 0; +} + +#ifdef HAVE_QUADMATH_H +static int R_qsmit(__float128 *cs, __float128 *fmt_ints, int n) +{ + int i, j, k; + __float128 fac, dot, tmp; + __float128 v[MXRYSROOTS]; + + fac = -fmt_ints[1] / fmt_ints[0]; + tmp = fmt_ints[2] + fac * fmt_ints[1]; + if (tmp <= 0) { + fprintf(stderr, "libcint::rys_roots negative value in sqrtq for roots %d (j=1)\n", n-1); + SET_ZERO(cs, n, 1); + return 1; + } + //tmp = 1 / sqrtq(tmp); + //cs[0+0*n] = 1 / sqrtq(fmt_ints[0]); + tmp = 1 / sqrt(tmp); + cs[0+0*n] = 1 / sqrt(fmt_ints[0]); + cs[0+1*n] = fac * tmp; + cs[1+1*n] = tmp; + + for (j = 2; j < n; ++j) { + for (k = 0; k < j; ++k) { + v[k] = 0; + } + fac = fmt_ints[j + j]; + for (k = 0; k < j; ++k) { + dot = 0; + for (i = 0; i <= k; ++i) { + dot += cs[i + k * n] * fmt_ints[i+j]; + } + for (i = 0; i <= k; ++i) { + v[i] -= dot * cs[i + k * n]; + } + fac -= dot * dot; + } + + if (fac <= 0) { + // set rest coefficients to 0 + SET_ZERO(cs, n, j); + if (fac == 0) { + return 0; + } + fprintf(stderr, "libcint::rys_roots negative value in sqrtq for roots %d (j=%d)\n", n-1, j); + return j; + } + //fac = 1.q / sqrtq(fac); + fac = 1.q / sqrt(fac); + cs[j + j * n] = fac; + for (k = 0; k < j; ++k) { + cs[k + j * n] = fac * v[k]; + } + } + return 0; +} + +int CINTqrys_schmidt(int nroots, double x, double lower, double *roots, double *weights) +{ + int i, k, j, order, error; + int nroots1 = nroots + 1; + __float128 fmt_ints[MXRYSROOTS * 2 + MXRYSROOTS * MXRYSROOTS]; + __float128 *qcs = fmt_ints + nroots1 * 2; + double rt[MXRYSROOTS + MXRYSROOTS * MXRYSROOTS]; + double *cs = rt + nroots; + double *a; + double root, poly, dum, dum0; + + if (lower == 0) { + qgamma_inc_like(fmt_ints, x, nroots*2); + } else { + fmt_qerfc_like(fmt_ints, x, lower, nroots*2); + } + + if (fmt_ints[0] == 0) { + for (k = 0; k < nroots; ++k) { + roots[k] = 0; + weights[k] = 0; + } + return 0; + } + + if (nroots == 1) { + rt[0] = fmt_ints[1] / fmt_ints[0]; + } else { + error = R_qsmit(qcs, fmt_ints, nroots1); + if (error) { + return error; + } + for (k = 1; k < nroots1; k++) { + for (i = 0; i <= k; i++) { + cs[k * nroots1 + i] = qcs[k * nroots1 + i]; + } + } + error = _CINT_polynomial_roots(rt, cs, nroots); + if (error) { + return error; + } + } + + dum0 = 1 / fmt_ints[0]; + for (k = 0; k < nroots; ++k) { + root = rt[k]; + if (root == 1) { + roots[k] = 0; + weights[k] = 0; + continue; + } + + dum = dum0; + for (j = 1; j < nroots; ++j) { + order = j; + a = cs + j * nroots1; + // poly = poly_value1(cs[:order+1,j], order, root); + POLYNOMIAL_VALUE1(poly, a, order, root); + dum += poly * poly; + } + roots[k] = root / (1 - root); + weights[k] = 1 / dum; + } + return 0; +} + +#endif + + + + +#define MAX(I,J) ((I) > (J) ? (I) : (J)) +#define MIN(I,J) ((I) < (J) ? (I) : (J)) + +int GTOmax_shell_dim(const int *ao_loc, const int *shls_slice, int ncenter) +{ + int i; + int i0 = shls_slice[0]; + int i1 = shls_slice[1]; + int di = 0; + for (i = 1; i < ncenter; i++) { + i0 = MIN(i0, shls_slice[i*2 ]); + i1 = MAX(i1, shls_slice[i*2+1]); + } + for (i = i0; i < i1; i++) { + di = MAX(di, ao_loc[i+1]-ao_loc[i]); + } + return di; +} +int GTOmax_cache_size(int (*intor)(), int *shls_slice, int ncenter, + int *atm, int natm, int *bas, int nbas, double *env) +{ + int i, n; + int i0 = shls_slice[0]; + int i1 = shls_slice[1]; + for (i = 1; i < ncenter; i++) { + i0 = MIN(i0, shls_slice[i*2 ]); + i1 = MAX(i1, shls_slice[i*2+1]); + } + int shls[4]; + int cache_size = 0; + for (i = i0; i < i1; i++) { + shls[0] = i; + shls[1] = i; + shls[2] = i; + shls[3] = i; + n = (*intor)(NULL, NULL, shls, atm, natm, bas, nbas, env, NULL, NULL); + cache_size = MAX(cache_size, n); + } + return cache_size; +} + + +void GTOnr2e_fill_s1(int (*intor)(), int (*fprescreen)(), + double *eri, double *buf, int comp, int ishp, int jshp, + int *shls_slice, int *ao_loc, CINTOpt *cintopt, + int *atm, int natm, int *bas, int nbas, double *env) +{ + int ish0 = shls_slice[0]; + int ish1 = shls_slice[1]; + int jsh0 = shls_slice[2]; + int jsh1 = shls_slice[3]; + int ksh0 = shls_slice[4]; + int ksh1 = shls_slice[5]; + int lsh0 = shls_slice[6]; + int lsh1 = shls_slice[7]; + int ni = ao_loc[ish1] - ao_loc[ish0]; + int nj = ao_loc[jsh1] - ao_loc[jsh0]; + int nk = ao_loc[ksh1] - ao_loc[ksh0]; + int nl = ao_loc[lsh1] - ao_loc[lsh0]; + size_t nij = ni * nj; + size_t nkl = nk * nl; + size_t neri = nij * nkl; + + int ish = ishp + ish0; + int jsh = jshp + jsh0; + int i0 = ao_loc[ish] - ao_loc[ish0]; + int j0 = ao_loc[jsh] - ao_loc[jsh0]; + eri += nkl * (i0 * nj + j0); + + int di = ao_loc[ish+1] - ao_loc[ish]; + int dj = ao_loc[jsh+1] - ao_loc[jsh]; + int dij = di * dj; + int k0, l0, dk, dl, dijk, dijkl; + int i, j, k, l, icomp; + int ksh, lsh; + int shls[4]; + double *eri0, *peri, *buf0, *pbuf, *cache; + + shls[0] = ish; + shls[1] = jsh; + + for (ksh = ksh0; ksh < ksh1; ksh++) { + for (lsh = lsh0; lsh < lsh1; lsh++) { + shls[2] = ksh; + shls[3] = lsh; + k0 = ao_loc[ksh] - ao_loc[ksh0]; + l0 = ao_loc[lsh] - ao_loc[lsh0]; + dk = ao_loc[ksh+1] - ao_loc[ksh]; + dl = ao_loc[lsh+1] - ao_loc[lsh]; + dijk = dij * dk; + dijkl = dijk * dl; + cache = buf + dijkl * comp; + if ((*fprescreen)(shls, atm, bas, env) && + (*intor)(buf, NULL, shls, atm, natm, bas, nbas, env, cintopt, cache)) { + eri0 = eri + k0*nl+l0; + buf0 = buf; + for (icomp = 0; icomp < comp; icomp++) { + for (i = 0; i < di; i++) { + for (j = 0; j < dj; j++) { + peri = eri0 + nkl*(i*nj+j); + for (k = 0; k < dk; k++) { + for (pbuf = buf0 + k*dij + j*di + i, + l = 0; l < dl; l++) { + peri[k*nl+l] = pbuf[l*dijk]; + } } + } } + buf0 += dijkl; + eri0 += neri; + } + } else { + eri0 = eri + k0*nl+l0; + for (icomp = 0; icomp < comp; icomp++) { + for (i = 0; i < di; i++) { + for (j = 0; j < dj; j++) { + peri = eri0 + nkl*(i*nj+j); + for (k = 0; k < dk; k++) { + for (l = 0; l < dl; l++) { + peri[k*nl+l] = 0; + } + } + } } + eri0 += neri; + } + } + } } +} + +void GTOnr2e_fill_s2ij(int (*intor)(), int (*fprescreen)(), + double *eri, double *buf, int comp, int ishp, int jshp, + int *shls_slice, int *ao_loc, CINTOpt *cintopt, + int *atm, int natm, int *bas, int nbas, double *env) +{ + if (ishp < jshp) { + return; + } + + int ish0 = shls_slice[0]; + int ish1 = shls_slice[1]; + int jsh0 = shls_slice[2]; + + int ksh0 = shls_slice[4]; + int ksh1 = shls_slice[5]; + int lsh0 = shls_slice[6]; + int lsh1 = shls_slice[7]; + int ni = ao_loc[ish1] - ao_loc[ish0]; + + int nk = ao_loc[ksh1] - ao_loc[ksh0]; + int nl = ao_loc[lsh1] - ao_loc[lsh0]; + size_t nij = ni * (ni+1) / 2; + size_t nkl = nk * nl; + size_t neri = nij * nkl; + + int ish = ishp + ish0; + int jsh = jshp + jsh0; + int i0 = ao_loc[ish] - ao_loc[ish0]; + int j0 = ao_loc[jsh] - ao_loc[jsh0]; + eri += nkl * (i0*(i0+1)/2 + j0); + + int di = ao_loc[ish+1] - ao_loc[ish]; + int dj = ao_loc[jsh+1] - ao_loc[jsh]; + int dij = di * dj; + int k0, l0, dk, dl, dijk, dijkl; + int i, j, k, l, icomp; + int ksh, lsh; + int shls[4]; + double *eri0, *peri0, *peri, *buf0, *pbuf, *cache; + + shls[0] = ish; + shls[1] = jsh; + + for (ksh = ksh0; ksh < ksh1; ksh++) { + for (lsh = lsh0; lsh < lsh1; lsh++) { + shls[2] = ksh; + shls[3] = lsh; + k0 = ao_loc[ksh] - ao_loc[ksh0]; + l0 = ao_loc[lsh] - ao_loc[lsh0]; + dk = ao_loc[ksh+1] - ao_loc[ksh]; + dl = ao_loc[lsh+1] - ao_loc[lsh]; + dijk = dij * dk; + dijkl = dijk * dl; + cache = buf + dijkl * comp; + if ((*fprescreen)(shls, atm, bas, env) && + (*intor)(buf, NULL, shls, atm, natm, bas, nbas, env, cintopt, cache)) { + eri0 = eri + k0*nl+l0; + buf0 = buf; + for (icomp = 0; icomp < comp; icomp++) { + peri0 = eri0; + if (ishp > jshp) { + for (i = 0; i < di; i++, peri0+=nkl*(i0+i)) { + for (j = 0; j < dj; j++) { + peri = peri0 + nkl*j; + for (k = 0; k < dk; k++) { + for (pbuf = buf0 + k*dij + j*di + i, + l = 0; l < dl; l++) { + peri[k*nl+l] = pbuf[l*dijk]; + } } + } } + } else { + for (i = 0; i < di; i++, peri0+=nkl*(i0+i)) { + for (j = 0; j <= i; j++) { + peri = peri0 + nkl*j; + for (k = 0; k < dk; k++) { + for (pbuf = buf0 + k*dij + j*di + i, + l = 0; l < dl; l++) { + peri[k*nl+l] = pbuf[l*dijk]; + } } + } } + } + buf0 += dijkl; + eri0 += neri; + } + } else { + eri0 = eri + k0*nl+l0; + for (icomp = 0; icomp < comp; icomp++) { + peri0 = eri0; + if (ishp > jshp) { + for (i = 0; i < di; i++, peri0+=nkl*(i0+i)) { + for (j = 0; j < dj; j++) { + peri = peri0 + nkl*j; + for (k = 0; k < dk; k++) { + for (l = 0; l < dl; l++) { + peri[k*nl+l] = 0; + } } + } } + } else { + for (i = 0; i < di; i++, peri0+=nkl*(i0+i)) { + for (j = 0; j <= i; j++) { + peri = peri0 + nkl*j; + for (k = 0; k < dk; k++) { + for (l = 0; l < dl; l++) { + peri[k*nl+l] = 0; + } } + } } + } + eri0 += neri; + } + } + } } +} + +void GTOnr2e_fill_s2kl(int (*intor)(), int (*fprescreen)(), + double *eri, double *buf, int comp, int ishp, int jshp, + int *shls_slice, int *ao_loc, CINTOpt *cintopt, + int *atm, int natm, int *bas, int nbas, double *env) +{ + int ish0 = shls_slice[0]; + int ish1 = shls_slice[1]; + int jsh0 = shls_slice[2]; + int jsh1 = shls_slice[3]; + int ksh0 = shls_slice[4]; + int ksh1 = shls_slice[5]; + int lsh0 = shls_slice[6]; + + int ni = ao_loc[ish1] - ao_loc[ish0]; + int nj = ao_loc[jsh1] - ao_loc[jsh0]; + int nk = ao_loc[ksh1] - ao_loc[ksh0]; + + size_t nij = ni * nj; + size_t nkl = nk * (nk+1) / 2; + size_t neri = nij * nkl; + + int ish = ishp + ish0; + int jsh = jshp + jsh0; + int i0 = ao_loc[ish] - ao_loc[ish0]; + int j0 = ao_loc[jsh] - ao_loc[jsh0]; + eri += nkl * (i0 * nj + j0); + + int di = ao_loc[ish+1] - ao_loc[ish]; + int dj = ao_loc[jsh+1] - ao_loc[jsh]; + int dij = di * dj; + int k0, l0, dk, dl, dijk, dijkl; + int i, j, k, l, icomp; + int ksh, lsh, kshp, lshp; + int shls[4]; + double *eri0, *peri, *buf0, *pbuf, *cache; + + shls[0] = ish; + shls[1] = jsh; + + for (kshp = 0; kshp < ksh1-ksh0; kshp++) { + for (lshp = 0; lshp <= kshp; lshp++) { + ksh = kshp + ksh0; + lsh = lshp + lsh0; + shls[2] = ksh; + shls[3] = lsh; + k0 = ao_loc[ksh] - ao_loc[ksh0]; + l0 = ao_loc[lsh] - ao_loc[lsh0]; + dk = ao_loc[ksh+1] - ao_loc[ksh]; + dl = ao_loc[lsh+1] - ao_loc[lsh]; + dijk = dij * dk; + dijkl = dijk * dl; + cache = buf + dijkl * comp; + if ((*fprescreen)(shls, atm, bas, env) && + (*intor)(buf, NULL, shls, atm, natm, bas, nbas, env, cintopt, cache)) { + eri0 = eri + k0*(k0+1)/2+l0; + buf0 = buf; + for (icomp = 0; icomp < comp; icomp++) { + if (kshp > lshp) { + for (i = 0; i < di; i++) { + for (j = 0; j < dj; j++) { + peri = eri0 + nkl*(i*nj+j); + for (k = 0; k < dk; k++, peri+=k0+k) { + for (pbuf = buf0 + k*dij + j*di + i, + l = 0; l < dl; l++) { + peri[l] = pbuf[l*dijk]; + } } + } } + } else { + for (i = 0; i < di; i++) { + for (j = 0; j < dj; j++) { + peri = eri0 + nkl*(i*nj+j); + for (k = 0; k < dk; k++, peri+=k0+k) { + for (pbuf = buf0 + k*dij + j*di + i, + l = 0; l <= k; l++) { + peri[l] = pbuf[l*dijk]; + } } + } } + } + buf0 += dijkl; + eri0 += neri; + } + } else { + eri0 = eri + k0*(k0+1)/2+l0; + for (icomp = 0; icomp < comp; icomp++) { + if (kshp > lshp) { + for (i = 0; i < di; i++) { + for (j = 0; j < dj; j++) { + peri = eri0 + nkl*(i*nj+j); + for (k = 0; k < dk; k++, peri+=k0+k) { + for (l = 0; l < dl; l++) { + peri[l] = 0; + } } + } } + } else { + for (i = 0; i < di; i++) { + for (j = 0; j < dj; j++) { + peri = eri0 + nkl*(i*nj+j); + for (k = 0; k < dk; k++, peri+=k0+k) { + for (l = 0; l <= k; l++) { + peri[l] = 0; + } } + } } + } + eri0 += neri; + } + } + } } +} + +void GTOnr2e_fill_s4(int (*intor)(), int (*fprescreen)(), + double *eri, double *buf, int comp, int ishp, int jshp, + int *shls_slice, int *ao_loc, CINTOpt *cintopt, + int *atm, int natm, int *bas, int nbas, double *env) +{ + if (ishp < jshp) { + return; + } + + int ish0 = shls_slice[0]; + int ish1 = shls_slice[1]; + int jsh0 = shls_slice[2]; + + int ksh0 = shls_slice[4]; + int ksh1 = shls_slice[5]; + int lsh0 = shls_slice[6]; + + int ni = ao_loc[ish1] - ao_loc[ish0]; + + int nk = ao_loc[ksh1] - ao_loc[ksh0]; + + size_t nij = ni * (ni+1) / 2; + size_t nkl = nk * (nk+1) / 2; + size_t neri = nij * nkl; + + int ish = ishp + ish0; + int jsh = jshp + jsh0; + int i0 = ao_loc[ish] - ao_loc[ish0]; + int j0 = ao_loc[jsh] - ao_loc[jsh0]; + eri += nkl * (i0*(i0+1)/2 + j0); + + int di = ao_loc[ish+1] - ao_loc[ish]; + int dj = ao_loc[jsh+1] - ao_loc[jsh]; + int dij = di * dj; + int k0, l0, dk, dl, dijk, dijkl; + int i, j, k, l, icomp; + int ksh, lsh, kshp, lshp; + int shls[4]; + double *eri0, *peri0, *peri, *buf0, *pbuf, *cache; + + shls[0] = ish; + shls[1] = jsh; + + for (kshp = 0; kshp < ksh1-ksh0; kshp++) { + for (lshp = 0; lshp <= kshp; lshp++) { + ksh = kshp + ksh0; + lsh = lshp + lsh0; + shls[2] = ksh; + shls[3] = lsh; + k0 = ao_loc[ksh] - ao_loc[ksh0]; + l0 = ao_loc[lsh] - ao_loc[lsh0]; + dk = ao_loc[ksh+1] - ao_loc[ksh]; + dl = ao_loc[lsh+1] - ao_loc[lsh]; + dijk = dij * dk; + dijkl = dijk * dl; + cache = buf + dijkl * comp; + if ((*fprescreen)(shls, atm, bas, env) && + (*intor)(buf, NULL, shls, atm, natm, bas, nbas, env, cintopt, cache)) { + eri0 = eri + k0*(k0+1)/2+l0; + buf0 = buf; + for (icomp = 0; icomp < comp; icomp++) { + peri0 = eri0; + if (kshp > lshp && ishp > jshp) { + for (i = 0; i < di; i++, peri0+=nkl*(i0+i)) { + for (j = 0; j < dj; j++) { + peri = peri0 + nkl*j; + for (k = 0; k < dk; k++, peri+=k0+k) { + for (pbuf = buf0 + k*dij + j*di + i, + l = 0; l < dl; l++) { + peri[l] = pbuf[l*dijk]; + } } + } } + } else if (ish > jsh) { + for (i = 0; i < di; i++, peri0+=nkl*(i0+i)) { + for (j = 0; j < dj; j++) { + peri = peri0 + nkl*j; + for (k = 0; k < dk; k++, peri+=k0+k) { + for (pbuf = buf0 + k*dij + j*di + i, + l = 0; l <= k; l++) { + peri[l] = pbuf[l*dijk]; + } } + } } + } else if (ksh > lsh) { + for (i = 0; i < di; i++, peri0+=nkl*(i0+i)) { + for (j = 0; j <= i; j++) { + peri = peri0 + nkl*j; + for (k = 0; k < dk; k++, peri+=k0+k) { + for (pbuf = buf0 + k*dij + j*di + i, + l = 0; l < dl; l++) { + peri[l] = pbuf[l*dijk]; + } } + } } + } else { + for (i = 0; i < di; i++, peri0+=nkl*(i0+i)) { + for (j = 0; j <= i; j++) { + peri = peri0 + nkl*j; + for (k = 0; k < dk; k++, peri+=k0+k) { + for (pbuf = buf0 + k*dij + j*di + i, + l = 0; l <= k; l++) { + peri[l] = pbuf[l*dijk]; + } } + } } + } + buf0 += dijkl; + eri0 += neri; + } + } else { + eri0 = eri + k0*(k0+1)/2+l0; + buf0 = buf; + for (icomp = 0; icomp < comp; icomp++) { + peri0 = eri0; + if (kshp > lshp && ishp > jshp) { + for (i = 0; i < di; i++, peri0+=nkl*(i0+i)) { + for (j = 0; j < dj; j++) { + peri = peri0 + nkl*j; + for (k = 0; k < dk; k++, peri+=k0+k) { + for (l = 0; l < dl; l++) { + peri[l] = 0; + } } + } } + } else if (ish > jsh) { + for (i = 0; i < di; i++, peri0+=nkl*(i0+i)) { + for (j = 0; j < dj; j++) { + peri = peri0 + nkl*j; + for (k = 0; k < dk; k++, peri+=k0+k) { + for (l = 0; l <= k; l++) { + peri[l] = 0; + } } + } } + } else if (ksh > lsh) { + for (i = 0; i < di; i++, peri0+=nkl*(i0+i)) { + for (j = 0; j <= i; j++) { + peri = peri0 + nkl*j; + for (k = 0; k < dk; k++, peri+=k0+k) { + for (l = 0; l < dl; l++) { + peri[l] = 0; + } } + } } + } else { + for (i = 0; i < di; i++, peri0+=nkl*(i0+i)) { + for (j = 0; j <= i; j++) { + peri = peri0 + nkl*j; + for (k = 0; k < dk; k++, peri+=k0+k) { + for (l = 0; l <= k; l++) { + peri[l] = 0; + } } + } } + } + eri0 += neri; + } + } + } } +} + +static int no_prescreen() +{ + return 1; +} + +void GTOnr2e_fill_drv(int (*intor)(), void (*fill)(), int (*fprescreen)(), + double *eri, int comp, + int *shls_slice, int *ao_loc, CINTOpt *cintopt, + int *atm, int natm, int *bas, int nbas, double *env) +{ + if (fprescreen == NULL) { + fprescreen = no_prescreen; + } + + const int ish0 = shls_slice[0]; + const int ish1 = shls_slice[1]; + const int jsh0 = shls_slice[2]; + const int jsh1 = shls_slice[3]; + const int nish = ish1 - ish0; + const int njsh = jsh1 - jsh0; + const int di = GTOmax_shell_dim(ao_loc, shls_slice, 4); + const int cache_size = GTOmax_cache_size(intor, shls_slice, 4, + atm, natm, bas, nbas, env); + +#pragma omp parallel +{ + int ij, i, j; + double *buf = malloc(sizeof(double) * (di*di*di*di*comp + cache_size)); +#pragma omp for nowait schedule(dynamic) + for (ij = 0; ij < nish*njsh; ij++) { + i = ij / njsh; + j = ij % njsh; + (*fill)(intor, fprescreen, eri, buf, comp, i, j, shls_slice, + ao_loc, cintopt, atm, natm, bas, nbas, env); + } + free(buf); +} +} + + +#define PLAIN 0 +#define HERMITIAN 1 +#define ANTIHERMI 2 +#define SYMMETRIC 3 + +#define BLOCK_DIM 104 + +#define TRIU_LOOP(I, J) \ + for (j0 = 0; j0 < n; j0+=BLOCK_DIM) \ + for (I = 0, j1 = MIN(j0+BLOCK_DIM, n); I < j1; I++) \ + for (J = MAX(I,j0); J < j1; J++) + +void NPdsymm_triu(int n, double *mat, int hermi) +{ + size_t i, j, j0, j1; + + if (hermi == HERMITIAN || hermi == SYMMETRIC) { + TRIU_LOOP(i, j) { + mat[i*n+j] = mat[j*n+i]; + } + } else { + TRIU_LOOP(i, j) { + mat[i*n+j] = -mat[j*n+i]; + } + } +} + + +/* + * mat(naoi,naoj,comp) in F-order + */ +void GTOint2c(int (*intor)(), double *mat, int comp, int hermi, + int *shls_slice, int *ao_loc, CINTOpt *opt, + int *atm, int natm, int *bas, int nbas, double *env) +{ + const int ish0 = shls_slice[0]; + const int ish1 = shls_slice[1]; + const int jsh0 = shls_slice[2]; + const int jsh1 = shls_slice[3]; + const int nish = ish1 - ish0; + const int njsh = jsh1 - jsh0; + const size_t naoi = ao_loc[ish1] - ao_loc[ish0]; + const size_t naoj = ao_loc[jsh1] - ao_loc[jsh0]; + const int cache_size = GTOmax_cache_size(intor, shls_slice, 2, + atm, natm, bas, nbas, env); +#pragma omp parallel +{ + int dims[] = {naoi, naoj}; + int ish, jsh, ij, i0, j0; + int shls[2]; + double *cache = malloc(sizeof(double) * cache_size); +#pragma omp for schedule(dynamic, 4) + for (ij = 0; ij < nish*njsh; ij++) { + ish = ij / njsh; + jsh = ij % njsh; + if (hermi != PLAIN && ish > jsh) { + // fill up only upper triangle of F-array + continue; + } + + ish += ish0; + jsh += jsh0; + shls[0] = ish; + shls[1] = jsh; + i0 = ao_loc[ish] - ao_loc[ish0]; + j0 = ao_loc[jsh] - ao_loc[jsh0]; + (*intor)(mat+j0*naoi+i0, dims, shls, + atm, natm, bas, nbas, env, opt, cache); + } + free(cache); +} + if (hermi != PLAIN) { // lower triangle of F-array + int ic; + for (ic = 0; ic < comp; ic++) { + NPdsymm_triu(naoi, mat+ic*naoi*naoi, hermi); + } + } +} + + + diff --git a/pyscf_ipu/electron_repulsion/grad/libcint.py b/pyscf_ipu/electron_repulsion/grad/libcint.py new file mode 100644 index 0000000..c035440 --- /dev/null +++ b/pyscf_ipu/electron_repulsion/grad/libcint.py @@ -0,0 +1,188 @@ +import pyscf +import numpy as np +import ctypes +import ctypes +import numpy +from pyscf import lib +libcgto = numpy.ctypeslib.load_library("libcint.so", "") + +ANG_OF = 1 +NPRIM_OF = 2 +NCTR_OF = 3 +KAPPA_OF = 4 +PTR_EXP = 5 +PTR_COEFF = 6 +BAS_SLOTS = 8 +NGRIDS = 11 +PTR_GRIDS = 12 + +def make_loc(bas, key): + if 'cart' in key: + l = bas[:,ANG_OF] + dims = (l+1)*(l+2)//2 * bas[:,NCTR_OF] + elif 'sph' in key: + dims = (bas[:,ANG_OF]*2+1) * bas[:,NCTR_OF] + else: # spinor + l = bas[:,ANG_OF] + k = bas[:,KAPPA_OF] + dims = (l*4+2) * bas[:,NCTR_OF] + dims[k<0] = (l[k<0] * 2 + 2) * bas[k<0,NCTR_OF] + dims[k>0] = (l[k>0] * 2 ) * bas[k>0,NCTR_OF] + + ao_loc = numpy.empty(len(dims)+1, dtype=numpy.int32) + ao_loc[0] = 0 + dims.cumsum(dtype=numpy.int32, out=ao_loc[1:]) + return ao_loc + +mol = pyscf.gto.Mole(atom="C 0 0 0; C 0 0 1;", basis="6-31G*") +mol.build() +def getints2c(intor_name, N, atm, bas, env, shls_slice=None, comp=1, hermi=0, + ao_loc=None, cintopt=None, out=None): + natm = atm.shape[0] + nbas = bas.shape[0] + shls_slice = (0, nbas, 0, nbas) + ao_loc = make_loc(bas, intor_name) + + shape = (N, N, comp) + prefix = 'GTO' + + dtype = numpy.double + drv_name = prefix + 'int2c' + + mat = numpy.ndarray(shape, dtype, out, order='F') + cintopt = None + + fn = getattr(libcgto, drv_name) + fn(getattr(libcgto, intor_name), mat.ctypes.data_as(ctypes.c_void_p), + ctypes.c_int(comp), ctypes.c_int(hermi), + (ctypes.c_int*4)(*(shls_slice[:4])), + ao_loc.ctypes.data_as(ctypes.c_void_p), cintopt, + atm.ctypes.data_as(ctypes.c_void_p), ctypes.c_int(natm), + bas.ctypes.data_as(ctypes.c_void_p), ctypes.c_int(nbas), + env.ctypes.data_as(ctypes.c_void_p)) + + mat = numpy.rollaxis(mat, -1, 0) + if comp == 1: + mat = mat[0] + return mat + +def intor1e(self, intor, N, comp=None, hermi=0, aosym='s1', out=None, shls_slice=None, grids=None): + return getints2c(intor+"_sph", N, self._atm, self._bas, self._env, shls_slice, comp, hermi, None, None, out) + +N = mol.nao_nr() + +print("one electron forward pass") +truth = mol.intor_symmetric('int1e_kin') # (N,N) +us = intor1e(mol,'int1e_kin', N, 1) # (N,N) +print(np.max(np.abs(truth-us))) +assert np.allclose(truth, us) +truth = mol.intor_symmetric('int1e_nuc') # (N,N) +us = intor1e(mol,'int1e_nuc', N, 1) # (N,N) +print(np.max(np.abs(truth-us))) +assert np.allclose(truth, us) +truth = mol.intor_symmetric('int1e_ovlp') # (N,N) +us = intor1e(mol, 'int1e_ovlp', N, 1) # (N,N) +print(np.max(np.abs(truth-us))) +assert np.allclose(truth, us) + +print("one electron backward ") +truth = - mol.intor('int1e_ipovlp', comp=3) +us = -intor1e(mol,'int1e_ipovlp', N, comp=3) +print(np.max(np.abs(truth-us))) +assert np.allclose(truth, us) +truth = - mol.intor('int1e_ipkin', comp=3) +us = - intor1e(mol, 'int1e_ipkin', N, comp=3) +print(np.max(np.abs(truth-us))) +assert np.allclose(truth, us) + +truth = - mol.intor('int1e_ipnuc', comp=3) +us = - intor1e(mol,'int1e_ipnuc', N, comp=3) +print(np.max(np.abs(truth-us))) +assert np.allclose(truth, us) + +#mol.intor('int1e_iprinv', comp=3) +truth = mol.intor('int1e_iprinv') +us = intor1e(mol, "int1e_iprinv", N, 3) +print(np.max(np.abs(truth-us))) +assert np.allclose(truth, us) + + +def getints4c(intor_name, atm, bas, env, N, shls_slice=None, comp=1, + aosym='s1', ao_loc=None, cintopt=None, out=None): + c_atm = atm.ctypes.data_as(ctypes.c_void_p) + c_bas = bas.ctypes.data_as(ctypes.c_void_p) + c_env = env.ctypes.data_as(ctypes.c_void_p) + natm = atm.shape[0] + nbas = bas.shape[0] + ao_loc = make_loc(bas, intor_name) + + shls_slice = (0, nbas, 0, nbas, 0, nbas, 0, nbas) + + shape = [comp, N, N, N, N] + + drv = libcgto.GTOnr2e_fill_drv + fill = getattr(libcgto, 'GTOnr2e_fill_'+aosym) + out = numpy.ndarray(shape, buffer=out) + + cintopt = None + prescreen = lib.c_null_ptr() + drv(getattr(libcgto, intor_name), fill, prescreen, + out.ctypes.data_as(ctypes.c_void_p), ctypes.c_int(comp), + (ctypes.c_int*8)(*shls_slice), + ao_loc.ctypes.data_as(ctypes.c_void_p), cintopt, + c_atm, ctypes.c_int(natm), c_bas, ctypes.c_int(nbas), c_env) + + if comp == 1: + out = out[0] + return out + +def intor(self, intor, N, comp=None, hermi=0, aosym='s1', out=None, shls_slice=None, grids=None): + return getints4c(intor, self._atm, self._bas, self._env, N, None, comp, "s1", None, None, None) + +truth = mol.intor("int2e_sph") +us = intor(mol, "int2e_sph", N, 1) +print(truth.shape, us.shape) + +print(np.max(np.abs(truth-us))) +assert np.allclose(truth, us ) + +truth = mol.intor("int2e_ip1") +us = intor(mol, "int2e_ip1_sph", N, 3) +print(np.max(np.abs(truth-us))) +assert np.allclose(truth, us ) + + +print("PASSED") + + + + + + +exit() + +input() + +from functools import partial +import os.path as osp +import jax +import jax.numpy as jnp +@partial(jax.jit, backend="ipu") +def grad(a): + from tessellate_ipu import create_ipu_tile_primitive, ipu_cycle_count, tile_map, tile_put_sharded, tile_put_replicated + vertex_filename = osp.join(osp.dirname(__file__), "grad.cpp") + grad = create_ipu_tile_primitive( + "Grad" , + "Grad" , + inputs=["n"], + outputs={"out": 0}, + gp_filename=vertex_filename, + perf_estimate=100, + ) + a= tile_put_replicated(jnp.array(a, dtype=jnp.float32), (1,3,7)) + + value = tile_map(grad, a) + + return value.array + +print(grad(123.7)) \ No newline at end of file diff --git a/pyscf_ipu/electron_repulsion/grad/libcint.sh b/pyscf_ipu/electron_repulsion/grad/libcint.sh new file mode 100755 index 0000000..b8c24c7 --- /dev/null +++ b/pyscf_ipu/electron_repulsion/grad/libcint.sh @@ -0,0 +1,7 @@ +clear +rm libcint.so + +cc _libcint.c -shared -fpic -o libcint.so -lpoplar -lpoputil -fpermissive +echo "Done compiling. Calling C code from python. " + +python libcint.py From 549e9e865008b61bdf2d8b250f3acc45cc9b3002 Mon Sep 17 00:00:00 2001 From: alexandermath Date: Fri, 22 Sep 2023 13:09:58 +0000 Subject: [PATCH 06/27] Work on libcint.c --- pyscf_ipu/electron_repulsion/grad/_libcint.c | 5252 +++++++++--------- 1 file changed, 2474 insertions(+), 2778 deletions(-) diff --git a/pyscf_ipu/electron_repulsion/grad/_libcint.c b/pyscf_ipu/electron_repulsion/grad/_libcint.c index 53a2273..61966ea 100644 --- a/pyscf_ipu/electron_repulsion/grad/_libcint.c +++ b/pyscf_ipu/electron_repulsion/grad/_libcint.c @@ -1,28 +1,19 @@ -// cint1e.c -/* - * Copyright (C) 2013- Qiming Sun - * - * basic cGTO integrals - */ + +#ifdef __cplusplus +extern "C" { +#endif + #include #include -/* - * Copyright (C) 2013 Qiming Sun - * - * basic cGTO function - */ -/* - * Copyright (C) 2013- Qiming Sun - * - * Parameters and function signature for libcint. - */ + + #define CINT_VERSION 6.0.0 #define CINT_SOVERSION @cint_SOVERSION -/* #undef I8 */ + #ifdef I8 #include #define FINT int64_t @@ -30,7 +21,7 @@ #define FINT int #endif -/* #undef CACHE_SIZE_I8 */ + #ifdef CACHE_SIZE_I8 #include #define CACHE_SIZE_T int64_t @@ -38,28 +29,28 @@ #define CACHE_SIZE_T FINT #endif -// global parameters in env -// Overall cutoff for integral prescreening, value needs to be ~ln(threshold) + + #define PTR_EXPCUTOFF 0 -// R_C of (r-R_C) in dipole, GIAO operators + #define PTR_COMMON_ORIG 1 -// R_O in 1/|r-R_O| + #define PTR_RINV_ORIG 4 -// ZETA parameter for Gaussian charge distribution (Gaussian nuclear model) + #define PTR_RINV_ZETA 7 -// omega parameter in range-separated coulomb operator -// LR interaction: erf(omega*r12)/r12 if omega > 0 -// SR interaction: erfc(omega*r12)/r12 if omega < 0 + + + #define PTR_RANGE_OMEGA 8 -// Yukawa potential and Slater-type geminal e^{-zeta r} + #define PTR_F12_ZETA 9 -// Gaussian type geminal e^{-zeta r^2} + #define PTR_GTG_ZETA 10 #define NGRIDS 11 #define PTR_GRIDS 12 #define PTR_ENV_START 20 -// slots of atm + #define CHARGE_OF 0 #define PTR_COORD 1 #define NUC_MOD_OF 2 @@ -68,7 +59,7 @@ #define RESERVE_ATMSLOT 5 #define ATM_SLOTS 6 -// slots of bas + #define ATOM_OF 0 #define ANG_OF 1 #define NPRIM_OF 2 @@ -79,28 +70,28 @@ #define RESERVE_BASLOT 7 #define BAS_SLOTS 8 -// slots of gout + #define POSX 0 #define POSY 1 #define POSZ 2 #define POS1 3 -// For 2-electron integral with two spin operators -// SIGMA1X * SIGMA2X 0 -// SIGMA1Y * SIGMA2X 1 -// SIGMA1Z * SIGMA2X 2 -// I1_2x2 * SIGMA2X 3 -// SIGMA1X * SIGMA2Y 4 -// SIGMA1Y * SIGMA2Y 5 -// SIGMA1Z * SIGMA2Y 6 -// I1_2x2 * SIGMA2Y 7 -// SIGMA1X * SIGMA2Z 8 -// SIGMA1Y * SIGMA2Z 9 -// SIGMA1Z * SIGMA2Z 10 -// I1_2x2 * SIGMA2Z 11 -// SIGMA1X * I2_2x2 12 -// SIGMA1Y * I2_2x2 13 -// SIGMA1Z * I2_2x2 14 -// I1_2x2 * I2_2x2 15 + + + + + + + + + + + + + + + + + #define POSXX 0 #define POSYX 1 #define POSZX 2 @@ -118,7 +109,7 @@ #define POSZ1 14 #define POS11 15 -// tensor + #define TSRX 0 #define TSRY 1 #define TSRZ 2 @@ -132,11 +123,11 @@ #define TSRZY 7 #define TSRZZ 8 -// other boundaries -#define MXRYSROOTS 32 // > ANG_MAX*2+1 for 4c2e -#define ANG_MAX 15 // l = 0..15 -#define LMAX1 16 // > ANG_MAX -#define CART_MAX 136 // > (ANG_MAX*(ANG_MAX+1)/2) + +#define MXRYSROOTS 32 +#define ANG_MAX 15 +#define LMAX1 16 +#define CART_MAX 136 #define SHLS_MAX 1048576 #define NPRIM_MAX 64 #define NCTR_MAX 64 @@ -156,15 +147,15 @@ typedef struct { double cceij; } PairData; typedef struct { - FINT **index_xyz_array; // LMAX1**4 pointers to index_xyz + FINT **index_xyz_array; FINT **non0ctr; FINT **sortedidx; FINT nbas; double **log_max_coeff; - PairData **pairdata; // NULL indicates not-initialized, NO_VALUE can be skipped + PairData **pairdata; } CINTOpt; -// Add this macro def to make pyscf compatible with both v4 and v5 + #define HAVE_DEFINED_CINTENVVARS_H typedef struct { FINT *atm; @@ -178,37 +169,37 @@ typedef struct { FINT j_l; FINT k_l; FINT l_l; - FINT nfi; // number of cartesian components + FINT nfi; FINT nfj; - // in int1e_grids, the grids_offset and the number of grids + union {FINT nfk; FINT grids_offset;}; union {FINT nfl; FINT ngrids;}; - FINT nf; // = nfi*nfj*nfk*nfl; - FINT rys_order; // = nrys_roots for regular ERIs. can be nrys_roots/2 for SR ERIs + FINT nf; + FINT rys_order; FINT x_ctr[4]; FINT gbits; - FINT ncomp_e1; // = 1 if spin free, = 4 when spin included, it - FINT ncomp_e2; // corresponds to POSX,POSY,POSZ,POS1, see cint.h - FINT ncomp_tensor; // e.g. = 3 for gradients + FINT ncomp_e1; + FINT ncomp_e2; + FINT ncomp_tensor; - /* values may diff based on the g0_2d4d algorithm */ - FINT li_ceil; // power of x, == i_l if nabla is involved, otherwise == i_l + + FINT li_ceil; FINT lj_ceil; FINT lk_ceil; FINT ll_ceil; - FINT g_stride_i; // nrys_roots * shift of (i++,k,l,j) - FINT g_stride_k; // nrys_roots * shift of (i,k++,l,j) - FINT g_stride_l; // nrys_roots * shift of (i,k,l++,j) - FINT g_stride_j; // nrys_roots * shift of (i,k,l,j++) + FINT g_stride_i; + FINT g_stride_k; + FINT g_stride_l; + FINT g_stride_j; FINT nrys_roots; - FINT g_size; // ref to cint2e.c g = malloc(sizeof(double)*g_size) + FINT g_size; FINT g2d_ijmax; FINT g2d_klmax; double common_factor; double expcutoff; - double rirj[3]; // diff by sign in different g0_2d4d algorithm + double rirj[3]; double rkrl[3]; double *rx_in_rijrx; double *rx_in_rklrx; @@ -216,16 +207,25 @@ typedef struct { double *ri; double *rj; double *rk; - // in int2e or int3c2e, the coordinates of the fourth shell - // in int1e_grids, the pointer for the grids coordinates + + union {double *rl; double *grids;}; + #ifdef __cplusplus + FINT (*f_g0_2e)(...); + void (*f_g0_2d4d)(...); + void (*f_gout)(...); + #else FINT (*f_g0_2e)(); void (*f_g0_2d4d)(); void (*f_gout)(); + #endif + + + CINTOpt *opt; - /* values are assigned during calculation */ + int *idx; double ai[1]; double aj[1]; @@ -265,7 +265,7 @@ double *CINTc2s_ket_sph1(double *sph, double *cart, FINT lds, FINT ldc, FINT l); double CINTgto_norm(FINT n, double a); void CINTinit_2e_optimizer(CINTOpt **opt, FINT *atm, FINT natm, - FINT *bas, FINT nbas, double *env); + FINT *bas, FINT nbas, double *env){}; void CINTinit_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env); void CINTdel_2e_optimizer(CINTOpt **opt); @@ -288,32 +288,32 @@ void cint2e_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env); #ifndef __cplusplus -#include +//#include -void CINTc2s_ket_spinor_sf1(double complex *gspa, double complex *gspb, double *gcart, +void CINTc2s_ket_spinor_sf1(double *gspa, double *gspb, double *gcart, FINT lds, FINT ldc, FINT nctr, FINT l, FINT kappa); -void CINTc2s_iket_spinor_sf1(double complex *gspa, double complex *gspb, double *gcart, +void CINTc2s_iket_spinor_sf1(double *gspa, double *gspb, double *gcart, FINT lds, FINT ldc, FINT nctr, FINT l, FINT kappa); -void CINTc2s_ket_spinor_si1(double complex *gspa, double complex *gspb, double *gcart, +void CINTc2s_ket_spinor_si1(double *gspa, double *gspb, double *gcart, FINT lds, FINT ldc, FINT nctr, FINT l, FINT kappa); -void CINTc2s_iket_spinor_si1(double complex *gspa, double complex *gspb, double *gcart, +void CINTc2s_iket_spinor_si1(double *gspa, double *gspb, double *gcart, FINT lds, FINT ldc, FINT nctr, FINT l, FINT kappa); #endif #define HAVE_EXPL #define HAVE_SQRTL -/* #undef HAVE_FABSL */ + #define HAVE_QUADMATH_H -/* #undef WITH_RANGE_COULOMB */ + #ifndef M_PI #define M_PI 3.1415926535897932384626433832795028 #endif #define SQRTPI 1.7724538509055160272981674833411451 -// ng[*] + #define IINC 0 #define JINC 1 #define KINC 2 @@ -326,7 +326,7 @@ void CINTc2s_iket_spinor_si1(double complex *gspa, double complex *gspb, double #define EXPCUTOFF 60 #ifndef MIN_EXPCUTOFF -// ~ 1e-15 + #define MIN_EXPCUTOFF 40 #endif @@ -357,9 +357,7 @@ void CINTshells_spinor_offset(FINT ao_loc[], const FINT *bas, const FINT nbas); void CINTcart_comp(FINT *nx, FINT *ny, FINT *nz, const FINT lmax); -/* - * Copyright (C) 2013 Qiming Sun - */ + #define NOVALUE ((void *)0xffffffffffffffffuL) #define MAX_PGTO_FOR_PAIRDATA 2048 @@ -372,6 +370,7 @@ void CINTdel_2e_optimizer(CINTOpt **opt); void CINTdel_optimizer(CINTOpt **opt); void CINTdel_pairdata_optimizer(CINTOpt *cintopt); void CINTOpt_log_max_pgto_coeff(double *log_maxc, double *coeff, FINT nprim, FINT nctr); +void CINTOpt_log_max_pgto_coeff(double *log_maxc, double *coeff, FINT nprim, FINT nctr); void CINTOpt_set_log_maxc(CINTOpt *opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env); void CINTOpt_setij(CINTOpt *opt, FINT *ng, @@ -394,21 +393,21 @@ void CINTOpt_2cindex_xyz(CINTOpt *opt, FINT *ng, void CINTOpt_3c1eindex_xyz(CINTOpt *opt, FINT *ng, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env); -// optimizer examples + void CINTno_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env); void CINTall_1e_optimizer(CINTOpt **opt, FINT *ng, - FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env); + FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env){} void CINTall_2e_optimizer(CINTOpt **opt, FINT *ng, - FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env); + FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env){} void CINTall_3c2e_optimizer(CINTOpt **opt, FINT *ng, - FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env); + FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env){} void CINTall_2c2e_optimizer(CINTOpt **opt, FINT *ng, - FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env); + FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env){} void CINTall_3c1e_optimizer(CINTOpt **opt, FINT *ng, - FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env); + FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env){} void CINTall_1e_grids_optimizer(CINTOpt **opt, FINT *ng, - FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env); + FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env){} #ifdef WITH_F12 void CINTall_2e_stg_optimizer(CINTOpt **opt, FINT *ng, @@ -418,28 +417,25 @@ void CINTall_2e_stg_optimizer(CINTOpt **opt, FINT *ng, #ifndef HAVE_DEFINED_APPROX_LOG #define HAVE_DEFINED_APPROX_LOG #ifdef __X86__ -//// little endian on x86 -//typedef union { -// double d; -// unsigned short s[4]; -//} type_IEEE754; -//// ~4 times faster than built-in log -//static inline double approx_log(double x) -//{ -// type_IEEE754 y; -// y.d = x; -// return ((y.s[3] >> 4) - 1023 + 1) * 0.693145751953125; -//} + + + + + + + + + + + + #define approx_log log #else #define approx_log log #endif #endif -/* - * Copyright (C) 2013- Qiming Sun - * - */ + void CINTinit_int1e_EnvVars(CINTEnvVars *envs, FINT *ng, FINT *shls, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env); @@ -484,78 +480,72 @@ void CINTprim_to_ctr_1(double *gc, double *gp, double *coeff, size_t nf, #define G1E_D_I(f, g, li, lj, lk) CINTnabla1i_1e(f, g, li, lj, lk, envs) #define G1E_D_J(f, g, li, lj, lk) CINTnabla1j_1e(f, g, li, lj, lk, envs) #define G1E_D_K(f, g, li, lj, lk) CINTnabla1k_1e(f, g, li, lj, lk, envs) -/* r-R_0, R_0 is (0,0,0) */ + #define G1E_R0I(f, g, li, lj, lk) CINTx1i_1e(f, g, envs->ri, li, lj, lk, envs) #define G1E_R0J(f, g, li, lj, lk) CINTx1j_1e(f, g, envs->rj, li, lj, lk, envs) #define G1E_R0K(f, g, li, lj, lk) CINTx1k_1e(f, g, envs->rk, li, lj, lk, envs) -/* r-R_C, R_C is common origin */ + #define G1E_RCI(f, g, li, lj, lk) CINTx1i_1e(f, g, dri, li, lj, lk, envs) #define G1E_RCJ(f, g, li, lj, lk) CINTx1j_1e(f, g, drj, li, lj, lk, envs) #define G1E_RCK(f, g, li, lj, lk) CINTx1k_1e(f, g, drk, li, lj, lk, envs) -/* origin from center of each basis - * x1[ij]_1e(f, g, ng, li, lj, 0d0) */ + #define G1E_R_I(f, g, li, lj, lk) f = g + envs->g_stride_i #define G1E_R_J(f, g, li, lj, lk) f = g + envs->g_stride_j #define G1E_R_K(f, g, li, lj, lk) f = g + envs->g_stride_k -/* - * Copyright (C) 2013 Qiming Sun - * - */ -#include + +//#include FINT CINT1e_loop(double *gctr, CINTEnvVars *envs, double *cache, FINT int1e_type); -CACHE_SIZE_T CINT1e_drv(double *out, FINT *dims, CINTEnvVars *envs, - double *cache, void (*f_c2s)(), FINT int1e_type); +CACHE_SIZE_T CINT1e_drv(double *out, FINT *dims, CINTEnvVars *envs, double *cache, void (*f_c2s)(double *opij, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache), FINT int1e_type); -CACHE_SIZE_T CINT1e_spinor_drv(double complex *out, FINT *dims, CINTEnvVars *envs, - double *cache, void (*f_c2s)(), FINT int1e_type); +CACHE_SIZE_T CINT1e_spinor_drv(double *out, FINT *dims, CINTEnvVars *envs, + double *cache, void (*f_c2s)(double *opij, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache), FINT int1e_type); double CINTnuc_mod(double aij, FINT nuc_id, FINT *atm, double *env); CACHE_SIZE_T int1e_cache_size(CINTEnvVars *envs); +#ifdef __cplusplus +CACHE_SIZE_T CINT3c1e_drv(double *out, FINT *dims, CINTEnvVars *envs, CINTOpt *opt, + double *cache, void (*f_e1_c2s)(...), FINT int_type, FINT is_ssc); +CACHE_SIZE_T CINT3c1e_spinor_drv(double *out, FINT *dims, CINTEnvVars *envs, CINTOpt *opt, + double *cache, void (*f_e1_c2s)(...), FINT int_type, FINT is_ssc); +#else CACHE_SIZE_T CINT3c1e_drv(double *out, FINT *dims, CINTEnvVars *envs, CINTOpt *opt, double *cache, void (*f_e1_c2s)(), FINT int_type, FINT is_ssc); -CACHE_SIZE_T CINT3c1e_spinor_drv(double complex *out, FINT *dims, CINTEnvVars *envs, CINTOpt *opt, +CACHE_SIZE_T CINT3c1e_spinor_drv(double *out, FINT *dims, CINTEnvVars *envs, CINTOpt *opt, double *cache, void (*f_e1_c2s)(), FINT int_type, FINT is_ssc); +#endif #define INT1E_TYPE_OVLP 0 #define INT1E_TYPE_RINV 1 #define INT1E_TYPE_NUC 2 -CACHE_SIZE_T CINT1e_grids_spinor_drv(double complex *out, FINT *dims, CINTEnvVars *envs, - double *cache, void (*f_c2s)()); +CACHE_SIZE_T CINT1e_grids_spinor_drv(double *out, FINT *dims, CINTEnvVars *envs, + double *cache, void (*f_c2s)(double *opij, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache)); CACHE_SIZE_T CINT1e_grids_drv(double *out, FINT *dims, CINTEnvVars *envs, - double *cache, void (*f_c2s)()); + double *cache, void (*f_c2s)(double *opij, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache)); + -/* - * Copyright (C) 2013 Qiming Sun - * - * basic functions - */ #include -/* - * Copyright (C) 2013 Qiming Sun - * - * blas interface and blas-like functions - */ + #if defined __cplusplus extern "C" { #endif -#include +//#include void CINTdset0(FINT n, double *x); void CINTdaxpy2v(const FINT n, double a, double *x, double *y, double *v); void CINTdmat_transpose(double *a_t, double *a, FINT m, FINT n); void CINTdplus_transpose(double *a_t, double *a, FINT m, FINT n); -void CINTzmat_transpose(double complex *a_t, double complex *a, FINT m, FINT n); -void CINTzmat_dagger(double complex *a_c, double complex *a, FINT m, FINT n); +void CINTzmat_transpose(double *a_t, double *a, FINT m, FINT n); +void CINTzmat_dagger(double *a_c, double *a, FINT m, FINT n); void CINTdgemm_NN(FINT m, FINT n, FINT k, double *a, double *b, double *c); @@ -566,31 +556,56 @@ void CINTdgemm_TN(FINT m, FINT n, FINT k, void CINTdgemm_NT(FINT m, FINT n, FINT k, double *a, double *b, double *c); #if defined __cplusplus -} // end extern "C" +} #endif #define MIN(X,Y) ((X)<(Y)?(X):(Y)) #define MAX(X,Y) ((X)>(Y)?(X):(Y)) #define SQUARE(r) ((r)[0]*(r)[0] + (r)[1]*(r)[1] + (r)[2]*(r)[2]) -void CINTdcmplx_re(const FINT n, double complex *z, const double *re); -void CINTdcmplx_im(const FINT n, double complex *z, const double *im); -void CINTdcmplx_pp(const FINT n, double complex *z, const double *re, const double *im); -void CINTdcmplx_pn(const FINT n, double complex *z, const double *re, const double *im); -void CINTdcmplx_np(const FINT n, double complex *z, const double *re, const double *im); -void CINTdcmplx_nn(const FINT n, double complex *z, const double *re, const double *im); +void CINTdcmplx_re(const FINT n, double *z, const double *re); +void CINTdcmplx_im(const FINT n, double *z, const double *im); +void CINTdcmplx_pp(const FINT n, double *z, const double *re, const double *im); +void CINTdcmplx_pn(const FINT n, double *z, const double *re, const double *im); +void CINTdcmplx_np(const FINT n, double *z, const double *re, const double *im); +void CINTdcmplx_nn(const FINT n, double *z, const double *re, const double *im); double CINTsquare_dist(const double *r1, const double *r2); double CINTgto_norm(FINT n, double a); + +#ifdef __cplusplus +#define MALLOC_INSTACK(var, n) \ + var = reinterpret_cast(new char[(n) * sizeof(*var)]); + +#else +#define MALLOC_INSTACK(var, n) \ + var = (void *)(((uintptr_t)cache + 7) & (-(uintptr_t)8)); \ + cache = (double *)(var + (n)); +#endif + +/*#ifdef __cplusplus +#define //var = reinterpret_cast(new char[(n) * sizeof(*var)]); + var = reinterpret_cast(new char[(1024) * sizeof(*var)]); + //var = reinterpret_cast(new char[(n) * sizeof(*var)]); + +#else #define MALLOC_INSTACK(var, n) \ var = (void *)(((uintptr_t)cache + 7) & (-(uintptr_t)8)); \ cache = (double *)(var + (n)); +#endif */ +#ifdef __cplusplus +#define MALLOC_ALIGN8_INSTACK(var, n) \ + var = reinterpret_cast(new char[(n) * sizeof(*var)]); + //var = reinterpret_cast(new char[(n) * sizeof(*var)]); + //var = reinterpret_cast(new char[(n) * sizeof(*var)]); +#else #define MALLOC_ALIGN8_INSTACK(var, n) \ var = (void *)(((uintptr_t)cache + 63) & (-(uintptr_t)64)); \ cache = (double *)(var + (n)); +#endif #ifdef WITH_CINT2_INTERFACE #define ALL_CINT(NAME) \ @@ -612,7 +627,7 @@ void c##NAME##_sph_optimizer(CINTOpt **opt, FINT *atm, FINT natm, \ } \ FINT c##NAME(double *out, FINT *shls, FINT *atm, FINT natm, \ FINT *bas, FINT nbas, double *env, CINTOpt *opt) { \ - return NAME##_spinor((double complex *)out, NULL, shls, \ + return NAME##_spinor((double *)out, NULL, shls, \ atm, natm, bas, nbas, env, opt, NULL); \ } \ void c##NAME##_optimizer(CINTOpt **opt, FINT *atm, FINT natm, \ @@ -631,7 +646,7 @@ FINT c##NAME##_sph(double *out, FINT *shls, FINT *atm, FINT natm, \ } \ FINT c##NAME(double *out, FINT *shls, FINT *atm, FINT natm, \ FINT *bas, FINT nbas, double *env) { \ - return NAME##_spinor((double complex *)out, NULL, shls, \ + return NAME##_spinor((double *)out, NULL, shls, \ atm, natm, bas, nbas, env, NULL, NULL); \ } @@ -640,20 +655,12 @@ FINT c##NAME(double *out, FINT *shls, FINT *atm, FINT natm, \ #define ALL_CINT(NAME) #define ALL_CINT1E(NAME) -#endif // WITH_CINT2_INTERFACE +#endif -/* - * Copyright (C) 2013- Qiming Sun - * - * Cartisen GTO to spheric or spinor GTO transformation - */ - -/************************************************* - * - * transform matrix - * - *************************************************/ -#include + + + +//#include void c2s_sph_1e(double *opij, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache); void c2s_sph_2e1(double *fijkl, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache); @@ -663,64 +670,57 @@ void c2s_cart_1e(double *opij, double *gctr, FINT *dims, CINTEnvVars *envs, doub void c2s_cart_2e1(double *fijkl, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache); void c2s_cart_2e2(); -void c2s_sf_1e(double complex *opij, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache); -void c2s_sf_1ei(double complex *opij, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache); +void c2s_sf_1e(double *opij, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache); +void c2s_sf_1ei(double *opij, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache); -void c2s_si_1e(double complex *opij, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache); -void c2s_si_1ei(double complex *opij, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache); +void c2s_si_1e(double *opij, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache); +void c2s_si_1ei(double *opij, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache); void c2s_sph_1e_grids(double *out, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache); void c2s_cart_1e_grids(double *out, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache); -void c2s_sf_1e_grids(double complex *out, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache); -void c2s_sf_1e_gridsi(double complex *out, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache); -void c2s_si_1e_grids(double complex *out, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache); -void c2s_si_1e_gridsi(double complex *out, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache); +void c2s_sf_1e_grids(double *out, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache); +void c2s_sf_1e_gridsi(double *out, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache); +void c2s_si_1e_grids(double *out, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache); +void c2s_si_1e_gridsi(double *out, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache); void c2s_sf_2e1(double *opij, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache); void c2s_sf_2e1i(double *opij, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache); -void c2s_sf_2e2(double complex *fijkl, double *opij, FINT *dims, CINTEnvVars *envs, double *cache); -void c2s_sf_2e2i(double complex *fijkl, double *opij, FINT *dims, CINTEnvVars *envs, double *cache); +void c2s_sf_2e2(double *fijkl, double *opij, FINT *dims, CINTEnvVars *envs, double *cache); +void c2s_sf_2e2i(double *fijkl, double *opij, FINT *dims, CINTEnvVars *envs, double *cache); void c2s_si_2e1(double *opij, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache); void c2s_si_2e1i(double *opij, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache); -void c2s_si_2e2(double complex *fijkl, double *opij, FINT *dims, CINTEnvVars *envs, double *cache); -void c2s_si_2e2i(double complex *fijkl, double *opij, FINT *dims, CINTEnvVars *envs, double *cache); +void c2s_si_2e2(double *fijkl, double *opij, FINT *dims, CINTEnvVars *envs, double *cache); +void c2s_si_2e2i(double *fijkl, double *opij, FINT *dims, CINTEnvVars *envs, double *cache); void c2s_sph_3c2e1(double *fijkl, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache); void c2s_cart_3c2e1(double *fijkl, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache); void c2s_sph_3c2e1_ssc(double *fijkl, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache); -void c2s_sf_3c2e1(double complex *opijk, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache); -void c2s_sf_3c2e1i(double complex *opijk, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache); -void c2s_si_3c2e1(double complex *opijk, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache); -void c2s_si_3c2e1i(double complex *opijk, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache); -void c2s_sf_3c2e1_ssc(double complex *opijk, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache); -void c2s_sf_3c2e1i_ssc(double complex *opijk, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache); -void c2s_si_3c2e1_ssc(double complex *opijk, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache); -void c2s_si_3c2e1i_ssc(double complex *opijk, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache); +void c2s_sf_3c2e1(double *opijk, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache); +void c2s_sf_3c2e1i(double *opijk, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache); +void c2s_si_3c2e1(double *opijk, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache); +void c2s_si_3c2e1i(double *opijk, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache); +void c2s_sf_3c2e1_ssc(double *opijk, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache); +void c2s_sf_3c2e1i_ssc(double *opijk, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache); +void c2s_si_3c2e1_ssc(double *opijk, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache); +void c2s_si_3c2e1i_ssc(double *opijk, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache); void c2s_sph_3c1e(double *fijkl, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache); void c2s_cart_3c1e(double *fijkl, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache); void c2s_dset0(double *out, FINT *dims, FINT *counts); -void c2s_zset0(double complex *out, FINT *dims, FINT *counts); +void c2s_zset0(double *out, FINT *dims, FINT *counts); void c2s_grids_dset0(double *out, FINT *dims, FINT *counts); -void c2s_grids_zset0(double complex *out, FINT *dims, FINT *counts); +void c2s_grids_zset0(double *out, FINT *dims, FINT *counts); + -/************************************************* - * - * transform vectors - * - *************************************************/ void c2s_sph_vec(double *sph, double *cart, FINT l, FINT nvec); -/* - * Copyright (C) 2013 Qiming Sun - * - */ + #ifdef WITH_FORTRAN @@ -749,7 +749,7 @@ void c##NAME##_cart_optimizer_(CINTOpt **opt, FINT *atm, FINT *natm, \ FINT c##NAME##_(double *out, FINT *shls, FINT *atm, FINT *natm, \ FINT *bas, FINT *nbas, double *env, size_t optptr_as_integer8) { \ CINTOpt **opt = (CINTOpt **)optptr_as_integer8; \ - return NAME##_spinor((double complex *)out, NULL, shls, \ + return NAME##_spinor((double *)out, NULL, shls, \ atm, *natm, bas, *nbas, env, *opt, NULL); \ } \ void c##NAME##_optimizer_(size_t optptr_as_integer8, FINT *atm, FINT *natm, \ @@ -770,7 +770,7 @@ FINT c##NAME##_cart_(double *out, FINT *shls, FINT *atm, FINT *natm, \ } \ FINT c##NAME##_(double *out, FINT *shls, FINT *atm, FINT *natm, \ FINT *bas, FINT *nbas, double *env) { \ - return NAME##_spinor((double complex *)out, NULL, shls, \ + return NAME##_spinor((double *)out, NULL, shls, \ atm, *natm, bas, *nbas, env, NULL, NULL); \ } @@ -800,9 +800,7 @@ FINT c##NAME##_(double *out, FINT *shls, FINT *atm, FINT *natm, \ static void make_g1e_gout(double *gout, double *g, FINT *idx, CINTEnvVars *envs, FINT empty, FINT int1e_type); -/* - * 1e GTO integral basic loop for < i|j>, no 1/r - */ + FINT CINT1e_loop(double *gctr, CINTEnvVars *envs, double *cache, FINT int1e_type) { FINT *shls = envs->shls; @@ -855,14 +853,14 @@ FINT CINT1e_loop(double *gctr, CINTEnvVars *envs, double *cache, FINT int1e_type CINTOpt_non0coeff_byshell(non0idxj, non0ctrj, cj, j_prim, j_ctr); const FINT nc = i_ctr * j_ctr; - // (irys,i,j,k,l,coord,0:1); +1 for nabla-r12 + const FINT leng = envs->g_size * 3 * ((1<gbits)+1); - const FINT lenj = envs->nf * nc * n_comp; // gctrj - const FINT leni = envs->nf * i_ctr * n_comp; // gctri - const FINT len0 = envs->nf * n_comp; // gout + const FINT lenj = envs->nf * nc * n_comp; + const FINT leni = envs->nf * i_ctr * n_comp; + const FINT len0 = envs->nf * n_comp; const FINT len = leng + lenj + leni + len0; double *g, *gout, *gctri, *gctrj; - MALLOC_INSTACK(g, len); // must be allocated last in this function + MALLOC_INSTACK(g, len); double *g1 = g + leng; if (n_comp == 1) { gctrj = gctr; @@ -948,11 +946,9 @@ CACHE_SIZE_T int1e_cache_size(CINTEnvVars *envs) return cache_size; } -/* - * 1e integrals without 1/r - */ + CACHE_SIZE_T CINT1e_drv(double *out, FINT *dims, CINTEnvVars *envs, - double *cache, void (*f_c2s)(), FINT int1e_type) + double *cache, void (*f_c2s)(double *opij, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache), FINT int1e_type) { if (out == NULL) { return int1e_cache_size(envs); @@ -963,7 +959,11 @@ CACHE_SIZE_T CINT1e_drv(double *out, FINT *dims, CINTEnvVars *envs, double *stack = NULL; if (cache == NULL) { size_t cache_size = int1e_cache_size(envs); + #ifdef __cplusplus + stack = new double[10000]; + #else stack = malloc(sizeof(double)*cache_size); + #endif cache = stack; } double *gctr; @@ -997,13 +997,14 @@ CACHE_SIZE_T CINT1e_drv(double *out, FINT *dims, CINTEnvVars *envs, } if (stack != NULL) { - free(stack); + + //free(stack); } return has_value; } -CACHE_SIZE_T CINT1e_spinor_drv(double complex *out, FINT *dims, CINTEnvVars *envs, - double *cache, void (*f_c2s)(), FINT int1e_type) +CACHE_SIZE_T CINT1e_spinor_drv(double *out, FINT *dims, CINTEnvVars *envs, + double *cache, void (*f_c2s)(double *opij, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache), FINT int1e_type) { if (out == NULL) { return int1e_cache_size(envs); @@ -1013,7 +1014,11 @@ CACHE_SIZE_T CINT1e_spinor_drv(double complex *out, FINT *dims, CINTEnvVars *env double *stack = NULL; if (cache == NULL) { size_t cache_size = int1e_cache_size(envs); + #ifdef __cplusplus + stack = new double[10000]; + #else stack = malloc(sizeof(double)*cache_size); + #endif cache = stack; } double *gctr; @@ -1042,7 +1047,7 @@ CACHE_SIZE_T CINT1e_spinor_drv(double complex *out, FINT *dims, CINTEnvVars *env } if (stack != NULL) { - free(stack); + //free(stack); } return has_value; } @@ -1129,7 +1134,11 @@ CACHE_SIZE_T int1e_ovlp_sph(double *out, FINT *dims, FINT *shls, FINT *atm, FINT FINT ng[] = {0, 0, 0, 0, 0, 1, 1, 1}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); + #ifdef __cplusplus + envs.f_gout = (void (*)(...))&CINTgout1e; + #else envs.f_gout = &CINTgout1e; + #endif return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 0); } @@ -1139,17 +1148,25 @@ CACHE_SIZE_T int1e_ovlp_cart(double *out, FINT *dims, FINT *shls, FINT *atm, FIN FINT ng[] = {0, 0, 0, 0, 0, 1, 1, 1}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); + #ifdef __cplusplus + envs.f_gout = (void (*)(...))&CINTgout1e; + #else envs.f_gout = &CINTgout1e; + #endif return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 0); } -CACHE_SIZE_T int1e_ovlp_spinor(double complex *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, +CACHE_SIZE_T int1e_ovlp_spinor(double *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { FINT ng[] = {0, 0, 0, 0, 0, 1, 1, 1}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); + #ifdef __cplusplus + envs.f_gout = (void (*)(...))&CINTgout1e; + #else envs.f_gout = &CINTgout1e; + #endif return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 0); } @@ -1165,7 +1182,11 @@ CACHE_SIZE_T int1e_nuc_sph(double *out, FINT *dims, FINT *shls, FINT *atm, FINT FINT ng[] = {0, 0, 0, 0, 0, 1, 0, 1}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); + #ifdef __cplusplus + envs.f_gout = (void (*)(...))&CINTgout1e_nuc; + #else envs.f_gout = &CINTgout1e_nuc; + #endif return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 2); } @@ -1175,17 +1196,25 @@ CACHE_SIZE_T int1e_nuc_cart(double *out, FINT *dims, FINT *shls, FINT *atm, FINT FINT ng[] = {0, 0, 0, 0, 0, 1, 0, 1}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); + #ifdef __cplusplus + envs.f_gout = (void (*)(...))&CINTgout1e_nuc; + #else envs.f_gout = &CINTgout1e_nuc; + #endif return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 2); } -CACHE_SIZE_T int1e_nuc_spinor(double complex *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, +CACHE_SIZE_T int1e_nuc_spinor(double *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { FINT ng[] = {0, 0, 0, 0, 0, 1, 0, 1}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); + #ifdef __cplusplus + envs.f_gout = (void (*)(...))&CINTgout1e_nuc; + #else envs.f_gout = &CINTgout1e_nuc; + #endif return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 2); } @@ -1200,14 +1229,11 @@ ALL_CINT(int1e_nuc); ALL_CINT_FORTRAN_(int1e_ovlp); ALL_CINT_FORTRAN_(int1e_nuc); -// intor1.c -/* - * Copyright (C) 2013- Qiming Sun - * Description: code generated by gen-code.cl - */ + + #include -#include +//#include void CINTinit_int1e_grids_EnvVars(CINTEnvVars *envs, FINT *ng, FINT *shls, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env); @@ -1232,21 +1258,17 @@ void CINTx1j_grids(double *f, double *g, double *rj, #define G1E_GRIDS_D_I(f, g, li, lj) CINTnabla1i_grids(f, g, li, lj, envs) #define G1E_GRIDS_D_J(f, g, li, lj) CINTnabla1j_grids(f, g, li, lj, envs) -/* r-R_0, R_0 is (0,0,0) */ + #define G1E_GRIDS_R0I(f, g, li, lj) CINTx1i_grids(f, g, ri, li, lj, envs) #define G1E_GRIDS_R0J(f, g, li, lj) CINTx1j_grids(f, g, rj, li, lj, envs) -/* r-R_C, R_C is common origin */ + #define G1E_GRIDS_RCI(f, g, li, lj) CINTx1i_grids(f, g, dri, li, lj, envs) #define G1E_GRIDS_RCJ(f, g, li, lj) CINTx1j_grids(f, g, drj, li, lj, envs) -/* origin from center of each basis */ + #define G1E_GRIDS_R_I(f, g, li, lj) f = g + envs->g_stride_i #define G1E_GRIDS_R_J(f, g, li, lj) f = g + envs->g_stride_j -/* - * Copyright (C) 2013- Qiming Sun - * - * Provide the intermediate variable g(nroots,i,j,k,l,[xyz]) - */ + #ifndef HAVE_RYS2E #define HAVE_RYS2E @@ -1327,50 +1349,61 @@ void CINTinit_int2e_yp_EnvVars(CINTEnvVars *envs, FINT *ng, FINT *shls, #define G2E_D_J(f, g, li, lj, lk, ll) CINTnabla1j_2e(f, g, li, lj, lk, ll, envs) #define G2E_D_K(f, g, li, lj, lk, ll) CINTnabla1k_2e(f, g, li, lj, lk, ll, envs) #define G2E_D_L(f, g, li, lj, lk, ll) CINTnabla1l_2e(f, g, li, lj, lk, ll, envs) -/* r-R_0, R_0 is (0,0,0) */ + #define G2E_R0I(f, g, li, lj, lk, ll) CINTx1i_2e(f, g, envs->ri, li, lj, lk, ll, envs) #define G2E_R0J(f, g, li, lj, lk, ll) CINTx1j_2e(f, g, envs->rj, li, lj, lk, ll, envs) #define G2E_R0K(f, g, li, lj, lk, ll) CINTx1k_2e(f, g, envs->rk, li, lj, lk, ll, envs) #define G2E_R0L(f, g, li, lj, lk, ll) CINTx1l_2e(f, g, envs->rl, li, lj, lk, ll, envs) -/* r-R_C, R_C is common origin */ + #define G2E_RCI(f, g, li, lj, lk, ll) CINTx1i_2e(f, g, dri, li, lj, lk, ll, envs) #define G2E_RCJ(f, g, li, lj, lk, ll) CINTx1j_2e(f, g, drj, li, lj, lk, ll, envs) #define G2E_RCK(f, g, li, lj, lk, ll) CINTx1k_2e(f, g, drk, li, lj, lk, ll, envs) #define G2E_RCL(f, g, li, lj, lk, ll) CINTx1l_2e(f, g, drl, li, lj, lk, ll, envs) -/* origin from center of each basis - * x1[ijkl]_2e(f, g, ng, li, lj, lk, ll, 0d0) */ + #define G2E_R_I(f, g, li, lj, lk, ll) f = g + envs->g_stride_i #define G2E_R_K(f, g, li, lj, lk, ll) f = g + envs->g_stride_k #define G2E_R_L(f, g, li, lj, lk, ll) f = g + envs->g_stride_l #define G2E_R_J(f, g, li, lj, lk, ll) f = g + envs->g_stride_j -/* - * Copyright (C) 2013- Qiming Sun - * - */ -#include -void CINTgout2e(double *g, double *gout, FINT *idx, - CINTEnvVars *envs, FINT gout_empty); +//#include + +void CINTgout2e(double *g, double *gout, FINT *idx, CINTEnvVars *envs, FINT gout_empty); FINT CINT2e_loop(double *gctr, CINTEnvVars *envs, double *cache, FINT *empty); CACHE_SIZE_T CINT2e_drv(double *out, FINT *dims, CINTEnvVars *envs, CINTOpt *opt, - double *cache, void (*f_c2s)()); -CACHE_SIZE_T CINT2e_spinor_drv(double complex *out, FINT *dims, CINTEnvVars *envs, CINTOpt *opt, + double *cache, void (*f_c2s)(double *opij, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache)); +#ifdef __cplusplus +CACHE_SIZE_T CINT2e_spinor_drv(double *out, FINT *dims, CINTEnvVars *envs, CINTOpt *opt, + double *cache, void (*f_e1_c2s)(...), void (*f_e2_c2s)(...)); +CACHE_SIZE_T CINT3c2e_drv(double *out, FINT *dims, CINTEnvVars *envs, CINTOpt *opt, + double *cache, void (*f_e1_c2s)(...), FINT is_ssc); +CACHE_SIZE_T CINT3c2e_spinor_drv(double *out, FINT *dims, CINTEnvVars *envs, CINTOpt *opt, + double *cache, void (*f_e1_c2s)(...), FINT is_ssc); +#else +CACHE_SIZE_T CINT2e_spinor_drv(double *out, FINT *dims, CINTEnvVars *envs, CINTOpt *opt, double *cache, void (*f_e1_c2s)(), void (*f_e2_c2s)()); - CACHE_SIZE_T CINT3c2e_drv(double *out, FINT *dims, CINTEnvVars *envs, CINTOpt *opt, double *cache, void (*f_e1_c2s)(), FINT is_ssc); -CACHE_SIZE_T CINT3c2e_spinor_drv(double complex *out, FINT *dims, CINTEnvVars *envs, CINTOpt *opt, +CACHE_SIZE_T CINT3c2e_spinor_drv(double *out, FINT *dims, CINTEnvVars *envs, CINTOpt *opt, double *cache, void (*f_e1_c2s)(), FINT is_ssc); +#endif CACHE_SIZE_T CINT2c2e_drv(double *out, FINT *dims, CINTEnvVars *envs, CINTOpt *opt, - double *cache, void (*f_c2s)()); -CACHE_SIZE_T CINT2c2e_spinor_drv(double complex *out, FINT *dims, CINTEnvVars *envs, CINTOpt *opt, + double *cache, void (*f_c2s)(double *opij, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache)); + + + +#ifdef __cplusplus +CACHE_SIZE_T CINT2c2e_spinor_drv(double *out, FINT *dims, CINTEnvVars *envs, CINTOpt *opt, + double *cache, void (*f_e1_c2s)(...)); +#else +CACHE_SIZE_T CINT2c2e_spinor_drv(double *out, FINT *dims, CINTEnvVars *envs, CINTOpt *opt, double *cache, void (*f_e1_c2s)()); +#endif + -/* */ void CINTgout1e_int1e_kin(double *gout, double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { FINT nf = envs->nf; FINT ix, iy, iz, n; @@ -1409,31 +1442,43 @@ FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *c FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 1}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +#ifdef __cplusplus +envs.f_gout = (void (*)(...))&CINTgout1e_int1e_kin; +#else envs.f_gout = &CINTgout1e_int1e_kin; +#endif envs.common_factor *= 0.5; return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 0); -} // int1e_kin_cart +} CACHE_SIZE_T int1e_kin_sph(double *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 1}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +#ifdef __cplusplus +envs.f_gout = (void (*)(...))&CINTgout1e_int1e_kin; +#else envs.f_gout = &CINTgout1e_int1e_kin; +#endif envs.common_factor *= 0.5; return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 0); -} // int1e_kin_sph -CACHE_SIZE_T int1e_kin_spinor(double complex *out, FINT *dims, FINT *shls, +} +CACHE_SIZE_T int1e_kin_spinor(double *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 1}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +#ifdef __cplusplus +envs.f_gout = (void (*)(...))&CINTgout1e_int1e_kin; +#else envs.f_gout = &CINTgout1e_int1e_kin; +#endif envs.common_factor *= 0.5; return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 0); -} // int1e_kin_spinor +} ALL_CINT1E(int1e_kin) ALL_CINT1E_FORTRAN_(int1e_kin) -/* */ + void CINTgout1e_int1e_ia01p(double *gout, double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { FINT nf = envs->nf; FINT nrys_roots = envs->nrys_roots; @@ -1482,28 +1527,36 @@ FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *c FINT ng[] = {1, 2, 0, 0, 2, 1, 0, 3}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -envs.f_gout = &CINTgout1e_int1e_ia01p; +#ifdef __cplusplus +envs.f_gout = (void (*)(...))&CINTgout1e_int1e_ia01p; +#else +#endif return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 1); -} // int1e_ia01p_cart +} CACHE_SIZE_T int1e_ia01p_sph(double *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { FINT ng[] = {1, 2, 0, 0, 2, 1, 0, 3}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +#ifdef __cplusplus +envs.f_gout = (void (*)(...))&CINTgout1e_int1e_ia01p; +#else envs.f_gout = &CINTgout1e_int1e_ia01p; +#endif + return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 1); -} // int1e_ia01p_sph -CACHE_SIZE_T int1e_ia01p_spinor(double complex *out, FINT *dims, FINT *shls, +} +/*CACHE_SIZE_T int1e_ia01p_spinor(double *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { FINT ng[] = {1, 2, 0, 0, 2, 1, 0, 3}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_ia01p; return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 1); -} // int1e_ia01p_spinor +} ALL_CINT1E(int1e_ia01p) ALL_CINT1E_FORTRAN_(int1e_ia01p) -/* */ + void CINTgout1e_int1e_giao_irjxp(double *gout, double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { FINT nf = envs->nf; FINT ix, iy, iz, n; @@ -1548,7 +1601,7 @@ CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_giao_irjxp; return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 0); -} // int1e_giao_irjxp_cart +} CACHE_SIZE_T int1e_giao_irjxp_sph(double *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 3}; @@ -1556,18 +1609,18 @@ CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_giao_irjxp; return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 0); -} // int1e_giao_irjxp_sph -CACHE_SIZE_T int1e_giao_irjxp_spinor(double complex *out, FINT *dims, FINT *shls, +} +CACHE_SIZE_T int1e_giao_irjxp_spinor(double *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 3}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_giao_irjxp; return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 0); -} // int1e_giao_irjxp_spinor +} ALL_CINT1E(int1e_giao_irjxp) ALL_CINT1E_FORTRAN_(int1e_giao_irjxp) -/* */ + void CINTgout1e_int1e_cg_irxp(double *gout, double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { FINT nf = envs->nf; FINT ix, iy, iz, n; @@ -1616,7 +1669,7 @@ CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_cg_irxp; return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 0); -} // int1e_cg_irxp_cart +} CACHE_SIZE_T int1e_cg_irxp_sph(double *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 3}; @@ -1624,18 +1677,18 @@ CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_cg_irxp; return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 0); -} // int1e_cg_irxp_sph -CACHE_SIZE_T int1e_cg_irxp_spinor(double complex *out, FINT *dims, FINT *shls, +} +CACHE_SIZE_T int1e_cg_irxp_spinor(double *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 3}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_cg_irxp; return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 0); -} // int1e_cg_irxp_spinor +} */ ALL_CINT1E(int1e_cg_irxp) ALL_CINT1E_FORTRAN_(int1e_cg_irxp) -/* */ + void CINTgout1e_int1e_giao_a11part(double *gout, double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { FINT nf = envs->nf; FINT nrys_roots = envs->nrys_roots; @@ -1696,31 +1749,43 @@ FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *c FINT ng[] = {1, 2, 0, 0, 2, 1, 0, 9}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +#ifdef __cplusplus +envs.f_gout = (void (*)(...))&CINTgout1e_int1e_giao_a11part; +#else envs.f_gout = &CINTgout1e_int1e_giao_a11part; +#endif envs.common_factor *= -0.5; return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 1); -} // int1e_giao_a11part_cart +} CACHE_SIZE_T int1e_giao_a11part_sph(double *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { FINT ng[] = {1, 2, 0, 0, 2, 1, 0, 9}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +#ifdef __cplusplus +envs.f_gout = (void (*)(...))&CINTgout1e_int1e_giao_a11part; +#else envs.f_gout = &CINTgout1e_int1e_giao_a11part; +#endif envs.common_factor *= -0.5; return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 1); -} // int1e_giao_a11part_sph -CACHE_SIZE_T int1e_giao_a11part_spinor(double complex *out, FINT *dims, FINT *shls, +} +CACHE_SIZE_T int1e_giao_a11part_spinor(double *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { FINT ng[] = {1, 2, 0, 0, 2, 1, 0, 9}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +#ifdef __cplusplus +envs.f_gout = (void (*)(...))&CINTgout1e_int1e_giao_a11part; +#else envs.f_gout = &CINTgout1e_int1e_giao_a11part; +#endif envs.common_factor *= -0.5; return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 1); -} // int1e_giao_a11part_spinor +} ALL_CINT1E(int1e_giao_a11part) ALL_CINT1E_FORTRAN_(int1e_giao_a11part) -/* */ + void CINTgout1e_int1e_cg_a11part(double *gout, double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { FINT nf = envs->nf; FINT nrys_roots = envs->nrys_roots; @@ -1785,31 +1850,43 @@ FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *c FINT ng[] = {1, 2, 0, 0, 2, 1, 0, 9}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +#ifdef __cplusplus +envs.f_gout = (void (*)(...))&CINTgout1e_int1e_cg_a11part; +#else envs.f_gout = &CINTgout1e_int1e_cg_a11part; +#endif envs.common_factor *= -0.5; return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 1); -} // int1e_cg_a11part_cart +} CACHE_SIZE_T int1e_cg_a11part_sph(double *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { FINT ng[] = {1, 2, 0, 0, 2, 1, 0, 9}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +#ifdef __cplusplus +envs.f_gout = (void (*)(...))&CINTgout1e_int1e_cg_a11part; +#else envs.f_gout = &CINTgout1e_int1e_cg_a11part; +#endif envs.common_factor *= -0.5; return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 1); -} // int1e_cg_a11part_sph -CACHE_SIZE_T int1e_cg_a11part_spinor(double complex *out, FINT *dims, FINT *shls, +} +CACHE_SIZE_T int1e_cg_a11part_spinor(double *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { FINT ng[] = {1, 2, 0, 0, 2, 1, 0, 9}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +#ifdef __cplusplus +envs.f_gout = (void (*)(...))&CINTgout1e_int1e_cg_a11part; +#else envs.f_gout = &CINTgout1e_int1e_cg_a11part; +#endif envs.common_factor *= -0.5; return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 1); -} // int1e_cg_a11part_spinor +} ALL_CINT1E(int1e_cg_a11part) ALL_CINT1E_FORTRAN_(int1e_cg_a11part) -/* */ + void CINTgout1e_int1e_a01gp(double *gout, double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { FINT nf = envs->nf; FINT nrys_roots = envs->nrys_roots; @@ -1903,7 +1980,11 @@ FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *c FINT ng[] = {2, 2, 0, 0, 3, 1, 0, 9}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +#ifdef __cplusplus +envs.f_gout = (void (*)(...))&CINTgout1e_int1e_a01gp; +#else envs.f_gout = &CINTgout1e_int1e_a01gp; +#endif envs.common_factor *= 0.5; if (out != NULL && envs.shls[0] == envs.shls[1]) { FINT i, nout; @@ -1918,13 +1999,17 @@ for (i = 0; i < envs.ncomp_e1 * envs.ncomp_tensor; i++) { c2s_dset0(out+nout*i, dims, counts); } return 0; } return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 1); -} // int1e_a01gp_cart +} CACHE_SIZE_T int1e_a01gp_sph(double *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { FINT ng[] = {2, 2, 0, 0, 3, 1, 0, 9}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +#ifdef __cplusplus +envs.f_gout = (void (*)(...))&CINTgout1e_int1e_a01gp; +#else envs.f_gout = &CINTgout1e_int1e_a01gp; +#endif envs.common_factor *= 0.5; if (out != NULL && envs.shls[0] == envs.shls[1]) { FINT i, nout; @@ -1939,13 +2024,17 @@ for (i = 0; i < envs.ncomp_e1 * envs.ncomp_tensor; i++) { c2s_dset0(out+nout*i, dims, counts); } return 0; } return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 1); -} // int1e_a01gp_sph -CACHE_SIZE_T int1e_a01gp_spinor(double complex *out, FINT *dims, FINT *shls, +} +CACHE_SIZE_T int1e_a01gp_spinor(double *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { FINT ng[] = {2, 2, 0, 0, 3, 1, 0, 9}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +#ifdef __cplusplus +envs.f_gout = (void (*)(...))&CINTgout1e_int1e_a01gp; +#else envs.f_gout = &CINTgout1e_int1e_a01gp; +#endif envs.common_factor *= 0.5; if (out != NULL && envs.shls[0] == envs.shls[1]) { FINT i, nout; @@ -1960,10 +2049,10 @@ for (i = 0; i < envs.ncomp_tensor; i++) { c2s_zset0(out+nout*i, dims, counts); } return 0; } return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 1); -} // int1e_a01gp_spinor +} ALL_CINT1E(int1e_a01gp) ALL_CINT1E_FORTRAN_(int1e_a01gp) -/* */ + void CINTgout1e_int1e_igkin(double *gout, double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { FINT nf = envs->nf; FINT ix, iy, iz, n; @@ -2034,6 +2123,7 @@ void int1e_igkin_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT FINT ng[] = {1, 2, 0, 0, 3, 1, 1, 3}; CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); } +/* CACHE_SIZE_T int1e_igkin_cart(double *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { FINT ng[] = {1, 2, 0, 0, 3, 1, 1, 3}; @@ -2054,7 +2144,7 @@ for (i = 0; i < envs.ncomp_e1 * envs.ncomp_tensor; i++) { c2s_dset0(out+nout*i, dims, counts); } return 0; } return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 0); -} // int1e_igkin_cart +} CACHE_SIZE_T int1e_igkin_sph(double *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { FINT ng[] = {1, 2, 0, 0, 3, 1, 1, 3}; @@ -2075,8 +2165,8 @@ for (i = 0; i < envs.ncomp_e1 * envs.ncomp_tensor; i++) { c2s_dset0(out+nout*i, dims, counts); } return 0; } return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 0); -} // int1e_igkin_sph -CACHE_SIZE_T int1e_igkin_spinor(double complex *out, FINT *dims, FINT *shls, +} +CACHE_SIZE_T int1e_igkin_spinor(double *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { FINT ng[] = {1, 2, 0, 0, 3, 1, 1, 3}; CINTEnvVars envs; @@ -2096,10 +2186,10 @@ for (i = 0; i < envs.ncomp_tensor; i++) { c2s_zset0(out+nout*i, dims, counts); } return 0; } return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 0); -} // int1e_igkin_spinor +} ALL_CINT1E(int1e_igkin) ALL_CINT1E_FORTRAN_(int1e_igkin) -/* */ + void CINTgout1e_int1e_igovlp(double *gout, double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { FINT nf = envs->nf; FINT ix, iy, iz, n; @@ -2154,7 +2244,7 @@ for (i = 0; i < envs.ncomp_e1 * envs.ncomp_tensor; i++) { c2s_dset0(out+nout*i, dims, counts); } return 0; } return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 0); -} // int1e_igovlp_cart +} CACHE_SIZE_T int1e_igovlp_sph(double *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { FINT ng[] = {1, 0, 0, 0, 1, 1, 1, 3}; @@ -2175,8 +2265,8 @@ for (i = 0; i < envs.ncomp_e1 * envs.ncomp_tensor; i++) { c2s_dset0(out+nout*i, dims, counts); } return 0; } return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 0); -} // int1e_igovlp_sph -CACHE_SIZE_T int1e_igovlp_spinor(double complex *out, FINT *dims, FINT *shls, +} +CACHE_SIZE_T int1e_igovlp_spinor(double *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { FINT ng[] = {1, 0, 0, 0, 1, 1, 1, 3}; CINTEnvVars envs; @@ -2196,10 +2286,10 @@ for (i = 0; i < envs.ncomp_tensor; i++) { c2s_zset0(out+nout*i, dims, counts); } return 0; } return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 0); -} // int1e_igovlp_spinor +} ALL_CINT1E(int1e_igovlp) ALL_CINT1E_FORTRAN_(int1e_igovlp) -/* */ + void CINTgout1e_int1e_ignuc(double *gout, double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { FINT nf = envs->nf; FINT nrys_roots = envs->nrys_roots; @@ -2258,7 +2348,7 @@ for (i = 0; i < envs.ncomp_e1 * envs.ncomp_tensor; i++) { c2s_dset0(out+nout*i, dims, counts); } return 0; } return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 2); -} // int1e_ignuc_cart +} CACHE_SIZE_T int1e_ignuc_sph(double *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { FINT ng[] = {1, 0, 0, 0, 1, 1, 0, 3}; @@ -2279,8 +2369,8 @@ for (i = 0; i < envs.ncomp_e1 * envs.ncomp_tensor; i++) { c2s_dset0(out+nout*i, dims, counts); } return 0; } return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 2); -} // int1e_ignuc_sph -CACHE_SIZE_T int1e_ignuc_spinor(double complex *out, FINT *dims, FINT *shls, +} +CACHE_SIZE_T int1e_ignuc_spinor(double *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { FINT ng[] = {1, 0, 0, 0, 1, 1, 0, 3}; CINTEnvVars envs; @@ -2300,10 +2390,10 @@ for (i = 0; i < envs.ncomp_tensor; i++) { c2s_zset0(out+nout*i, dims, counts); } return 0; } return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 2); -} // int1e_ignuc_spinor +} ALL_CINT1E(int1e_ignuc) ALL_CINT1E_FORTRAN_(int1e_ignuc) -/* */ + void CINTgout1e_int1e_pnucp(double *gout, double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { FINT nf = envs->nf; FINT nrys_roots = envs->nrys_roots; @@ -2348,7 +2438,7 @@ CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_pnucp; return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 2); -} // int1e_pnucp_cart +} CACHE_SIZE_T int1e_pnucp_sph(double *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { FINT ng[] = {1, 1, 0, 0, 2, 1, 0, 1}; @@ -2356,18 +2446,18 @@ CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_pnucp; return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 2); -} // int1e_pnucp_sph -CACHE_SIZE_T int1e_pnucp_spinor(double complex *out, FINT *dims, FINT *shls, +} +CACHE_SIZE_T int1e_pnucp_spinor(double *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { FINT ng[] = {1, 1, 0, 0, 2, 1, 0, 1}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_pnucp; return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 2); -} // int1e_pnucp_spinor +} ALL_CINT1E(int1e_pnucp) ALL_CINT1E_FORTRAN_(int1e_pnucp) -/* */ + void CINTgout1e_int1e_z(double *gout, double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { FINT nf = envs->nf; FINT ix, iy, iz, n; @@ -2402,7 +2492,7 @@ CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_z; return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 0); -} // int1e_z_cart +} CACHE_SIZE_T int1e_z_sph(double *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { FINT ng[] = {0, 1, 0, 0, 1, 1, 1, 1}; @@ -2410,18 +2500,18 @@ CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_z; return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 0); -} // int1e_z_sph -CACHE_SIZE_T int1e_z_spinor(double complex *out, FINT *dims, FINT *shls, +} +CACHE_SIZE_T int1e_z_spinor(double *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { FINT ng[] = {0, 1, 0, 0, 1, 1, 1, 1}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_z; return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 0); -} // int1e_z_spinor +} ALL_CINT1E(int1e_z) ALL_CINT1E_FORTRAN_(int1e_z) -/* */ + void CINTgout1e_int1e_zz(double *gout, double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { FINT nf = envs->nf; FINT ix, iy, iz, n; @@ -2466,7 +2556,7 @@ CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_zz; return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 0); -} // int1e_zz_cart +} CACHE_SIZE_T int1e_zz_sph(double *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 1}; @@ -2474,18 +2564,18 @@ CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_zz; return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 0); -} // int1e_zz_sph -CACHE_SIZE_T int1e_zz_spinor(double complex *out, FINT *dims, FINT *shls, +} +CACHE_SIZE_T int1e_zz_spinor(double *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 1}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_zz; return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 0); -} // int1e_zz_spinor +} ALL_CINT1E(int1e_zz) ALL_CINT1E_FORTRAN_(int1e_zz) -/* */ + void CINTgout1e_int1e_r(double *gout, double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { FINT nf = envs->nf; FINT ix, iy, iz, n; @@ -2524,7 +2614,7 @@ CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_r; return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 0); -} // int1e_r_cart +} CACHE_SIZE_T int1e_r_sph(double *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { FINT ng[] = {0, 1, 0, 0, 1, 1, 1, 3}; @@ -2532,18 +2622,18 @@ CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_r; return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 0); -} // int1e_r_sph -CACHE_SIZE_T int1e_r_spinor(double complex *out, FINT *dims, FINT *shls, +} +CACHE_SIZE_T int1e_r_spinor(double *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { FINT ng[] = {0, 1, 0, 0, 1, 1, 1, 3}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_r; return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 0); -} // int1e_r_spinor +} ALL_CINT1E(int1e_r) ALL_CINT1E_FORTRAN_(int1e_r) -/* */ + void CINTgout1e_int1e_r2(double *gout, double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { FINT nf = envs->nf; FINT ix, iy, iz, n; @@ -2588,7 +2678,7 @@ CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_r2; return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 0); -} // int1e_r2_cart +} CACHE_SIZE_T int1e_r2_sph(double *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 1}; @@ -2596,18 +2686,18 @@ CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_r2; return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 0); -} // int1e_r2_sph -CACHE_SIZE_T int1e_r2_spinor(double complex *out, FINT *dims, FINT *shls, +} +CACHE_SIZE_T int1e_r2_spinor(double *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 1}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_r2; return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 0); -} // int1e_r2_spinor +} ALL_CINT1E(int1e_r2) ALL_CINT1E_FORTRAN_(int1e_r2) -/* */ + void CINTgout1e_int1e_r4(double *gout, double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { FINT nf = envs->nf; FINT ix, iy, iz, n; @@ -2748,7 +2838,7 @@ CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_r4; return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 0); -} // int1e_r4_cart +} CACHE_SIZE_T int1e_r4_sph(double *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { FINT ng[] = {0, 4, 0, 0, 4, 1, 1, 1}; @@ -2756,18 +2846,18 @@ CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_r4; return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 0); -} // int1e_r4_sph -CACHE_SIZE_T int1e_r4_spinor(double complex *out, FINT *dims, FINT *shls, +} +CACHE_SIZE_T int1e_r4_spinor(double *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { FINT ng[] = {0, 4, 0, 0, 4, 1, 1, 1}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_r4; return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 0); -} // int1e_r4_spinor +} ALL_CINT1E(int1e_r4) ALL_CINT1E_FORTRAN_(int1e_r4) -/* */ + void CINTgout1e_int1e_rr(double *gout, double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { FINT nf = envs->nf; FINT ix, iy, iz, n; @@ -2828,7 +2918,7 @@ CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_rr; return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 0); -} // int1e_rr_cart +} CACHE_SIZE_T int1e_rr_sph(double *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 9}; @@ -2836,18 +2926,18 @@ CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_rr; return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 0); -} // int1e_rr_sph -CACHE_SIZE_T int1e_rr_spinor(double complex *out, FINT *dims, FINT *shls, +} +CACHE_SIZE_T int1e_rr_spinor(double *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 9}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_rr; return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 0); -} // int1e_rr_spinor +} ALL_CINT1E(int1e_rr) ALL_CINT1E_FORTRAN_(int1e_rr) -/* */ + void CINTgout1e_int1e_rrr(double *gout, double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { FINT nf = envs->nf; FINT ix, iy, iz, n; @@ -2970,7 +3060,7 @@ CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_rrr; return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 0); -} // int1e_rrr_cart +} CACHE_SIZE_T int1e_rrr_sph(double *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { FINT ng[] = {0, 3, 0, 0, 3, 1, 1, 27}; @@ -2978,18 +3068,18 @@ CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_rrr; return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 0); -} // int1e_rrr_sph -CACHE_SIZE_T int1e_rrr_spinor(double complex *out, FINT *dims, FINT *shls, +} +CACHE_SIZE_T int1e_rrr_spinor(double *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { FINT ng[] = {0, 3, 0, 0, 3, 1, 1, 27}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_rrr; return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 0); -} // int1e_rrr_spinor +} ALL_CINT1E(int1e_rrr) ALL_CINT1E_FORTRAN_(int1e_rrr) -/* */ + void CINTgout1e_int1e_rrrr(double *gout, double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { FINT nf = envs->nf; FINT ix, iy, iz, n; @@ -3290,7 +3380,7 @@ CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_rrrr; return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 0); -} // int1e_rrrr_cart +} CACHE_SIZE_T int1e_rrrr_sph(double *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { FINT ng[] = {0, 4, 0, 0, 4, 1, 1, 81}; @@ -3298,18 +3388,18 @@ CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_rrrr; return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 0); -} // int1e_rrrr_sph -CACHE_SIZE_T int1e_rrrr_spinor(double complex *out, FINT *dims, FINT *shls, +} +CACHE_SIZE_T int1e_rrrr_spinor(double *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { FINT ng[] = {0, 4, 0, 0, 4, 1, 1, 81}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_rrrr; return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 0); -} // int1e_rrrr_spinor +} ALL_CINT1E(int1e_rrrr) ALL_CINT1E_FORTRAN_(int1e_rrrr) -/* */ + void CINTgout1e_int1e_z_origj(double *gout, double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { FINT nf = envs->nf; FINT ix, iy, iz, n; @@ -3340,7 +3430,7 @@ CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_z_origj; return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 0); -} // int1e_z_origj_cart +} CACHE_SIZE_T int1e_z_origj_sph(double *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { FINT ng[] = {0, 1, 0, 0, 1, 1, 1, 1}; @@ -3348,18 +3438,18 @@ CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_z_origj; return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 0); -} // int1e_z_origj_sph -CACHE_SIZE_T int1e_z_origj_spinor(double complex *out, FINT *dims, FINT *shls, +} +CACHE_SIZE_T int1e_z_origj_spinor(double *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { FINT ng[] = {0, 1, 0, 0, 1, 1, 1, 1}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_z_origj; return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 0); -} // int1e_z_origj_spinor +} ALL_CINT1E(int1e_z_origj) ALL_CINT1E_FORTRAN_(int1e_z_origj) -/* */ + void CINTgout1e_int1e_zz_origj(double *gout, double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { FINT nf = envs->nf; FINT ix, iy, iz, n; @@ -3400,7 +3490,7 @@ CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_zz_origj; return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 0); -} // int1e_zz_origj_cart +} CACHE_SIZE_T int1e_zz_origj_sph(double *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 1}; @@ -3408,18 +3498,18 @@ CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_zz_origj; return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 0); -} // int1e_zz_origj_sph -CACHE_SIZE_T int1e_zz_origj_spinor(double complex *out, FINT *dims, FINT *shls, +} +CACHE_SIZE_T int1e_zz_origj_spinor(double *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 1}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_zz_origj; return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 0); -} // int1e_zz_origj_spinor +} ALL_CINT1E(int1e_zz_origj) ALL_CINT1E_FORTRAN_(int1e_zz_origj) -/* */ + void CINTgout1e_int1e_r_origj(double *gout, double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { FINT nf = envs->nf; FINT ix, iy, iz, n; @@ -3454,7 +3544,7 @@ CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_r_origj; return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 0); -} // int1e_r_origj_cart +} CACHE_SIZE_T int1e_r_origj_sph(double *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { FINT ng[] = {0, 1, 0, 0, 1, 1, 1, 3}; @@ -3462,18 +3552,18 @@ CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_r_origj; return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 0); -} // int1e_r_origj_sph -CACHE_SIZE_T int1e_r_origj_spinor(double complex *out, FINT *dims, FINT *shls, +} +CACHE_SIZE_T int1e_r_origj_spinor(double *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { FINT ng[] = {0, 1, 0, 0, 1, 1, 1, 3}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_r_origj; return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 0); -} // int1e_r_origj_spinor +} ALL_CINT1E(int1e_r_origj) ALL_CINT1E_FORTRAN_(int1e_r_origj) -/* */ + void CINTgout1e_int1e_rr_origj(double *gout, double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { FINT nf = envs->nf; FINT ix, iy, iz, n; @@ -3530,7 +3620,7 @@ CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_rr_origj; return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 0); -} // int1e_rr_origj_cart +} CACHE_SIZE_T int1e_rr_origj_sph(double *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 9}; @@ -3538,18 +3628,18 @@ CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_rr_origj; return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 0); -} // int1e_rr_origj_sph -CACHE_SIZE_T int1e_rr_origj_spinor(double complex *out, FINT *dims, FINT *shls, +} +CACHE_SIZE_T int1e_rr_origj_spinor(double *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 9}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_rr_origj; return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 0); -} // int1e_rr_origj_spinor +} ALL_CINT1E(int1e_rr_origj) ALL_CINT1E_FORTRAN_(int1e_rr_origj) -/* */ + void CINTgout1e_int1e_r2_origj(double *gout, double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { FINT nf = envs->nf; FINT ix, iy, iz, n; @@ -3590,7 +3680,7 @@ CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_r2_origj; return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 0); -} // int1e_r2_origj_cart +} CACHE_SIZE_T int1e_r2_origj_sph(double *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 1}; @@ -3598,18 +3688,18 @@ CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_r2_origj; return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 0); -} // int1e_r2_origj_sph -CACHE_SIZE_T int1e_r2_origj_spinor(double complex *out, FINT *dims, FINT *shls, +} +CACHE_SIZE_T int1e_r2_origj_spinor(double *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 1}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_r2_origj; return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 0); -} // int1e_r2_origj_spinor +} ALL_CINT1E(int1e_r2_origj) ALL_CINT1E_FORTRAN_(int1e_r2_origj) -/* */ + void CINTgout1e_int1e_r4_origj(double *gout, double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { FINT nf = envs->nf; FINT ix, iy, iz, n; @@ -3746,7 +3836,7 @@ CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_r4_origj; return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 0); -} // int1e_r4_origj_cart +} CACHE_SIZE_T int1e_r4_origj_sph(double *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { FINT ng[] = {0, 4, 0, 0, 4, 1, 1, 1}; @@ -3754,18 +3844,18 @@ CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_r4_origj; return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 0); -} // int1e_r4_origj_sph -CACHE_SIZE_T int1e_r4_origj_spinor(double complex *out, FINT *dims, FINT *shls, +} +CACHE_SIZE_T int1e_r4_origj_spinor(double *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { FINT ng[] = {0, 4, 0, 0, 4, 1, 1, 1}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_r4_origj; return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 0); -} // int1e_r4_origj_spinor +} ALL_CINT1E(int1e_r4_origj) ALL_CINT1E_FORTRAN_(int1e_r4_origj) -/*

*/ + void CINTgout1e_int1e_p4(double *gout, double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { FINT nf = envs->nf; FINT ix, iy, iz, n; @@ -3902,7 +3992,7 @@ CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_p4; return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 0); -} // int1e_p4_cart +} CACHE_SIZE_T int1e_p4_sph(double *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { FINT ng[] = {2, 2, 0, 0, 4, 1, 1, 1}; @@ -3910,18 +4000,18 @@ CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_p4; return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 0); -} // int1e_p4_sph -CACHE_SIZE_T int1e_p4_spinor(double complex *out, FINT *dims, FINT *shls, +} +CACHE_SIZE_T int1e_p4_spinor(double *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { FINT ng[] = {2, 2, 0, 0, 4, 1, 1, 1}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_p4; return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 0); -} // int1e_p4_spinor +} ALL_CINT1E(int1e_p4) ALL_CINT1E_FORTRAN_(int1e_p4) -/* */ + void CINTgout1e_int1e_prinvp(double *gout, double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { FINT nf = envs->nf; FINT nrys_roots = envs->nrys_roots; @@ -3966,7 +4056,7 @@ CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_prinvp; return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 1); -} // int1e_prinvp_cart +} CACHE_SIZE_T int1e_prinvp_sph(double *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { FINT ng[] = {1, 1, 0, 0, 2, 1, 0, 1}; @@ -3974,18 +4064,18 @@ CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_prinvp; return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 1); -} // int1e_prinvp_sph -CACHE_SIZE_T int1e_prinvp_spinor(double complex *out, FINT *dims, FINT *shls, +} +CACHE_SIZE_T int1e_prinvp_spinor(double *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { FINT ng[] = {1, 1, 0, 0, 2, 1, 0, 1}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_prinvp; return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 1); -} // int1e_prinvp_spinor +} ALL_CINT1E(int1e_prinvp) ALL_CINT1E_FORTRAN_(int1e_prinvp) -/* */ + void CINTgout1e_int1e_prinvxp(double *gout, double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { FINT nf = envs->nf; FINT nrys_roots = envs->nrys_roots; @@ -4034,7 +4124,7 @@ CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_prinvxp; return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 1); -} // int1e_prinvxp_cart +} CACHE_SIZE_T int1e_prinvxp_sph(double *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { FINT ng[] = {1, 1, 0, 0, 2, 1, 0, 3}; @@ -4042,18 +4132,18 @@ CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_prinvxp; return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 1); -} // int1e_prinvxp_sph -CACHE_SIZE_T int1e_prinvxp_spinor(double complex *out, FINT *dims, FINT *shls, +} +CACHE_SIZE_T int1e_prinvxp_spinor(double *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { FINT ng[] = {1, 1, 0, 0, 2, 1, 0, 3}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_prinvxp; return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 1); -} // int1e_prinvxp_spinor +} ALL_CINT1E(int1e_prinvxp) ALL_CINT1E_FORTRAN_(int1e_prinvxp) -/* */ + void CINTgout1e_int1e_pnucxp(double *gout, double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { FINT nf = envs->nf; FINT nrys_roots = envs->nrys_roots; @@ -4102,7 +4192,7 @@ CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_pnucxp; return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 2); -} // int1e_pnucxp_cart +} CACHE_SIZE_T int1e_pnucxp_sph(double *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { FINT ng[] = {1, 1, 0, 0, 2, 1, 0, 3}; @@ -4110,18 +4200,18 @@ CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_pnucxp; return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 2); -} // int1e_pnucxp_sph -CACHE_SIZE_T int1e_pnucxp_spinor(double complex *out, FINT *dims, FINT *shls, +} +CACHE_SIZE_T int1e_pnucxp_spinor(double *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { FINT ng[] = {1, 1, 0, 0, 2, 1, 0, 3}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_pnucxp; return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 2); -} // int1e_pnucxp_spinor +} ALL_CINT1E(int1e_pnucxp) ALL_CINT1E_FORTRAN_(int1e_pnucxp) -/* */ + void CINTgout1e_int1e_irp(double *gout, double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { FINT nf = envs->nf; FINT ix, iy, iz, n; @@ -4182,7 +4272,7 @@ CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_irp; return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 0); -} // int1e_irp_cart +} CACHE_SIZE_T int1e_irp_sph(double *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 9}; @@ -4190,18 +4280,18 @@ CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_irp; return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 0); -} // int1e_irp_sph -CACHE_SIZE_T int1e_irp_spinor(double complex *out, FINT *dims, FINT *shls, +} +CACHE_SIZE_T int1e_irp_spinor(double *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 9}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_irp; return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 0); -} // int1e_irp_spinor +} ALL_CINT1E(int1e_irp) ALL_CINT1E_FORTRAN_(int1e_irp) -/* */ + void CINTgout1e_int1e_irrp(double *gout, double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { FINT nf = envs->nf; FINT ix, iy, iz, n; @@ -4324,7 +4414,7 @@ CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_irrp; return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 0); -} // int1e_irrp_cart +} CACHE_SIZE_T int1e_irrp_sph(double *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { FINT ng[] = {0, 3, 0, 0, 3, 1, 1, 27}; @@ -4332,18 +4422,18 @@ CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_irrp; return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 0); -} // int1e_irrp_sph -CACHE_SIZE_T int1e_irrp_spinor(double complex *out, FINT *dims, FINT *shls, +} +CACHE_SIZE_T int1e_irrp_spinor(double *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { FINT ng[] = {0, 3, 0, 0, 3, 1, 1, 27}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_irrp; return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 0); -} // int1e_irrp_spinor +} ALL_CINT1E(int1e_irrp) ALL_CINT1E_FORTRAN_(int1e_irrp) -/* */ + void CINTgout1e_int1e_irpr(double *gout, double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { FINT nf = envs->nf; FINT ix, iy, iz, n; @@ -4466,7 +4556,7 @@ CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_irpr; return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 0); -} // int1e_irpr_cart +} CACHE_SIZE_T int1e_irpr_sph(double *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { FINT ng[] = {0, 3, 0, 0, 3, 1, 1, 27}; @@ -4474,18 +4564,18 @@ CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_irpr; return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 0); -} // int1e_irpr_sph -CACHE_SIZE_T int1e_irpr_spinor(double complex *out, FINT *dims, FINT *shls, +} +CACHE_SIZE_T int1e_irpr_spinor(double *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { FINT ng[] = {0, 3, 0, 0, 3, 1, 1, 27}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_irpr; return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 0); -} // int1e_irpr_spinor +} ALL_CINT1E(int1e_irpr) ALL_CINT1E_FORTRAN_(int1e_irpr) -/* */ + void CINTgout1e_int1e_ggovlp(double *gout, double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { FINT nf = envs->nf; FINT ix, iy, iz, n; @@ -4556,7 +4646,7 @@ CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_ggovlp; envs.common_factor *= 0.25; return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 0); -} // int1e_ggovlp_cart +} CACHE_SIZE_T int1e_ggovlp_sph(double *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 9}; @@ -4565,8 +4655,8 @@ CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_ggovlp; envs.common_factor *= 0.25; return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 0); -} // int1e_ggovlp_sph -CACHE_SIZE_T int1e_ggovlp_spinor(double complex *out, FINT *dims, FINT *shls, +} +CACHE_SIZE_T int1e_ggovlp_spinor(double *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 9}; CINTEnvVars envs; @@ -4574,10 +4664,10 @@ CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_ggovlp; envs.common_factor *= 0.25; return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 0); -} // int1e_ggovlp_spinor +} ALL_CINT1E(int1e_ggovlp) ALL_CINT1E_FORTRAN_(int1e_ggovlp) -/* */ + void CINTgout1e_int1e_ggkin(double *gout, double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { FINT nf = envs->nf; FINT ix, iy, iz, n; @@ -4744,7 +4834,7 @@ CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_ggkin; envs.common_factor *= 0.125; return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 0); -} // int1e_ggkin_cart +} CACHE_SIZE_T int1e_ggkin_sph(double *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { FINT ng[] = {0, 4, 0, 0, 4, 1, 1, 9}; @@ -4753,8 +4843,8 @@ CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_ggkin; envs.common_factor *= 0.125; return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 0); -} // int1e_ggkin_sph -CACHE_SIZE_T int1e_ggkin_spinor(double complex *out, FINT *dims, FINT *shls, +} +CACHE_SIZE_T int1e_ggkin_spinor(double *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { FINT ng[] = {0, 4, 0, 0, 4, 1, 1, 9}; CINTEnvVars envs; @@ -4762,10 +4852,10 @@ CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_ggkin; envs.common_factor *= 0.125; return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 0); -} // int1e_ggkin_spinor +} ALL_CINT1E(int1e_ggkin) ALL_CINT1E_FORTRAN_(int1e_ggkin) -/* */ + void CINTgout1e_int1e_ggnuc(double *gout, double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { FINT nf = envs->nf; FINT nrys_roots = envs->nrys_roots; @@ -4840,7 +4930,7 @@ CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_ggnuc; envs.common_factor *= 0.25; return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 2); -} // int1e_ggnuc_cart +} CACHE_SIZE_T int1e_ggnuc_sph(double *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { FINT ng[] = {0, 2, 0, 0, 2, 1, 0, 9}; @@ -4849,8 +4939,8 @@ CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_ggnuc; envs.common_factor *= 0.25; return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 2); -} // int1e_ggnuc_sph -CACHE_SIZE_T int1e_ggnuc_spinor(double complex *out, FINT *dims, FINT *shls, +} +CACHE_SIZE_T int1e_ggnuc_spinor(double *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { FINT ng[] = {0, 2, 0, 0, 2, 1, 0, 9}; CINTEnvVars envs; @@ -4858,10 +4948,10 @@ CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_ggnuc; envs.common_factor *= 0.25; return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 2); -} // int1e_ggnuc_spinor +} ALL_CINT1E(int1e_ggnuc) ALL_CINT1E_FORTRAN_(int1e_ggnuc) -/* */ + void CINTgout1e_int1e_grjxp(double *gout, double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { FINT nf = envs->nf; FINT ix, iy, iz, n; @@ -4952,7 +5042,7 @@ CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_grjxp; envs.common_factor *= 0.5; return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 0); -} // int1e_grjxp_cart +} CACHE_SIZE_T int1e_grjxp_sph(double *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { FINT ng[] = {0, 3, 0, 0, 3, 1, 1, 9}; @@ -4961,8 +5051,8 @@ CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_grjxp; envs.common_factor *= 0.5; return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 0); -} // int1e_grjxp_sph -CACHE_SIZE_T int1e_grjxp_spinor(double complex *out, FINT *dims, FINT *shls, +} +CACHE_SIZE_T int1e_grjxp_spinor(double *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { FINT ng[] = {0, 3, 0, 0, 3, 1, 1, 9}; CINTEnvVars envs; @@ -4970,10 +5060,10 @@ CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_grjxp; envs.common_factor *= 0.5; return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 0); -} // int1e_grjxp_spinor +} ALL_CINT1E(int1e_grjxp) ALL_CINT1E_FORTRAN_(int1e_grjxp) -/* */ + void CINTgout1e_int1e_rinv(double *gout, double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { FINT nf = envs->nf; FINT nrys_roots = envs->nrys_roots; @@ -5004,7 +5094,7 @@ CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_rinv; return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 1); -} // int1e_rinv_cart +} CACHE_SIZE_T int1e_rinv_sph(double *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { FINT ng[] = {0, 0, 0, 0, 0, 1, 0, 1}; @@ -5012,18 +5102,18 @@ CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_rinv; return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 1); -} // int1e_rinv_sph -CACHE_SIZE_T int1e_rinv_spinor(double complex *out, FINT *dims, FINT *shls, +} +CACHE_SIZE_T int1e_rinv_spinor(double *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { FINT ng[] = {0, 0, 0, 0, 0, 1, 0, 1}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_rinv; return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 1); -} // int1e_rinv_spinor +} ALL_CINT1E(int1e_rinv) ALL_CINT1E_FORTRAN_(int1e_rinv) -/* */ + void CINTgout1e_int1e_drinv(double *gout, double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { FINT nf = envs->nf; FINT nrys_roots = envs->nrys_roots; @@ -5065,7 +5155,7 @@ CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_drinv; return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 1); -} // int1e_drinv_cart +} CACHE_SIZE_T int1e_drinv_sph(double *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { FINT ng[] = {1, 1, 0, 0, 1, 1, 0, 3}; @@ -5073,29 +5163,26 @@ CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_drinv; return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 1); -} // int1e_drinv_sph -CACHE_SIZE_T int1e_drinv_spinor(double complex *out, FINT *dims, FINT *shls, +} +CACHE_SIZE_T int1e_drinv_spinor(double *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { FINT ng[] = {1, 1, 0, 0, 1, 1, 0, 3}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_drinv; return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 1); -} // int1e_drinv_spinor +} ALL_CINT1E(int1e_drinv) ALL_CINT1E_FORTRAN_(int1e_drinv) -// grad1.c -/* - * Copyright (C) 2013- Qiming Sun - * Description: code generated by gen-code.cl - */ + + #include -#include +//#include -/* */ -void CINTgout1e_int1e_ipovlp(double *gout, double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { + +*/void CINTgout1e_int1e_ipovlp(double *gout, double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { FINT nf = envs->nf; FINT ix, iy, iz, n; double *g0 = g; @@ -5118,7 +5205,7 @@ gout[n*3+0] += + s[0]; gout[n*3+1] += + s[1]; gout[n*3+2] += + s[2]; }}} -void int1e_ipovlp_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) { +/*void int1e_ipovlp_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) { FINT ng[] = {1, 0, 0, 0, 1, 1, 1, 3}; CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); } @@ -5129,26 +5216,31 @@ CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_ipovlp; return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 0); -} // int1e_ipovlp_cart +} +*/ CACHE_SIZE_T int1e_ipovlp_sph(double *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { FINT ng[] = {1, 0, 0, 0, 1, 1, 1, 3}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +#ifdef __cplusplus +envs.f_gout = (void (*)(...))&CINTgout1e_int1e_ipovlp; +#else envs.f_gout = &CINTgout1e_int1e_ipovlp; +#endif return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 0); -} // int1e_ipovlp_sph -CACHE_SIZE_T int1e_ipovlp_spinor(double complex *out, FINT *dims, FINT *shls, +} /* +CACHE_SIZE_T int1e_ipovlp_spinor(double *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { FINT ng[] = {1, 0, 0, 0, 1, 1, 1, 3}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_ipovlp; return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 0); -} // int1e_ipovlp_spinor +} ALL_CINT1E(int1e_ipovlp) ALL_CINT1E_FORTRAN_(int1e_ipovlp) -/* */ + void CINTgout1e_int1e_ovlpip(double *gout, double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { FINT nf = envs->nf; FINT ix, iy, iz, n; @@ -5183,7 +5275,7 @@ CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_ovlpip; return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 0); -} // int1e_ovlpip_cart +} CACHE_SIZE_T int1e_ovlpip_sph(double *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { FINT ng[] = {0, 1, 0, 0, 1, 1, 1, 3}; @@ -5191,19 +5283,19 @@ CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_ovlpip; return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 0); -} // int1e_ovlpip_sph -CACHE_SIZE_T int1e_ovlpip_spinor(double complex *out, FINT *dims, FINT *shls, +} +CACHE_SIZE_T int1e_ovlpip_spinor(double *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { FINT ng[] = {0, 1, 0, 0, 1, 1, 1, 3}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_ovlpip; return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 0); -} // int1e_ovlpip_spinor +} ALL_CINT1E(int1e_ovlpip) ALL_CINT1E_FORTRAN_(int1e_ovlpip) -/* */ -void CINTgout1e_int1e_ipkin(double *gout, double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { + +*/void CINTgout1e_int1e_ipkin(double *gout, double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { FINT nf = envs->nf; FINT ix, iy, iz, n; double *g0 = g; @@ -5261,7 +5353,7 @@ gout[n*3+2] = - s[18] - s[22] - s[26]; gout[n*3+0] += - s[0] - s[4] - s[8]; gout[n*3+1] += - s[9] - s[13] - s[17]; gout[n*3+2] += - s[18] - s[22] - s[26]; -}}} +}}}/* void int1e_ipkin_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) { FINT ng[] = {1, 2, 0, 0, 3, 1, 1, 3}; CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); @@ -5274,17 +5366,22 @@ CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_ipkin; envs.common_factor *= 0.5; return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 0); -} // int1e_ipkin_cart -CACHE_SIZE_T int1e_ipkin_sph(double *out, FINT *dims, FINT *shls, +} +*/CACHE_SIZE_T int1e_ipkin_sph(double *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { FINT ng[] = {1, 2, 0, 0, 3, 1, 1, 3}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +#ifdef __cplusplus +envs.f_gout = (void (*)(...))&CINTgout1e_int1e_ipkin; +#else envs.f_gout = &CINTgout1e_int1e_ipkin; +#endif envs.common_factor *= 0.5; return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 0); -} // int1e_ipkin_sph -CACHE_SIZE_T int1e_ipkin_spinor(double complex *out, FINT *dims, FINT *shls, +} /* +CACHE_SIZE_T int1e_ipkin_spinor(double *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { FINT ng[] = {1, 2, 0, 0, 3, 1, 1, 3}; CINTEnvVars envs; @@ -5292,10 +5389,10 @@ CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_ipkin; envs.common_factor *= 0.5; return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 0); -} // int1e_ipkin_spinor +} ALL_CINT1E(int1e_ipkin) ALL_CINT1E_FORTRAN_(int1e_ipkin) -/* */ + void CINTgout1e_int1e_kinip(double *gout, double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { FINT nf = envs->nf; FINT ix, iy, iz, n; @@ -5367,7 +5464,7 @@ CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_kinip; envs.common_factor *= 0.5; return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 0); -} // int1e_kinip_cart +} CACHE_SIZE_T int1e_kinip_sph(double *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { FINT ng[] = {0, 3, 0, 0, 3, 1, 1, 3}; @@ -5376,8 +5473,8 @@ CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_kinip; envs.common_factor *= 0.5; return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 0); -} // int1e_kinip_sph -CACHE_SIZE_T int1e_kinip_spinor(double complex *out, FINT *dims, FINT *shls, +} +CACHE_SIZE_T int1e_kinip_spinor(double *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { FINT ng[] = {0, 3, 0, 0, 3, 1, 1, 3}; CINTEnvVars envs; @@ -5385,11 +5482,11 @@ CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_kinip; envs.common_factor *= 0.5; return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 0); -} // int1e_kinip_spinor +} ALL_CINT1E(int1e_kinip) ALL_CINT1E_FORTRAN_(int1e_kinip) -/* */ -void CINTgout1e_int1e_ipnuc(double *gout, double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { + +*/void CINTgout1e_int1e_ipnuc(double *gout, double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { FINT nf = envs->nf; FINT nrys_roots = envs->nrys_roots; FINT ix, iy, iz, n, i; @@ -5415,7 +5512,7 @@ gout[n*3+2] = + s[2]; gout[n*3+0] += + s[0]; gout[n*3+1] += + s[1]; gout[n*3+2] += + s[2]; -}}} +}}}/* void int1e_ipnuc_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) { FINT ng[] = {1, 0, 0, 0, 1, 1, 0, 3}; CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); @@ -5427,27 +5524,31 @@ CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_ipnuc; return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 2); -} // int1e_ipnuc_cart -CACHE_SIZE_T int1e_ipnuc_sph(double *out, FINT *dims, FINT *shls, +} +*/CACHE_SIZE_T int1e_ipnuc_sph(double *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { FINT ng[] = {1, 0, 0, 0, 1, 1, 0, 3}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +#ifdef __cplusplus +envs.f_gout = (void (*)(...))&CINTgout1e_int1e_ipnuc; +#else envs.f_gout = &CINTgout1e_int1e_ipnuc; +#endif return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 2); -} // int1e_ipnuc_sph -CACHE_SIZE_T int1e_ipnuc_spinor(double complex *out, FINT *dims, FINT *shls, +}/* +CACHE_SIZE_T int1e_ipnuc_spinor(double *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { FINT ng[] = {1, 0, 0, 0, 1, 1, 0, 3}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_ipnuc; return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 2); -} // int1e_ipnuc_spinor +} ALL_CINT1E(int1e_ipnuc) ALL_CINT1E_FORTRAN_(int1e_ipnuc) -/* */ -void CINTgout1e_int1e_iprinv(double *gout, double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { + +*/void CINTgout1e_int1e_iprinv(double *gout, double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { FINT nf = envs->nf; FINT nrys_roots = envs->nrys_roots; FINT ix, iy, iz, n, i; @@ -5473,7 +5574,7 @@ gout[n*3+2] = + s[2]; gout[n*3+0] += + s[0]; gout[n*3+1] += + s[1]; gout[n*3+2] += + s[2]; -}}} +}}}/* void int1e_iprinv_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) { FINT ng[] = {1, 0, 0, 0, 1, 1, 0, 3}; CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); @@ -5485,26 +5586,30 @@ CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_iprinv; return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 1); -} // int1e_iprinv_cart -CACHE_SIZE_T int1e_iprinv_sph(double *out, FINT *dims, FINT *shls, +} +*/CACHE_SIZE_T int1e_iprinv_sph(double *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { FINT ng[] = {1, 0, 0, 0, 1, 1, 0, 3}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +#ifdef __cplusplus +envs.f_gout = (void (*)(...))&CINTgout1e_int1e_iprinv; +#else envs.f_gout = &CINTgout1e_int1e_iprinv; +#endif return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 1); -} // int1e_iprinv_sph -CACHE_SIZE_T int1e_iprinv_spinor(double complex *out, FINT *dims, FINT *shls, +}/* +CACHE_SIZE_T int1e_iprinv_spinor(double *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { FINT ng[] = {1, 0, 0, 0, 1, 1, 0, 3}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_iprinv; return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 1); -} // int1e_iprinv_spinor +} ALL_CINT1E(int1e_iprinv) ALL_CINT1E_FORTRAN_(int1e_iprinv) -/* */ + void CINTgout1e_int1e_ipspnucsp(double *gout, double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { FINT nf = envs->nf; FINT nrys_roots = envs->nrys_roots; @@ -5597,7 +5702,7 @@ CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_ipspnucsp; return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 2); -} // int1e_ipspnucsp_cart +} CACHE_SIZE_T int1e_ipspnucsp_sph(double *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { FINT ng[] = {2, 1, 0, 0, 3, 4, 0, 3}; @@ -5605,18 +5710,18 @@ CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_ipspnucsp; return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 2); -} // int1e_ipspnucsp_sph -CACHE_SIZE_T int1e_ipspnucsp_spinor(double complex *out, FINT *dims, FINT *shls, +} +CACHE_SIZE_T int1e_ipspnucsp_spinor(double *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { FINT ng[] = {2, 1, 0, 0, 3, 4, 0, 3}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_ipspnucsp; return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_si_1e, 2); -} // int1e_ipspnucsp_spinor +} ALL_CINT1E(int1e_ipspnucsp) ALL_CINT1E_FORTRAN_(int1e_ipspnucsp) -/* */ + void CINTgout1e_int1e_ipsprinvsp(double *gout, double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { FINT nf = envs->nf; FINT nrys_roots = envs->nrys_roots; @@ -5709,7 +5814,7 @@ CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_ipsprinvsp; return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 1); -} // int1e_ipsprinvsp_cart +} CACHE_SIZE_T int1e_ipsprinvsp_sph(double *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { FINT ng[] = {2, 1, 0, 0, 3, 4, 0, 3}; @@ -5717,18 +5822,18 @@ CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_ipsprinvsp; return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 1); -} // int1e_ipsprinvsp_sph -CACHE_SIZE_T int1e_ipsprinvsp_spinor(double complex *out, FINT *dims, FINT *shls, +} +CACHE_SIZE_T int1e_ipsprinvsp_spinor(double *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { FINT ng[] = {2, 1, 0, 0, 3, 4, 0, 3}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_ipsprinvsp; return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_si_1e, 1); -} // int1e_ipsprinvsp_spinor +} ALL_CINT1E(int1e_ipsprinvsp) ALL_CINT1E_FORTRAN_(int1e_ipsprinvsp) -/* */ + void CINTgout1e_int1e_ippnucp(double *gout, double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { FINT nf = envs->nf; FINT nrys_roots = envs->nrys_roots; @@ -5803,7 +5908,7 @@ CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_ippnucp; return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 2); -} // int1e_ippnucp_cart +} CACHE_SIZE_T int1e_ippnucp_sph(double *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { FINT ng[] = {2, 1, 0, 0, 3, 1, 0, 3}; @@ -5811,18 +5916,18 @@ CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_ippnucp; return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 2); -} // int1e_ippnucp_sph -CACHE_SIZE_T int1e_ippnucp_spinor(double complex *out, FINT *dims, FINT *shls, +} +CACHE_SIZE_T int1e_ippnucp_spinor(double *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { FINT ng[] = {2, 1, 0, 0, 3, 1, 0, 3}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_ippnucp; return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 2); -} // int1e_ippnucp_spinor +} ALL_CINT1E(int1e_ippnucp) ALL_CINT1E_FORTRAN_(int1e_ippnucp) -/* */ + void CINTgout1e_int1e_ipprinvp(double *gout, double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { FINT nf = envs->nf; FINT nrys_roots = envs->nrys_roots; @@ -5897,7 +6002,7 @@ CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_ipprinvp; return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 1); -} // int1e_ipprinvp_cart +} CACHE_SIZE_T int1e_ipprinvp_sph(double *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { FINT ng[] = {2, 1, 0, 0, 3, 1, 0, 3}; @@ -5905,29 +6010,25 @@ CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_ipprinvp; return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 1); -} // int1e_ipprinvp_sph -CACHE_SIZE_T int1e_ipprinvp_spinor(double complex *out, FINT *dims, FINT *shls, +} +CACHE_SIZE_T int1e_ipprinvp_spinor(double *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { FINT ng[] = {2, 1, 0, 0, 3, 1, 0, 3}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_ipprinvp; return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 1); -} // int1e_ipprinvp_spinor +} */ ALL_CINT1E(int1e_ipprinvp) ALL_CINT1E_FORTRAN_(int1e_ipprinvp) -// grad2.c -/* - * Copyright (C) 2013- Qiming Sun - * Description: code generated by gen-code.cl - */ + + #include -#include +//#include + -/* : i,j \in electron 1; k,l \in electron 2 - * = (NABLA i j|R12 |k l) */ void CINTgout2e_int2e_ip1(double *gout, double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { FINT nf = envs->nf; @@ -5987,29 +6088,40 @@ FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *c FINT ng[] = {1, 0, 0, 0, 1, 1, 1, 3}; CINTEnvVars envs; CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +#ifdef __cplusplus +envs.f_gout = (void (*)(...))&CINTgout2e_int2e_ip1; +#else envs.f_gout = &CINTgout2e_int2e_ip1; +#endif return CINT2e_drv(out, dims, &envs, opt, cache, &c2s_cart_2e1); -} // int2e_ip1_cart +} CACHE_SIZE_T int2e_ip1_sph(double *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { FINT ng[] = {1, 0, 0, 0, 1, 1, 1, 3}; CINTEnvVars envs; CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +#ifdef __cplusplus +envs.f_gout = (void (*)(...))&CINTgout2e_int2e_ip1; +#else envs.f_gout = &CINTgout2e_int2e_ip1; +#endif return CINT2e_drv(out, dims, &envs, opt, cache, &c2s_sph_2e1); -} // int2e_ip1_sph -CACHE_SIZE_T int2e_ip1_spinor(double complex *out, FINT *dims, FINT *shls, +} +/*CACHE_SIZE_T int2e_ip1_spinor(double *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { FINT ng[] = {1, 0, 0, 0, 1, 1, 1, 3}; CINTEnvVars envs; CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +#ifdef __cplusplus +envs.f_gout = (void (*)(...))&CINTgout2e_int2e_ip1; +#else envs.f_gout = &CINTgout2e_int2e_ip1; +#endif return CINT2e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_2e1, &c2s_sf_2e2); -} // int2e_ip1_spinor +}*/ ALL_CINT(int2e_ip1) ALL_CINT_FORTRAN_(int2e_ip1) -/* : i,j \in electron 1; k,l \in electron 2 - * = (i j|R12 |NABLA k l) */ + void CINTgout2e_int2e_ip2(double *gout, double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { FINT nf = envs->nf; @@ -6064,14 +6176,14 @@ void int2e_ip2_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nb FINT ng[] = {0, 0, 1, 0, 1, 1, 1, 3}; CINTall_2e_optimizer(opt, ng, atm, natm, bas, nbas, env); } -CACHE_SIZE_T int2e_ip2_cart(double *out, FINT *dims, FINT *shls, +/*CACHE_SIZE_T int2e_ip2_cart(double *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { FINT ng[] = {0, 0, 1, 0, 1, 1, 1, 3}; CINTEnvVars envs; CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout2e_int2e_ip2; return CINT2e_drv(out, dims, &envs, opt, cache, &c2s_cart_2e1); -} // int2e_ip2_cart +} CACHE_SIZE_T int2e_ip2_sph(double *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { FINT ng[] = {0, 0, 1, 0, 1, 1, 1, 3}; @@ -6079,19 +6191,18 @@ CINTEnvVars envs; CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout2e_int2e_ip2; return CINT2e_drv(out, dims, &envs, opt, cache, &c2s_sph_2e1); -} // int2e_ip2_sph -CACHE_SIZE_T int2e_ip2_spinor(double complex *out, FINT *dims, FINT *shls, +} +CACHE_SIZE_T int2e_ip2_spinor(double *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { FINT ng[] = {0, 0, 1, 0, 1, 1, 1, 3}; CINTEnvVars envs; CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout2e_int2e_ip2; return CINT2e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_2e1, &c2s_sf_2e2); -} // int2e_ip2_spinor +} ALL_CINT(int2e_ip2) ALL_CINT_FORTRAN_(int2e_ip2) -/* : i,j \in electron 1; k,l \in electron 2 - * = (NABLA SIGMA DOT P i SIGMA DOT P j|R12 |k l) */ + void CINTgout2e_int2e_ipspsp1(double *gout, double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { FINT nf = envs->nf; @@ -6185,7 +6296,7 @@ CINTEnvVars envs; CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout2e_int2e_ipspsp1; return CINT2e_drv(out, dims, &envs, opt, cache, &c2s_cart_2e1); -} // int2e_ipspsp1_cart +} CACHE_SIZE_T int2e_ipspsp1_sph(double *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { FINT ng[] = {2, 1, 0, 0, 3, 4, 1, 3}; @@ -6193,19 +6304,18 @@ CINTEnvVars envs; CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout2e_int2e_ipspsp1; return CINT2e_drv(out, dims, &envs, opt, cache, &c2s_sph_2e1); -} // int2e_ipspsp1_sph -CACHE_SIZE_T int2e_ipspsp1_spinor(double complex *out, FINT *dims, FINT *shls, +} +CACHE_SIZE_T int2e_ipspsp1_spinor(double *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { FINT ng[] = {2, 1, 0, 0, 3, 4, 1, 3}; CINTEnvVars envs; CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout2e_int2e_ipspsp1; return CINT2e_spinor_drv(out, dims, &envs, opt, cache, &c2s_si_2e1, &c2s_sf_2e2); -} // int2e_ipspsp1_spinor +} ALL_CINT(int2e_ipspsp1) ALL_CINT_FORTRAN_(int2e_ipspsp1) -/* : i,j \in electron 1; k,l \in electron 2 - * = (NABLA i j|R12 |SIGMA DOT P k SIGMA DOT P l) */ + void CINTgout2e_int2e_ip1spsp2(double *gout, double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { FINT nf = envs->nf; @@ -6299,7 +6409,7 @@ CINTEnvVars envs; CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout2e_int2e_ip1spsp2; return CINT2e_drv(out, dims, &envs, opt, cache, &c2s_cart_2e1); -} // int2e_ip1spsp2_cart +} CACHE_SIZE_T int2e_ip1spsp2_sph(double *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { FINT ng[] = {1, 0, 1, 1, 3, 1, 4, 3}; @@ -6307,19 +6417,18 @@ CINTEnvVars envs; CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout2e_int2e_ip1spsp2; return CINT2e_drv(out, dims, &envs, opt, cache, &c2s_sph_2e1); -} // int2e_ip1spsp2_sph -CACHE_SIZE_T int2e_ip1spsp2_spinor(double complex *out, FINT *dims, FINT *shls, +} +CACHE_SIZE_T int2e_ip1spsp2_spinor(double *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { FINT ng[] = {1, 0, 1, 1, 3, 1, 4, 3}; CINTEnvVars envs; CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout2e_int2e_ip1spsp2; return CINT2e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_2e1, &c2s_si_2e2); -} // int2e_ip1spsp2_spinor +} ALL_CINT(int2e_ip1spsp2) ALL_CINT_FORTRAN_(int2e_ip1spsp2) -/* : i,j \in electron 1; k,l \in electron 2 - * = (NABLA SIGMA DOT P i SIGMA DOT P j|R12 |SIGMA DOT P k SIGMA DOT P l) */ + void CINTgout2e_int2e_ipspsp1spsp2(double *gout, double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { FINT nf = envs->nf; @@ -6749,7 +6858,7 @@ CINTEnvVars envs; CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout2e_int2e_ipspsp1spsp2; return CINT2e_drv(out, dims, &envs, opt, cache, &c2s_cart_2e1); -} // int2e_ipspsp1spsp2_cart +} CACHE_SIZE_T int2e_ipspsp1spsp2_sph(double *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { FINT ng[] = {2, 1, 1, 1, 5, 4, 4, 3}; @@ -6757,19 +6866,18 @@ CINTEnvVars envs; CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout2e_int2e_ipspsp1spsp2; return CINT2e_drv(out, dims, &envs, opt, cache, &c2s_sph_2e1); -} // int2e_ipspsp1spsp2_sph -CACHE_SIZE_T int2e_ipspsp1spsp2_spinor(double complex *out, FINT *dims, FINT *shls, +} +CACHE_SIZE_T int2e_ipspsp1spsp2_spinor(double *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { FINT ng[] = {2, 1, 1, 1, 5, 4, 4, 3}; CINTEnvVars envs; CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout2e_int2e_ipspsp1spsp2; return CINT2e_spinor_drv(out, dims, &envs, opt, cache, &c2s_si_2e1, &c2s_si_2e2); -} // int2e_ipspsp1spsp2_spinor +} ALL_CINT(int2e_ipspsp1spsp2) ALL_CINT_FORTRAN_(int2e_ipspsp1spsp2) -/* : i,j \in electron 1; k,l \in electron 2 - * = (NABLA SIGMA DOT R i SIGMA DOT R j|R12 |k l) */ + void CINTgout2e_int2e_ipsrsr1(double *gout, double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { FINT nf = envs->nf; @@ -6863,7 +6971,7 @@ CINTEnvVars envs; CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout2e_int2e_ipsrsr1; return CINT2e_drv(out, dims, &envs, opt, cache, &c2s_cart_2e1); -} // int2e_ipsrsr1_cart +} CACHE_SIZE_T int2e_ipsrsr1_sph(double *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { FINT ng[] = {2, 1, 0, 0, 3, 4, 1, 3}; @@ -6871,19 +6979,18 @@ CINTEnvVars envs; CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout2e_int2e_ipsrsr1; return CINT2e_drv(out, dims, &envs, opt, cache, &c2s_sph_2e1); -} // int2e_ipsrsr1_sph -CACHE_SIZE_T int2e_ipsrsr1_spinor(double complex *out, FINT *dims, FINT *shls, +} +CACHE_SIZE_T int2e_ipsrsr1_spinor(double *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { FINT ng[] = {2, 1, 0, 0, 3, 4, 1, 3}; CINTEnvVars envs; CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout2e_int2e_ipsrsr1; return CINT2e_spinor_drv(out, dims, &envs, opt, cache, &c2s_si_2e1, &c2s_sf_2e2); -} // int2e_ipsrsr1_spinor +} ALL_CINT(int2e_ipsrsr1) ALL_CINT_FORTRAN_(int2e_ipsrsr1) -/* : i,j \in electron 1; k,l \in electron 2 - * = (NABLA i j|R12 |SIGMA DOT R k SIGMA DOT R l) */ + void CINTgout2e_int2e_ip1srsr2(double *gout, double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { FINT nf = envs->nf; @@ -6977,7 +7084,7 @@ CINTEnvVars envs; CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout2e_int2e_ip1srsr2; return CINT2e_drv(out, dims, &envs, opt, cache, &c2s_cart_2e1); -} // int2e_ip1srsr2_cart +} CACHE_SIZE_T int2e_ip1srsr2_sph(double *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { FINT ng[] = {1, 0, 1, 1, 3, 1, 4, 3}; @@ -6985,19 +7092,18 @@ CINTEnvVars envs; CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout2e_int2e_ip1srsr2; return CINT2e_drv(out, dims, &envs, opt, cache, &c2s_sph_2e1); -} // int2e_ip1srsr2_sph -CACHE_SIZE_T int2e_ip1srsr2_spinor(double complex *out, FINT *dims, FINT *shls, +} +CACHE_SIZE_T int2e_ip1srsr2_spinor(double *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { FINT ng[] = {1, 0, 1, 1, 3, 1, 4, 3}; CINTEnvVars envs; CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout2e_int2e_ip1srsr2; return CINT2e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_2e1, &c2s_si_2e2); -} // int2e_ip1srsr2_spinor +} ALL_CINT(int2e_ip1srsr2) ALL_CINT_FORTRAN_(int2e_ip1srsr2) -/* : i,j \in electron 1; k,l \in electron 2 - * = (NABLA SIGMA DOT R i SIGMA DOT R j|R12 |SIGMA DOT R k SIGMA DOT R l) */ + void CINTgout2e_int2e_ipsrsr1srsr2(double *gout, double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { FINT nf = envs->nf; @@ -7427,7 +7533,7 @@ CINTEnvVars envs; CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout2e_int2e_ipsrsr1srsr2; return CINT2e_drv(out, dims, &envs, opt, cache, &c2s_cart_2e1); -} // int2e_ipsrsr1srsr2_cart +} CACHE_SIZE_T int2e_ipsrsr1srsr2_sph(double *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { FINT ng[] = {2, 1, 1, 1, 5, 4, 4, 3}; @@ -7435,25 +7541,19 @@ CINTEnvVars envs; CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout2e_int2e_ipsrsr1srsr2; return CINT2e_drv(out, dims, &envs, opt, cache, &c2s_sph_2e1); -} // int2e_ipsrsr1srsr2_sph -CACHE_SIZE_T int2e_ipsrsr1srsr2_spinor(double complex *out, FINT *dims, FINT *shls, +} +CACHE_SIZE_T int2e_ipsrsr1srsr2_spinor(double *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { FINT ng[] = {2, 1, 1, 1, 5, 4, 4, 3}; CINTEnvVars envs; CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout2e_int2e_ipsrsr1srsr2; return CINT2e_spinor_drv(out, dims, &envs, opt, cache, &c2s_si_2e1, &c2s_si_2e2); -} // int2e_ipsrsr1srsr2_spinor +} */ ALL_CINT(int2e_ipsrsr1srsr2) -ALL_CINT_FORTRAN_(int2e_ipsrsr1srsr2)/* - * Copyright (C) 2013 Qiming Sun - * - * basic cGTO function - */ +ALL_CINT_FORTRAN_(int2e_ipsrsr1srsr2) + -/* - * No. components of a Cartesian GTO, = (l+1)*(l+2)/2 - */ FINT CINTlen_cart(const FINT l) { return (l + 1) * (l + 2) / 2; @@ -7470,9 +7570,7 @@ FINT CINTlen_spinor(const FINT bas_id, const FINT *bas) } } -/* - * Num. of contracted cartesian GTO = 2j+1 * n_contraction - */ + FINT CINTcgtos_cart(const FINT bas_id, const FINT *bas) { FINT l = bas(ANG_OF, bas_id); @@ -7484,9 +7582,7 @@ FINT CINTcgto_cart(const FINT bas_id, const FINT *bas) return (l+1)*(l+2)/2 * bas(NCTR_OF, bas_id); } -/* - * Num. of contracted spheric GTO = 2j+1 * n_contraction - */ + FINT CINTcgtos_spheric(const FINT bas_id, const FINT *bas) { return (bas(ANG_OF, bas_id) * 2 + 1) * bas(NCTR_OF, bas_id); @@ -7496,9 +7592,7 @@ FINT CINTcgto_spheric(const FINT bas_id, const FINT *bas) return (bas(ANG_OF, bas_id) * 2 + 1) * bas(NCTR_OF, bas_id); } -/* - * Num. of contracted spinor GTO - */ + FINT CINTcgtos_spinor(const FINT bas_id, const FINT *bas) { return CINTlen_spinor(bas_id, bas) * bas(NCTR_OF, bas_id); @@ -7508,9 +7602,7 @@ FINT CINTcgto_spinor(const FINT bas_id, const FINT *bas) return CINTlen_spinor(bas_id, bas) * bas(NCTR_OF, bas_id); } -/* - * tot. primitive atomic spheric GTOs in a shell - */ + FINT CINTtot_pgto_spheric(const FINT *bas, const FINT nbas) { FINT i; @@ -7523,9 +7615,7 @@ FINT CINTtot_pgto_spheric(const FINT *bas, const FINT nbas) return s; } -/* - * tot. primitive atomic spinors in a shell - */ + FINT CINTtot_pgto_spinor(const FINT *bas, const FINT nbas) { FINT i; @@ -7537,7 +7627,12 @@ FINT CINTtot_pgto_spinor(const FINT *bas, const FINT nbas) return s; } +#ifdef __cplusplus +static FINT tot_cgto_accum(FINT (*f)(...), const FINT *bas, const FINT nbas) +#else static FINT tot_cgto_accum(FINT (*f)(), const FINT *bas, const FINT nbas) +#endif + { FINT i; FINT s = 0; @@ -7547,32 +7642,29 @@ static FINT tot_cgto_accum(FINT (*f)(), const FINT *bas, const FINT nbas) } return s; } -/* - * tot. contracted atomic spheric GTOs in a shell - */ -FINT CINTtot_cgto_spheric(const FINT *bas, const FINT nbas) + +/*FINT CINTtot_cgto_spheric(const FINT *bas, const FINT nbas) { return tot_cgto_accum(&CINTcgto_spheric, bas, nbas); } -/* - * tot. contracted atomic spinors in a shell - */ + FINT CINTtot_cgto_spinor(const FINT *bas, const FINT nbas) { return tot_cgto_accum(&CINTcgto_spinor, bas, nbas); } -/* - * tot. contracted atomic spinors in a shell - */ + FINT CINTtot_cgto_cart(const FINT *bas, const FINT nbas) { return tot_cgto_accum(&CINTcgto_cart, bas, nbas); -} +}*/ -static void shells_cgto_offset(FINT (*f)(), FINT ao_loc[], - const FINT *bas, const FINT nbas) +#ifdef __cplusplus +static void shells_cgto_offset(FINT (*f)(...), FINT ao_loc[], const FINT *bas, const FINT nbas) +#else +static void shells_cgto_offset(FINT (*f)(), FINT ao_loc[], const FINT *bas, const FINT nbas) +#endif { FINT i; ao_loc[0] = 0; @@ -7580,33 +7672,25 @@ static void shells_cgto_offset(FINT (*f)(), FINT ao_loc[], ao_loc[i] = ao_loc[i-1] + (*f)(i-1, bas); } } -/* - * offset of each shell for real spheric GTOs - */ -void CINTshells_cart_offset(FINT ao_loc[], const FINT *bas, const FINT nbas) + +/*void CINTshells_cart_offset(FINT ao_loc[], const FINT *bas, const FINT nbas) { shells_cgto_offset(&CINTcgto_cart, ao_loc, bas, nbas); } -/* - * offset of each shell for real spheric GTOs - */ + void CINTshells_spheric_offset(FINT ao_loc[], const FINT *bas, const FINT nbas) { shells_cgto_offset(&CINTcgto_spheric, ao_loc, bas, nbas); } -/* - * offset of each shell for AO spinors - */ + void CINTshells_spinor_offset(FINT ao_loc[], const FINT *bas, const FINT nbas) { shells_cgto_offset(&CINTcgto_spinor, ao_loc, bas, nbas); -} +}*/ + -/* - * GTO = x^{nx}y^{ny}z^{nz}e^{-ar^2} - */ void CINTcart_comp(FINT *nx, FINT *ny, FINT *nz, const FINT lmax) { FINT inc = 0; @@ -7623,12 +7707,7 @@ void CINTcart_comp(FINT *nx, FINT *ny, FINT *nz, const FINT lmax) } } -/* - * Copyright (C) 2013 Qiming Sun - * - * optimizer for 2e integrals. Note if CINT2e_drv is only called a few - * hundred times, this optimizer cannot really speed up the integration. - */ + #include #include @@ -7669,24 +7748,27 @@ void CINTx1k_3c1e(double *f, const double *g, const double *rk, #define G3C1E_D_I(f, g, li, lj, lk) CINTnabla1i_3c1e(f, g, li, lj, lk, envs) #define G3C1E_D_J(f, g, li, lj, lk) CINTnabla1j_3c1e(f, g, li, lj, lk, envs) #define G3C1E_D_K(f, g, li, lj, lk) CINTnabla1k_3c1e(f, g, li, lj, lk, envs) -/* r-R_0, R_0 is (0,0,0) */ + #define G3C1E_R0I(f, g, li, lj, lk) CINTx1i_3c1e(f, g, ri, li, lj, lk, envs) #define G3C1E_R0J(f, g, li, lj, lk) CINTx1j_3c1e(f, g, rj, li, lj, lk, envs) #define G3C1E_R0K(f, g, li, lj, lk) CINTx1k_3c1e(f, g, rk, li, lj, lk, envs) -/* r-R_C, R_C is common origin */ + #define G3C1E_RCI(f, g, li, lj, lk) CINTx1i_3c1e(f, g, dri, li, lj, lk, envs) #define G3C1E_RCJ(f, g, li, lj, lk) CINTx1j_3c1e(f, g, drj, li, lj, lk, envs) #define G3C1E_RCK(f, g, li, lj, lk) CINTx1k_3c1e(f, g, drk, li, lj, lk, envs) -/* origin from center of each basis */ + #define G3C1E_R_I(f, g, li, lj, lk) f = g + envs->g_stride_i #define G3C1E_R_J(f, g, li, lj, lk) f = g + envs->g_stride_j #define G3C1E_R_K(f, g, li, lj, lk) f = g + envs->g_stride_k -// generate caller to CINTinit_2e_optimizer for each type of function -void CINTinit_2e_optimizer(CINTOpt **opt, FINT *atm, FINT natm, + +/*void CINTinit_2e_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) { + + CINTOpt *opt0 = (CINTOpt *)malloc(sizeof(CINTOpt)); + opt0->index_xyz_array = NULL; opt0->non0ctr = NULL; opt0->sortedidx = NULL; @@ -7694,7 +7776,7 @@ void CINTinit_2e_optimizer(CINTOpt **opt, FINT *atm, FINT natm, opt0->log_max_coeff = NULL; opt0->pairdata = NULL; *opt = opt0; -} +}*/ void CINTinit_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) { @@ -7704,30 +7786,30 @@ void CINTinit_optimizer(CINTOpt **opt, FINT *atm, FINT natm, void CINTdel_2e_optimizer(CINTOpt **opt) { CINTOpt *opt0 = *opt; - if (opt0 == NULL) { // when opt is created by CINTno_optimizer + if (opt0 == NULL) { return; } if (opt0->index_xyz_array != NULL) { - free(opt0->index_xyz_array[0]); - free(opt0->index_xyz_array); + //free(opt0->index_xyz_array[0]); + //free(opt0->index_xyz_array); } if (opt0->non0ctr != NULL) { - free(opt0->sortedidx[0]); - free(opt0->sortedidx); - free(opt0->non0ctr[0]); - free(opt0->non0ctr); + //free(opt0->sortedidx[0]); + //free(opt0->sortedidx); + //free(opt0->non0ctr[0]); + //free(opt0->non0ctr); } if (opt0->log_max_coeff != NULL) { - free(opt0->log_max_coeff[0]); - free(opt0->log_max_coeff); + //free(opt0->log_max_coeff[0]); + //free(opt0->log_max_coeff); } CINTdel_pairdata_optimizer(opt0); - free(opt0); + //free(opt0); *opt = NULL; } void CINTdel_optimizer(CINTOpt **opt) @@ -7753,8 +7835,8 @@ static FINT _make_fakebas(FINT *fakebas, FINT *bas, FINT nbas, double *env) for (i = 0; i < BAS_SLOTS*fakenbas; i++) { fakebas[i] = 0; } - // fakebas only initializes ANG_OF, since the others does not - // affect index_xyz + + for (i = 0; i <= max_l; i++) { fakebas[BAS_SLOTS*i+ANG_OF] = i; } @@ -7770,8 +7852,14 @@ static FINT *_allocate_index_xyz(CINTOpt *opt, FINT max_l, FINT l_allow, FINT or ll *= LMAX1; cc *= cumcart; } + #ifdef __cplusplus + FINT *buf = new FINT[1000]; + FINT **ppbuf = new FINT*[ll]{new FINT[1000]}; + #else FINT *buf = malloc(sizeof(FINT) * cc * 3); FINT **ppbuf = malloc(sizeof(FINT*) * ll); + #endif + ppbuf[0] = buf; for (i = 1; i < ll; i++) { ppbuf[i] = NULL; @@ -7779,15 +7867,19 @@ static FINT *_allocate_index_xyz(CINTOpt *opt, FINT max_l, FINT l_allow, FINT or opt->index_xyz_array = ppbuf; return buf; } +#ifdef __cplusplus +static void gen_idx(CINTOpt *opt, void (*finit)(...), void (*findex_xyz)(...), + FINT order, FINT l_allow, FINT *ng, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) +#else static void gen_idx(CINTOpt *opt, void (*finit)(), void (*findex_xyz)(), - FINT order, FINT l_allow, FINT *ng, - FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) + FINT order, FINT l_allow, FINT *ng, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) +#endif { FINT i, j, k, l, ptr; FINT fakebas[BAS_SLOTS*LMAX1]; FINT max_l = _make_fakebas(fakebas, bas, nbas, env); FINT fakenbas = max_l+1; - // index_xyz bufsize may blow up for large max_l + l_allow = MIN(max_l, l_allow); FINT *buf = _allocate_index_xyz(opt, max_l, l_allow, order); @@ -7834,7 +7926,7 @@ static void gen_idx(CINTOpt *opt, void (*finit)(), void (*findex_xyz)(), } } -void CINTall_1e_optimizer(CINTOpt **opt, FINT *ng, +/*void CINTall_1e_optimizer(CINTOpt **opt, FINT *ng, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) { CINTinit_2e_optimizer(opt, atm, natm, bas, nbas, env); @@ -7893,7 +7985,7 @@ void CINTall_1e_grids_optimizer(CINTOpt **opt, FINT *ng, CINTOpt_set_non0coeff(*opt, atm, natm, bas, nbas, env); gen_idx(*opt, &CINTinit_int1e_grids_EnvVars, &CINTg1e_index_xyz, 2, ANG_MAX, ng, atm, natm, bas, nbas, env); -} +}*/ #ifdef WITH_F12 void CINTinit_int2e_stg_EnvVars(CINTEnvVars *envs, FINT *ng, FINT *shls, @@ -7935,8 +8027,14 @@ void CINTOpt_set_log_maxc(CINTOpt *opt, FINT *atm, FINT natm, return; } + #ifdef __cplusplus + opt->log_max_coeff = new double*[1024]; + double *plog_maxc = new double[1024]; + #else opt->log_max_coeff = malloc(sizeof(double *) * MAX(nbas, 1)); double *plog_maxc = malloc(sizeof(double) * tot_prim); + #endif + opt->log_max_coeff[0] = plog_maxc; for (i = 0; i < nbas; i++) { iprim = bas(NPRIM_OF, i); @@ -7955,12 +8053,12 @@ FINT CINTset_pairdata(PairData *pairdata, double *ai, double *aj, double *ri, do { FINT ip, jp, n; double aij, eij, cceij, wj; - // Normally - // (aj*d/sqrt(aij)+1)^li * (ai*d/sqrt(aij)+1)^lj - // * pi^1.5/aij^{(li+lj+3)/2} * exp(-ai*aj/aij*rr_ij) - // is a good approximation for overlap integrals. - // <~ (aj*d/aij+1/sqrt(aij))^li * (ai*d/aij+1/sqrt(aij))^lj * (pi/aij)^1.5 - // <~ (d+1/sqrt(aij))^(li+lj) * (pi/aij)^1.5 + + + + + + aij = ai[iprim-1] + aj[jprim-1]; double log_rr_ij = 1.7 - 1.5 * approx_log(aij); int lij = li_ceil + lj_ceil; @@ -8030,8 +8128,13 @@ void CINTOpt_setij(CINTOpt *opt, FINT *ng, if (tot_prim == 0 || tot_prim > MAX_PGTO_FOR_PAIRDATA) { return; } + #ifdef __cplusplus + opt->pairdata = new PairData*[1024]; + PairData *pdata = new PairData[1024]; + #else opt->pairdata = malloc(sizeof(PairData *) * MAX(nbas * nbas, 1)); PairData *pdata = malloc(sizeof(PairData) * tot_prim * tot_prim); + #endif opt->pairdata[0] = pdata; FINT ijkl_inc; @@ -8072,7 +8175,7 @@ void CINTOpt_setij(CINTOpt *opt, FINT *ng, if (i != j) { opt->pairdata[j*nbas+i] = pdata; pdata0 = opt->pairdata[i*nbas+j]; - // transpose pairdata + for (ip = 0; ip < iprim; ip++) { for (jp = 0; jp < jprim; jp++, pdata++) { memcpy(pdata, pdata0+jp*iprim+ip, @@ -8080,8 +8183,9 @@ void CINTOpt_setij(CINTOpt *opt, FINT *ng, } } } } else { - opt->pairdata[i*nbas+j] = NOVALUE; - opt->pairdata[j*nbas+i] = NOVALUE; + // ALEX: Warning + //opt->pairdata[i*nbas+j] = NOVALUE; + //opt->pairdata[j*nbas+i] = NOVALUE; } } } @@ -8090,8 +8194,8 @@ void CINTOpt_setij(CINTOpt *opt, FINT *ng, void CINTdel_pairdata_optimizer(CINTOpt *cintopt) { if (cintopt != NULL && cintopt->pairdata != NULL) { - free(cintopt->pairdata[0]); - free(cintopt->pairdata); + //free(cintopt->pairdata[0]); + //free(cintopt->pairdata); cintopt->pairdata = NULL; } } @@ -8111,7 +8215,7 @@ void CINTOpt_non0coeff_byshell(FINT *sortedidx, FINT *non0ctr, double *ci, kp++; } } -// Append the index of zero-coeff to sortedidx for function CINTprim_to_ctr_0 + for (j = 0; j < kp; j++) { sortedidx[k+j] = zeroidx[j]; } @@ -8135,10 +8239,17 @@ void CINTOpt_set_non0coeff(CINTOpt *opt, FINT *atm, FINT natm, return; } + #ifdef __cplusplus + opt->non0ctr = new FINT*[1024]; + opt->sortedidx = new FINT*[1024]; + FINT *pnon0ctr = new FINT[1024]; + FINT *psortedidx = new FINT[1024]; + #else opt->non0ctr = malloc(sizeof(FINT *) * MAX(nbas, 1)); opt->sortedidx = malloc(sizeof(FINT *) * MAX(nbas, 1)); FINT *pnon0ctr = malloc(sizeof(FINT) * tot_prim); FINT *psortedidx = malloc(sizeof(FINT) * tot_prim_ctr); + #endif opt->non0ctr[0] = pnon0ctr; opt->sortedidx[0] = psortedidx; for (i = 0; i < nbas; i++) { @@ -8152,10 +8263,7 @@ void CINTOpt_set_non0coeff(CINTOpt *opt, FINT *atm, FINT natm, psortedidx += iprim * ictr; } } -/* - * Copyright (C) 2013 Qiming Sun - * - */ + #include #include @@ -8173,7 +8281,7 @@ int CINTlrys_laguerre(int n, double x, double lower, double *roots, double *weig int CINTrys_jacobi(int n, double x, double lower, double *roots, double *weights){} int CINTlrys_jacobi(int n, double x, double lower, double *roots, double *weights){} #ifdef HAVE_QUADMATH_H -int CINTqrys_schmidt(int nroots, double x, double lower, double *roots, double *weights); +int CINTqrys_schmidt(int nroots, double x, double lower, double *roots, double *weights) {}; int CINTqrys_laguerre(int n, double x, double lower, double *roots, double *weights){}; int CINTqrys_jacobi(int n, double x, double lower, double *roots, double *weights){}; #else @@ -8184,13 +8292,14 @@ int CINTqrys_jacobi(int n, double x, double lower, double *roots, double *weight void gamma_inc_like(double *f, double t, int m){} void lgamma_inc_like(long double *f, long double t, int m){} -//void fmt1_gamma_inc_like(double *f, double t, int m); -//void fmt1_lgamma_inc_like(long double *f, long double t, int m); + + void fmt_erfc_like(double *f, double t, double lower, int m){} void fmt1_erfc_like(double *f, double t, double lower, int m); void fmt_lerfc_like(long double *f, long double t, long double lower, int m){} void fmt1_lerfc_like(long double *f, long double t, long double lower, int m); #ifdef HAVE_QUADMATH_H +#define __float128 double void qgamma_inc_like(__float128 *f, __float128 t, int m){} void fmt_qerfc_like(__float128 *f, __float128 t, __float128 lower, int m){} void fmt1_qerfc_like(__float128 *f, __float128 t, __float128 lower, int m); @@ -8200,10 +8309,10 @@ void fmt1_qerfc_like(__float128 *f, __float128 t, __float128 lower, int m); #define fmt1_qerfc_like fmt1_lerfc_like #endif -// FIXME: -// short-range Coulomb kernel is numerically very instable when the integrals -// are close to zero (x*lower**2 > 40). Use this cutoff as a temporary solution -// to avoid the numerical issue in sr_rys_roots + + + + #define EXPCUTOFF_SR 40 void CINTinit_int1e_EnvVars(CINTEnvVars *envs, FINT *ng, FINT *shls, @@ -8336,13 +8445,13 @@ FINT CINTg1e_ovlp(double *g, CINTEnvVars *envs) FINT i, j, n, ptr; double *rx; if (envs->li_ceil > envs->lj_ceil) { - // li = envs->li_ceil; + lj = envs->lj_ceil; di = envs->g_stride_i; dj = envs->g_stride_j; rx = envs->ri; } else { - // li = envs->lj_ceil; + lj = envs->li_ceil; di = envs->g_stride_j; dj = envs->g_stride_i; @@ -8375,10 +8484,7 @@ FINT CINTg1e_ovlp(double *g, CINTEnvVars *envs) return 1; } -/* - * Calculate temporary parameter tau for nuclear charge distribution. - * The charge parameter zeta is defined as rho(r) = Norm * exp(-zeta*r^2) - */ + double CINTnuc_mod(double aij, FINT nuc_id, FINT *atm, double *env) { double zeta; @@ -8447,13 +8553,13 @@ FINT CINTg1e_nuc(double *g, CINTEnvVars *envs, FINT nuc_id) FINT lj, di, dj; double *rx; if (envs->li_ceil > envs->lj_ceil) { - // li = envs->li_ceil; + lj = envs->lj_ceil; di = envs->g_stride_i; dj = envs->g_stride_j; rx = envs->ri; } else { - // li = envs->lj_ceil; + lj = envs->li_ceil; di = envs->g_stride_j; dj = envs->g_stride_i; @@ -8528,11 +8634,11 @@ void CINTnabla1i_1e(double *f, double *g, for (k = 0; k <= lk; k++) { for (j = 0; j <= lj; j++) { ptr = dj * j + dk * k; - //f(...,0,...) = -2*ai*g(...,1,...) + fx[ptr] = ai2 * gx[ptr+1]; fy[ptr] = ai2 * gy[ptr+1]; fz[ptr] = ai2 * gz[ptr+1]; - //f(...,i,...) = i*g(...,i-1,...)-2*ai*g(...,i+1,...) + for (i = 1; i <= li; i++) { fx[ptr+i] = i * gx[ptr+i-1] + ai2 * gx[ptr+i+1]; fy[ptr+i] = i * gy[ptr+i-1] + ai2 * gy[ptr+i+1]; @@ -8557,13 +8663,13 @@ void CINTnabla1j_1e(double *f, double *g, for (k = 0; k <= lk; k++) { ptr = dk * k; - //f(...,0,...) = -2*aj*g(...,1,...) + for (i = ptr; i <= ptr+li; i++) { fx[i] = aj2 * gx[i+dj]; fy[i] = aj2 * gy[i+dj]; fz[i] = aj2 * gz[i+dj]; } - //f(...,j,...) = j*g(...,j-1,...)-2*aj*g(...,j+1,...) + for (j = 1; j <= lj; j++) { ptr = dj * j + dk * k; for (i = ptr; i <= ptr+li; i++) { @@ -8575,9 +8681,7 @@ void CINTnabla1j_1e(double *f, double *g, } } -/* - * ( ij | \nabla k ) - */ + void CINTnabla1k_1e(double *f, double *g, FINT li, FINT lj, FINT lk, CINTEnvVars *envs) { @@ -8612,11 +8716,7 @@ void CINTnabla1k_1e(double *f, double *g, } } -/* - * ( x^1 i j | k ) - * ri is the shift from the center R_O to the center of |i> - * r - R_O = (r-R_i) + ri, ri = R_i - R_O - */ + void CINTx1i_1e(double *f, double *g, double ri[3], FINT li, FINT lj, FINT lk, CINTEnvVars *envs) { @@ -8689,14 +8789,7 @@ void CINTx1k_1e(double *f, double *g, double *rk, } } } -/* - * gc contracted GTO integral - * nf number of primitive integral - * gp primitive GTO integral - * inc increment of gp - * shl nth shell - * ip ith-1 primitive GTO - */ + void CINTprim_to_ctr(double *gc, FINT nf, double *gp, FINT inc, FINT nprim, FINT nctr, double *coeff) { @@ -8705,7 +8798,7 @@ void CINTprim_to_ctr(double *gc, FINT nf, double *gp, double c; for (i = 0; i < inc; i++) { - //dger(nf, nctr, 1.d0, gp(i+1), inc, env(ptr), nprim, gc(1,i*nctr+1), nf) + for (n = 0; n < nctr; n++) { c = coeff[nprim*n]; if (c != 0) { @@ -8713,7 +8806,7 @@ void CINTprim_to_ctr(double *gc, FINT nf, double *gp, pgc[k] += c * gp[k*inc+i]; } } - // next cgto block + pgc += nf; } } @@ -8750,10 +8843,7 @@ void CINTprim_to_ctr_1(double *gc, double *gp, double *coeff, size_t nf, } } -/* - * to optimize memory copy in cart2sph.c, remove the common factor for s - * and p function in cart2sph - */ + double CINTcommon_fac_sp(FINT l) { switch (l) { @@ -8762,11 +8852,7 @@ double CINTcommon_fac_sp(FINT l) default: return 1; } } -/* - * Copyright (C) 2013- Qiming Sun - * - * basic cGTO integrals - */ + #include #include @@ -8810,14 +8896,10 @@ ALL_CINT(int1e_ovlp); ALL_CINT(int1e_nuc); ALL_CINT_FORTRAN_(int1e_ovlp); ALL_CINT_FORTRAN_(int1e_nuc); -/* - * Copyright (C) 2013 Qiming Sun - * - * blas-like functions - */ + #include -#include +//#include #define OF_CMPLX 2 @@ -8829,22 +8911,18 @@ void CINTdset0(FINT n, double *x) } } -/* - * v = a * x + y - */ + void CINTdaxpy2v(FINT n, double a, double *x, double *y, double *v) { - //cblas_dcopy(n, y, 1, v, 1); - //cblas_daxpy(n, a, x, 1, v, 1); + + FINT i; for (i = 0; i < n; i++) { v[i] = a * x[i] + y[i]; } } -/* - * a[m,n] -> a_t[n,m] - */ + void CINTdmat_transpose(double *a_t, double *a, FINT m, FINT n) { FINT i, j, k; @@ -8884,9 +8962,7 @@ void CINTdmat_transpose(double *a_t, double *a, FINT m, FINT n) } } -/* - * a_t[n,m] += a[m,n] - */ + void CINTdplus_transpose(double *a_t, double *a, FINT m, FINT n) { FINT i, j, k; @@ -8926,10 +9002,8 @@ void CINTdplus_transpose(double *a_t, double *a, FINT m, FINT n) } } -/* - * a[m,n] -> a_t[n,m] - */ -void CINTzmat_transpose(double complex *a_t, double complex *a, FINT m, FINT n) + +void CINTzmat_transpose(double *a_t, double *a, FINT m, FINT n) { FINT i, j; @@ -8957,16 +9031,6 @@ void CINTzmat_transpose(double complex *a_t, double complex *a, FINT m, FINT n) } } -void CINTzmat_dagger(double complex *a_t, double complex *a, FINT m, FINT n) -{ - FINT i, j; - - for (i = 0; i < n; i++) { - for (j = 0; j < m; j++) { - a_t[i*m+j] = conj(a[j*n+i]); - } - } -} void CINTdgemm_NN1(FINT m, FINT n, FINT k, double *a, double *b, double *c, FINT ldc) @@ -9028,63 +9092,12 @@ void CINTdgemm_NT(FINT m, FINT n, FINT k, } } } -/* - * Copyright (C) 2013 Qiming Sun - * - * basic functions - */ -#include -#include -void CINTdcmplx_re(const FINT n, double complex *z, const double *re) -{ - FINT i; - for (i = 0; i < n; i++) { - z[i] = re[i] + 0 * _Complex_I; - } -} +#include +//#include -void CINTdcmplx_im(const FINT n, double complex *z, const double *im) -{ - FINT i; - for (i = 0; i < n; i++) { - z[i] = 0 + im[i] * _Complex_I; - } -} -void CINTdcmplx_pp(const FINT n, double complex *z, - const double *re, const double *im) -{ - FINT i; - for (i = 0; i < n; i++) { - z[i] = re[i] + im[i] * _Complex_I; - } -} -void CINTdcmplx_pn(const FINT n, double complex *z, - const double *re, const double *im) -{ - FINT i; - for (i = 0; i < n; i++) { - z[i] = re[i] - im[i] * _Complex_I; - } -} -void CINTdcmplx_np(const FINT n, double complex *z, - const double *re, const double *im) -{ - FINT i; - for (i = 0; i < n; i++) { - z[i] = -re[i] + im[i] * _Complex_I; - } -} -void CINTdcmplx_nn(const FINT n, double complex *z, - const double *re, const double *im) -{ - FINT i; - for (i = 0; i < n; i++) { - z[i] = -re[i] - im[i] * _Complex_I; - } -} double CINTsquare_dist(const double *r1, const double *r2) { @@ -9097,114 +9110,93 @@ double CINTsquare_dist(const double *r1, const double *r2) return r12[0] * r12[0] + r12[1] * r12[1] + r12[2] * r12[2]; } -static double _gaussian_int(FINT n, double alpha) +/*static double _gaussian_int(FINT n, double alpha) { double n1 = (n + 1) * .5; return exp(lgamma(n1)) / (2. * pow(alpha, n1)); } -/* - * Normalized factor for GTO radial part g=r^l e^{-\alpha r^2} - * - * \frac{1}{\sqrt{\int g^2 r^2 dr}} - * = \sqrt{\frac{2^{2l+3} (l+1)! (2a)^{l+1.5}}{(2l+2)!\sqrt{\pi}}} - * - * Ref: H. B. Schlegel and M. J. Frisch, Int. J. Quant. Chem., 54(1995), 83-87. - */ double CINTgto_norm(FINT n, double a) { - //double nn = pow(2, (2*n+3)) * factorial(n+1) * pow((2*a), (n+1.5)) \ - // / (factorial(2*n+2) * sqrt(M_PI)); - //return sqrt(nn); + return 1. / sqrt(_gaussian_int(n*2+2, 2*a)); - } double CINTgto_norm_(FINT *n, double *a) { return CINTgto_norm(*n, *a); -} -/* - * Copyright (C) 2013- Qiming Sun - * - * Cartisen GTO to spheric or spinor GTO transformation - * (and reorder the integrals from block(i,j,k,l)_{contr_idx(I,K,L,J)} - * to (iI,jJ,kK,lL)) - * - * Cartesian to real-spheric coefficients - * ref: H. B. Schlegel and M. J. Frisch, Int. J. Quant. Chem., 54(1995), 83-87. - * See also the python implementation xyz2sph_real in testsuit/cart2sph.py - */ +}*/ + #include -#include +//#include static double g_trans_cart2sph[] = { - 1, /* factors of s and p are moved to CINTcommon_fac_sp */ - // px + 1, + #ifdef PYPZPX - // py + 0, 1, 0, - // pz + 0, 0, 1, - // px + 1, 0, 0, #else -// by default, p orbitals are ordered px, py, pz - // px + + 1, 0, 0, - // py + 0, 1, 0, - // pz + 0, 0, 1, #endif - // dxy + 0, 1.092548430592079070, 0, 0, 0, 0, - // dyz + 0, 0, 0, 0, 1.092548430592079070, 0, - // dz2 + -0.315391565252520002, 0, 0, -0.315391565252520002, 0, 0.630783130505040012, - // dxz + 0, 0, 1.092548430592079070, 0, 0, 0, - // dy2 + 0.546274215296039535, 0, 0, -0.546274215296039535, 0, 0, - // f-3 ~ fyx2 + 0, 1.770130769779930531, 0, @@ -9215,7 +9207,7 @@ static double g_trans_cart2sph[] = { 0, 0, 0, - // f-2 ~ fxyz + 0, 0, 0, @@ -9226,7 +9218,7 @@ static double g_trans_cart2sph[] = { 0, 0, 0, - // f-1 ~ fyz2 + 0, -0.457045799464465739, 0, @@ -9237,7 +9229,7 @@ static double g_trans_cart2sph[] = { 0, 1.828183197857862944, 0, - // f0 ~ fz3 + 0, 0, -1.119528997770346170, @@ -9248,7 +9240,7 @@ static double g_trans_cart2sph[] = { -1.119528997770346170, 0, 0.746352665180230782, - // f1 ~ fxz2 + -0.457045799464465739, 0, 0, @@ -9259,7 +9251,7 @@ static double g_trans_cart2sph[] = { 0, 0, 0, - // f2 ~ fzx2 + 0, 0, 1.445305721320277020, @@ -9270,7 +9262,7 @@ static double g_trans_cart2sph[] = { -1.445305721320277020, 0, 0, - // f3 ~ fx3 + 0.590043589926643510, 0, 0, @@ -9281,7 +9273,7 @@ static double g_trans_cart2sph[] = { 0, 0, 0, - // g-4 ~ gyx3 + 0, 2.503342941796704538, 0, @@ -9297,7 +9289,7 @@ static double g_trans_cart2sph[] = { 0, 0, 0, - // g-3 ~ gx2yz + 0, 0, 0, @@ -9313,7 +9305,7 @@ static double g_trans_cart2sph[] = { 0, 0, 0, - // g-2 ~ gxyz2 + 0, -0.946174695757560014, 0, @@ -9329,7 +9321,7 @@ static double g_trans_cart2sph[] = { 0, 0, 0, - // g-1 ~ gyz3 + 0, 0, 0, @@ -9345,7 +9337,7 @@ static double g_trans_cart2sph[] = { 0, 2.676186174229156671, 0, - // g0 ~ gz4 + 0.317356640745612911, 0, 0, @@ -9361,7 +9353,7 @@ static double g_trans_cart2sph[] = { -2.538853125964903290, 0, 0.846284375321634430, - // g1 ~ gxz3 + 0, 0, -2.007139630671867500, @@ -9377,7 +9369,7 @@ static double g_trans_cart2sph[] = { 0, 0, 0, - // g2 ~ gx2z2 + -0.473087347878780002, 0, 0, @@ -9393,7 +9385,7 @@ static double g_trans_cart2sph[] = { -2.838524087272680050, 0, 0, - // g3 ~ gzx3 + 0, 0, 1.770130769779930531, @@ -9409,7 +9401,7 @@ static double g_trans_cart2sph[] = { 0, 0, 0, - // g4 ~ gy4 + 0.625835735449176134, 0, 0, @@ -9425,7 +9417,7 @@ static double g_trans_cart2sph[] = { 0, 0, 0, - // h-5 ~ hyx4 + 0, 3.281910284200850514, 0, @@ -9447,7 +9439,7 @@ static double g_trans_cart2sph[] = { 0, 0, 0, - // h-4 ~ hx3yz + 0, 0, 0, @@ -9469,7 +9461,7 @@ static double g_trans_cart2sph[] = { 0, 0, 0, - // h-3 ~ hyx2z2 + 0, -1.467714898305751160, 0, @@ -9491,7 +9483,7 @@ static double g_trans_cart2sph[] = { 0, 0, 0, - // h-2 ~ hxyz3 + 0, 0, 0, @@ -9513,7 +9505,7 @@ static double g_trans_cart2sph[] = { 0, 0, 0, - // h-1 ~ hyz4 + 0, 0.452946651195696921, 0, @@ -9535,7 +9527,7 @@ static double g_trans_cart2sph[] = { 0, 3.623573209565575370, 0, - // h0 ~ hx2y2z + 0, 0, 1.754254836801353946, @@ -9557,7 +9549,7 @@ static double g_trans_cart2sph[] = { -4.678012898136943850, 0, 0.935602579627388771, - // h1 ~ xz4 + 0.452946651195696921, 0, 0, @@ -9579,7 +9571,7 @@ static double g_trans_cart2sph[] = { 0, 0, 0, - // h2 ~ hx2z3 + 0, 0, -2.396768392486661870, @@ -9601,7 +9593,7 @@ static double g_trans_cart2sph[] = { -4.793536784973323750, 0, 0, - // h3 ~ hx3z2 + -0.489238299435250389, 0, 0, @@ -9623,7 +9615,7 @@ static double g_trans_cart2sph[] = { 0, 0, 0, - // h4 ~ hzy4 + 0, 0, 2.075662314881041278, @@ -9645,7 +9637,7 @@ static double g_trans_cart2sph[] = { 0, 0, 0, - // h5 ~ hxy4 + 0.656382056840170102, 0, 0, @@ -9667,63 +9659,63 @@ static double g_trans_cart2sph[] = { 0, 0, 0, - //i-6 + 0, 4.0991046311514863, 0, 0, 0, 0, -13.6636821038382887, 0, 0, 0, 0, 0, 0, 0, 0, 4.0991046311514863, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - //i-5 + 0, 0, 0, 0, 11.8330958111587634, 0, 0, 0, 0, 0, 0, -23.6661916223175268, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.3666191622317525, 0, 0, 0, 0, 0, - //i-4 + 0, -2.0182596029148963, 0, 0, 0, 0, 0, 0, 20.1825960291489679, 0, 0, 0, 0, 0, 0, 2.0182596029148963, 0, -20.1825960291489679, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - //i-3 + 0, 0, 0, 0, -8.2908473356343109, 0, 0, 0, 0, 0, 0, -5.5272315570895412, 0, 22.1089262283581647, 0, 0, 0, 0, 0, 0, 0, 0, 2.7636157785447706, 0, -7.3696420761193888, 0, 0, 0, - //i-2 + 0, 0.9212052595149236, 0, 0, 0, 0, 1.8424105190298472, 0, -14.7392841522387776, 0, 0, 0, 0, 0, 0, 0.9212052595149236, 0, -14.7392841522387776, 0, 14.7392841522387776, 0, 0, 0, 0, 0, 0, 0, 0, - //i-1 + 0, 0, 0, 0, 2.9131068125936568, 0, 0, 0, 0, 0, 0, 5.8262136251873136, 0, -11.6524272503746271, 0, 0, 0, 0, 0, 0, 0, 0, 2.9131068125936568, 0, -11.6524272503746271, 0, 4.6609709001498505, 0, - //i0 + -0.3178460113381421, 0, 0, -0.9535380340144264, 0, 5.7212282040865583, 0, 0, 0, 0, -0.9535380340144264, 0, 11.4424564081731166, 0, -7.6283042721154111, 0, 0, 0, 0, 0, 0, -0.3178460113381421, 0, 5.7212282040865583, 0, -7.6283042721154111, 0, 1.0171072362820548, - //i1 + 0, 0, 2.9131068125936568, 0, 0, 0, 0, 5.8262136251873136, 0, -11.6524272503746271, 0, 0, 0, 0, 0, 0, 2.9131068125936568, 0, -11.6524272503746271, 0, 4.6609709001498505, 0, 0, 0, 0, 0, 0, 0, - //i2 + 0.4606026297574618, 0, 0, 0.4606026297574618, 0, -7.3696420761193888, 0, 0, 0, 0, -0.4606026297574618, 0, 0, 0, 7.3696420761193888, 0, 0, 0, 0, 0, 0, -0.4606026297574618, 0, 7.3696420761193888, 0, -7.3696420761193888, 0, 0, - //i3 + 0, 0, -2.7636157785447706, 0, 0, 0, 0, 5.5272315570895412, 0, 7.3696420761193888, 0, 0, 0, 0, 0, 0, 8.2908473356343109, 0, -22.1089262283581647, 0, 0, 0, 0, 0, 0, 0, 0, 0, - //i4 + -0.5045649007287241, 0, 0, 2.5228245036436201, 0, 5.0456490072872420, 0, 0, 0, 0, 2.5228245036436201, 0, -30.2738940437234518, 0, 0, 0, 0, 0, 0, 0, 0, -0.5045649007287241, 0, 5.0456490072872420, 0, 0, 0, 0, - //i5 + 0, 0, 2.3666191622317525, 0, 0, 0, 0, -23.6661916223175268, 0, 0, 0, 0, 0, 0, 0, 0, 11.8330958111587634, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - //i6 + 0.6831841051919144, 0, 0, -10.2477615778787161, 0, 0, 0, 0, 0, 0, 10.2477615778787161, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.6831841051919144, 0, 0, 0, 0, 0, 0, - //j-7 + 0, 4.9501391276721742, 0, 0, 0, 0, -24.7506956383608703, 0, 0, 0, 0, 0, 0, 0, 0, 14.8504173830165218, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.7071627325245963, 0, 0, 0, 0, 0, 0, 0, - //j-6 + 0, 0, 0, 0, 15.8757639708114002, 0, 0, 0, 0, 0, 0, -52.9192132360380043, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 15.8757639708114002, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - //j-5 + 0, -2.5945778936013020, 0, 0, 0, 0, 2.5945778936013020, 0, 31.1349347232156219, 0, 0, 0, 0, 0, 0, 4.6702402084823440, 0, -62.2698694464312439, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.5189155787202604, 0, 6.2269869446431247, 0, 0, 0, 0, 0, - //j-4 + 0, 0, 0, 0, -12.4539738892862495, 0, 0, 0, 0, 0, 0, 0, 0, 41.5132462976208316, 0, 0, 0, 0, 0, 0, 0, 0, 12.4539738892862495, 0, -41.5132462976208316, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - //j-3 + 0, 1.4081304047606462, 0, 0, 0, 0, 2.3468840079344107, 0, -28.1626080952129243, 0, 0, 0, 0, 0, 0, 0.4693768015868821, 0, -18.7750720634752817, 0, 37.5501441269505705, 0, 0, 0, 0, 0, 0, 0, 0, -0.4693768015868821, 0, 9.3875360317376408, 0, -12.5167147089835229, 0, 0, 0, - //j-2 + 0, 0, 0, 0, 6.6379903866747414, 0, 0, 0, 0, 0, 0, 13.2759807733494828, 0, -35.4026153955986160, 0, 0, 0, 0, 0, 0, 0, 0, 6.6379903866747414, 0, -35.4026153955986160, 0, 21.2415692373591725, 0, 0, 0, 0, 0, 0, 0, 0, 0, - //j-1 + 0, -0.4516580379125866, 0, 0, 0, 0, -1.3549741137377600, 0, 10.8397929099020782, 0, 0, 0, 0, 0, 0, -1.3549741137377600, 0, 21.6795858198041564, 0, -21.6795858198041564, 0, 0, 0, 0, 0, 0, 0, 0, -0.4516580379125866, 0, 10.8397929099020782, 0, -21.6795858198041564, 0, 5.7812228852811094, 0, - //j0 + 0, 0, -2.3899496919201728, 0, 0, 0, 0, -7.1698490757605189, 0, 14.3396981515210360, 0, 0, 0, 0, 0, 0, -7.1698490757605189, 0, 28.6793963030420720, 0, -11.4717585212168292, 0, 0, 0, 0, 0, 0, 0, 0, -2.3899496919201728, 0, 14.3396981515210360, 0, -11.4717585212168292, 0, 1.0925484305920790, - //j1 + -0.4516580379125866, 0, 0, -1.3549741137377600, 0, 10.8397929099020782, 0, 0, 0, 0, -1.3549741137377600, 0, 21.6795858198041564, 0, -21.6795858198041564, 0, 0, 0, 0, 0, 0, -0.4516580379125866, 0, 10.8397929099020782, 0, -21.6795858198041564, 0, 5.7812228852811094, 0, 0, 0, 0, 0, 0, 0, 0, - //j2 + 0, 0, 3.3189951933373707, 0, 0, 0, 0, 3.3189951933373707, 0, -17.7013076977993080, 0, 0, 0, 0, 0, 0, -3.3189951933373707, 0, 0, 0, 10.6207846186795862, 0, 0, 0, 0, 0, 0, 0, 0, -3.3189951933373707, 0, 17.7013076977993080, 0, -10.6207846186795862, 0, 0, - //j3 + 0.4693768015868821, 0, 0, -0.4693768015868821, 0, -9.3875360317376408, 0, 0, 0, 0, -2.3468840079344107, 0, 18.7750720634752817, 0, 12.5167147089835229, 0, 0, 0, 0, 0, 0, -1.4081304047606462, 0, 28.1626080952129243, 0, -37.5501441269505705, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - //j4 + 0, 0, -3.1134934723215624, 0, 0, 0, 0, 15.5674673616078110, 0, 10.3783115744052079, 0, 0, 0, 0, 0, 0, 15.5674673616078110, 0, -62.2698694464312439, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -3.1134934723215624, 0, 10.3783115744052079, 0, 0, 0, 0, - //j5 + -0.5189155787202604, 0, 0, 4.6702402084823440, 0, 6.2269869446431247, 0, 0, 0, 0, 2.5945778936013020, 0, -62.2698694464312439, 0, 0, 0, 0, 0, 0, 0, 0, -2.5945778936013020, 0, 31.1349347232156219, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - //j6 + 0, 0, 2.6459606618019000, 0, 0, 0, 0, -39.6894099270284997, 0, 0, 0, 0, 0, 0, 0, 0, 39.6894099270284997, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.6459606618019000, 0, 0, 0, 0, 0, 0, - //j7 + 0.7071627325245963, 0, 0, -14.8504173830165218, 0, 0, 0, 0, 0, 0, 24.7506956383608703, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -4.9501391276721742, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // l = 8 + 0, 5.83141328139864, 0, 0, 0, 0, -40.81989296979048, 0, 0, 0, 0, 0, 0, 0, 0, 40.81989296979048, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -5.83141328139864, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 20.40994648489524, 0, 0, 0, 0, 0, 0, -102.0497324244762, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 61.22983945468572, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.91570664069932, 0, 0, 0, 0, 0, 0, 0, 0, -3.193996596357255, 0, 0, 0, 0, 7.452658724833595, 0, 44.71595234900157, 0, 0, 0, 0, 0, 0, 7.452658724833595, 0, -149.0531744966719, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -3.193996596357255, 0, 44.71595234900157, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, @@ -9741,7 +9733,7 @@ static double g_trans_cart2sph[] = { -0.5323327660595425, 0, 0, 7.452658724833595, 0, 7.452658724833595, 0, 0, 0, 0, 0, 0, -111.7898808725039, 0, 0, 0, 0, 0, 0, 0, 0, -7.452658724833595, 0, 111.7898808725039, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.5323327660595425, 0, -7.452658724833595, 0, 0, 0, 0, 0, 0, 0, 0, 2.91570664069932, 0, 0, 0, 0, -61.22983945468572, 0, 0, 0, 0, 0, 0, 0, 0, 102.0497324244762, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -20.40994648489524, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.72892666017483, 0, 0, -20.40994648489524, 0, 0, 0, 0, 0, 0, 51.0248662122381, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -20.40994648489524, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.72892666017483, 0, 0, 0, 0, 0, 0, 0, 0, - // l = 9 + 0, 6.740108566678694, 0, 0, 0, 0, -62.9076799556678, 0, 0, 0, 0, 0, 0, 0, 0, 94.36151993350171, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -26.96043426671477, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.7489009518531882, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 25.41854119163758, 0, 0, 0, 0, 0, 0, -177.9297883414631, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 177.9297883414631, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -25.41854119163758, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -3.814338369408373, 0, 0, 0, 0, 15.25735347763349, 0, 61.02941391053396, 0, 0, 0, 0, 0, 0, 7.628676738816745, 0, -305.1470695526698, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -10.89810962688107, 0, 183.0882417316019, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.5449054813440533, 0, -8.718487701504852, 0, 0, 0, 0, 0, 0, 0, @@ -9761,7 +9753,7 @@ static double g_trans_cart2sph[] = { -0.5449054813440533, 0, 0, 10.89810962688107, 0, 8.718487701504852, 0, 0, 0, 0, -7.628676738816745, 0, -183.0882417316019, 0, 0, 0, 0, 0, 0, 0, 0, -15.25735347763349, 0, 305.1470695526698, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 3.814338369408373, 0, -61.02941391053396, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 3.177317648954698, 0, 0, 0, 0, -88.96489417073154, 0, 0, 0, 0, 0, 0, 0, 0, 222.4122354268289, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -88.96489417073154, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 3.177317648954698, 0, 0, 0, 0, 0, 0, 0, 0, 0.7489009518531882, 0, 0, -26.96043426671477, 0, 0, 0, 0, 0, 0, 94.36151993350171, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -62.9076799556678, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 6.740108566678694, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // l = 10 + 0, 7.673951182219901, 0, 0, 0, 0, -92.08741418663881, 0, 0, 0, 0, 0, 0, 0, 0, 193.3835697919415, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -92.08741418663881, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 7.673951182219901, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 30.88705769902543, 0, 0, 0, 0, 0, 0, -288.2792051909041, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 432.4188077863561, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -123.5482307961017, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 3.431895299891715, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -4.453815461763347, 0, 0, 0, 0, 26.72289277058008, 0, 80.16867831174027, 0, 0, 0, 0, 0, 0, 0, 0, -561.1807481821819, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -26.72289277058008, 0, 561.1807481821819, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 4.453815461763347, 0, -80.16867831174027, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, @@ -9783,7 +9775,7 @@ static double g_trans_cart2sph[] = { -0.5567269327204184, 0, 0, 15.0316271834513, 0, 10.02108478896753, 0, 0, 0, 0, -23.38253117425757, 0, -280.590374091091, 0, 0, 0, 0, 0, 0, 0, 0, -23.38253117425757, 0, 701.4759352277273, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 15.0316271834513, 0, -280.590374091091, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.5567269327204184, 0, 10.02108478896753, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 3.431895299891715, 0, 0, 0, 0, -123.5482307961017, 0, 0, 0, 0, 0, 0, 0, 0, 432.4188077863561, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -288.2792051909041, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 30.88705769902543, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.7673951182219901, 0, 0, -34.53278031998956, 0, 0, 0, 0, 0, 0, 161.1529748266179, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -161.1529748266179, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 34.53278031998956, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.7673951182219901, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // l = 11 + 0, 8.631063163659167, 0, 0, 0, 0, -129.4659474548875, 0, 0, 0, 0, 0, 0, 0, 0, 362.504652873685, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -258.9318949097751, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 43.15531581829584, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.7846421057871971, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 36.80297698805311, 0, 0, 0, 0, 0, 0, -441.6357238566373, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 927.4350200989384, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -441.6357238566373, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 36.80297698805311, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -5.110940374050938, 0, 0, 0, 0, 42.59116978375781, 0, 102.2188074810188, 0, 0, 0, 0, 0, 0, -23.85105507890438, 0, -954.0422031561751, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -51.10940374050938, 0, 1431.063304734263, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 19.87587923242031, 0, -408.875229924075, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.5678822637834375, 0, 11.35764527566875, 0, 0, 0, 0, 0, 0, 0, 0, 0, @@ -9807,7 +9799,7 @@ static double g_trans_cart2sph[] = { -0.5678822637834375, 0, 0, 19.87587923242031, 0, 11.35764527566875, 0, 0, 0, 0, -51.10940374050938, 0, -408.875229924075, 0, 0, 0, 0, 0, 0, 0, 0, -23.85105507890438, 0, 1431.063304734263, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 42.59116978375781, 0, -954.0422031561751, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -5.110940374050938, 0, 102.2188074810188, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 3.680297698805311, 0, 0, 0, 0, -165.613396446239, 0, 0, 0, 0, 0, 0, 0, 0, 772.8625167491152, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -772.8625167491152, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 165.613396446239, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -3.680297698805311, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.7846421057871971, 0, 0, -43.15531581829584, 0, 0, 0, 0, 0, 0, 258.9318949097751, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -362.504652873685, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 129.4659474548875, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -8.631063163659167, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // l = 12 + 0, 9.609863949407661, 0, 0, 0, 0, -176.1808390724738, 0, 0, 0, 0, 0, 0, 0, 0, 634.2510206609056, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -634.2510206609056, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 176.1808390724738, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -9.609863949407661, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 43.15531581829583, 0, 0, 0, 0, 0, 0, -647.3297372744373, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1812.523264368425, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1294.659474548875, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 215.7765790914791, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -3.923210528935984, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -5.784458347938102, 0, 0, 0, 0, 63.62904182731912, 0, 127.2580836546383, 0, 0, 0, 0, 0, 0, -76.35485019278295, 0, -1527.097003855659, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -76.35485019278295, 0, 3206.903708096884, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 63.62904182731912, 0, -1527.097003855659, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -5.784458347938102, 0, 127.2580836546383, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, @@ -9833,7 +9825,7 @@ static double g_trans_cart2sph[] = { -0.5784458347938102, 0, 0, 25.45161673092765, 0, 12.72580836546383, 0, 0, 0, 0, -95.44356274097868, 0, -572.6613764458722, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2672.419756747403, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 95.44356274097868, 0, -2672.419756747403, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -25.45161673092765, 0, 572.6613764458722, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.5784458347938102, 0, -12.72580836546383, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 3.923210528935984, 0, 0, 0, 0, -215.7765790914791, 0, 0, 0, 0, 0, 0, 0, 0, 1294.659474548875, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1812.523264368425, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 647.3297372744373, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -43.15531581829583, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.8008219957839717, 0, 0, -52.85425172174213, 0, 0, 0, 0, 0, 0, 396.406887913066, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -739.9595241043899, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 396.406887913066, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -52.85425172174213, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.8008219957839717, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // l = 13 + 0, 10.60900254488917, 0, 0, 0, 0, -233.3980559875617, 0, 0, 0, 0, 0, 0, 0, 0, 1050.291251944028, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1400.38833592537, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 583.4951399689042, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -63.65401526933501, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.8160771188376283, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 49.93431784259574, 0, 0, 0, 0, 0, 0, -915.4624937809218, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 3295.664977611319, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -3295.664977611319, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 915.4624937809218, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -49.93431784259574, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -6.473297372744374, 0, 0, 0, 0, 90.62616321842124, 0, 155.359136945865, 0, 0, 0, 0, 0, 0, -174.7790290640981, 0, -2330.387054187975, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -77.67956847293249, 0, 6525.083751726329, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 161.8324343186094, 0, -4660.774108375949, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -31.77800528438147, 0, 776.7956847293249, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.5884815793403977, 0, -14.12355790416954, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, @@ -9861,7 +9853,7 @@ static double g_trans_cart2sph[] = { -0.5884815793403977, 0, 0, 31.77800528438147, 0, 14.12355790416954, 0, 0, 0, 0, -161.8324343186094, 0, -776.7956847293249, 0, 0, 0, 0, 0, 0, 0, 0, 77.67956847293249, 0, 4660.774108375949, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 174.7790290640981, 0, -6525.083751726329, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -90.62616321842124, 0, 2330.387054187975, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 6.473297372744374, 0, -155.359136945865, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 4.161193153549645, 0, 0, 0, 0, -274.6387481342766, 0, 0, 0, 0, 0, 0, 0, 0, 2059.790611007074, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -3844.942473879872, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2059.790611007074, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -274.6387481342766, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 4.161193153549645, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.8160771188376283, 0, 0, -63.65401526933501, 0, 0, 0, 0, 0, 0, 583.4951399689042, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1400.38833592537, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1050.291251944028, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -233.3980559875617, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 10.60900254488917, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // l = 14 + 0, 11.62730916290334, 0, 0, 0, 0, -302.3100382354867, 0, 0, 0, 0, 0, 0, 0, 0, 1662.705210295177, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2850.351789077446, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1662.705210295177, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -302.3100382354867, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 11.62730916290334, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 57.13122714353754, 0, 0, 0, 0, 0, 0, -1256.886997157826, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 5655.991487210216, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -7541.321982946955, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 3142.217492894565, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -342.7873628612252, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 4.394709780272118, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -7.176531019523646, 0, 0, 0, 0, 124.3932043384099, 0, 186.5898065076148, 0, 0, 0, 0, 0, 0, -342.0813119306271, 0, -3420.813119306271, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 12314.92722950258, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 342.0813119306271, 0, -12314.92722950258, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -124.3932043384099, 0, 3420.813119306271, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 7.176531019523646, 0, -186.5898065076148, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, @@ -9891,7 +9883,7 @@ static double g_trans_cart2sph[] = { -0.5980442516269705, 0, 0, 38.87287635575308, 0, 15.54915054230123, 0, 0, 0, 0, -256.5609839479703, 0, -1026.243935791881, 0, 0, 0, 0, 0, 0, 0, 0, 256.5609839479703, 0, 7696.82951843911, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 256.5609839479703, 0, -14367.41510108634, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -256.5609839479703, 0, 7696.82951843911, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 38.87287635575308, 0, -1026.243935791881, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.5980442516269705, 0, 15.54915054230123, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 4.394709780272118, 0, 0, 0, 0, -342.7873628612252, 0, 0, 0, 0, 0, 0, 0, 0, 3142.217492894565, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -7541.321982946955, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 5655.991487210216, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1256.886997157826, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 57.13122714353754, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.830522083064524, 0, 0, -75.57750955887168, 0, 0, 0, 0, 0, 0, 831.3526051475885, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2494.057815442766, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2494.057815442766, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -831.3526051475885, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 75.57750955887168, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.830522083064524, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // l = 15 + 0, 12.66375976286059, 0, 0, 0, 0, -384.1340461401045, 0, 0, 0, 0, 0, 0, 0, 0, 2535.28470452469, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -5432.752938267193, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 4225.47450754115, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1152.402138420314, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 88.64631834002413, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.8442506508573726, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 64.73811759282017, 0, 0, 0, 0, 0, 0, -1683.191057413324, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 9257.550815773284, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -15870.0871127542, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 9257.550815773284, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1683.191057413324, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 64.73811759282017, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -7.893350484654575, 0, 0, 0, 0, 165.7603601777461, 0, 221.0138135703281, 0, 0, 0, 0, 0, 0, -607.7879873184023, 0, -4862.303898547218, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 260.480565993601, 0, 21880.36754346248, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 607.7879873184023, 0, -29173.82339128331, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -386.7741737480742, 0, 12155.75974636805, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 46.75292210141556, 0, -1326.082881421969, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.6071808065118904, 0, 17.00106258233293, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, @@ -9925,17 +9917,13 @@ static double g_trans_cart2sph[] = { 0.8442506508573726, 0, 0, -88.64631834002413, 0, 0, 0, 0, 0, 0, 1152.402138420314, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -4225.47450754115, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 5432.752938267193, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2535.28470452469, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 384.1340461401045, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -12.66375976286059, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, }; -/* - * Real part of cartesian to spinor transformation - * / xyz_alpha \ - * \ xyz_beta / - */ + static double g_trans_cart2jR[] = { 0, 1, 1, 0, - -0.577350269189625764, // p1/2 + -0.577350269189625764, 0, 0, 0, @@ -9947,7 +9935,7 @@ static double g_trans_cart2jR[] = { -0.577350269189625764, 0, 0, - 0, // p3/2 + 0, 0, 0, 0.707106781186547524, @@ -9971,7 +9959,7 @@ static double g_trans_cart2jR[] = { 0, 0, 0, - -0.345494149471335479, // d3/2 + -0.345494149471335479, 0, 0, 0.345494149471335479, @@ -10019,7 +10007,7 @@ static double g_trans_cart2jR[] = { -0.345494149471335479, 0, 0, - 0, // d5/2 + 0, 0, 0, 0, @@ -10091,7 +10079,7 @@ static double g_trans_cart2jR[] = { 0, 0, 0, - -0.386274202023189580, // f5/2 + -0.386274202023189580, 0, 0, 1.158822606069568741, @@ -10211,7 +10199,7 @@ static double g_trans_cart2jR[] = { 0, 0, 0, - 0, // f7/2 + 0, 0, 0, 0, @@ -10371,934 +10359,932 @@ static double g_trans_cart2jR[] = { 0, 0, 0, - // g7/2, -7/2 + -0.417223823632784089, 0, 0, 2.503342941796704538, 0, 0, 0, 0, 0, 0, -0.417223823632784089, 0, 0, 0, 0, 0, 0, 0.417223823632784089, 0, 0, 0, 0, -1.251671470898352269, 0, 0, 0, 0, 0, 0, 0, - // g7/2, -5/2 + 0, 0, -1.103870478383820021, 0, 0, 0, 0, 3.311611435151460063, 0, 0, 0, 0, 0, 0, 0, -0.157695782626260003, 0, 0, 0, 0, 0.946174695757560018, 0, 0, 0, 0, 0.157695782626260003, 0, -0.946174695757560018, 0, 0, - // g7/2, -3/2 + 0.273137107648019767, 0, 0, 0, 0, -1.638822645888118605, 0, 0, 0, 0, -0.273137107648019767, 0, 1.638822645888118605, 0, 0, 0, 0, -0.819411322944059302, 0, 0, 0, 0, -0.819411322944059302, 0, 1.092548430592079070, 0, 0, 0, 0, 0, - // g7/2, -1/2 + 0, 0, 1.057855469152043038, 0, 0, 0, 0, 1.057855469152043038, 0, -1.410473958869390717, 0, 0, 0, 0, 0, 0.211571093830408607, 0, 0, 0.423142187660817215, 0, -1.692568750643268860, 0, 0, 0, 0, 0.211571093830408607, 0, -1.692568750643268860, 0, 0.564189583547756286, - // g7/2, 1/2 + -0.211571093830408607, 0, 0, -0.423142187660817215, 0, 1.692568750643268860, 0, 0, 0, 0, -0.211571093830408607, 0, 1.692568750643268860, 0, -0.564189583547756286, 0, 0, 1.057855469152043038, 0, 0, 0, 0, 1.057855469152043038, 0, -1.410473958869390717, 0, 0, 0, 0, 0, - // g7/2, 3/2 + 0, 0, -0.819411322944059302, 0, 0, 0, 0, -0.819411322944059302, 0, 1.092548430592079070, 0, 0, 0, 0, 0, -0.273137107648019767, 0, 0, 0, 0, 1.638822645888118605, 0, 0, 0, 0, 0.273137107648019767, 0, -1.638822645888118605, 0, 0, - // g7/2, 5/2 + 0.157695782626260003, 0, 0, 0, 0, -0.946174695757560018, 0, 0, 0, 0, -0.157695782626260003, 0, 0.946174695757560018, 0, 0, 0, 0, -1.103870478383820021, 0, 0, 0, 0, 3.311611435151460063, 0, 0, 0, 0, 0, 0, 0, - // g7/2, 7/2 + 0, 0, 0.417223823632784089, 0, 0, 0, 0, -1.251671470898352269, 0, 0, 0, 0, 0, 0, 0, 0.417223823632784089, 0, 0, -2.503342941796704538, 0, 0, 0, 0, 0, 0, 0.417223823632784089, 0, 0, 0, 0, - // g9/2, -9/2 + 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.442532692444982632, 0, 0, -2.655196154669895796, 0, 0, 0, 0, 0, 0, 0.442532692444982632, 0, 0, 0, 0, - // g9/2, -7/2 + 0.147510897481660877, 0, 0, -0.885065384889965265, 0, 0, 0, 0, 0, 0, 0.147510897481660877, 0, 0, 0, 0, 0, 0, 1.180087179853287020, 0, 0, 0, 0, -3.540261539559861062, 0, 0, 0, 0, 0, 0, 0, - // g9/2, -5/2 + 0, 0, 0.590043589926643510, 0, 0, 0, 0, -1.770130769779930531, 0, 0, 0, 0, 0, 0, 0, -0.295021794963321755, 0, 0, 0, 0, 1.770130769779930531, 0, 0, 0, 0, 0.295021794963321755, 0, -1.770130769779930531, 0, 0, - // g9/2, -3/2 + -0.193137101011594790, 0, 0, 0, 0, 1.158822606069568741, 0, 0, 0, 0, 0.193137101011594790, 0, -1.158822606069568741, 0, 0, 0, 0, -1.158822606069568741, 0, 0, 0, 0, -1.158822606069568741, 0, 1.545096808092758321, 0, 0, 0, 0, 0, - // g9/2, -1/2 + 0, 0, -0.946174695757560018, 0, 0, 0, 0, -0.946174695757560018, 0, 1.261566261010080024, 0, 0, 0, 0, 0, 0.236543673939390004, 0, 0, 0.473087347878780009, 0, -1.892349391515120036, 0, 0, 0, 0, 0.236543673939390004, 0, -1.892349391515120036, 0, 0.630783130505040012, - // g9/2, 1/2 + 0.236543673939390004, 0, 0, 0.473087347878780009, 0, -1.892349391515120036, 0, 0, 0, 0, 0.236543673939390004, 0, -1.892349391515120036, 0, 0.630783130505040012, 0, 0, 0.946174695757560018, 0, 0, 0, 0, 0.946174695757560018, 0, -1.261566261010080024, 0, 0, 0, 0, 0, - // g9/2, 3/2 + 0, 0, 1.158822606069568741, 0, 0, 0, 0, 1.158822606069568741, 0, -1.545096808092758321, 0, 0, 0, 0, 0, -0.193137101011594790, 0, 0, 0, 0, 1.158822606069568741, 0, 0, 0, 0, 0.193137101011594790, 0, -1.158822606069568741, 0, 0, - // g9/2, 5/2 + -0.295021794963321755, 0, 0, 0, 0, 1.770130769779930531, 0, 0, 0, 0, 0.295021794963321755, 0, -1.770130769779930531, 0, 0, 0, 0, -0.590043589926643510, 0, 0, 0, 0, 1.770130769779930531, 0, 0, 0, 0, 0, 0, 0, - // g9/2, 7/2 + 0, 0, -1.180087179853287020, 0, 0, 0, 0, 3.540261539559861062, 0, 0, 0, 0, 0, 0, 0, 0.147510897481660877, 0, 0, -0.885065384889965265, 0, 0, 0, 0, 0, 0, 0.147510897481660877, 0, 0, 0, 0, - // g9/2, 9/2 + 0.442532692444982632, 0, 0, -2.655196154669895796, 0, 0, 0, 0, 0, 0, 0.442532692444982632, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // h9/2, -9/2 + -0.442532692444982632, 0, 0, 4.425326924449826327, 0, 0, 0, 0, 0, 0, -2.212663462224913163, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.442532692444982632, 0, 0, 0, 0, -2.655196154669895796, 0, 0, 0, 0, 0, 0, 0, 0, 0.442532692444982632, 0, 0, 0, 0, - // h9/2, -7/2 + 0, 0, -1.327598077334947898, 0, 0, 0, 0, 7.965588464009687389, 0, 0, 0, 0, 0, 0, 0, 0, -1.327598077334947898, 0, 0, 0, 0, -0.147510897481660877, 0, 0, 0.295021794963321755, 0, 1.180087179853287020, 0, 0, 0, 0, 0.442532692444982632, 0, -3.540261539559861062, 0, 0, 0, 0, 0, 0, 0, 0, - // h9/2, -5/2 + 0.295021794963321755, 0, 0, -0.590043589926643510, 0, -2.360174359706574041, 0, 0, 0, 0, -0.885065384889965265, 0, 7.080523079119722124, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.885065384889965265, 0, 0, 0, 0, 0, 0, 1.770130769779930531, 0, 0, 0, 0, 0, 0, 0.885065384889965265, 0, -1.770130769779930531, 0, 0, - // h9/2, -3/2 + 0, 0, 1.351959707081163531, 0, 0, 0, 0, 0, 0, -2.703919414162327062, 0, 0, 0, 0, 0, 0, -1.351959707081163531, 0, 2.703919414162327062, 0, 0, 0.193137101011594790, 0, 0, 0.386274202023189580, 0, -2.317645212139137482, 0, 0, 0, 0, 0.193137101011594790, 0, -2.317645212139137482, 0, 1.545096808092758321, 0, 0, 0, 0, 0, 0, - // h9/2, -1/2 + -0.236543673939390004, 0, 0, -0.473087347878780009, 0, 2.838524087272680054, 0, 0, 0, 0, -0.236543673939390004, 0, 2.838524087272680054, 0, -1.892349391515120036, 0, 0, 0, 0, 0, 0, 0, 0, 1.182718369696950022, 0, 0, 0, 0, 2.365436739393900045, 0, -3.153915652525200060, 0, 0, 0, 0, 0, 0, 1.182718369696950022, 0, -3.153915652525200060, 0, 0.630783130505040012, - // h9/2, 1/2 + 0, 0, -1.182718369696950022, 0, 0, 0, 0, -2.365436739393900045, 0, 3.153915652525200060, 0, 0, 0, 0, 0, 0, -1.182718369696950022, 0, 3.153915652525200060, 0, -0.630783130505040012, -0.236543673939390004, 0, 0, -0.473087347878780009, 0, 2.838524087272680054, 0, 0, 0, 0, -0.236543673939390004, 0, 2.838524087272680054, 0, -1.892349391515120036, 0, 0, 0, 0, 0, 0, - // h9/2, 3/2 + 0.193137101011594790, 0, 0, 0.386274202023189580, 0, -2.317645212139137482, 0, 0, 0, 0, 0.193137101011594790, 0, -2.317645212139137482, 0, 1.545096808092758321, 0, 0, 0, 0, 0, 0, 0, 0, -1.351959707081163531, 0, 0, 0, 0, 0, 0, 2.703919414162327062, 0, 0, 0, 0, 0, 0, 1.351959707081163531, 0, -2.703919414162327062, 0, 0, - // h9/2, 5/2 + 0, 0, 0.885065384889965265, 0, 0, 0, 0, 0, 0, -1.770130769779930531, 0, 0, 0, 0, 0, 0, -0.885065384889965265, 0, 1.770130769779930531, 0, 0, 0.295021794963321755, 0, 0, -0.590043589926643510, 0, -2.360174359706574041, 0, 0, 0, 0, -0.885065384889965265, 0, 7.080523079119722124, 0, 0, 0, 0, 0, 0, 0, 0, - // h9/2, 7/2 + -0.147510897481660877, 0, 0, 0.295021794963321755, 0, 1.180087179853287020, 0, 0, 0, 0, 0.442532692444982632, 0, -3.540261539559861062, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.327598077334947898, 0, 0, 0, 0, -7.965588464009687389, 0, 0, 0, 0, 0, 0, 0, 0, 1.327598077334947898, 0, 0, 0, 0, - // h9/2, 9/2 + 0, 0, -0.442532692444982632, 0, 0, 0, 0, 2.655196154669895796, 0, 0, 0, 0, 0, 0, 0, 0, -0.442532692444982632, 0, 0, 0, 0, -0.442532692444982632, 0, 0, 4.425326924449826327, 0, 0, 0, 0, 0, 0, -2.212663462224913163, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // h11/2, -11/2 + 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.464132203440858160, 0, 0, -4.641322034408581606, 0, 0, 0, 0, 0, 0, 2.320661017204290803, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // h11/2, -9/2 + 0.139941124721293271, 0, 0, -1.399411247212932717, 0, 0, 0, 0, 0, 0, 0.699705623606466358, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.399411247212932717, 0, 0, 0, 0, -8.396467483277596306, 0, 0, 0, 0, 0, 0, 0, 0, 1.399411247212932717, 0, 0, 0, 0, - // h11/2, -7/2 + 0, 0, 0.625835735449176134, 0, 0, 0, 0, -3.755014412695056807, 0, 0, 0, 0, 0, 0, 0, 0, 0.625835735449176134, 0, 0, 0, 0, -0.312917867724588067, 0, 0, 0.625835735449176134, 0, 2.503342941796704538, 0, 0, 0, 0, 0.938753603173764201, 0, -7.510028825390113615, 0, 0, 0, 0, 0, 0, 0, 0, - // h11/2, -5/2 + -0.180663215165034628, 0, 0, 0.361326430330069256, 0, 1.445305721320277027, 0, 0, 0, 0, 0.541989645495103885, 0, -4.335917163960831083, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1.445305721320277027, 0, 0, 0, 0, 0, 0, 2.890611442640554055, 0, 0, 0, 0, 0, 0, 1.445305721320277027, 0, -2.890611442640554055, 0, 0, - // h11/2, -3/2 + 0, 0, -1.021985476433282363, 0, 0, 0, 0, 0, 0, 2.043970952866564726, 0, 0, 0, 0, 0, 0, 1.021985476433282363, 0, -2.043970952866564726, 0, 0, 0.255496369108320590, 0, 0, 0.510992738216641181, 0, -3.065956429299847090, 0, 0, 0, 0, 0.255496369108320590, 0, -3.065956429299847090, 0, 2.043970952866564726, 0, 0, 0, 0, 0, 0, - // h11/2, -1/2 + 0.215933843419584674, 0, 0, 0.431867686839169349, 0, -2.591206121035016094, 0, 0, 0, 0, 0.215933843419584674, 0, -2.591206121035016094, 0, 1.727470747356677396, 0, 0, 0, 0, 0, 0, 0, 0, 1.295603060517508047, 0, 0, 0, 0, 2.591206121035016094, 0, -3.454941494713354792, 0, 0, 0, 0, 0, 0, 1.295603060517508047, 0, -3.454941494713354792, 0, 0.690988298942670958, - // h11/2, 1/2 + 0, 0, 1.295603060517508047, 0, 0, 0, 0, 2.591206121035016094, 0, -3.454941494713354792, 0, 0, 0, 0, 0, 0, 1.295603060517508047, 0, -3.454941494713354792, 0, 0.690988298942670958, -0.215933843419584674, 0, 0, -0.431867686839169349, 0, 2.591206121035016094, 0, 0, 0, 0, -0.215933843419584674, 0, 2.591206121035016094, 0, -1.727470747356677396, 0, 0, 0, 0, 0, 0, - // h11/2, 3/2 + -0.255496369108320590, 0, 0, -0.510992738216641181, 0, 3.065956429299847090, 0, 0, 0, 0, -0.255496369108320590, 0, 3.065956429299847090, 0, -2.043970952866564726, 0, 0, 0, 0, 0, 0, 0, 0, -1.021985476433282363, 0, 0, 0, 0, 0, 0, 2.043970952866564726, 0, 0, 0, 0, 0, 0, 1.021985476433282363, 0, -2.043970952866564726, 0, 0, - // h11/2, 5/2 + 0, 0, -1.445305721320277027, 0, 0, 0, 0, 0, 0, 2.890611442640554055, 0, 0, 0, 0, 0, 0, 1.445305721320277027, 0, -2.890611442640554055, 0, 0, 0.180663215165034628, 0, 0, -0.361326430330069256, 0, -1.445305721320277027, 0, 0, 0, 0, -0.541989645495103885, 0, 4.335917163960831083, 0, 0, 0, 0, 0, 0, 0, 0, - // h11/2, 7/2 + 0.312917867724588067, 0, 0, -0.625835735449176134, 0, -2.503342941796704538, 0, 0, 0, 0, -0.938753603173764201, 0, 7.510028825390113615, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.625835735449176134, 0, 0, 0, 0, -3.755014412695056807, 0, 0, 0, 0, 0, 0, 0, 0, 0.625835735449176134, 0, 0, 0, 0, - // h11/2, 9/2 + 0, 0, 1.399411247212932717, 0, 0, 0, 0, -8.396467483277596306, 0, 0, 0, 0, 0, 0, 0, 0, 1.399411247212932717, 0, 0, 0, 0, -0.139941124721293271, 0, 0, 1.399411247212932717, 0, 0, 0, 0, 0, 0, -0.699705623606466358, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // h11/2, 11/2 + -0.464132203440858160, 0, 0, 4.641322034408581606, 0, 0, 0, 0, 0, 0, -2.320661017204290803, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - //i11/2,-11/2 + -0.4641322034408583, 0, 0, 6.9619830516128740, 0, 0, 0, 0, 0, 0, -6.9619830516128740, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.4641322034408583, 0, 0, 0, 0, 0, 0, 0, 0, 0.4641322034408583, 0, 0, 0, 0, -4.6413220344085833, 0, 0, 0, 0, 0, 0, 0, 0, 2.3206610172042916, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - //i11/2,-9/2 + 0, 0, -1.5393523719342264, 0, 0, 0, 0, 15.3935237193422640, 0, 0, 0, 0, 0, 0, 0, 0, -7.6967618596711320, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.1399411247212932, 0, 0, 0.6997056236064662, 0, 1.3994112472129330, 0, 0, 0, 0, 0.6997056236064662, 0, -8.3964674832775970, 0, 0, 0, 0, 0, 0, 0, 0, -0.1399411247212932, 0, 1.3994112472129330, 0, 0, 0, 0, - //i11/2,-7/2 + 0.3129178677245880, 0, 0, -1.5645893386229399, 0, -3.1291786772458812, 0, 0, 0, 0, -1.5645893386229399, 0, 18.7750720634752852, 0, 0, 0, 0, 0, 0, 0, 0, 0.3129178677245880, 0, -3.1291786772458812, 0, 0, 0, 0, 0, 0, -0.9387536031737643, 0, 0, 0, 0, 1.8775072063475287, 0, 2.5033429417967050, 0, 0, 0, 0, 0, 0, 2.8162608095212929, 0, -7.5100288253901146, 0, 0, 0, 0, 0, 0, 0, 0, 0, - //i11/2,-5/2 + 0, 0, 1.6259689364853118, 0, 0, 0, 0, -3.2519378729706236, 0, -4.3359171639608318, 0, 0, 0, 0, 0, 0, -4.8779068094559346, 0, 13.0077514918824946, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.1806632151650347, 0, 0, 0.1806632151650347, 0, -2.8906114426405547, 0, 0, 0, 0, -0.1806632151650347, 0, 0, 0, 2.8906114426405547, 0, 0, 0, 0, 0, 0, -0.1806632151650347, 0, 2.8906114426405547, 0, -2.8906114426405547, 0, 0, - //i11/2,-3/2 + -0.2554963691083206, 0, 0, -0.2554963691083206, 0, 4.0879419057331301, 0, 0, 0, 0, 0.2554963691083206, 0, 0, 0, -4.0879419057331301, 0, 0, 0, 0, 0, 0, 0.2554963691083206, 0, -4.0879419057331301, 0, 4.0879419057331301, 0, 0, 0, 0, 1.2774818455416030, 0, 0, 0, 0, 2.5549636910832061, 0, -5.1099273821664122, 0, 0, 0, 0, 0, 0, 1.2774818455416030, 0, -5.1099273821664122, 0, 2.0439709528665646, 0, 0, 0, 0, 0, 0, 0, - //i11/2,-1/2 + 0, 0, -1.5115369039370925, 0, 0, 0, 0, -3.0230738078741850, 0, 6.0461476157483700, 0, 0, 0, 0, 0, 0, -1.5115369039370925, 0, 6.0461476157483700, 0, -2.4184590462993478, 0, 0, 0, 0, 0, 0, 0, -0.2159338434195847, 0, 0, -0.6478015302587540, 0, 3.8868091815525241, 0, 0, 0, 0, -0.6478015302587540, 0, 7.7736183631050482, 0, -5.1824122420700318, 0, 0, 0, 0, 0, 0, -0.2159338434195847, 0, 3.8868091815525241, 0, -5.1824122420700318, 0, 0.6909882989426709, - //i11/2,1/2 + 0.2159338434195847, 0, 0, 0.6478015302587540, 0, -3.8868091815525241, 0, 0, 0, 0, 0.6478015302587540, 0, -7.7736183631050482, 0, 5.1824122420700318, 0, 0, 0, 0, 0, 0, 0.2159338434195847, 0, -3.8868091815525241, 0, 5.1824122420700318, 0, -0.6909882989426709, 0, 0, -1.5115369039370925, 0, 0, 0, 0, -3.0230738078741850, 0, 6.0461476157483700, 0, 0, 0, 0, 0, 0, -1.5115369039370925, 0, 6.0461476157483700, 0, -2.4184590462993478, 0, 0, 0, 0, 0, 0, 0, - //i11/2,3/2 + 0, 0, 1.2774818455416030, 0, 0, 0, 0, 2.5549636910832061, 0, -5.1099273821664122, 0, 0, 0, 0, 0, 0, 1.2774818455416030, 0, -5.1099273821664122, 0, 2.0439709528665646, 0, 0, 0, 0, 0, 0, 0, 0.2554963691083206, 0, 0, 0.2554963691083206, 0, -4.0879419057331301, 0, 0, 0, 0, -0.2554963691083206, 0, 0, 0, 4.0879419057331301, 0, 0, 0, 0, 0, 0, -0.2554963691083206, 0, 4.0879419057331301, 0, -4.0879419057331301, 0, 0, - //i11/2,5/2 + -0.1806632151650347, 0, 0, -0.1806632151650347, 0, 2.8906114426405547, 0, 0, 0, 0, 0.1806632151650347, 0, 0, 0, -2.8906114426405547, 0, 0, 0, 0, 0, 0, 0.1806632151650347, 0, -2.8906114426405547, 0, 2.8906114426405547, 0, 0, 0, 0, 1.6259689364853118, 0, 0, 0, 0, -3.2519378729706236, 0, -4.3359171639608318, 0, 0, 0, 0, 0, 0, -4.8779068094559346, 0, 13.0077514918824946, 0, 0, 0, 0, 0, 0, 0, 0, 0, - //i11/2,7/2 + 0, 0, -0.9387536031737643, 0, 0, 0, 0, 1.8775072063475287, 0, 2.5033429417967050, 0, 0, 0, 0, 0, 0, 2.8162608095212929, 0, -7.5100288253901146, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.3129178677245880, 0, 0, 1.5645893386229399, 0, 3.1291786772458812, 0, 0, 0, 0, 1.5645893386229399, 0, -18.7750720634752852, 0, 0, 0, 0, 0, 0, 0, 0, -0.3129178677245880, 0, 3.1291786772458812, 0, 0, 0, 0, - //i11/2,9/2 + 0.1399411247212932, 0, 0, -0.6997056236064662, 0, -1.3994112472129330, 0, 0, 0, 0, -0.6997056236064662, 0, 8.3964674832775970, 0, 0, 0, 0, 0, 0, 0, 0, 0.1399411247212932, 0, -1.3994112472129330, 0, 0, 0, 0, 0, 0, -1.5393523719342264, 0, 0, 0, 0, 15.3935237193422640, 0, 0, 0, 0, 0, 0, 0, 0, -7.6967618596711320, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - //i11/2,11/2 + 0, 0, 0.4641322034408583, 0, 0, 0, 0, -4.6413220344085833, 0, 0, 0, 0, 0, 0, 0, 0, 2.3206610172042916, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.4641322034408583, 0, 0, -6.9619830516128740, 0, 0, 0, 0, 0, 0, 6.9619830516128740, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.4641322034408583, 0, 0, 0, 0, 0, 0, - //i13/2,-13/2 + 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.4830841135800663, 0, 0, -7.2462617037009949, 0, 0, 0, 0, 0, 0, 7.2462617037009949, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.4830841135800663, 0, 0, 0, 0, 0, 0, - //i13/2,-11/2 + 0.1339834262980768, 0, 0, -2.0097513944711523, 0, 0, 0, 0, 0, 0, 2.0097513944711523, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.1339834262980768, 0, 0, 0, 0, 0, 0, 0, 0, 1.6078011155769223, 0, 0, 0, 0, -16.0780111557692216, 0, 0, 0, 0, 0, 0, 0, 0, 8.0390055778846108, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - //i13/2,-9/2 + 0, 0, 0.6563820568401703, 0, 0, 0, 0, -6.5638205684017032, 0, 0, 0, 0, 0, 0, 0, 0, 3.2819102842008516, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.3281910284200850, 0, 0, 1.6409551421004249, 0, 3.2819102842008507, 0, 0, 0, 0, 1.6409551421004249, 0, -19.6914617052051035, 0, 0, 0, 0, 0, 0, 0, 0, -0.3281910284200850, 0, 3.2819102842008507, 0, 0, 0, 0, - //i13/2,-7/2 + -0.1713921747991747, 0, 0, 0.8569608739958732, 0, 1.7139217479917468, 0, 0, 0, 0, 0.8569608739958732, 0, -10.2835304879504807, 0, 0, 0, 0, 0, 0, 0, 0, -0.1713921747991747, 0, 1.7139217479917468, 0, 0, 0, 0, 0, 0, -1.7139217479917466, 0, 0, 0, 0, 3.4278434959834931, 0, 4.5704579946446584, 0, 0, 0, 0, 0, 0, 5.1417652439752395, 0, -13.7113739839339726, 0, 0, 0, 0, 0, 0, 0, 0, 0, - //i13/2,-5/2 + 0, 0, -1.0839792909902080, 0, 0, 0, 0, 2.1679585819804159, 0, 2.8906114426405547, 0, 0, 0, 0, 0, 0, 3.2519378729706232, 0, -8.6718343279216636, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.2709948227475520, 0, 0, 0.2709948227475520, 0, -4.3359171639608318, 0, 0, 0, 0, -0.2709948227475520, 0, 0, 0, 4.3359171639608318, 0, 0, 0, 0, 0, 0, -0.2709948227475520, 0, 4.3359171639608318, 0, -4.3359171639608318, 0, 0, - //i13/2,-3/2 + 0.2019876150713442, 0, 0, 0.2019876150713442, 0, -3.2318018411415070, 0, 0, 0, 0, -0.2019876150713442, 0, 0, 0, 3.2318018411415070, 0, 0, 0, 0, 0, 0, -0.2019876150713442, 0, 3.2318018411415070, 0, -3.2318018411415070, 0, 0, 0, 0, 1.6159009205707533, 0, 0, 0, 0, 3.2318018411415066, 0, -6.4636036822830132, 0, 0, 0, 0, 0, 0, 1.6159009205707533, 0, -6.4636036822830132, 0, 2.5854414729132049, 0, 0, 0, 0, 0, 0, 0, - //i13/2,-1/2 + 0, 0, 1.3994112472129328, 0, 0, 0, 0, 2.7988224944258655, 0, -5.5976449888517310, 0, 0, 0, 0, 0, 0, 1.3994112472129328, 0, -5.5976449888517310, 0, 2.2390579955406920, 0, 0, 0, 0, 0, 0, 0, -0.2332352078688221, 0, 0, -0.6997056236064663, 0, 4.1982337416387976, 0, 0, 0, 0, -0.6997056236064663, 0, 8.3964674832775952, 0, -5.5976449888517301, 0, 0, 0, 0, 0, 0, -0.2332352078688221, 0, 4.1982337416387976, 0, -5.5976449888517301, 0, 0.7463526651802307, - //i13/2,1/2 + -0.2332352078688221, 0, 0, -0.6997056236064663, 0, 4.1982337416387976, 0, 0, 0, 0, -0.6997056236064663, 0, 8.3964674832775952, 0, -5.5976449888517301, 0, 0, 0, 0, 0, 0, -0.2332352078688221, 0, 4.1982337416387976, 0, -5.5976449888517301, 0, 0.7463526651802307, 0, 0, -1.3994112472129328, 0, 0, 0, 0, -2.7988224944258655, 0, 5.5976449888517310, 0, 0, 0, 0, 0, 0, -1.3994112472129328, 0, 5.5976449888517310, 0, -2.2390579955406920, 0, 0, 0, 0, 0, 0, 0, - //i13/2,3/2 + 0, 0, -1.6159009205707533, 0, 0, 0, 0, -3.2318018411415066, 0, 6.4636036822830132, 0, 0, 0, 0, 0, 0, -1.6159009205707533, 0, 6.4636036822830132, 0, -2.5854414729132049, 0, 0, 0, 0, 0, 0, 0, 0.2019876150713442, 0, 0, 0.2019876150713442, 0, -3.2318018411415070, 0, 0, 0, 0, -0.2019876150713442, 0, 0, 0, 3.2318018411415070, 0, 0, 0, 0, 0, 0, -0.2019876150713442, 0, 3.2318018411415070, 0, -3.2318018411415070, 0, 0, - //i13/2,5/2 + 0.2709948227475520, 0, 0, 0.2709948227475520, 0, -4.3359171639608318, 0, 0, 0, 0, -0.2709948227475520, 0, 0, 0, 4.3359171639608318, 0, 0, 0, 0, 0, 0, -0.2709948227475520, 0, 4.3359171639608318, 0, -4.3359171639608318, 0, 0, 0, 0, 1.0839792909902080, 0, 0, 0, 0, -2.1679585819804159, 0, -2.8906114426405547, 0, 0, 0, 0, 0, 0, -3.2519378729706232, 0, 8.6718343279216636, 0, 0, 0, 0, 0, 0, 0, 0, 0, - //i13/2,7/2 + 0, 0, 1.7139217479917466, 0, 0, 0, 0, -3.4278434959834931, 0, -4.5704579946446584, 0, 0, 0, 0, 0, 0, -5.1417652439752395, 0, 13.7113739839339726, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.1713921747991747, 0, 0, 0.8569608739958732, 0, 1.7139217479917468, 0, 0, 0, 0, 0.8569608739958732, 0, -10.2835304879504807, 0, 0, 0, 0, 0, 0, 0, 0, -0.1713921747991747, 0, 1.7139217479917468, 0, 0, 0, 0, - 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//j15/2,-11/2 + 0, 0, 0.6831841051919142, 0, 0, 0, 0, -10.2477615778787126, 0, 0, 0, 0, 0, 0, 0, 0, 10.2477615778787126, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.6831841051919142, 0, 0, 0, 0, 0, 0, -0.3415920525959572, 0, 0, 3.0743284733636154, 0, 4.0991046311514863, 0, 0, 0, 0, 1.7079602629797861, 0, -40.9910463115148644, 0, 0, 0, 0, 0, 0, 0, 0, -1.7079602629797861, 0, 20.4955231557574322, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - //j15/2,-9/2 + -0.1640955142100426, 0, 0, 1.4768596278903832, 0, 1.9691461705205107, 0, 0, 0, 0, 0.8204775710502128, 0, -19.6914617052051071, 0, 0, 0, 0, 0, 0, 0, 0, -0.8204775710502128, 0, 9.8457308526025535, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1.9691461705205107, 0, 0, 0, 0, 9.8457308526025535, 0, 6.5638205684017024, 0, 0, 0, 0, 0, 0, 9.8457308526025535, 0, -39.3829234104102142, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1.9691461705205107, 0, 6.5638205684017024, 0, 0, 0, 0, - //j15/2,-7/2 + 0, 0, -1.1368870716237374, 0, 0, 0, 0, 5.6844353581186864, 0, 3.7896235720791247, 0, 0, 0, 0, 0, 0, 5.6844353581186864, 0, -22.7377414324747456, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1.1368870716237374, 0, 3.7896235720791247, 0, 0, 0, 0, 0.2842217679059343, 0, 0, -0.2842217679059343, 0, -5.6844353581186855, 0, 0, 0, 0, -1.4211088395296716, 0, 11.3688707162373710, 0, 7.5792471441582485, 0, 0, 0, 0, 0, 0, -0.8526653037178029, 0, 17.0533060743560583, 0, -22.7377414324747456, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - //j15/2,-5/2 + 0.1916222768312404, 0, 0, -0.1916222768312404, 0, -3.8324455366248085, 0, 0, 0, 0, -0.9581113841562022, 0, 7.6648910732496169, 0, 5.1099273821664122, 0, 0, 0, 0, 0, 0, -0.5748668304937213, 0, 11.4973366098744254, 0, -15.3297821464992357, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.9162227683124053, 0, 0, 0, 0, 1.9162227683124053, 0, -10.2198547643328261, 0, 0, 0, 0, 0, 0, -1.9162227683124053, 0, 0, 0, 6.1319128585996969, 0, 0, 0, 0, 0, 0, 0, 0, -1.9162227683124053, 0, 10.2198547643328261, 0, -6.1319128585996969, 0, 0, - //j15/2,-3/2 + 0, 0, 1.4842997738594836, 0, 0, 0, 0, 1.4842997738594836, 0, -7.9162654605839124, 0, 0, 0, 0, 0, 0, -1.4842997738594836, 0, 0, 0, 4.7497592763503480, 0, 0, 0, 0, 0, 0, 0, 0, -1.4842997738594836, 0, 7.9162654605839124, 0, -4.7497592763503480, 0, 0, -0.2473832956432473, 0, 0, -0.7421498869297418, 0, 5.9371990954379337, 0, 0, 0, 0, -0.7421498869297418, 0, 11.8743981908758673, 0, -11.8743981908758673, 0, 0, 0, 0, 0, 0, -0.2473832956432473, 0, 5.9371990954379337, 0, -11.8743981908758673, 0, 3.1665061842335653, 0, 0, 0, 0, 0, 0, 0, 0, - //j15/2,-1/2 + -0.2181715595945335, 0, 0, -0.6545146787836006, 0, 5.2361174302688038, 0, 0, 0, 0, -0.6545146787836006, 0, 10.4722348605376077, 0, -10.4722348605376077, 0, 0, 0, 0, 0, 0, -0.2181715595945335, 0, 5.2361174302688038, 0, -10.4722348605376077, 0, 2.7925959628100294, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1.7453724767562677, 0, 0, 0, 0, -5.2361174302688038, 0, 10.4722348605376059, 0, 0, 0, 0, 0, 0, -5.2361174302688038, 0, 20.9444697210752118, 0, -8.3777878884300847, 0, 0, 0, 0, 0, 0, 0, 0, -1.7453724767562677, 0, 10.4722348605376059, 0, -8.3777878884300847, 0, 0.7978845608028652, - //j15/2,1/2 + 0, 0, -1.7453724767562677, 0, 0, 0, 0, -5.2361174302688038, 0, 10.4722348605376059, 0, 0, 0, 0, 0, 0, -5.2361174302688038, 0, 20.9444697210752118, 0, -8.3777878884300847, 0, 0, 0, 0, 0, 0, 0, 0, -1.7453724767562677, 0, 10.4722348605376059, 0, -8.3777878884300847, 0, 0.7978845608028652, 0.2181715595945335, 0, 0, 0.6545146787836006, 0, -5.2361174302688038, 0, 0, 0, 0, 0.6545146787836006, 0, -10.4722348605376077, 0, 10.4722348605376077, 0, 0, 0, 0, 0, 0, 0.2181715595945335, 0, -5.2361174302688038, 0, 10.4722348605376077, 0, -2.7925959628100294, 0, 0, 0, 0, 0, 0, 0, 0, - //j15/2,3/2 + 0.2473832956432473, 0, 0, 0.7421498869297418, 0, -5.9371990954379337, 0, 0, 0, 0, 0.7421498869297418, 0, -11.8743981908758673, 0, 11.8743981908758673, 0, 0, 0, 0, 0, 0, 0.2473832956432473, 0, -5.9371990954379337, 0, 11.8743981908758673, 0, -3.1665061842335653, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.4842997738594836, 0, 0, 0, 0, 1.4842997738594836, 0, -7.9162654605839124, 0, 0, 0, 0, 0, 0, -1.4842997738594836, 0, 0, 0, 4.7497592763503480, 0, 0, 0, 0, 0, 0, 0, 0, -1.4842997738594836, 0, 7.9162654605839124, 0, -4.7497592763503480, 0, 0, - //j15/2,5/2 + 0, 0, 1.9162227683124053, 0, 0, 0, 0, 1.9162227683124053, 0, -10.2198547643328261, 0, 0, 0, 0, 0, 0, -1.9162227683124053, 0, 0, 0, 6.1319128585996969, 0, 0, 0, 0, 0, 0, 0, 0, -1.9162227683124053, 0, 10.2198547643328261, 0, -6.1319128585996969, 0, 0, -0.1916222768312404, 0, 0, 0.1916222768312404, 0, 3.8324455366248085, 0, 0, 0, 0, 0.9581113841562022, 0, -7.6648910732496169, 0, -5.1099273821664122, 0, 0, 0, 0, 0, 0, 0.5748668304937213, 0, -11.4973366098744254, 0, 15.3297821464992357, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - //j15/2,7/2 + -0.2842217679059343, 0, 0, 0.2842217679059343, 0, 5.6844353581186855, 0, 0, 0, 0, 1.4211088395296716, 0, -11.3688707162373710, 0, -7.5792471441582485, 0, 0, 0, 0, 0, 0, 0.8526653037178029, 0, -17.0533060743560583, 0, 22.7377414324747456, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1.1368870716237374, 0, 0, 0, 0, 5.6844353581186864, 0, 3.7896235720791247, 0, 0, 0, 0, 0, 0, 5.6844353581186864, 0, -22.7377414324747456, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1.1368870716237374, 0, 3.7896235720791247, 0, 0, 0, 0, - //j15/2,9/2 + 0, 0, -1.9691461705205107, 0, 0, 0, 0, 9.8457308526025535, 0, 6.5638205684017024, 0, 0, 0, 0, 0, 0, 9.8457308526025535, 0, -39.3829234104102142, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1.9691461705205107, 0, 6.5638205684017024, 0, 0, 0, 0, 0.1640955142100426, 0, 0, -1.4768596278903832, 0, -1.9691461705205107, 0, 0, 0, 0, -0.8204775710502128, 0, 19.6914617052051071, 0, 0, 0, 0, 0, 0, 0, 0, 0.8204775710502128, 0, -9.8457308526025535, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - //j15/2,11/2 + 0.3415920525959572, 0, 0, -3.0743284733636154, 0, -4.0991046311514863, 0, 0, 0, 0, -1.7079602629797861, 0, 40.9910463115148644, 0, 0, 0, 0, 0, 0, 0, 0, 1.7079602629797861, 0, -20.4955231557574322, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.6831841051919142, 0, 0, 0, 0, -10.2477615778787126, 0, 0, 0, 0, 0, 0, 0, 0, 10.2477615778787126, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.6831841051919142, 0, 0, 0, 0, 0, 0, - //j15/2,13/2 + 0, 0, 1.8075352420099966, 0, 0, 0, 0, -27.1130286301499481, 0, 0, 0, 0, 0, 0, 0, 0, 27.1130286301499481, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1.8075352420099966, 0, 0, 0, 0, 0, 0, -0.1291096601435712, 0, 0, 2.7113028630149949, 0, 0, 0, 0, 0, 0, -4.5188381050249919, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.9037676210049984, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - //j15/2,15/2 + -0.5000395635705508, 0, 0, 10.5008308349815653, 0, 0, 0, 0, 0, 0, -17.5013847249692773, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 3.5002769449938556, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 15/2, mj = -15/2 + -0.500039563570550664, 0, 0, 14.0011077799754186, 0, 0, 0, 0, 0, 0, -35.0027694499385465, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 14.0011077799754186, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.500039563570550664, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.500039563570550664, 0, 0, 0, 0, -10.5008308349815639, 0, 0, 0, 0, 0, 0, 0, 0, 17.5013847249692732, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -3.50027694499385465, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 15/2, mj = -13/2 + 0, 0, -1.93664490215356767, 0, 0, 0, 0, 40.669542945224921, 0, 0, 0, 0, 0, 0, 0, 0, -67.7825715753748683, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 13.5565143150749737, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.129109660143571178, 0, 0, 1.80753524200999649, 0, 1.80753524200999649, 0, 0, 0, 0, 0, 0, -27.1130286301499473, 0, 0, 0, 0, 0, 0, 0, 0, -1.80753524200999649, 0, 27.1130286301499473, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.129109660143571178, 0, -1.80753524200999649, 0, 0, 0, 0, 0, 0, - // j = 15/2, mj = -11/2 + 0.341592052595957161, 0, 0, -4.78228873634340025, 0, -4.78228873634340025, 0, 0, 0, 0, 0, 0, 71.7343310451510038, 0, 0, 0, 0, 0, 0, 0, 0, 4.78228873634340025, 0, -71.7343310451510038, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.341592052595957161, 0, 4.78228873634340025, 0, 0, 0, 0, 0, 0, 0, 0, -1.02477615778787148, 0, 0, 0, 0, 9.22298542009084335, 0, 4.09910463115148593, 0, 0, 0, 0, 0, 0, 5.12388078893935741, 0, -40.9910463115148593, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -5.12388078893935741, 0, 20.4955231557574297, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 15/2, mj = -9/2 + 0, 0, 2.13324168473055283, 0, 0, 0, 0, -19.1991751625749755, 0, -8.53296673892221134, 0, 0, 0, 0, 0, 0, -10.6662084236527642, 0, 85.3296673892221134, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 10.6662084236527642, 0, -42.6648336946110567, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.164095514210042526, 0, 0, -0.656382056840170103, 0, -3.93829234104102062, 0, 0, 0, 0, -1.64095514210042526, 0, 19.6914617052051031, 0, 6.56382056840170103, 0, 0, 0, 0, 0, 0, -0.656382056840170103, 0, 19.6914617052051031, 0, -39.3829234104102062, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.164095514210042526, 0, -3.93829234104102062, 0, 6.56382056840170103, 0, 0, 0, 0, - // j = 15/2, mj = -7/2 + -0.284221767905934336, 0, 0, 1.13688707162373734, 0, 6.82132242974242407, 0, 0, 0, 0, 2.84221767905934336, 0, -34.1066121487121203, 0, -11.3688707162373734, 0, 0, 0, 0, 0, 0, 1.13688707162373734, 0, -34.1066121487121203, 0, 68.2132242974242407, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.284221767905934336, 0, 6.82132242974242407, 0, -11.3688707162373734, 0, 0, 0, 0, 0, 0, 1.42110883952967168, 0, 0, 0, 0, -1.42110883952967168, 0, -9.47405893019781121, 0, 0, 0, 0, 0, 0, -7.1055441976483584, 0, 18.9481178603956224, 0, 7.57924714415824896, 0, 0, 0, 0, 0, 0, 0, 0, -4.26332651858901504, 0, 28.4221767905934336, 0, -22.7377414324747469, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 15/2, mj = -5/2 + 0, 0, -2.10784504514364487, 0, 0, 0, 0, 2.10784504514364487, 0, 14.0523003009576325, 0, 0, 0, 0, 0, 0, 10.5392252257182244, 0, -28.104600601915265, 0, -11.241840240766106, 0, 0, 0, 0, 0, 0, 0, 0, 6.32353513543093462, 0, -42.1569009028728975, 0, 33.725520722298318, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.191622276831240443, 0, 0, -0.383244553662480886, 0, 5.74866830493721329, 0, 0, 0, 0, 0, 0, 5.74866830493721329, 0, -15.3297821464992355, 0, 0, 0, 0, 0, 0, 0.383244553662480886, 0, -5.74866830493721329, 0, 0, 0, 6.13191285859969418, 0, 0, 0, 0, 0, 0, 0, 0, 0.191622276831240443, 0, -5.74866830493721329, 0, 15.3297821464992355, 0, -6.13191285859969418, 0, 0, - // j = 15/2, mj = -3/2 + 0.247383295643247195, 0, 0, 0.49476659128649439, 0, -7.42149886929741585, 0, 0, 0, 0, 0, 0, -7.42149886929741585, 0, 19.7906636514597756, 0, 0, 0, 0, 0, 0, -0.49476659128649439, 0, 7.42149886929741585, 0, 0, 0, -7.91626546058391024, 0, 0, 0, 0, 0, 0, 0, 0, -0.247383295643247195, 0, 7.42149886929741585, 0, -19.7906636514597756, 0, 7.91626546058391024, 0, 0, 0, 0, -1.73168306950273036, 0, 0, 0, 0, -5.19504920850819109, 0, 13.8534645560218429, 0, 0, 0, 0, 0, 0, -5.19504920850819109, 0, 27.7069291120436858, 0, -16.6241574672262115, 0, 0, 0, 0, 0, 0, 0, 0, -1.73168306950273036, 0, 13.8534645560218429, 0, -16.6241574672262115, 0, 3.16650618423356409, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 15/2, mj = -1/2 + 0, 0, 1.96354403635080146, 0, 0, 0, 0, 5.89063210905240439, 0, -15.7083522908064117, 0, 0, 0, 0, 0, 0, 5.89063210905240439, 0, -31.4167045816128234, 0, 18.850022748967694, 0, 0, 0, 0, 0, 0, 0, 0, 1.96354403635080146, 0, -15.7083522908064117, 0, 18.850022748967694, 0, -3.5904805236128941, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.218171559594533496, 0, 0, 0.872686238378133983, 0, -6.98148990702507186, 0, 0, 0, 0, 1.30902935756720097, 0, -20.9444697210752156, 0, 20.9444697210752156, 0, 0, 0, 0, 0, 0, 0.872686238378133983, 0, -20.9444697210752156, 0, 41.8889394421504312, 0, -11.170383851240115, 0, 0, 0, 0, 0, 0, 0, 0, 0.218171559594533496, 0, -6.98148990702507186, 0, 20.9444697210752156, 0, -11.170383851240115, 0, 0.797884560802865356, - // j = 15/2, mj = 1/2 + -0.218171559594533496, 0, 0, -0.872686238378133983, 0, 6.98148990702507186, 0, 0, 0, 0, -1.30902935756720097, 0, 20.9444697210752156, 0, -20.9444697210752156, 0, 0, 0, 0, 0, 0, -0.872686238378133983, 0, 20.9444697210752156, 0, -41.8889394421504312, 0, 11.170383851240115, 0, 0, 0, 0, 0, 0, 0, 0, -0.218171559594533496, 0, 6.98148990702507186, 0, -20.9444697210752156, 0, 11.170383851240115, 0, -0.797884560802865356, 0, 0, 1.96354403635080146, 0, 0, 0, 0, 5.89063210905240439, 0, -15.7083522908064117, 0, 0, 0, 0, 0, 0, 5.89063210905240439, 0, -31.4167045816128234, 0, 18.850022748967694, 0, 0, 0, 0, 0, 0, 0, 0, 1.96354403635080146, 0, -15.7083522908064117, 0, 18.850022748967694, 0, -3.5904805236128941, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 15/2, mj = 3/2 + 0, 0, -1.73168306950273036, 0, 0, 0, 0, -5.19504920850819109, 0, 13.8534645560218429, 0, 0, 0, 0, 0, 0, -5.19504920850819109, 0, 27.7069291120436858, 0, -16.6241574672262115, 0, 0, 0, 0, 0, 0, 0, 0, -1.73168306950273036, 0, 13.8534645560218429, 0, -16.6241574672262115, 0, 3.16650618423356409, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.247383295643247195, 0, 0, -0.49476659128649439, 0, 7.42149886929741585, 0, 0, 0, 0, 0, 0, 7.42149886929741585, 0, -19.7906636514597756, 0, 0, 0, 0, 0, 0, 0.49476659128649439, 0, -7.42149886929741585, 0, 0, 0, 7.91626546058391024, 0, 0, 0, 0, 0, 0, 0, 0, 0.247383295643247195, 0, -7.42149886929741585, 0, 19.7906636514597756, 0, -7.91626546058391024, 0, 0, - // j = 15/2, mj = 5/2 + 0.191622276831240443, 0, 0, 0.383244553662480886, 0, -5.74866830493721329, 0, 0, 0, 0, 0, 0, -5.74866830493721329, 0, 15.3297821464992355, 0, 0, 0, 0, 0, 0, -0.383244553662480886, 0, 5.74866830493721329, 0, 0, 0, -6.13191285859969418, 0, 0, 0, 0, 0, 0, 0, 0, -0.191622276831240443, 0, 5.74866830493721329, 0, -15.3297821464992355, 0, 6.13191285859969418, 0, 0, 0, 0, -2.10784504514364487, 0, 0, 0, 0, 2.10784504514364487, 0, 14.0523003009576325, 0, 0, 0, 0, 0, 0, 10.5392252257182244, 0, -28.104600601915265, 0, -11.241840240766106, 0, 0, 0, 0, 0, 0, 0, 0, 6.32353513543093462, 0, -42.1569009028728975, 0, 33.725520722298318, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 15/2, mj = 7/2 + 0, 0, 1.42110883952967168, 0, 0, 0, 0, -1.42110883952967168, 0, -9.47405893019781121, 0, 0, 0, 0, 0, 0, -7.1055441976483584, 0, 18.9481178603956224, 0, 7.57924714415824896, 0, 0, 0, 0, 0, 0, 0, 0, -4.26332651858901504, 0, 28.4221767905934336, 0, -22.7377414324747469, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.284221767905934336, 0, 0, -1.13688707162373734, 0, -6.82132242974242407, 0, 0, 0, 0, -2.84221767905934336, 0, 34.1066121487121203, 0, 11.3688707162373734, 0, 0, 0, 0, 0, 0, -1.13688707162373734, 0, 34.1066121487121203, 0, -68.2132242974242407, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.284221767905934336, 0, -6.82132242974242407, 0, 11.3688707162373734, 0, 0, 0, 0, - // j = 15/2, mj = 9/2 + -0.164095514210042526, 0, 0, 0.656382056840170103, 0, 3.93829234104102062, 0, 0, 0, 0, 1.64095514210042526, 0, -19.6914617052051031, 0, -6.56382056840170103, 0, 0, 0, 0, 0, 0, 0.656382056840170103, 0, -19.6914617052051031, 0, 39.3829234104102062, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.164095514210042526, 0, 3.93829234104102062, 0, -6.56382056840170103, 0, 0, 0, 0, 0, 0, 2.13324168473055283, 0, 0, 0, 0, -19.1991751625749755, 0, -8.53296673892221134, 0, 0, 0, 0, 0, 0, -10.6662084236527642, 0, 85.3296673892221134, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 10.6662084236527642, 0, -42.6648336946110567, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 15/2, mj = 11/2 + 0, 0, -1.02477615778787148, 0, 0, 0, 0, 9.22298542009084335, 0, 4.09910463115148593, 0, 0, 0, 0, 0, 0, 5.12388078893935741, 0, -40.9910463115148593, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -5.12388078893935741, 0, 20.4955231557574297, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.341592052595957161, 0, 0, 4.78228873634340025, 0, 4.78228873634340025, 0, 0, 0, 0, 0, 0, -71.7343310451510038, 0, 0, 0, 0, 0, 0, 0, 0, -4.78228873634340025, 0, 71.7343310451510038, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.341592052595957161, 0, -4.78228873634340025, 0, 0, 0, 0, 0, 0, - // j = 15/2, mj = 13/2 + 0.129109660143571178, 0, 0, -1.80753524200999649, 0, -1.80753524200999649, 0, 0, 0, 0, 0, 0, 27.1130286301499473, 0, 0, 0, 0, 0, 0, 0, 0, 1.80753524200999649, 0, -27.1130286301499473, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.129109660143571178, 0, 1.80753524200999649, 0, 0, 0, 0, 0, 0, 0, 0, -1.93664490215356767, 0, 0, 0, 0, 40.669542945224921, 0, 0, 0, 0, 0, 0, 0, 0, -67.7825715753748683, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 13.5565143150749737, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 15/2, mj = 15/2 + 0, 0, 0.500039563570550664, 0, 0, 0, 0, -10.5008308349815639, 0, 0, 0, 0, 0, 0, 0, 0, 17.5013847249692732, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -3.50027694499385465, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.500039563570550664, 0, 0, -14.0011077799754186, 0, 0, 0, 0, 0, 0, 35.0027694499385465, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -14.0011077799754186, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.500039563570550664, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 17/2, mj = -17/2 + 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.51542898439728431, 0, 0, -14.4320115631239607, 0, 0, 0, 0, 0, 0, 36.0800289078099017, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -14.4320115631239607, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.51542898439728431, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 17/2, mj = -15/2 + 0.125009890892637666, 0, 0, -3.50027694499385465, 0, 0, 0, 0, 0, 0, 8.75069236248463662, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -3.50027694499385465, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.125009890892637666, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.00015825428220266, 0, 0, 0, 0, -42.0033233399262558, 0, 0, 0, 0, 0, 0, 0, 0, 70.005538899877093, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -14.0011077799754186, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 17/2, mj = -13/2 + 0, 0, 0.707162732524596178, 0, 0, 0, 0, -14.8504173830165197, 0, 0, 0, 0, 0, 0, 0, 0, 24.7506956383608662, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -4.95013912767217325, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.353581366262298089, 0, 0, 4.95013912767217325, 0, 4.95013912767217325, 0, 0, 0, 0, 0, 0, -74.2520869150825987, 0, 0, 0, 0, 0, 0, 0, 0, -4.95013912767217325, 0, 74.2520869150825987, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.353581366262298089, 0, -4.95013912767217325, 0, 0, 0, 0, 0, 0, - // j = 17/2, mj = -11/2 + -0.158126394107949853, 0, 0, 2.21376951751129794, 0, 2.21376951751129794, 0, 0, 0, 0, 0, 0, -33.2065427626694691, 0, 0, 0, 0, 0, 0, 0, 0, -2.21376951751129794, 0, 33.2065427626694691, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.158126394107949853, 0, -2.21376951751129794, 0, 0, 0, 0, 0, 0, 0, 0, -2.21376951751129794, 0, 0, 0, 0, 19.9239256576016814, 0, 8.85507807004519175, 0, 0, 0, 0, 0, 0, 11.0688475875564897, 0, -88.5507807004519175, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -11.0688475875564897, 0, 44.2753903502259587, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 17/2, mj = -9/2 + 0, 0, -1.18330958111587602, 0, 0, 0, 0, 10.6497862300428841, 0, 4.73323832446350406, 0, 0, 0, 0, 0, 0, 5.91654790557938008, 0, -47.3323832446350406, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -5.91654790557938008, 0, 23.6661916223175203, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.295827395278969004, 0, 0, -1.18330958111587602, 0, -7.0998574866952561, 0, 0, 0, 0, -2.95827395278969004, 0, 35.4992874334762805, 0, 11.8330958111587602, 0, 0, 0, 0, 0, 0, -1.18330958111587602, 0, 35.4992874334762805, 0, -70.998574866952561, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.295827395278969004, 0, -7.0998574866952561, 0, 11.8330958111587602, 0, 0, 0, 0, - // j = 17/2, mj = -7/2 + 0.183464362288218895, 0, 0, -0.733857449152875582, 0, -4.40314469491725349, 0, 0, 0, 0, -1.83464362288218895, 0, 22.0157234745862674, 0, 7.33857449152875582, 0, 0, 0, 0, 0, 0, -0.733857449152875582, 0, 22.0157234745862674, 0, -44.0314469491725349, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.183464362288218895, 0, -4.40314469491725349, 0, 7.33857449152875582, 0, 0, 0, 0, 0, 0, 2.20157234745862674, 0, 0, 0, 0, -2.20157234745862674, 0, -14.6771489830575116, 0, 0, 0, 0, 0, 0, -11.0078617372931337, 0, 29.3542979661150233, 0, 11.7417191864460093, 0, 0, 0, 0, 0, 0, 0, 0, -6.60471704237588023, 0, 44.0314469491725349, 0, -35.2251575593380279, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 17/2, mj = -5/2 + 0, 0, 1.55674673616078096, 0, 0, 0, 0, -1.55674673616078096, 0, -10.3783115744052064, 0, 0, 0, 0, 0, 0, -7.7837336808039048, 0, 20.7566231488104128, 0, 8.30264925952416512, 0, 0, 0, 0, 0, 0, 0, 0, -4.67024020848234288, 0, 31.1349347232156192, 0, -24.9079477785724953, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.25945778936013016, 0, 0, -0.51891557872026032, 0, 7.7837336808039048, 0, 0, 0, 0, 0, 0, 7.7837336808039048, 0, -20.7566231488104128, 0, 0, 0, 0, 0, 0, 0.51891557872026032, 0, -7.7837336808039048, 0, 0, 0, 8.30264925952416512, 0, 0, 0, 0, 0, 0, 0, 0, 0.25945778936013016, 0, -7.7837336808039048, 0, 20.7566231488104128, 0, -8.30264925952416512, 0, 0, - // j = 17/2, mj = -3/2 + -0.206975714696966254, 0, 0, -0.413951429393932508, 0, 6.20927144090898762, 0, 0, 0, 0, 0, 0, 6.20927144090898762, 0, -16.5580571757573003, 0, 0, 0, 0, 0, 0, 0.413951429393932508, 0, -6.20927144090898762, 0, 0, 0, 6.62322287030292013, 0, 0, 0, 0, 0, 0, 0, 0, 0.206975714696966254, 0, -6.20927144090898762, 0, 16.5580571757573003, 0, -6.62322287030292013, 0, 0, 0, 0, -2.06975714696966254, 0, 0, 0, 0, -6.20927144090898762, 0, 16.5580571757573003, 0, 0, 0, 0, 0, 0, -6.20927144090898762, 0, 33.1161143515146006, 0, -19.8696686109087604, 0, 0, 0, 0, 0, 0, 0, 0, -2.06975714696966254, 0, 16.5580571757573003, 0, -19.8696686109087604, 0, 3.78469878303024007, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 17/2, mj = -1/2 + 0, 0, -1.85124707101607532, 0, 0, 0, 0, -5.55374121304822595, 0, 14.8099765681286025, 0, 0, 0, 0, 0, 0, -5.55374121304822595, 0, 29.6199531362572051, 0, -17.771971881754323, 0, 0, 0, 0, 0, 0, 0, 0, -1.85124707101607532, 0, 14.8099765681286025, 0, -17.771971881754323, 0, 3.38513750128653772, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.231405883877009415, 0, 0, 0.925623535508037658, 0, -7.40498828406430127, 0, 0, 0, 0, 1.38843530326205649, 0, -22.2149648521929038, 0, 22.2149648521929038, 0, 0, 0, 0, 0, 0, 0.925623535508037658, 0, -22.2149648521929038, 0, 44.4299297043858076, 0, -11.847981254502882, 0, 0, 0, 0, 0, 0, 0, 0, 0.231405883877009415, 0, -7.40498828406430127, 0, 22.2149648521929038, 0, -11.847981254502882, 0, 0.84628437532163443, - // j = 17/2, mj = 1/2 + 0.231405883877009415, 0, 0, 0.925623535508037658, 0, -7.40498828406430127, 0, 0, 0, 0, 1.38843530326205649, 0, -22.2149648521929038, 0, 22.2149648521929038, 0, 0, 0, 0, 0, 0, 0.925623535508037658, 0, -22.2149648521929038, 0, 44.4299297043858076, 0, -11.847981254502882, 0, 0, 0, 0, 0, 0, 0, 0, 0.231405883877009415, 0, -7.40498828406430127, 0, 22.2149648521929038, 0, -11.847981254502882, 0, 0.84628437532163443, 0, 0, 1.85124707101607532, 0, 0, 0, 0, 5.55374121304822595, 0, -14.8099765681286025, 0, 0, 0, 0, 0, 0, 5.55374121304822595, 0, -29.6199531362572051, 0, 17.771971881754323, 0, 0, 0, 0, 0, 0, 0, 0, 1.85124707101607532, 0, -14.8099765681286025, 0, 17.771971881754323, 0, -3.38513750128653772, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 17/2, mj = 3/2 + 0, 0, 2.06975714696966254, 0, 0, 0, 0, 6.20927144090898762, 0, -16.5580571757573003, 0, 0, 0, 0, 0, 0, 6.20927144090898762, 0, -33.1161143515146006, 0, 19.8696686109087604, 0, 0, 0, 0, 0, 0, 0, 0, 2.06975714696966254, 0, -16.5580571757573003, 0, 19.8696686109087604, 0, -3.78469878303024007, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.206975714696966254, 0, 0, -0.413951429393932508, 0, 6.20927144090898762, 0, 0, 0, 0, 0, 0, 6.20927144090898762, 0, -16.5580571757573003, 0, 0, 0, 0, 0, 0, 0.413951429393932508, 0, -6.20927144090898762, 0, 0, 0, 6.62322287030292013, 0, 0, 0, 0, 0, 0, 0, 0, 0.206975714696966254, 0, -6.20927144090898762, 0, 16.5580571757573003, 0, -6.62322287030292013, 0, 0, - // j = 17/2, mj = 5/2 + -0.25945778936013016, 0, 0, -0.51891557872026032, 0, 7.7837336808039048, 0, 0, 0, 0, 0, 0, 7.7837336808039048, 0, -20.7566231488104128, 0, 0, 0, 0, 0, 0, 0.51891557872026032, 0, -7.7837336808039048, 0, 0, 0, 8.30264925952416512, 0, 0, 0, 0, 0, 0, 0, 0, 0.25945778936013016, 0, -7.7837336808039048, 0, 20.7566231488104128, 0, -8.30264925952416512, 0, 0, 0, 0, -1.55674673616078096, 0, 0, 0, 0, 1.55674673616078096, 0, 10.3783115744052064, 0, 0, 0, 0, 0, 0, 7.7837336808039048, 0, -20.7566231488104128, 0, -8.30264925952416512, 0, 0, 0, 0, 0, 0, 0, 0, 4.67024020848234288, 0, -31.1349347232156192, 0, 24.9079477785724953, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 17/2, mj = 7/2 + 0, 0, -2.20157234745862674, 0, 0, 0, 0, 2.20157234745862674, 0, 14.6771489830575116, 0, 0, 0, 0, 0, 0, 11.0078617372931337, 0, -29.3542979661150233, 0, -11.7417191864460093, 0, 0, 0, 0, 0, 0, 0, 0, 6.60471704237588023, 0, -44.0314469491725349, 0, 35.2251575593380279, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.183464362288218895, 0, 0, -0.733857449152875582, 0, -4.40314469491725349, 0, 0, 0, 0, -1.83464362288218895, 0, 22.0157234745862674, 0, 7.33857449152875582, 0, 0, 0, 0, 0, 0, -0.733857449152875582, 0, 22.0157234745862674, 0, -44.0314469491725349, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.183464362288218895, 0, -4.40314469491725349, 0, 7.33857449152875582, 0, 0, 0, 0, - // j = 17/2, mj = 9/2 + 0.295827395278969004, 0, 0, -1.18330958111587602, 0, -7.0998574866952561, 0, 0, 0, 0, -2.95827395278969004, 0, 35.4992874334762805, 0, 11.8330958111587602, 0, 0, 0, 0, 0, 0, -1.18330958111587602, 0, 35.4992874334762805, 0, -70.998574866952561, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.295827395278969004, 0, -7.0998574866952561, 0, 11.8330958111587602, 0, 0, 0, 0, 0, 0, 1.18330958111587602, 0, 0, 0, 0, -10.6497862300428841, 0, -4.73323832446350406, 0, 0, 0, 0, 0, 0, -5.91654790557938008, 0, 47.3323832446350406, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 5.91654790557938008, 0, -23.6661916223175203, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 17/2, mj = 11/2 + 0, 0, 2.21376951751129794, 0, 0, 0, 0, -19.9239256576016814, 0, -8.85507807004519175, 0, 0, 0, 0, 0, 0, -11.0688475875564897, 0, 88.5507807004519175, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 11.0688475875564897, 0, -44.2753903502259587, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.158126394107949853, 0, 0, 2.21376951751129794, 0, 2.21376951751129794, 0, 0, 0, 0, 0, 0, -33.2065427626694691, 0, 0, 0, 0, 0, 0, 0, 0, -2.21376951751129794, 0, 33.2065427626694691, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.158126394107949853, 0, -2.21376951751129794, 0, 0, 0, 0, 0, 0, - // j = 17/2, mj = 13/2 + -0.353581366262298089, 0, 0, 4.95013912767217325, 0, 4.95013912767217325, 0, 0, 0, 0, 0, 0, -74.2520869150825987, 0, 0, 0, 0, 0, 0, 0, 0, -4.95013912767217325, 0, 74.2520869150825987, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.353581366262298089, 0, -4.95013912767217325, 0, 0, 0, 0, 0, 0, 0, 0, -0.707162732524596178, 0, 0, 0, 0, 14.8504173830165197, 0, 0, 0, 0, 0, 0, 0, 0, -24.7506956383608662, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 4.95013912767217325, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 17/2, mj = 15/2 + 0, 0, -2.00015825428220266, 0, 0, 0, 0, 42.0033233399262558, 0, 0, 0, 0, 0, 0, 0, 0, -70.005538899877093, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 14.0011077799754186, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.125009890892637666, 0, 0, -3.50027694499385465, 0, 0, 0, 0, 0, 0, 8.75069236248463662, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -3.50027694499385465, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.125009890892637666, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 17/2, mj = 17/2 + 0.51542898439728431, 0, 0, -14.4320115631239607, 0, 0, 0, 0, 0, 0, 36.0800289078099017, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -14.4320115631239607, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.51542898439728431, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 17/2, mj = -17/2 + -0.51542898439728431, 0, 0, 18.5554434383022352, 0, 0, 0, 0, 0, 0, -64.944052034057823, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 43.296034689371882, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -4.63886085957555879, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.51542898439728431, 0, 0, 0, 0, -14.4320115631239607, 0, 0, 0, 0, 0, 0, 0, 0, 36.0800289078099017, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -14.4320115631239607, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.51542898439728431, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 17/2, mj = -15/2 + 0, 0, -2.12516814517484032, 0, 0, 0, 0, 59.504708064895529, 0, 0, 0, 0, 0, 0, 0, 0, -148.761770162238823, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 59.504708064895529, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.12516814517484032, 0, 0, 0, 0, 0, 0, 0, 0, -0.125009890892637666, 0, 0, 2.50019781785275332, 0, 2.00015825428220266, 0, 0, 0, 0, -1.75013847249692732, 0, -42.0033233399262558, 0, 0, 0, 0, 0, 0, 0, 0, -3.50027694499385465, 0, 70.005538899877093, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.875069236248463662, 0, -14.0011077799754186, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 17/2, mj = -13/2 + 0.353581366262298089, 0, 0, -7.07162732524596178, 0, -5.65730186019676943, 0, 0, 0, 0, 4.95013912767217325, 0, 118.803339064132158, 0, 0, 0, 0, 0, 0, 0, 0, 9.9002782553443465, 0, -198.00556510688693, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.47506956383608662, 0, 39.601113021377386, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1.06074409878689427, 0, 0, 0, 0, 14.8504173830165197, 0, 4.95013912767217325, 0, 0, 0, 0, 0, 0, 0, 0, -74.2520869150825987, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -14.8504173830165197, 0, 74.2520869150825987, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.06074409878689427, 0, -4.95013912767217325, 0, 0, 0, 0, 0, 0, - // j = 17/2, mj = -11/2 + 0, 0, 2.37189591161924779, 0, 0, 0, 0, -33.2065427626694691, 0, -11.0688475875564897, 0, 0, 0, 0, 0, 0, 0, 0, 166.032713813347345, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 33.2065427626694691, 0, -166.032713813347345, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.37189591161924779, 0, 11.0688475875564897, 0, 0, 0, 0, 0, 0, 0.158126394107949853, 0, 0, -1.26501115286359882, 0, -4.42753903502259587, 0, 0, 0, 0, -2.21376951751129794, 0, 39.8478513152033629, 0, 8.85507807004519175, 0, 0, 0, 0, 0, 0, 0, 0, 22.1376951751129794, 0, -88.5507807004519175, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.790631970539749263, 0, -22.1376951751129794, 0, 44.2753903502259587, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 17/2, mj = -9/2 + -0.295827395278969004, 0, 0, 2.36661916223175203, 0, 8.28316706781113211, 0, 0, 0, 0, 4.14158353390556606, 0, -74.548503610300189, 0, -16.5663341356222642, 0, 0, 0, 0, 0, 0, 0, 0, -41.4158353390556606, 0, 165.663341356222642, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1.47913697639484502, 0, 41.4158353390556606, 0, -82.8316706781113211, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.47913697639484502, 0, 0, 0, 0, -5.91654790557938008, 0, -11.8330958111587602, 0, 0, 0, 0, 0, 0, -14.7913697639484502, 0, 59.1654790557938008, 0, 11.8330958111587602, 0, 0, 0, 0, 0, 0, 0, 0, -5.91654790557938008, 0, 59.1654790557938008, 0, -70.998574866952561, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.47913697639484502, 0, -11.8330958111587602, 0, 11.8330958111587602, 0, 0, 0, 0, - // j = 17/2, mj = -7/2 + 0, 0, -2.38503670974684564, 0, 0, 0, 0, 9.54014683898738256, 0, 19.0802936779747651, 0, 0, 0, 0, 0, 0, 23.8503670974684564, 0, -95.4014683898738256, 0, -19.0802936779747651, 0, 0, 0, 0, 0, 0, 0, 0, 9.54014683898738256, 0, -95.4014683898738256, 0, 114.481762067848591, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.38503670974684564, 0, 19.0802936779747651, 0, -19.0802936779747651, 0, 0, 0, 0, -0.183464362288218895, 0, 0, 0, 0, 6.60471704237588023, 0, 0, 0, 0, 1.10078617372931337, 0, -6.60471704237588023, 0, -22.0157234745862674, 0, 0, 0, 0, 0, 0, 1.46771489830575116, 0, -33.0235852118794012, 0, 44.0314469491725349, 0, 11.7417191864460093, 0, 0, 0, 0, 0, 0, 0, 0, 0.550393086864656686, 0, -19.8141511271276407, 0, 66.0471704237588023, 0, -35.2251575593380279, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 17/2, mj = -5/2 + 0.25945778936013016, 0, 0, 0, 0, -9.34048041696468576, 0, 0, 0, 0, -1.55674673616078096, 0, 9.34048041696468576, 0, 31.1349347232156192, 0, 0, 0, 0, 0, 0, -2.07566231488104128, 0, 46.7024020848234288, 0, -62.2698694464312384, 0, -16.6052985190483302, 0, 0, 0, 0, 0, 0, 0, 0, -0.77837336808039048, 0, 28.0214412508940573, 0, -93.4048041696468576, 0, 49.8158955571449907, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1.81620452552091112, 0, 0, 0, 0, -3.63240905104182224, 0, 18.1620452552091112, 0, 0, 0, 0, 0, 0, 0, 0, 18.1620452552091112, 0, -29.0592724083345779, 0, 0, 0, 0, 0, 0, 0, 0, 3.63240905104182224, 0, -18.1620452552091112, 0, 0, 0, 8.30264925952416512, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.81620452552091112, 0, -18.1620452552091112, 0, 29.0592724083345779, 0, -8.30264925952416512, 0, 0, - // j = 17/2, mj = -3/2 + 0, 0, 2.27673286166662879, 0, 0, 0, 0, 4.55346572333325759, 0, -22.7673286166662879, 0, 0, 0, 0, 0, 0, 0, 0, -22.7673286166662879, 0, 36.4277257866660607, 0, 0, 0, 0, 0, 0, 0, 0, -4.55346572333325759, 0, 22.7673286166662879, 0, 0, 0, -10.4079216533331602, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.27673286166662879, 0, 22.7673286166662879, 0, -36.4277257866660607, 0, 10.4079216533331602, 0, 0, 0.206975714696966254, 0, 0, 0.827902858787865016, 0, -8.27902858787865016, 0, 0, 0, 0, 1.24185428818179752, 0, -24.8370857636359505, 0, 33.1161143515146006, 0, 0, 0, 0, 0, 0, 0.827902858787865016, 0, -24.8370857636359505, 0, 66.2322287030292013, 0, -26.4928914812116805, 0, 0, 0, 0, 0, 0, 0, 0, 0.206975714696966254, 0, -8.27902858787865016, 0, 33.1161143515146006, 0, -26.4928914812116805, 0, 3.78469878303024007, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 17/2, mj = -1/2 + -0.231405883877009415, 0, 0, -0.925623535508037658, 0, 9.25623535508037658, 0, 0, 0, 0, -1.38843530326205649, 0, 27.7687060652411297, 0, -37.0249414203215063, 0, 0, 0, 0, 0, 0, -0.925623535508037658, 0, 27.7687060652411297, 0, -74.0498828406430127, 0, 29.6199531362572051, 0, 0, 0, 0, 0, 0, 0, 0, -0.231405883877009415, 0, 9.25623535508037658, 0, -37.0249414203215063, 0, 29.6199531362572051, 0, -4.23142187660817215, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.08265295489308473, 0, 0, 0, 0, 8.33061181957233892, 0, -22.2149648521929038, 0, 0, 0, 0, 0, 0, 12.4959177293585084, 0, -66.6448945565787114, 0, 39.9869367339472268, 0, 0, 0, 0, 0, 0, 0, 0, 8.33061181957233892, 0, -66.6448945565787114, 0, 79.9738734678944537, 0, -15.2331187557894197, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.08265295489308473, 0, -22.2149648521929038, 0, 39.9869367339472268, 0, -15.2331187557894197, 0, 0.84628437532163443, - // j = 17/2, mj = 1/2 + 0, 0, -2.08265295489308473, 0, 0, 0, 0, -8.33061181957233892, 0, 22.2149648521929038, 0, 0, 0, 0, 0, 0, -12.4959177293585084, 0, 66.6448945565787114, 0, -39.9869367339472268, 0, 0, 0, 0, 0, 0, 0, 0, -8.33061181957233892, 0, 66.6448945565787114, 0, -79.9738734678944537, 0, 15.2331187557894197, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.08265295489308473, 0, 22.2149648521929038, 0, -39.9869367339472268, 0, 15.2331187557894197, 0, -0.84628437532163443, -0.231405883877009415, 0, 0, -0.925623535508037658, 0, 9.25623535508037658, 0, 0, 0, 0, -1.38843530326205649, 0, 27.7687060652411297, 0, -37.0249414203215063, 0, 0, 0, 0, 0, 0, -0.925623535508037658, 0, 27.7687060652411297, 0, -74.0498828406430127, 0, 29.6199531362572051, 0, 0, 0, 0, 0, 0, 0, 0, -0.231405883877009415, 0, 9.25623535508037658, 0, -37.0249414203215063, 0, 29.6199531362572051, 0, -4.23142187660817215, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 17/2, mj = 3/2 + 0.206975714696966254, 0, 0, 0.827902858787865016, 0, -8.27902858787865016, 0, 0, 0, 0, 1.24185428818179752, 0, -24.8370857636359505, 0, 33.1161143515146006, 0, 0, 0, 0, 0, 0, 0.827902858787865016, 0, -24.8370857636359505, 0, 66.2322287030292013, 0, -26.4928914812116805, 0, 0, 0, 0, 0, 0, 0, 0, 0.206975714696966254, 0, -8.27902858787865016, 0, 33.1161143515146006, 0, -26.4928914812116805, 0, 3.78469878303024007, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.27673286166662879, 0, 0, 0, 0, -4.55346572333325759, 0, 22.7673286166662879, 0, 0, 0, 0, 0, 0, 0, 0, 22.7673286166662879, 0, -36.4277257866660607, 0, 0, 0, 0, 0, 0, 0, 0, 4.55346572333325759, 0, -22.7673286166662879, 0, 0, 0, 10.4079216533331602, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.27673286166662879, 0, -22.7673286166662879, 0, 36.4277257866660607, 0, -10.4079216533331602, 0, 0, - // j = 17/2, mj = 5/2 + 0, 0, 1.81620452552091112, 0, 0, 0, 0, 3.63240905104182224, 0, -18.1620452552091112, 0, 0, 0, 0, 0, 0, 0, 0, -18.1620452552091112, 0, 29.0592724083345779, 0, 0, 0, 0, 0, 0, 0, 0, -3.63240905104182224, 0, 18.1620452552091112, 0, 0, 0, -8.30264925952416512, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1.81620452552091112, 0, 18.1620452552091112, 0, -29.0592724083345779, 0, 8.30264925952416512, 0, 0, 0.25945778936013016, 0, 0, 0, 0, -9.34048041696468576, 0, 0, 0, 0, -1.55674673616078096, 0, 9.34048041696468576, 0, 31.1349347232156192, 0, 0, 0, 0, 0, 0, -2.07566231488104128, 0, 46.7024020848234288, 0, -62.2698694464312384, 0, -16.6052985190483302, 0, 0, 0, 0, 0, 0, 0, 0, -0.77837336808039048, 0, 28.0214412508940573, 0, -93.4048041696468576, 0, 49.8158955571449907, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 17/2, mj = 7/2 + -0.183464362288218895, 0, 0, 0, 0, 6.60471704237588023, 0, 0, 0, 0, 1.10078617372931337, 0, -6.60471704237588023, 0, -22.0157234745862674, 0, 0, 0, 0, 0, 0, 1.46771489830575116, 0, -33.0235852118794012, 0, 44.0314469491725349, 0, 11.7417191864460093, 0, 0, 0, 0, 0, 0, 0, 0, 0.550393086864656686, 0, -19.8141511271276407, 0, 66.0471704237588023, 0, -35.2251575593380279, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.38503670974684564, 0, 0, 0, 0, -9.54014683898738256, 0, -19.0802936779747651, 0, 0, 0, 0, 0, 0, -23.8503670974684564, 0, 95.4014683898738256, 0, 19.0802936779747651, 0, 0, 0, 0, 0, 0, 0, 0, -9.54014683898738256, 0, 95.4014683898738256, 0, -114.481762067848591, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.38503670974684564, 0, -19.0802936779747651, 0, 19.0802936779747651, 0, 0, 0, 0, - // j = 17/2, mj = 9/2 + 0, 0, -1.47913697639484502, 0, 0, 0, 0, 5.91654790557938008, 0, 11.8330958111587602, 0, 0, 0, 0, 0, 0, 14.7913697639484502, 0, -59.1654790557938008, 0, -11.8330958111587602, 0, 0, 0, 0, 0, 0, 0, 0, 5.91654790557938008, 0, -59.1654790557938008, 0, 70.998574866952561, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1.47913697639484502, 0, 11.8330958111587602, 0, -11.8330958111587602, 0, 0, 0, 0, -0.295827395278969004, 0, 0, 2.36661916223175203, 0, 8.28316706781113211, 0, 0, 0, 0, 4.14158353390556606, 0, -74.548503610300189, 0, -16.5663341356222642, 0, 0, 0, 0, 0, 0, 0, 0, -41.4158353390556606, 0, 165.663341356222642, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1.47913697639484502, 0, 41.4158353390556606, 0, -82.8316706781113211, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 17/2, mj = 11/2 + 0.158126394107949853, 0, 0, -1.26501115286359882, 0, -4.42753903502259587, 0, 0, 0, 0, -2.21376951751129794, 0, 39.8478513152033629, 0, 8.85507807004519175, 0, 0, 0, 0, 0, 0, 0, 0, 22.1376951751129794, 0, -88.5507807004519175, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.790631970539749263, 0, -22.1376951751129794, 0, 44.2753903502259587, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.37189591161924779, 0, 0, 0, 0, 33.2065427626694691, 0, 11.0688475875564897, 0, 0, 0, 0, 0, 0, 0, 0, -166.032713813347345, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -33.2065427626694691, 0, 166.032713813347345, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.37189591161924779, 0, -11.0688475875564897, 0, 0, 0, 0, 0, 0, - // j = 17/2, mj = 13/2 + 0, 0, 1.06074409878689427, 0, 0, 0, 0, -14.8504173830165197, 0, -4.95013912767217325, 0, 0, 0, 0, 0, 0, 0, 0, 74.2520869150825987, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 14.8504173830165197, 0, -74.2520869150825987, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1.06074409878689427, 0, 4.95013912767217325, 0, 0, 0, 0, 0, 0, 0.353581366262298089, 0, 0, -7.07162732524596178, 0, -5.65730186019676943, 0, 0, 0, 0, 4.95013912767217325, 0, 118.803339064132158, 0, 0, 0, 0, 0, 0, 0, 0, 9.9002782553443465, 0, -198.00556510688693, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.47506956383608662, 0, 39.601113021377386, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 17/2, mj = 15/2 + -0.125009890892637666, 0, 0, 2.50019781785275332, 0, 2.00015825428220266, 0, 0, 0, 0, -1.75013847249692732, 0, -42.0033233399262558, 0, 0, 0, 0, 0, 0, 0, 0, -3.50027694499385465, 0, 70.005538899877093, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.875069236248463662, 0, -14.0011077799754186, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.12516814517484032, 0, 0, 0, 0, -59.504708064895529, 0, 0, 0, 0, 0, 0, 0, 0, 148.761770162238823, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -59.504708064895529, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.12516814517484032, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 17/2, mj = 17/2 + 0, 0, -0.51542898439728431, 0, 0, 0, 0, 14.4320115631239607, 0, 0, 0, 0, 0, 0, 0, 0, -36.0800289078099017, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 14.4320115631239607, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.51542898439728431, 0, 0, 0, 0, 0, 0, 0, 0, -0.51542898439728431, 0, 0, 18.5554434383022352, 0, 0, 0, 0, 0, 0, -64.944052034057823, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 43.296034689371882, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -4.63886085957555879, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 19/2, mj = -19/2 + 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.52955294149244958, 0, 0, -19.0639058937281849, 0, 0, 0, 0, 0, 0, 66.723670628048647, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -44.4824470853657647, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 4.76597647343204622, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 19/2, mj = -17/2 + 0.121487776695804978, 0, 0, -4.37355996104897921, 0, 0, 0, 0, 0, 0, 15.3074598636714272, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -10.2049732424476182, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.0933899902622448, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.18677998052448961, 0, 0, 0, 0, -61.229839454685709, 0, 0, 0, 0, 0, 0, 0, 0, 153.074598636714272, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -61.229839454685709, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.18677998052448961, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 19/2, mj = -15/2 + 0, 0, 0.728926660174829869, 0, 0, 0, 0, -20.4099464848952363, 0, 0, 0, 0, 0, 0, 0, 0, 51.0248662122380908, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -20.4099464848952363, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.728926660174829869, 0, 0, 0, 0, 0, 0, 0, 0, -0.364463330087414934, 0, 0, 7.28926660174829869, 0, 5.83141328139863895, 0, 0, 0, 0, -5.10248662122380908, 0, -122.459678909371418, 0, 0, 0, 0, 0, 0, 0, 0, -10.2049732424476182, 0, 204.099464848952363, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.55124331061190454, 0, -40.8198929697904727, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 19/2, mj = -13/2 + -0.153105222743980097, 0, 0, 3.06210445487960195, 0, 2.44968356390368156, 0, 0, 0, 0, -2.14347311841572136, 0, -51.4433548419773127, 0, 0, 0, 0, 0, 0, 0, 0, -4.28694623683144273, 0, 85.7389247366288545, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.07173655920786068, 0, -17.1477849473257709, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.44968356390368156, 0, 0, 0, 0, 34.2955698946515418, 0, 11.4318566315505139, 0, 0, 0, 0, 0, 0, 0, 0, -171.477849473257709, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -34.2955698946515418, 0, 171.477849473257709, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.44968356390368156, 0, -11.4318566315505139, 0, 0, 0, 0, 0, 0, - // j = 19/2, mj = -11/2 + 0, 0, -1.22484178195184078, 0, 0, 0, 0, 17.1477849473257709, 0, 5.71592831577525697, 0, 0, 0, 0, 0, 0, 0, 0, -85.7389247366288545, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -17.1477849473257709, 0, 85.7389247366288545, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.22484178195184078, 0, -5.71592831577525697, 0, 0, 0, 0, 0, 0, 0.306210445487960195, 0, 0, -2.44968356390368156, 0, -8.57389247366288545, 0, 0, 0, 0, -4.28694623683144273, 0, 77.1650322629659691, 0, 17.1477849473257709, 0, 0, 0, 0, 0, 0, 0, 0, 42.8694623683144273, 0, -171.477849473257709, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.53105222743980097, 0, -42.8694623683144273, 0, 85.7389247366288545, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 19/2, mj = -9/2 + 0.176790683131149045, 0, 0, -1.41432546504919236, 0, -4.95013912767217325, 0, 0, 0, 0, -2.47506956383608662, 0, 44.5512521490495592, 0, 9.9002782553443465, 0, 0, 0, 0, 0, 0, 0, 0, 24.7506956383608662, 0, -99.002782553443465, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.883953415655745223, 0, -24.7506956383608662, 0, 49.5013912767217325, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.47506956383608662, 0, 0, 0, 0, -9.9002782553443465, 0, -19.800556510688693, 0, 0, 0, 0, 0, 0, -24.7506956383608662, 0, 99.002782553443465, 0, 19.800556510688693, 0, 0, 0, 0, 0, 0, 0, 0, -9.9002782553443465, 0, 99.002782553443465, 0, -118.803339064132158, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.47506956383608662, 0, -19.800556510688693, 0, 19.800556510688693, 0, 0, 0, 0, - // j = 19/2, mj = -7/2 + 0, 0, 1.62031337522288607, 0, 0, 0, 0, -6.48125350089154427, 0, -12.9625070017830885, 0, 0, 0, 0, 0, 0, -16.2031337522288607, 0, 64.8125350089154427, 0, 12.9625070017830885, 0, 0, 0, 0, 0, 0, 0, 0, -6.48125350089154427, 0, 64.8125350089154427, 0, -77.7750420106985312, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.62031337522288607, 0, -12.9625070017830885, 0, 12.9625070017830885, 0, 0, 0, 0, -0.270052229203814345, 0, 0, 0, 0, 9.7218802513373164, 0, 0, 0, 0, 1.62031337522288607, 0, -9.7218802513373164, 0, -32.4062675044577213, 0, 0, 0, 0, 0, 0, 2.16041783363051476, 0, -48.609401256686582, 0, 64.8125350089154427, 0, 17.2833426690441181, 0, 0, 0, 0, 0, 0, 0, 0, 0.810156687611443034, 0, -29.1656407540119492, 0, 97.218802513373164, 0, -51.8500280071323542, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 19/2, mj = -5/2 + -0.198164159898117403, 0, 0, 0, 0, 7.13390975633222651, 0, 0, 0, 0, 1.18898495938870442, 0, -7.13390975633222651, 0, -23.7796991877740884, 0, 0, 0, 0, 0, 0, 1.58531327918493922, 0, -35.6695487816611326, 0, 47.5593983755481767, 0, 12.6825062334795138, 0, 0, 0, 0, 0, 0, 0, 0, 0.594492479694352209, 0, -21.4017292689966795, 0, 71.3390975633222651, 0, -38.0475187004385414, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.37796991877740884, 0, 0, 0, 0, -4.75593983755481767, 0, 23.7796991877740884, 0, 0, 0, 0, 0, 0, 0, 0, 23.7796991877740884, 0, -38.0475187004385414, 0, 0, 0, 0, 0, 0, 0, 0, 4.75593983755481767, 0, -23.7796991877740884, 0, 0, 0, 10.8707196286967261, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.37796991877740884, 0, -23.7796991877740884, 0, 38.0475187004385414, 0, -10.8707196286967261, 0, 0, - // j = 19/2, mj = -3/2 + 0, 0, -1.9416043082307367, 0, 0, 0, 0, -3.88320861646147339, 0, 19.416043082307367, 0, 0, 0, 0, 0, 0, 0, 0, 19.416043082307367, 0, -31.0656689316917871, 0, 0, 0, 0, 0, 0, 0, 0, 3.88320861646147339, 0, -19.416043082307367, 0, 0, 0, 8.87590540905479632, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.9416043082307367, 0, -19.416043082307367, 0, 31.0656689316917871, 0, -8.87590540905479632, 0, 0, 0.242700538528842087, 0, 0, 0.970802154115368348, 0, -9.70802154115368348, 0, 0, 0, 0, 1.45620323117305252, 0, -29.1240646234610504, 0, 38.8320861646147339, 0, 0, 0, 0, 0, 0, 0.970802154115368348, 0, -29.1240646234610504, 0, 77.6641723292294678, 0, -31.0656689316917871, 0, 0, 0, 0, 0, 0, 0, 0, 0.242700538528842087, 0, -9.70802154115368348, 0, 38.8320861646147339, 0, -31.0656689316917871, 0, 4.43795270452739816, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 19/2, mj = -1/2 + 0.219530897104735508, 0, 0, 0.878123588418942033, 0, -8.78123588418942033, 0, 0, 0, 0, 1.31718538262841305, 0, -26.343707652568261, 0, 35.1249435367576813, 0, 0, 0, 0, 0, 0, 0.878123588418942033, 0, -26.343707652568261, 0, 70.2498870735153626, 0, -28.0999548294061451, 0, 0, 0, 0, 0, 0, 0, 0, 0.219530897104735508, 0, -8.78123588418942033, 0, 35.1249435367576813, 0, -28.0999548294061451, 0, 4.01427926134373501, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.19530897104735508, 0, 0, 0, 0, 8.78123588418942033, 0, -23.4166290245051209, 0, 0, 0, 0, 0, 0, 13.1718538262841305, 0, -70.2498870735153626, 0, 42.1499322441092176, 0, 0, 0, 0, 0, 0, 0, 0, 8.78123588418942033, 0, -70.2498870735153626, 0, 84.2998644882184352, 0, -16.05711704537494, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.19530897104735508, 0, -23.4166290245051209, 0, 42.1499322441092176, 0, -16.05711704537494, 0, 0.892062058076385557, - // j = 19/2, mj = 1/2 + 0, 0, 2.19530897104735508, 0, 0, 0, 0, 8.78123588418942033, 0, -23.4166290245051209, 0, 0, 0, 0, 0, 0, 13.1718538262841305, 0, -70.2498870735153626, 0, 42.1499322441092176, 0, 0, 0, 0, 0, 0, 0, 0, 8.78123588418942033, 0, -70.2498870735153626, 0, 84.2998644882184352, 0, -16.05711704537494, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.19530897104735508, 0, -23.4166290245051209, 0, 42.1499322441092176, 0, -16.05711704537494, 0, 0.892062058076385557, -0.219530897104735508, 0, 0, -0.878123588418942033, 0, 8.78123588418942033, 0, 0, 0, 0, -1.31718538262841305, 0, 26.343707652568261, 0, -35.1249435367576813, 0, 0, 0, 0, 0, 0, -0.878123588418942033, 0, 26.343707652568261, 0, -70.2498870735153626, 0, 28.0999548294061451, 0, 0, 0, 0, 0, 0, 0, 0, -0.219530897104735508, 0, 8.78123588418942033, 0, -35.1249435367576813, 0, 28.0999548294061451, 0, -4.01427926134373501, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 19/2, mj = 3/2 + -0.242700538528842087, 0, 0, -0.970802154115368348, 0, 9.70802154115368348, 0, 0, 0, 0, -1.45620323117305252, 0, 29.1240646234610504, 0, -38.8320861646147339, 0, 0, 0, 0, 0, 0, -0.970802154115368348, 0, 29.1240646234610504, 0, -77.6641723292294678, 0, 31.0656689316917871, 0, 0, 0, 0, 0, 0, 0, 0, -0.242700538528842087, 0, 9.70802154115368348, 0, -38.8320861646147339, 0, 31.0656689316917871, 0, -4.43795270452739816, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1.9416043082307367, 0, 0, 0, 0, -3.88320861646147339, 0, 19.416043082307367, 0, 0, 0, 0, 0, 0, 0, 0, 19.416043082307367, 0, -31.0656689316917871, 0, 0, 0, 0, 0, 0, 0, 0, 3.88320861646147339, 0, -19.416043082307367, 0, 0, 0, 8.87590540905479632, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.9416043082307367, 0, -19.416043082307367, 0, 31.0656689316917871, 0, -8.87590540905479632, 0, 0, - // j = 19/2, mj = 5/2 + 0, 0, -2.37796991877740884, 0, 0, 0, 0, -4.75593983755481767, 0, 23.7796991877740884, 0, 0, 0, 0, 0, 0, 0, 0, 23.7796991877740884, 0, -38.0475187004385414, 0, 0, 0, 0, 0, 0, 0, 0, 4.75593983755481767, 0, -23.7796991877740884, 0, 0, 0, 10.8707196286967261, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.37796991877740884, 0, -23.7796991877740884, 0, 38.0475187004385414, 0, -10.8707196286967261, 0, 0, 0.198164159898117403, 0, 0, 0, 0, -7.13390975633222651, 0, 0, 0, 0, -1.18898495938870442, 0, 7.13390975633222651, 0, 23.7796991877740884, 0, 0, 0, 0, 0, 0, -1.58531327918493922, 0, 35.6695487816611326, 0, -47.5593983755481767, 0, -12.6825062334795138, 0, 0, 0, 0, 0, 0, 0, 0, -0.594492479694352209, 0, 21.4017292689966795, 0, -71.3390975633222651, 0, 38.0475187004385414, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 19/2, mj = 7/2 + 0.270052229203814345, 0, 0, 0, 0, -9.7218802513373164, 0, 0, 0, 0, -1.62031337522288607, 0, 9.7218802513373164, 0, 32.4062675044577213, 0, 0, 0, 0, 0, 0, -2.16041783363051476, 0, 48.609401256686582, 0, -64.8125350089154427, 0, -17.2833426690441181, 0, 0, 0, 0, 0, 0, 0, 0, -0.810156687611443034, 0, 29.1656407540119492, 0, -97.218802513373164, 0, 51.8500280071323542, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.62031337522288607, 0, 0, 0, 0, -6.48125350089154427, 0, -12.9625070017830885, 0, 0, 0, 0, 0, 0, -16.2031337522288607, 0, 64.8125350089154427, 0, 12.9625070017830885, 0, 0, 0, 0, 0, 0, 0, 0, -6.48125350089154427, 0, 64.8125350089154427, 0, -77.7750420106985312, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.62031337522288607, 0, -12.9625070017830885, 0, 12.9625070017830885, 0, 0, 0, 0, - // j = 19/2, mj = 9/2 + 0, 0, 2.47506956383608662, 0, 0, 0, 0, -9.9002782553443465, 0, -19.800556510688693, 0, 0, 0, 0, 0, 0, -24.7506956383608662, 0, 99.002782553443465, 0, 19.800556510688693, 0, 0, 0, 0, 0, 0, 0, 0, -9.9002782553443465, 0, 99.002782553443465, 0, -118.803339064132158, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.47506956383608662, 0, -19.800556510688693, 0, 19.800556510688693, 0, 0, 0, 0, -0.176790683131149045, 0, 0, 1.41432546504919236, 0, 4.95013912767217325, 0, 0, 0, 0, 2.47506956383608662, 0, -44.5512521490495592, 0, -9.9002782553443465, 0, 0, 0, 0, 0, 0, 0, 0, -24.7506956383608662, 0, 99.002782553443465, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.883953415655745223, 0, 24.7506956383608662, 0, -49.5013912767217325, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 19/2, mj = 11/2 + -0.306210445487960195, 0, 0, 2.44968356390368156, 0, 8.57389247366288545, 0, 0, 0, 0, 4.28694623683144273, 0, -77.1650322629659691, 0, -17.1477849473257709, 0, 0, 0, 0, 0, 0, 0, 0, -42.8694623683144273, 0, 171.477849473257709, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1.53105222743980097, 0, 42.8694623683144273, 0, -85.7389247366288545, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1.22484178195184078, 0, 0, 0, 0, 17.1477849473257709, 0, 5.71592831577525697, 0, 0, 0, 0, 0, 0, 0, 0, -85.7389247366288545, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -17.1477849473257709, 0, 85.7389247366288545, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.22484178195184078, 0, -5.71592831577525697, 0, 0, 0, 0, 0, 0, - // j = 19/2, mj = 13/2 + 0, 0, -2.44968356390368156, 0, 0, 0, 0, 34.2955698946515418, 0, 11.4318566315505139, 0, 0, 0, 0, 0, 0, 0, 0, -171.477849473257709, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -34.2955698946515418, 0, 171.477849473257709, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.44968356390368156, 0, -11.4318566315505139, 0, 0, 0, 0, 0, 0, 0.153105222743980097, 0, 0, -3.06210445487960195, 0, -2.44968356390368156, 0, 0, 0, 0, 2.14347311841572136, 0, 51.4433548419773127, 0, 0, 0, 0, 0, 0, 0, 0, 4.28694623683144273, 0, -85.7389247366288545, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1.07173655920786068, 0, 17.1477849473257709, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 19/2, mj = 15/2 + 0.364463330087414934, 0, 0, -7.28926660174829869, 0, -5.83141328139863895, 0, 0, 0, 0, 5.10248662122380908, 0, 122.459678909371418, 0, 0, 0, 0, 0, 0, 0, 0, 10.2049732424476182, 0, -204.099464848952363, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.55124331061190454, 0, 40.8198929697904727, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.728926660174829869, 0, 0, 0, 0, -20.4099464848952363, 0, 0, 0, 0, 0, 0, 0, 0, 51.0248662122380908, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -20.4099464848952363, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.728926660174829869, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 19/2, mj = 17/2 + 0, 0, 2.18677998052448961, 0, 0, 0, 0, -61.229839454685709, 0, 0, 0, 0, 0, 0, 0, 0, 153.074598636714272, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -61.229839454685709, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.18677998052448961, 0, 0, 0, 0, 0, 0, 0, 0, -0.121487776695804978, 0, 0, 4.37355996104897921, 0, 0, 0, 0, 0, 0, -15.3074598636714272, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 10.2049732424476182, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1.0933899902622448, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 19/2, mj = 19/2 + -0.52955294149244958, 0, 0, 19.0639058937281849, 0, 0, 0, 0, 0, 0, -66.723670628048647, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 44.4824470853657647, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -4.76597647343204622, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 19/2, mj = -19/2 + -0.52955294149244958, 0, 0, 23.8298823671602311, 0, 0, 0, 0, 0, 0, -111.206117713414412, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 111.206117713414412, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -23.8298823671602311, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.52955294149244958, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.52955294149244958, 0, 0, 0, 0, -19.0639058937281849, 0, 0, 0, 0, 0, 0, 0, 0, 66.723670628048647, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -44.4824470853657647, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 4.76597647343204622, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 19/2, mj = -17/2 + 0, 0, -2.30826775722029458, 0, 0, 0, 0, 83.0976392599306051, 0, 0, 0, 0, 0, 0, 0, 0, -290.841737409757118, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 193.894491606504745, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -20.7744098149826513, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.121487776695804978, 0, 0, 3.28016997078673441, 0, 2.18677998052448961, 0, 0, 0, 0, -5.10248662122380908, 0, -61.229839454685709, 0, 0, 0, 0, 0, 0, 0, 0, -5.10248662122380908, 0, 153.074598636714272, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 3.28016997078673441, 0, -61.229839454685709, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.121487776695804978, 0, 2.18677998052448961, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 19/2, mj = -15/2 + 0.364463330087414934, 0, 0, -9.84050991236020323, 0, -6.56033994157346882, 0, 0, 0, 0, 15.3074598636714272, 0, 183.689518364057127, 0, 0, 0, 0, 0, 0, 0, 0, 15.3074598636714272, 0, -459.223795910142817, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -9.84050991236020323, 0, 183.689518364057127, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.364463330087414934, 0, -6.56033994157346882, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1.0933899902622448, 0, 0, 0, 0, 21.8677998052448961, 0, 5.83141328139863895, 0, 0, 0, 0, 0, 0, -15.3074598636714272, 0, -122.459678909371418, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -30.6149197273428545, 0, 204.099464848952363, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 7.65372993183571362, 0, -40.8198929697904727, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 19/2, mj = -13/2 + 0, 0, 2.60278878664766166, 0, 0, 0, 0, -52.0557757329532331, 0, -13.8815401954541955, 0, 0, 0, 0, 0, 0, 36.4390430130672632, 0, 291.512344104538105, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 72.8780860261345264, 0, -485.853906840896842, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -18.2195215065336316, 0, 97.1707813681793685, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.153105222743980097, 0, 0, -1.99036789567174127, 0, -4.89936712780736312, 0, 0, 0, 0, -2.14347311841572136, 0, 68.5911397893030836, 0, 11.4318566315505139, 0, 0, 0, 0, 0, 0, 2.14347311841572136, 0, 0, 0, -171.477849473257709, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.99036789567174127, 0, -68.5911397893030836, 0, 171.477849473257709, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.153105222743980097, 0, 4.89936712780736312, 0, -11.4318566315505139, 0, 0, 0, 0, 0, 0, - // j = 19/2, mj = -11/2 + -0.306210445487960195, 0, 0, 3.98073579134348253, 0, 9.79873425561472623, 0, 0, 0, 0, 4.28694623683144273, 0, -137.182279578606167, 0, -22.8637132631010279, 0, 0, 0, 0, 0, 0, -4.28694623683144273, 0, 0, 0, 342.955698946515418, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -3.98073579134348253, 0, 137.182279578606167, 0, -342.955698946515418, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.306210445487960195, 0, -9.79873425561472623, 0, 22.8637132631010279, 0, 0, 0, 0, 0, 0, 0, 0, 1.53105222743980097, 0, 0, 0, 0, -12.2484178195184078, 0, -14.2898207894381424, 0, 0, 0, 0, 0, 0, -21.4347311841572136, 0, 128.608387104943282, 0, 17.1477849473257709, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 71.4491039471907121, 0, -171.477849473257709, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 7.65526113719900487, 0, -71.4491039471907121, 0, 85.7389247366288545, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 19/2, mj = -9/2 + 0, 0, -2.65186024696723567, 0, 0, 0, 0, 21.2148819757378853, 0, 24.7506956383608662, 0, 0, 0, 0, 0, 0, 37.1260434575412994, 0, -222.756260745247796, 0, -29.7008347660330395, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -123.753478191804331, 0, 297.008347660330395, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -13.2593012348361783, 0, 123.753478191804331, 0, -148.504173830165197, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.176790683131149045, 0, 0, 0.530372049393447134, 0, 7.42520869150825987, 0, 0, 0, 0, 2.47506956383608662, 0, -29.7008347660330395, 0, -29.7008347660330395, 0, 0, 0, 0, 0, 0, 2.47506956383608662, 0, -74.2520869150825987, 0, 148.504173830165197, 0, 19.800556510688693, 0, 0, 0, 0, 0, 0, 0, 0, 0.530372049393447134, 0, -29.7008347660330395, 0, 148.504173830165197, 0, -118.803339064132158, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.176790683131149045, 0, 7.42520869150825987, 0, -29.7008347660330395, 0, 19.800556510688693, 0, 0, 0, 0, - // j = 19/2, mj = -7/2 + 0.270052229203814345, 0, 0, -0.810156687611443034, 0, -11.3421936265602025, 0, 0, 0, 0, -3.78073120885340082, 0, 45.3687745062408099, 0, 45.3687745062408099, 0, 0, 0, 0, 0, 0, -3.78073120885340082, 0, 113.421936265602025, 0, -226.843872531204049, 0, -30.2458496708272066, 0, 0, 0, 0, 0, 0, 0, 0, -0.810156687611443034, 0, 45.3687745062408099, 0, -226.843872531204049, 0, 181.47509802496324, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.270052229203814345, 0, -11.3421936265602025, 0, 45.3687745062408099, 0, -30.2458496708272066, 0, 0, 0, 0, 0, 0, -1.89036560442670041, 0, 0, 0, 0, 0, 0, 22.6843872531204049, 0, 0, 0, 0, 0, 0, 11.3421936265602025, 0, -22.6843872531204049, 0, -45.3687745062408099, 0, 0, 0, 0, 0, 0, 0, 0, 15.1229248354136033, 0, -113.421936265602025, 0, 90.7375490124816198, 0, 17.2833426690441181, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 5.67109681328010124, 0, -68.0531617593612148, 0, 136.10632351872243, 0, -51.8500280071323542, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 19/2, mj = -5/2 + 0, 0, 2.57613407867552624, 0, 0, 0, 0, 0, 0, -30.9136089441063149, 0, 0, 0, 0, 0, 0, -15.4568044720531574, 0, 30.9136089441063149, 0, 61.8272178882126298, 0, 0, 0, 0, 0, 0, 0, 0, -20.6090726294042099, 0, 154.568044720531574, 0, -123.65443577642526, 0, -23.5532258621762399, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -7.72840223602657872, 0, 92.7408268323189446, 0, -185.481653664637889, 0, 70.6596775865287197, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.198164159898117403, 0, 0, 0.594492479694352209, 0, -9.51187967510963535, 0, 0, 0, 0, 0.396328319796234806, 0, -19.0237593502192707, 0, 47.5593983755481767, 0, 0, 0, 0, 0, 0, -0.396328319796234806, 0, 0, 0, 47.5593983755481767, 0, -50.7300249339180552, 0, 0, 0, 0, 0, 0, 0, 0, -0.594492479694352209, 0, 19.0237593502192707, 0, -47.5593983755481767, 0, 0, 0, 10.8707196286967261, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.198164159898117403, 0, 9.51187967510963535, 0, -47.5593983755481767, 0, 50.7300249339180552, 0, -10.8707196286967261, 0, 0, - // j = 19/2, mj = -3/2 + -0.242700538528842087, 0, 0, -0.728101615586526261, 0, 11.6496258493844202, 0, 0, 0, 0, -0.485401077057684174, 0, 23.2992516987688403, 0, -58.2481292469221009, 0, 0, 0, 0, 0, 0, 0.485401077057684174, 0, 0, 0, -58.2481292469221009, 0, 62.1313378633835742, 0, 0, 0, 0, 0, 0, 0, 0, 0.728101615586526261, 0, -23.2992516987688403, 0, 58.2481292469221009, 0, 0, 0, -13.3138581135821945, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.242700538528842087, 0, -11.6496258493844202, 0, 58.2481292469221009, 0, -62.1313378633835742, 0, 13.3138581135821945, 0, 0, 0, 0, 2.18430484675957878, 0, 0, 0, 0, 8.73721938703831513, 0, -29.1240646234610504, 0, 0, 0, 0, 0, 0, 13.1058290805574727, 0, -87.3721938703831513, 0, 69.897755096306521, 0, 0, 0, 0, 0, 0, 0, 0, 8.73721938703831513, 0, -87.3721938703831513, 0, 139.795510192613042, 0, -39.9415743407465834, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.18430484675957878, 0, -29.1240646234610504, 0, 69.897755096306521, 0, -39.9415743407465834, 0, 4.43795270452739816, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 19/2, mj = -1/2 + 0, 0, -2.41483986815209059, 0, 0, 0, 0, -9.65935947260836236, 0, 32.1978649086945412, 0, 0, 0, 0, 0, 0, -14.4890392089125435, 0, 96.5935947260836236, 0, -77.2748757808668989, 0, 0, 0, 0, 0, 0, 0, 0, -9.65935947260836236, 0, 96.5935947260836236, 0, -154.549751561733798, 0, 44.1570718747810851, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.41483986815209059, 0, 32.1978649086945412, 0, -77.2748757808668989, 0, 44.1570718747810851, 0, -4.90634131942012056, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.219530897104735508, 0, 0, -1.09765448552367754, 0, 10.9765448552367754, 0, 0, 0, 0, -2.19530897104735508, 0, 43.9061794209471016, 0, -58.5415725612628022, 0, 0, 0, 0, 0, 0, -2.19530897104735508, 0, 65.8592691314206525, 0, -175.624717683788407, 0, 70.2498870735153626, 0, 0, 0, 0, 0, 0, 0, 0, -1.09765448552367754, 0, 43.9061794209471016, 0, -175.624717683788407, 0, 140.499774147030725, 0, -20.071396306718675, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.219530897104735508, 0, 10.9765448552367754, 0, -58.5415725612628022, 0, 70.2498870735153626, 0, -20.071396306718675, 0, 0.892062058076385557, - // j = 19/2, mj = 1/2 + 0.219530897104735508, 0, 0, 1.09765448552367754, 0, -10.9765448552367754, 0, 0, 0, 0, 2.19530897104735508, 0, -43.9061794209471016, 0, 58.5415725612628022, 0, 0, 0, 0, 0, 0, 2.19530897104735508, 0, -65.8592691314206525, 0, 175.624717683788407, 0, -70.2498870735153626, 0, 0, 0, 0, 0, 0, 0, 0, 1.09765448552367754, 0, -43.9061794209471016, 0, 175.624717683788407, 0, -140.499774147030725, 0, 20.071396306718675, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.219530897104735508, 0, -10.9765448552367754, 0, 58.5415725612628022, 0, -70.2498870735153626, 0, 20.071396306718675, 0, -0.892062058076385557, 0, 0, -2.41483986815209059, 0, 0, 0, 0, -9.65935947260836236, 0, 32.1978649086945412, 0, 0, 0, 0, 0, 0, -14.4890392089125435, 0, 96.5935947260836236, 0, -77.2748757808668989, 0, 0, 0, 0, 0, 0, 0, 0, -9.65935947260836236, 0, 96.5935947260836236, 0, -154.549751561733798, 0, 44.1570718747810851, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.41483986815209059, 0, 32.1978649086945412, 0, -77.2748757808668989, 0, 44.1570718747810851, 0, -4.90634131942012056, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 19/2, mj = 3/2 + 0, 0, 2.18430484675957878, 0, 0, 0, 0, 8.73721938703831513, 0, -29.1240646234610504, 0, 0, 0, 0, 0, 0, 13.1058290805574727, 0, -87.3721938703831513, 0, 69.897755096306521, 0, 0, 0, 0, 0, 0, 0, 0, 8.73721938703831513, 0, -87.3721938703831513, 0, 139.795510192613042, 0, -39.9415743407465834, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.18430484675957878, 0, -29.1240646234610504, 0, 69.897755096306521, 0, -39.9415743407465834, 0, 4.43795270452739816, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.242700538528842087, 0, 0, 0.728101615586526261, 0, -11.6496258493844202, 0, 0, 0, 0, 0.485401077057684174, 0, -23.2992516987688403, 0, 58.2481292469221009, 0, 0, 0, 0, 0, 0, -0.485401077057684174, 0, 0, 0, 58.2481292469221009, 0, -62.1313378633835742, 0, 0, 0, 0, 0, 0, 0, 0, -0.728101615586526261, 0, 23.2992516987688403, 0, -58.2481292469221009, 0, 0, 0, 13.3138581135821945, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.242700538528842087, 0, 11.6496258493844202, 0, -58.2481292469221009, 0, 62.1313378633835742, 0, -13.3138581135821945, 0, 0, - // j = 19/2, mj = 5/2 + -0.198164159898117403, 0, 0, -0.594492479694352209, 0, 9.51187967510963535, 0, 0, 0, 0, -0.396328319796234806, 0, 19.0237593502192707, 0, -47.5593983755481767, 0, 0, 0, 0, 0, 0, 0.396328319796234806, 0, 0, 0, -47.5593983755481767, 0, 50.7300249339180552, 0, 0, 0, 0, 0, 0, 0, 0, 0.594492479694352209, 0, -19.0237593502192707, 0, 47.5593983755481767, 0, 0, 0, -10.8707196286967261, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.198164159898117403, 0, -9.51187967510963535, 0, 47.5593983755481767, 0, -50.7300249339180552, 0, 10.8707196286967261, 0, 0, 0, 0, 2.57613407867552624, 0, 0, 0, 0, 0, 0, -30.9136089441063149, 0, 0, 0, 0, 0, 0, -15.4568044720531574, 0, 30.9136089441063149, 0, 61.8272178882126298, 0, 0, 0, 0, 0, 0, 0, 0, -20.6090726294042099, 0, 154.568044720531574, 0, -123.65443577642526, 0, -23.5532258621762399, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -7.72840223602657872, 0, 92.7408268323189446, 0, -185.481653664637889, 0, 70.6596775865287197, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 19/2, mj = 7/2 + 0, 0, -1.89036560442670041, 0, 0, 0, 0, 0, 0, 22.6843872531204049, 0, 0, 0, 0, 0, 0, 11.3421936265602025, 0, -22.6843872531204049, 0, -45.3687745062408099, 0, 0, 0, 0, 0, 0, 0, 0, 15.1229248354136033, 0, -113.421936265602025, 0, 90.7375490124816198, 0, 17.2833426690441181, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 5.67109681328010124, 0, -68.0531617593612148, 0, 136.10632351872243, 0, -51.8500280071323542, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.270052229203814345, 0, 0, 0.810156687611443034, 0, 11.3421936265602025, 0, 0, 0, 0, 3.78073120885340082, 0, -45.3687745062408099, 0, -45.3687745062408099, 0, 0, 0, 0, 0, 0, 3.78073120885340082, 0, -113.421936265602025, 0, 226.843872531204049, 0, 30.2458496708272066, 0, 0, 0, 0, 0, 0, 0, 0, 0.810156687611443034, 0, -45.3687745062408099, 0, 226.843872531204049, 0, -181.47509802496324, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.270052229203814345, 0, 11.3421936265602025, 0, -45.3687745062408099, 0, 30.2458496708272066, 0, 0, 0, 0, - // j = 19/2, mj = 9/2 + 0.176790683131149045, 0, 0, -0.530372049393447134, 0, -7.42520869150825987, 0, 0, 0, 0, -2.47506956383608662, 0, 29.7008347660330395, 0, 29.7008347660330395, 0, 0, 0, 0, 0, 0, -2.47506956383608662, 0, 74.2520869150825987, 0, -148.504173830165197, 0, -19.800556510688693, 0, 0, 0, 0, 0, 0, 0, 0, -0.530372049393447134, 0, 29.7008347660330395, 0, -148.504173830165197, 0, 118.803339064132158, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.176790683131149045, 0, -7.42520869150825987, 0, 29.7008347660330395, 0, -19.800556510688693, 0, 0, 0, 0, 0, 0, -2.65186024696723567, 0, 0, 0, 0, 21.2148819757378853, 0, 24.7506956383608662, 0, 0, 0, 0, 0, 0, 37.1260434575412994, 0, -222.756260745247796, 0, -29.7008347660330395, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -123.753478191804331, 0, 297.008347660330395, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -13.2593012348361783, 0, 123.753478191804331, 0, -148.504173830165197, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 19/2, mj = 11/2 + 0, 0, 1.53105222743980097, 0, 0, 0, 0, -12.2484178195184078, 0, -14.2898207894381424, 0, 0, 0, 0, 0, 0, -21.4347311841572136, 0, 128.608387104943282, 0, 17.1477849473257709, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 71.4491039471907121, 0, -171.477849473257709, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 7.65526113719900487, 0, -71.4491039471907121, 0, 85.7389247366288545, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.306210445487960195, 0, 0, -3.98073579134348253, 0, -9.79873425561472623, 0, 0, 0, 0, -4.28694623683144273, 0, 137.182279578606167, 0, 22.8637132631010279, 0, 0, 0, 0, 0, 0, 4.28694623683144273, 0, 0, 0, -342.955698946515418, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 3.98073579134348253, 0, -137.182279578606167, 0, 342.955698946515418, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.306210445487960195, 0, 9.79873425561472623, 0, -22.8637132631010279, 0, 0, 0, 0, 0, 0, - // j = 19/2, mj = 13/2 + -0.153105222743980097, 0, 0, 1.99036789567174127, 0, 4.89936712780736312, 0, 0, 0, 0, 2.14347311841572136, 0, -68.5911397893030836, 0, -11.4318566315505139, 0, 0, 0, 0, 0, 0, -2.14347311841572136, 0, 0, 0, 171.477849473257709, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1.99036789567174127, 0, 68.5911397893030836, 0, -171.477849473257709, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.153105222743980097, 0, -4.89936712780736312, 0, 11.4318566315505139, 0, 0, 0, 0, 0, 0, 0, 0, 2.60278878664766166, 0, 0, 0, 0, -52.0557757329532331, 0, -13.8815401954541955, 0, 0, 0, 0, 0, 0, 36.4390430130672632, 0, 291.512344104538105, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 72.8780860261345264, 0, -485.853906840896842, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -18.2195215065336316, 0, 97.1707813681793685, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 19/2, mj = 15/2 + 0, 0, -1.0933899902622448, 0, 0, 0, 0, 21.8677998052448961, 0, 5.83141328139863895, 0, 0, 0, 0, 0, 0, -15.3074598636714272, 0, -122.459678909371418, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -30.6149197273428545, 0, 204.099464848952363, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 7.65372993183571362, 0, -40.8198929697904727, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.364463330087414934, 0, 0, 9.84050991236020323, 0, 6.56033994157346882, 0, 0, 0, 0, -15.3074598636714272, 0, -183.689518364057127, 0, 0, 0, 0, 0, 0, 0, 0, -15.3074598636714272, 0, 459.223795910142817, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 9.84050991236020323, 0, -183.689518364057127, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.364463330087414934, 0, 6.56033994157346882, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 19/2, mj = 17/2 + 0.121487776695804978, 0, 0, -3.28016997078673441, 0, -2.18677998052448961, 0, 0, 0, 0, 5.10248662122380908, 0, 61.229839454685709, 0, 0, 0, 0, 0, 0, 0, 0, 5.10248662122380908, 0, -153.074598636714272, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -3.28016997078673441, 0, 61.229839454685709, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.121487776695804978, 0, -2.18677998052448961, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.30826775722029458, 0, 0, 0, 0, 83.0976392599306051, 0, 0, 0, 0, 0, 0, 0, 0, -290.841737409757118, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 193.894491606504745, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -20.7744098149826513, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 19/2, mj = 19/2 + 0, 0, 0.52955294149244958, 0, 0, 0, 0, -19.0639058937281849, 0, 0, 0, 0, 0, 0, 0, 0, 66.723670628048647, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -44.4824470853657647, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 4.76597647343204622, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.52955294149244958, 0, 0, -23.8298823671602311, 0, 0, 0, 0, 0, 0, 111.206117713414412, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -111.206117713414412, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 23.8298823671602311, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.52955294149244958, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 21/2, mj = -21/2 + 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.542630291944221461, 0, 0, -24.4183631374899657, 0, 0, 0, 0, 0, 0, 113.952361308286507, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -113.952361308286507, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 24.4183631374899657, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.542630291944221461, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 21/2, mj = -19/2 + 0.11841163748620862, 0, 0, -5.32852368687938788, 0, 0, 0, 0, 0, 0, 24.8664438721038101, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -24.8664438721038101, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 5.32852368687938788, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.11841163748620862, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.36823274972417239, 0, 0, 0, 0, -85.2563789900702061, 0, 0, 0, 0, 0, 0, 0, 0, 298.397326465245721, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -198.931550976830481, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 21.3140947475175515, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 21/2, mj = -17/2 + 0, 0, 0.748900951853188297, 0, 0, 0, 0, -26.9604342667147787, 0, 0, 0, 0, 0, 0, 0, 0, 94.3615199335017254, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -62.9076799556678169, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 6.74010856667869467, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.374450475926594148, 0, 0, 10.110162850018042, 0, 6.74010856667869467, 0, 0, 0, 0, -15.7269199889169542, 0, -188.723039867003451, 0, 0, 0, 0, 0, 0, 0, 0, -15.7269199889169542, 0, 471.807599667508627, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 10.110162850018042, 0, -188.723039867003451, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.374450475926594148, 0, 6.74010856667869467, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 21/2, mj = -15/2 + -0.148791531444953757, 0, 0, 4.01737134901375144, 0, 2.67824756600916763, 0, 0, 0, 0, -6.2492443206880578, 0, -74.9909318482566936, 0, 0, 0, 0, 0, 0, 0, 0, -6.2492443206880578, 0, 187.477329620641734, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 4.01737134901375144, 0, -74.9909318482566936, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.148791531444953757, 0, 2.67824756600916763, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.67824756600916763, 0, 0, 0, 0, 53.5649513201833526, 0, 14.2839870187155607, 0, 0, 0, 0, 0, 0, -37.4954659241283468, 0, -299.963727393026774, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -74.9909318482566936, 0, 499.939545655044624, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 18.7477329620641734, 0, -99.9879091310089248, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 21/2, mj = -13/2 + 0, 0, -1.26253801041429866, 0, 0, 0, 0, 25.2507602082859732, 0, 6.73353605554292619, 0, 0, 0, 0, 0, 0, -17.6755321458001813, 0, -141.40425716640145, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -35.3510642916003625, 0, 235.673761944002417, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 8.83776607290009063, 0, -47.1347523888004833, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.315634502603574665, 0, 0, -4.10324853384647065, 0, -10.1003040833143893, 0, 0, 0, 0, -4.41888303645004531, 0, 141.40425716640145, 0, 23.5673761944002417, 0, 0, 0, 0, 0, 0, 4.41888303645004531, 0, 0, 0, -353.510642916003625, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 4.10324853384647065, 0, -141.40425716640145, 0, 353.510642916003625, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.315634502603574665, 0, 10.1003040833143893, 0, -23.5673761944002417, 0, 0, 0, 0, 0, 0, - // j = 21/2, mj = -11/2 + 0.171176842882893189, 0, 0, -2.22529895747761146, 0, -5.47765897225258205, 0, 0, 0, 0, -2.39647580036050465, 0, 76.6872256115361487, 0, 12.7812042685893581, 0, 0, 0, 0, 0, 0, 2.39647580036050465, 0, 0, 0, -191.718064028840372, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.22529895747761146, 0, -76.6872256115361487, 0, 191.718064028840372, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.171176842882893189, 0, 5.47765897225258205, 0, -12.7812042685893581, 0, 0, 0, 0, 0, 0, 0, 0, 2.73882948612629102, 0, 0, 0, 0, -21.9106358890103282, 0, -25.5624085371787162, 0, 0, 0, 0, 0, 0, -38.3436128057680743, 0, 230.061676834608446, 0, 30.6748902446144595, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 127.812042685893581, 0, -306.748902446144595, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 13.6941474306314551, 0, -127.812042685893581, 0, 153.374451223072297, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 21/2, mj = -9/2 + 0, 0, 1.67718368337461811, 0, 0, 0, 0, -13.4174694669969449, 0, -15.6537143781631024, 0, 0, 0, 0, 0, 0, -23.4805715672446536, 0, 140.883429403467921, 0, 18.7844572537957229, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 78.2685718908155119, 0, -187.844572537957229, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 8.38591841687309056, 0, -78.2685718908155119, 0, 93.9222862689786143, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.279530613895769685, 0, 0, 0.838591841687309056, 0, 11.7402857836223268, 0, 0, 0, 0, 3.9134285945407756, 0, -46.9611431344893072, 0, -46.9611431344893072, 0, 0, 0, 0, 0, 0, 3.9134285945407756, 0, -117.402857836223268, 0, 234.805715672446536, 0, 31.3074287563262048, 0, 0, 0, 0, 0, 0, 0, 0, 0.838591841687309056, 0, -46.9611431344893072, 0, 234.805715672446536, 0, -187.844572537957229, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.279530613895769685, 0, 11.7402857836223268, 0, -46.9611431344893072, 0, 31.3074287563262048, 0, 0, 0, 0, - // j = 21/2, mj = -7/2 + -0.190955762544560929, 0, 0, 0.572867287633682787, 0, 8.02014202687155901, 0, 0, 0, 0, 2.673380675623853, 0, -32.0805681074862361, 0, -32.0805681074862361, 0, 0, 0, 0, 0, 0, 2.673380675623853, 0, -80.2014202687155901, 0, 160.40284053743118, 0, 21.387045404990824, 0, 0, 0, 0, 0, 0, 0, 0, 0.572867287633682787, 0, -32.0805681074862361, 0, 160.40284053743118, 0, -128.322272429944944, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.190955762544560929, 0, 8.02014202687155901, 0, -32.0805681074862361, 0, 21.387045404990824, 0, 0, 0, 0, 0, 0, -2.673380675623853, 0, 0, 0, 0, 0, 0, 32.0805681074862361, 0, 0, 0, 0, 0, 0, 16.040284053743118, 0, -32.0805681074862361, 0, -64.1611362149724721, 0, 0, 0, 0, 0, 0, 0, 0, 21.387045404990824, 0, -160.40284053743118, 0, 128.322272429944944, 0, 24.4423376057037989, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 8.02014202687155901, 0, -96.2417043224587082, 0, 192.483408644917416, 0, -73.3270128171113967, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 21/2, mj = -5/2 + 0, 0, -2.02088583643044288, 0, 0, 0, 0, 0, 0, 24.2506300371653145, 0, 0, 0, 0, 0, 0, 12.1253150185826573, 0, -24.2506300371653145, 0, -48.501260074330629, 0, 0, 0, 0, 0, 0, 0, 0, 16.167086691443543, 0, -121.253150185826573, 0, 97.0025201486612581, 0, 18.4766705045069063, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 6.06265750929132863, 0, -72.7518901114959435, 0, 145.503780222991887, 0, -55.4300115135207189, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.25261072955380536, 0, 0, 0.757832188661416079, 0, -12.1253150185826573, 0, 0, 0, 0, 0.505221459107610719, 0, -24.2506300371653145, 0, 60.6265750929132863, 0, 0, 0, 0, 0, 0, -0.505221459107610719, 0, 0, 0, 60.6265750929132863, 0, -64.668346765774172, 0, 0, 0, 0, 0, 0, 0, 0, -0.757832188661416079, 0, 24.2506300371653145, 0, -60.6265750929132863, 0, 0, 0, 13.8575028783801797, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.25261072955380536, 0, 12.1253150185826573, 0, -60.6265750929132863, 0, 64.668346765774172, 0, -13.8575028783801797, 0, 0, - // j = 21/2, mj = -3/2 + 0.210184831878141177, 0, 0, 0.630554495634423532, 0, -10.0888719301507765, 0, 0, 0, 0, 0.420369663756282355, 0, -20.177743860301553, 0, 50.4443596507538826, 0, 0, 0, 0, 0, 0, -0.420369663756282355, 0, 0, 0, 50.4443596507538826, 0, -53.8073169608041414, 0, 0, 0, 0, 0, 0, 0, 0, -0.630554495634423532, 0, 20.177743860301553, 0, -50.4443596507538826, 0, 0, 0, 11.5301393487437446, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.210184831878141177, 0, 10.0888719301507765, 0, -50.4443596507538826, 0, 53.8073169608041414, 0, -11.5301393487437446, 0, 0, 0, 0, 2.52221798253769413, 0, 0, 0, 0, 10.0888719301507765, 0, -33.6295731005025884, 0, 0, 0, 0, 0, 0, 15.1333078952261648, 0, -100.888719301507765, 0, 80.7109754412062121, 0, 0, 0, 0, 0, 0, 0, 0, 10.0888719301507765, 0, -100.888719301507765, 0, 161.421950882412424, 0, -46.1205573949749784, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.52221798253769413, 0, -33.6295731005025884, 0, 80.7109754412062121, 0, -46.1205573949749784, 0, 5.12450637721944204, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 21/2, mj = -1/2 + 0, 0, 2.30245947330177705, 0, 0, 0, 0, 9.20983789320710822, 0, -30.6994596440236941, 0, 0, 0, 0, 0, 0, 13.8147568398106623, 0, -92.0983789320710822, 0, 73.6787031456568658, 0, 0, 0, 0, 0, 0, 0, 0, 9.20983789320710822, 0, -92.0983789320710822, 0, 147.357406291313732, 0, -42.1021160832324947, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.30245947330177705, 0, -30.6994596440236941, 0, 73.6787031456568658, 0, -42.1021160832324947, 0, 4.67801289813694386, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.230245947330177705, 0, 0, -1.15122973665088853, 0, 11.5122973665088853, 0, 0, 0, 0, -2.30245947330177705, 0, 46.0491894660355411, 0, -61.3989192880473881, 0, 0, 0, 0, 0, 0, -2.30245947330177705, 0, 69.0737841990533116, 0, -184.196757864142164, 0, 73.6787031456568658, 0, 0, 0, 0, 0, 0, 0, 0, -1.15122973665088853, 0, 46.0491894660355411, 0, -184.196757864142164, 0, 147.357406291313732, 0, -21.0510580416162474, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.230245947330177705, 0, 11.5122973665088853, 0, -61.3989192880473881, 0, 73.6787031456568658, 0, -21.0510580416162474, 0, 0.935602579627388772, - // j = 21/2, mj = 1/2 + -0.230245947330177705, 0, 0, -1.15122973665088853, 0, 11.5122973665088853, 0, 0, 0, 0, -2.30245947330177705, 0, 46.0491894660355411, 0, -61.3989192880473881, 0, 0, 0, 0, 0, 0, -2.30245947330177705, 0, 69.0737841990533116, 0, -184.196757864142164, 0, 73.6787031456568658, 0, 0, 0, 0, 0, 0, 0, 0, -1.15122973665088853, 0, 46.0491894660355411, 0, -184.196757864142164, 0, 147.357406291313732, 0, -21.0510580416162474, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.230245947330177705, 0, 11.5122973665088853, 0, -61.3989192880473881, 0, 73.6787031456568658, 0, -21.0510580416162474, 0, 0.935602579627388772, 0, 0, -2.30245947330177705, 0, 0, 0, 0, -9.20983789320710822, 0, 30.6994596440236941, 0, 0, 0, 0, 0, 0, -13.8147568398106623, 0, 92.0983789320710822, 0, -73.6787031456568658, 0, 0, 0, 0, 0, 0, 0, 0, -9.20983789320710822, 0, 92.0983789320710822, 0, -147.357406291313732, 0, 42.1021160832324947, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.30245947330177705, 0, 30.6994596440236941, 0, -73.6787031456568658, 0, 42.1021160832324947, 0, -4.67801289813694386, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 21/2, mj = 3/2 + 0, 0, -2.52221798253769413, 0, 0, 0, 0, -10.0888719301507765, 0, 33.6295731005025884, 0, 0, 0, 0, 0, 0, -15.1333078952261648, 0, 100.888719301507765, 0, -80.7109754412062121, 0, 0, 0, 0, 0, 0, 0, 0, -10.0888719301507765, 0, 100.888719301507765, 0, -161.421950882412424, 0, 46.1205573949749784, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.52221798253769413, 0, 33.6295731005025884, 0, -80.7109754412062121, 0, 46.1205573949749784, 0, -5.12450637721944204, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.210184831878141177, 0, 0, 0.630554495634423532, 0, -10.0888719301507765, 0, 0, 0, 0, 0.420369663756282355, 0, -20.177743860301553, 0, 50.4443596507538826, 0, 0, 0, 0, 0, 0, -0.420369663756282355, 0, 0, 0, 50.4443596507538826, 0, -53.8073169608041414, 0, 0, 0, 0, 0, 0, 0, 0, -0.630554495634423532, 0, 20.177743860301553, 0, -50.4443596507538826, 0, 0, 0, 11.5301393487437446, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.210184831878141177, 0, 10.0888719301507765, 0, -50.4443596507538826, 0, 53.8073169608041414, 0, -11.5301393487437446, 0, 0, - // j = 21/2, mj = 5/2 + 0.25261072955380536, 0, 0, 0.757832188661416079, 0, -12.1253150185826573, 0, 0, 0, 0, 0.505221459107610719, 0, -24.2506300371653145, 0, 60.6265750929132863, 0, 0, 0, 0, 0, 0, -0.505221459107610719, 0, 0, 0, 60.6265750929132863, 0, -64.668346765774172, 0, 0, 0, 0, 0, 0, 0, 0, -0.757832188661416079, 0, 24.2506300371653145, 0, -60.6265750929132863, 0, 0, 0, 13.8575028783801797, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.25261072955380536, 0, 12.1253150185826573, 0, -60.6265750929132863, 0, 64.668346765774172, 0, -13.8575028783801797, 0, 0, 0, 0, 2.02088583643044288, 0, 0, 0, 0, 0, 0, -24.2506300371653145, 0, 0, 0, 0, 0, 0, -12.1253150185826573, 0, 24.2506300371653145, 0, 48.501260074330629, 0, 0, 0, 0, 0, 0, 0, 0, -16.167086691443543, 0, 121.253150185826573, 0, -97.0025201486612581, 0, -18.4766705045069063, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -6.06265750929132863, 0, 72.7518901114959435, 0, -145.503780222991887, 0, 55.4300115135207189, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 21/2, mj = 7/2 + 0, 0, 2.673380675623853, 0, 0, 0, 0, 0, 0, -32.0805681074862361, 0, 0, 0, 0, 0, 0, -16.040284053743118, 0, 32.0805681074862361, 0, 64.1611362149724721, 0, 0, 0, 0, 0, 0, 0, 0, -21.387045404990824, 0, 160.40284053743118, 0, -128.322272429944944, 0, -24.4423376057037989, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -8.02014202687155901, 0, 96.2417043224587082, 0, -192.483408644917416, 0, 73.3270128171113967, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.190955762544560929, 0, 0, 0.572867287633682787, 0, 8.02014202687155901, 0, 0, 0, 0, 2.673380675623853, 0, -32.0805681074862361, 0, -32.0805681074862361, 0, 0, 0, 0, 0, 0, 2.673380675623853, 0, -80.2014202687155901, 0, 160.40284053743118, 0, 21.387045404990824, 0, 0, 0, 0, 0, 0, 0, 0, 0.572867287633682787, 0, -32.0805681074862361, 0, 160.40284053743118, 0, -128.322272429944944, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.190955762544560929, 0, 8.02014202687155901, 0, -32.0805681074862361, 0, 21.387045404990824, 0, 0, 0, 0, - // j = 21/2, mj = 9/2 + -0.279530613895769685, 0, 0, 0.838591841687309056, 0, 11.7402857836223268, 0, 0, 0, 0, 3.9134285945407756, 0, -46.9611431344893072, 0, -46.9611431344893072, 0, 0, 0, 0, 0, 0, 3.9134285945407756, 0, -117.402857836223268, 0, 234.805715672446536, 0, 31.3074287563262048, 0, 0, 0, 0, 0, 0, 0, 0, 0.838591841687309056, 0, -46.9611431344893072, 0, 234.805715672446536, 0, -187.844572537957229, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.279530613895769685, 0, 11.7402857836223268, 0, -46.9611431344893072, 0, 31.3074287563262048, 0, 0, 0, 0, 0, 0, -1.67718368337461811, 0, 0, 0, 0, 13.4174694669969449, 0, 15.6537143781631024, 0, 0, 0, 0, 0, 0, 23.4805715672446536, 0, -140.883429403467921, 0, -18.7844572537957229, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -78.2685718908155119, 0, 187.844572537957229, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -8.38591841687309056, 0, 78.2685718908155119, 0, -93.9222862689786143, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 21/2, mj = 11/2 + 0, 0, -2.73882948612629102, 0, 0, 0, 0, 21.9106358890103282, 0, 25.5624085371787162, 0, 0, 0, 0, 0, 0, 38.3436128057680743, 0, -230.061676834608446, 0, -30.6748902446144595, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -127.812042685893581, 0, 306.748902446144595, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -13.6941474306314551, 0, 127.812042685893581, 0, -153.374451223072297, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.171176842882893189, 0, 0, -2.22529895747761146, 0, -5.47765897225258205, 0, 0, 0, 0, -2.39647580036050465, 0, 76.6872256115361487, 0, 12.7812042685893581, 0, 0, 0, 0, 0, 0, 2.39647580036050465, 0, 0, 0, -191.718064028840372, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.22529895747761146, 0, -76.6872256115361487, 0, 191.718064028840372, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.171176842882893189, 0, 5.47765897225258205, 0, -12.7812042685893581, 0, 0, 0, 0, 0, 0, - // j = 21/2, mj = 13/2 + 0.315634502603574665, 0, 0, -4.10324853384647065, 0, -10.1003040833143893, 0, 0, 0, 0, -4.41888303645004531, 0, 141.40425716640145, 0, 23.5673761944002417, 0, 0, 0, 0, 0, 0, 4.41888303645004531, 0, 0, 0, -353.510642916003625, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 4.10324853384647065, 0, -141.40425716640145, 0, 353.510642916003625, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.315634502603574665, 0, 10.1003040833143893, 0, -23.5673761944002417, 0, 0, 0, 0, 0, 0, 0, 0, 1.26253801041429866, 0, 0, 0, 0, -25.2507602082859732, 0, -6.73353605554292619, 0, 0, 0, 0, 0, 0, 17.6755321458001813, 0, 141.40425716640145, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 35.3510642916003625, 0, -235.673761944002417, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -8.83776607290009063, 0, 47.1347523888004833, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 21/2, mj = 15/2 + 0, 0, 2.67824756600916763, 0, 0, 0, 0, -53.5649513201833526, 0, -14.2839870187155607, 0, 0, 0, 0, 0, 0, 37.4954659241283468, 0, 299.963727393026774, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 74.9909318482566936, 0, -499.939545655044624, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -18.7477329620641734, 0, 99.9879091310089248, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.148791531444953757, 0, 0, 4.01737134901375144, 0, 2.67824756600916763, 0, 0, 0, 0, -6.2492443206880578, 0, -74.9909318482566936, 0, 0, 0, 0, 0, 0, 0, 0, -6.2492443206880578, 0, 187.477329620641734, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 4.01737134901375144, 0, -74.9909318482566936, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.148791531444953757, 0, 2.67824756600916763, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 21/2, mj = 17/2 + -0.374450475926594148, 0, 0, 10.110162850018042, 0, 6.74010856667869467, 0, 0, 0, 0, -15.7269199889169542, 0, -188.723039867003451, 0, 0, 0, 0, 0, 0, 0, 0, -15.7269199889169542, 0, 471.807599667508627, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 10.110162850018042, 0, -188.723039867003451, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.374450475926594148, 0, 6.74010856667869467, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.748900951853188297, 0, 0, 0, 0, 26.9604342667147787, 0, 0, 0, 0, 0, 0, 0, 0, -94.3615199335017254, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 62.9076799556678169, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -6.74010856667869467, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 21/2, mj = 19/2 + 0, 0, -2.36823274972417239, 0, 0, 0, 0, 85.2563789900702061, 0, 0, 0, 0, 0, 0, 0, 0, -298.397326465245721, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 198.931550976830481, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -21.3140947475175515, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.11841163748620862, 0, 0, -5.32852368687938788, 0, 0, 0, 0, 0, 0, 24.8664438721038101, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -24.8664438721038101, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 5.32852368687938788, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.11841163748620862, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 21/2, mj = 21/2 + 0.542630291944221461, 0, 0, -24.4183631374899657, 0, 0, 0, 0, 0, 0, 113.952361308286507, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -113.952361308286507, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 24.4183631374899657, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.542630291944221461, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 21/2, mj = -21/2 + -0.542630291944221461, 0, 0, 29.8446660569321803, 0, 0, 0, 0, 0, 0, -179.067996341593082, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 250.695194878230315, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -89.533998170796541, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 5.96893321138643607, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.542630291944221461, 0, 0, 0, 0, -24.4183631374899657, 0, 0, 0, 0, 0, 0, 0, 0, 113.952361308286507, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -113.952361308286507, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 24.4183631374899657, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.542630291944221461, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 21/2, mj = -19/2 + 0, 0, -2.48664438721038101, 0, 0, 0, 0, 111.898997424467146, 0, 0, 0, 0, 0, 0, 0, 0, -522.195321314180012, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 522.195321314180012, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -111.898997424467146, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.48664438721038101, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.11841163748620862, 0, 0, 4.14440731201730169, 0, 2.36823274972417239, 0, 0, 0, 0, -10.6570473737587758, 0, -85.2563789900702061, 0, 0, 0, 0, 0, 0, 0, 0, -4.97328877442076202, 0, 298.397326465245721, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 8.88087281146564647, 0, -198.931550976830481, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1.06570473737587758, 0, 21.3140947475175515, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 21/2, mj = -17/2 + 0.374450475926594148, 0, 0, -13.1057666574307952, 0, -7.48900951853188297, 0, 0, 0, 0, 33.7005428333934733, 0, 269.604342667147787, 0, 0, 0, 0, 0, 0, 0, 0, 15.7269199889169542, 0, -943.615199335017254, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -28.0837856944945611, 0, 629.076799556678169, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 3.37005428333934733, 0, -67.4010856667869467, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1.12335142777978244, 0, 0, 0, 0, 30.330488550054126, 0, 6.74010856667869467, 0, 0, 0, 0, 0, 0, -47.1807599667508627, 0, -188.723039867003451, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -47.1807599667508627, 0, 471.807599667508627, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 30.330488550054126, 0, -188.723039867003451, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1.12335142777978244, 0, 6.74010856667869467, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 21/2, mj = -15/2 + 0, 0, 2.82703909745412139, 0, 0, 0, 0, -76.3300556312612774, 0, -16.9622345847247283, 0, 0, 0, 0, 0, 0, 118.735642093073098, 0, 474.942568372292393, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 118.735642093073098, 0, -1187.35642093073098, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -76.3300556312612774, 0, 474.942568372292393, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.82703909745412139, 0, -16.9622345847247283, 0, 0, 0, 0, 0, 0, 0, 0, 0.148791531444953757, 0, 0, -2.82703909745412139, 0, -5.35649513201833526, 0, 0, 0, 0, -0.892749188669722543, 0, 107.129902640366705, 0, 14.2839870187155607, 0, 0, 0, 0, 0, 0, 6.2492443206880578, 0, -74.9909318482566936, 0, -299.963727393026774, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 3.1246221603440289, 0, -149.981863696513387, 0, 499.939545655044624, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1.0415407201146763, 0, 37.4954659241283468, 0, -99.9879091310089248, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 21/2, mj = -13/2 + -0.315634502603574665, 0, 0, 5.99705554946791864, 0, 11.3628420937286879, 0, 0, 0, 0, 1.89380701562144799, 0, -227.256841874573759, 0, -30.3009122499431679, 0, 0, 0, 0, 0, 0, -13.2566491093501359, 0, 159.079789312201631, 0, 636.319157248806525, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -6.62832455467506797, 0, 318.159578624403263, 0, -1060.53192874801088, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.20944151822502266, 0, -79.5398946561008156, 0, 212.106385749602175, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.57817251301787333, 0, 0, 0, 0, -20.5162426692323532, 0, -16.8338401388573155, 0, 0, 0, 0, 0, 0, -22.0944151822502266, 0, 235.673761944002417, 0, 23.5673761944002417, 0, 0, 0, 0, 0, 0, 0, 0, 22.0944151822502266, 0, 0, 0, -353.510642916003625, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 20.5162426692323532, 0, -235.673761944002417, 0, 353.510642916003625, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1.57817251301787333, 0, 16.8338401388573155, 0, -23.5673761944002417, 0, 0, 0, 0, 0, 0, - // j = 21/2, mj = -11/2 + 0, 0, -2.91000632900918421, 0, 0, 0, 0, 37.8300822771193948, 0, 31.0400675094312983, 0, 0, 0, 0, 0, 0, 40.740088606128579, 0, -434.560945132038176, 0, -43.4560945132038176, 0, 0, 0, 0, 0, 0, 0, 0, -40.740088606128579, 0, 0, 0, 651.841417698057264, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -37.8300822771193948, 0, 434.560945132038176, 0, -651.841417698057264, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.91000632900918421, 0, -31.0400675094312983, 0, 43.4560945132038176, 0, 0, 0, 0, 0, 0, -0.171176842882893189, 0, 0, 1.19823790018025232, 0, 8.21648845837887307, 0, 0, 0, 0, 3.76589054342365016, 0, -65.7319076670309846, 0, -38.3436128057680743, 0, 0, 0, 0, 0, 0, 2.39647580036050465, 0, -115.030838417304223, 0, 345.092515251912669, 0, 30.6748902446144595, 0, 0, 0, 0, 0, 0, 0, 0, -0.855884214414465945, 0, 0, 0, 191.718064028840372, 0, -306.748902446144595, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.855884214414465945, 0, 41.0824422918943654, 0, -191.718064028840372, 0, 153.374451223072297, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 21/2, mj = -9/2 + 0.279530613895769685, 0, 0, -1.9567142972703878, 0, -13.4174694669969449, 0, 0, 0, 0, -6.14967350570693308, 0, 107.339755735975559, 0, 62.6148575126524095, 0, 0, 0, 0, 0, 0, -3.9134285945407756, 0, 187.844572537957229, 0, -563.533717613871686, 0, -50.0918860101219276, 0, 0, 0, 0, 0, 0, 0, 0, 1.39765306947884843, 0, 0, 0, -313.074287563262048, 0, 500.918860101219276, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.39765306947884843, 0, -67.0873473349847245, 0, 313.074287563262048, 0, -250.459430050609638, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1.9567142972703878, 0, 0, 0, 0, 5.87014289181116339, 0, 27.3940001617854292, 0, 0, 0, 0, 0, 0, 27.3940001617854292, 0, -109.576000647141717, 0, -65.74560038828503, 0, 0, 0, 0, 0, 0, 0, 0, 27.3940001617854292, 0, -273.940001617854292, 0, 328.72800194142515, 0, 31.3074287563262048, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 5.87014289181116339, 0, -109.576000647141717, 0, 328.72800194142515, 0, -187.844572537957229, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1.9567142972703878, 0, 27.3940001617854292, 0, -65.74560038828503, 0, 31.3074287563262048, 0, 0, 0, 0, - // j = 21/2, mj = -7/2 + 0, 0, 2.86433643816841393, 0, 0, 0, 0, -8.5930093145052418, 0, -40.1007101343577951, 0, 0, 0, 0, 0, 0, -40.1007101343577951, 0, 160.40284053743118, 0, 96.2417043224587082, 0, 0, 0, 0, 0, 0, 0, 0, -40.1007101343577951, 0, 401.007101343577951, 0, -481.208521612293541, 0, -45.8293830106946229, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -8.5930093145052418, 0, 160.40284053743118, 0, -481.208521612293541, 0, 274.976298064167738, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.86433643816841393, 0, -40.1007101343577951, 0, 96.2417043224587082, 0, -45.8293830106946229, 0, 0, 0, 0, 0.190955762544560929, 0, 0, 0.190955762544560929, 0, -10.693522702495412, 0, 0, 0, 0, -1.14573457526736557, 0, 0, 0, 64.1611362149724721, 0, 0, 0, 0, 0, 0, -2.673380675623853, 0, 64.1611362149724721, 0, -64.1611362149724721, 0, -85.5481816199632961, 0, 0, 0, 0, 0, 0, 0, 0, -2.10051338799017022, 0, 85.5481816199632961, 0, -320.805681074862361, 0, 171.096363239926592, 0, 24.4423376057037989, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.572867287633682787, 0, 32.0805681074862361, 0, -192.483408644917416, 0, 256.644544859889888, 0, -73.3270128171113967, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 21/2, mj = -5/2 + -0.25261072955380536, 0, 0, -0.25261072955380536, 0, 14.1462008550131001, 0, 0, 0, 0, 1.51566437732283216, 0, 0, 0, -84.8772051300786008, 0, 0, 0, 0, 0, 0, 3.53655021375327503, 0, -84.8772051300786008, 0, 84.8772051300786008, 0, 113.169606840104801, 0, 0, 0, 0, 0, 0, 0, 0, 2.77871802509185895, 0, -113.169606840104801, 0, 424.386025650393004, 0, -226.339213680209602, 0, -32.334173382887086, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.757832188661416079, 0, -42.4386025650393004, 0, 254.631615390235802, 0, -339.508820520314403, 0, 97.0025201486612581, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.27349656598424824, 0, 0, 0, 0, 6.82048969795274471, 0, -36.3759450557479718, 0, 0, 0, 0, 0, 0, 4.54699313196849647, 0, -72.7518901114959435, 0, 109.127835167243915, 0, 0, 0, 0, 0, 0, 0, 0, -4.54699313196849647, 0, 0, 0, 109.127835167243915, 0, -83.1450172702810783, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -6.82048969795274471, 0, 72.7518901114959435, 0, -109.127835167243915, 0, 0, 0, 13.8575028783801797, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.27349656598424824, 0, 36.3759450557479718, 0, -109.127835167243915, 0, 83.1450172702810783, 0, -13.8575028783801797, 0, 0, - // j = 21/2, mj = -3/2 + 0, 0, -2.73240281441583531, 0, 0, 0, 0, -8.19720844324750592, 0, 43.7184450306533649, 0, 0, 0, 0, 0, 0, -5.46480562883167061, 0, 87.4368900613067298, 0, -131.155335091960095, 0, 0, 0, 0, 0, 0, 0, 0, 5.46480562883167061, 0, 0, 0, -131.155335091960095, 0, 99.9278743557791198, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 8.19720844324750592, 0, -87.4368900613067298, 0, 131.155335091960095, 0, 0, 0, -16.6546457259631866, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.73240281441583531, 0, -43.7184450306533649, 0, 131.155335091960095, 0, -99.9278743557791198, 0, 16.6546457259631866, 0, 0, -0.210184831878141177, 0, 0, -1.05092415939070589, 0, 12.6110899126884706, 0, 0, 0, 0, -2.10184831878141177, 0, 50.4443596507538826, 0, -84.073932751256471, 0, 0, 0, 0, 0, 0, -2.10184831878141177, 0, 75.6665394761308239, 0, -252.221798253769413, 0, 134.518292402010354, 0, 0, 0, 0, 0, 0, 0, 0, -1.05092415939070589, 0, 50.4443596507538826, 0, -252.221798253769413, 0, 269.036584804020707, 0, -57.650696743718723, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.210184831878141177, 0, 12.6110899126884706, 0, -84.073932751256471, 0, 134.518292402010354, 0, -57.650696743718723, 0, 5.12450637721944204, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 21/2, mj = -1/2 + 0.230245947330177705, 0, 0, 1.15122973665088853, 0, -13.8147568398106623, 0, 0, 0, 0, 2.30245947330177705, 0, -55.2590273592426493, 0, 92.0983789320710822, 0, 0, 0, 0, 0, 0, 2.30245947330177705, 0, -82.888541038863974, 0, 276.295136796213247, 0, -147.357406291313732, 0, 0, 0, 0, 0, 0, 0, 0, 1.15122973665088853, 0, -55.2590273592426493, 0, 276.295136796213247, 0, -294.714812582627463, 0, 63.1531741248487421, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.230245947330177705, 0, -13.8147568398106623, 0, 92.0983789320710822, 0, -147.357406291313732, 0, 63.1531741248487421, 0, -5.61361547776433263, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.53270542063195476, 0, 0, 0, 0, -12.6635271031597738, 0, 42.2117570105325793, 0, 0, 0, 0, 0, 0, -25.3270542063195476, 0, 168.847028042130317, 0, -135.077622433704254, 0, 0, 0, 0, 0, 0, 0, 0, -25.3270542063195476, 0, 253.270542063195476, 0, -405.232867301112762, 0, 115.78081922888936, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -12.6635271031597738, 0, 168.847028042130317, 0, -405.232867301112762, 0, 231.561638457778721, 0, -25.7290709397531912, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.53270542063195476, 0, 42.2117570105325793, 0, -135.077622433704254, 0, 115.78081922888936, 0, -25.7290709397531912, 0, 0.935602579627388772, - // j = 21/2, mj = 1/2 + 0, 0, 2.53270542063195476, 0, 0, 0, 0, 12.6635271031597738, 0, -42.2117570105325793, 0, 0, 0, 0, 0, 0, 25.3270542063195476, 0, -168.847028042130317, 0, 135.077622433704254, 0, 0, 0, 0, 0, 0, 0, 0, 25.3270542063195476, 0, -253.270542063195476, 0, 405.232867301112762, 0, -115.78081922888936, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 12.6635271031597738, 0, -168.847028042130317, 0, 405.232867301112762, 0, -231.561638457778721, 0, 25.7290709397531912, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.53270542063195476, 0, -42.2117570105325793, 0, 135.077622433704254, 0, -115.78081922888936, 0, 25.7290709397531912, 0, -0.935602579627388772, 0.230245947330177705, 0, 0, 1.15122973665088853, 0, -13.8147568398106623, 0, 0, 0, 0, 2.30245947330177705, 0, -55.2590273592426493, 0, 92.0983789320710822, 0, 0, 0, 0, 0, 0, 2.30245947330177705, 0, -82.888541038863974, 0, 276.295136796213247, 0, -147.357406291313732, 0, 0, 0, 0, 0, 0, 0, 0, 1.15122973665088853, 0, -55.2590273592426493, 0, 276.295136796213247, 0, -294.714812582627463, 0, 63.1531741248487421, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.230245947330177705, 0, -13.8147568398106623, 0, 92.0983789320710822, 0, -147.357406291313732, 0, 63.1531741248487421, 0, -5.61361547776433263, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 21/2, mj = 3/2 + -0.210184831878141177, 0, 0, -1.05092415939070589, 0, 12.6110899126884706, 0, 0, 0, 0, -2.10184831878141177, 0, 50.4443596507538826, 0, -84.073932751256471, 0, 0, 0, 0, 0, 0, -2.10184831878141177, 0, 75.6665394761308239, 0, -252.221798253769413, 0, 134.518292402010354, 0, 0, 0, 0, 0, 0, 0, 0, -1.05092415939070589, 0, 50.4443596507538826, 0, -252.221798253769413, 0, 269.036584804020707, 0, -57.650696743718723, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.210184831878141177, 0, 12.6110899126884706, 0, -84.073932751256471, 0, 134.518292402010354, 0, -57.650696743718723, 0, 5.12450637721944204, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.73240281441583531, 0, 0, 0, 0, 8.19720844324750592, 0, -43.7184450306533649, 0, 0, 0, 0, 0, 0, 5.46480562883167061, 0, -87.4368900613067298, 0, 131.155335091960095, 0, 0, 0, 0, 0, 0, 0, 0, -5.46480562883167061, 0, 0, 0, 131.155335091960095, 0, -99.9278743557791198, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -8.19720844324750592, 0, 87.4368900613067298, 0, -131.155335091960095, 0, 0, 0, 16.6546457259631866, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.73240281441583531, 0, 43.7184450306533649, 0, -131.155335091960095, 0, 99.9278743557791198, 0, -16.6546457259631866, 0, 0, - // j = 21/2, mj = 5/2 + 0, 0, -2.27349656598424824, 0, 0, 0, 0, -6.82048969795274471, 0, 36.3759450557479718, 0, 0, 0, 0, 0, 0, -4.54699313196849647, 0, 72.7518901114959435, 0, -109.127835167243915, 0, 0, 0, 0, 0, 0, 0, 0, 4.54699313196849647, 0, 0, 0, -109.127835167243915, 0, 83.1450172702810783, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 6.82048969795274471, 0, -72.7518901114959435, 0, 109.127835167243915, 0, 0, 0, -13.8575028783801797, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.27349656598424824, 0, -36.3759450557479718, 0, 109.127835167243915, 0, -83.1450172702810783, 0, 13.8575028783801797, 0, 0, -0.25261072955380536, 0, 0, -0.25261072955380536, 0, 14.1462008550131001, 0, 0, 0, 0, 1.51566437732283216, 0, 0, 0, -84.8772051300786008, 0, 0, 0, 0, 0, 0, 3.53655021375327503, 0, -84.8772051300786008, 0, 84.8772051300786008, 0, 113.169606840104801, 0, 0, 0, 0, 0, 0, 0, 0, 2.77871802509185895, 0, -113.169606840104801, 0, 424.386025650393004, 0, -226.339213680209602, 0, -32.334173382887086, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.757832188661416079, 0, -42.4386025650393004, 0, 254.631615390235802, 0, -339.508820520314403, 0, 97.0025201486612581, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 21/2, mj = 7/2 + 0.190955762544560929, 0, 0, 0.190955762544560929, 0, -10.693522702495412, 0, 0, 0, 0, -1.14573457526736557, 0, 0, 0, 64.1611362149724721, 0, 0, 0, 0, 0, 0, -2.673380675623853, 0, 64.1611362149724721, 0, -64.1611362149724721, 0, -85.5481816199632961, 0, 0, 0, 0, 0, 0, 0, 0, -2.10051338799017022, 0, 85.5481816199632961, 0, -320.805681074862361, 0, 171.096363239926592, 0, 24.4423376057037989, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.572867287633682787, 0, 32.0805681074862361, 0, -192.483408644917416, 0, 256.644544859889888, 0, -73.3270128171113967, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.86433643816841393, 0, 0, 0, 0, 8.5930093145052418, 0, 40.1007101343577951, 0, 0, 0, 0, 0, 0, 40.1007101343577951, 0, -160.40284053743118, 0, -96.2417043224587082, 0, 0, 0, 0, 0, 0, 0, 0, 40.1007101343577951, 0, -401.007101343577951, 0, 481.208521612293541, 0, 45.8293830106946229, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 8.5930093145052418, 0, -160.40284053743118, 0, 481.208521612293541, 0, -274.976298064167738, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.86433643816841393, 0, 40.1007101343577951, 0, -96.2417043224587082, 0, 45.8293830106946229, 0, 0, 0, 0, - // j = 21/2, mj = 9/2 + 0, 0, 1.9567142972703878, 0, 0, 0, 0, -5.87014289181116339, 0, -27.3940001617854292, 0, 0, 0, 0, 0, 0, -27.3940001617854292, 0, 109.576000647141717, 0, 65.74560038828503, 0, 0, 0, 0, 0, 0, 0, 0, -27.3940001617854292, 0, 273.940001617854292, 0, -328.72800194142515, 0, -31.3074287563262048, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -5.87014289181116339, 0, 109.576000647141717, 0, -328.72800194142515, 0, 187.844572537957229, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.9567142972703878, 0, -27.3940001617854292, 0, 65.74560038828503, 0, -31.3074287563262048, 0, 0, 0, 0, 0.279530613895769685, 0, 0, -1.9567142972703878, 0, -13.4174694669969449, 0, 0, 0, 0, -6.14967350570693308, 0, 107.339755735975559, 0, 62.6148575126524095, 0, 0, 0, 0, 0, 0, -3.9134285945407756, 0, 187.844572537957229, 0, -563.533717613871686, 0, -50.0918860101219276, 0, 0, 0, 0, 0, 0, 0, 0, 1.39765306947884843, 0, 0, 0, -313.074287563262048, 0, 500.918860101219276, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.39765306947884843, 0, -67.0873473349847245, 0, 313.074287563262048, 0, -250.459430050609638, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 21/2, mj = 11/2 + -0.171176842882893189, 0, 0, 1.19823790018025232, 0, 8.21648845837887307, 0, 0, 0, 0, 3.76589054342365016, 0, -65.7319076670309846, 0, -38.3436128057680743, 0, 0, 0, 0, 0, 0, 2.39647580036050465, 0, -115.030838417304223, 0, 345.092515251912669, 0, 30.6748902446144595, 0, 0, 0, 0, 0, 0, 0, 0, -0.855884214414465945, 0, 0, 0, 191.718064028840372, 0, -306.748902446144595, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.855884214414465945, 0, 41.0824422918943654, 0, -191.718064028840372, 0, 153.374451223072297, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.91000632900918421, 0, 0, 0, 0, -37.8300822771193948, 0, -31.0400675094312983, 0, 0, 0, 0, 0, 0, -40.740088606128579, 0, 434.560945132038176, 0, 43.4560945132038176, 0, 0, 0, 0, 0, 0, 0, 0, 40.740088606128579, 0, 0, 0, -651.841417698057264, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 37.8300822771193948, 0, -434.560945132038176, 0, 651.841417698057264, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.91000632900918421, 0, 31.0400675094312983, 0, -43.4560945132038176, 0, 0, 0, 0, 0, 0, - // j = 21/2, mj = 13/2 + 0, 0, -1.57817251301787333, 0, 0, 0, 0, 20.5162426692323532, 0, 16.8338401388573155, 0, 0, 0, 0, 0, 0, 22.0944151822502266, 0, -235.673761944002417, 0, -23.5673761944002417, 0, 0, 0, 0, 0, 0, 0, 0, -22.0944151822502266, 0, 0, 0, 353.510642916003625, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -20.5162426692323532, 0, 235.673761944002417, 0, -353.510642916003625, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.57817251301787333, 0, -16.8338401388573155, 0, 23.5673761944002417, 0, 0, 0, 0, 0, 0, -0.315634502603574665, 0, 0, 5.99705554946791864, 0, 11.3628420937286879, 0, 0, 0, 0, 1.89380701562144799, 0, -227.256841874573759, 0, -30.3009122499431679, 0, 0, 0, 0, 0, 0, -13.2566491093501359, 0, 159.079789312201631, 0, 636.319157248806525, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -6.62832455467506797, 0, 318.159578624403263, 0, -1060.53192874801088, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.20944151822502266, 0, -79.5398946561008156, 0, 212.106385749602175, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 21/2, mj = 15/2 + 0.148791531444953757, 0, 0, -2.82703909745412139, 0, -5.35649513201833526, 0, 0, 0, 0, -0.892749188669722543, 0, 107.129902640366705, 0, 14.2839870187155607, 0, 0, 0, 0, 0, 0, 6.2492443206880578, 0, -74.9909318482566936, 0, -299.963727393026774, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 3.1246221603440289, 0, -149.981863696513387, 0, 499.939545655044624, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1.0415407201146763, 0, 37.4954659241283468, 0, -99.9879091310089248, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.82703909745412139, 0, 0, 0, 0, 76.3300556312612774, 0, 16.9622345847247283, 0, 0, 0, 0, 0, 0, -118.735642093073098, 0, -474.942568372292393, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -118.735642093073098, 0, 1187.35642093073098, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 76.3300556312612774, 0, -474.942568372292393, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.82703909745412139, 0, 16.9622345847247283, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 21/2, mj = 17/2 + 0, 0, 1.12335142777978244, 0, 0, 0, 0, -30.330488550054126, 0, -6.74010856667869467, 0, 0, 0, 0, 0, 0, 47.1807599667508627, 0, 188.723039867003451, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 47.1807599667508627, 0, -471.807599667508627, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -30.330488550054126, 0, 188.723039867003451, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.12335142777978244, 0, -6.74010856667869467, 0, 0, 0, 0, 0, 0, 0, 0, 0.374450475926594148, 0, 0, -13.1057666574307952, 0, -7.48900951853188297, 0, 0, 0, 0, 33.7005428333934733, 0, 269.604342667147787, 0, 0, 0, 0, 0, 0, 0, 0, 15.7269199889169542, 0, -943.615199335017254, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -28.0837856944945611, 0, 629.076799556678169, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 3.37005428333934733, 0, -67.4010856667869467, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 21/2, mj = 19/2 + -0.11841163748620862, 0, 0, 4.14440731201730169, 0, 2.36823274972417239, 0, 0, 0, 0, -10.6570473737587758, 0, -85.2563789900702061, 0, 0, 0, 0, 0, 0, 0, 0, -4.97328877442076202, 0, 298.397326465245721, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 8.88087281146564647, 0, -198.931550976830481, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1.06570473737587758, 0, 21.3140947475175515, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.48664438721038101, 0, 0, 0, 0, -111.898997424467146, 0, 0, 0, 0, 0, 0, 0, 0, 522.195321314180012, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -522.195321314180012, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 111.898997424467146, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.48664438721038101, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 21/2, mj = 21/2 + 0, 0, -0.542630291944221461, 0, 0, 0, 0, 24.4183631374899657, 0, 0, 0, 0, 0, 0, 0, 0, -113.952361308286507, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 113.952361308286507, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -24.4183631374899657, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.542630291944221461, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.542630291944221461, 0, 0, 29.8446660569321803, 0, 0, 0, 0, 0, 0, -179.067996341593082, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 250.695194878230315, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -89.533998170796541, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 5.96893321138643607, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 23/2, mj = -23/2 + 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.554825753806619302, 0, 0, -30.5154164593640616, 0, 0, 0, 0, 0, 0, 183.09249875618437, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -256.329498258658117, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 91.5462493780921848, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -6.10308329187281232, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 23/2, mj = -21/2 + 0.115689166958762041, 0, 0, -6.36290418273191227, 0, 0, 0, 0, 0, 0, 38.1774250963914736, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -53.4483951349480631, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 19.0887125481957368, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1.27258083654638245, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.54516167309276491, 0, 0, 0, 0, -114.532275289174421, 0, 0, 0, 0, 0, 0, 0, 0, 534.483951349480631, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -534.483951349480631, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 114.532275289174421, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.54516167309276491, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 23/2, mj = -19/2 + 0, 0, 0.767395118221990013, 0, 0, 0, 0, -34.5327803199895506, 0, 0, 0, 0, 0, 0, 0, 0, 161.152974826617903, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -161.152974826617903, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 34.5327803199895506, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.767395118221990013, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.383697559110995006, 0, 0, 13.4294145688848252, 0, 7.67395118221990013, 0, 0, 0, 0, -34.5327803199895506, 0, -276.262242559916405, 0, 0, 0, 0, 0, 0, 0, 0, -16.1152974826617903, 0, 966.917848959707416, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 28.7773169333246255, 0, -644.611899306471611, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -3.45327803199895506, 0, 69.0655606399791011, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 23/2, mj = -17/2 + -0.145024045724314041, 0, 0, 5.07584160035099142, 0, 2.90048091448628081, 0, 0, 0, 0, -13.0521641151882637, 0, -104.417312921506109, 0, 0, 0, 0, 0, 0, 0, 0, -6.09100992042118971, 0, 365.460595225271382, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 10.876803429323553, 0, -243.640396816847588, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1.30521641151882637, 0, 26.1043282303765273, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.90048091448628081, 0, 0, 0, 0, 78.3129846911295819, 0, 17.4028854869176849, 0, 0, 0, 0, 0, 0, -121.820198408423794, 0, -487.280793633695176, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -121.820198408423794, 0, 1218.20198408423794, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 78.3129846911295819, 0, -487.280793633695176, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.90048091448628081, 0, 17.4028854869176849, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 23/2, mj = -15/2 + 0, 0, -1.29713449844641568, 0, 0, 0, 0, 35.0226314580532234, 0, 7.78280699067849409, 0, 0, 0, 0, 0, 0, -54.4796489347494586, 0, -217.918595738997834, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -54.4796489347494586, 0, 544.796489347494586, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 35.0226314580532234, 0, -217.918595738997834, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1.29713449844641568, 0, 7.78280699067849409, 0, 0, 0, 0, 0, 0, 0, 0, 0.32428362461160392, 0, 0, -6.16138886762047449, 0, -11.6742104860177411, 0, 0, 0, 0, -1.94570174766962352, 0, 233.484209720354823, 0, 31.1312279627139763, 0, 0, 0, 0, 0, 0, 13.6199122336873647, 0, -163.438946804248376, 0, -653.755787216993503, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 6.80995611684368233, 0, -326.877893608496752, 0, 1089.59297869498917, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.26998537228122744, 0, 81.7194734021241879, 0, -217.918595738997834, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 23/2, mj = -13/2 + 0.166353989393607054, 0, 0, -3.16072579847853403, 0, -5.98874361816985396, 0, 0, 0, 0, -0.998123936361642327, 0, 119.774872363397079, 0, 15.9699829817862772, 0, 0, 0, 0, 0, 0, 6.98686755453149629, 0, -83.8424106543779555, 0, -335.369642617511822, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 3.49343377726574814, 0, -167.684821308755911, 0, 558.949404362519703, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1.16447792575524938, 0, 41.9212053271889777, 0, -111.789880872503941, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.99437180908492698, 0, 0, 0, 0, -38.9268335181040507, 0, -31.9399659635725545, 0, 0, 0, 0, 0, 0, -41.9212053271889777, 0, 447.159523490015762, 0, 44.7159523490015762, 0, 0, 0, 0, 0, 0, 0, 0, 41.9212053271889777, 0, 0, 0, -670.739285235023644, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 38.9268335181040507, 0, -447.159523490015762, 0, 670.739285235023644, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.99437180908492698, 0, 31.9399659635725545, 0, -44.7159523490015762, 0, 0, 0, 0, 0, 0, - // j = 23/2, mj = -11/2 + 0, 0, 1.72880137002900928, 0, 0, 0, 0, -22.4744178103771206, 0, -18.440547946976099, 0, 0, 0, 0, 0, 0, -24.2032191804061299, 0, 258.167671257665386, 0, 25.8167671257665386, 0, 0, 0, 0, 0, 0, 0, 0, 24.2032191804061299, 0, 0, 0, -387.251506886498079, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 22.4744178103771206, 0, -258.167671257665386, 0, 387.251506886498079, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1.72880137002900928, 0, 18.440547946976099, 0, -25.8167671257665386, 0, 0, 0, 0, 0, 0, -0.288133561671501547, 0, 0, 2.01693493170051083, 0, 13.8304109602320742, 0, 0, 0, 0, 6.33893835677303403, 0, -110.643287681856594, 0, -64.5419178144163464, 0, 0, 0, 0, 0, 0, 4.03386986340102165, 0, -193.625753443249039, 0, 580.877260329747118, 0, 51.6335342515330771, 0, 0, 0, 0, 0, 0, 0, 0, -1.44066780835750773, 0, 0, 0, 322.709589072081732, 0, -516.335342515330771, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1.44066780835750773, 0, 69.1520548011603712, 0, -322.709589072081732, 0, 258.167671257665386, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 23/2, mj = -9/2 + -0.184892122049355627, 0, 0, 1.29424485434548939, 0, 8.87482185836907012, 0, 0, 0, 0, 4.0676266850858238, 0, -70.998574866952561, 0, -41.4158353390556606, 0, 0, 0, 0, 0, 0, 2.58848970869097878, 0, -124.247506017166982, 0, 372.742518051500945, 0, 33.1326682712445284, 0, 0, 0, 0, 0, 0, 0, 0, -0.924460610246778137, 0, 0, 0, 207.079176695278303, 0, -331.326682712445284, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.924460610246778137, 0, 44.3741092918453506, 0, -207.079176695278303, 0, 165.663341356222642, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.95827395278969004, 0, 0, 0, 0, 8.87482185836907012, 0, 41.4158353390556606, 0, 0, 0, 0, 0, 0, 41.4158353390556606, 0, -165.663341356222642, 0, -99.3980048137335853, 0, 0, 0, 0, 0, 0, 0, 0, 41.4158353390556606, 0, -414.158353390556606, 0, 496.990024068667927, 0, 47.3323832446350406, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 8.87482185836907012, 0, -165.663341356222642, 0, 496.990024068667927, 0, -283.994299467810244, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.95827395278969004, 0, 41.4158353390556606, 0, -99.3980048137335853, 0, 47.3323832446350406, 0, 0, 0, 0, - // j = 23/2, mj = -7/2 + 0, 0, -2.09181557262512238, 0, 0, 0, 0, 6.27544671787536713, 0, 29.2854180167517133, 0, 0, 0, 0, 0, 0, 29.2854180167517133, 0, -117.141672067006853, 0, -70.2850032402041119, 0, 0, 0, 0, 0, 0, 0, 0, 29.2854180167517133, 0, -292.854180167517133, 0, 351.425016201020559, 0, 33.469049162001958, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 6.27544671787536713, 0, -117.141672067006853, 0, 351.425016201020559, 0, -200.814294972011748, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.09181557262512238, 0, 29.2854180167517133, 0, -70.2850032402041119, 0, 33.469049162001958, 0, 0, 0, 0, 0.261476946578140297, 0, 0, 0.261476946578140297, 0, -14.6427090083758566, 0, 0, 0, 0, -1.56886167946884178, 0, 0, 0, 87.8562540502551398, 0, 0, 0, 0, 0, 0, -3.66067725209396416, 0, 87.8562540502551398, 0, -87.8562540502551398, 0, -117.141672067006853, 0, 0, 0, 0, 0, 0, 0, 0, -2.87624641235954327, 0, 117.141672067006853, 0, -439.281270251275699, 0, 234.283344134013706, 0, 33.469049162001958, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.784430839734420891, 0, 43.9281270251275699, 0, -263.568762150765419, 0, 351.425016201020559, 0, -100.407147486005874, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 23/2, mj = -5/2 + 0.202539171902860758, 0, 0, 0.202539171902860758, 0, -11.3421936265602025, 0, 0, 0, 0, -1.21523503141716455, 0, 0, 0, 68.0531617593612148, 0, 0, 0, 0, 0, 0, -2.83554840664005062, 0, 68.0531617593612148, 0, -68.0531617593612148, 0, -90.7375490124816198, 0, 0, 0, 0, 0, 0, 0, 0, -2.22793089093146834, 0, 90.7375490124816198, 0, -340.265808796806074, 0, 181.47509802496324, 0, 25.9250140035661771, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.607617515708582275, 0, 34.0265808796806074, 0, -204.159485278083644, 0, 272.212647037444859, 0, -77.7750420106985312, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.83554840664005062, 0, 0, 0, 0, 8.50664521992015185, 0, -45.3687745062408099, 0, 0, 0, 0, 0, 0, 5.67109681328010124, 0, -90.7375490124816198, 0, 136.10632351872243, 0, 0, 0, 0, 0, 0, 0, 0, -5.67109681328010124, 0, 0, 0, 136.10632351872243, 0, -103.700056014264708, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -8.50664521992015185, 0, 90.7375490124816198, 0, -136.10632351872243, 0, 0, 0, 17.2833426690441181, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.83554840664005062, 0, 45.3687745062408099, 0, -136.10632351872243, 0, 103.700056014264708, 0, -17.2833426690441181, 0, 0, - // j = 23/2, mj = -3/2 + 0, 0, 2.39647580036050465, 0, 0, 0, 0, 7.18942740108151394, 0, -38.3436128057680743, 0, 0, 0, 0, 0, 0, 4.79295160072100929, 0, -76.6872256115361487, 0, 115.030838417304223, 0, 0, 0, 0, 0, 0, 0, 0, -4.79295160072100929, 0, 0, 0, 115.030838417304223, 0, -87.6425435560413128, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -7.18942740108151394, 0, 76.6872256115361487, 0, -115.030838417304223, 0, 0, 0, 14.6070905926735521, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.39647580036050465, 0, 38.3436128057680743, 0, -115.030838417304223, 0, 87.6425435560413128, 0, -14.6070905926735521, 0, 0, -0.239647580036050465, 0, 0, -1.19823790018025232, 0, 14.3788548021630279, 0, 0, 0, 0, -2.39647580036050465, 0, 57.5154192086521115, 0, -95.8590320144201859, 0, 0, 0, 0, 0, 0, -2.39647580036050465, 0, 86.2731288129781673, 0, -287.577096043260558, 0, 153.374451223072297, 0, 0, 0, 0, 0, 0, 0, 0, -1.19823790018025232, 0, 57.5154192086521115, 0, -287.577096043260558, 0, 306.748902446144595, 0, -65.7319076670309846, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.239647580036050465, 0, 14.3788548021630279, 0, -95.8590320144201859, 0, 153.374451223072297, 0, -65.7319076670309846, 0, 5.84283623706942085, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 23/2, mj = -1/2 + -0.220443711424950199, 0, 0, -1.10221855712475099, 0, 13.2266226854970119, 0, 0, 0, 0, -2.20443711424950199, 0, 52.9064907419880478, 0, -88.1774845699800796, 0, 0, 0, 0, 0, 0, -2.20443711424950199, 0, 79.3597361129820716, 0, -264.532453709940239, 0, 141.083975311968127, 0, 0, 0, 0, 0, 0, 0, 0, -1.10221855712475099, 0, 52.9064907419880478, 0, -264.532453709940239, 0, 282.167950623936255, 0, -60.4645608479863403, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.220443711424950199, 0, 13.2266226854970119, 0, -88.1774845699800796, 0, 141.083975311968127, 0, -60.4645608479863403, 0, 5.37462763093211914, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.64532453709940239, 0, 0, 0, 0, -13.2266226854970119, 0, 44.0887422849900398, 0, 0, 0, 0, 0, 0, -26.4532453709940239, 0, 176.354969139960159, 0, -141.083975311968127, 0, 0, 0, 0, 0, 0, 0, 0, -26.4532453709940239, 0, 264.532453709940239, 0, -423.251925935904382, 0, 120.929121695972681, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -13.2266226854970119, 0, 176.354969139960159, 0, -423.251925935904382, 0, 241.858243391945361, 0, -26.8731381546605957, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.64532453709940239, 0, 44.0887422849900398, 0, -141.083975311968127, 0, 120.929121695972681, 0, -26.8731381546605957, 0, 0.977205023805839843, - // j = 23/2, mj = 1/2 + 0, 0, -2.64532453709940239, 0, 0, 0, 0, -13.2266226854970119, 0, 44.0887422849900398, 0, 0, 0, 0, 0, 0, -26.4532453709940239, 0, 176.354969139960159, 0, -141.083975311968127, 0, 0, 0, 0, 0, 0, 0, 0, -26.4532453709940239, 0, 264.532453709940239, 0, -423.251925935904382, 0, 120.929121695972681, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -13.2266226854970119, 0, 176.354969139960159, 0, -423.251925935904382, 0, 241.858243391945361, 0, -26.8731381546605957, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.64532453709940239, 0, 44.0887422849900398, 0, -141.083975311968127, 0, 120.929121695972681, 0, -26.8731381546605957, 0, 0.977205023805839843, 0.220443711424950199, 0, 0, 1.10221855712475099, 0, -13.2266226854970119, 0, 0, 0, 0, 2.20443711424950199, 0, -52.9064907419880478, 0, 88.1774845699800796, 0, 0, 0, 0, 0, 0, 2.20443711424950199, 0, -79.3597361129820716, 0, 264.532453709940239, 0, -141.083975311968127, 0, 0, 0, 0, 0, 0, 0, 0, 1.10221855712475099, 0, -52.9064907419880478, 0, 264.532453709940239, 0, -282.167950623936255, 0, 60.4645608479863403, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.220443711424950199, 0, -13.2266226854970119, 0, 88.1774845699800796, 0, -141.083975311968127, 0, 60.4645608479863403, 0, -5.37462763093211914, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 23/2, mj = 3/2 + 0.239647580036050465, 0, 0, 1.19823790018025232, 0, -14.3788548021630279, 0, 0, 0, 0, 2.39647580036050465, 0, -57.5154192086521115, 0, 95.8590320144201859, 0, 0, 0, 0, 0, 0, 2.39647580036050465, 0, -86.2731288129781673, 0, 287.577096043260558, 0, -153.374451223072297, 0, 0, 0, 0, 0, 0, 0, 0, 1.19823790018025232, 0, -57.5154192086521115, 0, 287.577096043260558, 0, -306.748902446144595, 0, 65.7319076670309846, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.239647580036050465, 0, -14.3788548021630279, 0, 95.8590320144201859, 0, -153.374451223072297, 0, 65.7319076670309846, 0, -5.84283623706942085, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.39647580036050465, 0, 0, 0, 0, 7.18942740108151394, 0, -38.3436128057680743, 0, 0, 0, 0, 0, 0, 4.79295160072100929, 0, -76.6872256115361487, 0, 115.030838417304223, 0, 0, 0, 0, 0, 0, 0, 0, -4.79295160072100929, 0, 0, 0, 115.030838417304223, 0, -87.6425435560413128, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -7.18942740108151394, 0, 76.6872256115361487, 0, -115.030838417304223, 0, 0, 0, 14.6070905926735521, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.39647580036050465, 0, 38.3436128057680743, 0, -115.030838417304223, 0, 87.6425435560413128, 0, -14.6070905926735521, 0, 0, - // j = 23/2, mj = 5/2 + 0, 0, 2.83554840664005062, 0, 0, 0, 0, 8.50664521992015185, 0, -45.3687745062408099, 0, 0, 0, 0, 0, 0, 5.67109681328010124, 0, -90.7375490124816198, 0, 136.10632351872243, 0, 0, 0, 0, 0, 0, 0, 0, -5.67109681328010124, 0, 0, 0, 136.10632351872243, 0, -103.700056014264708, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -8.50664521992015185, 0, 90.7375490124816198, 0, -136.10632351872243, 0, 0, 0, 17.2833426690441181, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.83554840664005062, 0, 45.3687745062408099, 0, -136.10632351872243, 0, 103.700056014264708, 0, -17.2833426690441181, 0, 0, -0.202539171902860758, 0, 0, -0.202539171902860758, 0, 11.3421936265602025, 0, 0, 0, 0, 1.21523503141716455, 0, 0, 0, -68.0531617593612148, 0, 0, 0, 0, 0, 0, 2.83554840664005062, 0, -68.0531617593612148, 0, 68.0531617593612148, 0, 90.7375490124816198, 0, 0, 0, 0, 0, 0, 0, 0, 2.22793089093146834, 0, -90.7375490124816198, 0, 340.265808796806074, 0, -181.47509802496324, 0, -25.9250140035661771, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.607617515708582275, 0, -34.0265808796806074, 0, 204.159485278083644, 0, -272.212647037444859, 0, 77.7750420106985312, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 23/2, mj = 7/2 + -0.261476946578140297, 0, 0, -0.261476946578140297, 0, 14.6427090083758566, 0, 0, 0, 0, 1.56886167946884178, 0, 0, 0, -87.8562540502551398, 0, 0, 0, 0, 0, 0, 3.66067725209396416, 0, -87.8562540502551398, 0, 87.8562540502551398, 0, 117.141672067006853, 0, 0, 0, 0, 0, 0, 0, 0, 2.87624641235954327, 0, -117.141672067006853, 0, 439.281270251275699, 0, -234.283344134013706, 0, -33.469049162001958, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.784430839734420891, 0, -43.9281270251275699, 0, 263.568762150765419, 0, -351.425016201020559, 0, 100.407147486005874, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.09181557262512238, 0, 0, 0, 0, 6.27544671787536713, 0, 29.2854180167517133, 0, 0, 0, 0, 0, 0, 29.2854180167517133, 0, -117.141672067006853, 0, -70.2850032402041119, 0, 0, 0, 0, 0, 0, 0, 0, 29.2854180167517133, 0, -292.854180167517133, 0, 351.425016201020559, 0, 33.469049162001958, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 6.27544671787536713, 0, -117.141672067006853, 0, 351.425016201020559, 0, -200.814294972011748, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.09181557262512238, 0, 29.2854180167517133, 0, -70.2850032402041119, 0, 33.469049162001958, 0, 0, 0, 0, - // j = 23/2, mj = 9/2 + 0, 0, -2.95827395278969004, 0, 0, 0, 0, 8.87482185836907012, 0, 41.4158353390556606, 0, 0, 0, 0, 0, 0, 41.4158353390556606, 0, -165.663341356222642, 0, -99.3980048137335853, 0, 0, 0, 0, 0, 0, 0, 0, 41.4158353390556606, 0, -414.158353390556606, 0, 496.990024068667927, 0, 47.3323832446350406, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 8.87482185836907012, 0, -165.663341356222642, 0, 496.990024068667927, 0, -283.994299467810244, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.95827395278969004, 0, 41.4158353390556606, 0, -99.3980048137335853, 0, 47.3323832446350406, 0, 0, 0, 0, 0.184892122049355627, 0, 0, -1.29424485434548939, 0, -8.87482185836907012, 0, 0, 0, 0, -4.0676266850858238, 0, 70.998574866952561, 0, 41.4158353390556606, 0, 0, 0, 0, 0, 0, -2.58848970869097878, 0, 124.247506017166982, 0, -372.742518051500945, 0, -33.1326682712445284, 0, 0, 0, 0, 0, 0, 0, 0, 0.924460610246778137, 0, 0, 0, -207.079176695278303, 0, 331.326682712445284, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.924460610246778137, 0, -44.3741092918453506, 0, 207.079176695278303, 0, -165.663341356222642, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 23/2, mj = 11/2 + 0.288133561671501547, 0, 0, -2.01693493170051083, 0, -13.8304109602320742, 0, 0, 0, 0, -6.33893835677303403, 0, 110.643287681856594, 0, 64.5419178144163464, 0, 0, 0, 0, 0, 0, -4.03386986340102165, 0, 193.625753443249039, 0, -580.877260329747118, 0, -51.6335342515330771, 0, 0, 0, 0, 0, 0, 0, 0, 1.44066780835750773, 0, 0, 0, -322.709589072081732, 0, 516.335342515330771, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.44066780835750773, 0, -69.1520548011603712, 0, 322.709589072081732, 0, -258.167671257665386, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.72880137002900928, 0, 0, 0, 0, -22.4744178103771206, 0, -18.440547946976099, 0, 0, 0, 0, 0, 0, -24.2032191804061299, 0, 258.167671257665386, 0, 25.8167671257665386, 0, 0, 0, 0, 0, 0, 0, 0, 24.2032191804061299, 0, 0, 0, -387.251506886498079, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 22.4744178103771206, 0, -258.167671257665386, 0, 387.251506886498079, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1.72880137002900928, 0, 18.440547946976099, 0, -25.8167671257665386, 0, 0, 0, 0, 0, 0, - // j = 23/2, mj = 13/2 + 0, 0, 2.99437180908492698, 0, 0, 0, 0, -38.9268335181040507, 0, -31.9399659635725545, 0, 0, 0, 0, 0, 0, -41.9212053271889777, 0, 447.159523490015762, 0, 44.7159523490015762, 0, 0, 0, 0, 0, 0, 0, 0, 41.9212053271889777, 0, 0, 0, -670.739285235023644, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 38.9268335181040507, 0, -447.159523490015762, 0, 670.739285235023644, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.99437180908492698, 0, 31.9399659635725545, 0, -44.7159523490015762, 0, 0, 0, 0, 0, 0, -0.166353989393607054, 0, 0, 3.16072579847853403, 0, 5.98874361816985396, 0, 0, 0, 0, 0.998123936361642327, 0, -119.774872363397079, 0, -15.9699829817862772, 0, 0, 0, 0, 0, 0, -6.98686755453149629, 0, 83.8424106543779555, 0, 335.369642617511822, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -3.49343377726574814, 0, 167.684821308755911, 0, -558.949404362519703, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.16447792575524938, 0, -41.9212053271889777, 0, 111.789880872503941, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 23/2, mj = 15/2 + -0.32428362461160392, 0, 0, 6.16138886762047449, 0, 11.6742104860177411, 0, 0, 0, 0, 1.94570174766962352, 0, -233.484209720354823, 0, -31.1312279627139763, 0, 0, 0, 0, 0, 0, -13.6199122336873647, 0, 163.438946804248376, 0, 653.755787216993503, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -6.80995611684368233, 0, 326.877893608496752, 0, -1089.59297869498917, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.26998537228122744, 0, -81.7194734021241879, 0, 217.918595738997834, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1.29713449844641568, 0, 0, 0, 0, 35.0226314580532234, 0, 7.78280699067849409, 0, 0, 0, 0, 0, 0, -54.4796489347494586, 0, -217.918595738997834, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -54.4796489347494586, 0, 544.796489347494586, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 35.0226314580532234, 0, -217.918595738997834, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1.29713449844641568, 0, 7.78280699067849409, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 23/2, mj = 17/2 + 0, 0, -2.90048091448628081, 0, 0, 0, 0, 78.3129846911295819, 0, 17.4028854869176849, 0, 0, 0, 0, 0, 0, -121.820198408423794, 0, -487.280793633695176, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -121.820198408423794, 0, 1218.20198408423794, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 78.3129846911295819, 0, -487.280793633695176, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.90048091448628081, 0, 17.4028854869176849, 0, 0, 0, 0, 0, 0, 0, 0, 0.145024045724314041, 0, 0, -5.07584160035099142, 0, -2.90048091448628081, 0, 0, 0, 0, 13.0521641151882637, 0, 104.417312921506109, 0, 0, 0, 0, 0, 0, 0, 0, 6.09100992042118971, 0, -365.460595225271382, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -10.876803429323553, 0, 243.640396816847588, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.30521641151882637, 0, -26.1043282303765273, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 23/2, mj = 19/2 + 0.383697559110995006, 0, 0, -13.4294145688848252, 0, -7.67395118221990013, 0, 0, 0, 0, 34.5327803199895506, 0, 276.262242559916405, 0, 0, 0, 0, 0, 0, 0, 0, 16.1152974826617903, 0, -966.917848959707416, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -28.7773169333246255, 0, 644.611899306471611, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 3.45327803199895506, 0, -69.0655606399791011, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.767395118221990013, 0, 0, 0, 0, -34.5327803199895506, 0, 0, 0, 0, 0, 0, 0, 0, 161.152974826617903, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -161.152974826617903, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 34.5327803199895506, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.767395118221990013, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 23/2, mj = 21/2 + 0, 0, 2.54516167309276491, 0, 0, 0, 0, -114.532275289174421, 0, 0, 0, 0, 0, 0, 0, 0, 534.483951349480631, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -534.483951349480631, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 114.532275289174421, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.54516167309276491, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.115689166958762041, 0, 0, 6.36290418273191227, 0, 0, 0, 0, 0, 0, -38.1774250963914736, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 53.4483951349480631, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -19.0887125481957368, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.27258083654638245, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 23/2, mj = 23/2 + -0.554825753806619302, 0, 0, 30.5154164593640616, 0, 0, 0, 0, 0, 0, -183.09249875618437, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 256.329498258658117, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -91.5462493780921848, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 6.10308329187281232, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 23/2, mj = -23/2 + -0.554825753806619302, 0, 0, 36.6184997512368739, 0, 0, 0, 0, 0, 0, -274.638748134276554, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 512.658996517316235, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -274.638748134276554, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 36.6184997512368739, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.554825753806619302, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.554825753806619302, 0, 0, 0, 0, -30.5154164593640616, 0, 0, 0, 0, 0, 0, 0, 0, 183.09249875618437, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -256.329498258658117, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 91.5462493780921848, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -6.10308329187281232, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 23/2, mj = -21/2 + 0, 0, -2.66085084005152695, 0, 0, 0, 0, 146.346796202833982, 0, 0, 0, 0, 0, 0, 0, 0, -878.080777217003893, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1229.31308810380545, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -439.040388608501947, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 29.2693592405667964, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.115689166958762041, 0, 0, 5.09032334618552982, 0, 2.54516167309276491, 0, 0, 0, 0, -19.0887125481957368, 0, -114.532275289174421, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 534.483951349480631, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 19.0887125481957368, 0, -534.483951349480631, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -5.09032334618552982, 0, 114.532275289174421, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.115689166958762041, 0, -2.54516167309276491, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 23/2, mj = -19/2 + 0.383697559110995006, 0, 0, -16.8826926008837803, 0, -8.44134630044189014, 0, 0, 0, 0, 63.310097253314176, 0, 379.860583519885056, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1772.68272309279693, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -63.310097253314176, 0, 1772.68272309279693, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 16.8826926008837803, 0, -379.860583519885056, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.383697559110995006, 0, 8.44134630044189014, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1.15109267733298502, 0, 0, 0, 0, 40.2882437066544757, 0, 7.67395118221990013, 0, 0, 0, 0, 0, 0, -103.598340959968652, 0, -276.262242559916405, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -48.3458924479853708, 0, 966.917848959707416, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 86.3319507999738764, 0, -644.611899306471611, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -10.3598340959968652, 0, 69.0655606399791011, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 23/2, mj = -17/2 + 0, 0, 3.04550496021059485, 0, 0, 0, 0, -106.59267360737082, 0, -20.3033664014039657, 0, 0, 0, 0, 0, 0, 274.095446418953537, 0, 730.921190450542765, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 127.911208328844984, 0, -2558.22416657689968, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -228.412872015794614, 0, 1705.48277771793312, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 27.4095446418953537, 0, -182.730297612635691, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.145024045724314041, 0, 0, -3.77062518883216506, 0, -5.80096182897256162, 0, 0, 0, 0, 2.17536068586471061, 0, 156.625969382259164, 0, 17.4028854869176849, 0, 0, 0, 0, 0, 0, 12.1820198408423794, 0, -243.640396816847588, 0, -487.280793633695176, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.17536068586471061, 0, -243.640396816847588, 0, 1218.20198408423794, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -3.77062518883216506, 0, 156.625969382259164, 0, -487.280793633695176, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.145024045724314041, 0, -5.80096182897256162, 0, 17.4028854869176849, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 23/2, mj = -15/2 + -0.32428362461160392, 0, 0, 8.43137423990170193, 0, 12.9713449844641568, 0, 0, 0, 0, -4.8642543691740588, 0, -350.226314580532234, 0, -38.9140349533924704, 0, 0, 0, 0, 0, 0, -27.2398244673747293, 0, 544.796489347494586, 0, 1089.59297869498917, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -4.8642543691740588, 0, 544.796489347494586, 0, -2723.98244673747293, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 8.43137423990170193, 0, -350.226314580532234, 0, 1089.59297869498917, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.32428362461160392, 0, 12.9713449844641568, 0, -38.9140349533924704, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.6214181230580196, 0, 0, 0, 0, -30.8069443381023724, 0, -19.4570174766962352, 0, 0, 0, 0, 0, 0, -9.72850873834811761, 0, 389.140349533924704, 0, 31.1312279627139763, 0, 0, 0, 0, 0, 0, 0, 0, 68.0995611684368233, 0, -272.398244673747293, 0, -653.755787216993503, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 34.0497805842184116, 0, -544.796489347494586, 0, 1089.59297869498917, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -11.3499268614061372, 0, 136.199122336873647, 0, -217.918595738997834, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 23/2, mj = -13/2 + 0, 0, -3.16072579847853403, 0, 0, 0, 0, 60.0537901710921467, 0, 37.9287095817424084, 0, 0, 0, 0, 0, 0, 18.9643547908712042, 0, -758.574191634848168, 0, -60.6859353307878535, 0, 0, 0, 0, 0, 0, 0, 0, -132.750483536098429, 0, 531.001934144393718, 0, 1274.40464194654492, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -66.3752417680492147, 0, 1062.00386828878744, 0, -2124.00773657757487, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 22.1250805893497382, 0, -265.500967072196859, 0, 424.801547315514974, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.166353989393607054, 0, 0, 1.99624787272328465, 0, 8.98311542725478094, 0, 0, 0, 0, 4.49155771362739047, 0, -116.780500554312152, 0, -47.9099489453588317, 0, 0, 0, 0, 0, 0, 0, 0, -125.763615981566933, 0, 670.739285235023644, 0, 44.7159523490015762, 0, 0, 0, 0, 0, 0, 0, 0, -4.49155771362739047, 0, 125.763615981566933, 0, 0, 0, -670.739285235023644, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1.99624787272328465, 0, 116.780500554312152, 0, -670.739285235023644, 0, 670.739285235023644, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.166353989393607054, 0, -8.98311542725478094, 0, 47.9099489453588317, 0, -44.7159523490015762, 0, 0, 0, 0, 0, 0, - // j = 23/2, mj = -11/2 + 0.288133561671501547, 0, 0, -3.45760274005801856, 0, -15.5592123302610835, 0, 0, 0, 0, -7.77960616513054176, 0, 202.269760293394086, 0, 82.9824657613924454, 0, 0, 0, 0, 0, 0, 0, 0, 217.828972623655169, 0, -1161.75452065949424, 0, -77.4503013772996157, 0, 0, 0, 0, 0, 0, 0, 0, 7.77960616513054176, 0, -217.828972623655169, 0, 0, 0, 1161.75452065949424, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 3.45760274005801856, 0, -202.269760293394086, 0, 1161.75452065949424, 0, -1161.75452065949424, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.288133561671501547, 0, 15.5592123302610835, 0, -82.9824657613924454, 0, 77.4503013772996157, 0, 0, 0, 0, 0, 0, 0, 0, -2.01693493170051083, 0, 0, 0, 0, 14.1185445219035758, 0, 32.2709589072081732, 0, 0, 0, 0, 0, 0, 44.3725684974112382, 0, -258.167671257665386, 0, -90.358684940182885, 0, 0, 0, 0, 0, 0, 0, 0, 28.2370890438071516, 0, -451.793424700914425, 0, 813.228164461645965, 0, 51.6335342515330771, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -10.0846746585025541, 0, 0, 0, 451.793424700914425, 0, -516.335342515330771, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -10.0846746585025541, 0, 161.354794536040866, 0, -451.793424700914425, 0, 258.167671257665386, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 23/2, mj = -9/2 + 0, 0, 3.14316607483904567, 0, 0, 0, 0, -22.0021625238733197, 0, -50.2906571974247307, 0, 0, 0, 0, 0, 0, -69.1496536464590047, 0, 402.325257579397845, 0, 140.813840152789246, 0, 0, 0, 0, 0, 0, 0, 0, -44.0043250477466393, 0, 704.06920076394623, 0, -1267.32456137510321, 0, -80.4650515158795691, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 15.7158303741952283, 0, 0, 0, -704.06920076394623, 0, 804.650515158795691, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 15.7158303741952283, 0, -251.453285987123653, 0, 704.06920076394623, 0, -402.325257579397845, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.184892122049355627, 0, 0, -0.369784244098711255, 0, -11.8330958111587602, 0, 0, 0, 0, -3.14316607483904567, 0, 35.4992874334762805, 0, 82.8316706781113211, 0, 0, 0, 0, 0, 0, -5.17697941738195757, 0, 165.663341356222642, 0, -331.326682712445284, 0, -132.530673084978114, 0, 0, 0, 0, 0, 0, 0, 0, -3.14316607483904567, 0, 165.663341356222642, 0, -828.316706781113211, 0, 662.653365424890569, 0, 47.3323832446350406, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.369784244098711255, 0, 35.4992874334762805, 0, -331.326682712445284, 0, 662.653365424890569, 0, -283.994299467810244, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.184892122049355627, 0, -11.8330958111587602, 0, 82.8316706781113211, 0, -132.530673084978114, 0, 47.3323832446350406, 0, 0, 0, 0, - // j = 23/2, mj = -7/2 + -0.261476946578140297, 0, 0, 0.522953893156280594, 0, 16.734524581000979, 0, 0, 0, 0, 4.44510809182838505, 0, -50.203573743002937, 0, -117.141672067006853, 0, 0, 0, 0, 0, 0, 7.32135450418792832, 0, -234.283344134013706, 0, 468.566688268027412, 0, 187.426675307210965, 0, 0, 0, 0, 0, 0, 0, 0, 4.44510809182838505, 0, -234.283344134013706, 0, 1171.41672067006853, 0, -937.133376536054825, 0, -66.938098324003916, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.522953893156280594, 0, -50.203573743002937, 0, 468.566688268027412, 0, -937.133376536054825, 0, 401.628589944023496, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.261476946578140297, 0, 16.734524581000979, 0, -117.141672067006853, 0, 187.426675307210965, 0, -66.938098324003916, 0, 0, 0, 0, 0, 0, 2.35329251920326267, 0, 0, 0, 0, 2.35329251920326267, 0, -43.9281270251275699, 0, 0, 0, 0, 0, 0, -14.119755115219576, 0, 0, 0, 158.141257290459252, 0, 0, 0, 0, 0, 0, 0, 0, -32.9460952688456774, 0, 263.568762150765419, 0, -158.141257290459252, 0, -150.610721229008811, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -25.8862177112358894, 0, 351.425016201020559, 0, -790.706286452296258, 0, 301.221442458017622, 0, 33.469049162001958, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -7.05987755760978802, 0, 131.78438107538271, 0, -474.423771871377755, 0, 451.832163687026433, 0, -100.407147486005874, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 23/2, mj = -5/2 + 0, 0, -3.03808757854291138, 0, 0, 0, 0, -3.03808757854291138, 0, 56.7109681328010124, 0, 0, 0, 0, 0, 0, 18.2285254712574683, 0, 0, 0, -204.159485278083644, 0, 0, 0, 0, 0, 0, 0, 0, 42.5332260996007593, 0, -340.265808796806074, 0, 204.159485278083644, 0, 194.437605026746328, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 33.4189633639720251, 0, -453.687745062408099, 0, 1020.79742639041822, 0, -388.875210053492656, 0, -43.2083566726102951, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 9.11426273562873413, 0, -170.132904398403037, 0, 612.478455834250933, 0, -583.312815080238984, 0, 129.625070017830885, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.202539171902860758, 0, 0, -0.810156687611443034, 0, 14.1777420332002531, 0, 0, 0, 0, -1.01269585951430379, 0, 42.5332260996007593, 0, -113.421936265602025, 0, 0, 0, 0, 0, 0, 0, 0, 28.3554840664005062, 0, -226.843872531204049, 0, 226.843872531204049, 0, 0, 0, 0, 0, 0, 0, 0, 1.01269585951430379, 0, -28.3554840664005062, 0, 0, 0, 226.843872531204049, 0, -129.625070017830885, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.810156687611443034, 0, -42.5332260996007593, 0, 226.843872531204049, 0, -226.843872531204049, 0, 0, 0, 17.2833426690441181, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.202539171902860758, 0, -14.1777420332002531, 0, 113.421936265602025, 0, -226.843872531204049, 0, 129.625070017830885, 0, -17.2833426690441181, 0, 0, - // j = 23/2, mj = -3/2 + 0.239647580036050465, 0, 0, 0.958590320144201859, 0, -16.7753306025235325, 0, 0, 0, 0, 1.19823790018025232, 0, -50.3259918075705976, 0, 134.20264482018826, 0, 0, 0, 0, 0, 0, 0, 0, -33.5506612050470651, 0, 268.40528964037652, 0, -268.40528964037652, 0, 0, 0, 0, 0, 0, 0, 0, -1.19823790018025232, 0, 33.5506612050470651, 0, 0, 0, -268.40528964037652, 0, 153.374451223072297, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.958590320144201859, 0, 50.3259918075705976, 0, -268.40528964037652, 0, 268.40528964037652, 0, 0, 0, -20.449926829742973, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.239647580036050465, 0, 16.7753306025235325, 0, -134.20264482018826, 0, 268.40528964037652, 0, -153.374451223072297, 0, 20.449926829742973, 0, 0, 0, 0, -2.63612338039655511, 0, 0, 0, 0, -13.1806169019827756, 0, 52.7224676079311022, 0, 0, 0, 0, 0, 0, -26.3612338039655511, 0, 210.889870431724409, 0, -210.889870431724409, 0, 0, 0, 0, 0, 0, 0, 0, -26.3612338039655511, 0, 316.334805647586613, 0, -632.669611295173227, 0, 241.01699477911361, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -13.1806169019827756, 0, 210.889870431724409, 0, -632.669611295173227, 0, 482.03398955822722, 0, -80.3389982597045367, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.63612338039655511, 0, 52.7224676079311022, 0, -210.889870431724409, 0, 241.01699477911361, 0, -80.3389982597045367, 0, 5.84283623706942085, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 23/2, mj = -1/2 + 0, 0, 2.86576824852435259, 0, 0, 0, 0, 14.3288412426217629, 0, -57.3153649704870517, 0, 0, 0, 0, 0, 0, 28.6576824852435259, 0, -229.261459881948207, 0, 229.261459881948207, 0, 0, 0, 0, 0, 0, 0, 0, 28.6576824852435259, 0, -343.89218982292231, 0, 687.784379645844621, 0, -262.013097007940808, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 14.3288412426217629, 0, -229.261459881948207, 0, 687.784379645844621, 0, -524.026194015881616, 0, 87.337699002646936, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.86576824852435259, 0, -57.3153649704870517, 0, 229.261459881948207, 0, -262.013097007940808, 0, 87.337699002646936, 0, -6.35183265473795898, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.220443711424950199, 0, 0, 1.32266226854970119, 0, -15.8719472225964143, 0, 0, 0, 0, 3.30665567137425298, 0, -79.3597361129820716, 0, 132.266226854970119, 0, 0, 0, 0, 0, 0, 4.40887422849900398, 0, -158.719472225964143, 0, 529.064907419880478, 0, -282.167950623936255, 0, 0, 0, 0, 0, 0, 0, 0, 3.30665567137425298, 0, -158.719472225964143, 0, 793.597361129820716, 0, -846.503851871808764, 0, 181.393682543959021, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.32266226854970119, 0, -79.3597361129820716, 0, 529.064907419880478, 0, -846.503851871808764, 0, 362.787365087918042, 0, -32.2477657855927148, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.220443711424950199, 0, -15.8719472225964143, 0, 132.266226854970119, 0, -282.167950623936255, 0, 181.393682543959021, 0, -32.2477657855927148, 0, 0.977205023805839843, - // j = 23/2, mj = 1/2 + -0.220443711424950199, 0, 0, -1.32266226854970119, 0, 15.8719472225964143, 0, 0, 0, 0, -3.30665567137425298, 0, 79.3597361129820716, 0, -132.266226854970119, 0, 0, 0, 0, 0, 0, -4.40887422849900398, 0, 158.719472225964143, 0, -529.064907419880478, 0, 282.167950623936255, 0, 0, 0, 0, 0, 0, 0, 0, -3.30665567137425298, 0, 158.719472225964143, 0, -793.597361129820716, 0, 846.503851871808764, 0, -181.393682543959021, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1.32266226854970119, 0, 79.3597361129820716, 0, -529.064907419880478, 0, 846.503851871808764, 0, -362.787365087918042, 0, 32.2477657855927148, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.220443711424950199, 0, 15.8719472225964143, 0, -132.266226854970119, 0, 282.167950623936255, 0, -181.393682543959021, 0, 32.2477657855927148, 0, -0.977205023805839843, 0, 0, 2.86576824852435259, 0, 0, 0, 0, 14.3288412426217629, 0, -57.3153649704870517, 0, 0, 0, 0, 0, 0, 28.6576824852435259, 0, -229.261459881948207, 0, 229.261459881948207, 0, 0, 0, 0, 0, 0, 0, 0, 28.6576824852435259, 0, -343.89218982292231, 0, 687.784379645844621, 0, -262.013097007940808, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 14.3288412426217629, 0, -229.261459881948207, 0, 687.784379645844621, 0, -524.026194015881616, 0, 87.337699002646936, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.86576824852435259, 0, -57.3153649704870517, 0, 229.261459881948207, 0, -262.013097007940808, 0, 87.337699002646936, 0, -6.35183265473795898, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 23/2, mj = 3/2 + 0, 0, -2.63612338039655511, 0, 0, 0, 0, -13.1806169019827756, 0, 52.7224676079311022, 0, 0, 0, 0, 0, 0, -26.3612338039655511, 0, 210.889870431724409, 0, -210.889870431724409, 0, 0, 0, 0, 0, 0, 0, 0, -26.3612338039655511, 0, 316.334805647586613, 0, -632.669611295173227, 0, 241.01699477911361, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -13.1806169019827756, 0, 210.889870431724409, 0, -632.669611295173227, 0, 482.03398955822722, 0, -80.3389982597045367, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.63612338039655511, 0, 52.7224676079311022, 0, -210.889870431724409, 0, 241.01699477911361, 0, -80.3389982597045367, 0, 5.84283623706942085, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.239647580036050465, 0, 0, -0.958590320144201859, 0, 16.7753306025235325, 0, 0, 0, 0, -1.19823790018025232, 0, 50.3259918075705976, 0, -134.20264482018826, 0, 0, 0, 0, 0, 0, 0, 0, 33.5506612050470651, 0, -268.40528964037652, 0, 268.40528964037652, 0, 0, 0, 0, 0, 0, 0, 0, 1.19823790018025232, 0, -33.5506612050470651, 0, 0, 0, 268.40528964037652, 0, -153.374451223072297, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.958590320144201859, 0, -50.3259918075705976, 0, 268.40528964037652, 0, -268.40528964037652, 0, 0, 0, 20.449926829742973, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.239647580036050465, 0, -16.7753306025235325, 0, 134.20264482018826, 0, -268.40528964037652, 0, 153.374451223072297, 0, -20.449926829742973, 0, 0, - // j = 23/2, mj = 5/2 + 0.202539171902860758, 0, 0, 0.810156687611443034, 0, -14.1777420332002531, 0, 0, 0, 0, 1.01269585951430379, 0, -42.5332260996007593, 0, 113.421936265602025, 0, 0, 0, 0, 0, 0, 0, 0, -28.3554840664005062, 0, 226.843872531204049, 0, -226.843872531204049, 0, 0, 0, 0, 0, 0, 0, 0, -1.01269585951430379, 0, 28.3554840664005062, 0, 0, 0, -226.843872531204049, 0, 129.625070017830885, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.810156687611443034, 0, 42.5332260996007593, 0, -226.843872531204049, 0, 226.843872531204049, 0, 0, 0, -17.2833426690441181, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.202539171902860758, 0, 14.1777420332002531, 0, -113.421936265602025, 0, 226.843872531204049, 0, -129.625070017830885, 0, 17.2833426690441181, 0, 0, 0, 0, -3.03808757854291138, 0, 0, 0, 0, -3.03808757854291138, 0, 56.7109681328010124, 0, 0, 0, 0, 0, 0, 18.2285254712574683, 0, 0, 0, -204.159485278083644, 0, 0, 0, 0, 0, 0, 0, 0, 42.5332260996007593, 0, -340.265808796806074, 0, 204.159485278083644, 0, 194.437605026746328, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 33.4189633639720251, 0, -453.687745062408099, 0, 1020.79742639041822, 0, -388.875210053492656, 0, -43.2083566726102951, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 9.11426273562873413, 0, -170.132904398403037, 0, 612.478455834250933, 0, -583.312815080238984, 0, 129.625070017830885, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 23/2, mj = 7/2 + 0, 0, 2.35329251920326267, 0, 0, 0, 0, 2.35329251920326267, 0, -43.9281270251275699, 0, 0, 0, 0, 0, 0, -14.119755115219576, 0, 0, 0, 158.141257290459252, 0, 0, 0, 0, 0, 0, 0, 0, -32.9460952688456774, 0, 263.568762150765419, 0, -158.141257290459252, 0, -150.610721229008811, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -25.8862177112358894, 0, 351.425016201020559, 0, -790.706286452296258, 0, 301.221442458017622, 0, 33.469049162001958, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -7.05987755760978802, 0, 131.78438107538271, 0, -474.423771871377755, 0, 451.832163687026433, 0, -100.407147486005874, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.261476946578140297, 0, 0, -0.522953893156280594, 0, -16.734524581000979, 0, 0, 0, 0, -4.44510809182838505, 0, 50.203573743002937, 0, 117.141672067006853, 0, 0, 0, 0, 0, 0, -7.32135450418792832, 0, 234.283344134013706, 0, -468.566688268027412, 0, -187.426675307210965, 0, 0, 0, 0, 0, 0, 0, 0, -4.44510809182838505, 0, 234.283344134013706, 0, -1171.41672067006853, 0, 937.133376536054825, 0, 66.938098324003916, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.522953893156280594, 0, 50.203573743002937, 0, -468.566688268027412, 0, 937.133376536054825, 0, -401.628589944023496, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.261476946578140297, 0, -16.734524581000979, 0, 117.141672067006853, 0, -187.426675307210965, 0, 66.938098324003916, 0, 0, 0, 0, - // j = 23/2, mj = 9/2 + -0.184892122049355627, 0, 0, 0.369784244098711255, 0, 11.8330958111587602, 0, 0, 0, 0, 3.14316607483904567, 0, -35.4992874334762805, 0, -82.8316706781113211, 0, 0, 0, 0, 0, 0, 5.17697941738195757, 0, -165.663341356222642, 0, 331.326682712445284, 0, 132.530673084978114, 0, 0, 0, 0, 0, 0, 0, 0, 3.14316607483904567, 0, -165.663341356222642, 0, 828.316706781113211, 0, -662.653365424890569, 0, -47.3323832446350406, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.369784244098711255, 0, -35.4992874334762805, 0, 331.326682712445284, 0, -662.653365424890569, 0, 283.994299467810244, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.184892122049355627, 0, 11.8330958111587602, 0, -82.8316706781113211, 0, 132.530673084978114, 0, -47.3323832446350406, 0, 0, 0, 0, 0, 0, 3.14316607483904567, 0, 0, 0, 0, -22.0021625238733197, 0, -50.2906571974247307, 0, 0, 0, 0, 0, 0, -69.1496536464590047, 0, 402.325257579397845, 0, 140.813840152789246, 0, 0, 0, 0, 0, 0, 0, 0, -44.0043250477466393, 0, 704.06920076394623, 0, -1267.32456137510321, 0, -80.4650515158795691, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 15.7158303741952283, 0, 0, 0, -704.06920076394623, 0, 804.650515158795691, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 15.7158303741952283, 0, -251.453285987123653, 0, 704.06920076394623, 0, -402.325257579397845, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 23/2, mj = 11/2 + 0, 0, -2.01693493170051083, 0, 0, 0, 0, 14.1185445219035758, 0, 32.2709589072081732, 0, 0, 0, 0, 0, 0, 44.3725684974112382, 0, -258.167671257665386, 0, -90.358684940182885, 0, 0, 0, 0, 0, 0, 0, 0, 28.2370890438071516, 0, -451.793424700914425, 0, 813.228164461645965, 0, 51.6335342515330771, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -10.0846746585025541, 0, 0, 0, 451.793424700914425, 0, -516.335342515330771, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -10.0846746585025541, 0, 161.354794536040866, 0, -451.793424700914425, 0, 258.167671257665386, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.288133561671501547, 0, 0, 3.45760274005801856, 0, 15.5592123302610835, 0, 0, 0, 0, 7.77960616513054176, 0, -202.269760293394086, 0, -82.9824657613924454, 0, 0, 0, 0, 0, 0, 0, 0, -217.828972623655169, 0, 1161.75452065949424, 0, 77.4503013772996157, 0, 0, 0, 0, 0, 0, 0, 0, -7.77960616513054176, 0, 217.828972623655169, 0, 0, 0, -1161.75452065949424, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -3.45760274005801856, 0, 202.269760293394086, 0, -1161.75452065949424, 0, 1161.75452065949424, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.288133561671501547, 0, -15.5592123302610835, 0, 82.9824657613924454, 0, -77.4503013772996157, 0, 0, 0, 0, 0, 0, - // j = 23/2, mj = 13/2 + 0.166353989393607054, 0, 0, -1.99624787272328465, 0, -8.98311542725478094, 0, 0, 0, 0, -4.49155771362739047, 0, 116.780500554312152, 0, 47.9099489453588317, 0, 0, 0, 0, 0, 0, 0, 0, 125.763615981566933, 0, -670.739285235023644, 0, -44.7159523490015762, 0, 0, 0, 0, 0, 0, 0, 0, 4.49155771362739047, 0, -125.763615981566933, 0, 0, 0, 670.739285235023644, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.99624787272328465, 0, -116.780500554312152, 0, 670.739285235023644, 0, -670.739285235023644, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.166353989393607054, 0, 8.98311542725478094, 0, -47.9099489453588317, 0, 44.7159523490015762, 0, 0, 0, 0, 0, 0, 0, 0, -3.16072579847853403, 0, 0, 0, 0, 60.0537901710921467, 0, 37.9287095817424084, 0, 0, 0, 0, 0, 0, 18.9643547908712042, 0, -758.574191634848168, 0, -60.6859353307878535, 0, 0, 0, 0, 0, 0, 0, 0, -132.750483536098429, 0, 531.001934144393718, 0, 1274.40464194654492, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -66.3752417680492147, 0, 1062.00386828878744, 0, -2124.00773657757487, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 22.1250805893497382, 0, -265.500967072196859, 0, 424.801547315514974, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 23/2, mj = 15/2 + 0, 0, 1.6214181230580196, 0, 0, 0, 0, -30.8069443381023724, 0, -19.4570174766962352, 0, 0, 0, 0, 0, 0, -9.72850873834811761, 0, 389.140349533924704, 0, 31.1312279627139763, 0, 0, 0, 0, 0, 0, 0, 0, 68.0995611684368233, 0, -272.398244673747293, 0, -653.755787216993503, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 34.0497805842184116, 0, -544.796489347494586, 0, 1089.59297869498917, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -11.3499268614061372, 0, 136.199122336873647, 0, -217.918595738997834, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.32428362461160392, 0, 0, -8.43137423990170193, 0, -12.9713449844641568, 0, 0, 0, 0, 4.8642543691740588, 0, 350.226314580532234, 0, 38.9140349533924704, 0, 0, 0, 0, 0, 0, 27.2398244673747293, 0, -544.796489347494586, 0, -1089.59297869498917, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 4.8642543691740588, 0, -544.796489347494586, 0, 2723.98244673747293, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -8.43137423990170193, 0, 350.226314580532234, 0, -1089.59297869498917, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.32428362461160392, 0, -12.9713449844641568, 0, 38.9140349533924704, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 23/2, mj = 17/2 + -0.145024045724314041, 0, 0, 3.77062518883216506, 0, 5.80096182897256162, 0, 0, 0, 0, -2.17536068586471061, 0, -156.625969382259164, 0, -17.4028854869176849, 0, 0, 0, 0, 0, 0, -12.1820198408423794, 0, 243.640396816847588, 0, 487.280793633695176, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.17536068586471061, 0, 243.640396816847588, 0, -1218.20198408423794, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 3.77062518883216506, 0, -156.625969382259164, 0, 487.280793633695176, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.145024045724314041, 0, 5.80096182897256162, 0, -17.4028854869176849, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 3.04550496021059485, 0, 0, 0, 0, -106.59267360737082, 0, -20.3033664014039657, 0, 0, 0, 0, 0, 0, 274.095446418953537, 0, 730.921190450542765, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 127.911208328844984, 0, -2558.22416657689968, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -228.412872015794614, 0, 1705.48277771793312, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 27.4095446418953537, 0, -182.730297612635691, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 23/2, mj = 19/2 + 0, 0, -1.15109267733298502, 0, 0, 0, 0, 40.2882437066544757, 0, 7.67395118221990013, 0, 0, 0, 0, 0, 0, -103.598340959968652, 0, -276.262242559916405, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -48.3458924479853708, 0, 966.917848959707416, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 86.3319507999738764, 0, -644.611899306471611, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -10.3598340959968652, 0, 69.0655606399791011, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.383697559110995006, 0, 0, 16.8826926008837803, 0, 8.44134630044189014, 0, 0, 0, 0, -63.310097253314176, 0, -379.860583519885056, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1772.68272309279693, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 63.310097253314176, 0, -1772.68272309279693, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -16.8826926008837803, 0, 379.860583519885056, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.383697559110995006, 0, -8.44134630044189014, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 23/2, mj = 21/2 + 0.115689166958762041, 0, 0, -5.09032334618552982, 0, -2.54516167309276491, 0, 0, 0, 0, 19.0887125481957368, 0, 114.532275289174421, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -534.483951349480631, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -19.0887125481957368, 0, 534.483951349480631, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 5.09032334618552982, 0, -114.532275289174421, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.115689166958762041, 0, 2.54516167309276491, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.66085084005152695, 0, 0, 0, 0, 146.346796202833982, 0, 0, 0, 0, 0, 0, 0, 0, -878.080777217003893, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1229.31308810380545, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -439.040388608501947, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 29.2693592405667964, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 23/2, mj = 23/2 + 0, 0, 0.554825753806619302, 0, 0, 0, 0, -30.5154164593640616, 0, 0, 0, 0, 0, 0, 0, 0, 183.09249875618437, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -256.329498258658117, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 91.5462493780921848, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -6.10308329187281232, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.554825753806619302, 0, 0, -36.6184997512368739, 0, 0, 0, 0, 0, 0, 274.638748134276554, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -512.658996517316235, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 274.638748134276554, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -36.6184997512368739, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.554825753806619302, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 25/2, mj = -25/2 + 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.566266663742191171, 0, 0, -37.3735998069846173, 0, 0, 0, 0, 0, 0, 280.30199855238463, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -523.230397297784642, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 280.30199855238463, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -37.3735998069846173, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.566266663742191171, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 25/2, mj = -23/2 + 0.113253332748438234, 0, 0, -7.47471996139692346, 0, 0, 0, 0, 0, 0, 56.0603997104769259, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -104.646079459556928, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 56.0603997104769259, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -7.47471996139692346, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.113253332748438234, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.71807998596251762, 0, 0, 0, 0, -149.494399227938469, 0, 0, 0, 0, 0, 0, 0, 0, 896.966395367630815, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1255.75295351468314, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 448.483197683815407, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -29.8988798455876938, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 25/2, mj = -21/2 + 0, 0, 0.784642105787196884, 0, 0, 0, 0, -43.1553158182958286, 0, 0, 0, 0, 0, 0, 0, 0, 258.931894909774972, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -362.50465287368496, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 129.465947454887486, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -8.63106316365916572, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.392321052893598442, 0, 0, 17.2621263273183314, 0, 8.63106316365916572, 0, 0, 0, 0, -64.7329737274437429, 0, -388.397842364662457, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1812.5232643684248, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 64.7329737274437429, 0, -1812.5232643684248, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -17.2621263273183314, 0, 388.397842364662457, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.392321052893598442, 0, -8.63106316365916572, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 25/2, mj = -19/2 + -0.141689713908309089, 0, 0, 6.23434741196559994, 0, 3.11717370598279997, 0, 0, 0, 0, -23.3788027948709998, 0, -140.272816769225999, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 654.606478256387993, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 23.3788027948709998, 0, -654.606478256387993, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -6.23434741196559994, 0, 140.272816769225999, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.141689713908309089, 0, -3.11717370598279997, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -3.11717370598279997, 0, 0, 0, 0, 109.101079709397999, 0, 20.7811580398853331, 0, 0, 0, 0, 0, 0, -280.545633538451997, 0, -748.121689435871992, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -130.921295651277599, 0, 2618.42591302555197, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 233.788027948709998, 0, -1745.61727535036798, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -28.0545633538451997, 0, 187.030422358967998, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 25/2, mj = -17/2 + 0, 0, -1.32916733424081186, 0, 0, 0, 0, 46.5208566984284153, 0, 8.86111556160541243, 0, 0, 0, 0, 0, 0, -119.625060081673068, 0, -319.000160217794847, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -55.8250280381140983, 0, 1116.50056076228197, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 99.6875500680608898, 0, -744.333707174854644, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -11.9625060081673068, 0, 79.7500400544487119, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.332291833560202966, 0, 0, -8.63958767256527712, 0, -13.2916733424081186, 0, 0, 0, 0, 4.98437750340304449, 0, 358.875180245019203, 0, 39.8750200272243559, 0, 0, 0, 0, 0, 0, 27.9125140190570492, 0, -558.250280381140983, 0, -1116.50056076228197, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 4.98437750340304449, 0, -558.250280381140983, 0, 2791.25140190570492, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -8.63958767256527712, 0, 358.875180245019203, 0, -1116.50056076228197, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.332291833560202966, 0, -13.2916733424081186, 0, 39.8750200272243559, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 25/2, mj = -15/2 + 0.16214181230580196, 0, 0, -4.21568711995085096, 0, -6.48567249223207841, 0, 0, 0, 0, 2.4321271845870294, 0, 175.113157290266117, 0, 19.4570174766962352, 0, 0, 0, 0, 0, 0, 13.6199122336873647, 0, -272.398244673747293, 0, -544.796489347494586, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.4321271845870294, 0, -272.398244673747293, 0, 1361.99122336873647, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -4.21568711995085096, 0, 175.113157290266117, 0, -544.796489347494586, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.16214181230580196, 0, -6.48567249223207841, 0, 19.4570174766962352, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 3.2428362461160392, 0, 0, 0, 0, -61.6138886762047449, 0, -38.9140349533924704, 0, 0, 0, 0, 0, 0, -19.4570174766962352, 0, 778.280699067849409, 0, 62.2624559254279527, 0, 0, 0, 0, 0, 0, 0, 0, 136.199122336873647, 0, -544.796489347494586, 0, -1307.51157443398701, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 68.0995611684368233, 0, -1089.59297869498917, 0, 2179.18595738997834, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -22.6998537228122744, 0, 272.398244673747293, 0, -435.837191477995669, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 25/2, mj = -13/2 + 0, 0, 1.77617456229312929, 0, 0, 0, 0, -33.7473166835694566, 0, -21.3140947475175515, 0, 0, 0, 0, 0, 0, -10.6570473737587758, 0, 426.281894950351031, 0, 34.1025515960280824, 0, 0, 0, 0, 0, 0, 0, 0, 74.5993316163114303, 0, -298.397326465245721, 0, -716.153583516589731, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 37.2996658081557152, 0, -596.794652930491443, 0, 1193.58930586098289, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -12.4332219360519051, 0, 149.198663232622861, 0, -238.717861172196577, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.296029093715521549, 0, 0, 3.55234912458625859, 0, 15.9855710606381636, 0, 0, 0, 0, 7.99278553031908182, 0, -207.812423788296127, 0, -85.2563789900702061, 0, 0, 0, 0, 0, 0, 0, 0, -223.797994848934291, 0, 1193.58930586098289, 0, 79.5726203907321924, 0, 0, 0, 0, 0, 0, 0, 0, -7.99278553031908182, 0, 223.797994848934291, 0, 0, 0, -1193.58930586098289, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -3.55234912458625859, 0, 207.812423788296127, 0, -1193.58930586098289, 0, 1193.58930586098289, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.296029093715521549, 0, -15.9855710606381636, 0, 85.2563789900702061, 0, -79.5726203907321924, 0, 0, 0, 0, 0, 0, - // j = 25/2, mj = -11/2 + -0.179682844900943126, 0, 0, 2.15619413881131751, 0, 9.7028736246509288, 0, 0, 0, 0, 4.8514368123254644, 0, -126.137357120462074, 0, -51.7486593314716203, 0, 0, 0, 0, 0, 0, 0, 0, -135.840230745113003, 0, 724.481230640602684, 0, 48.2987487093735122, 0, 0, 0, 0, 0, 0, 0, 0, -4.8514368123254644, 0, 135.840230745113003, 0, 0, 0, -724.481230640602684, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.15619413881131751, 0, 126.137357120462074, 0, -724.481230640602684, 0, 724.481230640602684, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.179682844900943126, 0, -9.7028736246509288, 0, 51.7486593314716203, 0, -48.2987487093735122, 0, 0, 0, 0, 0, 0, 0, 0, -3.23429120821697627, 0, 0, 0, 0, 22.6400384575188339, 0, 51.7486593314716203, 0, 0, 0, 0, 0, 0, 71.1544065807734779, 0, -413.989274651772962, 0, -144.896246128120537, 0, 0, 0, 0, 0, 0, 0, 0, 45.2800769150376677, 0, -724.481230640602684, 0, 1304.06621515308483, 0, 82.7978549303545924, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -16.1714560410848813, 0, 0, 0, 724.481230640602684, 0, -827.978549303545924, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -16.1714560410848813, 0, 258.743296657358101, 0, -724.481230640602684, 0, 413.989274651772962, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 25/2, mj = -9/2 + 0, 0, -2.15619413881131751, 0, 0, 0, 0, 15.0933589716792226, 0, 34.4991062209810802, 0, 0, 0, 0, 0, 0, 47.4362710538489852, 0, -275.992849767848641, 0, -96.5974974187470245, 0, 0, 0, 0, 0, 0, 0, 0, 30.1867179433584452, 0, -482.987487093735122, 0, 869.37747676872322, 0, 55.1985699535697283, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -10.7809706940565876, 0, 0, 0, 482.987487093735122, 0, -551.985699535697283, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -10.7809706940565876, 0, 172.495531104905401, 0, -482.987487093735122, 0, 275.992849767848641, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.269524267351414689, 0, 0, -0.539048534702829378, 0, -17.2495531104905401, 0, 0, 0, 0, -4.58191254497404971, 0, 51.7486593314716203, 0, 120.746871773433781, 0, 0, 0, 0, 0, 0, -7.54667948583961129, 0, 241.493743546867561, 0, -482.987487093735122, 0, -193.194994837494049, 0, 0, 0, 0, 0, 0, 0, 0, -4.58191254497404971, 0, 241.493743546867561, 0, -1207.46871773433781, 0, 965.974974187470245, 0, 68.9982124419621604, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.539048534702829378, 0, 51.7486593314716203, 0, -482.987487093735122, 0, 965.974974187470245, 0, -413.989274651772962, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.269524267351414689, 0, -17.2495531104905401, 0, 120.746871773433781, 0, -193.194994837494049, 0, 68.9982124419621604, 0, 0, 0, 0, - // j = 25/2, mj = -7/2 + 0.196107709933605223, 0, 0, -0.392215419867210446, 0, -12.5508934357507343, 0, 0, 0, 0, -3.33383106887128879, 0, 37.6526803072522028, 0, 87.8562540502551398, 0, 0, 0, 0, 0, 0, -5.49101587814094624, 0, 175.71250810051028, 0, -351.425016201020559, 0, -140.570006480408224, 0, 0, 0, 0, 0, 0, 0, 0, -3.33383106887128879, 0, 175.71250810051028, 0, -878.562540502551398, 0, 702.850032402041119, 0, 50.203573743002937, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.392215419867210446, 0, 37.6526803072522028, 0, -351.425016201020559, 0, 702.850032402041119, 0, -301.221442458017622, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.196107709933605223, 0, -12.5508934357507343, 0, 87.8562540502551398, 0, -140.570006480408224, 0, 50.203573743002937, 0, 0, 0, 0, 0, 0, 3.13772335893768356, 0, 0, 0, 0, 3.13772335893768356, 0, -58.5708360335034265, 0, 0, 0, 0, 0, 0, -18.8263401536261014, 0, 0, 0, 210.855009720612336, 0, 0, 0, 0, 0, 0, 0, 0, -43.9281270251275699, 0, 351.425016201020559, 0, -210.855009720612336, 0, -200.814294972011748, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -34.5149569483145192, 0, 468.566688268027412, 0, -1054.27504860306168, 0, 401.628589944023496, 0, 44.6253988826692774, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -9.41317007681305069, 0, 175.71250810051028, 0, -632.565029161837007, 0, 602.442884916035244, 0, -133.876196648007832, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 25/2, mj = -5/2 + 0, 0, 2.48058812043928146, 0, 0, 0, 0, 2.48058812043928146, 0, -46.3043115815332539, 0, 0, 0, 0, 0, 0, -14.8835287226356887, 0, 0, 0, 166.695521693519714, 0, 0, 0, 0, 0, 0, 0, 0, -34.7282336861499404, 0, 277.825869489199523, 0, -166.695521693519714, 0, -158.757639708114013, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -27.286469324832096, 0, 370.434492652266031, 0, -833.47760846759857, 0, 317.515279416228027, 0, 35.279475490692003, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -7.44176436131784437, 0, 138.912934744599762, 0, -500.086565080559142, 0, 476.27291912434204, 0, -105.838426472076009, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.248058812043928146, 0, 0, -0.992235248175712583, 0, 17.3641168430749702, 0, 0, 0, 0, -1.24029406021964073, 0, 52.0923505292249106, 0, -138.912934744599762, 0, 0, 0, 0, 0, 0, 0, 0, 34.7282336861499404, 0, -277.825869489199523, 0, 277.825869489199523, 0, 0, 0, 0, 0, 0, 0, 0, 1.24029406021964073, 0, -34.7282336861499404, 0, 0, 0, 277.825869489199523, 0, -158.757639708114013, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.992235248175712583, 0, -52.0923505292249106, 0, 277.825869489199523, 0, -277.825869489199523, 0, 0, 0, 21.1676852944152018, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.248058812043928146, 0, -17.3641168430749702, 0, 138.912934744599762, 0, -277.825869489199523, 0, 158.757639708114013, 0, -21.1676852944152018, 0, 0, - // j = 25/2, mj = -3/2 + -0.212424875592775713, 0, 0, -0.849699502371102853, 0, 14.8697412914942999, 0, 0, 0, 0, -1.06212437796387857, 0, 44.6092238744828998, 0, -118.957930331954399, 0, 0, 0, 0, 0, 0, 0, 0, 29.7394825829885999, 0, -237.915860663908799, 0, 237.915860663908799, 0, 0, 0, 0, 0, 0, 0, 0, 1.06212437796387857, 0, -29.7394825829885999, 0, 0, 0, 237.915860663908799, 0, -135.951920379376457, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.849699502371102853, 0, -44.6092238744828998, 0, 237.915860663908799, 0, -237.915860663908799, 0, 0, 0, 18.1269227172501942, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.212424875592775713, 0, -14.8697412914942999, 0, 118.957930331954399, 0, -237.915860663908799, 0, 135.951920379376457, 0, -18.1269227172501942, 0, 0, 0, 0, -2.97394825829885999, 0, 0, 0, 0, -14.8697412914942999, 0, 59.4789651659771997, 0, 0, 0, 0, 0, 0, -29.7394825829885999, 0, 237.915860663908799, 0, -237.915860663908799, 0, 0, 0, 0, 0, 0, 0, 0, -29.7394825829885999, 0, 356.873790995863198, 0, -713.747581991726397, 0, 271.903840758752913, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -14.8697412914942999, 0, 237.915860663908799, 0, -713.747581991726397, 0, 543.807681517505826, 0, -90.634613586250971, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.97394825829885999, 0, 59.4789651659771997, 0, -237.915860663908799, 0, 271.903840758752913, 0, -90.634613586250971, 0, 6.59160826081825244, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 25/2, mj = -1/2 + 0, 0, -2.7533410732166562, 0, 0, 0, 0, -13.766705366083281, 0, 55.066821464333124, 0, 0, 0, 0, 0, 0, -27.533410732166562, 0, 220.267285857332496, 0, -220.267285857332496, 0, 0, 0, 0, 0, 0, 0, 0, -27.533410732166562, 0, 330.400928785998744, 0, -660.801857571997488, 0, 251.734040979808567, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -13.766705366083281, 0, 220.267285857332496, 0, -660.801857571997488, 0, 503.468081959617133, 0, -83.9113469932695222, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.7533410732166562, 0, 55.066821464333124, 0, -220.267285857332496, 0, 251.734040979808567, 0, -83.9113469932695222, 0, 6.10264341769232889, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.22944508943472135, 0, 0, 1.3766705366083281, 0, -16.5200464392999372, 0, 0, 0, 0, 3.44167634152082025, 0, -82.6002321964996859, 0, 137.66705366083281, 0, 0, 0, 0, 0, 0, 4.588901788694427, 0, -165.200464392999372, 0, 550.66821464333124, 0, -293.689714476443328, 0, 0, 0, 0, 0, 0, 0, 0, 3.44167634152082025, 0, -165.200464392999372, 0, 826.002321964996859, 0, -881.069143429329983, 0, 188.800530734856425, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.3766705366083281, 0, -82.6002321964996859, 0, 550.66821464333124, 0, -881.069143429329983, 0, 377.60106146971285, 0, -33.5645387973078089, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.22944508943472135, 0, -16.5200464392999372, 0, 137.66705366083281, 0, -293.689714476443328, 0, 188.800530734856425, 0, -33.5645387973078089, 0, 1.01710723628205481, - // j = 25/2, mj = 1/2 + 0.22944508943472135, 0, 0, 1.3766705366083281, 0, -16.5200464392999372, 0, 0, 0, 0, 3.44167634152082025, 0, -82.6002321964996859, 0, 137.66705366083281, 0, 0, 0, 0, 0, 0, 4.588901788694427, 0, -165.200464392999372, 0, 550.66821464333124, 0, -293.689714476443328, 0, 0, 0, 0, 0, 0, 0, 0, 3.44167634152082025, 0, -165.200464392999372, 0, 826.002321964996859, 0, -881.069143429329983, 0, 188.800530734856425, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.3766705366083281, 0, -82.6002321964996859, 0, 550.66821464333124, 0, -881.069143429329983, 0, 377.60106146971285, 0, -33.5645387973078089, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.22944508943472135, 0, -16.5200464392999372, 0, 137.66705366083281, 0, -293.689714476443328, 0, 188.800530734856425, 0, -33.5645387973078089, 0, 1.01710723628205481, 0, 0, 2.7533410732166562, 0, 0, 0, 0, 13.766705366083281, 0, -55.066821464333124, 0, 0, 0, 0, 0, 0, 27.533410732166562, 0, -220.267285857332496, 0, 220.267285857332496, 0, 0, 0, 0, 0, 0, 0, 0, 27.533410732166562, 0, -330.400928785998744, 0, 660.801857571997488, 0, -251.734040979808567, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 13.766705366083281, 0, -220.267285857332496, 0, 660.801857571997488, 0, -503.468081959617133, 0, 83.9113469932695222, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.7533410732166562, 0, -55.066821464333124, 0, 220.267285857332496, 0, -251.734040979808567, 0, 83.9113469932695222, 0, -6.10264341769232889, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 25/2, mj = 3/2 + 0, 0, 2.97394825829885999, 0, 0, 0, 0, 14.8697412914942999, 0, -59.4789651659771997, 0, 0, 0, 0, 0, 0, 29.7394825829885999, 0, -237.915860663908799, 0, 237.915860663908799, 0, 0, 0, 0, 0, 0, 0, 0, 29.7394825829885999, 0, -356.873790995863198, 0, 713.747581991726397, 0, -271.903840758752913, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 14.8697412914942999, 0, -237.915860663908799, 0, 713.747581991726397, 0, -543.807681517505826, 0, 90.634613586250971, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.97394825829885999, 0, -59.4789651659771997, 0, 237.915860663908799, 0, -271.903840758752913, 0, 90.634613586250971, 0, -6.59160826081825244, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.212424875592775713, 0, 0, -0.849699502371102853, 0, 14.8697412914942999, 0, 0, 0, 0, -1.06212437796387857, 0, 44.6092238744828998, 0, -118.957930331954399, 0, 0, 0, 0, 0, 0, 0, 0, 29.7394825829885999, 0, -237.915860663908799, 0, 237.915860663908799, 0, 0, 0, 0, 0, 0, 0, 0, 1.06212437796387857, 0, -29.7394825829885999, 0, 0, 0, 237.915860663908799, 0, -135.951920379376457, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.849699502371102853, 0, -44.6092238744828998, 0, 237.915860663908799, 0, -237.915860663908799, 0, 0, 0, 18.1269227172501942, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.212424875592775713, 0, -14.8697412914942999, 0, 118.957930331954399, 0, -237.915860663908799, 0, 135.951920379376457, 0, -18.1269227172501942, 0, 0, - // j = 25/2, mj = 5/2 + -0.248058812043928146, 0, 0, -0.992235248175712583, 0, 17.3641168430749702, 0, 0, 0, 0, -1.24029406021964073, 0, 52.0923505292249106, 0, -138.912934744599762, 0, 0, 0, 0, 0, 0, 0, 0, 34.7282336861499404, 0, -277.825869489199523, 0, 277.825869489199523, 0, 0, 0, 0, 0, 0, 0, 0, 1.24029406021964073, 0, -34.7282336861499404, 0, 0, 0, 277.825869489199523, 0, -158.757639708114013, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.992235248175712583, 0, -52.0923505292249106, 0, 277.825869489199523, 0, -277.825869489199523, 0, 0, 0, 21.1676852944152018, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.248058812043928146, 0, -17.3641168430749702, 0, 138.912934744599762, 0, -277.825869489199523, 0, 158.757639708114013, 0, -21.1676852944152018, 0, 0, 0, 0, -2.48058812043928146, 0, 0, 0, 0, -2.48058812043928146, 0, 46.3043115815332539, 0, 0, 0, 0, 0, 0, 14.8835287226356887, 0, 0, 0, -166.695521693519714, 0, 0, 0, 0, 0, 0, 0, 0, 34.7282336861499404, 0, -277.825869489199523, 0, 166.695521693519714, 0, 158.757639708114013, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 27.286469324832096, 0, -370.434492652266031, 0, 833.47760846759857, 0, -317.515279416228027, 0, -35.279475490692003, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 7.44176436131784437, 0, -138.912934744599762, 0, 500.086565080559142, 0, -476.27291912434204, 0, 105.838426472076009, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 25/2, mj = 7/2 + 0, 0, -3.13772335893768356, 0, 0, 0, 0, -3.13772335893768356, 0, 58.5708360335034265, 0, 0, 0, 0, 0, 0, 18.8263401536261014, 0, 0, 0, -210.855009720612336, 0, 0, 0, 0, 0, 0, 0, 0, 43.9281270251275699, 0, -351.425016201020559, 0, 210.855009720612336, 0, 200.814294972011748, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 34.5149569483145192, 0, -468.566688268027412, 0, 1054.27504860306168, 0, -401.628589944023496, 0, -44.6253988826692774, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 9.41317007681305069, 0, -175.71250810051028, 0, 632.565029161837007, 0, -602.442884916035244, 0, 133.876196648007832, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.196107709933605223, 0, 0, -0.392215419867210446, 0, -12.5508934357507343, 0, 0, 0, 0, -3.33383106887128879, 0, 37.6526803072522028, 0, 87.8562540502551398, 0, 0, 0, 0, 0, 0, -5.49101587814094624, 0, 175.71250810051028, 0, -351.425016201020559, 0, -140.570006480408224, 0, 0, 0, 0, 0, 0, 0, 0, -3.33383106887128879, 0, 175.71250810051028, 0, -878.562540502551398, 0, 702.850032402041119, 0, 50.203573743002937, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.392215419867210446, 0, 37.6526803072522028, 0, -351.425016201020559, 0, 702.850032402041119, 0, -301.221442458017622, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.196107709933605223, 0, -12.5508934357507343, 0, 87.8562540502551398, 0, -140.570006480408224, 0, 50.203573743002937, 0, 0, 0, 0, - // j = 25/2, mj = 9/2 + 0.269524267351414689, 0, 0, -0.539048534702829378, 0, -17.2495531104905401, 0, 0, 0, 0, -4.58191254497404971, 0, 51.7486593314716203, 0, 120.746871773433781, 0, 0, 0, 0, 0, 0, -7.54667948583961129, 0, 241.493743546867561, 0, -482.987487093735122, 0, -193.194994837494049, 0, 0, 0, 0, 0, 0, 0, 0, -4.58191254497404971, 0, 241.493743546867561, 0, -1207.46871773433781, 0, 965.974974187470245, 0, 68.9982124419621604, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.539048534702829378, 0, 51.7486593314716203, 0, -482.987487093735122, 0, 965.974974187470245, 0, -413.989274651772962, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.269524267351414689, 0, -17.2495531104905401, 0, 120.746871773433781, 0, -193.194994837494049, 0, 68.9982124419621604, 0, 0, 0, 0, 0, 0, 2.15619413881131751, 0, 0, 0, 0, -15.0933589716792226, 0, -34.4991062209810802, 0, 0, 0, 0, 0, 0, -47.4362710538489852, 0, 275.992849767848641, 0, 96.5974974187470245, 0, 0, 0, 0, 0, 0, 0, 0, -30.1867179433584452, 0, 482.987487093735122, 0, -869.37747676872322, 0, -55.1985699535697283, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 10.7809706940565876, 0, 0, 0, -482.987487093735122, 0, 551.985699535697283, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 10.7809706940565876, 0, -172.495531104905401, 0, 482.987487093735122, 0, -275.992849767848641, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 25/2, mj = 11/2 + 0, 0, 3.23429120821697627, 0, 0, 0, 0, -22.6400384575188339, 0, -51.7486593314716203, 0, 0, 0, 0, 0, 0, -71.1544065807734779, 0, 413.989274651772962, 0, 144.896246128120537, 0, 0, 0, 0, 0, 0, 0, 0, -45.2800769150376677, 0, 724.481230640602684, 0, -1304.06621515308483, 0, -82.7978549303545924, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 16.1714560410848813, 0, 0, 0, -724.481230640602684, 0, 827.978549303545924, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 16.1714560410848813, 0, -258.743296657358101, 0, 724.481230640602684, 0, -413.989274651772962, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.179682844900943126, 0, 0, 2.15619413881131751, 0, 9.7028736246509288, 0, 0, 0, 0, 4.8514368123254644, 0, -126.137357120462074, 0, -51.7486593314716203, 0, 0, 0, 0, 0, 0, 0, 0, -135.840230745113003, 0, 724.481230640602684, 0, 48.2987487093735122, 0, 0, 0, 0, 0, 0, 0, 0, -4.8514368123254644, 0, 135.840230745113003, 0, 0, 0, -724.481230640602684, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.15619413881131751, 0, 126.137357120462074, 0, -724.481230640602684, 0, 724.481230640602684, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.179682844900943126, 0, -9.7028736246509288, 0, 51.7486593314716203, 0, -48.2987487093735122, 0, 0, 0, 0, 0, 0, - // j = 25/2, mj = 13/2 + -0.296029093715521549, 0, 0, 3.55234912458625859, 0, 15.9855710606381636, 0, 0, 0, 0, 7.99278553031908182, 0, -207.812423788296127, 0, -85.2563789900702061, 0, 0, 0, 0, 0, 0, 0, 0, -223.797994848934291, 0, 1193.58930586098289, 0, 79.5726203907321924, 0, 0, 0, 0, 0, 0, 0, 0, -7.99278553031908182, 0, 223.797994848934291, 0, 0, 0, -1193.58930586098289, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -3.55234912458625859, 0, 207.812423788296127, 0, -1193.58930586098289, 0, 1193.58930586098289, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.296029093715521549, 0, -15.9855710606381636, 0, 85.2563789900702061, 0, -79.5726203907321924, 0, 0, 0, 0, 0, 0, 0, 0, -1.77617456229312929, 0, 0, 0, 0, 33.7473166835694566, 0, 21.3140947475175515, 0, 0, 0, 0, 0, 0, 10.6570473737587758, 0, -426.281894950351031, 0, -34.1025515960280824, 0, 0, 0, 0, 0, 0, 0, 0, -74.5993316163114303, 0, 298.397326465245721, 0, 716.153583516589731, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -37.2996658081557152, 0, 596.794652930491443, 0, -1193.58930586098289, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 12.4332219360519051, 0, -149.198663232622861, 0, 238.717861172196577, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 25/2, mj = 15/2 + 0, 0, -3.2428362461160392, 0, 0, 0, 0, 61.6138886762047449, 0, 38.9140349533924704, 0, 0, 0, 0, 0, 0, 19.4570174766962352, 0, -778.280699067849409, 0, -62.2624559254279527, 0, 0, 0, 0, 0, 0, 0, 0, -136.199122336873647, 0, 544.796489347494586, 0, 1307.51157443398701, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -68.0995611684368233, 0, 1089.59297869498917, 0, -2179.18595738997834, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 22.6998537228122744, 0, -272.398244673747293, 0, 435.837191477995669, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.16214181230580196, 0, 0, -4.21568711995085096, 0, -6.48567249223207841, 0, 0, 0, 0, 2.4321271845870294, 0, 175.113157290266117, 0, 19.4570174766962352, 0, 0, 0, 0, 0, 0, 13.6199122336873647, 0, -272.398244673747293, 0, -544.796489347494586, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.4321271845870294, 0, -272.398244673747293, 0, 1361.99122336873647, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -4.21568711995085096, 0, 175.113157290266117, 0, -544.796489347494586, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.16214181230580196, 0, -6.48567249223207841, 0, 19.4570174766962352, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 25/2, mj = 17/2 + 0.332291833560202966, 0, 0, -8.63958767256527712, 0, -13.2916733424081186, 0, 0, 0, 0, 4.98437750340304449, 0, 358.875180245019203, 0, 39.8750200272243559, 0, 0, 0, 0, 0, 0, 27.9125140190570492, 0, -558.250280381140983, 0, -1116.50056076228197, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 4.98437750340304449, 0, -558.250280381140983, 0, 2791.25140190570492, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -8.63958767256527712, 0, 358.875180245019203, 0, -1116.50056076228197, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.332291833560202966, 0, -13.2916733424081186, 0, 39.8750200272243559, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.32916733424081186, 0, 0, 0, 0, -46.5208566984284153, 0, -8.86111556160541243, 0, 0, 0, 0, 0, 0, 119.625060081673068, 0, 319.000160217794847, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 55.8250280381140983, 0, -1116.50056076228197, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -99.6875500680608898, 0, 744.333707174854644, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 11.9625060081673068, 0, -79.7500400544487119, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 25/2, mj = 19/2 + 0, 0, 3.11717370598279997, 0, 0, 0, 0, -109.101079709397999, 0, -20.7811580398853331, 0, 0, 0, 0, 0, 0, 280.545633538451997, 0, 748.121689435871992, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 130.921295651277599, 0, -2618.42591302555197, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -233.788027948709998, 0, 1745.61727535036798, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 28.0545633538451997, 0, -187.030422358967998, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.141689713908309089, 0, 0, 6.23434741196559994, 0, 3.11717370598279997, 0, 0, 0, 0, -23.3788027948709998, 0, -140.272816769225999, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 654.606478256387993, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 23.3788027948709998, 0, -654.606478256387993, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -6.23434741196559994, 0, 140.272816769225999, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.141689713908309089, 0, -3.11717370598279997, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 25/2, mj = 21/2 + -0.392321052893598442, 0, 0, 17.2621263273183314, 0, 8.63106316365916572, 0, 0, 0, 0, -64.7329737274437429, 0, -388.397842364662457, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1812.5232643684248, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 64.7329737274437429, 0, -1812.5232643684248, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -17.2621263273183314, 0, 388.397842364662457, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.392321052893598442, 0, -8.63106316365916572, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.784642105787196884, 0, 0, 0, 0, 43.1553158182958286, 0, 0, 0, 0, 0, 0, 0, 0, -258.931894909774972, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 362.50465287368496, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -129.465947454887486, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 8.63106316365916572, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 25/2, mj = 23/2 + 0, 0, -2.71807998596251762, 0, 0, 0, 0, 149.494399227938469, 0, 0, 0, 0, 0, 0, 0, 0, -896.966395367630815, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1255.75295351468314, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -448.483197683815407, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 29.8988798455876938, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.113253332748438234, 0, 0, -7.47471996139692346, 0, 0, 0, 0, 0, 0, 56.0603997104769259, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -104.646079459556928, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 56.0603997104769259, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -7.47471996139692346, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.113253332748438234, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 25/2, mj = 25/2 + 0.566266663742191171, 0, 0, -37.3735998069846173, 0, 0, 0, 0, 0, 0, 280.30199855238463, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -523.230397297784642, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 280.30199855238463, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -37.3735998069846173, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.566266663742191171, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, }; -/* - * Imaginary part of cartesian to spinor transformation - */ + static double g_trans_cart2jI[] = { 0, 0, 0, 0, - 0, // p1/2 + 0, 0.577350269189625764, 0, 0, @@ -11310,7 +11296,7 @@ static double g_trans_cart2jI[] = { 0, -0.577350269189625764, 0, - 0, // p3/2 + 0, 0, 0, 0, @@ -11334,7 +11320,7 @@ static double g_trans_cart2jI[] = { 0, 0, 0, - 0, // d3/2 + 0, 0.690988298942670958, 0, 0, @@ -11382,7 +11368,7 @@ static double g_trans_cart2jI[] = { 0, 0, 0, - 0, // d5/2 + 0, 0, 0, 0, @@ -11454,7 +11440,7 @@ static double g_trans_cart2jI[] = { 0, 0, 0, - 0, // f5/2 + 0, 1.158822606069568741, 0, 0, @@ -11574,7 +11560,7 @@ static double g_trans_cart2jI[] = { 0, 0, 0, - 0, // f7/2 + 0, 0, 0, 0, @@ -11734,922 +11720,922 @@ static double g_trans_cart2jI[] = { 0, 0, 0, - // g7/2, -7/2 + 0, 1.668895294531136358, 0, 0, 0, 0, -1.668895294531136358, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1.251671470898352269, 0, 0, 0, 0, 0, 0, 0.417223823632784089, 0, 0, 0, - // g7/2, -5/2 + 0, 0, 0, 0, 3.311611435151460063, 0, 0, 0, 0, 0, 0, -1.103870478383820021, 0, 0, 0, 0, 0.315391565252520006, 0, 0, 0, 0, 0.315391565252520006, 0, -1.892349391515120036, 0, 0, 0, 0, 0, 0, - // g7/2, -3/2 + 0, -0.546274215296039535, 0, 0, 0, 0, -0.546274215296039535, 0, 3.277645291776237211, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.819411322944059302, 0, 0, 0, 0, 0, 0, 0.819411322944059302, 0, -1.092548430592079070, 0, - // g7/2, -1/2 + 0, 0, 0, 0, -1.057855469152043038, 0, 0, 0, 0, 0, 0, -1.057855469152043038, 0, 1.410473958869390717, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // g7/2, 1/2 + 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.057855469152043038, 0, 0, 0, 0, 0, 0, 1.057855469152043038, 0, -1.410473958869390717, 0, - // g7/2, 3/2 + 0, 0, 0, 0, -0.819411322944059302, 0, 0, 0, 0, 0, 0, -0.819411322944059302, 0, 1.092548430592079070, 0, 0, -0.546274215296039535, 0, 0, 0, 0, -0.546274215296039535, 0, 3.277645291776237211, 0, 0, 0, 0, 0, 0, - // g7/2, 5/2 + 0, 0.315391565252520006, 0, 0, 0, 0, 0.315391565252520006, 0, -1.892349391515120036, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -3.311611435151460063, 0, 0, 0, 0, 0, 0, 1.103870478383820021, 0, 0, 0, - // g7/2, 7/2 + 0, 0, 0, 0, 1.251671470898352269, 0, 0, 0, 0, 0, 0, -0.417223823632784089, 0, 0, 0, 0, 1.668895294531136358, 0, 0, 0, 0, -1.668895294531136358, 0, 0, 0, 0, 0, 0, 0, 0, - // g9/2, -9/2 + 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1.770130769779930531, 0, 0, 0, 0, 1.770130769779930531, 0, 0, 0, 0, 0, 0, 0, 0, - // g9/2, -7/2 + 0, -0.590043589926643510, 0, 0, 0, 0, 0.590043589926643510, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -3.540261539559861062, 0, 0, 0, 0, 0, 0, 1.180087179853287020, 0, 0, 0, - // g9/2, -5/2 + 0, 0, 0, 0, -1.770130769779930531, 0, 0, 0, 0, 0, 0, 0.590043589926643510, 0, 0, 0, 0, 0.590043589926643510, 0, 0, 0, 0, 0.590043589926643510, 0, -3.540261539559861062, 0, 0, 0, 0, 0, 0, - // g9/2, -3/2 + 0, 0.386274202023189580, 0, 0, 0, 0, 0.386274202023189580, 0, -2.317645212139137482, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.158822606069568741, 0, 0, 0, 0, 0, 0, 1.158822606069568741, 0, -1.545096808092758321, 0, - // g9/2, -1/2 + 0, 0, 0, 0, 0.946174695757560018, 0, 0, 0, 0, 0, 0, 0.946174695757560018, 0, -1.261566261010080024, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // g9/2, 1/2 + 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.946174695757560018, 0, 0, 0, 0, 0, 0, 0.946174695757560018, 0, -1.261566261010080024, 0, - // g9/2, 3/2 + 0, 0, 0, 0, 1.158822606069568741, 0, 0, 0, 0, 0, 0, 1.158822606069568741, 0, -1.545096808092758321, 0, 0, -0.386274202023189580, 0, 0, 0, 0, -0.386274202023189580, 0, 2.317645212139137482, 0, 0, 0, 0, 0, 0, - // g9/2, 5/2 + 0, -0.590043589926643510, 0, 0, 0, 0, -0.590043589926643510, 0, 3.540261539559861062, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1.770130769779930531, 0, 0, 0, 0, 0, 0, 0.590043589926643510, 0, 0, 0, - // g9/2, 7/2 + 0, 0, 0, 0, -3.540261539559861062, 0, 0, 0, 0, 0, 0, 1.180087179853287020, 0, 0, 0, 0, 0.590043589926643510, 0, 0, 0, 0, -0.590043589926643510, 0, 0, 0, 0, 0, 0, 0, 0, - // g9/2, 9/2 + 0, 1.770130769779930531, 0, 0, 0, 0, -1.770130769779930531, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // h9/2, -9/2 + 0, 2.212663462224913163, 0, 0, 0, 0, -4.425326924449826327, 0, 0, 0, 0, 0, 0, 0, 0, 0.442532692444982632, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1.770130769779930531, 0, 0, 0, 0, 0, 0, 1.770130769779930531, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // h9/2, -7/2 + 0, 0, 0, 0, 5.310392309339791593, 0, 0, 0, 0, 0, 0, -5.310392309339791593, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.442532692444982632, 0, 0, 0, 0, 0.295021794963321755, 0, -3.540261539559861062, 0, 0, 0, 0, 0, 0, -0.147510897481660877, 0, 1.180087179853287020, 0, 0, 0, - // h9/2, -5/2 + 0, -0.885065384889965265, 0, 0, 0, 0, -0.590043589926643510, 0, 7.080523079119722124, 0, 0, 0, 0, 0, 0, 0.295021794963321755, 0, -2.360174359706574041, 0, 0, 0, 0, 0, 0, 0, 1.770130769779930531, 0, 0, 0, 0, 0, 0, 1.770130769779930531, 0, -3.540261539559861062, 0, 0, 0, 0, 0, 0, 0, - // h9/2, -3/2 + 0, 0, 0, 0, -2.703919414162327062, 0, 0, 0, 0, 0, 0, -2.703919414162327062, 0, 5.407838828324654124, 0, 0, 0, 0, 0, 0, 0, 0, -0.193137101011594790, 0, 0, 0, 0, -0.386274202023189580, 0, 2.317645212139137482, 0, 0, 0, 0, 0, 0, -0.193137101011594790, 0, 2.317645212139137482, 0, -1.545096808092758321, 0, - // h9/2, -1/2 + 0, 0.236543673939390004, 0, 0, 0, 0, 0.473087347878780009, 0, -2.838524087272680054, 0, 0, 0, 0, 0, 0, 0.236543673939390004, 0, -2.838524087272680054, 0, 1.892349391515120036, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // h9/2, 1/2 + 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.236543673939390004, 0, 0, 0, 0, -0.473087347878780009, 0, 2.838524087272680054, 0, 0, 0, 0, 0, 0, -0.236543673939390004, 0, 2.838524087272680054, 0, -1.892349391515120036, 0, - // h9/2, 3/2 + 0, 0.193137101011594790, 0, 0, 0, 0, 0.386274202023189580, 0, -2.317645212139137482, 0, 0, 0, 0, 0, 0, 0.193137101011594790, 0, -2.317645212139137482, 0, 1.545096808092758321, 0, 0, 0, 0, 0, -2.703919414162327062, 0, 0, 0, 0, 0, 0, -2.703919414162327062, 0, 5.407838828324654124, 0, 0, 0, 0, 0, 0, 0, - // h9/2, 5/2 + 0, 0, 0, 0, 1.770130769779930531, 0, 0, 0, 0, 0, 0, 1.770130769779930531, 0, -3.540261539559861062, 0, 0, 0, 0, 0, 0, 0, 0, 0.885065384889965265, 0, 0, 0, 0, 0.590043589926643510, 0, -7.080523079119722124, 0, 0, 0, 0, 0, 0, -0.295021794963321755, 0, 2.360174359706574041, 0, 0, 0, - // h9/2, 7/2 + 0, -0.442532692444982632, 0, 0, 0, 0, -0.295021794963321755, 0, 3.540261539559861062, 0, 0, 0, 0, 0, 0, 0.147510897481660877, 0, -1.180087179853287020, 0, 0, 0, 0, 0, 0, 0, 5.310392309339791593, 0, 0, 0, 0, 0, 0, -5.310392309339791593, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // h9/2, 9/2 + 0, 0, 0, 0, -1.770130769779930531, 0, 0, 0, 0, 0, 0, 1.770130769779930531, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.212663462224913163, 0, 0, 0, 0, 4.425326924449826327, 0, 0, 0, 0, 0, 0, 0, 0, -0.442532692444982632, 0, 0, 0, 0, 0, - // h11/2, -11/2 + 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.320661017204290803, 0, 0, 0, 0, 4.641322034408581606, 0, 0, 0, 0, 0, 0, 0, 0, -0.464132203440858160, 0, 0, 0, 0, 0, - // h11/2, -9/2 + 0, -0.699705623606466358, 0, 0, 0, 0, 1.399411247212932717, 0, 0, 0, 0, 0, 0, 0, 0, -0.139941124721293271, 0, 0, 0, 0, 0, 0, 0, 0, 0, -5.597644988851730871, 0, 0, 0, 0, 0, 0, 5.597644988851730871, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // h11/2, -7/2 + 0, 0, 0, 0, -2.503342941796704538, 0, 0, 0, 0, 0, 0, 2.503342941796704538, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.938753603173764201, 0, 0, 0, 0, 0.625835735449176134, 0, -7.510028825390113615, 0, 0, 0, 0, 0, 0, -0.312917867724588067, 0, 2.503342941796704538, 0, 0, 0, - // h11/2, -5/2 + 0, 0.541989645495103885, 0, 0, 0, 0, 0.361326430330069256, 0, -4.335917163960831083, 0, 0, 0, 0, 0, 0, -0.180663215165034628, 0, 1.445305721320277027, 0, 0, 0, 0, 0, 0, 0, 2.890611442640554055, 0, 0, 0, 0, 0, 0, 2.890611442640554055, 0, -5.781222885281108110, 0, 0, 0, 0, 0, 0, 0, - // h11/2, -3/2 + 0, 0, 0, 0, 2.043970952866564726, 0, 0, 0, 0, 0, 0, 2.043970952866564726, 0, -4.087941905733129453, 0, 0, 0, 0, 0, 0, 0, 0, -0.255496369108320590, 0, 0, 0, 0, -0.510992738216641181, 0, 3.065956429299847090, 0, 0, 0, 0, 0, 0, -0.255496369108320590, 0, 3.065956429299847090, 0, -2.043970952866564726, 0, - // h11/2, -1/2 + 0, -0.215933843419584674, 0, 0, 0, 0, -0.431867686839169349, 0, 2.591206121035016094, 0, 0, 0, 0, 0, 0, -0.215933843419584674, 0, 2.591206121035016094, 0, -1.727470747356677396, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // h11/2, 1/2 + 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.215933843419584674, 0, 0, 0, 0, -0.431867686839169349, 0, 2.591206121035016094, 0, 0, 0, 0, 0, 0, -0.215933843419584674, 0, 2.591206121035016094, 0, -1.727470747356677396, 0, - // h11/2, 3/2 + 0, -0.255496369108320590, 0, 0, 0, 0, -0.510992738216641181, 0, 3.065956429299847090, 0, 0, 0, 0, 0, 0, -0.255496369108320590, 0, 3.065956429299847090, 0, -2.043970952866564726, 0, 0, 0, 0, 0, -2.043970952866564726, 0, 0, 0, 0, 0, 0, -2.043970952866564726, 0, 4.087941905733129453, 0, 0, 0, 0, 0, 0, 0, - // h11/2, 5/2 + 0, 0, 0, 0, -2.890611442640554055, 0, 0, 0, 0, 0, 0, -2.890611442640554055, 0, 5.781222885281108110, 0, 0, 0, 0, 0, 0, 0, 0, 0.541989645495103885, 0, 0, 0, 0, 0.361326430330069256, 0, -4.335917163960831083, 0, 0, 0, 0, 0, 0, -0.180663215165034628, 0, 1.445305721320277027, 0, 0, 0, - // h11/2, 7/2 + 0, 0.938753603173764201, 0, 0, 0, 0, 0.625835735449176134, 0, -7.510028825390113615, 0, 0, 0, 0, 0, 0, -0.312917867724588067, 0, 2.503342941796704538, 0, 0, 0, 0, 0, 0, 0, 2.503342941796704538, 0, 0, 0, 0, 0, 0, -2.503342941796704538, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // h11/2, 9/2 + 0, 0, 0, 0, 5.597644988851730871, 0, 0, 0, 0, 0, 0, -5.597644988851730871, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.699705623606466358, 0, 0, 0, 0, 1.399411247212932717, 0, 0, 0, 0, 0, 0, 0, 0, -0.139941124721293271, 0, 0, 0, 0, 0, - // h11/2, 11/2 + 0, -2.320661017204290803, 0, 0, 0, 0, 4.641322034408581606, 0, 0, 0, 0, 0, 0, 0, 0, -0.464132203440858160, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - //i11/2,-11/2 + 0, 2.7847932206451498, 0, 0, 0, 0, -9.2826440688171665, 0, 0, 0, 0, 0, 0, 0, 0, 2.7847932206451498, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.3206610172042916, 0, 0, 0, 0, 0, 0, 4.6413220344085833, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.4641322034408583, 0, 0, 0, 0, 0, - //i11/2,-9/2 + 0, 0, 0, 0, 7.6967618596711320, 0, 0, 0, 0, 0, 0, -15.3935237193422640, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.5393523719342264, 0, 0, 0, 0, 0, 0, 0.5597644988851730, 0, 0, 0, 0, 0, 0, -5.5976449888517319, 0, 0, 0, 0, 0, 0, -0.5597644988851730, 0, 5.5976449888517319, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - //i11/2,-7/2 + 0, -1.2516714708983521, 0, 0, 0, 0, 0, 0, 12.5167147089835247, 0, 0, 0, 0, 0, 0, 1.2516714708983521, 0, -12.5167147089835247, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.8162608095212929, 0, 0, 0, 0, 0, 0, 1.8775072063475287, 0, -7.5100288253901146, 0, 0, 0, 0, 0, 0, 0, 0, -0.9387536031737643, 0, 2.5033429417967050, 0, 0, 0, - //i11/2,-5/2 + 0, 0, 0, 0, -4.8779068094559346, 0, 0, 0, 0, 0, 0, -3.2519378729706236, 0, 13.0077514918824946, 0, 0, 0, 0, 0, 0, 0, 0, 1.6259689364853118, 0, -4.3359171639608318, 0, 0, 0, 0, -0.3613264303300693, 0, 0, 0, 0, -0.7226528606601387, 0, 5.7812228852811094, 0, 0, 0, 0, 0, 0, -0.3613264303300693, 0, 5.7812228852811094, 0, -5.7812228852811094, 0, 0, 0, 0, 0, 0, 0, 0, - //i11/2,-3/2 + 0, 0.5109927382166413, 0, 0, 0, 0, 1.0219854764332825, 0, -8.1758838114662602, 0, 0, 0, 0, 0, 0, 0.5109927382166413, 0, -8.1758838114662602, 0, 8.1758838114662602, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1.2774818455416030, 0, 0, 0, 0, 0, 0, -2.5549636910832061, 0, 5.1099273821664122, 0, 0, 0, 0, 0, 0, 0, 0, -1.2774818455416030, 0, 5.1099273821664122, 0, -2.0439709528665646, 0, - //i11/2,-1/2 + 0, 0, 0, 0, 1.5115369039370925, 0, 0, 0, 0, 0, 0, 3.0230738078741850, 0, -6.0461476157483700, 0, 0, 0, 0, 0, 0, 0, 0, 1.5115369039370925, 0, -6.0461476157483700, 0, 2.4184590462993478, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - //i11/2,1/2 + 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1.5115369039370925, 0, 0, 0, 0, 0, 0, -3.0230738078741850, 0, 6.0461476157483700, 0, 0, 0, 0, 0, 0, 0, 0, -1.5115369039370925, 0, 6.0461476157483700, 0, -2.4184590462993478, 0, - //i11/2,3/2 + 0, 0, 0, 0, 1.2774818455416030, 0, 0, 0, 0, 0, 0, 2.5549636910832061, 0, -5.1099273821664122, 0, 0, 0, 0, 0, 0, 0, 0, 1.2774818455416030, 0, -5.1099273821664122, 0, 2.0439709528665646, 0, 0, 0.5109927382166413, 0, 0, 0, 0, 1.0219854764332825, 0, -8.1758838114662602, 0, 0, 0, 0, 0, 0, 0.5109927382166413, 0, -8.1758838114662602, 0, 8.1758838114662602, 0, 0, 0, 0, 0, 0, 0, 0, - //i11/2,5/2 + 0, -0.3613264303300693, 0, 0, 0, 0, -0.7226528606601387, 0, 5.7812228852811094, 0, 0, 0, 0, 0, 0, -0.3613264303300693, 0, 5.7812228852811094, 0, -5.7812228852811094, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 4.8779068094559346, 0, 0, 0, 0, 0, 0, 3.2519378729706236, 0, -13.0077514918824946, 0, 0, 0, 0, 0, 0, 0, 0, -1.6259689364853118, 0, 4.3359171639608318, 0, 0, 0, - //i11/2,7/2 + 0, 0, 0, 0, -2.8162608095212929, 0, 0, 0, 0, 0, 0, -1.8775072063475287, 0, 7.5100288253901146, 0, 0, 0, 0, 0, 0, 0, 0, 0.9387536031737643, 0, -2.5033429417967050, 0, 0, 0, 0, -1.2516714708983521, 0, 0, 0, 0, 0, 0, 12.5167147089835247, 0, 0, 0, 0, 0, 0, 1.2516714708983521, 0, -12.5167147089835247, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - //i11/2,9/2 + 0, 0.5597644988851730, 0, 0, 0, 0, 0, 0, -5.5976449888517319, 0, 0, 0, 0, 0, 0, -0.5597644988851730, 0, 5.5976449888517319, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -7.6967618596711320, 0, 0, 0, 0, 0, 0, 15.3935237193422640, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1.5393523719342264, 0, 0, 0, 0, 0, - //i11/2,11/2 + 0, 0, 0, 0, 2.3206610172042916, 0, 0, 0, 0, 0, 0, -4.6413220344085833, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.4641322034408583, 0, 0, 0, 0, 0, 0, 2.7847932206451498, 0, 0, 0, 0, -9.2826440688171665, 0, 0, 0, 0, 0, 0, 0, 0, 2.7847932206451498, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - //i13/2,-13/2 + 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.8985046814803979, 0, 0, 0, 0, 9.6616822716013271, 0, 0, 0, 0, 0, 0, 0, 0, -2.8985046814803979, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - //i13/2,-11/2 + 0, -0.8039005577884609, 0, 0, 0, 0, 2.6796685259615369, 0, 0, 0, 0, 0, 0, 0, 0, -0.8039005577884609, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -8.0390055778846108, 0, 0, 0, 0, 0, 0, 16.0780111557692216, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1.6078011155769223, 0, 0, 0, 0, 0, - //i13/2,-9/2 + 0, 0, 0, 0, -3.2819102842008516, 0, 0, 0, 0, 0, 0, 6.5638205684017032, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.6563820568401703, 0, 0, 0, 0, 0, 0, 1.3127641136803401, 0, 0, 0, 0, 0, 0, -13.1276411368034029, 0, 0, 0, 0, 0, 0, -1.3127641136803401, 0, 13.1276411368034029, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - //i13/2,-7/2 + 0, 0.6855686991966986, 0, 0, 0, 0, 0, 0, -6.8556869919669872, 0, 0, 0, 0, 0, 0, -0.6855686991966986, 0, 6.8556869919669872, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 5.1417652439752395, 0, 0, 0, 0, 0, 0, 3.4278434959834931, 0, -13.7113739839339726, 0, 0, 0, 0, 0, 0, 0, 0, -1.7139217479917466, 0, 4.5704579946446584, 0, 0, 0, - //i13/2,-5/2 + 0, 0, 0, 0, 3.2519378729706232, 0, 0, 0, 0, 0, 0, 2.1679585819804159, 0, -8.6718343279216636, 0, 0, 0, 0, 0, 0, 0, 0, -1.0839792909902080, 0, 2.8906114426405547, 0, 0, 0, 0, -0.5419896454951040, 0, 0, 0, 0, -1.0839792909902080, 0, 8.6718343279216636, 0, 0, 0, 0, 0, 0, -0.5419896454951040, 0, 8.6718343279216636, 0, -8.6718343279216636, 0, 0, 0, 0, 0, 0, 0, 0, - //i13/2,-3/2 + 0, -0.4039752301426884, 0, 0, 0, 0, -0.8079504602853768, 0, 6.4636036822830141, 0, 0, 0, 0, 0, 0, -0.4039752301426884, 0, 6.4636036822830141, 0, -6.4636036822830141, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1.6159009205707533, 0, 0, 0, 0, 0, 0, -3.2318018411415066, 0, 6.4636036822830132, 0, 0, 0, 0, 0, 0, 0, 0, -1.6159009205707533, 0, 6.4636036822830132, 0, -2.5854414729132049, 0, - //i13/2,-1/2 + 0, 0, 0, 0, -1.3994112472129328, 0, 0, 0, 0, 0, 0, -2.7988224944258655, 0, 5.5976449888517310, 0, 0, 0, 0, 0, 0, 0, 0, -1.3994112472129328, 0, 5.5976449888517310, 0, -2.2390579955406920, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - //i13/2,1/2 + 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1.3994112472129328, 0, 0, 0, 0, 0, 0, -2.7988224944258655, 0, 5.5976449888517310, 0, 0, 0, 0, 0, 0, 0, 0, -1.3994112472129328, 0, 5.5976449888517310, 0, -2.2390579955406920, 0, - //i13/2,3/2 + 0, 0, 0, 0, -1.6159009205707533, 0, 0, 0, 0, 0, 0, -3.2318018411415066, 0, 6.4636036822830132, 0, 0, 0, 0, 0, 0, 0, 0, -1.6159009205707533, 0, 6.4636036822830132, 0, -2.5854414729132049, 0, 0, 0.4039752301426884, 0, 0, 0, 0, 0.8079504602853768, 0, -6.4636036822830141, 0, 0, 0, 0, 0, 0, 0.4039752301426884, 0, -6.4636036822830141, 0, 6.4636036822830141, 0, 0, 0, 0, 0, 0, 0, 0, - //i13/2,5/2 + 0, 0.5419896454951040, 0, 0, 0, 0, 1.0839792909902080, 0, -8.6718343279216636, 0, 0, 0, 0, 0, 0, 0.5419896454951040, 0, -8.6718343279216636, 0, 8.6718343279216636, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 3.2519378729706232, 0, 0, 0, 0, 0, 0, 2.1679585819804159, 0, -8.6718343279216636, 0, 0, 0, 0, 0, 0, 0, 0, -1.0839792909902080, 0, 2.8906114426405547, 0, 0, 0, - //i13/2,7/2 + 0, 0, 0, 0, 5.1417652439752395, 0, 0, 0, 0, 0, 0, 3.4278434959834931, 0, -13.7113739839339726, 0, 0, 0, 0, 0, 0, 0, 0, -1.7139217479917466, 0, 4.5704579946446584, 0, 0, 0, 0, -0.6855686991966986, 0, 0, 0, 0, 0, 0, 6.8556869919669872, 0, 0, 0, 0, 0, 0, 0.6855686991966986, 0, -6.8556869919669872, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - //i13/2,9/2 + 0, -1.3127641136803401, 0, 0, 0, 0, 0, 0, 13.1276411368034029, 0, 0, 0, 0, 0, 0, 1.3127641136803401, 0, -13.1276411368034029, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -3.2819102842008516, 0, 0, 0, 0, 0, 0, 6.5638205684017032, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.6563820568401703, 0, 0, 0, 0, 0, - //i13/2,11/2 + 0, 0, 0, 0, -8.0390055778846108, 0, 0, 0, 0, 0, 0, 16.0780111557692216, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1.6078011155769223, 0, 0, 0, 0, 0, 0, 0.8039005577884609, 0, 0, 0, 0, -2.6796685259615369, 0, 0, 0, 0, 0, 0, 0, 0, 0.8039005577884609, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - //i13/2,13/2 + 0, 2.8985046814803979, 0, 0, 0, 0, -9.6616822716013271, 0, 0, 0, 0, 0, 0, 0, 0, 2.8985046814803979, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - 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//j15/2,-7/2 + 0, 0, 0, 0, 4.5475482864949495, 0, 0, 0, 0, 0, 0, 0, 0, -15.1584942883164988, 0, 0, 0, 0, 0, 0, 0, 0, -4.5475482864949495, 0, 15.1584942883164988, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.8526653037178029, 0, 0, 0, 0, -1.4211088395296716, 0, 17.0533060743560583, 0, 0, 0, 0, 0, 0, -0.2842217679059343, 0, 11.3688707162373710, 0, -22.7377414324747456, 0, 0, 0, 0, 0, 0, 0, 0, 0.2842217679059343, 0, -5.6844353581186855, 0, 7.5792471441582485, 0, 0, 0, - //j15/2,-5/2 + 0, -0.5748668304937213, 0, 0, 0, 0, -0.9581113841562022, 0, 11.4973366098744254, 0, 0, 0, 0, 0, 0, -0.1916222768312404, 0, 7.6648910732496169, 0, -15.3297821464992357, 0, 0, 0, 0, 0, 0, 0, 0, 0.1916222768312404, 0, -3.8324455366248085, 0, 5.1099273821664122, 0, 0, 0, 0, 0, 0, 0, -3.8324455366248107, 0, 0, 0, 0, 0, 0, -7.6648910732496214, 0, 20.4397095286656523, 0, 0, 0, 0, 0, 0, 0, 0, -3.8324455366248107, 0, 20.4397095286656523, 0, -12.2638257171993938, 0, 0, 0, 0, 0, 0, 0, 0, 0, - //j15/2,-3/2 + 0, 0, 0, 0, -2.9685995477189673, 0, 0, 0, 0, 0, 0, -5.9371990954379346, 0, 15.8325309211678249, 0, 0, 0, 0, 0, 0, 0, 0, -2.9685995477189673, 0, 15.8325309211678249, 0, -9.4995185527006960, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.2473832956432473, 0, 0, 0, 0, 0.7421498869297418, 0, -5.9371990954379337, 0, 0, 0, 0, 0, 0, 0.7421498869297418, 0, -11.8743981908758673, 0, 11.8743981908758673, 0, 0, 0, 0, 0, 0, 0, 0, 0.2473832956432473, 0, -5.9371990954379337, 0, 11.8743981908758673, 0, -3.1665061842335653, 0, - //j15/2,-1/2 + 0, 0.2181715595945335, 0, 0, 0, 0, 0.6545146787836006, 0, -5.2361174302688038, 0, 0, 0, 0, 0, 0, 0.6545146787836006, 0, -10.4722348605376077, 0, 10.4722348605376077, 0, 0, 0, 0, 0, 0, 0, 0, 0.2181715595945335, 0, -5.2361174302688038, 0, 10.4722348605376077, 0, -2.7925959628100294, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - //j15/2,1/2 + 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.2181715595945335, 0, 0, 0, 0, 0.6545146787836006, 0, -5.2361174302688038, 0, 0, 0, 0, 0, 0, 0.6545146787836006, 0, -10.4722348605376077, 0, 10.4722348605376077, 0, 0, 0, 0, 0, 0, 0, 0, 0.2181715595945335, 0, -5.2361174302688038, 0, 10.4722348605376077, 0, -2.7925959628100294, 0, - //j15/2,3/2 + 0, 0.2473832956432473, 0, 0, 0, 0, 0.7421498869297418, 0, -5.9371990954379337, 0, 0, 0, 0, 0, 0, 0.7421498869297418, 0, -11.8743981908758673, 0, 11.8743981908758673, 0, 0, 0, 0, 0, 0, 0, 0, 0.2473832956432473, 0, -5.9371990954379337, 0, 11.8743981908758673, 0, -3.1665061842335653, 0, 0, 0, 0, 0, 2.9685995477189673, 0, 0, 0, 0, 0, 0, 5.9371990954379346, 0, -15.8325309211678249, 0, 0, 0, 0, 0, 0, 0, 0, 2.9685995477189673, 0, -15.8325309211678249, 0, 9.4995185527006960, 0, 0, 0, 0, 0, 0, 0, 0, 0, - //j15/2,5/2 + 0, 0, 0, 0, 3.8324455366248107, 0, 0, 0, 0, 0, 0, 7.6648910732496214, 0, -20.4397095286656523, 0, 0, 0, 0, 0, 0, 0, 0, 3.8324455366248107, 0, -20.4397095286656523, 0, 12.2638257171993938, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.5748668304937213, 0, 0, 0, 0, -0.9581113841562022, 0, 11.4973366098744254, 0, 0, 0, 0, 0, 0, -0.1916222768312404, 0, 7.6648910732496169, 0, -15.3297821464992357, 0, 0, 0, 0, 0, 0, 0, 0, 0.1916222768312404, 0, -3.8324455366248085, 0, 5.1099273821664122, 0, 0, 0, - //j15/2,7/2 + 0, -0.8526653037178029, 0, 0, 0, 0, -1.4211088395296716, 0, 17.0533060743560583, 0, 0, 0, 0, 0, 0, -0.2842217679059343, 0, 11.3688707162373710, 0, -22.7377414324747456, 0, 0, 0, 0, 0, 0, 0, 0, 0.2842217679059343, 0, -5.6844353581186855, 0, 7.5792471441582485, 0, 0, 0, 0, 0, 0, 0, -4.5475482864949495, 0, 0, 0, 0, 0, 0, 0, 0, 15.1584942883164988, 0, 0, 0, 0, 0, 0, 0, 0, 4.5475482864949495, 0, -15.1584942883164988, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - //j15/2,9/2 + 0, 0, 0, 0, -7.8765846820820427, 0, 0, 0, 0, 0, 0, 0, 0, 26.2552822736068094, 0, 0, 0, 0, 0, 0, 0, 0, 7.8765846820820427, 0, -26.2552822736068094, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.8204775710502128, 0, 0, 0, 0, -0.8204775710502128, 0, -9.8457308526025535, 0, 0, 0, 0, 0, 0, -1.4768596278903832, 0, 19.6914617052051071, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.1640955142100426, 0, -1.9691461705205107, 0, 0, 0, 0, 0, - //j15/2,11/2 + 0, 1.7079602629797861, 0, 0, 0, 0, -1.7079602629797861, 0, -20.4955231557574322, 0, 0, 0, 0, 0, 0, -3.0743284733636154, 0, 40.9910463115148644, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.3415920525959572, 0, -4.0991046311514863, 0, 0, 0, 0, 0, 0, 0, 0, 0, 4.0991046311514854, 0, 0, 0, 0, 0, 0, -13.6636821038382852, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 4.0991046311514854, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - //j15/2,13/2 + 0, 0, 0, 0, 10.8452114520599796, 0, 0, 0, 0, 0, 0, -36.1507048401999356, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 10.8452114520599796, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.9037676210049984, 0, 0, 0, 0, 4.5188381050249919, 0, 0, 0, 0, 0, 0, 0, 0, -2.7113028630149949, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.1291096601435712, 0, 0, 0, 0, 0, 0, 0, - //j15/2,15/2 + 0, -3.5002769449938556, 0, 0, 0, 0, 17.5013847249692773, 0, 0, 0, 0, 0, 0, 0, 0, -10.5008308349815653, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.5000395635705508, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 15/2, mj = -15/2 + 0, 4.00031650856440531, 0, 0, 0, 0, -28.0022155599508372, 0, 0, 0, 0, 0, 0, 0, 0, 28.0022155599508372, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -4.00031650856440531, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -3.50027694499385465, 0, 0, 0, 0, 0, 0, 17.5013847249692732, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -10.5008308349815639, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.500039563570550664, 0, 0, 0, 0, 0, 0, 0, - // j = 15/2, mj = -13/2 + 0, 0, 0, 0, 13.5565143150749737, 0, 0, 0, 0, 0, 0, -67.7825715753748683, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 40.669542945224921, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1.93664490215356767, 0, 0, 0, 0, 0, 0, 0, 0, 0.774657960861427067, 0, 0, 0, 0, -1.80753524200999649, 0, -10.8452114520599789, 0, 0, 0, 0, 0, 0, -1.80753524200999649, 0, 36.1507048401999298, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.774657960861427067, 0, -10.8452114520599789, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 15/2, mj = -11/2 + 0, -2.04955231557574297, 0, 0, 0, 0, 4.78228873634340025, 0, 28.6937324180604015, 0, 0, 0, 0, 0, 0, 4.78228873634340025, 0, -95.6457747268680051, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.04955231557574297, 0, 28.6937324180604015, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 5.12388078893935741, 0, 0, 0, 0, 0, 0, -5.12388078893935741, 0, -20.4955231557574297, 0, 0, 0, 0, 0, 0, 0, 0, -9.22298542009084335, 0, 40.9910463115148593, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.02477615778787148, 0, -4.09910463115148593, 0, 0, 0, 0, 0, - // j = 15/2, mj = -9/2 + 0, 0, 0, 0, -10.6662084236527642, 0, 0, 0, 0, 0, 0, 10.6662084236527642, 0, 42.6648336946110567, 0, 0, 0, 0, 0, 0, 0, 0, 19.1991751625749755, 0, -85.3296673892221134, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.13324168473055283, 0, 8.53296673892221134, 0, 0, 0, 0, 0, 0, -0.656382056840170103, 0, 0, 0, 0, -0.656382056840170103, 0, 15.7531693641640825, 0, 0, 0, 0, 0, 0, 0.656382056840170103, 0, 0, 0, -26.2552822736068041, 0, 0, 0, 0, 0, 0, 0, 0, 0.656382056840170103, 0, -15.7531693641640825, 0, 26.2552822736068041, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 15/2, mj = -7/2 + 0, 1.13688707162373734, 0, 0, 0, 0, 1.13688707162373734, 0, -27.2852897189696963, 0, 0, 0, 0, 0, 0, -1.13688707162373734, 0, 0, 0, 45.4754828649494938, 0, 0, 0, 0, 0, 0, 0, 0, -1.13688707162373734, 0, 27.2852897189696963, 0, -45.4754828649494938, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -4.26332651858901504, 0, 0, 0, 0, 0, 0, -7.1055441976483584, 0, 28.4221767905934336, 0, 0, 0, 0, 0, 0, 0, 0, -1.42110883952967168, 0, 18.9481178603956224, 0, -22.7377414324747469, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.42110883952967168, 0, -9.47405893019781121, 0, 7.57924714415824896, 0, 0, 0, - // j = 15/2, mj = -5/2 + 0, 0, 0, 0, 6.32353513543093462, 0, 0, 0, 0, 0, 0, 10.5392252257182244, 0, -42.1569009028728975, 0, 0, 0, 0, 0, 0, 0, 0, 2.10784504514364487, 0, -28.104600601915265, 0, 33.725520722298318, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.10784504514364487, 0, 14.0523003009576325, 0, -11.241840240766106, 0, 0, 0, 0, 0.383244553662480886, 0, 0, 0, 0, 1.14973366098744266, 0, -11.4973366098744266, 0, 0, 0, 0, 0, 0, 1.14973366098744266, 0, -22.9946732197488532, 0, 30.6595642929984709, 0, 0, 0, 0, 0, 0, 0, 0, 0.383244553662480886, 0, -11.4973366098744266, 0, 30.6595642929984709, 0, -12.2638257171993884, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 15/2, mj = -3/2 + 0, -0.49476659128649439, 0, 0, 0, 0, -1.48429977385948317, 0, 14.8429977385948317, 0, 0, 0, 0, 0, 0, -1.48429977385948317, 0, 29.6859954771896634, 0, -39.5813273029195512, 0, 0, 0, 0, 0, 0, 0, 0, -0.49476659128649439, 0, 14.8429977385948317, 0, -39.5813273029195512, 0, 15.8325309211678205, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.73168306950273036, 0, 0, 0, 0, 0, 0, 5.19504920850819109, 0, -13.8534645560218429, 0, 0, 0, 0, 0, 0, 0, 0, 5.19504920850819109, 0, -27.7069291120436858, 0, 16.6241574672262115, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.73168306950273036, 0, -13.8534645560218429, 0, 16.6241574672262115, 0, -3.16650618423356409, 0, - // j = 15/2, mj = -1/2 + 0, 0, 0, 0, -1.96354403635080146, 0, 0, 0, 0, 0, 0, -5.89063210905240439, 0, 15.7083522908064117, 0, 0, 0, 0, 0, 0, 0, 0, -5.89063210905240439, 0, 31.4167045816128234, 0, -18.850022748967694, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1.96354403635080146, 0, 15.7083522908064117, 0, -18.850022748967694, 0, 3.5904805236128941, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 15/2, mj = 1/2 + 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.96354403635080146, 0, 0, 0, 0, 0, 0, 5.89063210905240439, 0, -15.7083522908064117, 0, 0, 0, 0, 0, 0, 0, 0, 5.89063210905240439, 0, -31.4167045816128234, 0, 18.850022748967694, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.96354403635080146, 0, -15.7083522908064117, 0, 18.850022748967694, 0, -3.5904805236128941, 0, - // j = 15/2, mj = 3/2 + 0, 0, 0, 0, -1.73168306950273036, 0, 0, 0, 0, 0, 0, -5.19504920850819109, 0, 13.8534645560218429, 0, 0, 0, 0, 0, 0, 0, 0, -5.19504920850819109, 0, 27.7069291120436858, 0, -16.6241574672262115, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1.73168306950273036, 0, 13.8534645560218429, 0, -16.6241574672262115, 0, 3.16650618423356409, 0, 0, -0.49476659128649439, 0, 0, 0, 0, -1.48429977385948317, 0, 14.8429977385948317, 0, 0, 0, 0, 0, 0, -1.48429977385948317, 0, 29.6859954771896634, 0, -39.5813273029195512, 0, 0, 0, 0, 0, 0, 0, 0, -0.49476659128649439, 0, 14.8429977385948317, 0, -39.5813273029195512, 0, 15.8325309211678205, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 15/2, mj = 5/2 + 0, 0.383244553662480886, 0, 0, 0, 0, 1.14973366098744266, 0, -11.4973366098744266, 0, 0, 0, 0, 0, 0, 1.14973366098744266, 0, -22.9946732197488532, 0, 30.6595642929984709, 0, 0, 0, 0, 0, 0, 0, 0, 0.383244553662480886, 0, -11.4973366098744266, 0, 30.6595642929984709, 0, -12.2638257171993884, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -6.32353513543093462, 0, 0, 0, 0, 0, 0, -10.5392252257182244, 0, 42.1569009028728975, 0, 0, 0, 0, 0, 0, 0, 0, -2.10784504514364487, 0, 28.104600601915265, 0, -33.725520722298318, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.10784504514364487, 0, -14.0523003009576325, 0, 11.241840240766106, 0, 0, 0, - // j = 15/2, mj = 7/2 + 0, 0, 0, 0, 4.26332651858901504, 0, 0, 0, 0, 0, 0, 7.1055441976483584, 0, -28.4221767905934336, 0, 0, 0, 0, 0, 0, 0, 0, 1.42110883952967168, 0, -18.9481178603956224, 0, 22.7377414324747469, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1.42110883952967168, 0, 9.47405893019781121, 0, -7.57924714415824896, 0, 0, 0, 0, 1.13688707162373734, 0, 0, 0, 0, 1.13688707162373734, 0, -27.2852897189696963, 0, 0, 0, 0, 0, 0, -1.13688707162373734, 0, 0, 0, 45.4754828649494938, 0, 0, 0, 0, 0, 0, 0, 0, -1.13688707162373734, 0, 27.2852897189696963, 0, -45.4754828649494938, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 15/2, mj = 9/2 + 0, -0.656382056840170103, 0, 0, 0, 0, -0.656382056840170103, 0, 15.7531693641640825, 0, 0, 0, 0, 0, 0, 0.656382056840170103, 0, 0, 0, -26.2552822736068041, 0, 0, 0, 0, 0, 0, 0, 0, 0.656382056840170103, 0, -15.7531693641640825, 0, 26.2552822736068041, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 10.6662084236527642, 0, 0, 0, 0, 0, 0, -10.6662084236527642, 0, -42.6648336946110567, 0, 0, 0, 0, 0, 0, 0, 0, -19.1991751625749755, 0, 85.3296673892221134, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.13324168473055283, 0, -8.53296673892221134, 0, 0, 0, 0, 0, - // j = 15/2, mj = 11/2 + 0, 0, 0, 0, -5.12388078893935741, 0, 0, 0, 0, 0, 0, 5.12388078893935741, 0, 20.4955231557574297, 0, 0, 0, 0, 0, 0, 0, 0, 9.22298542009084335, 0, -40.9910463115148593, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1.02477615778787148, 0, 4.09910463115148593, 0, 0, 0, 0, 0, 0, -2.04955231557574297, 0, 0, 0, 0, 4.78228873634340025, 0, 28.6937324180604015, 0, 0, 0, 0, 0, 0, 4.78228873634340025, 0, -95.6457747268680051, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.04955231557574297, 0, 28.6937324180604015, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 15/2, mj = 13/2 + 0, 0.774657960861427067, 0, 0, 0, 0, -1.80753524200999649, 0, -10.8452114520599789, 0, 0, 0, 0, 0, 0, -1.80753524200999649, 0, 36.1507048401999298, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.774657960861427067, 0, -10.8452114520599789, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -13.5565143150749737, 0, 0, 0, 0, 0, 0, 67.7825715753748683, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -40.669542945224921, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.93664490215356767, 0, 0, 0, 0, 0, 0, 0, - // j = 15/2, mj = 15/2 + 0, 0, 0, 0, 3.50027694499385465, 0, 0, 0, 0, 0, 0, -17.5013847249692732, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 10.5008308349815639, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.500039563570550664, 0, 0, 0, 0, 0, 0, 0, 0, 4.00031650856440531, 0, 0, 0, 0, -28.0022155599508372, 0, 0, 0, 0, 0, 0, 0, 0, 28.0022155599508372, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -4.00031650856440531, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 17/2, mj = -17/2 + 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -4.12343187517827448, 0, 0, 0, 0, 28.8640231262479213, 0, 0, 0, 0, 0, 0, 0, 0, -28.8640231262479213, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 4.12343187517827448, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 17/2, mj = -15/2 + 0, -1.00007912714110133, 0, 0, 0, 0, 7.0005538899877093, 0, 0, 0, 0, 0, 0, 0, 0, -7.0005538899877093, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.00007912714110133, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -14.0011077799754186, 0, 0, 0, 0, 0, 0, 70.005538899877093, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -42.0033233399262558, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.00015825428220266, 0, 0, 0, 0, 0, 0, 0, - // j = 17/2, mj = -13/2 + 0, 0, 0, 0, -4.95013912767217325, 0, 0, 0, 0, 0, 0, 24.7506956383608662, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -14.8504173830165197, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.707162732524596178, 0, 0, 0, 0, 0, 0, 0, 0, 2.12148819757378853, 0, 0, 0, 0, -4.95013912767217325, 0, -29.7008347660330395, 0, 0, 0, 0, 0, 0, -4.95013912767217325, 0, 99.002782553443465, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.12148819757378853, 0, -29.7008347660330395, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 17/2, mj = -11/2 + 0, 0.948758364647699116, 0, 0, 0, 0, -2.21376951751129794, 0, -13.2826171050677876, 0, 0, 0, 0, 0, 0, -2.21376951751129794, 0, 44.2753903502259587, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.948758364647699116, 0, -13.2826171050677876, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 11.0688475875564897, 0, 0, 0, 0, 0, 0, -11.0688475875564897, 0, -44.2753903502259587, 0, 0, 0, 0, 0, 0, 0, 0, -19.9239256576016814, 0, 88.5507807004519175, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.21376951751129794, 0, -8.85507807004519175, 0, 0, 0, 0, 0, - // j = 17/2, mj = -9/2 + 0, 0, 0, 0, 5.91654790557938008, 0, 0, 0, 0, 0, 0, -5.91654790557938008, 0, -23.6661916223175203, 0, 0, 0, 0, 0, 0, 0, 0, -10.6497862300428841, 0, 47.3323832446350406, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.18330958111587602, 0, -4.73323832446350406, 0, 0, 0, 0, 0, 0, -1.18330958111587602, 0, 0, 0, 0, -1.18330958111587602, 0, 28.3994299467810244, 0, 0, 0, 0, 0, 0, 1.18330958111587602, 0, 0, 0, -47.3323832446350406, 0, 0, 0, 0, 0, 0, 0, 0, 1.18330958111587602, 0, -28.3994299467810244, 0, 47.3323832446350406, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 17/2, mj = -7/2 + 0, -0.733857449152875582, 0, 0, 0, 0, -0.733857449152875582, 0, 17.612578779669014, 0, 0, 0, 0, 0, 0, 0.733857449152875582, 0, 0, 0, -29.3542979661150233, 0, 0, 0, 0, 0, 0, 0, 0, 0.733857449152875582, 0, -17.612578779669014, 0, 29.3542979661150233, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -6.60471704237588023, 0, 0, 0, 0, 0, 0, -11.0078617372931337, 0, 44.0314469491725349, 0, 0, 0, 0, 0, 0, 0, 0, -2.20157234745862674, 0, 29.3542979661150233, 0, -35.2251575593380279, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.20157234745862674, 0, -14.6771489830575116, 0, 11.7417191864460093, 0, 0, 0, - // j = 17/2, mj = -5/2 + 0, 0, 0, 0, -4.67024020848234288, 0, 0, 0, 0, 0, 0, -7.7837336808039048, 0, 31.1349347232156192, 0, 0, 0, 0, 0, 0, 0, 0, -1.55674673616078096, 0, 20.7566231488104128, 0, -24.9079477785724953, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.55674673616078096, 0, -10.3783115744052064, 0, 8.30264925952416512, 0, 0, 0, 0, 0.51891557872026032, 0, 0, 0, 0, 1.55674673616078096, 0, -15.5674673616078096, 0, 0, 0, 0, 0, 0, 1.55674673616078096, 0, -31.1349347232156192, 0, 41.5132462976208256, 0, 0, 0, 0, 0, 0, 0, 0, 0.51891557872026032, 0, -15.5674673616078096, 0, 41.5132462976208256, 0, -16.6052985190483302, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 17/2, mj = -3/2 + 0, 0.413951429393932508, 0, 0, 0, 0, 1.24185428818179752, 0, -12.4185428818179752, 0, 0, 0, 0, 0, 0, 1.24185428818179752, 0, -24.8370857636359505, 0, 33.1161143515146006, 0, 0, 0, 0, 0, 0, 0, 0, 0.413951429393932508, 0, -12.4185428818179752, 0, 33.1161143515146006, 0, -13.2464457406058403, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.06975714696966254, 0, 0, 0, 0, 0, 0, 6.20927144090898762, 0, -16.5580571757573003, 0, 0, 0, 0, 0, 0, 0, 0, 6.20927144090898762, 0, -33.1161143515146006, 0, 19.8696686109087604, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.06975714696966254, 0, -16.5580571757573003, 0, 19.8696686109087604, 0, -3.78469878303024007, 0, - // j = 17/2, mj = -1/2 + 0, 0, 0, 0, 1.85124707101607532, 0, 0, 0, 0, 0, 0, 5.55374121304822595, 0, -14.8099765681286025, 0, 0, 0, 0, 0, 0, 0, 0, 5.55374121304822595, 0, -29.6199531362572051, 0, 17.771971881754323, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.85124707101607532, 0, -14.8099765681286025, 0, 17.771971881754323, 0, -3.38513750128653772, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 17/2, mj = 1/2 + 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.85124707101607532, 0, 0, 0, 0, 0, 0, 5.55374121304822595, 0, -14.8099765681286025, 0, 0, 0, 0, 0, 0, 0, 0, 5.55374121304822595, 0, -29.6199531362572051, 0, 17.771971881754323, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.85124707101607532, 0, -14.8099765681286025, 0, 17.771971881754323, 0, -3.38513750128653772, 0, - // j = 17/2, mj = 3/2 + 0, 0, 0, 0, 2.06975714696966254, 0, 0, 0, 0, 0, 0, 6.20927144090898762, 0, -16.5580571757573003, 0, 0, 0, 0, 0, 0, 0, 0, 6.20927144090898762, 0, -33.1161143515146006, 0, 19.8696686109087604, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.06975714696966254, 0, -16.5580571757573003, 0, 19.8696686109087604, 0, -3.78469878303024007, 0, 0, -0.413951429393932508, 0, 0, 0, 0, -1.24185428818179752, 0, 12.4185428818179752, 0, 0, 0, 0, 0, 0, -1.24185428818179752, 0, 24.8370857636359505, 0, -33.1161143515146006, 0, 0, 0, 0, 0, 0, 0, 0, -0.413951429393932508, 0, 12.4185428818179752, 0, -33.1161143515146006, 0, 13.2464457406058403, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 17/2, mj = 5/2 + 0, -0.51891557872026032, 0, 0, 0, 0, -1.55674673616078096, 0, 15.5674673616078096, 0, 0, 0, 0, 0, 0, -1.55674673616078096, 0, 31.1349347232156192, 0, -41.5132462976208256, 0, 0, 0, 0, 0, 0, 0, 0, -0.51891557872026032, 0, 15.5674673616078096, 0, -41.5132462976208256, 0, 16.6052985190483302, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -4.67024020848234288, 0, 0, 0, 0, 0, 0, -7.7837336808039048, 0, 31.1349347232156192, 0, 0, 0, 0, 0, 0, 0, 0, -1.55674673616078096, 0, 20.7566231488104128, 0, -24.9079477785724953, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.55674673616078096, 0, -10.3783115744052064, 0, 8.30264925952416512, 0, 0, 0, - // j = 17/2, mj = 7/2 + 0, 0, 0, 0, -6.60471704237588023, 0, 0, 0, 0, 0, 0, -11.0078617372931337, 0, 44.0314469491725349, 0, 0, 0, 0, 0, 0, 0, 0, -2.20157234745862674, 0, 29.3542979661150233, 0, -35.2251575593380279, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.20157234745862674, 0, -14.6771489830575116, 0, 11.7417191864460093, 0, 0, 0, 0, 0.733857449152875582, 0, 0, 0, 0, 0.733857449152875582, 0, -17.612578779669014, 0, 0, 0, 0, 0, 0, -0.733857449152875582, 0, 0, 0, 29.3542979661150233, 0, 0, 0, 0, 0, 0, 0, 0, -0.733857449152875582, 0, 17.612578779669014, 0, -29.3542979661150233, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 17/2, mj = 9/2 + 0, 1.18330958111587602, 0, 0, 0, 0, 1.18330958111587602, 0, -28.3994299467810244, 0, 0, 0, 0, 0, 0, -1.18330958111587602, 0, 0, 0, 47.3323832446350406, 0, 0, 0, 0, 0, 0, 0, 0, -1.18330958111587602, 0, 28.3994299467810244, 0, -47.3323832446350406, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 5.91654790557938008, 0, 0, 0, 0, 0, 0, -5.91654790557938008, 0, -23.6661916223175203, 0, 0, 0, 0, 0, 0, 0, 0, -10.6497862300428841, 0, 47.3323832446350406, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.18330958111587602, 0, -4.73323832446350406, 0, 0, 0, 0, 0, - // j = 17/2, mj = 11/2 + 0, 0, 0, 0, 11.0688475875564897, 0, 0, 0, 0, 0, 0, -11.0688475875564897, 0, -44.2753903502259587, 0, 0, 0, 0, 0, 0, 0, 0, -19.9239256576016814, 0, 88.5507807004519175, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.21376951751129794, 0, -8.85507807004519175, 0, 0, 0, 0, 0, 0, -0.948758364647699116, 0, 0, 0, 0, 2.21376951751129794, 0, 13.2826171050677876, 0, 0, 0, 0, 0, 0, 2.21376951751129794, 0, -44.2753903502259587, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.948758364647699116, 0, 13.2826171050677876, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 17/2, mj = 13/2 + 0, -2.12148819757378853, 0, 0, 0, 0, 4.95013912767217325, 0, 29.7008347660330395, 0, 0, 0, 0, 0, 0, 4.95013912767217325, 0, -99.002782553443465, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.12148819757378853, 0, 29.7008347660330395, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -4.95013912767217325, 0, 0, 0, 0, 0, 0, 24.7506956383608662, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -14.8504173830165197, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.707162732524596178, 0, 0, 0, 0, 0, 0, 0, - // j = 17/2, mj = 15/2 + 0, 0, 0, 0, -14.0011077799754186, 0, 0, 0, 0, 0, 0, 70.005538899877093, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -42.0033233399262558, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.00015825428220266, 0, 0, 0, 0, 0, 0, 0, 0, 1.00007912714110133, 0, 0, 0, 0, -7.0005538899877093, 0, 0, 0, 0, 0, 0, 0, 0, 7.0005538899877093, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1.00007912714110133, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 17/2, mj = 17/2 + 0, 4.12343187517827448, 0, 0, 0, 0, -28.8640231262479213, 0, 0, 0, 0, 0, 0, 0, 0, 28.8640231262479213, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -4.12343187517827448, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 17/2, mj = -17/2 + 0, 4.63886085957555879, 0, 0, 0, 0, -43.296034689371882, 0, 0, 0, 0, 0, 0, 0, 0, 64.944052034057823, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -18.5554434383022352, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.51542898439728431, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -4.12343187517827448, 0, 0, 0, 0, 0, 0, 28.8640231262479213, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -28.8640231262479213, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 4.12343187517827448, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 17/2, mj = -15/2 + 0, 0, 0, 0, 17.0013451613987226, 0, 0, 0, 0, 0, 0, -119.009416129791058, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 119.009416129791058, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -17.0013451613987226, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.875069236248463662, 0, 0, 0, 0, -3.50027694499385465, 0, -14.0011077799754186, 0, 0, 0, 0, 0, 0, -1.75013847249692732, 0, 70.005538899877093, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.50019781785275332, 0, -42.0033233399262558, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.125009890892637666, 0, 2.00015825428220266, 0, 0, 0, 0, 0, 0, 0, - // j = 17/2, mj = -13/2 + 0, -2.47506956383608662, 0, 0, 0, 0, 9.9002782553443465, 0, 39.601113021377386, 0, 0, 0, 0, 0, 0, 4.95013912767217325, 0, -198.00556510688693, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -7.07162732524596178, 0, 118.803339064132158, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.353581366262298089, 0, -5.65730186019676943, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 6.3644645927213656, 0, 0, 0, 0, 0, 0, -14.8504173830165197, 0, -29.7008347660330395, 0, 0, 0, 0, 0, 0, 0, 0, -14.8504173830165197, 0, 99.002782553443465, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 6.3644645927213656, 0, -29.7008347660330395, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 17/2, mj = -11/2 + 0, 0, 0, 0, -14.2313754697154867, 0, 0, 0, 0, 0, 0, 33.2065427626694691, 0, 66.4130855253389381, 0, 0, 0, 0, 0, 0, 0, 0, 33.2065427626694691, 0, -221.376951751129794, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -14.2313754697154867, 0, 66.4130855253389381, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.790631970539749263, 0, 0, 0, 0, 0, 0, 22.1376951751129794, 0, 0, 0, 0, 0, 0, 2.21376951751129794, 0, -22.1376951751129794, 0, -44.2753903502259587, 0, 0, 0, 0, 0, 0, 0, 0, 1.26501115286359882, 0, -39.8478513152033629, 0, 88.5507807004519175, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.158126394107949853, 0, 4.42753903502259587, 0, -8.85507807004519175, 0, 0, 0, 0, 0, - // j = 17/2, mj = -9/2 + 0, 1.47913697639484502, 0, 0, 0, 0, 0, 0, -41.4158353390556606, 0, 0, 0, 0, 0, 0, -4.14158353390556606, 0, 41.4158353390556606, 0, 82.8316706781113211, 0, 0, 0, 0, 0, 0, 0, 0, -2.36661916223175203, 0, 74.548503610300189, 0, -165.663341356222642, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.295827395278969004, 0, -8.28316706781113211, 0, 16.5663341356222642, 0, 0, 0, 0, 0, 0, 0, 0, 0, -5.91654790557938008, 0, 0, 0, 0, 0, 0, -5.91654790557938008, 0, 47.3323832446350406, 0, 0, 0, 0, 0, 0, 0, 0, 5.91654790557938008, 0, 0, 0, -47.3323832446350406, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 5.91654790557938008, 0, -47.3323832446350406, 0, 47.3323832446350406, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 17/2, mj = -7/2 + 0, 0, 0, 0, 9.54014683898738256, 0, 0, 0, 0, 0, 0, 9.54014683898738256, 0, -76.3211747118990605, 0, 0, 0, 0, 0, 0, 0, 0, -9.54014683898738256, 0, 0, 0, 76.3211747118990605, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -9.54014683898738256, 0, 76.3211747118990605, 0, -76.3211747118990605, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.550393086864656686, 0, 0, 0, 0, 1.46771489830575116, 0, -19.8141511271276407, 0, 0, 0, 0, 0, 0, 1.10078617372931337, 0, -33.0235852118794012, 0, 66.0471704237588023, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -6.60471704237588023, 0, 44.0314469491725349, 0, -35.2251575593380279, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.183464362288218895, 0, 6.60471704237588023, 0, -22.0157234745862674, 0, 11.7417191864460093, 0, 0, 0, - // j = 17/2, mj = -5/2 + 0, -0.77837336808039048, 0, 0, 0, 0, -2.07566231488104128, 0, 28.0214412508940573, 0, 0, 0, 0, 0, 0, -1.55674673616078096, 0, 46.7024020848234288, 0, -93.4048041696468576, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 9.34048041696468576, 0, -62.2698694464312384, 0, 49.8158955571449907, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.25945778936013016, 0, -9.34048041696468576, 0, 31.1349347232156192, 0, -16.6052985190483302, 0, 0, 0, 0, 0, 0, 0, 3.63240905104182224, 0, 0, 0, 0, 0, 0, 10.8972271531254667, 0, -36.3240905104182224, 0, 0, 0, 0, 0, 0, 0, 0, 10.8972271531254667, 0, -72.6481810208364448, 0, 58.1185448166691558, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 3.63240905104182224, 0, -36.3240905104182224, 0, 58.1185448166691558, 0, -16.6052985190483302, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 17/2, mj = -3/2 + 0, 0, 0, 0, -4.55346572333325759, 0, 0, 0, 0, 0, 0, -13.6603971699997728, 0, 45.5346572333325759, 0, 0, 0, 0, 0, 0, 0, 0, -13.6603971699997728, 0, 91.0693144666651517, 0, -72.8554515733321214, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -4.55346572333325759, 0, 45.5346572333325759, 0, -72.8554515733321214, 0, 20.8158433066663204, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.206975714696966254, 0, 0, 0, 0, -0.827902858787865016, 0, 8.27902858787865016, 0, 0, 0, 0, 0, 0, -1.24185428818179752, 0, 24.8370857636359505, 0, -33.1161143515146006, 0, 0, 0, 0, 0, 0, 0, 0, -0.827902858787865016, 0, 24.8370857636359505, 0, -66.2322287030292013, 0, 26.4928914812116805, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.206975714696966254, 0, 8.27902858787865016, 0, -33.1161143515146006, 0, 26.4928914812116805, 0, -3.78469878303024007, 0, - // j = 17/2, mj = -1/2 + 0, 0.231405883877009415, 0, 0, 0, 0, 0.925623535508037658, 0, -9.25623535508037658, 0, 0, 0, 0, 0, 0, 1.38843530326205649, 0, -27.7687060652411297, 0, 37.0249414203215063, 0, 0, 0, 0, 0, 0, 0, 0, 0.925623535508037658, 0, -27.7687060652411297, 0, 74.0498828406430127, 0, -29.6199531362572051, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.231405883877009415, 0, -9.25623535508037658, 0, 37.0249414203215063, 0, -29.6199531362572051, 0, 4.23142187660817215, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 17/2, mj = 1/2 + 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.231405883877009415, 0, 0, 0, 0, -0.925623535508037658, 0, 9.25623535508037658, 0, 0, 0, 0, 0, 0, -1.38843530326205649, 0, 27.7687060652411297, 0, -37.0249414203215063, 0, 0, 0, 0, 0, 0, 0, 0, -0.925623535508037658, 0, 27.7687060652411297, 0, -74.0498828406430127, 0, 29.6199531362572051, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.231405883877009415, 0, 9.25623535508037658, 0, -37.0249414203215063, 0, 29.6199531362572051, 0, -4.23142187660817215, 0, - // j = 17/2, mj = 3/2 + 0, 0.206975714696966254, 0, 0, 0, 0, 0.827902858787865016, 0, -8.27902858787865016, 0, 0, 0, 0, 0, 0, 1.24185428818179752, 0, -24.8370857636359505, 0, 33.1161143515146006, 0, 0, 0, 0, 0, 0, 0, 0, 0.827902858787865016, 0, -24.8370857636359505, 0, 66.2322287030292013, 0, -26.4928914812116805, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.206975714696966254, 0, -8.27902858787865016, 0, 33.1161143515146006, 0, -26.4928914812116805, 0, 3.78469878303024007, 0, 0, 0, 0, 0, -4.55346572333325759, 0, 0, 0, 0, 0, 0, -13.6603971699997728, 0, 45.5346572333325759, 0, 0, 0, 0, 0, 0, 0, 0, -13.6603971699997728, 0, 91.0693144666651517, 0, -72.8554515733321214, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -4.55346572333325759, 0, 45.5346572333325759, 0, -72.8554515733321214, 0, 20.8158433066663204, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 17/2, mj = 5/2 + 0, 0, 0, 0, 3.63240905104182224, 0, 0, 0, 0, 0, 0, 10.8972271531254667, 0, -36.3240905104182224, 0, 0, 0, 0, 0, 0, 0, 0, 10.8972271531254667, 0, -72.6481810208364448, 0, 58.1185448166691558, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 3.63240905104182224, 0, -36.3240905104182224, 0, 58.1185448166691558, 0, -16.6052985190483302, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.77837336808039048, 0, 0, 0, 0, 2.07566231488104128, 0, -28.0214412508940573, 0, 0, 0, 0, 0, 0, 1.55674673616078096, 0, -46.7024020848234288, 0, 93.4048041696468576, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -9.34048041696468576, 0, 62.2698694464312384, 0, -49.8158955571449907, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.25945778936013016, 0, 9.34048041696468576, 0, -31.1349347232156192, 0, 16.6052985190483302, 0, 0, 0, - // j = 17/2, mj = 7/2 + 0, -0.550393086864656686, 0, 0, 0, 0, -1.46771489830575116, 0, 19.8141511271276407, 0, 0, 0, 0, 0, 0, -1.10078617372931337, 0, 33.0235852118794012, 0, -66.0471704237588023, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 6.60471704237588023, 0, -44.0314469491725349, 0, 35.2251575593380279, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.183464362288218895, 0, -6.60471704237588023, 0, 22.0157234745862674, 0, -11.7417191864460093, 0, 0, 0, 0, 0, 0, 0, 9.54014683898738256, 0, 0, 0, 0, 0, 0, 9.54014683898738256, 0, -76.3211747118990605, 0, 0, 0, 0, 0, 0, 0, 0, -9.54014683898738256, 0, 0, 0, 76.3211747118990605, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -9.54014683898738256, 0, 76.3211747118990605, 0, -76.3211747118990605, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 17/2, mj = 9/2 + 0, 0, 0, 0, -5.91654790557938008, 0, 0, 0, 0, 0, 0, -5.91654790557938008, 0, 47.3323832446350406, 0, 0, 0, 0, 0, 0, 0, 0, 5.91654790557938008, 0, 0, 0, -47.3323832446350406, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 5.91654790557938008, 0, -47.3323832446350406, 0, 47.3323832446350406, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1.47913697639484502, 0, 0, 0, 0, 0, 0, 41.4158353390556606, 0, 0, 0, 0, 0, 0, 4.14158353390556606, 0, -41.4158353390556606, 0, -82.8316706781113211, 0, 0, 0, 0, 0, 0, 0, 0, 2.36661916223175203, 0, -74.548503610300189, 0, 165.663341356222642, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.295827395278969004, 0, 8.28316706781113211, 0, -16.5663341356222642, 0, 0, 0, 0, 0, - // j = 17/2, mj = 11/2 + 0, 0.790631970539749263, 0, 0, 0, 0, 0, 0, -22.1376951751129794, 0, 0, 0, 0, 0, 0, -2.21376951751129794, 0, 22.1376951751129794, 0, 44.2753903502259587, 0, 0, 0, 0, 0, 0, 0, 0, -1.26501115286359882, 0, 39.8478513152033629, 0, -88.5507807004519175, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.158126394107949853, 0, -4.42753903502259587, 0, 8.85507807004519175, 0, 0, 0, 0, 0, 0, 0, 0, 0, -14.2313754697154867, 0, 0, 0, 0, 0, 0, 33.2065427626694691, 0, 66.4130855253389381, 0, 0, 0, 0, 0, 0, 0, 0, 33.2065427626694691, 0, -221.376951751129794, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -14.2313754697154867, 0, 66.4130855253389381, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 17/2, mj = 13/2 + 0, 0, 0, 0, 6.3644645927213656, 0, 0, 0, 0, 0, 0, -14.8504173830165197, 0, -29.7008347660330395, 0, 0, 0, 0, 0, 0, 0, 0, -14.8504173830165197, 0, 99.002782553443465, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 6.3644645927213656, 0, -29.7008347660330395, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.47506956383608662, 0, 0, 0, 0, -9.9002782553443465, 0, -39.601113021377386, 0, 0, 0, 0, 0, 0, -4.95013912767217325, 0, 198.00556510688693, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 7.07162732524596178, 0, -118.803339064132158, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.353581366262298089, 0, 5.65730186019676943, 0, 0, 0, 0, 0, 0, 0, - // j = 17/2, mj = 15/2 + 0, -0.875069236248463662, 0, 0, 0, 0, 3.50027694499385465, 0, 14.0011077799754186, 0, 0, 0, 0, 0, 0, 1.75013847249692732, 0, -70.005538899877093, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.50019781785275332, 0, 42.0033233399262558, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.125009890892637666, 0, -2.00015825428220266, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 17.0013451613987226, 0, 0, 0, 0, 0, 0, -119.009416129791058, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 119.009416129791058, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -17.0013451613987226, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 17/2, mj = 17/2 + 0, 0, 0, 0, -4.12343187517827448, 0, 0, 0, 0, 0, 0, 28.8640231262479213, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -28.8640231262479213, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 4.12343187517827448, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -4.63886085957555879, 0, 0, 0, 0, 43.296034689371882, 0, 0, 0, 0, 0, 0, 0, 0, -64.944052034057823, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 18.5554434383022352, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.51542898439728431, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 19/2, mj = -19/2 + 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -4.76597647343204622, 0, 0, 0, 0, 44.4824470853657647, 0, 0, 0, 0, 0, 0, 0, 0, -66.723670628048647, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 19.0639058937281849, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.52955294149244958, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 19/2, mj = -17/2 + 0, -1.0933899902622448, 0, 0, 0, 0, 10.2049732424476182, 0, 0, 0, 0, 0, 0, 0, 0, -15.3074598636714272, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 4.37355996104897921, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.121487776695804978, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -17.4942398441959169, 0, 0, 0, 0, 0, 0, 122.459678909371418, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -122.459678909371418, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 17.4942398441959169, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 19/2, mj = -15/2 + 0, 0, 0, 0, -5.83141328139863895, 0, 0, 0, 0, 0, 0, 40.8198929697904727, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -40.8198929697904727, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 5.83141328139863895, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.55124331061190454, 0, 0, 0, 0, -10.2049732424476182, 0, -40.8198929697904727, 0, 0, 0, 0, 0, 0, -5.10248662122380908, 0, 204.099464848952363, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 7.28926660174829869, 0, -122.459678909371418, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.364463330087414934, 0, 5.83141328139863895, 0, 0, 0, 0, 0, 0, 0, - // j = 19/2, mj = -13/2 + 0, 1.07173655920786068, 0, 0, 0, 0, -4.28694623683144273, 0, -17.1477849473257709, 0, 0, 0, 0, 0, 0, -2.14347311841572136, 0, 85.7389247366288545, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 3.06210445487960195, 0, -51.4433548419773127, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.153105222743980097, 0, 2.44968356390368156, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 14.6981013834220894, 0, 0, 0, 0, 0, 0, -34.2955698946515418, 0, -68.5911397893030836, 0, 0, 0, 0, 0, 0, 0, 0, -34.2955698946515418, 0, 228.637132631010279, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 14.6981013834220894, 0, -68.5911397893030836, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 19/2, mj = -11/2 + 0, 0, 0, 0, 7.34905069171104468, 0, 0, 0, 0, 0, 0, -17.1477849473257709, 0, -34.2955698946515418, 0, 0, 0, 0, 0, 0, 0, 0, -17.1477849473257709, 0, 114.318566315505139, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 7.34905069171104468, 0, -34.2955698946515418, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1.53105222743980097, 0, 0, 0, 0, 0, 0, 42.8694623683144273, 0, 0, 0, 0, 0, 0, 4.28694623683144273, 0, -42.8694623683144273, 0, -85.7389247366288545, 0, 0, 0, 0, 0, 0, 0, 0, 2.44968356390368156, 0, -77.1650322629659691, 0, 171.477849473257709, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.306210445487960195, 0, 8.57389247366288545, 0, -17.1477849473257709, 0, 0, 0, 0, 0, - // j = 19/2, mj = -9/2 + 0, -0.883953415655745223, 0, 0, 0, 0, 0, 0, 24.7506956383608662, 0, 0, 0, 0, 0, 0, 2.47506956383608662, 0, -24.7506956383608662, 0, -49.5013912767217325, 0, 0, 0, 0, 0, 0, 0, 0, 1.41432546504919236, 0, -44.5512521490495592, 0, 99.002782553443465, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.176790683131149045, 0, 4.95013912767217325, 0, -9.9002782553443465, 0, 0, 0, 0, 0, 0, 0, 0, 0, -9.9002782553443465, 0, 0, 0, 0, 0, 0, -9.9002782553443465, 0, 79.202226042754772, 0, 0, 0, 0, 0, 0, 0, 0, 9.9002782553443465, 0, 0, 0, -79.202226042754772, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 9.9002782553443465, 0, -79.202226042754772, 0, 79.202226042754772, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 19/2, mj = -7/2 + 0, 0, 0, 0, -6.48125350089154427, 0, 0, 0, 0, 0, 0, -6.48125350089154427, 0, 51.8500280071323542, 0, 0, 0, 0, 0, 0, 0, 0, 6.48125350089154427, 0, 0, 0, -51.8500280071323542, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 6.48125350089154427, 0, -51.8500280071323542, 0, 51.8500280071323542, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.810156687611443034, 0, 0, 0, 0, 2.16041783363051476, 0, -29.1656407540119492, 0, 0, 0, 0, 0, 0, 1.62031337522288607, 0, -48.609401256686582, 0, 97.218802513373164, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -9.7218802513373164, 0, 64.8125350089154427, 0, -51.8500280071323542, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.270052229203814345, 0, 9.7218802513373164, 0, -32.4062675044577213, 0, 17.2833426690441181, 0, 0, 0, - // j = 19/2, mj = -5/2 + 0, 0.594492479694352209, 0, 0, 0, 0, 1.58531327918493922, 0, -21.4017292689966795, 0, 0, 0, 0, 0, 0, 1.18898495938870442, 0, -35.6695487816611326, 0, 71.3390975633222651, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -7.13390975633222651, 0, 47.5593983755481767, 0, -38.0475187004385414, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.198164159898117403, 0, 7.13390975633222651, 0, -23.7796991877740884, 0, 12.6825062334795138, 0, 0, 0, 0, 0, 0, 0, 4.75593983755481767, 0, 0, 0, 0, 0, 0, 14.267819512664453, 0, -47.5593983755481767, 0, 0, 0, 0, 0, 0, 0, 0, 14.267819512664453, 0, -95.1187967510963535, 0, 76.0950374008770828, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 4.75593983755481767, 0, -47.5593983755481767, 0, 76.0950374008770828, 0, -21.7414392573934522, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 19/2, mj = -3/2 + 0, 0, 0, 0, 3.88320861646147339, 0, 0, 0, 0, 0, 0, 11.6496258493844202, 0, -38.8320861646147339, 0, 0, 0, 0, 0, 0, 0, 0, 11.6496258493844202, 0, -77.6641723292294678, 0, 62.1313378633835742, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 3.88320861646147339, 0, -38.8320861646147339, 0, 62.1313378633835742, 0, -17.7518108181095926, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.242700538528842087, 0, 0, 0, 0, -0.970802154115368348, 0, 9.70802154115368348, 0, 0, 0, 0, 0, 0, -1.45620323117305252, 0, 29.1240646234610504, 0, -38.8320861646147339, 0, 0, 0, 0, 0, 0, 0, 0, -0.970802154115368348, 0, 29.1240646234610504, 0, -77.6641723292294678, 0, 31.0656689316917871, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.242700538528842087, 0, 9.70802154115368348, 0, -38.8320861646147339, 0, 31.0656689316917871, 0, -4.43795270452739816, 0, - // j = 19/2, mj = -1/2 + 0, -0.219530897104735508, 0, 0, 0, 0, -0.878123588418942033, 0, 8.78123588418942033, 0, 0, 0, 0, 0, 0, -1.31718538262841305, 0, 26.343707652568261, 0, -35.1249435367576813, 0, 0, 0, 0, 0, 0, 0, 0, -0.878123588418942033, 0, 26.343707652568261, 0, -70.2498870735153626, 0, 28.0999548294061451, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.219530897104735508, 0, 8.78123588418942033, 0, -35.1249435367576813, 0, 28.0999548294061451, 0, -4.01427926134373501, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 19/2, mj = 1/2 + 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.219530897104735508, 0, 0, 0, 0, -0.878123588418942033, 0, 8.78123588418942033, 0, 0, 0, 0, 0, 0, -1.31718538262841305, 0, 26.343707652568261, 0, -35.1249435367576813, 0, 0, 0, 0, 0, 0, 0, 0, -0.878123588418942033, 0, 26.343707652568261, 0, -70.2498870735153626, 0, 28.0999548294061451, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.219530897104735508, 0, 8.78123588418942033, 0, -35.1249435367576813, 0, 28.0999548294061451, 0, -4.01427926134373501, 0, - // j = 19/2, mj = 3/2 + 0, -0.242700538528842087, 0, 0, 0, 0, -0.970802154115368348, 0, 9.70802154115368348, 0, 0, 0, 0, 0, 0, -1.45620323117305252, 0, 29.1240646234610504, 0, -38.8320861646147339, 0, 0, 0, 0, 0, 0, 0, 0, -0.970802154115368348, 0, 29.1240646234610504, 0, -77.6641723292294678, 0, 31.0656689316917871, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.242700538528842087, 0, 9.70802154115368348, 0, -38.8320861646147339, 0, 31.0656689316917871, 0, -4.43795270452739816, 0, 0, 0, 0, 0, -3.88320861646147339, 0, 0, 0, 0, 0, 0, -11.6496258493844202, 0, 38.8320861646147339, 0, 0, 0, 0, 0, 0, 0, 0, -11.6496258493844202, 0, 77.6641723292294678, 0, -62.1313378633835742, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -3.88320861646147339, 0, 38.8320861646147339, 0, -62.1313378633835742, 0, 17.7518108181095926, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 19/2, mj = 5/2 + 0, 0, 0, 0, -4.75593983755481767, 0, 0, 0, 0, 0, 0, -14.267819512664453, 0, 47.5593983755481767, 0, 0, 0, 0, 0, 0, 0, 0, -14.267819512664453, 0, 95.1187967510963535, 0, -76.0950374008770828, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -4.75593983755481767, 0, 47.5593983755481767, 0, -76.0950374008770828, 0, 21.7414392573934522, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.594492479694352209, 0, 0, 0, 0, 1.58531327918493922, 0, -21.4017292689966795, 0, 0, 0, 0, 0, 0, 1.18898495938870442, 0, -35.6695487816611326, 0, 71.3390975633222651, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -7.13390975633222651, 0, 47.5593983755481767, 0, -38.0475187004385414, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.198164159898117403, 0, 7.13390975633222651, 0, -23.7796991877740884, 0, 12.6825062334795138, 0, 0, 0, - // j = 19/2, mj = 7/2 + 0, 0.810156687611443034, 0, 0, 0, 0, 2.16041783363051476, 0, -29.1656407540119492, 0, 0, 0, 0, 0, 0, 1.62031337522288607, 0, -48.609401256686582, 0, 97.218802513373164, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -9.7218802513373164, 0, 64.8125350089154427, 0, -51.8500280071323542, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.270052229203814345, 0, 9.7218802513373164, 0, -32.4062675044577213, 0, 17.2833426690441181, 0, 0, 0, 0, 0, 0, 0, 6.48125350089154427, 0, 0, 0, 0, 0, 0, 6.48125350089154427, 0, -51.8500280071323542, 0, 0, 0, 0, 0, 0, 0, 0, -6.48125350089154427, 0, 0, 0, 51.8500280071323542, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -6.48125350089154427, 0, 51.8500280071323542, 0, -51.8500280071323542, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 19/2, mj = 9/2 + 0, 0, 0, 0, 9.9002782553443465, 0, 0, 0, 0, 0, 0, 9.9002782553443465, 0, -79.202226042754772, 0, 0, 0, 0, 0, 0, 0, 0, -9.9002782553443465, 0, 0, 0, 79.202226042754772, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -9.9002782553443465, 0, 79.202226042754772, 0, -79.202226042754772, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.883953415655745223, 0, 0, 0, 0, 0, 0, 24.7506956383608662, 0, 0, 0, 0, 0, 0, 2.47506956383608662, 0, -24.7506956383608662, 0, -49.5013912767217325, 0, 0, 0, 0, 0, 0, 0, 0, 1.41432546504919236, 0, -44.5512521490495592, 0, 99.002782553443465, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.176790683131149045, 0, 4.95013912767217325, 0, -9.9002782553443465, 0, 0, 0, 0, 0, - // j = 19/2, mj = 11/2 + 0, -1.53105222743980097, 0, 0, 0, 0, 0, 0, 42.8694623683144273, 0, 0, 0, 0, 0, 0, 4.28694623683144273, 0, -42.8694623683144273, 0, -85.7389247366288545, 0, 0, 0, 0, 0, 0, 0, 0, 2.44968356390368156, 0, -77.1650322629659691, 0, 171.477849473257709, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.306210445487960195, 0, 8.57389247366288545, 0, -17.1477849473257709, 0, 0, 0, 0, 0, 0, 0, 0, 0, -7.34905069171104468, 0, 0, 0, 0, 0, 0, 17.1477849473257709, 0, 34.2955698946515418, 0, 0, 0, 0, 0, 0, 0, 0, 17.1477849473257709, 0, -114.318566315505139, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -7.34905069171104468, 0, 34.2955698946515418, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 19/2, mj = 13/2 + 0, 0, 0, 0, -14.6981013834220894, 0, 0, 0, 0, 0, 0, 34.2955698946515418, 0, 68.5911397893030836, 0, 0, 0, 0, 0, 0, 0, 0, 34.2955698946515418, 0, -228.637132631010279, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -14.6981013834220894, 0, 68.5911397893030836, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.07173655920786068, 0, 0, 0, 0, -4.28694623683144273, 0, -17.1477849473257709, 0, 0, 0, 0, 0, 0, -2.14347311841572136, 0, 85.7389247366288545, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 3.06210445487960195, 0, -51.4433548419773127, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.153105222743980097, 0, 2.44968356390368156, 0, 0, 0, 0, 0, 0, 0, - // j = 19/2, mj = 15/2 + 0, 2.55124331061190454, 0, 0, 0, 0, -10.2049732424476182, 0, -40.8198929697904727, 0, 0, 0, 0, 0, 0, -5.10248662122380908, 0, 204.099464848952363, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 7.28926660174829869, 0, -122.459678909371418, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.364463330087414934, 0, 5.83141328139863895, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 5.83141328139863895, 0, 0, 0, 0, 0, 0, -40.8198929697904727, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 40.8198929697904727, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -5.83141328139863895, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 19/2, mj = 17/2 + 0, 0, 0, 0, 17.4942398441959169, 0, 0, 0, 0, 0, 0, -122.459678909371418, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 122.459678909371418, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -17.4942398441959169, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1.0933899902622448, 0, 0, 0, 0, 10.2049732424476182, 0, 0, 0, 0, 0, 0, 0, 0, -15.3074598636714272, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 4.37355996104897921, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.121487776695804978, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 19/2, mj = 19/2 + 0, -4.76597647343204622, 0, 0, 0, 0, 44.4824470853657647, 0, 0, 0, 0, 0, 0, 0, 0, -66.723670628048647, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 19.0639058937281849, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.52955294149244958, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 19/2, mj = -19/2 + 0, 5.2955294149244958, 0, 0, 0, 0, -63.5463529790939495, 0, 0, 0, 0, 0, 0, 0, 0, 133.447341256097294, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -63.5463529790939495, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 5.2955294149244958, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -4.76597647343204622, 0, 0, 0, 0, 0, 0, 44.4824470853657647, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -66.723670628048647, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 19.0639058937281849, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.52955294149244958, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 19/2, mj = -17/2 + 0, 0, 0, 0, 20.7744098149826513, 0, 0, 0, 0, 0, 0, -193.894491606504745, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 290.841737409757118, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -83.0976392599306051, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.30826775722029458, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.971902213566439825, 0, 0, 0, 0, -5.83141328139863895, 0, -17.4942398441959169, 0, 0, 0, 0, 0, 0, 0, 0, 122.459678909371418, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 5.83141328139863895, 0, -122.459678909371418, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.971902213566439825, 0, 17.4942398441959169, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 19/2, mj = -15/2 + 0, -2.91570664069931948, 0, 0, 0, 0, 17.4942398441959169, 0, 52.4827195325877506, 0, 0, 0, 0, 0, 0, 0, 0, -367.379036728114254, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -17.4942398441959169, 0, 367.379036728114254, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.91570664069931948, 0, -52.4827195325877506, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 7.65372993183571362, 0, 0, 0, 0, 0, 0, -30.6149197273428545, 0, -40.8198929697904727, 0, 0, 0, 0, 0, 0, 0, 0, -15.3074598636714272, 0, 204.099464848952363, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 21.8677998052448961, 0, -122.459678909371418, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1.0933899902622448, 0, 5.83141328139863895, 0, 0, 0, 0, 0, 0, 0, - // j = 19/2, mj = -13/2 + 0, 0, 0, 0, -18.2195215065336316, 0, 0, 0, 0, 0, 0, 72.8780860261345264, 0, 97.1707813681793685, 0, 0, 0, 0, 0, 0, 0, 0, 36.4390430130672632, 0, -485.853906840896842, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -52.0557757329532331, 0, 291.512344104538105, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.60278878664766166, 0, -13.8815401954541955, 0, 0, 0, 0, 0, 0, 0, 0, -0.918631336463880584, 0, 0, 0, 0, 1.22484178195184078, 0, 29.3962027668441787, 0, 0, 0, 0, 0, 0, 4.28694623683144273, 0, -68.5911397893030836, 0, -68.5911397893030836, 0, 0, 0, 0, 0, 0, 0, 0, 1.22484178195184078, 0, -68.5911397893030836, 0, 228.637132631010279, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.918631336463880584, 0, 29.3962027668441787, 0, -68.5911397893030836, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 19/2, mj = -11/2 + 0, 1.83726267292776117, 0, 0, 0, 0, -2.44968356390368156, 0, -58.7924055336883574, 0, 0, 0, 0, 0, 0, -8.57389247366288545, 0, 137.182279578606167, 0, 137.182279578606167, 0, 0, 0, 0, 0, 0, 0, 0, -2.44968356390368156, 0, 137.182279578606167, 0, -457.274265262020558, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.83726267292776117, 0, -58.7924055336883574, 0, 137.182279578606167, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -7.65526113719900487, 0, 0, 0, 0, 0, 0, 0, 0, 71.4491039471907121, 0, 0, 0, 0, 0, 0, 0, 0, 21.4347311841572136, 0, -71.4491039471907121, 0, -85.7389247366288545, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 12.2484178195184078, 0, -128.608387104943282, 0, 171.477849473257709, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1.53105222743980097, 0, 14.2898207894381424, 0, -17.1477849473257709, 0, 0, 0, 0, 0, - // j = 19/2, mj = -9/2 + 0, 0, 0, 0, 13.2593012348361783, 0, 0, 0, 0, 0, 0, 0, 0, -123.753478191804331, 0, 0, 0, 0, 0, 0, 0, 0, -37.1260434575412994, 0, 123.753478191804331, 0, 148.504173830165197, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -21.2148819757378853, 0, 222.756260745247796, 0, -297.008347660330395, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.65186024696723567, 0, -24.7506956383608662, 0, 29.7008347660330395, 0, 0, 0, 0, 0, 0, 0.707162732524596178, 0, 0, 0, 0, 1.41432546504919236, 0, -29.7008347660330395, 0, 0, 0, 0, 0, 0, 0, 0, -29.7008347660330395, 0, 118.803339064132158, 0, 0, 0, 0, 0, 0, 0, 0, -1.41432546504919236, 0, 29.7008347660330395, 0, 0, 0, -79.202226042754772, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.707162732524596178, 0, 29.7008347660330395, 0, -118.803339064132158, 0, 79.202226042754772, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 19/2, mj = -7/2 + 0, -1.08020891681525738, 0, 0, 0, 0, -2.16041783363051476, 0, 45.3687745062408099, 0, 0, 0, 0, 0, 0, 0, 0, 45.3687745062408099, 0, -181.47509802496324, 0, 0, 0, 0, 0, 0, 0, 0, 2.16041783363051476, 0, -45.3687745062408099, 0, 0, 0, 120.983398683308826, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.08020891681525738, 0, -45.3687745062408099, 0, 181.47509802496324, 0, -120.983398683308826, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 5.67109681328010124, 0, 0, 0, 0, 0, 0, 15.1229248354136033, 0, -68.0531617593612148, 0, 0, 0, 0, 0, 0, 0, 0, 11.3421936265602025, 0, -113.421936265602025, 0, 136.10632351872243, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -22.6843872531204049, 0, 90.7375490124816198, 0, -51.8500280071323542, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1.89036560442670041, 0, 22.6843872531204049, 0, -45.3687745062408099, 0, 17.2833426690441181, 0, 0, 0, - // j = 19/2, mj = -5/2 + 0, 0, 0, 0, -7.72840223602657872, 0, 0, 0, 0, 0, 0, -20.6090726294042099, 0, 92.7408268323189446, 0, 0, 0, 0, 0, 0, 0, 0, -15.4568044720531574, 0, 154.568044720531574, 0, -185.481653664637889, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 30.9136089441063149, 0, -123.65443577642526, 0, 70.6596775865287197, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.57613407867552624, 0, -30.9136089441063149, 0, 61.8272178882126298, 0, -23.5532258621762399, 0, 0, 0, 0, -0.396328319796234806, 0, 0, 0, 0, -1.58531327918493922, 0, 19.0237593502192707, 0, 0, 0, 0, 0, 0, -2.37796991877740884, 0, 57.0712780506578121, 0, -95.1187967510963535, 0, 0, 0, 0, 0, 0, 0, 0, -1.58531327918493922, 0, 57.0712780506578121, 0, -190.237593502192707, 0, 101.46004986783611, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.396328319796234806, 0, 19.0237593502192707, 0, -95.1187967510963535, 0, 101.46004986783611, 0, -21.7414392573934522, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 19/2, mj = -3/2 + 0, 0.485401077057684174, 0, 0, 0, 0, 1.9416043082307367, 0, -23.2992516987688403, 0, 0, 0, 0, 0, 0, 2.91240646234610504, 0, -69.897755096306521, 0, 116.496258493844202, 0, 0, 0, 0, 0, 0, 0, 0, 1.9416043082307367, 0, -69.897755096306521, 0, 232.992516987688403, 0, -124.262675726767148, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.485401077057684174, 0, -23.2992516987688403, 0, 116.496258493844202, 0, -124.262675726767148, 0, 26.627716227164389, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.18430484675957878, 0, 0, 0, 0, 0, 0, -8.73721938703831513, 0, 29.1240646234610504, 0, 0, 0, 0, 0, 0, 0, 0, -13.1058290805574727, 0, 87.3721938703831513, 0, -69.897755096306521, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -8.73721938703831513, 0, 87.3721938703831513, 0, -139.795510192613042, 0, 39.9415743407465834, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.18430484675957878, 0, 29.1240646234610504, 0, -69.897755096306521, 0, 39.9415743407465834, 0, -4.43795270452739816, 0, - // j = 19/2, mj = -1/2 + 0, 0, 0, 0, 2.41483986815209059, 0, 0, 0, 0, 0, 0, 9.65935947260836236, 0, -32.1978649086945412, 0, 0, 0, 0, 0, 0, 0, 0, 14.4890392089125435, 0, -96.5935947260836236, 0, 77.2748757808668989, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 9.65935947260836236, 0, -96.5935947260836236, 0, 154.549751561733798, 0, -44.1570718747810851, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.41483986815209059, 0, -32.1978649086945412, 0, 77.2748757808668989, 0, -44.1570718747810851, 0, 4.90634131942012056, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 19/2, mj = 1/2 + 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.41483986815209059, 0, 0, 0, 0, 0, 0, -9.65935947260836236, 0, 32.1978649086945412, 0, 0, 0, 0, 0, 0, 0, 0, -14.4890392089125435, 0, 96.5935947260836236, 0, -77.2748757808668989, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -9.65935947260836236, 0, 96.5935947260836236, 0, -154.549751561733798, 0, 44.1570718747810851, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.41483986815209059, 0, 32.1978649086945412, 0, -77.2748757808668989, 0, 44.1570718747810851, 0, -4.90634131942012056, 0, - // j = 19/2, mj = 3/2 + 0, 0, 0, 0, 2.18430484675957878, 0, 0, 0, 0, 0, 0, 8.73721938703831513, 0, -29.1240646234610504, 0, 0, 0, 0, 0, 0, 0, 0, 13.1058290805574727, 0, -87.3721938703831513, 0, 69.897755096306521, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 8.73721938703831513, 0, -87.3721938703831513, 0, 139.795510192613042, 0, -39.9415743407465834, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.18430484675957878, 0, -29.1240646234610504, 0, 69.897755096306521, 0, -39.9415743407465834, 0, 4.43795270452739816, 0, 0, 0.485401077057684174, 0, 0, 0, 0, 1.9416043082307367, 0, -23.2992516987688403, 0, 0, 0, 0, 0, 0, 2.91240646234610504, 0, -69.897755096306521, 0, 116.496258493844202, 0, 0, 0, 0, 0, 0, 0, 0, 1.9416043082307367, 0, -69.897755096306521, 0, 232.992516987688403, 0, -124.262675726767148, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.485401077057684174, 0, -23.2992516987688403, 0, 116.496258493844202, 0, -124.262675726767148, 0, 26.627716227164389, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 19/2, mj = 5/2 + 0, -0.396328319796234806, 0, 0, 0, 0, -1.58531327918493922, 0, 19.0237593502192707, 0, 0, 0, 0, 0, 0, -2.37796991877740884, 0, 57.0712780506578121, 0, -95.1187967510963535, 0, 0, 0, 0, 0, 0, 0, 0, -1.58531327918493922, 0, 57.0712780506578121, 0, -190.237593502192707, 0, 101.46004986783611, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.396328319796234806, 0, 19.0237593502192707, 0, -95.1187967510963535, 0, 101.46004986783611, 0, -21.7414392573934522, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 7.72840223602657872, 0, 0, 0, 0, 0, 0, 20.6090726294042099, 0, -92.7408268323189446, 0, 0, 0, 0, 0, 0, 0, 0, 15.4568044720531574, 0, -154.568044720531574, 0, 185.481653664637889, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -30.9136089441063149, 0, 123.65443577642526, 0, -70.6596775865287197, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.57613407867552624, 0, 30.9136089441063149, 0, -61.8272178882126298, 0, 23.5532258621762399, 0, 0, 0, - // j = 19/2, mj = 7/2 + 0, 0, 0, 0, -5.67109681328010124, 0, 0, 0, 0, 0, 0, -15.1229248354136033, 0, 68.0531617593612148, 0, 0, 0, 0, 0, 0, 0, 0, -11.3421936265602025, 0, 113.421936265602025, 0, -136.10632351872243, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 22.6843872531204049, 0, -90.7375490124816198, 0, 51.8500280071323542, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.89036560442670041, 0, -22.6843872531204049, 0, 45.3687745062408099, 0, -17.2833426690441181, 0, 0, 0, 0, -1.08020891681525738, 0, 0, 0, 0, -2.16041783363051476, 0, 45.3687745062408099, 0, 0, 0, 0, 0, 0, 0, 0, 45.3687745062408099, 0, -181.47509802496324, 0, 0, 0, 0, 0, 0, 0, 0, 2.16041783363051476, 0, -45.3687745062408099, 0, 0, 0, 120.983398683308826, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.08020891681525738, 0, -45.3687745062408099, 0, 181.47509802496324, 0, -120.983398683308826, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 19/2, mj = 9/2 + 0, 0.707162732524596178, 0, 0, 0, 0, 1.41432546504919236, 0, -29.7008347660330395, 0, 0, 0, 0, 0, 0, 0, 0, -29.7008347660330395, 0, 118.803339064132158, 0, 0, 0, 0, 0, 0, 0, 0, -1.41432546504919236, 0, 29.7008347660330395, 0, 0, 0, -79.202226042754772, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.707162732524596178, 0, 29.7008347660330395, 0, -118.803339064132158, 0, 79.202226042754772, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -13.2593012348361783, 0, 0, 0, 0, 0, 0, 0, 0, 123.753478191804331, 0, 0, 0, 0, 0, 0, 0, 0, 37.1260434575412994, 0, -123.753478191804331, 0, -148.504173830165197, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 21.2148819757378853, 0, -222.756260745247796, 0, 297.008347660330395, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.65186024696723567, 0, 24.7506956383608662, 0, -29.7008347660330395, 0, 0, 0, 0, 0, - // j = 19/2, mj = 11/2 + 0, 0, 0, 0, 7.65526113719900487, 0, 0, 0, 0, 0, 0, 0, 0, -71.4491039471907121, 0, 0, 0, 0, 0, 0, 0, 0, -21.4347311841572136, 0, 71.4491039471907121, 0, 85.7389247366288545, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -12.2484178195184078, 0, 128.608387104943282, 0, -171.477849473257709, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.53105222743980097, 0, -14.2898207894381424, 0, 17.1477849473257709, 0, 0, 0, 0, 0, 0, 1.83726267292776117, 0, 0, 0, 0, -2.44968356390368156, 0, -58.7924055336883574, 0, 0, 0, 0, 0, 0, -8.57389247366288545, 0, 137.182279578606167, 0, 137.182279578606167, 0, 0, 0, 0, 0, 0, 0, 0, -2.44968356390368156, 0, 137.182279578606167, 0, -457.274265262020558, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.83726267292776117, 0, -58.7924055336883574, 0, 137.182279578606167, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 19/2, mj = 13/2 + 0, -0.918631336463880584, 0, 0, 0, 0, 1.22484178195184078, 0, 29.3962027668441787, 0, 0, 0, 0, 0, 0, 4.28694623683144273, 0, -68.5911397893030836, 0, -68.5911397893030836, 0, 0, 0, 0, 0, 0, 0, 0, 1.22484178195184078, 0, -68.5911397893030836, 0, 228.637132631010279, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.918631336463880584, 0, 29.3962027668441787, 0, -68.5911397893030836, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 18.2195215065336316, 0, 0, 0, 0, 0, 0, -72.8780860261345264, 0, -97.1707813681793685, 0, 0, 0, 0, 0, 0, 0, 0, -36.4390430130672632, 0, 485.853906840896842, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 52.0557757329532331, 0, -291.512344104538105, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.60278878664766166, 0, 13.8815401954541955, 0, 0, 0, 0, 0, 0, 0, - // j = 19/2, mj = 15/2 + 0, 0, 0, 0, -7.65372993183571362, 0, 0, 0, 0, 0, 0, 30.6149197273428545, 0, 40.8198929697904727, 0, 0, 0, 0, 0, 0, 0, 0, 15.3074598636714272, 0, -204.099464848952363, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -21.8677998052448961, 0, 122.459678909371418, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.0933899902622448, 0, -5.83141328139863895, 0, 0, 0, 0, 0, 0, 0, 0, -2.91570664069931948, 0, 0, 0, 0, 17.4942398441959169, 0, 52.4827195325877506, 0, 0, 0, 0, 0, 0, 0, 0, -367.379036728114254, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -17.4942398441959169, 0, 367.379036728114254, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.91570664069931948, 0, -52.4827195325877506, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 19/2, mj = 17/2 + 0, 0.971902213566439825, 0, 0, 0, 0, -5.83141328139863895, 0, -17.4942398441959169, 0, 0, 0, 0, 0, 0, 0, 0, 122.459678909371418, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 5.83141328139863895, 0, -122.459678909371418, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.971902213566439825, 0, 17.4942398441959169, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -20.7744098149826513, 0, 0, 0, 0, 0, 0, 193.894491606504745, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -290.841737409757118, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 83.0976392599306051, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.30826775722029458, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 19/2, mj = 19/2 + 0, 0, 0, 0, 4.76597647343204622, 0, 0, 0, 0, 0, 0, -44.4824470853657647, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 66.723670628048647, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -19.0639058937281849, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.52955294149244958, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 5.2955294149244958, 0, 0, 0, 0, -63.5463529790939495, 0, 0, 0, 0, 0, 0, 0, 0, 133.447341256097294, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -63.5463529790939495, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 5.2955294149244958, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 21/2, mj = -21/2 + 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -5.42630291944221461, 0, 0, 0, 0, 65.1156350333065753, 0, 0, 0, 0, 0, 0, 0, 0, -136.742833569943808, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 65.1156350333065753, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -5.42630291944221461, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 21/2, mj = -19/2 + 0, -1.1841163748620862, 0, 0, 0, 0, 14.2093964983450344, 0, 0, 0, 0, 0, 0, 0, 0, -29.8397326465245721, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 14.2093964983450344, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1.1841163748620862, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -21.3140947475175515, 0, 0, 0, 0, 0, 0, 198.931550976830481, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -298.397326465245721, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 85.2563789900702061, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.36823274972417239, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 21/2, mj = -17/2 + 0, 0, 0, 0, -6.74010856667869467, 0, 0, 0, 0, 0, 0, 62.9076799556678169, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -94.3615199335017254, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 26.9604342667147787, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.748900951853188297, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.99560380741275319, 0, 0, 0, 0, -17.9736228444765191, 0, -53.9208685334295574, 0, 0, 0, 0, 0, 0, 0, 0, 377.446079734006901, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 17.9736228444765191, 0, -377.446079734006901, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.99560380741275319, 0, 53.9208685334295574, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 21/2, mj = -15/2 + 0, 1.19033225155963006, 0, 0, 0, 0, -7.14199350935778034, 0, -21.425980528073341, 0, 0, 0, 0, 0, 0, 0, 0, 149.981863696513387, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 7.14199350935778034, 0, -149.981863696513387, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1.19033225155963006, 0, 21.425980528073341, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 18.7477329620641734, 0, 0, 0, 0, 0, 0, -74.9909318482566936, 0, -99.9879091310089248, 0, 0, 0, 0, 0, 0, 0, 0, -37.4954659241283468, 0, 499.939545655044624, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 53.5649513201833526, 0, -299.963727393026774, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.67824756600916763, 0, 14.2839870187155607, 0, 0, 0, 0, 0, 0, 0, - // j = 21/2, mj = -13/2 + 0, 0, 0, 0, 8.83776607290009063, 0, 0, 0, 0, 0, 0, -35.3510642916003625, 0, -47.1347523888004833, 0, 0, 0, 0, 0, 0, 0, 0, -17.6755321458001813, 0, 235.673761944002417, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 25.2507602082859732, 0, -141.40425716640145, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1.26253801041429866, 0, 6.73353605554292619, 0, 0, 0, 0, 0, 0, 0, 0, -1.89380701562144799, 0, 0, 0, 0, 2.52507602082859732, 0, 60.6018244998863357, 0, 0, 0, 0, 0, 0, 8.83776607290009063, 0, -141.40425716640145, 0, -141.40425716640145, 0, 0, 0, 0, 0, 0, 0, 0, 2.52507602082859732, 0, -141.40425716640145, 0, 471.347523888004833, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1.89380701562144799, 0, 60.6018244998863357, 0, -141.40425716640145, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 21/2, mj = -11/2 + 0, -1.02706105729735913, 0, 0, 0, 0, 1.36941474306314551, 0, 32.8659538335154923, 0, 0, 0, 0, 0, 0, 4.79295160072100929, 0, -76.6872256115361487, 0, -76.6872256115361487, 0, 0, 0, 0, 0, 0, 0, 0, 1.36941474306314551, 0, -76.6872256115361487, 0, 255.624085371787162, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1.02706105729735913, 0, 32.8659538335154923, 0, -76.6872256115361487, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -13.6941474306314551, 0, 0, 0, 0, 0, 0, 0, 0, 127.812042685893581, 0, 0, 0, 0, 0, 0, 0, 0, 38.3436128057680743, 0, -127.812042685893581, 0, -153.374451223072297, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 21.9106358890103282, 0, -230.061676834608446, 0, 306.748902446144595, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.73882948612629102, 0, 25.5624085371787162, 0, -30.6748902446144595, 0, 0, 0, 0, 0, - // j = 21/2, mj = -9/2 + 0, 0, 0, 0, -8.38591841687309056, 0, 0, 0, 0, 0, 0, 0, 0, 78.2685718908155119, 0, 0, 0, 0, 0, 0, 0, 0, 23.4805715672446536, 0, -78.2685718908155119, 0, -93.9222862689786143, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 13.4174694669969449, 0, -140.883429403467921, 0, 187.844572537957229, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1.67718368337461811, 0, 15.6537143781631024, 0, -18.7844572537957229, 0, 0, 0, 0, 0, 0, 1.11812245558307874, 0, 0, 0, 0, 2.23624491116615748, 0, -46.9611431344893072, 0, 0, 0, 0, 0, 0, 0, 0, -46.9611431344893072, 0, 187.844572537957229, 0, 0, 0, 0, 0, 0, 0, 0, -2.23624491116615748, 0, 46.9611431344893072, 0, 0, 0, -125.229715025304819, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1.11812245558307874, 0, 46.9611431344893072, 0, -187.844572537957229, 0, 125.229715025304819, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 21/2, mj = -7/2 + 0, 0.763823050178243716, 0, 0, 0, 0, 1.52764610035648743, 0, -32.0805681074862361, 0, 0, 0, 0, 0, 0, 0, 0, -32.0805681074862361, 0, 128.322272429944944, 0, 0, 0, 0, 0, 0, 0, 0, -1.52764610035648743, 0, 32.0805681074862361, 0, 0, 0, -85.5481816199632961, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.763823050178243716, 0, 32.0805681074862361, 0, -128.322272429944944, 0, 85.5481816199632961, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 8.02014202687155901, 0, 0, 0, 0, 0, 0, 21.387045404990824, 0, -96.2417043224587082, 0, 0, 0, 0, 0, 0, 0, 0, 16.040284053743118, 0, -160.40284053743118, 0, 192.483408644917416, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -32.0805681074862361, 0, 128.322272429944944, 0, -73.3270128171113967, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.673380675623853, 0, 32.0805681074862361, 0, -64.1611362149724721, 0, 24.4423376057037989, 0, 0, 0, - // j = 21/2, mj = -5/2 + 0, 0, 0, 0, 6.06265750929132863, 0, 0, 0, 0, 0, 0, 16.167086691443543, 0, -72.7518901114959435, 0, 0, 0, 0, 0, 0, 0, 0, 12.1253150185826573, 0, -121.253150185826573, 0, 145.503780222991887, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -24.2506300371653145, 0, 97.0025201486612581, 0, -55.4300115135207189, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.02088583643044288, 0, 24.2506300371653145, 0, -48.501260074330629, 0, 18.4766705045069063, 0, 0, 0, 0, -0.505221459107610719, 0, 0, 0, 0, -2.02088583643044288, 0, 24.2506300371653145, 0, 0, 0, 0, 0, 0, -3.03132875464566431, 0, 72.7518901114959435, 0, -121.253150185826573, 0, 0, 0, 0, 0, 0, 0, 0, -2.02088583643044288, 0, 72.7518901114959435, 0, -242.506300371653145, 0, 129.336693531548344, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.505221459107610719, 0, 24.2506300371653145, 0, -121.253150185826573, 0, 129.336693531548344, 0, -27.7150057567603594, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 21/2, mj = -3/2 + 0, -0.420369663756282355, 0, 0, 0, 0, -1.68147865502512942, 0, 20.177743860301553, 0, 0, 0, 0, 0, 0, -2.52221798253769413, 0, 60.5332315809046591, 0, -100.888719301507765, 0, 0, 0, 0, 0, 0, 0, 0, -1.68147865502512942, 0, 60.5332315809046591, 0, -201.77743860301553, 0, 107.614633921608283, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.420369663756282355, 0, 20.177743860301553, 0, -100.888719301507765, 0, 107.614633921608283, 0, -23.0602786974874892, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.52221798253769413, 0, 0, 0, 0, 0, 0, -10.0888719301507765, 0, 33.6295731005025884, 0, 0, 0, 0, 0, 0, 0, 0, -15.1333078952261648, 0, 100.888719301507765, 0, -80.7109754412062121, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -10.0888719301507765, 0, 100.888719301507765, 0, -161.421950882412424, 0, 46.1205573949749784, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.52221798253769413, 0, 33.6295731005025884, 0, -80.7109754412062121, 0, 46.1205573949749784, 0, -5.12450637721944204, 0, - // j = 21/2, mj = -1/2 + 0, 0, 0, 0, -2.30245947330177705, 0, 0, 0, 0, 0, 0, -9.20983789320710822, 0, 30.6994596440236941, 0, 0, 0, 0, 0, 0, 0, 0, -13.8147568398106623, 0, 92.0983789320710822, 0, -73.6787031456568658, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -9.20983789320710822, 0, 92.0983789320710822, 0, -147.357406291313732, 0, 42.1021160832324947, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.30245947330177705, 0, 30.6994596440236941, 0, -73.6787031456568658, 0, 42.1021160832324947, 0, -4.67801289813694386, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 21/2, mj = 1/2 + 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.30245947330177705, 0, 0, 0, 0, 0, 0, -9.20983789320710822, 0, 30.6994596440236941, 0, 0, 0, 0, 0, 0, 0, 0, -13.8147568398106623, 0, 92.0983789320710822, 0, -73.6787031456568658, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -9.20983789320710822, 0, 92.0983789320710822, 0, -147.357406291313732, 0, 42.1021160832324947, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.30245947330177705, 0, 30.6994596440236941, 0, -73.6787031456568658, 0, 42.1021160832324947, 0, -4.67801289813694386, 0, - // j = 21/2, mj = 3/2 + 0, 0, 0, 0, -2.52221798253769413, 0, 0, 0, 0, 0, 0, -10.0888719301507765, 0, 33.6295731005025884, 0, 0, 0, 0, 0, 0, 0, 0, -15.1333078952261648, 0, 100.888719301507765, 0, -80.7109754412062121, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -10.0888719301507765, 0, 100.888719301507765, 0, -161.421950882412424, 0, 46.1205573949749784, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.52221798253769413, 0, 33.6295731005025884, 0, -80.7109754412062121, 0, 46.1205573949749784, 0, -5.12450637721944204, 0, 0, 0.420369663756282355, 0, 0, 0, 0, 1.68147865502512942, 0, -20.177743860301553, 0, 0, 0, 0, 0, 0, 2.52221798253769413, 0, -60.5332315809046591, 0, 100.888719301507765, 0, 0, 0, 0, 0, 0, 0, 0, 1.68147865502512942, 0, -60.5332315809046591, 0, 201.77743860301553, 0, -107.614633921608283, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.420369663756282355, 0, -20.177743860301553, 0, 100.888719301507765, 0, -107.614633921608283, 0, 23.0602786974874892, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 21/2, mj = 5/2 + 0, 0.505221459107610719, 0, 0, 0, 0, 2.02088583643044288, 0, -24.2506300371653145, 0, 0, 0, 0, 0, 0, 3.03132875464566431, 0, -72.7518901114959435, 0, 121.253150185826573, 0, 0, 0, 0, 0, 0, 0, 0, 2.02088583643044288, 0, -72.7518901114959435, 0, 242.506300371653145, 0, -129.336693531548344, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.505221459107610719, 0, -24.2506300371653145, 0, 121.253150185826573, 0, -129.336693531548344, 0, 27.7150057567603594, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 6.06265750929132863, 0, 0, 0, 0, 0, 0, 16.167086691443543, 0, -72.7518901114959435, 0, 0, 0, 0, 0, 0, 0, 0, 12.1253150185826573, 0, -121.253150185826573, 0, 145.503780222991887, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -24.2506300371653145, 0, 97.0025201486612581, 0, -55.4300115135207189, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.02088583643044288, 0, 24.2506300371653145, 0, -48.501260074330629, 0, 18.4766705045069063, 0, 0, 0, - // j = 21/2, mj = 7/2 + 0, 0, 0, 0, 8.02014202687155901, 0, 0, 0, 0, 0, 0, 21.387045404990824, 0, -96.2417043224587082, 0, 0, 0, 0, 0, 0, 0, 0, 16.040284053743118, 0, -160.40284053743118, 0, 192.483408644917416, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -32.0805681074862361, 0, 128.322272429944944, 0, -73.3270128171113967, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.673380675623853, 0, 32.0805681074862361, 0, -64.1611362149724721, 0, 24.4423376057037989, 0, 0, 0, 0, -0.763823050178243716, 0, 0, 0, 0, -1.52764610035648743, 0, 32.0805681074862361, 0, 0, 0, 0, 0, 0, 0, 0, 32.0805681074862361, 0, -128.322272429944944, 0, 0, 0, 0, 0, 0, 0, 0, 1.52764610035648743, 0, -32.0805681074862361, 0, 0, 0, 85.5481816199632961, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.763823050178243716, 0, -32.0805681074862361, 0, 128.322272429944944, 0, -85.5481816199632961, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 21/2, mj = 9/2 + 0, -1.11812245558307874, 0, 0, 0, 0, -2.23624491116615748, 0, 46.9611431344893072, 0, 0, 0, 0, 0, 0, 0, 0, 46.9611431344893072, 0, -187.844572537957229, 0, 0, 0, 0, 0, 0, 0, 0, 2.23624491116615748, 0, -46.9611431344893072, 0, 0, 0, 125.229715025304819, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.11812245558307874, 0, -46.9611431344893072, 0, 187.844572537957229, 0, -125.229715025304819, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -8.38591841687309056, 0, 0, 0, 0, 0, 0, 0, 0, 78.2685718908155119, 0, 0, 0, 0, 0, 0, 0, 0, 23.4805715672446536, 0, -78.2685718908155119, 0, -93.9222862689786143, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 13.4174694669969449, 0, -140.883429403467921, 0, 187.844572537957229, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1.67718368337461811, 0, 15.6537143781631024, 0, -18.7844572537957229, 0, 0, 0, 0, 0, - // j = 21/2, mj = 11/2 + 0, 0, 0, 0, -13.6941474306314551, 0, 0, 0, 0, 0, 0, 0, 0, 127.812042685893581, 0, 0, 0, 0, 0, 0, 0, 0, 38.3436128057680743, 0, -127.812042685893581, 0, -153.374451223072297, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 21.9106358890103282, 0, -230.061676834608446, 0, 306.748902446144595, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.73882948612629102, 0, 25.5624085371787162, 0, -30.6748902446144595, 0, 0, 0, 0, 0, 0, 1.02706105729735913, 0, 0, 0, 0, -1.36941474306314551, 0, -32.8659538335154923, 0, 0, 0, 0, 0, 0, -4.79295160072100929, 0, 76.6872256115361487, 0, 76.6872256115361487, 0, 0, 0, 0, 0, 0, 0, 0, -1.36941474306314551, 0, 76.6872256115361487, 0, -255.624085371787162, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.02706105729735913, 0, -32.8659538335154923, 0, 76.6872256115361487, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 21/2, mj = 13/2 + 0, 1.89380701562144799, 0, 0, 0, 0, -2.52507602082859732, 0, -60.6018244998863357, 0, 0, 0, 0, 0, 0, -8.83776607290009063, 0, 141.40425716640145, 0, 141.40425716640145, 0, 0, 0, 0, 0, 0, 0, 0, -2.52507602082859732, 0, 141.40425716640145, 0, -471.347523888004833, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.89380701562144799, 0, -60.6018244998863357, 0, 141.40425716640145, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 8.83776607290009063, 0, 0, 0, 0, 0, 0, -35.3510642916003625, 0, -47.1347523888004833, 0, 0, 0, 0, 0, 0, 0, 0, -17.6755321458001813, 0, 235.673761944002417, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 25.2507602082859732, 0, -141.40425716640145, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1.26253801041429866, 0, 6.73353605554292619, 0, 0, 0, 0, 0, 0, 0, - // j = 21/2, mj = 15/2 + 0, 0, 0, 0, 18.7477329620641734, 0, 0, 0, 0, 0, 0, -74.9909318482566936, 0, -99.9879091310089248, 0, 0, 0, 0, 0, 0, 0, 0, -37.4954659241283468, 0, 499.939545655044624, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 53.5649513201833526, 0, -299.963727393026774, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.67824756600916763, 0, 14.2839870187155607, 0, 0, 0, 0, 0, 0, 0, 0, -1.19033225155963006, 0, 0, 0, 0, 7.14199350935778034, 0, 21.425980528073341, 0, 0, 0, 0, 0, 0, 0, 0, -149.981863696513387, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -7.14199350935778034, 0, 149.981863696513387, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.19033225155963006, 0, -21.425980528073341, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 21/2, mj = 17/2 + 0, -2.99560380741275319, 0, 0, 0, 0, 17.9736228444765191, 0, 53.9208685334295574, 0, 0, 0, 0, 0, 0, 0, 0, -377.446079734006901, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -17.9736228444765191, 0, 377.446079734006901, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.99560380741275319, 0, -53.9208685334295574, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -6.74010856667869467, 0, 0, 0, 0, 0, 0, 62.9076799556678169, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -94.3615199335017254, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 26.9604342667147787, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.748900951853188297, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 21/2, mj = 19/2 + 0, 0, 0, 0, -21.3140947475175515, 0, 0, 0, 0, 0, 0, 198.931550976830481, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -298.397326465245721, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 85.2563789900702061, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.36823274972417239, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.1841163748620862, 0, 0, 0, 0, -14.2093964983450344, 0, 0, 0, 0, 0, 0, 0, 0, 29.8397326465245721, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -14.2093964983450344, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.1841163748620862, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 21/2, mj = 21/2 + 0, 5.42630291944221461, 0, 0, 0, 0, -65.1156350333065753, 0, 0, 0, 0, 0, 0, 0, 0, 136.742833569943808, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -65.1156350333065753, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 5.42630291944221461, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 21/2, mj = -21/2 + 0, 5.96893321138643607, 0, 0, 0, 0, -89.533998170796541, 0, 0, 0, 0, 0, 0, 0, 0, 250.695194878230315, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -179.067996341593082, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 29.8446660569321803, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.542630291944221461, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -5.42630291944221461, 0, 0, 0, 0, 0, 0, 65.1156350333065753, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -136.742833569943808, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 65.1156350333065753, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -5.42630291944221461, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 21/2, mj = -19/2 + 0, 0, 0, 0, 24.8664438721038101, 0, 0, 0, 0, 0, 0, -298.397326465245721, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 626.634385577016015, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -298.397326465245721, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 24.8664438721038101, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.06570473737587758, 0, 0, 0, 0, -8.88087281146564647, 0, -21.3140947475175515, 0, 0, 0, 0, 0, 0, 4.97328877442076202, 0, 198.931550976830481, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 10.6570473737587758, 0, -298.397326465245721, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -4.14440731201730169, 0, 85.2563789900702061, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.11841163748620862, 0, -2.36823274972417239, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 21/2, mj = -17/2 + 0, -3.37005428333934733, 0, 0, 0, 0, 28.0837856944945611, 0, 67.4010856667869467, 0, 0, 0, 0, 0, 0, -15.7269199889169542, 0, -629.076799556678169, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -33.7005428333934733, 0, 943.615199335017254, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 13.1057666574307952, 0, -269.604342667147787, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.374450475926594148, 0, 7.48900951853188297, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 8.98681142223825956, 0, 0, 0, 0, 0, 0, -53.9208685334295574, 0, -53.9208685334295574, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 377.446079734006901, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 53.9208685334295574, 0, -377.446079734006901, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -8.98681142223825956, 0, 53.9208685334295574, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 21/2, mj = -15/2 + 0, 0, 0, 0, -22.6163127796329711, 0, 0, 0, 0, 0, 0, 135.697876677797827, 0, 135.697876677797827, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -949.885136744584786, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -135.697876677797827, 0, 949.885136744584786, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 22.6163127796329711, 0, -135.697876677797827, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1.0415407201146763, 0, 0, 0, 0, 3.1246221603440289, 0, 37.4954659241283468, 0, 0, 0, 0, 0, 0, 6.2492443206880578, 0, -149.981863696513387, 0, -99.9879091310089248, 0, 0, 0, 0, 0, 0, 0, 0, -0.892749188669722543, 0, -74.9909318482566936, 0, 499.939545655044624, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.82703909745412139, 0, 107.129902640366705, 0, -299.963727393026774, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.148791531444953757, 0, -5.35649513201833526, 0, 14.2839870187155607, 0, 0, 0, 0, 0, 0, 0, - // j = 21/2, mj = -13/2 + 0, 2.20944151822502266, 0, 0, 0, 0, -6.62832455467506797, 0, -79.5398946561008156, 0, 0, 0, 0, 0, 0, -13.2566491093501359, 0, 318.159578624403263, 0, 212.106385749602175, 0, 0, 0, 0, 0, 0, 0, 0, 1.89380701562144799, 0, 159.079789312201631, 0, -1060.53192874801088, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 5.99705554946791864, 0, -227.256841874573759, 0, 636.319157248806525, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.315634502603574665, 0, 11.3628420937286879, 0, -30.3009122499431679, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -9.46903507810723996, 0, 0, 0, 0, 0, 0, 12.6253801041429866, 0, 101.003040833143893, 0, 0, 0, 0, 0, 0, 0, 0, 44.1888303645004531, 0, -235.673761944002417, 0, -141.40425716640145, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 12.6253801041429866, 0, -235.673761944002417, 0, 471.347523888004833, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -9.46903507810723996, 0, 101.003040833143893, 0, -141.40425716640145, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 21/2, mj = -11/2 + 0, 0, 0, 0, 17.4600379740551053, 0, 0, 0, 0, 0, 0, -23.2800506320734737, 0, -186.24040505658779, 0, 0, 0, 0, 0, 0, 0, 0, -81.480177212257158, 0, 434.560945132038176, 0, 260.736567079222906, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -23.2800506320734737, 0, 434.560945132038176, 0, -869.121890264076352, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 17.4600379740551053, 0, -186.24040505658779, 0, 260.736567079222906, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.855884214414465945, 0, 0, 0, 0, 0.855884214414465945, 0, -41.0824422918943654, 0, 0, 0, 0, 0, 0, -2.39647580036050465, 0, 0, 0, 191.718064028840372, 0, 0, 0, 0, 0, 0, 0, 0, -3.76589054342365016, 0, 115.030838417304223, 0, -191.718064028840372, 0, -153.374451223072297, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1.19823790018025232, 0, 65.7319076670309846, 0, -345.092515251912669, 0, 306.748902446144595, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.171176842882893189, 0, -8.21648845837887307, 0, 38.3436128057680743, 0, -30.6748902446144595, 0, 0, 0, 0, 0, - // j = 21/2, mj = -9/2 + 0, -1.39765306947884843, 0, 0, 0, 0, -1.39765306947884843, 0, 67.0873473349847245, 0, 0, 0, 0, 0, 0, 3.9134285945407756, 0, 0, 0, -313.074287563262048, 0, 0, 0, 0, 0, 0, 0, 0, 6.14967350570693308, 0, -187.844572537957229, 0, 313.074287563262048, 0, 250.459430050609638, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.9567142972703878, 0, -107.339755735975559, 0, 563.533717613871686, 0, -500.918860101219276, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.279530613895769685, 0, 13.4174694669969449, 0, -62.6148575126524095, 0, 50.0918860101219276, 0, 0, 0, 0, 0, 0, 0, 0, 0, 7.82685718908155119, 0, 0, 0, 0, 0, 0, 15.6537143781631024, 0, -109.576000647141717, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -109.576000647141717, 0, 262.98240155314012, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -15.6537143781631024, 0, 109.576000647141717, 0, 0, 0, -125.229715025304819, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -7.82685718908155119, 0, 109.576000647141717, 0, -262.98240155314012, 0, 125.229715025304819, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 21/2, mj = -7/2 + 0, 0, 0, 0, -11.4573457526736557, 0, 0, 0, 0, 0, 0, -22.9146915053473115, 0, 160.40284053743118, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 160.40284053743118, 0, -384.966817289834833, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 22.9146915053473115, 0, -160.40284053743118, 0, 0, 0, 183.317532042778492, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 11.4573457526736557, 0, -160.40284053743118, 0, 384.966817289834833, 0, -183.317532042778492, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.572867287633682787, 0, 0, 0, 0, -2.10051338799017022, 0, 32.0805681074862361, 0, 0, 0, 0, 0, 0, -2.673380675623853, 0, 85.5481816199632961, 0, -192.483408644917416, 0, 0, 0, 0, 0, 0, 0, 0, -1.14573457526736557, 0, 64.1611362149724721, 0, -320.805681074862361, 0, 256.644544859889888, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.190955762544560929, 0, 0, 0, -64.1611362149724721, 0, 171.096363239926592, 0, -73.3270128171113967, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.190955762544560929, 0, -10.693522702495412, 0, 64.1611362149724721, 0, -85.5481816199632961, 0, 24.4423376057037989, 0, 0, 0, - // j = 21/2, mj = -5/2 + 0, 0.757832188661416079, 0, 0, 0, 0, 2.77871802509185895, 0, -42.4386025650393004, 0, 0, 0, 0, 0, 0, 3.53655021375327503, 0, -113.169606840104801, 0, 254.631615390235802, 0, 0, 0, 0, 0, 0, 0, 0, 1.51566437732283216, 0, -84.8772051300786008, 0, 424.386025650393004, 0, -339.508820520314403, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.25261072955380536, 0, 0, 0, 84.8772051300786008, 0, -226.339213680209602, 0, 97.0025201486612581, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.25261072955380536, 0, 14.1462008550131001, 0, -84.8772051300786008, 0, 113.169606840104801, 0, -32.334173382887086, 0, 0, 0, 0, 0, 0, 0, -4.54699313196849647, 0, 0, 0, 0, 0, 0, -18.1879725278739859, 0, 72.7518901114959435, 0, 0, 0, 0, 0, 0, 0, 0, -27.2819587918109788, 0, 218.255670334487831, 0, -218.255670334487831, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -18.1879725278739859, 0, 218.255670334487831, 0, -436.511340668975661, 0, 166.290034540562157, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -4.54699313196849647, 0, 72.7518901114959435, 0, -218.255670334487831, 0, 166.290034540562157, 0, -27.7150057567603594, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 21/2, mj = -3/2 + 0, 0, 0, 0, 5.46480562883167061, 0, 0, 0, 0, 0, 0, 21.8592225153266825, 0, -87.4368900613067298, 0, 0, 0, 0, 0, 0, 0, 0, 32.7888337729900237, 0, -262.310670183920189, 0, 262.310670183920189, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 21.8592225153266825, 0, -262.310670183920189, 0, 524.621340367840379, 0, -199.85574871155824, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 5.46480562883167061, 0, -87.4368900613067298, 0, 262.310670183920189, 0, -199.85574871155824, 0, 33.3092914519263733, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.210184831878141177, 0, 0, 0, 0, 1.05092415939070589, 0, -12.6110899126884706, 0, 0, 0, 0, 0, 0, 2.10184831878141177, 0, -50.4443596507538826, 0, 84.073932751256471, 0, 0, 0, 0, 0, 0, 0, 0, 2.10184831878141177, 0, -75.6665394761308239, 0, 252.221798253769413, 0, -134.518292402010354, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.05092415939070589, 0, -50.4443596507538826, 0, 252.221798253769413, 0, -269.036584804020707, 0, 57.650696743718723, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.210184831878141177, 0, -12.6110899126884706, 0, 84.073932751256471, 0, -134.518292402010354, 0, 57.650696743718723, 0, -5.12450637721944204, 0, - // j = 21/2, mj = -1/2 + 0, -0.230245947330177705, 0, 0, 0, 0, -1.15122973665088853, 0, 13.8147568398106623, 0, 0, 0, 0, 0, 0, -2.30245947330177705, 0, 55.2590273592426493, 0, -92.0983789320710822, 0, 0, 0, 0, 0, 0, 0, 0, -2.30245947330177705, 0, 82.888541038863974, 0, -276.295136796213247, 0, 147.357406291313732, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1.15122973665088853, 0, 55.2590273592426493, 0, -276.295136796213247, 0, 294.714812582627463, 0, -63.1531741248487421, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.230245947330177705, 0, 13.8147568398106623, 0, -92.0983789320710822, 0, 147.357406291313732, 0, -63.1531741248487421, 0, 5.61361547776433263, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 21/2, mj = 1/2 + 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.230245947330177705, 0, 0, 0, 0, 1.15122973665088853, 0, -13.8147568398106623, 0, 0, 0, 0, 0, 0, 2.30245947330177705, 0, -55.2590273592426493, 0, 92.0983789320710822, 0, 0, 0, 0, 0, 0, 0, 0, 2.30245947330177705, 0, -82.888541038863974, 0, 276.295136796213247, 0, -147.357406291313732, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.15122973665088853, 0, -55.2590273592426493, 0, 276.295136796213247, 0, -294.714812582627463, 0, 63.1531741248487421, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.230245947330177705, 0, -13.8147568398106623, 0, 92.0983789320710822, 0, -147.357406291313732, 0, 63.1531741248487421, 0, -5.61361547776433263, 0, - // j = 21/2, mj = 3/2 + 0, -0.210184831878141177, 0, 0, 0, 0, -1.05092415939070589, 0, 12.6110899126884706, 0, 0, 0, 0, 0, 0, -2.10184831878141177, 0, 50.4443596507538826, 0, -84.073932751256471, 0, 0, 0, 0, 0, 0, 0, 0, -2.10184831878141177, 0, 75.6665394761308239, 0, -252.221798253769413, 0, 134.518292402010354, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1.05092415939070589, 0, 50.4443596507538826, 0, -252.221798253769413, 0, 269.036584804020707, 0, -57.650696743718723, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.210184831878141177, 0, 12.6110899126884706, 0, -84.073932751256471, 0, 134.518292402010354, 0, -57.650696743718723, 0, 5.12450637721944204, 0, 0, 0, 0, 0, 5.46480562883167061, 0, 0, 0, 0, 0, 0, 21.8592225153266825, 0, -87.4368900613067298, 0, 0, 0, 0, 0, 0, 0, 0, 32.7888337729900237, 0, -262.310670183920189, 0, 262.310670183920189, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 21.8592225153266825, 0, -262.310670183920189, 0, 524.621340367840379, 0, -199.85574871155824, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 5.46480562883167061, 0, -87.4368900613067298, 0, 262.310670183920189, 0, -199.85574871155824, 0, 33.3092914519263733, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 21/2, mj = 5/2 + 0, 0, 0, 0, -4.54699313196849647, 0, 0, 0, 0, 0, 0, -18.1879725278739859, 0, 72.7518901114959435, 0, 0, 0, 0, 0, 0, 0, 0, -27.2819587918109788, 0, 218.255670334487831, 0, -218.255670334487831, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -18.1879725278739859, 0, 218.255670334487831, 0, -436.511340668975661, 0, 166.290034540562157, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -4.54699313196849647, 0, 72.7518901114959435, 0, -218.255670334487831, 0, 166.290034540562157, 0, -27.7150057567603594, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.757832188661416079, 0, 0, 0, 0, -2.77871802509185895, 0, 42.4386025650393004, 0, 0, 0, 0, 0, 0, -3.53655021375327503, 0, 113.169606840104801, 0, -254.631615390235802, 0, 0, 0, 0, 0, 0, 0, 0, -1.51566437732283216, 0, 84.8772051300786008, 0, -424.386025650393004, 0, 339.508820520314403, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.25261072955380536, 0, 0, 0, -84.8772051300786008, 0, 226.339213680209602, 0, -97.0025201486612581, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.25261072955380536, 0, -14.1462008550131001, 0, 84.8772051300786008, 0, -113.169606840104801, 0, 32.334173382887086, 0, 0, 0, - // j = 21/2, mj = 7/2 + 0, 0.572867287633682787, 0, 0, 0, 0, 2.10051338799017022, 0, -32.0805681074862361, 0, 0, 0, 0, 0, 0, 2.673380675623853, 0, -85.5481816199632961, 0, 192.483408644917416, 0, 0, 0, 0, 0, 0, 0, 0, 1.14573457526736557, 0, -64.1611362149724721, 0, 320.805681074862361, 0, -256.644544859889888, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.190955762544560929, 0, 0, 0, 64.1611362149724721, 0, -171.096363239926592, 0, 73.3270128171113967, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.190955762544560929, 0, 10.693522702495412, 0, -64.1611362149724721, 0, 85.5481816199632961, 0, -24.4423376057037989, 0, 0, 0, 0, 0, 0, 0, -11.4573457526736557, 0, 0, 0, 0, 0, 0, -22.9146915053473115, 0, 160.40284053743118, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 160.40284053743118, 0, -384.966817289834833, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 22.9146915053473115, 0, -160.40284053743118, 0, 0, 0, 183.317532042778492, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 11.4573457526736557, 0, -160.40284053743118, 0, 384.966817289834833, 0, -183.317532042778492, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 21/2, mj = 9/2 + 0, 0, 0, 0, 7.82685718908155119, 0, 0, 0, 0, 0, 0, 15.6537143781631024, 0, -109.576000647141717, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -109.576000647141717, 0, 262.98240155314012, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -15.6537143781631024, 0, 109.576000647141717, 0, 0, 0, -125.229715025304819, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -7.82685718908155119, 0, 109.576000647141717, 0, -262.98240155314012, 0, 125.229715025304819, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.39765306947884843, 0, 0, 0, 0, 1.39765306947884843, 0, -67.0873473349847245, 0, 0, 0, 0, 0, 0, -3.9134285945407756, 0, 0, 0, 313.074287563262048, 0, 0, 0, 0, 0, 0, 0, 0, -6.14967350570693308, 0, 187.844572537957229, 0, -313.074287563262048, 0, -250.459430050609638, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1.9567142972703878, 0, 107.339755735975559, 0, -563.533717613871686, 0, 500.918860101219276, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.279530613895769685, 0, -13.4174694669969449, 0, 62.6148575126524095, 0, -50.0918860101219276, 0, 0, 0, 0, 0, - // j = 21/2, mj = 11/2 + 0, -0.855884214414465945, 0, 0, 0, 0, -0.855884214414465945, 0, 41.0824422918943654, 0, 0, 0, 0, 0, 0, 2.39647580036050465, 0, 0, 0, -191.718064028840372, 0, 0, 0, 0, 0, 0, 0, 0, 3.76589054342365016, 0, -115.030838417304223, 0, 191.718064028840372, 0, 153.374451223072297, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.19823790018025232, 0, -65.7319076670309846, 0, 345.092515251912669, 0, -306.748902446144595, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.171176842882893189, 0, 8.21648845837887307, 0, -38.3436128057680743, 0, 30.6748902446144595, 0, 0, 0, 0, 0, 0, 0, 0, 0, 17.4600379740551053, 0, 0, 0, 0, 0, 0, -23.2800506320734737, 0, -186.24040505658779, 0, 0, 0, 0, 0, 0, 0, 0, -81.480177212257158, 0, 434.560945132038176, 0, 260.736567079222906, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -23.2800506320734737, 0, 434.560945132038176, 0, -869.121890264076352, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 17.4600379740551053, 0, -186.24040505658779, 0, 260.736567079222906, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 21/2, mj = 13/2 + 0, 0, 0, 0, -9.46903507810723996, 0, 0, 0, 0, 0, 0, 12.6253801041429866, 0, 101.003040833143893, 0, 0, 0, 0, 0, 0, 0, 0, 44.1888303645004531, 0, -235.673761944002417, 0, -141.40425716640145, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 12.6253801041429866, 0, -235.673761944002417, 0, 471.347523888004833, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -9.46903507810723996, 0, 101.003040833143893, 0, -141.40425716640145, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.20944151822502266, 0, 0, 0, 0, 6.62832455467506797, 0, 79.5398946561008156, 0, 0, 0, 0, 0, 0, 13.2566491093501359, 0, -318.159578624403263, 0, -212.106385749602175, 0, 0, 0, 0, 0, 0, 0, 0, -1.89380701562144799, 0, -159.079789312201631, 0, 1060.53192874801088, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -5.99705554946791864, 0, 227.256841874573759, 0, -636.319157248806525, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.315634502603574665, 0, -11.3628420937286879, 0, 30.3009122499431679, 0, 0, 0, 0, 0, 0, 0, - // j = 21/2, mj = 15/2 + 0, 1.0415407201146763, 0, 0, 0, 0, -3.1246221603440289, 0, -37.4954659241283468, 0, 0, 0, 0, 0, 0, -6.2492443206880578, 0, 149.981863696513387, 0, 99.9879091310089248, 0, 0, 0, 0, 0, 0, 0, 0, 0.892749188669722543, 0, 74.9909318482566936, 0, -499.939545655044624, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.82703909745412139, 0, -107.129902640366705, 0, 299.963727393026774, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.148791531444953757, 0, 5.35649513201833526, 0, -14.2839870187155607, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -22.6163127796329711, 0, 0, 0, 0, 0, 0, 135.697876677797827, 0, 135.697876677797827, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -949.885136744584786, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -135.697876677797827, 0, 949.885136744584786, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 22.6163127796329711, 0, -135.697876677797827, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 21/2, mj = 17/2 + 0, 0, 0, 0, 8.98681142223825956, 0, 0, 0, 0, 0, 0, -53.9208685334295574, 0, -53.9208685334295574, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 377.446079734006901, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 53.9208685334295574, 0, -377.446079734006901, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -8.98681142223825956, 0, 53.9208685334295574, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 3.37005428333934733, 0, 0, 0, 0, -28.0837856944945611, 0, -67.4010856667869467, 0, 0, 0, 0, 0, 0, 15.7269199889169542, 0, 629.076799556678169, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 33.7005428333934733, 0, -943.615199335017254, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -13.1057666574307952, 0, 269.604342667147787, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.374450475926594148, 0, -7.48900951853188297, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 21/2, mj = 19/2 + 0, -1.06570473737587758, 0, 0, 0, 0, 8.88087281146564647, 0, 21.3140947475175515, 0, 0, 0, 0, 0, 0, -4.97328877442076202, 0, -198.931550976830481, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -10.6570473737587758, 0, 298.397326465245721, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 4.14440731201730169, 0, -85.2563789900702061, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.11841163748620862, 0, 2.36823274972417239, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 24.8664438721038101, 0, 0, 0, 0, 0, 0, -298.397326465245721, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 626.634385577016015, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -298.397326465245721, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 24.8664438721038101, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 21/2, mj = 21/2 + 0, 0, 0, 0, -5.42630291944221461, 0, 0, 0, 0, 0, 0, 65.1156350333065753, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -136.742833569943808, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 65.1156350333065753, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -5.42630291944221461, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -5.96893321138643607, 0, 0, 0, 0, 89.533998170796541, 0, 0, 0, 0, 0, 0, 0, 0, -250.695194878230315, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 179.067996341593082, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -29.8446660569321803, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.542630291944221461, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 23/2, mj = -23/2 + 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -6.10308329187281232, 0, 0, 0, 0, 91.5462493780921848, 0, 0, 0, 0, 0, 0, 0, 0, -256.329498258658117, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 183.09249875618437, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -30.5154164593640616, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.554825753806619302, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 23/2, mj = -21/2 + 0, -1.27258083654638245, 0, 0, 0, 0, 19.0887125481957368, 0, 0, 0, 0, 0, 0, 0, 0, -53.4483951349480631, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 38.1774250963914736, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -6.36290418273191227, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.115689166958762041, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -25.4516167309276491, 0, 0, 0, 0, 0, 0, 305.419400771131789, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -641.380741619376757, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 305.419400771131789, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -25.4516167309276491, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 23/2, mj = -19/2 + 0, 0, 0, 0, -7.67395118221990013, 0, 0, 0, 0, 0, 0, 92.0874141866388015, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -193.383569791941483, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 92.0874141866388015, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -7.67395118221990013, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 3.45327803199895506, 0, 0, 0, 0, -28.7773169333246255, 0, -69.0655606399791011, 0, 0, 0, 0, 0, 0, 16.1152974826617903, 0, 644.611899306471611, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 34.5327803199895506, 0, -966.917848959707416, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -13.4294145688848252, 0, 276.262242559916405, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.383697559110995006, 0, -7.67395118221990013, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 23/2, mj = -17/2 + 0, 1.30521641151882637, 0, 0, 0, 0, -10.876803429323553, 0, -26.1043282303765273, 0, 0, 0, 0, 0, 0, 6.09100992042118971, 0, 243.640396816847588, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 13.0521641151882637, 0, -365.460595225271382, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -5.07584160035099142, 0, 104.417312921506109, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.145024045724314041, 0, -2.90048091448628081, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 23.2038473158902465, 0, 0, 0, 0, 0, 0, -139.223083895341479, 0, -139.223083895341479, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 974.561587267390353, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 139.223083895341479, 0, -974.561587267390353, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -23.2038473158902465, 0, 139.223083895341479, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 23/2, mj = -15/2 + 0, 0, 0, 0, 10.3770759875713254, 0, 0, 0, 0, 0, 0, -62.2624559254279527, 0, -62.2624559254279527, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 435.837191477995669, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 62.2624559254279527, 0, -435.837191477995669, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -10.3770759875713254, 0, 62.2624559254279527, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.26998537228122744, 0, 0, 0, 0, 6.80995611684368233, 0, 81.7194734021241879, 0, 0, 0, 0, 0, 0, 13.6199122336873647, 0, -326.877893608496752, 0, -217.918595738997834, 0, 0, 0, 0, 0, 0, 0, 0, -1.94570174766962352, 0, -163.438946804248376, 0, 1089.59297869498917, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -6.16138886762047449, 0, 233.484209720354823, 0, -653.755787216993503, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.32428362461160392, 0, -11.6742104860177411, 0, 31.1312279627139763, 0, 0, 0, 0, 0, 0, 0, - // j = 23/2, mj = -13/2 + 0, -1.16447792575524938, 0, 0, 0, 0, 3.49343377726574814, 0, 41.9212053271889777, 0, 0, 0, 0, 0, 0, 6.98686755453149629, 0, -167.684821308755911, 0, -111.789880872503941, 0, 0, 0, 0, 0, 0, 0, 0, -0.998123936361642327, 0, -83.8424106543779555, 0, 558.949404362519703, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -3.16072579847853403, 0, 119.774872363397079, 0, -335.369642617511822, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.166353989393607054, 0, -5.98874361816985396, 0, 15.9699829817862772, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -17.9662308545095619, 0, 0, 0, 0, 0, 0, 23.9549744726794158, 0, 191.639795781435327, 0, 0, 0, 0, 0, 0, 0, 0, 83.8424106543779555, 0, -447.159523490015762, 0, -268.295714094009457, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 23.9549744726794158, 0, -447.159523490015762, 0, 894.319046980031525, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -17.9662308545095619, 0, 191.639795781435327, 0, -268.295714094009457, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 23/2, mj = -11/2 + 0, 0, 0, 0, -10.3728082201740557, 0, 0, 0, 0, 0, 0, 13.8304109602320742, 0, 110.643287681856594, 0, 0, 0, 0, 0, 0, 0, 0, 48.4064383608122598, 0, -258.167671257665386, 0, -154.900602754599231, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 13.8304109602320742, 0, -258.167671257665386, 0, 516.335342515330771, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -10.3728082201740557, 0, 110.643287681856594, 0, -154.900602754599231, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.44066780835750773, 0, 0, 0, 0, 1.44066780835750773, 0, -69.1520548011603712, 0, 0, 0, 0, 0, 0, -4.03386986340102165, 0, 0, 0, 322.709589072081732, 0, 0, 0, 0, 0, 0, 0, 0, -6.33893835677303403, 0, 193.625753443249039, 0, -322.709589072081732, 0, -258.167671257665386, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.01693493170051083, 0, 110.643287681856594, 0, -580.877260329747118, 0, 516.335342515330771, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.288133561671501547, 0, -13.8304109602320742, 0, 64.5419178144163464, 0, -51.6335342515330771, 0, 0, 0, 0, 0, - // j = 23/2, mj = -9/2 + 0, 0.924460610246778137, 0, 0, 0, 0, 0.924460610246778137, 0, -44.3741092918453506, 0, 0, 0, 0, 0, 0, -2.58848970869097878, 0, 0, 0, 207.079176695278303, 0, 0, 0, 0, 0, 0, 0, 0, -4.0676266850858238, 0, 124.247506017166982, 0, -207.079176695278303, 0, -165.663341356222642, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1.29424485434548939, 0, 70.998574866952561, 0, -372.742518051500945, 0, 331.326682712445284, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.184892122049355627, 0, -8.87482185836907012, 0, 41.4158353390556606, 0, -33.1326682712445284, 0, 0, 0, 0, 0, 0, 0, 0, 0, 11.8330958111587602, 0, 0, 0, 0, 0, 0, 23.6661916223175203, 0, -165.663341356222642, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -165.663341356222642, 0, 397.592019254934341, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -23.6661916223175203, 0, 165.663341356222642, 0, 0, 0, -189.329532978540163, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -11.8330958111587602, 0, 165.663341356222642, 0, -397.592019254934341, 0, 189.329532978540163, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 23/2, mj = -7/2 + 0, 0, 0, 0, 8.36726229050048951, 0, 0, 0, 0, 0, 0, 16.734524581000979, 0, -117.141672067006853, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -117.141672067006853, 0, 281.140012960816447, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -16.734524581000979, 0, 117.141672067006853, 0, 0, 0, -133.876196648007832, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -8.36726229050048951, 0, 117.141672067006853, 0, -281.140012960816447, 0, 133.876196648007832, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.784430839734420891, 0, 0, 0, 0, -2.87624641235954327, 0, 43.9281270251275699, 0, 0, 0, 0, 0, 0, -3.66067725209396416, 0, 117.141672067006853, 0, -263.568762150765419, 0, 0, 0, 0, 0, 0, 0, 0, -1.56886167946884178, 0, 87.8562540502551398, 0, -439.281270251275699, 0, 351.425016201020559, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.261476946578140297, 0, 0, 0, -87.8562540502551398, 0, 234.283344134013706, 0, -100.407147486005874, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.261476946578140297, 0, -14.6427090083758566, 0, 87.8562540502551398, 0, -117.141672067006853, 0, 33.469049162001958, 0, 0, 0, - // j = 23/2, mj = -5/2 + 0, -0.607617515708582275, 0, 0, 0, 0, -2.22793089093146834, 0, 34.0265808796806074, 0, 0, 0, 0, 0, 0, -2.83554840664005062, 0, 90.7375490124816198, 0, -204.159485278083644, 0, 0, 0, 0, 0, 0, 0, 0, -1.21523503141716455, 0, 68.0531617593612148, 0, -340.265808796806074, 0, 272.212647037444859, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.202539171902860758, 0, 0, 0, -68.0531617593612148, 0, 181.47509802496324, 0, -77.7750420106985312, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.202539171902860758, 0, -11.3421936265602025, 0, 68.0531617593612148, 0, -90.7375490124816198, 0, 25.9250140035661771, 0, 0, 0, 0, 0, 0, 0, -5.67109681328010124, 0, 0, 0, 0, 0, 0, -22.6843872531204049, 0, 90.7375490124816198, 0, 0, 0, 0, 0, 0, 0, 0, -34.0265808796806074, 0, 272.212647037444859, 0, -272.212647037444859, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -22.6843872531204049, 0, 272.212647037444859, 0, -544.425294074889719, 0, 207.400112028529417, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -5.67109681328010124, 0, 90.7375490124816198, 0, -272.212647037444859, 0, 207.400112028529417, 0, -34.5666853380882361, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 23/2, mj = -3/2 + 0, 0, 0, 0, -4.79295160072100929, 0, 0, 0, 0, 0, 0, -19.1718064028840372, 0, 76.6872256115361487, 0, 0, 0, 0, 0, 0, 0, 0, -28.7577096043260558, 0, 230.061676834608446, 0, -230.061676834608446, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -19.1718064028840372, 0, 230.061676834608446, 0, -460.123353669216892, 0, 175.285087112082626, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -4.79295160072100929, 0, 76.6872256115361487, 0, -230.061676834608446, 0, 175.285087112082626, 0, -29.2141811853471043, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.239647580036050465, 0, 0, 0, 0, 1.19823790018025232, 0, -14.3788548021630279, 0, 0, 0, 0, 0, 0, 2.39647580036050465, 0, -57.5154192086521115, 0, 95.8590320144201859, 0, 0, 0, 0, 0, 0, 0, 0, 2.39647580036050465, 0, -86.2731288129781673, 0, 287.577096043260558, 0, -153.374451223072297, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.19823790018025232, 0, -57.5154192086521115, 0, 287.577096043260558, 0, -306.748902446144595, 0, 65.7319076670309846, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.239647580036050465, 0, -14.3788548021630279, 0, 95.8590320144201859, 0, -153.374451223072297, 0, 65.7319076670309846, 0, -5.84283623706942085, 0, - // j = 23/2, mj = -1/2 + 0, 0.220443711424950199, 0, 0, 0, 0, 1.10221855712475099, 0, -13.2266226854970119, 0, 0, 0, 0, 0, 0, 2.20443711424950199, 0, -52.9064907419880478, 0, 88.1774845699800796, 0, 0, 0, 0, 0, 0, 0, 0, 2.20443711424950199, 0, -79.3597361129820716, 0, 264.532453709940239, 0, -141.083975311968127, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.10221855712475099, 0, -52.9064907419880478, 0, 264.532453709940239, 0, -282.167950623936255, 0, 60.4645608479863403, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.220443711424950199, 0, -13.2266226854970119, 0, 88.1774845699800796, 0, -141.083975311968127, 0, 60.4645608479863403, 0, -5.37462763093211914, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 23/2, mj = 1/2 + 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.220443711424950199, 0, 0, 0, 0, 1.10221855712475099, 0, -13.2266226854970119, 0, 0, 0, 0, 0, 0, 2.20443711424950199, 0, -52.9064907419880478, 0, 88.1774845699800796, 0, 0, 0, 0, 0, 0, 0, 0, 2.20443711424950199, 0, -79.3597361129820716, 0, 264.532453709940239, 0, -141.083975311968127, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.10221855712475099, 0, -52.9064907419880478, 0, 264.532453709940239, 0, -282.167950623936255, 0, 60.4645608479863403, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.220443711424950199, 0, -13.2266226854970119, 0, 88.1774845699800796, 0, -141.083975311968127, 0, 60.4645608479863403, 0, -5.37462763093211914, 0, - // j = 23/2, mj = 3/2 + 0, 0.239647580036050465, 0, 0, 0, 0, 1.19823790018025232, 0, -14.3788548021630279, 0, 0, 0, 0, 0, 0, 2.39647580036050465, 0, -57.5154192086521115, 0, 95.8590320144201859, 0, 0, 0, 0, 0, 0, 0, 0, 2.39647580036050465, 0, -86.2731288129781673, 0, 287.577096043260558, 0, -153.374451223072297, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.19823790018025232, 0, -57.5154192086521115, 0, 287.577096043260558, 0, -306.748902446144595, 0, 65.7319076670309846, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.239647580036050465, 0, -14.3788548021630279, 0, 95.8590320144201859, 0, -153.374451223072297, 0, 65.7319076670309846, 0, -5.84283623706942085, 0, 0, 0, 0, 0, 4.79295160072100929, 0, 0, 0, 0, 0, 0, 19.1718064028840372, 0, -76.6872256115361487, 0, 0, 0, 0, 0, 0, 0, 0, 28.7577096043260558, 0, -230.061676834608446, 0, 230.061676834608446, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 19.1718064028840372, 0, -230.061676834608446, 0, 460.123353669216892, 0, -175.285087112082626, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 4.79295160072100929, 0, -76.6872256115361487, 0, 230.061676834608446, 0, -175.285087112082626, 0, 29.2141811853471043, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 23/2, mj = 5/2 + 0, 0, 0, 0, 5.67109681328010124, 0, 0, 0, 0, 0, 0, 22.6843872531204049, 0, -90.7375490124816198, 0, 0, 0, 0, 0, 0, 0, 0, 34.0265808796806074, 0, -272.212647037444859, 0, 272.212647037444859, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 22.6843872531204049, 0, -272.212647037444859, 0, 544.425294074889719, 0, -207.400112028529417, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 5.67109681328010124, 0, -90.7375490124816198, 0, 272.212647037444859, 0, -207.400112028529417, 0, 34.5666853380882361, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.607617515708582275, 0, 0, 0, 0, -2.22793089093146834, 0, 34.0265808796806074, 0, 0, 0, 0, 0, 0, -2.83554840664005062, 0, 90.7375490124816198, 0, -204.159485278083644, 0, 0, 0, 0, 0, 0, 0, 0, -1.21523503141716455, 0, 68.0531617593612148, 0, -340.265808796806074, 0, 272.212647037444859, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.202539171902860758, 0, 0, 0, -68.0531617593612148, 0, 181.47509802496324, 0, -77.7750420106985312, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.202539171902860758, 0, -11.3421936265602025, 0, 68.0531617593612148, 0, -90.7375490124816198, 0, 25.9250140035661771, 0, 0, 0, - // j = 23/2, mj = 7/2 + 0, -0.784430839734420891, 0, 0, 0, 0, -2.87624641235954327, 0, 43.9281270251275699, 0, 0, 0, 0, 0, 0, -3.66067725209396416, 0, 117.141672067006853, 0, -263.568762150765419, 0, 0, 0, 0, 0, 0, 0, 0, -1.56886167946884178, 0, 87.8562540502551398, 0, -439.281270251275699, 0, 351.425016201020559, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.261476946578140297, 0, 0, 0, -87.8562540502551398, 0, 234.283344134013706, 0, -100.407147486005874, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.261476946578140297, 0, -14.6427090083758566, 0, 87.8562540502551398, 0, -117.141672067006853, 0, 33.469049162001958, 0, 0, 0, 0, 0, 0, 0, -8.36726229050048951, 0, 0, 0, 0, 0, 0, -16.734524581000979, 0, 117.141672067006853, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 117.141672067006853, 0, -281.140012960816447, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 16.734524581000979, 0, -117.141672067006853, 0, 0, 0, 133.876196648007832, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 8.36726229050048951, 0, -117.141672067006853, 0, 281.140012960816447, 0, -133.876196648007832, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 23/2, mj = 9/2 + 0, 0, 0, 0, -11.8330958111587602, 0, 0, 0, 0, 0, 0, -23.6661916223175203, 0, 165.663341356222642, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 165.663341356222642, 0, -397.592019254934341, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 23.6661916223175203, 0, -165.663341356222642, 0, 0, 0, 189.329532978540163, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 11.8330958111587602, 0, -165.663341356222642, 0, 397.592019254934341, 0, -189.329532978540163, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.924460610246778137, 0, 0, 0, 0, 0.924460610246778137, 0, -44.3741092918453506, 0, 0, 0, 0, 0, 0, -2.58848970869097878, 0, 0, 0, 207.079176695278303, 0, 0, 0, 0, 0, 0, 0, 0, -4.0676266850858238, 0, 124.247506017166982, 0, -207.079176695278303, 0, -165.663341356222642, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1.29424485434548939, 0, 70.998574866952561, 0, -372.742518051500945, 0, 331.326682712445284, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.184892122049355627, 0, -8.87482185836907012, 0, 41.4158353390556606, 0, -33.1326682712445284, 0, 0, 0, 0, 0, - // j = 23/2, mj = 11/2 + 0, 1.44066780835750773, 0, 0, 0, 0, 1.44066780835750773, 0, -69.1520548011603712, 0, 0, 0, 0, 0, 0, -4.03386986340102165, 0, 0, 0, 322.709589072081732, 0, 0, 0, 0, 0, 0, 0, 0, -6.33893835677303403, 0, 193.625753443249039, 0, -322.709589072081732, 0, -258.167671257665386, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.01693493170051083, 0, 110.643287681856594, 0, -580.877260329747118, 0, 516.335342515330771, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.288133561671501547, 0, -13.8304109602320742, 0, 64.5419178144163464, 0, -51.6335342515330771, 0, 0, 0, 0, 0, 0, 0, 0, 0, 10.3728082201740557, 0, 0, 0, 0, 0, 0, -13.8304109602320742, 0, -110.643287681856594, 0, 0, 0, 0, 0, 0, 0, 0, -48.4064383608122598, 0, 258.167671257665386, 0, 154.900602754599231, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -13.8304109602320742, 0, 258.167671257665386, 0, -516.335342515330771, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 10.3728082201740557, 0, -110.643287681856594, 0, 154.900602754599231, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 23/2, mj = 13/2 + 0, 0, 0, 0, 17.9662308545095619, 0, 0, 0, 0, 0, 0, -23.9549744726794158, 0, -191.639795781435327, 0, 0, 0, 0, 0, 0, 0, 0, -83.8424106543779555, 0, 447.159523490015762, 0, 268.295714094009457, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -23.9549744726794158, 0, 447.159523490015762, 0, -894.319046980031525, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 17.9662308545095619, 0, -191.639795781435327, 0, 268.295714094009457, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1.16447792575524938, 0, 0, 0, 0, 3.49343377726574814, 0, 41.9212053271889777, 0, 0, 0, 0, 0, 0, 6.98686755453149629, 0, -167.684821308755911, 0, -111.789880872503941, 0, 0, 0, 0, 0, 0, 0, 0, -0.998123936361642327, 0, -83.8424106543779555, 0, 558.949404362519703, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -3.16072579847853403, 0, 119.774872363397079, 0, -335.369642617511822, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.166353989393607054, 0, -5.98874361816985396, 0, 15.9699829817862772, 0, 0, 0, 0, 0, 0, 0, - // j = 23/2, mj = 15/2 + 0, -2.26998537228122744, 0, 0, 0, 0, 6.80995611684368233, 0, 81.7194734021241879, 0, 0, 0, 0, 0, 0, 13.6199122336873647, 0, -326.877893608496752, 0, -217.918595738997834, 0, 0, 0, 0, 0, 0, 0, 0, -1.94570174766962352, 0, -163.438946804248376, 0, 1089.59297869498917, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -6.16138886762047449, 0, 233.484209720354823, 0, -653.755787216993503, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.32428362461160392, 0, -11.6742104860177411, 0, 31.1312279627139763, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -10.3770759875713254, 0, 0, 0, 0, 0, 0, 62.2624559254279527, 0, 62.2624559254279527, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -435.837191477995669, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -62.2624559254279527, 0, 435.837191477995669, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 10.3770759875713254, 0, -62.2624559254279527, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 23/2, mj = 17/2 + 0, 0, 0, 0, -23.2038473158902465, 0, 0, 0, 0, 0, 0, 139.223083895341479, 0, 139.223083895341479, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -974.561587267390353, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -139.223083895341479, 0, 974.561587267390353, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 23.2038473158902465, 0, -139.223083895341479, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.30521641151882637, 0, 0, 0, 0, -10.876803429323553, 0, -26.1043282303765273, 0, 0, 0, 0, 0, 0, 6.09100992042118971, 0, 243.640396816847588, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 13.0521641151882637, 0, -365.460595225271382, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -5.07584160035099142, 0, 104.417312921506109, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.145024045724314041, 0, -2.90048091448628081, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 23/2, mj = 19/2 + 0, 3.45327803199895506, 0, 0, 0, 0, -28.7773169333246255, 0, -69.0655606399791011, 0, 0, 0, 0, 0, 0, 16.1152974826617903, 0, 644.611899306471611, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 34.5327803199895506, 0, -966.917848959707416, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -13.4294145688848252, 0, 276.262242559916405, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.383697559110995006, 0, -7.67395118221990013, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 7.67395118221990013, 0, 0, 0, 0, 0, 0, -92.0874141866388015, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 193.383569791941483, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -92.0874141866388015, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 7.67395118221990013, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 23/2, mj = 21/2 + 0, 0, 0, 0, 25.4516167309276491, 0, 0, 0, 0, 0, 0, -305.419400771131789, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 641.380741619376757, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -305.419400771131789, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 25.4516167309276491, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1.27258083654638245, 0, 0, 0, 0, 19.0887125481957368, 0, 0, 0, 0, 0, 0, 0, 0, -53.4483951349480631, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 38.1774250963914736, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -6.36290418273191227, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.115689166958762041, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 23/2, mj = 23/2 + 0, -6.10308329187281232, 0, 0, 0, 0, 91.5462493780921848, 0, 0, 0, 0, 0, 0, 0, 0, -256.329498258658117, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 183.09249875618437, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -30.5154164593640616, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.554825753806619302, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 23/2, mj = -23/2 + 0, 6.65790904567943162, 0, 0, 0, 0, -122.061665837456246, 0, 0, 0, 0, 0, 0, 0, 0, 439.421997014842487, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -439.421997014842487, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 122.061665837456246, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -6.65790904567943162, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -6.10308329187281232, 0, 0, 0, 0, 0, 0, 91.5462493780921848, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -256.329498258658117, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 183.09249875618437, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -30.5154164593640616, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.554825753806619302, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 23/2, mj = -21/2 + 0, 0, 0, 0, 29.2693592405667964, 0, 0, 0, 0, 0, 0, -439.040388608501947, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1229.31308810380545, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -878.080777217003893, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 146.346796202833982, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.66085084005152695, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.15689166958762041, 0, 0, 0, 0, -12.7258083654638245, 0, -25.4516167309276491, 0, 0, 0, 0, 0, 0, 15.2709700385565894, 0, 305.419400771131789, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 15.2709700385565894, 0, -641.380741619376757, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -12.7258083654638245, 0, 305.419400771131789, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.15689166958762041, 0, -25.4516167309276491, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 23/2, mj = -19/2 + 0, -3.83697559110995006, 0, 0, 0, 0, 42.2067315022094507, 0, 84.4134630044189014, 0, 0, 0, 0, 0, 0, -50.6480778026513408, 0, -1012.96155605302682, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -50.6480778026513408, 0, 2127.21926771135631, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 42.2067315022094507, 0, -1012.96155605302682, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -3.83697559110995006, 0, 84.4134630044189014, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 10.3598340959968652, 0, 0, 0, 0, 0, 0, -86.3319507999738764, 0, -69.0655606399791011, 0, 0, 0, 0, 0, 0, 0, 0, 48.3458924479853708, 0, 644.611899306471611, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 103.598340959968652, 0, -966.917848959707416, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -40.2882437066544757, 0, 276.262242559916405, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.15109267733298502, 0, -7.67395118221990013, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 23/2, mj = -17/2 + 0, 0, 0, 0, -27.4095446418953537, 0, 0, 0, 0, 0, 0, 228.412872015794614, 0, 182.730297612635691, 0, 0, 0, 0, 0, 0, 0, 0, -127.911208328844984, 0, -1705.48277771793312, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -274.095446418953537, 0, 2558.22416657689968, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 106.59267360737082, 0, -730.921190450542765, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -3.04550496021059485, 0, 20.3033664014039657, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1.16019236579451232, 0, 0, 0, 0, 5.80096182897256162, 0, 46.407694631780493, 0, 0, 0, 0, 0, 0, 6.96115419476707395, 0, -278.446167790682958, 0, -139.223083895341479, 0, 0, 0, 0, 0, 0, 0, 0, -6.96115419476707395, 0, 0, 0, 974.561587267390353, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -5.80096182897256162, 0, 278.446167790682958, 0, -974.561587267390353, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.16019236579451232, 0, -46.407694631780493, 0, 139.223083895341479, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 23/2, mj = -15/2 + 0, 2.59426899689283136, 0, 0, 0, 0, -12.9713449844641568, 0, -103.770759875713254, 0, 0, 0, 0, 0, 0, -15.5656139813569882, 0, 622.624559254279527, 0, 311.312279627139763, 0, 0, 0, 0, 0, 0, 0, 0, 15.5656139813569882, 0, 0, 0, -2179.18595738997834, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 12.9713449844641568, 0, -622.624559254279527, 0, 2179.18595738997834, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.59426899689283136, 0, 103.770759875713254, 0, -311.312279627139763, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -11.3499268614061372, 0, 0, 0, 0, 0, 0, 34.0497805842184116, 0, 136.199122336873647, 0, 0, 0, 0, 0, 0, 0, 0, 68.0995611684368233, 0, -544.796489347494586, 0, -217.918595738997834, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -9.72850873834811761, 0, -272.398244673747293, 0, 1089.59297869498917, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -30.8069443381023724, 0, 389.140349533924704, 0, -653.755787216993503, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.6214181230580196, 0, -19.4570174766962352, 0, 31.1312279627139763, 0, 0, 0, 0, 0, 0, 0, - // j = 23/2, mj = -13/2 + 0, 0, 0, 0, 22.1250805893497382, 0, 0, 0, 0, 0, 0, -66.3752417680492147, 0, -265.500967072196859, 0, 0, 0, 0, 0, 0, 0, 0, -132.750483536098429, 0, 1062.00386828878744, 0, 424.801547315514974, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 18.9643547908712042, 0, 531.001934144393718, 0, -2124.00773657757487, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 60.0537901710921467, 0, -758.574191634848168, 0, 1274.40464194654492, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -3.16072579847853403, 0, 37.9287095817424084, 0, -60.6859353307878535, 0, 0, 0, 0, 0, 0, 0, 0, 0.998123936361642327, 0, 0, 0, 0, -0.332707978787214109, 0, -53.8986925635286856, 0, 0, 0, 0, 0, 0, -5.98874361816985396, 0, 71.8649234180382475, 0, 287.45969367215299, 0, 0, 0, 0, 0, 0, 0, 0, -5.98874361816985396, 0, 251.527231963133866, 0, -670.739285235023644, 0, -268.295714094009457, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.332707978787214109, 0, 71.8649234180382475, 0, -670.739285235023644, 0, 894.319046980031525, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.998123936361642327, 0, -53.8986925635286856, 0, 287.45969367215299, 0, -268.295714094009457, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 23/2, mj = -11/2 + 0, -1.72880137002900928, 0, 0, 0, 0, 0.576267123343003093, 0, 93.3552739815665011, 0, 0, 0, 0, 0, 0, 10.3728082201740557, 0, -124.473698642088668, 0, -497.894794568354673, 0, 0, 0, 0, 0, 0, 0, 0, 10.3728082201740557, 0, -435.657945247310338, 0, 1161.75452065949424, 0, 464.701808263797694, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.576267123343003093, 0, -124.473698642088668, 0, 1161.75452065949424, 0, -1549.00602754599231, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1.72880137002900928, 0, 93.3552739815665011, 0, -497.894794568354673, 0, 464.701808263797694, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 10.0846746585025541, 0, 0, 0, 0, 0, 0, 10.0846746585025541, 0, -161.354794536040866, 0, 0, 0, 0, 0, 0, 0, 0, -28.2370890438071516, 0, 0, 0, 451.793424700914425, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -44.3725684974112382, 0, 451.793424700914425, 0, -451.793424700914425, 0, -258.167671257665386, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -14.1185445219035758, 0, 258.167671257665386, 0, -813.228164461645965, 0, 516.335342515330771, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.01693493170051083, 0, -32.2709589072081732, 0, 90.358684940182885, 0, -51.6335342515330771, 0, 0, 0, 0, 0, - // j = 23/2, mj = -9/2 + 0, 0, 0, 0, -15.7158303741952283, 0, 0, 0, 0, 0, 0, -15.7158303741952283, 0, 251.453285987123653, 0, 0, 0, 0, 0, 0, 0, 0, 44.0043250477466393, 0, 0, 0, -704.06920076394623, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 69.1496536464590047, 0, -704.06920076394623, 0, 704.06920076394623, 0, 402.325257579397845, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 22.0021625238733197, 0, -402.325257579397845, 0, 1267.32456137510321, 0, -804.650515158795691, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -3.14316607483904567, 0, 50.2906571974247307, 0, -140.813840152789246, 0, 80.4650515158795691, 0, 0, 0, 0, 0, 0, -0.73956848819742251, 0, 0, 0, 0, -2.21870546459226753, 0, 47.3323832446350406, 0, 0, 0, 0, 0, 0, -1.47913697639484502, 0, 94.6647664892700813, 0, -331.326682712445284, 0, 0, 0, 0, 0, 0, 0, 0, 1.47913697639484502, 0, 0, 0, -331.326682712445284, 0, 530.122692339912455, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.21870546459226753, 0, -94.6647664892700813, 0, 331.326682712445284, 0, 0, 0, -189.329532978540163, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.73956848819742251, 0, -47.3323832446350406, 0, 331.326682712445284, 0, -530.122692339912455, 0, 189.329532978540163, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 23/2, mj = -7/2 + 0, 1.04590778631256119, 0, 0, 0, 0, 3.13772335893768356, 0, -66.938098324003916, 0, 0, 0, 0, 0, 0, 2.09181557262512238, 0, -133.876196648007832, 0, 468.566688268027412, 0, 0, 0, 0, 0, 0, 0, 0, -2.09181557262512238, 0, 0, 0, 468.566688268027412, 0, -749.70670122884386, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -3.13772335893768356, 0, 133.876196648007832, 0, -468.566688268027412, 0, 0, 0, 267.752393296015664, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1.04590778631256119, 0, 66.938098324003916, 0, -468.566688268027412, 0, 749.70670122884386, 0, -267.752393296015664, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -7.05987755760978802, 0, 0, 0, 0, 0, 0, -25.8862177112358894, 0, 131.78438107538271, 0, 0, 0, 0, 0, 0, 0, 0, -32.9460952688456774, 0, 351.425016201020559, 0, -474.423771871377755, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -14.119755115219576, 0, 263.568762150765419, 0, -790.706286452296258, 0, 451.832163687026433, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.35329251920326267, 0, 0, 0, -158.141257290459252, 0, 301.221442458017622, 0, -100.407147486005874, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.35329251920326267, 0, -43.9281270251275699, 0, 158.141257290459252, 0, -150.610721229008811, 0, 33.469049162001958, 0, 0, 0, - // j = 23/2, mj = -5/2 + 0, 0, 0, 0, 9.11426273562873413, 0, 0, 0, 0, 0, 0, 33.4189633639720251, 0, -170.132904398403037, 0, 0, 0, 0, 0, 0, 0, 0, 42.5332260996007593, 0, -453.687745062408099, 0, 612.478455834250933, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 18.2285254712574683, 0, -340.265808796806074, 0, 1020.79742639041822, 0, -583.312815080238984, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -3.03808757854291138, 0, 0, 0, 204.159485278083644, 0, -388.875210053492656, 0, 129.625070017830885, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -3.03808757854291138, 0, 56.7109681328010124, 0, -204.159485278083644, 0, 194.437605026746328, 0, -43.2083566726102951, 0, 0, 0, 0, 0.405078343805721517, 0, 0, 0, 0, 2.02539171902860758, 0, -28.3554840664005062, 0, 0, 0, 0, 0, 0, 4.05078343805721517, 0, -113.421936265602025, 0, 226.843872531204049, 0, 0, 0, 0, 0, 0, 0, 0, 4.05078343805721517, 0, -170.132904398403037, 0, 680.531617593612148, 0, -453.687745062408099, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.02539171902860758, 0, -113.421936265602025, 0, 680.531617593612148, 0, -907.375490124816198, 0, 259.250140035661771, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.405078343805721517, 0, -28.3554840664005062, 0, 226.843872531204049, 0, -453.687745062408099, 0, 259.250140035661771, 0, -34.5666853380882361, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 23/2, mj = -3/2 + 0, -0.479295160072100929, 0, 0, 0, 0, -2.39647580036050465, 0, 33.5506612050470651, 0, 0, 0, 0, 0, 0, -4.79295160072100929, 0, 134.20264482018826, 0, -268.40528964037652, 0, 0, 0, 0, 0, 0, 0, 0, -4.79295160072100929, 0, 201.30396723028239, 0, -805.215868921129561, 0, 536.810579280753041, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.39647580036050465, 0, 134.20264482018826, 0, -805.215868921129561, 0, 1073.62115856150608, 0, -306.748902446144595, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.479295160072100929, 0, 33.5506612050470651, 0, -268.40528964037652, 0, 536.810579280753041, 0, -306.748902446144595, 0, 40.899853659485946, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.63612338039655511, 0, 0, 0, 0, 0, 0, 13.1806169019827756, 0, -52.7224676079311022, 0, 0, 0, 0, 0, 0, 0, 0, 26.3612338039655511, 0, -210.889870431724409, 0, 210.889870431724409, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 26.3612338039655511, 0, -316.334805647586613, 0, 632.669611295173227, 0, -241.01699477911361, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 13.1806169019827756, 0, -210.889870431724409, 0, 632.669611295173227, 0, -482.03398955822722, 0, 80.3389982597045367, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.63612338039655511, 0, -52.7224676079311022, 0, 210.889870431724409, 0, -241.01699477911361, 0, 80.3389982597045367, 0, -5.84283623706942085, 0, - // j = 23/2, mj = -1/2 + 0, 0, 0, 0, -2.86576824852435259, 0, 0, 0, 0, 0, 0, -14.3288412426217629, 0, 57.3153649704870517, 0, 0, 0, 0, 0, 0, 0, 0, -28.6576824852435259, 0, 229.261459881948207, 0, -229.261459881948207, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -28.6576824852435259, 0, 343.89218982292231, 0, -687.784379645844621, 0, 262.013097007940808, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -14.3288412426217629, 0, 229.261459881948207, 0, -687.784379645844621, 0, 524.026194015881616, 0, -87.337699002646936, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.86576824852435259, 0, 57.3153649704870517, 0, -229.261459881948207, 0, 262.013097007940808, 0, -87.337699002646936, 0, 6.35183265473795898, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 23/2, mj = 1/2 + 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.86576824852435259, 0, 0, 0, 0, 0, 0, 14.3288412426217629, 0, -57.3153649704870517, 0, 0, 0, 0, 0, 0, 0, 0, 28.6576824852435259, 0, -229.261459881948207, 0, 229.261459881948207, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 28.6576824852435259, 0, -343.89218982292231, 0, 687.784379645844621, 0, -262.013097007940808, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 14.3288412426217629, 0, -229.261459881948207, 0, 687.784379645844621, 0, -524.026194015881616, 0, 87.337699002646936, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.86576824852435259, 0, -57.3153649704870517, 0, 229.261459881948207, 0, -262.013097007940808, 0, 87.337699002646936, 0, -6.35183265473795898, 0, - // j = 23/2, mj = 3/2 + 0, 0, 0, 0, -2.63612338039655511, 0, 0, 0, 0, 0, 0, -13.1806169019827756, 0, 52.7224676079311022, 0, 0, 0, 0, 0, 0, 0, 0, -26.3612338039655511, 0, 210.889870431724409, 0, -210.889870431724409, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -26.3612338039655511, 0, 316.334805647586613, 0, -632.669611295173227, 0, 241.01699477911361, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -13.1806169019827756, 0, 210.889870431724409, 0, -632.669611295173227, 0, 482.03398955822722, 0, -80.3389982597045367, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.63612338039655511, 0, 52.7224676079311022, 0, -210.889870431724409, 0, 241.01699477911361, 0, -80.3389982597045367, 0, 5.84283623706942085, 0, 0, -0.479295160072100929, 0, 0, 0, 0, -2.39647580036050465, 0, 33.5506612050470651, 0, 0, 0, 0, 0, 0, -4.79295160072100929, 0, 134.20264482018826, 0, -268.40528964037652, 0, 0, 0, 0, 0, 0, 0, 0, -4.79295160072100929, 0, 201.30396723028239, 0, -805.215868921129561, 0, 536.810579280753041, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.39647580036050465, 0, 134.20264482018826, 0, -805.215868921129561, 0, 1073.62115856150608, 0, -306.748902446144595, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.479295160072100929, 0, 33.5506612050470651, 0, -268.40528964037652, 0, 536.810579280753041, 0, -306.748902446144595, 0, 40.899853659485946, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 23/2, mj = 5/2 + 0, 0.405078343805721517, 0, 0, 0, 0, 2.02539171902860758, 0, -28.3554840664005062, 0, 0, 0, 0, 0, 0, 4.05078343805721517, 0, -113.421936265602025, 0, 226.843872531204049, 0, 0, 0, 0, 0, 0, 0, 0, 4.05078343805721517, 0, -170.132904398403037, 0, 680.531617593612148, 0, -453.687745062408099, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.02539171902860758, 0, -113.421936265602025, 0, 680.531617593612148, 0, -907.375490124816198, 0, 259.250140035661771, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.405078343805721517, 0, -28.3554840664005062, 0, 226.843872531204049, 0, -453.687745062408099, 0, 259.250140035661771, 0, -34.5666853380882361, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -9.11426273562873413, 0, 0, 0, 0, 0, 0, -33.4189633639720251, 0, 170.132904398403037, 0, 0, 0, 0, 0, 0, 0, 0, -42.5332260996007593, 0, 453.687745062408099, 0, -612.478455834250933, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -18.2285254712574683, 0, 340.265808796806074, 0, -1020.79742639041822, 0, 583.312815080238984, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 3.03808757854291138, 0, 0, 0, -204.159485278083644, 0, 388.875210053492656, 0, -129.625070017830885, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 3.03808757854291138, 0, -56.7109681328010124, 0, 204.159485278083644, 0, -194.437605026746328, 0, 43.2083566726102951, 0, 0, 0, - // j = 23/2, mj = 7/2 + 0, 0, 0, 0, 7.05987755760978802, 0, 0, 0, 0, 0, 0, 25.8862177112358894, 0, -131.78438107538271, 0, 0, 0, 0, 0, 0, 0, 0, 32.9460952688456774, 0, -351.425016201020559, 0, 474.423771871377755, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 14.119755115219576, 0, -263.568762150765419, 0, 790.706286452296258, 0, -451.832163687026433, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.35329251920326267, 0, 0, 0, 158.141257290459252, 0, -301.221442458017622, 0, 100.407147486005874, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.35329251920326267, 0, 43.9281270251275699, 0, -158.141257290459252, 0, 150.610721229008811, 0, -33.469049162001958, 0, 0, 0, 0, 1.04590778631256119, 0, 0, 0, 0, 3.13772335893768356, 0, -66.938098324003916, 0, 0, 0, 0, 0, 0, 2.09181557262512238, 0, -133.876196648007832, 0, 468.566688268027412, 0, 0, 0, 0, 0, 0, 0, 0, -2.09181557262512238, 0, 0, 0, 468.566688268027412, 0, -749.70670122884386, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -3.13772335893768356, 0, 133.876196648007832, 0, -468.566688268027412, 0, 0, 0, 267.752393296015664, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1.04590778631256119, 0, 66.938098324003916, 0, -468.566688268027412, 0, 749.70670122884386, 0, -267.752393296015664, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 23/2, mj = 9/2 + 0, -0.73956848819742251, 0, 0, 0, 0, -2.21870546459226753, 0, 47.3323832446350406, 0, 0, 0, 0, 0, 0, -1.47913697639484502, 0, 94.6647664892700813, 0, -331.326682712445284, 0, 0, 0, 0, 0, 0, 0, 0, 1.47913697639484502, 0, 0, 0, -331.326682712445284, 0, 530.122692339912455, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.21870546459226753, 0, -94.6647664892700813, 0, 331.326682712445284, 0, 0, 0, -189.329532978540163, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.73956848819742251, 0, -47.3323832446350406, 0, 331.326682712445284, 0, -530.122692339912455, 0, 189.329532978540163, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 15.7158303741952283, 0, 0, 0, 0, 0, 0, 15.7158303741952283, 0, -251.453285987123653, 0, 0, 0, 0, 0, 0, 0, 0, -44.0043250477466393, 0, 0, 0, 704.06920076394623, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -69.1496536464590047, 0, 704.06920076394623, 0, -704.06920076394623, 0, -402.325257579397845, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -22.0021625238733197, 0, 402.325257579397845, 0, -1267.32456137510321, 0, 804.650515158795691, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 3.14316607483904567, 0, -50.2906571974247307, 0, 140.813840152789246, 0, -80.4650515158795691, 0, 0, 0, 0, 0, - // j = 23/2, mj = 11/2 + 0, 0, 0, 0, -10.0846746585025541, 0, 0, 0, 0, 0, 0, -10.0846746585025541, 0, 161.354794536040866, 0, 0, 0, 0, 0, 0, 0, 0, 28.2370890438071516, 0, 0, 0, -451.793424700914425, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 44.3725684974112382, 0, -451.793424700914425, 0, 451.793424700914425, 0, 258.167671257665386, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 14.1185445219035758, 0, -258.167671257665386, 0, 813.228164461645965, 0, -516.335342515330771, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.01693493170051083, 0, 32.2709589072081732, 0, -90.358684940182885, 0, 51.6335342515330771, 0, 0, 0, 0, 0, 0, -1.72880137002900928, 0, 0, 0, 0, 0.576267123343003093, 0, 93.3552739815665011, 0, 0, 0, 0, 0, 0, 10.3728082201740557, 0, -124.473698642088668, 0, -497.894794568354673, 0, 0, 0, 0, 0, 0, 0, 0, 10.3728082201740557, 0, -435.657945247310338, 0, 1161.75452065949424, 0, 464.701808263797694, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.576267123343003093, 0, -124.473698642088668, 0, 1161.75452065949424, 0, -1549.00602754599231, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1.72880137002900928, 0, 93.3552739815665011, 0, -497.894794568354673, 0, 464.701808263797694, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 23/2, mj = 13/2 + 0, 0.998123936361642327, 0, 0, 0, 0, -0.332707978787214109, 0, -53.8986925635286856, 0, 0, 0, 0, 0, 0, -5.98874361816985396, 0, 71.8649234180382475, 0, 287.45969367215299, 0, 0, 0, 0, 0, 0, 0, 0, -5.98874361816985396, 0, 251.527231963133866, 0, -670.739285235023644, 0, -268.295714094009457, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.332707978787214109, 0, 71.8649234180382475, 0, -670.739285235023644, 0, 894.319046980031525, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.998123936361642327, 0, -53.8986925635286856, 0, 287.45969367215299, 0, -268.295714094009457, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -22.1250805893497382, 0, 0, 0, 0, 0, 0, 66.3752417680492147, 0, 265.500967072196859, 0, 0, 0, 0, 0, 0, 0, 0, 132.750483536098429, 0, -1062.00386828878744, 0, -424.801547315514974, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -18.9643547908712042, 0, -531.001934144393718, 0, 2124.00773657757487, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -60.0537901710921467, 0, 758.574191634848168, 0, -1274.40464194654492, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 3.16072579847853403, 0, -37.9287095817424084, 0, 60.6859353307878535, 0, 0, 0, 0, 0, 0, 0, - // j = 23/2, mj = 15/2 + 0, 0, 0, 0, 11.3499268614061372, 0, 0, 0, 0, 0, 0, -34.0497805842184116, 0, -136.199122336873647, 0, 0, 0, 0, 0, 0, 0, 0, -68.0995611684368233, 0, 544.796489347494586, 0, 217.918595738997834, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 9.72850873834811761, 0, 272.398244673747293, 0, -1089.59297869498917, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 30.8069443381023724, 0, -389.140349533924704, 0, 653.755787216993503, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1.6214181230580196, 0, 19.4570174766962352, 0, -31.1312279627139763, 0, 0, 0, 0, 0, 0, 0, 0, 2.59426899689283136, 0, 0, 0, 0, -12.9713449844641568, 0, -103.770759875713254, 0, 0, 0, 0, 0, 0, -15.5656139813569882, 0, 622.624559254279527, 0, 311.312279627139763, 0, 0, 0, 0, 0, 0, 0, 0, 15.5656139813569882, 0, 0, 0, -2179.18595738997834, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 12.9713449844641568, 0, -622.624559254279527, 0, 2179.18595738997834, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.59426899689283136, 0, 103.770759875713254, 0, -311.312279627139763, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 23/2, mj = 17/2 + 0, -1.16019236579451232, 0, 0, 0, 0, 5.80096182897256162, 0, 46.407694631780493, 0, 0, 0, 0, 0, 0, 6.96115419476707395, 0, -278.446167790682958, 0, -139.223083895341479, 0, 0, 0, 0, 0, 0, 0, 0, -6.96115419476707395, 0, 0, 0, 974.561587267390353, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -5.80096182897256162, 0, 278.446167790682958, 0, -974.561587267390353, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.16019236579451232, 0, -46.407694631780493, 0, 139.223083895341479, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 27.4095446418953537, 0, 0, 0, 0, 0, 0, -228.412872015794614, 0, -182.730297612635691, 0, 0, 0, 0, 0, 0, 0, 0, 127.911208328844984, 0, 1705.48277771793312, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 274.095446418953537, 0, -2558.22416657689968, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -106.59267360737082, 0, 730.921190450542765, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 3.04550496021059485, 0, -20.3033664014039657, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 23/2, mj = 19/2 + 0, 0, 0, 0, -10.3598340959968652, 0, 0, 0, 0, 0, 0, 86.3319507999738764, 0, 69.0655606399791011, 0, 0, 0, 0, 0, 0, 0, 0, -48.3458924479853708, 0, -644.611899306471611, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -103.598340959968652, 0, 966.917848959707416, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 40.2882437066544757, 0, -276.262242559916405, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1.15109267733298502, 0, 7.67395118221990013, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -3.83697559110995006, 0, 0, 0, 0, 42.2067315022094507, 0, 84.4134630044189014, 0, 0, 0, 0, 0, 0, -50.6480778026513408, 0, -1012.96155605302682, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -50.6480778026513408, 0, 2127.21926771135631, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 42.2067315022094507, 0, -1012.96155605302682, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -3.83697559110995006, 0, 84.4134630044189014, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 23/2, mj = 21/2 + 0, 1.15689166958762041, 0, 0, 0, 0, -12.7258083654638245, 0, -25.4516167309276491, 0, 0, 0, 0, 0, 0, 15.2709700385565894, 0, 305.419400771131789, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 15.2709700385565894, 0, -641.380741619376757, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -12.7258083654638245, 0, 305.419400771131789, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.15689166958762041, 0, -25.4516167309276491, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -29.2693592405667964, 0, 0, 0, 0, 0, 0, 439.040388608501947, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1229.31308810380545, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 878.080777217003893, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -146.346796202833982, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.66085084005152695, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 23/2, mj = 23/2 + 0, 0, 0, 0, 6.10308329187281232, 0, 0, 0, 0, 0, 0, -91.5462493780921848, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 256.329498258658117, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -183.09249875618437, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 30.5154164593640616, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.554825753806619302, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 6.65790904567943162, 0, 0, 0, 0, -122.061665837456246, 0, 0, 0, 0, 0, 0, 0, 0, 439.421997014842487, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -439.421997014842487, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 122.061665837456246, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -6.65790904567943162, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 25/2, mj = -25/2 + 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -6.79519996490629405, 0, 0, 0, 0, 124.578666023282058, 0, 0, 0, 0, 0, 0, 0, 0, -448.483197683815407, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 448.483197683815407, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -124.578666023282058, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 6.79519996490629405, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 25/2, mj = -23/2 + 0, -1.35903999298125881, 0, 0, 0, 0, 24.9157332046564115, 0, 0, 0, 0, 0, 0, 0, 0, -89.6966395367630815, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 89.6966395367630815, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -24.9157332046564115, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.35903999298125881, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -29.8988798455876938, 0, 0, 0, 0, 0, 0, 448.483197683815407, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1255.75295351468314, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 896.966395367630815, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -149.494399227938469, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.71807998596251762, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 25/2, mj = -21/2 + 0, 0, 0, 0, -8.63106316365916572, 0, 0, 0, 0, 0, 0, 129.465947454887486, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -362.50465287368496, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 258.931894909774972, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -43.1553158182958286, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.784642105787196884, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 3.92321052893598442, 0, 0, 0, 0, -43.1553158182958286, 0, -86.3106316365916572, 0, 0, 0, 0, 0, 0, 51.7863789819549943, 0, 1035.72757963909989, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 51.7863789819549943, 0, -2175.02791724210976, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -43.1553158182958286, 0, 1035.72757963909989, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 3.92321052893598442, 0, -86.3106316365916572, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 25/2, mj = -19/2 + 0, 1.41689713908309089, 0, 0, 0, 0, -15.5858685299139998, 0, -31.1717370598279997, 0, 0, 0, 0, 0, 0, 18.7030422358967998, 0, 374.060844717935996, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 18.7030422358967998, 0, -785.527773907665592, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -15.5858685299139998, 0, 374.060844717935996, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.41689713908309089, 0, -31.1717370598279997, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 28.0545633538451997, 0, 0, 0, 0, 0, 0, -233.788027948709998, 0, -187.030422358967998, 0, 0, 0, 0, 0, 0, 0, 0, 130.921295651277599, 0, 1745.61727535036798, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 280.545633538451997, 0, -2618.42591302555197, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -109.101079709397999, 0, 748.121689435871992, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 3.11717370598279997, 0, -20.7811580398853331, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 25/2, mj = -17/2 + 0, 0, 0, 0, 11.9625060081673068, 0, 0, 0, 0, 0, 0, -99.6875500680608898, 0, -79.7500400544487119, 0, 0, 0, 0, 0, 0, 0, 0, 55.8250280381140983, 0, 744.333707174854644, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 119.625060081673068, 0, -1116.50056076228197, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -46.5208566984284153, 0, 319.000160217794847, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.32916733424081186, 0, -8.86111556160541243, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.65833466848162373, 0, 0, 0, 0, 13.2916733424081186, 0, 106.333386739264949, 0, 0, 0, 0, 0, 0, 15.9500080108897424, 0, -638.000320435589695, 0, -319.000160217794847, 0, 0, 0, 0, 0, 0, 0, 0, -15.9500080108897424, 0, 0, 0, 2233.00112152456393, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -13.2916733424081186, 0, 638.000320435589695, 0, -2233.00112152456393, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.65833466848162373, 0, -106.333386739264949, 0, 319.000160217794847, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 25/2, mj = -15/2 + 0, -1.29713449844641568, 0, 0, 0, 0, 6.48567249223207841, 0, 51.8853799378566272, 0, 0, 0, 0, 0, 0, 7.78280699067849409, 0, -311.312279627139763, 0, -155.656139813569882, 0, 0, 0, 0, 0, 0, 0, 0, -7.78280699067849409, 0, 0, 0, 1089.59297869498917, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -6.48567249223207841, 0, 311.312279627139763, 0, -1089.59297869498917, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.29713449844641568, 0, -51.8853799378566272, 0, 155.656139813569882, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -22.6998537228122744, 0, 0, 0, 0, 0, 0, 68.0995611684368233, 0, 272.398244673747293, 0, 0, 0, 0, 0, 0, 0, 0, 136.199122336873647, 0, -1089.59297869498917, 0, -435.837191477995669, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -19.4570174766962352, 0, -544.796489347494586, 0, 2179.18595738997834, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -61.6138886762047449, 0, 778.280699067849409, 0, -1307.51157443398701, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 3.2428362461160392, 0, -38.9140349533924704, 0, 62.2624559254279527, 0, 0, 0, 0, 0, 0, 0, - // j = 25/2, mj = -13/2 + 0, 0, 0, 0, -12.4332219360519051, 0, 0, 0, 0, 0, 0, 37.2996658081557152, 0, 149.198663232622861, 0, 0, 0, 0, 0, 0, 0, 0, 74.5993316163114303, 0, -596.794652930491443, 0, -238.717861172196577, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -10.6570473737587758, 0, -298.397326465245721, 0, 1193.58930586098289, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -33.7473166835694566, 0, 426.281894950351031, 0, -716.153583516589731, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.77617456229312929, 0, -21.3140947475175515, 0, 34.1025515960280824, 0, 0, 0, 0, 0, 0, 0, 0, 1.77617456229312929, 0, 0, 0, 0, -0.592058187431043098, 0, -95.9134263638289819, 0, 0, 0, 0, 0, 0, -10.6570473737587758, 0, 127.884568485105309, 0, 511.538273940421237, 0, 0, 0, 0, 0, 0, 0, 0, -10.6570473737587758, 0, 447.595989697868582, 0, -1193.58930586098289, 0, -477.435722344393154, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.592058187431043098, 0, 127.884568485105309, 0, -1193.58930586098289, 0, 1591.45240781464385, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.77617456229312929, 0, -95.9134263638289819, 0, 511.538273940421237, 0, -477.435722344393154, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 25/2, mj = -11/2 + 0, 1.07809706940565876, 0, 0, 0, 0, -0.359365689801886252, 0, -58.2172417479055728, 0, 0, 0, 0, 0, 0, -6.46858241643395253, 0, 77.6229889972074304, 0, 310.491955988829722, 0, 0, 0, 0, 0, 0, 0, 0, -6.46858241643395253, 0, 271.680461490226006, 0, -724.481230640602684, 0, -289.792492256241073, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.359365689801886252, 0, 77.6229889972074304, 0, -724.481230640602684, 0, 965.974974187470245, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.07809706940565876, 0, -58.2172417479055728, 0, 310.491955988829722, 0, -289.792492256241073, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 16.1714560410848813, 0, 0, 0, 0, 0, 0, 16.1714560410848813, 0, -258.743296657358101, 0, 0, 0, 0, 0, 0, 0, 0, -45.2800769150376677, 0, 0, 0, 724.481230640602684, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -71.1544065807734779, 0, 724.481230640602684, 0, -724.481230640602684, 0, -413.989274651772962, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -22.6400384575188339, 0, 413.989274651772962, 0, -1304.06621515308483, 0, 827.978549303545924, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 3.23429120821697627, 0, -51.7486593314716203, 0, 144.896246128120537, 0, -82.7978549303545924, 0, 0, 0, 0, 0, - // j = 25/2, mj = -9/2 + 0, 0, 0, 0, 10.7809706940565876, 0, 0, 0, 0, 0, 0, 10.7809706940565876, 0, -172.495531104905401, 0, 0, 0, 0, 0, 0, 0, 0, -30.1867179433584452, 0, 0, 0, 482.987487093735122, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -47.4362710538489852, 0, 482.987487093735122, 0, -482.987487093735122, 0, -275.992849767848641, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -15.0933589716792226, 0, 275.992849767848641, 0, -869.37747676872322, 0, 551.985699535697283, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.15619413881131751, 0, -34.4991062209810802, 0, 96.5974974187470245, 0, -55.1985699535697283, 0, 0, 0, 0, 0, 0, -1.07809706940565876, 0, 0, 0, 0, -3.23429120821697627, 0, 68.9982124419621604, 0, 0, 0, 0, 0, 0, -2.15619413881131751, 0, 137.996424883924321, 0, -482.987487093735122, 0, 0, 0, 0, 0, 0, 0, 0, 2.15619413881131751, 0, 0, 0, -482.987487093735122, 0, 772.779979349976196, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 3.23429120821697627, 0, -137.996424883924321, 0, 482.987487093735122, 0, 0, 0, -275.992849767848641, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.07809706940565876, 0, -68.9982124419621604, 0, 482.987487093735122, 0, -772.779979349976196, 0, 275.992849767848641, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 25/2, mj = -7/2 + 0, -0.784430839734420891, 0, 0, 0, 0, -2.35329251920326267, 0, 50.203573743002937, 0, 0, 0, 0, 0, 0, -1.56886167946884178, 0, 100.407147486005874, 0, -351.425016201020559, 0, 0, 0, 0, 0, 0, 0, 0, 1.56886167946884178, 0, 0, 0, -351.425016201020559, 0, 562.280025921632895, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.35329251920326267, 0, -100.407147486005874, 0, 351.425016201020559, 0, 0, 0, -200.814294972011748, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.784430839734420891, 0, -50.203573743002937, 0, 351.425016201020559, 0, -562.280025921632895, 0, 200.814294972011748, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -9.41317007681305069, 0, 0, 0, 0, 0, 0, -34.5149569483145192, 0, 175.71250810051028, 0, 0, 0, 0, 0, 0, 0, 0, -43.9281270251275699, 0, 468.566688268027412, 0, -632.565029161837007, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -18.8263401536261014, 0, 351.425016201020559, 0, -1054.27504860306168, 0, 602.442884916035244, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 3.13772335893768356, 0, 0, 0, -210.855009720612336, 0, 401.628589944023496, 0, -133.876196648007832, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 3.13772335893768356, 0, -58.5708360335034265, 0, 210.855009720612336, 0, -200.814294972011748, 0, 44.6253988826692774, 0, 0, 0, - // j = 25/2, mj = -5/2 + 0, 0, 0, 0, -7.44176436131784437, 0, 0, 0, 0, 0, 0, -27.286469324832096, 0, 138.912934744599762, 0, 0, 0, 0, 0, 0, 0, 0, -34.7282336861499404, 0, 370.434492652266031, 0, -500.086565080559142, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -14.8835287226356887, 0, 277.825869489199523, 0, -833.47760846759857, 0, 476.27291912434204, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.48058812043928146, 0, 0, 0, -166.695521693519714, 0, 317.515279416228027, 0, -105.838426472076009, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.48058812043928146, 0, -46.3043115815332539, 0, 166.695521693519714, 0, -158.757639708114013, 0, 35.279475490692003, 0, 0, 0, 0, 0.496117624087856292, 0, 0, 0, 0, 2.48058812043928146, 0, -34.7282336861499404, 0, 0, 0, 0, 0, 0, 4.96117624087856292, 0, -138.912934744599762, 0, 277.825869489199523, 0, 0, 0, 0, 0, 0, 0, 0, 4.96117624087856292, 0, -208.369402116899642, 0, 833.47760846759857, 0, -555.651738978399047, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.48058812043928146, 0, -138.912934744599762, 0, 833.47760846759857, 0, -1111.30347795679809, 0, 317.515279416228027, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.496117624087856292, 0, -34.7282336861499404, 0, 277.825869489199523, 0, -555.651738978399047, 0, 317.515279416228027, 0, -42.3353705888304036, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 25/2, mj = -3/2 + 0, 0.424849751185551427, 0, 0, 0, 0, 2.12424875592775713, 0, -29.7394825829885999, 0, 0, 0, 0, 0, 0, 4.24849751185551427, 0, -118.957930331954399, 0, 237.915860663908799, 0, 0, 0, 0, 0, 0, 0, 0, 4.24849751185551427, 0, -178.436895497931599, 0, 713.747581991726397, 0, -475.831721327817598, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.12424875592775713, 0, -118.957930331954399, 0, 713.747581991726397, 0, -951.663442655635196, 0, 271.903840758752913, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.424849751185551427, 0, -29.7394825829885999, 0, 237.915860663908799, 0, -475.831721327817598, 0, 271.903840758752913, 0, -36.2538454345003884, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.97394825829885999, 0, 0, 0, 0, 0, 0, 14.8697412914942999, 0, -59.4789651659771997, 0, 0, 0, 0, 0, 0, 0, 0, 29.7394825829885999, 0, -237.915860663908799, 0, 237.915860663908799, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 29.7394825829885999, 0, -356.873790995863198, 0, 713.747581991726397, 0, -271.903840758752913, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 14.8697412914942999, 0, -237.915860663908799, 0, 713.747581991726397, 0, -543.807681517505826, 0, 90.634613586250971, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.97394825829885999, 0, -59.4789651659771997, 0, 237.915860663908799, 0, -271.903840758752913, 0, 90.634613586250971, 0, -6.59160826081825244, 0, - // j = 25/2, mj = -1/2 + 0, 0, 0, 0, 2.7533410732166562, 0, 0, 0, 0, 0, 0, 13.766705366083281, 0, -55.066821464333124, 0, 0, 0, 0, 0, 0, 0, 0, 27.533410732166562, 0, -220.267285857332496, 0, 220.267285857332496, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 27.533410732166562, 0, -330.400928785998744, 0, 660.801857571997488, 0, -251.734040979808567, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 13.766705366083281, 0, -220.267285857332496, 0, 660.801857571997488, 0, -503.468081959617133, 0, 83.9113469932695222, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.7533410732166562, 0, -55.066821464333124, 0, 220.267285857332496, 0, -251.734040979808567, 0, 83.9113469932695222, 0, -6.10264341769232889, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 25/2, mj = 1/2 + 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.7533410732166562, 0, 0, 0, 0, 0, 0, 13.766705366083281, 0, -55.066821464333124, 0, 0, 0, 0, 0, 0, 0, 0, 27.533410732166562, 0, -220.267285857332496, 0, 220.267285857332496, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 27.533410732166562, 0, -330.400928785998744, 0, 660.801857571997488, 0, -251.734040979808567, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 13.766705366083281, 0, -220.267285857332496, 0, 660.801857571997488, 0, -503.468081959617133, 0, 83.9113469932695222, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.7533410732166562, 0, -55.066821464333124, 0, 220.267285857332496, 0, -251.734040979808567, 0, 83.9113469932695222, 0, -6.10264341769232889, 0, - // j = 25/2, mj = 3/2 + 0, 0, 0, 0, 2.97394825829885999, 0, 0, 0, 0, 0, 0, 14.8697412914942999, 0, -59.4789651659771997, 0, 0, 0, 0, 0, 0, 0, 0, 29.7394825829885999, 0, -237.915860663908799, 0, 237.915860663908799, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 29.7394825829885999, 0, -356.873790995863198, 0, 713.747581991726397, 0, -271.903840758752913, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 14.8697412914942999, 0, -237.915860663908799, 0, 713.747581991726397, 0, -543.807681517505826, 0, 90.634613586250971, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.97394825829885999, 0, -59.4789651659771997, 0, 237.915860663908799, 0, -271.903840758752913, 0, 90.634613586250971, 0, -6.59160826081825244, 0, 0, -0.424849751185551427, 0, 0, 0, 0, -2.12424875592775713, 0, 29.7394825829885999, 0, 0, 0, 0, 0, 0, -4.24849751185551427, 0, 118.957930331954399, 0, -237.915860663908799, 0, 0, 0, 0, 0, 0, 0, 0, -4.24849751185551427, 0, 178.436895497931599, 0, -713.747581991726397, 0, 475.831721327817598, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.12424875592775713, 0, 118.957930331954399, 0, -713.747581991726397, 0, 951.663442655635196, 0, -271.903840758752913, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.424849751185551427, 0, 29.7394825829885999, 0, -237.915860663908799, 0, 475.831721327817598, 0, -271.903840758752913, 0, 36.2538454345003884, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 25/2, mj = 5/2 + 0, -0.496117624087856292, 0, 0, 0, 0, -2.48058812043928146, 0, 34.7282336861499404, 0, 0, 0, 0, 0, 0, -4.96117624087856292, 0, 138.912934744599762, 0, -277.825869489199523, 0, 0, 0, 0, 0, 0, 0, 0, -4.96117624087856292, 0, 208.369402116899642, 0, -833.47760846759857, 0, 555.651738978399047, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.48058812043928146, 0, 138.912934744599762, 0, -833.47760846759857, 0, 1111.30347795679809, 0, -317.515279416228027, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.496117624087856292, 0, 34.7282336861499404, 0, -277.825869489199523, 0, 555.651738978399047, 0, -317.515279416228027, 0, 42.3353705888304036, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -7.44176436131784437, 0, 0, 0, 0, 0, 0, -27.286469324832096, 0, 138.912934744599762, 0, 0, 0, 0, 0, 0, 0, 0, -34.7282336861499404, 0, 370.434492652266031, 0, -500.086565080559142, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -14.8835287226356887, 0, 277.825869489199523, 0, -833.47760846759857, 0, 476.27291912434204, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.48058812043928146, 0, 0, 0, -166.695521693519714, 0, 317.515279416228027, 0, -105.838426472076009, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.48058812043928146, 0, -46.3043115815332539, 0, 166.695521693519714, 0, -158.757639708114013, 0, 35.279475490692003, 0, 0, 0, - // j = 25/2, mj = 7/2 + 0, 0, 0, 0, -9.41317007681305069, 0, 0, 0, 0, 0, 0, -34.5149569483145192, 0, 175.71250810051028, 0, 0, 0, 0, 0, 0, 0, 0, -43.9281270251275699, 0, 468.566688268027412, 0, -632.565029161837007, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -18.8263401536261014, 0, 351.425016201020559, 0, -1054.27504860306168, 0, 602.442884916035244, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 3.13772335893768356, 0, 0, 0, -210.855009720612336, 0, 401.628589944023496, 0, -133.876196648007832, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 3.13772335893768356, 0, -58.5708360335034265, 0, 210.855009720612336, 0, -200.814294972011748, 0, 44.6253988826692774, 0, 0, 0, 0, 0.784430839734420891, 0, 0, 0, 0, 2.35329251920326267, 0, -50.203573743002937, 0, 0, 0, 0, 0, 0, 1.56886167946884178, 0, -100.407147486005874, 0, 351.425016201020559, 0, 0, 0, 0, 0, 0, 0, 0, -1.56886167946884178, 0, 0, 0, 351.425016201020559, 0, -562.280025921632895, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.35329251920326267, 0, 100.407147486005874, 0, -351.425016201020559, 0, 0, 0, 200.814294972011748, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -0.784430839734420891, 0, 50.203573743002937, 0, -351.425016201020559, 0, 562.280025921632895, 0, -200.814294972011748, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 25/2, mj = 9/2 + 0, 1.07809706940565876, 0, 0, 0, 0, 3.23429120821697627, 0, -68.9982124419621604, 0, 0, 0, 0, 0, 0, 2.15619413881131751, 0, -137.996424883924321, 0, 482.987487093735122, 0, 0, 0, 0, 0, 0, 0, 0, -2.15619413881131751, 0, 0, 0, 482.987487093735122, 0, -772.779979349976196, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -3.23429120821697627, 0, 137.996424883924321, 0, -482.987487093735122, 0, 0, 0, 275.992849767848641, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1.07809706940565876, 0, 68.9982124419621604, 0, -482.987487093735122, 0, 772.779979349976196, 0, -275.992849767848641, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 10.7809706940565876, 0, 0, 0, 0, 0, 0, 10.7809706940565876, 0, -172.495531104905401, 0, 0, 0, 0, 0, 0, 0, 0, -30.1867179433584452, 0, 0, 0, 482.987487093735122, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -47.4362710538489852, 0, 482.987487093735122, 0, -482.987487093735122, 0, -275.992849767848641, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -15.0933589716792226, 0, 275.992849767848641, 0, -869.37747676872322, 0, 551.985699535697283, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.15619413881131751, 0, -34.4991062209810802, 0, 96.5974974187470245, 0, -55.1985699535697283, 0, 0, 0, 0, 0, - // j = 25/2, mj = 11/2 + 0, 0, 0, 0, 16.1714560410848813, 0, 0, 0, 0, 0, 0, 16.1714560410848813, 0, -258.743296657358101, 0, 0, 0, 0, 0, 0, 0, 0, -45.2800769150376677, 0, 0, 0, 724.481230640602684, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -71.1544065807734779, 0, 724.481230640602684, 0, -724.481230640602684, 0, -413.989274651772962, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -22.6400384575188339, 0, 413.989274651772962, 0, -1304.06621515308483, 0, 827.978549303545924, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 3.23429120821697627, 0, -51.7486593314716203, 0, 144.896246128120537, 0, -82.7978549303545924, 0, 0, 0, 0, 0, 0, -1.07809706940565876, 0, 0, 0, 0, 0.359365689801886252, 0, 58.2172417479055728, 0, 0, 0, 0, 0, 0, 6.46858241643395253, 0, -77.6229889972074304, 0, -310.491955988829722, 0, 0, 0, 0, 0, 0, 0, 0, 6.46858241643395253, 0, -271.680461490226006, 0, 724.481230640602684, 0, 289.792492256241073, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.359365689801886252, 0, -77.6229889972074304, 0, 724.481230640602684, 0, -965.974974187470245, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1.07809706940565876, 0, 58.2172417479055728, 0, -310.491955988829722, 0, 289.792492256241073, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 25/2, mj = 13/2 + 0, -1.77617456229312929, 0, 0, 0, 0, 0.592058187431043098, 0, 95.9134263638289819, 0, 0, 0, 0, 0, 0, 10.6570473737587758, 0, -127.884568485105309, 0, -511.538273940421237, 0, 0, 0, 0, 0, 0, 0, 0, 10.6570473737587758, 0, -447.595989697868582, 0, 1193.58930586098289, 0, 477.435722344393154, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.592058187431043098, 0, -127.884568485105309, 0, 1193.58930586098289, 0, -1591.45240781464385, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1.77617456229312929, 0, 95.9134263638289819, 0, -511.538273940421237, 0, 477.435722344393154, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -12.4332219360519051, 0, 0, 0, 0, 0, 0, 37.2996658081557152, 0, 149.198663232622861, 0, 0, 0, 0, 0, 0, 0, 0, 74.5993316163114303, 0, -596.794652930491443, 0, -238.717861172196577, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -10.6570473737587758, 0, -298.397326465245721, 0, 1193.58930586098289, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -33.7473166835694566, 0, 426.281894950351031, 0, -716.153583516589731, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.77617456229312929, 0, -21.3140947475175515, 0, 34.1025515960280824, 0, 0, 0, 0, 0, 0, 0, - // j = 25/2, mj = 15/2 + 0, 0, 0, 0, -22.6998537228122744, 0, 0, 0, 0, 0, 0, 68.0995611684368233, 0, 272.398244673747293, 0, 0, 0, 0, 0, 0, 0, 0, 136.199122336873647, 0, -1089.59297869498917, 0, -435.837191477995669, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -19.4570174766962352, 0, -544.796489347494586, 0, 2179.18595738997834, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -61.6138886762047449, 0, 778.280699067849409, 0, -1307.51157443398701, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 3.2428362461160392, 0, -38.9140349533924704, 0, 62.2624559254279527, 0, 0, 0, 0, 0, 0, 0, 0, 1.29713449844641568, 0, 0, 0, 0, -6.48567249223207841, 0, -51.8853799378566272, 0, 0, 0, 0, 0, 0, -7.78280699067849409, 0, 311.312279627139763, 0, 155.656139813569882, 0, 0, 0, 0, 0, 0, 0, 0, 7.78280699067849409, 0, 0, 0, -1089.59297869498917, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 6.48567249223207841, 0, -311.312279627139763, 0, 1089.59297869498917, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1.29713449844641568, 0, 51.8853799378566272, 0, -155.656139813569882, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 25/2, mj = 17/2 + 0, 2.65833466848162373, 0, 0, 0, 0, -13.2916733424081186, 0, -106.333386739264949, 0, 0, 0, 0, 0, 0, -15.9500080108897424, 0, 638.000320435589695, 0, 319.000160217794847, 0, 0, 0, 0, 0, 0, 0, 0, 15.9500080108897424, 0, 0, 0, -2233.00112152456393, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 13.2916733424081186, 0, -638.000320435589695, 0, 2233.00112152456393, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.65833466848162373, 0, 106.333386739264949, 0, -319.000160217794847, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 11.9625060081673068, 0, 0, 0, 0, 0, 0, -99.6875500680608898, 0, -79.7500400544487119, 0, 0, 0, 0, 0, 0, 0, 0, 55.8250280381140983, 0, 744.333707174854644, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 119.625060081673068, 0, -1116.50056076228197, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -46.5208566984284153, 0, 319.000160217794847, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.32916733424081186, 0, -8.86111556160541243, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 25/2, mj = 19/2 + 0, 0, 0, 0, 28.0545633538451997, 0, 0, 0, 0, 0, 0, -233.788027948709998, 0, -187.030422358967998, 0, 0, 0, 0, 0, 0, 0, 0, 130.921295651277599, 0, 1745.61727535036798, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 280.545633538451997, 0, -2618.42591302555197, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -109.101079709397999, 0, 748.121689435871992, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 3.11717370598279997, 0, -20.7811580398853331, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1.41689713908309089, 0, 0, 0, 0, 15.5858685299139998, 0, 31.1717370598279997, 0, 0, 0, 0, 0, 0, -18.7030422358967998, 0, -374.060844717935996, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -18.7030422358967998, 0, 785.527773907665592, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 15.5858685299139998, 0, -374.060844717935996, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1.41689713908309089, 0, 31.1717370598279997, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 25/2, mj = 21/2 + 0, -3.92321052893598442, 0, 0, 0, 0, 43.1553158182958286, 0, 86.3106316365916572, 0, 0, 0, 0, 0, 0, -51.7863789819549943, 0, -1035.72757963909989, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -51.7863789819549943, 0, 2175.02791724210976, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 43.1553158182958286, 0, -1035.72757963909989, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -3.92321052893598442, 0, 86.3106316365916572, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -8.63106316365916572, 0, 0, 0, 0, 0, 0, 129.465947454887486, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -362.50465287368496, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 258.931894909774972, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -43.1553158182958286, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.784642105787196884, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 25/2, mj = 23/2 + 0, 0, 0, 0, -29.8988798455876938, 0, 0, 0, 0, 0, 0, 448.483197683815407, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1255.75295351468314, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 896.966395367630815, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -149.494399227938469, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.71807998596251762, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1.35903999298125881, 0, 0, 0, 0, -24.9157332046564115, 0, 0, 0, 0, 0, 0, 0, 0, 89.6966395367630815, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -89.6966395367630815, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 24.9157332046564115, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1.35903999298125881, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - // j = 25/2, mj = 25/2 + 0, 6.79519996490629405, 0, 0, 0, 0, -124.578666023282058, 0, 0, 0, 0, 0, 0, 0, 0, 448.483197683815407, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -448.483197683815407, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 124.578666023282058, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -6.79519996490629405, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, }; @@ -12671,13 +12657,13 @@ static int _len_cart[] = { struct cart2sp_t { double *cart2sph; - double *cart2j_lt_lR; // j < kappa, l > 0 - double *cart2j_lt_lI; // j < kappa, l > 0 - double *cart2j_gt_lR; // j > kappa, l < 0 - double *cart2j_gt_lI; // j > kappa, l < 0 + double *cart2j_lt_lR; + double *cart2j_lt_lI; + double *cart2j_gt_lR; + double *cart2j_gt_lI; }; -// [*] = n(n+1)(n+2)(n+3)/4+(n+1)(n+2)(n+3)/6 + static struct cart2sp_t g_c2s[] = { {g_trans_cart2sph ,g_trans_cart2jR , g_trans_cart2jI , g_trans_cart2jR , g_trans_cart2jI }, {g_trans_cart2sph+1 ,g_trans_cart2jR+4 , g_trans_cart2jI+4 , g_trans_cart2jR+16 , g_trans_cart2jI+16 }, @@ -12697,7 +12683,7 @@ static struct cart2sp_t g_c2s[] = { {g_trans_cart2sph+14960, NULL, NULL, NULL, NULL}, }; -// transform integrals from cartesian to spheric + static double *a_bra_cart2spheric(double *gsph, FINT nket, double *gcart, FINT l) { FINT nf = _len_cart[l]; @@ -12715,24 +12701,16 @@ static double *a_ket_cart2spheric(double *gsph, double *gcart, return gsph; } -// transform s function from cartesian to spheric + static double *s_bra_cart2spheric(double *gsph, FINT nket, double *gcart, FINT l) { - /* - FINT i; - for (i = 0; i < nket; i++) { - *gsph = gcart[i]; - }*/ + return gcart; } static double *s_ket_cart2spheric(double *gsph, double *gcart, FINT lds, FINT nbra, FINT l) { - /* - FINT i; - for (i = 0; i < nbra; i++) { - gsph[i] = gcart[i]; - }*/ + return gcart; } static double *s_ket_cart2spheric_copy(double *gsph, double *gcart, @@ -12745,15 +12723,15 @@ static double *s_ket_cart2spheric_copy(double *gsph, double *gcart, return gsph; } -// transform p function from cartesian to spheric + static double *p_bra_cart2spheric(double *gsph, FINT nket, double *gcart, FINT l) { #ifdef PYPZPX FINT i; for (i = 0; i < nket; i++) { - gsph[i*3+0] = gcart[i*3+1]; // py - gsph[i*3+1] = gcart[i*3+2]; // pz - gsph[i*3+2] = gcart[i*3+0]; // px + gsph[i*3+0] = gcart[i*3+1]; + gsph[i*3+1] = gcart[i*3+2]; + gsph[i*3+2] = gcart[i*3+0]; } return gsph; #else @@ -12766,9 +12744,9 @@ static double *p_ket_cart2spheric(double *gsph, double *gcart, #ifdef PYPZPX FINT i; for (i = 0; i < nbra; i++) { - gsph[0*nbra+i] = gcart[1*nbra+i]; // py - gsph[1*nbra+i] = gcart[2*nbra+i]; // pz - gsph[2*nbra+i] = gcart[0*nbra+i]; // px + gsph[0*nbra+i] = gcart[1*nbra+i]; + gsph[1*nbra+i] = gcart[2*nbra+i]; + gsph[2*nbra+i] = gcart[0*nbra+i]; } return gsph; #else @@ -12781,9 +12759,9 @@ static double *p_ket_cart2spheric_copy(double *gsph, double *gcart, FINT i; #ifdef PYPZPX for (i = 0; i < nbra; i++) { - gsph[0*nbra+i] = gcart[1*nbra+i]; // py - gsph[1*nbra+i] = gcart[2*nbra+i]; // pz - gsph[2*nbra+i] = gcart[0*nbra+i]; // px + gsph[0*nbra+i] = gcart[1*nbra+i]; + gsph[1*nbra+i] = gcart[2*nbra+i]; + gsph[2*nbra+i] = gcart[0*nbra+i]; } #else for (i = 0; i < nbra; i++) { @@ -12795,7 +12773,7 @@ static double *p_ket_cart2spheric_copy(double *gsph, double *gcart, return gsph; } -// transform d function from cartesian to spheric + static double *d_bra_cart2spheric(double *gsph, FINT nket, double *gcart, FINT l) { double *coeff_c2s = g_c2s[2].cart2sph; @@ -12842,7 +12820,7 @@ static double *d_ket_cart2spheric(double *gsph, double *gcart, return pgsph; } -// transform f function from cartesian to spheric + static double *f_bra_cart2spheric(double *gsph, FINT nket, double *gcart, FINT l) { double *coeff_c2s = g_c2s[3].cart2sph; @@ -12909,7 +12887,7 @@ static double *f_ket_cart2spheric(double *gsph, double *gcart, return pgsph; } -// transform g function from cartesian to spheric + static double *g_bra_cart2spheric(double *gsph, FINT nket, double *gcart, FINT l) { double *coeff_c2s = g_c2s[4].cart2sph; @@ -13004,11 +12982,14 @@ static double *g_ket_cart2spheric(double *gsph, double *gcart, return pgsph; } -/* - * return the address of gemm results, for s,p function, results == - * input, so return the input address optimize - */ + +#ifdef __cplusplus +//double *(*c2s_bra_sph[16])(...) = { +typedef double *(*Funcs) (double *gsph, int nket, double *gcart, int l); +Funcs c2s_bra_sph[16] = { +#else double *(*c2s_bra_sph[])() = { +#endif s_bra_cart2spheric, p_bra_cart2spheric, d_bra_cart2spheric, @@ -13067,8 +13048,8 @@ double *(*c2s_ket_sph1[])(double *gsph, double *gcart, a_ket_cart2spheric, }; -// [ca, cb] * [ 1+1j*z, y+1j*x] -// [-y+1j*x, 1-1j*z] + + static void a_bra_cart2spinor_si(double *gspR, double *gspI, double *gx, double *gy, double *gz, double *g1, FINT nket, FINT kappa, FINT l) @@ -13080,7 +13061,7 @@ static void a_bra_cart2spinor_si(double *gspR, double *gspI, double *gspbR = gspR + nket * nd; double *gspbI = gspI + nket * nd; double *coeffR, *coeffI; - if (kappa < 0) { // j = l + 1/2 + if (kappa < 0) { coeffR = g_c2s[l].cart2j_gt_lR; coeffI = g_c2s[l].cart2j_gt_lI; } else { @@ -13130,7 +13111,7 @@ static void a_bra_cart2spinor_sf(double *gspR, double *gspI, double *gspbR = gspR + nket * nd; double *gspbI = gspI + nket * nd; double *coeffR, *coeffI; - if (kappa < 0) { // j = l + 1/2 + if (kappa < 0) { coeffR = g_c2s[l].cart2j_gt_lR; coeffI = g_c2s[l].cart2j_gt_lI; } else { @@ -13178,7 +13159,7 @@ static void a_bra1_cart2spinor_si(double *gspR, double *gspI, double *gspbR = gspR + nket * ndg; double *gspbI = gspI + nket * ndg; double *coeffR, *coeffI; - if (kappa < 0) { // j = l + 1/2 + if (kappa < 0) { coeffR = g_c2s[l].cart2j_gt_lR; coeffI = g_c2s[l].cart2j_gt_lI; } else { @@ -13230,7 +13211,7 @@ static void a_bra1_cart2spinor_sf(double *gspR, double *gspI, double *gspbR = gspR + nket * ndg; double *gspbI = gspI + nket * ndg; double *coeffR, *coeffI; - if (kappa < 0) { // j = l + 1/2 + if (kappa < 0) { coeffR = g_c2s[l].cart2j_gt_lR; coeffI = g_c2s[l].cart2j_gt_lI; } else { @@ -13287,7 +13268,7 @@ static void a_bra1_cart2spinor_zi(double *gspR, double *gspI, double *gzI = gz + nket * nf * ngrids; double *g1I = g1 + nket * nf * ngrids; double *coeffR, *coeffI; - if (kappa < 0) { // j = l + 1/2 + if (kappa < 0) { coeffR = g_c2s[l].cart2j_gt_lR; coeffI = g_c2s[l].cart2j_gt_lI; } else { @@ -13318,8 +13299,8 @@ static void a_bra1_cart2spinor_zi(double *gspR, double *gspI, cbI = coeffI[i*nf*2+nf+n]; #pragma GCC ivdep for (m = 0; m < ngrids; m++) { - // [ 1+1j*z, y+1j*x] - // [-y+1j*x, 1-1j*z] + + v11R = g1R[(j*nf+n)*ngrids+m] - gzI[(j*nf+n)*ngrids+m]; v11I = g1I[(j*nf+n)*ngrids+m] + gzR[(j*nf+n)*ngrids+m]; v12R = gyR[(j*nf+n)*ngrids+m] - gxI[(j*nf+n)*ngrids+m]; @@ -13351,7 +13332,7 @@ static void a_bra1_cart2spinor_zf(double *gspR, double *gspI, double *g1R = g1; double *g1I = g1 + nket * nf * ngrids; double *coeffR, *coeffI; - if (kappa < 0) { // j = l + 1/2 + if (kappa < 0) { coeffR = g_c2s[l].cart2j_gt_lR; coeffI = g_c2s[l].cart2j_gt_lI; } else { @@ -13390,8 +13371,8 @@ static void a_bra1_cart2spinor_zf(double *gspR, double *gspI, } #if 0 -// [ 1+1j*z, y+1j*x] * [ca] -// [-y+1j*x, 1-1j*z] [cb] + + static void a_ket_cart2spinor_si(double *gspR, double *gspI, double *gx, double *gy, double *gz, double *g1, FINT lds, FINT nbra, FINT kappa, FINT l) @@ -13403,7 +13384,7 @@ static void a_ket_cart2spinor_si(double *gspR, double *gspI, double *gspbR = gspR + lds * nd; double *gspbI = gspI + lds * nd; double *coeffR, *coeffI; - if (kappa < 0) { // j = l + 1/2 + if (kappa < 0) { coeffR = g_c2s[l].cart2j_gt_lR; coeffI = g_c2s[l].cart2j_gt_lI; } else { @@ -13433,8 +13414,8 @@ static void a_ket_cart2spinor_si(double *gspR, double *gspI, vx = gx[j+n*nbra]; vy = gy[j+n*nbra]; vz = gz[j+n*nbra]; -// [ 1+1j*z, y+1j*x] * [ca] -// [-y+1j*x, 1-1j*z] [cb] + + gspaR[j+i*lds] += caR * v1 - caI * vz + cbR * vy - cbI * vx; gspaI[j+i*lds] += caI * v1 + caR * vz + cbI * vy + cbR * vx; gspbR[j+i*lds] += cbR * v1 + cbI * vz - caR * vy - caI * vx; @@ -13455,7 +13436,7 @@ static void a_ket_cart2spinor_sf(double *gspR, double *gspI, double *gspbR = gspR + lds * nd; double *gspbI = gspI + lds * nd; double *coeffR, *coeffI; - if (kappa < 0) { // j = l + 1/2 + if (kappa < 0) { coeffR = g_c2s[l].cart2j_gt_lR; coeffI = g_c2s[l].cart2j_gt_lI; } else { @@ -13500,7 +13481,7 @@ static void a_ket_cart2spinor(double *gspR, double *gspI, FINT nf2 = nf * 2; FINT nd = _len_spinor(kappa, l); double *coeffR, *coeffI; - if (kappa < 0) { // j = l + 1/2 + if (kappa < 0) { coeffR = g_c2s[l].cart2j_gt_lR; coeffI = g_c2s[l].cart2j_gt_lI; } else { @@ -13553,7 +13534,7 @@ static void a_ket_cart2spinor(double *gspR, double *gspI, } } -// with phase "i" + static void a_iket_cart2spinor(double *gspR, double *gspI, double *gcartR, double *gcartI, FINT nbra, FINT kappa, FINT l) @@ -13580,7 +13561,7 @@ static void a_ket1_cart2spinor(double *gspR, double *gspI, double *gcartbR = gcartaR + nfs * counts; double *gcartbI = gcartaI + nfs * counts; double *coeffR, *coeffI; - if (kappa < 0) { // j = l + 1/2 + if (kappa < 0) { coeffR = g_c2s[l].cart2j_gt_lR; coeffI = g_c2s[l].cart2j_gt_lI; } else { @@ -13617,7 +13598,7 @@ static void a_ket1_cart2spinor(double *gspR, double *gspI, } } -// with phase "i" + static void a_iket1_cart2spinor(double *gspR, double *gspI, double *gcartR, double *gcartI, FINT nbra, FINT counts, FINT kappa, FINT l) @@ -13630,11 +13611,7 @@ static void a_iket1_cart2spinor(double *gspR, double *gspI, } } -/************************************************* - * - * transform matrices - * - *************************************************/ + static void dcopy_ij(double *out, double *gctr, const FINT ni, const FINT nj, const FINT mi, const FINT mj) @@ -13647,7 +13624,7 @@ static void dcopy_ij(double *out, double *gctr, } } } -static void zcopy_ij(double complex *out, double *gctrR, double *gctrI, +static void zcopy_ij(double *out, double *gctrR, double *gctrI, const FINT ni, const FINT nj, const FINT mi, const FINT mj) { double *dout = (double *)out; @@ -13679,7 +13656,7 @@ static void dcopy_grids_ij(double *out, const double *gctr, } } -static void zcopy_grids_ij(double complex *out, double *gctrR, double *gctrI, +static void zcopy_grids_ij(double *out, double *gctrR, double *gctrI, const FINT ngrids, const FINT ni, const FINT nj, const FINT mgrids, const FINT mi, const FINT mj) { @@ -13701,11 +13678,7 @@ static void zcopy_grids_ij(double complex *out, double *gctrR, double *gctrI, } } -/* - * gctr(i,k,l,j) -> fijkl(i,j,k,l) - * fijkl(ic:ic-1+di,jc:jc-1+dj,kc:kc-1+dk,lc:lc-1+dl) - * fijkl(ni,nj,nk,nl), gctr(mi,mk,ml,mj) - */ + static void dcopy_iklj(double *fijkl, const double *gctr, const FINT ni, const FINT nj, const FINT nk, const FINT nl, const FINT mi, const FINT mj, const FINT mk, const FINT ml) @@ -13824,7 +13797,7 @@ static void dcopy_iklj(double *fijkl, const double *gctr, } } -static void zcopy_iklj(double complex *fijkl, double *gctrR, double *gctrI, +static void zcopy_iklj(double *fijkl, double *gctrR, double *gctrI, const FINT ni, const FINT nj, const FINT nk, const FINT nl, const FINT mi, const FINT mj, const FINT mk, const FINT ml) { @@ -13885,7 +13858,7 @@ void c2s_dset0(double *out, FINT *dims, FINT *counts) out += nijk; } } -void c2s_zset0(double complex *out, FINT *dims, FINT *counts) +void c2s_zset0(double *out, FINT *dims, FINT *counts) { FINT ni = dims[0]; FINT nj = dims[1]; @@ -13903,7 +13876,7 @@ void c2s_zset0(double complex *out, FINT *dims, FINT *counts) FINT dj = counts[1]; FINT dk = counts[2]; FINT dl = counts[3]; - double complex *pout; + double *pout; for (l = 0; l < dl; l++) { for (k = 0; k < dk; k++) { pout = out + k * nij; @@ -13923,19 +13896,14 @@ void c2s_grids_dset0(double *out, FINT *dims, FINT *counts) c2s_dset0(out, dims1, counts1); } -void c2s_grids_zset0(double complex *out, FINT *dims, FINT *counts) +void c2s_grids_zset0(double *out, FINT *dims, FINT *counts) { FINT counts1[4] = {counts[2], counts[0], counts[1], counts[3]}; FINT dims1[4] = {dims[2], dims[0], dims[1],dims [3]}; c2s_zset0(out, dims1, counts1); } -/* - * use f_ket to transform k,l for gctr(i,j,k,l), where - * sizsph = nbra * (2*l+1) - * sizcart = nbra * (l*(l+1)/2) - * and return the pointer to the buffer which holds the transformed gctr - */ + static double *sph2e_inner(double *gsph, double *gcart, FINT l, FINT nbra, FINT ncall, FINT sizsph, FINT sizcart) { @@ -13976,9 +13944,7 @@ static double *sph2e_inner(double *gsph, double *gcart, return gsph; } -/* - * 1e integrals, cartesian to real spheric. - */ + void c2s_sph_1e(double *opij, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache) { @@ -14011,10 +13977,8 @@ void c2s_sph_1e(double *opij, double *gctr, FINT *dims, } } } -/* - * 1e integrals, cartesian to spin-free spinor. - */ -void c2s_sf_1e(double complex *opij, double *gctr, FINT *dims, + +void c2s_sf_1e(double *opij, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache) { FINT *shls = envs->shls; @@ -14051,7 +14015,7 @@ void c2s_sf_1e(double complex *opij, double *gctr, FINT *dims, } } } -void c2s_sf_1ei(double complex *opij, double *gctr, FINT *dims, +void c2s_sf_1ei(double *opij, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache) { FINT *shls = envs->shls; @@ -14088,10 +14052,8 @@ void c2s_sf_1ei(double complex *opij, double *gctr, FINT *dims, } } } -/* - * 1e integrals, cartesian to spinor. - */ -void c2s_si_1e(double complex *opij, double *gctr, FINT *dims, + +void c2s_si_1e(double *opij, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache) { FINT *shls = envs->shls; @@ -14137,7 +14099,7 @@ void c2s_si_1e(double complex *opij, double *gctr, FINT *dims, gc_1 += nf; } } } -void c2s_si_1ei(double complex *opij, double *gctr, FINT *dims, +void c2s_si_1ei(double *opij, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache) { FINT *shls = envs->shls; @@ -14252,10 +14214,8 @@ void c2s_cart_1e_grids(double *out, double *gctr, FINT *dims, } } -/* - * 1e-grids integrals, cartesian to spin-free spinor. - */ -void c2s_sf_1e_grids(double complex *out, double *gctr, FINT *dims, + +void c2s_sf_1e_grids(double *out, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache) { FINT ngrids = envs->ngrids; @@ -14287,7 +14247,7 @@ void c2s_sf_1e_grids(double complex *out, double *gctr, FINT *dims, MALLOC_ALIGN8_INSTACK(tmp1I, buflen); MALLOC_ALIGN8_INSTACK(tmp2R, buflen); MALLOC_ALIGN8_INSTACK(tmp2I, buflen); - double complex *pij; + double *pij; for (grids_offset = 0; grids_offset < ngrids; grids_offset += GRID_BLKSIZE) { bgrids = MIN(ngrids - grids_offset, GRID_BLKSIZE); @@ -14302,7 +14262,7 @@ void c2s_sf_1e_grids(double complex *out, double *gctr, FINT *dims, } } } } -void c2s_sf_1e_gridsi(double complex *out, double *gctr, FINT *dims, +void c2s_sf_1e_gridsi(double *out, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache) { FINT ngrids = envs->ngrids; @@ -14334,7 +14294,7 @@ void c2s_sf_1e_gridsi(double complex *out, double *gctr, FINT *dims, MALLOC_ALIGN8_INSTACK(tmp1I, buflen); MALLOC_ALIGN8_INSTACK(tmp2R, buflen); MALLOC_ALIGN8_INSTACK(tmp2I, buflen); - double complex *pij; + double *pij; for (grids_offset = 0; grids_offset < ngrids; grids_offset += GRID_BLKSIZE) { bgrids = MIN(ngrids - grids_offset, GRID_BLKSIZE); @@ -14349,7 +14309,7 @@ void c2s_sf_1e_gridsi(double complex *out, double *gctr, FINT *dims, } } } } -void c2s_si_1e_grids(double complex *out, double *gctr, FINT *dims, +void c2s_si_1e_grids(double *out, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache) { FINT ngrids = envs->ngrids; @@ -14386,7 +14346,7 @@ void c2s_si_1e_grids(double complex *out, double *gctr, FINT *dims, MALLOC_ALIGN8_INSTACK(tmp1I, buflen); MALLOC_ALIGN8_INSTACK(tmp2R, buflen); MALLOC_ALIGN8_INSTACK(tmp2I, buflen); - double complex *pij; + double *pij; for (grids_offset = 0; grids_offset < ngrids; grids_offset += GRID_BLKSIZE) { bgrids = MIN(ngrids - grids_offset, GRID_BLKSIZE); @@ -14405,7 +14365,7 @@ void c2s_si_1e_grids(double complex *out, double *gctr, FINT *dims, } } } } -void c2s_si_1e_gridsi(double complex *out, double *gctr, FINT *dims, +void c2s_si_1e_gridsi(double *out, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache) { FINT ngrids = envs->ngrids; @@ -14442,7 +14402,7 @@ void c2s_si_1e_gridsi(double complex *out, double *gctr, FINT *dims, MALLOC_ALIGN8_INSTACK(tmp1I, buflen); MALLOC_ALIGN8_INSTACK(tmp2R, buflen); MALLOC_ALIGN8_INSTACK(tmp2I, buflen); - double complex *pij; + double *pij; for (grids_offset = 0; grids_offset < ngrids; grids_offset += GRID_BLKSIZE) { bgrids = MIN(ngrids - grids_offset, GRID_BLKSIZE); @@ -14462,11 +14422,7 @@ void c2s_si_1e_gridsi(double complex *out, double *gctr, FINT *dims, } } -/* - * 2e integrals, cartesian to real spherical functions. - * - * gctr: Cartesian GTO integrals, ordered as - */ + void c2s_sph_2e1(double *out, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache) { @@ -14521,12 +14477,7 @@ void c2s_sph_2e1(double *out, double *gctr, FINT *dims, } } } } } -/* - * 2e integrals, cartesian to spin-free spinor for electron 1. - * - * gctr: Cartesian GTO integrals, ordered as - * opij: partially transformed GTO integrals, ordered as - */ + void c2s_sf_2e1(double *opij, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache) { @@ -14605,12 +14556,8 @@ void c2s_sf_2e1i(double *opij, double *gctr, FINT *dims, } } -/* - * 2e integrals, cartesian to spin-free spinor for electron 2. - * - * opij: partial transformed GTO integrals, ordered as - */ -void c2s_sf_2e2(double complex *fijkl, double *opij, FINT *dims, + +void c2s_sf_2e2(double *fijkl, double *opij, FINT *dims, CINTEnvVars *envs, double *cache) { FINT *shls = envs->shls; @@ -14655,7 +14602,7 @@ void c2s_sf_2e2(double complex *fijkl, double *opij, FINT *dims, MALLOC_INSTACK(tmp1I, len1); MALLOC_INSTACK(tmp2R, len2); MALLOC_INSTACK(tmp2I, len2); - double complex *pfijkl; + double *pfijkl; for (lc = 0; lc < l_ctr; lc++) { for (kc = 0; kc < k_ctr; kc++) { @@ -14668,7 +14615,7 @@ void c2s_sf_2e2(double complex *fijkl, double *opij, FINT *dims, opij += nop * OF_CMPLX; } } } } } -void c2s_sf_2e2i(double complex *fijkl, double *opij, FINT *dims, +void c2s_sf_2e2i(double *fijkl, double *opij, FINT *dims, CINTEnvVars *envs, double *cache) { FINT *shls = envs->shls; @@ -14713,7 +14660,7 @@ void c2s_sf_2e2i(double complex *fijkl, double *opij, FINT *dims, MALLOC_INSTACK(tmp1I, len1); MALLOC_INSTACK(tmp2R, len2); MALLOC_INSTACK(tmp2I, len2); - double complex *pfijkl; + double *pfijkl; for (lc = 0; lc < l_ctr; lc++) { for (kc = 0; kc < k_ctr; kc++) { @@ -14727,12 +14674,7 @@ void c2s_sf_2e2i(double complex *fijkl, double *opij, FINT *dims, } } } } } -/* - * 2e integrals, cartesian to spinor for electron 1. - * - * gctr: Cartesian GTO integrals, ordered as - * opij: partial transformed GTO integrals, ordered as - */ + void c2s_si_2e1(double *opij, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache) { @@ -14828,7 +14770,7 @@ void c2s_si_2e1i(double *opij, double *gctr, FINT *dims, } } -void c2s_si_2e2(double complex *fijkl, double *opij, FINT *dims, +void c2s_si_2e2(double *fijkl, double *opij, FINT *dims, CINTEnvVars *envs, double *cache) { FINT *shls = envs->shls; @@ -14866,7 +14808,7 @@ void c2s_si_2e2(double complex *fijkl, double *opij, FINT *dims, FINT ofk = ni * nj * dk; FINT ofl = ni * nj * nk * dl; FINT ic, jc, kc, lc; - double complex *pfijkl; + double *pfijkl; double *ox = opij; double *oy = ox + nop * OF_CMPLX * i_ctr * j_ctr * k_ctr * l_ctr; double *oz = oy + nop * OF_CMPLX * i_ctr * j_ctr * k_ctr * l_ctr; @@ -14893,7 +14835,7 @@ void c2s_si_2e2(double complex *fijkl, double *opij, FINT *dims, } } } } } -void c2s_si_2e2i(double complex *fijkl, double *opij, FINT *dims, +void c2s_si_2e2i(double *fijkl, double *opij, FINT *dims, CINTEnvVars *envs, double *cache) { FINT *shls = envs->shls; @@ -14931,7 +14873,7 @@ void c2s_si_2e2i(double complex *fijkl, double *opij, FINT *dims, FINT ofk = ni * nj * dk; FINT ofl = ni * nj * nk * dl; FINT ic, jc, kc, lc; - double complex *pfijkl; + double *pfijkl; double *ox = opij; double *oy = ox + nop * OF_CMPLX * i_ctr * j_ctr * k_ctr * l_ctr; double *oz = oy + nop * OF_CMPLX * i_ctr * j_ctr * k_ctr * l_ctr; @@ -14958,9 +14900,7 @@ void c2s_si_2e2i(double complex *fijkl, double *opij, FINT *dims, } } } } } -/* - * 1e integrals, reorder cartesian integrals. - */ + void c2s_cart_1e(double *opij, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache) { @@ -14983,9 +14923,7 @@ void c2s_cart_1e(double *opij, double *gctr, FINT *dims, } } } -/* - * 2e integrals, reorder cartesian integrals. - */ + void c2s_cart_2e1(double *fijkl, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache) { @@ -15019,11 +14957,7 @@ void c2s_cart_2e1(double *fijkl, double *gctr, FINT *dims, CINTEnvVars *envs, } void c2s_cart_2e2() {}; -/************************************************* - * - * 3-center 2-electron integral transformation - * - *************************************************/ + void c2s_sph_3c2e1(double *bufijk, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache) { @@ -15093,9 +15027,7 @@ void c2s_cart_3c2e1(double *bufijk, double *gctr, FINT *dims, } } } } -/* - * ssc ~ (spheric,spheric|cartesian) - */ + void c2s_sph_3c2e1_ssc(double *bufijk, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache) { @@ -15134,10 +15066,8 @@ void c2s_sph_3c2e1_ssc(double *bufijk, double *gctr, FINT *dims, } } } } -/* - * 3c2e spinor integrals, cartesian to spin-free spinor for electron 1. - */ -void c2s_sf_3c2e1(double complex *opijk, double *gctr, FINT *dims, + +void c2s_sf_3c2e1(double *opijk, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache) { FINT *shls = envs->shls; @@ -15177,7 +15107,7 @@ void c2s_sf_3c2e1(double complex *opijk, double *gctr, FINT *dims, MALLOC_INSTACK(tmp1I, len1); MALLOC_INSTACK(tmp2R, len2); MALLOC_INSTACK(tmp2I, len2); - double complex *pijk; + double *pijk; for (kc = 0; kc < k_ctr; kc++) { for (jc = 0; jc < j_ctr; jc++) { @@ -15190,7 +15120,7 @@ void c2s_sf_3c2e1(double complex *opijk, double *gctr, FINT *dims, gctr += nf; } } } } -void c2s_sf_3c2e1i(double complex *opijk, double *gctr, FINT *dims, +void c2s_sf_3c2e1i(double *opijk, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache) { FINT *shls = envs->shls; @@ -15232,7 +15162,7 @@ void c2s_sf_3c2e1i(double complex *opijk, double *gctr, FINT *dims, MALLOC_INSTACK(tmp1I, len1); MALLOC_INSTACK(tmp2R, len2); MALLOC_INSTACK(tmp2I, len2); - double complex *pijk; + double *pijk; for (kc = 0; kc < k_ctr; kc++) { for (jc = 0; jc < j_ctr; jc++) { @@ -15245,10 +15175,8 @@ void c2s_sf_3c2e1i(double complex *opijk, double *gctr, FINT *dims, gctr += nf; } } } } -/* - * 3c2e integrals, cartesian to spinor for electron 1. - */ -void c2s_si_3c2e1(double complex *opijk, double *gctr, FINT *dims, + +void c2s_si_3c2e1(double *opijk, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache) { FINT *shls = envs->shls; @@ -15300,7 +15228,7 @@ void c2s_si_3c2e1(double complex *opijk, double *gctr, FINT *dims, MALLOC_INSTACK(tmp1I, len1); MALLOC_INSTACK(tmp2R, len2); MALLOC_INSTACK(tmp2I, len2); - double complex *pijk; + double *pijk; for (kc = 0; kc < k_ctr; kc++) { for (jc = 0; jc < j_ctr; jc++) { @@ -15320,7 +15248,7 @@ void c2s_si_3c2e1(double complex *opijk, double *gctr, FINT *dims, } } } } -void c2s_si_3c2e1i(double complex *opijk, double *gctr, FINT *dims, +void c2s_si_3c2e1i(double *opijk, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache) { FINT *shls = envs->shls; @@ -15370,7 +15298,7 @@ void c2s_si_3c2e1i(double complex *opijk, double *gctr, FINT *dims, MALLOC_INSTACK(tmp1I, len1); MALLOC_INSTACK(tmp2R, len2); MALLOC_INSTACK(tmp2I, len2); - double complex *pijk; + double *pijk; for (kc = 0; kc < k_ctr; kc++) { for (jc = 0; jc < j_ctr; jc++) { @@ -15390,7 +15318,7 @@ void c2s_si_3c2e1i(double complex *opijk, double *gctr, FINT *dims, } } } } -void c2s_sf_3c2e1_ssc(double complex *opijk, double *gctr, FINT *dims, +void c2s_sf_3c2e1_ssc(double *opijk, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache) { FINT *shls = envs->shls; @@ -15423,7 +15351,7 @@ void c2s_sf_3c2e1_ssc(double complex *opijk, double *gctr, FINT *dims, MALLOC_INSTACK(tmp1I, len1); MALLOC_INSTACK(tmp2R, len2); MALLOC_INSTACK(tmp2I, len2); - double complex *pijk; + double *pijk; for (kc = 0; kc < k_ctr; kc++) { for (jc = 0; jc < j_ctr; jc++) { @@ -15436,7 +15364,7 @@ void c2s_sf_3c2e1_ssc(double complex *opijk, double *gctr, FINT *dims, } } } } -void c2s_sf_3c2e1i_ssc(double complex *opijk, double *gctr, FINT *dims, +void c2s_sf_3c2e1i_ssc(double *opijk, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache) { FINT *shls = envs->shls; @@ -15469,7 +15397,7 @@ void c2s_sf_3c2e1i_ssc(double complex *opijk, double *gctr, FINT *dims, MALLOC_INSTACK(tmp1I, len1); MALLOC_INSTACK(tmp2R, len2); MALLOC_INSTACK(tmp2I, len2); - double complex *pijk; + double *pijk; for (kc = 0; kc < k_ctr; kc++) { for (jc = 0; jc < j_ctr; jc++) { @@ -15481,7 +15409,7 @@ void c2s_sf_3c2e1i_ssc(double complex *opijk, double *gctr, FINT *dims, gctr += nf; } } } } -void c2s_si_3c2e1_ssc(double complex *opijk, double *gctr, FINT *dims, +void c2s_si_3c2e1_ssc(double *opijk, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache) { FINT *shls = envs->shls; @@ -15521,7 +15449,7 @@ void c2s_si_3c2e1_ssc(double complex *opijk, double *gctr, FINT *dims, MALLOC_INSTACK(tmp1I, len1); MALLOC_INSTACK(tmp2R, len2); MALLOC_INSTACK(tmp2I, len2); - double complex *pijk; + double *pijk; for (kc = 0; kc < k_ctr; kc++) { for (jc = 0; jc < j_ctr; jc++) { @@ -15536,7 +15464,7 @@ void c2s_si_3c2e1_ssc(double complex *opijk, double *gctr, FINT *dims, gc_1 += nf; } } } } -void c2s_si_3c2e1i_ssc(double complex *opijk, double *gctr, FINT *dims, +void c2s_si_3c2e1i_ssc(double *opijk, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache) { FINT *shls = envs->shls; @@ -15576,7 +15504,7 @@ void c2s_si_3c2e1i_ssc(double complex *opijk, double *gctr, FINT *dims, MALLOC_INSTACK(tmp1I, len1); MALLOC_INSTACK(tmp2R, len2); MALLOC_INSTACK(tmp2I, len2); - double complex *pijk; + double *pijk; for (kc = 0; kc < k_ctr; kc++) { for (jc = 0; jc < j_ctr; jc++) { @@ -15592,11 +15520,7 @@ void c2s_si_3c2e1i_ssc(double complex *opijk, double *gctr, FINT *dims, } } } } -/************************************************* - * - * 3-center 1-electron integral transformation - * - *************************************************/ + void c2s_sph_3c1e(double *out, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache) { @@ -15609,11 +15533,7 @@ void c2s_cart_3c1e(double *out, double *gctr, FINT *dims, c2s_cart_3c2e1(out, gctr, dims, envs, cache); } -/************************************************* - * - * transform vectors - * - *************************************************/ + double *CINTc2s_bra_sph(double *gsph, FINT nket, double *gcart, FINT l) { return (c2s_bra_sph[l])(gsph, nket, gcart, l); @@ -15627,7 +15547,7 @@ double *CINTc2s_ket_sph1(double *sph, double *cart, FINT lds, FINT ldc, FINT l) return (c2s_ket_sph1[l])(sph, cart, lds, ldc, l); } -void CINTc2s_bra_spinor_e1sf(double complex *gsp, FINT nket, +void CINTc2s_bra_spinor_e1sf(double *gsp, FINT nket, double *gcart, FINT kappa, FINT l) { FINT nf = _len_cart[l]; @@ -15635,7 +15555,7 @@ void CINTc2s_bra_spinor_e1sf(double complex *gsp, FINT nket, double *gspa = (double *)gsp; double *gspb = gspa + nket * nd * OF_CMPLX; double *coeffR, *coeffI; - if (kappa < 0) { // j = l + 1/2 + if (kappa < 0) { coeffR = g_c2s[l].cart2j_gt_lR; coeffI = g_c2s[l].cart2j_gt_lI; } else { @@ -15671,15 +15591,15 @@ void CINTc2s_bra_spinor_e1sf(double complex *gsp, FINT nket, } } } -void CINTc2s_bra_spinor_sf(double complex *gsp, FINT nket, - double complex *gcart, FINT kappa, FINT l) +/*void CINTc2s_bra_spinor_sf(double *gsp, FINT nket, + double *gcart, FINT kappa, FINT l) { FINT nf = _len_cart[l]; FINT nd = _len_spinor(kappa, l); double *gspa = (double *)gsp; double *gspb = gspa + nket * nd * OF_CMPLX; double *coeffR, *coeffI; - if (kappa < 0) { // j = l + 1/2 + if (kappa < 0) { coeffR = g_c2s[l].cart2j_gt_lR; coeffI = g_c2s[l].cart2j_gt_lI; } else { @@ -15714,134 +15634,20 @@ void CINTc2s_bra_spinor_sf(double complex *gsp, FINT nket, gspb[(j*nd+i)*OF_CMPLX ] = sbR; gspb[(j*nd+i)*OF_CMPLX+1] = sbI; } } -} - -void CINTc2s_ket_spinor(double complex *gsp, FINT nbra, - double complex *gcart, FINT kappa, FINT l) -{ - FINT nf = _len_cart[l]; - FINT nf2 = nf * 2; - FINT nd = _len_spinor(kappa, l); - double *coeffR, *coeffI; - double *gspz = (double *)gsp; - if (kappa < 0) { // j = l + 1/2 - coeffR = g_c2s[l].cart2j_gt_lR; - coeffI = g_c2s[l].cart2j_gt_lI; - } else { - coeffR = g_c2s[l].cart2j_lt_lR; - coeffI = g_c2s[l].cart2j_lt_lI; - } - - FINT i, j, n; - double cR, cI, gR, gI; - - for (i = 0; i < nd; i++) { -#pragma GCC ivdep - for (j = 0; j < nbra; j++) { - gspz[(j+i*nbra)*OF_CMPLX ] = 0; - gspz[(j+i*nbra)*OF_CMPLX+1] = 0; - } - for (n = 0; n < nf2; n++) { - cR = coeffR[i*nf2+n]; - cI = coeffI[i*nf2+n]; -#pragma GCC ivdep - for (j = 0; j < nbra; j++) { - gR = creal(gcart[j+n*nbra]); - gI = cimag(gcart[j+n*nbra]); - gspz[(j+i*nbra)*OF_CMPLX ] += cR * gR - cI * gI; - gspz[(j+i*nbra)*OF_CMPLX+1] += cI * gR + cR * gI; - } - } - } -} - -void CINTc2s_iket_spinor(double complex *gsp, FINT nbra, - double complex *gcart, FINT kappa, FINT l) -{ - FINT nf = _len_cart[l]; - FINT nf2 = nf * 2; - FINT nd = _len_spinor(kappa, l); - double *coeffR, *coeffI; - double *gspz = (double *)gsp; - if (kappa < 0) { // j = l + 1/2 - coeffR = g_c2s[l].cart2j_gt_lR; - coeffI = g_c2s[l].cart2j_gt_lI; - } else { - coeffR = g_c2s[l].cart2j_lt_lR; - coeffI = g_c2s[l].cart2j_lt_lI; - } - - FINT i, j, n; - double cR, cI, gR, gI; - - for (i = 0; i < nd; i++) { -#pragma GCC ivdep - for (j = 0; j < nbra; j++) { - gspz[(j+i*nbra)*OF_CMPLX ] = 0; - gspz[(j+i*nbra)*OF_CMPLX+1] = 0; - } - for (n = 0; n < nf2; n++) { - cR = coeffR[i*nf2+n]; - cI = coeffI[i*nf2+n]; -#pragma GCC ivdep - for (j = 0; j < nbra; j++) { - gR = creal(gcart[j+n*nbra]); - gI = cimag(gcart[j+n*nbra]); - gspz[(j+i*nbra)*OF_CMPLX ] -= cI * gR + cR * gI; - gspz[(j+i*nbra)*OF_CMPLX+1] += cR * gR - cI * gI; - } - } - } -} - -void CINTc2s_bra_spinor(double complex *gsp, FINT nket, - double complex *gcart, FINT kappa, FINT l) -{ - FINT nf = _len_cart[l]; - FINT nf2 = nf * 2; - FINT nd = _len_spinor(kappa, l); - double *gspz = (double *)gsp; - double *coeffR, *coeffI; - if (kappa < 0) { // j = l + 1/2 - coeffR = g_c2s[l].cart2j_gt_lR; - coeffI = g_c2s[l].cart2j_gt_lI; - } else { - coeffR = g_c2s[l].cart2j_lt_lR; - coeffI = g_c2s[l].cart2j_lt_lI; - } - - FINT i, j, n; - double sR, sI, cR, cI, gR, gI; +}*/ - for (j = 0; j < nket; j++) { - for (i = 0; i < nd; i++) { - sR = 0; - sI = 0; -#pragma GCC ivdep - for (n = 0; n < nf2; n++) { - gR = creal(gcart[j*nf2+n]); - gI = cimag(gcart[j*nf2+n]); - cR = coeffR[i*nf2+n]; - cI = coeffI[i*nf2+n]; - sR += cR * gR + cI * gI; - sI += cR * gI - cI * gR; - } - gspz[(j*nd+i)*OF_CMPLX ] = sR; - gspz[(j*nd+i)*OF_CMPLX+1] = sI; - } } -} -void CINTc2s_bra_spinor_si(double complex *gsp, FINT nket, - double complex *gcart, FINT kappa, FINT l) +/*void CINTc2s_bra_spinor_si(double *gsp, FINT nket, + double *gcart, FINT kappa, FINT l) { FINT nf = _len_cart[l]; FINT nf2 = nf * 2; FINT nd = _len_spinor(kappa, l); double *gspz = (double *)gsp; - double complex *gcarta = gcart; - double complex *gcartb = gcarta + nf * nket; + double *gcarta = gcart; + double *gcartb = gcarta + nf * nket; double *coeffR, *coeffI; - if (kappa < 0) { // j = l + 1/2 + if (kappa < 0) { coeffR = g_c2s[l].cart2j_gt_lR; coeffI = g_c2s[l].cart2j_gt_lI; } else { @@ -15872,13 +15678,10 @@ void CINTc2s_bra_spinor_si(double complex *gsp, FINT nket, gspz[(j*nd+i)*OF_CMPLX ] = sR; gspz[(j*nd+i)*OF_CMPLX+1] = sI; } } -} +}*/ -/* - * vectors gspa and gspb are the upper and lower components of the - * two-component vector - */ -void CINTc2s_ket_spinor_sf1(double complex *gspa, double complex *gspb, double *gcart, + +void CINTc2s_ket_spinor_sf1(double *gspa, double *gspb, double *gcart, FINT lds, FINT ldc, FINT nctr, FINT kappa, FINT l) { FINT nf = _len_cart[l]; @@ -15886,7 +15689,7 @@ void CINTc2s_ket_spinor_sf1(double complex *gspa, double complex *gspb, double * double *gspaz = (double *)gspa; double *gspbz = (double *)gspb; double *coeffR, *coeffI; - if (kappa < 0) { // j = l + 1/2 + if (kappa < 0) { coeffR = g_c2s[l].cart2j_gt_lR; coeffI = g_c2s[l].cart2j_gt_lI; } else { @@ -15927,7 +15730,7 @@ void CINTc2s_ket_spinor_sf1(double complex *gspa, double complex *gspb, double * } } -void CINTc2s_iket_spinor_sf1(double complex *gspa, double complex *gspb, double *gcart, +void CINTc2s_iket_spinor_sf1(double *gspa, double *gspb, double *gcart, FINT lds, FINT ldc, FINT nctr, FINT kappa, FINT l) { FINT nf = _len_cart[l]; @@ -15935,7 +15738,7 @@ void CINTc2s_iket_spinor_sf1(double complex *gspa, double complex *gspb, double double *gspaz = (double *)gspa; double *gspbz = (double *)gspb; double *coeffR, *coeffI; - if (kappa < 0) { // j = l + 1/2 + if (kappa < 0) { coeffR = g_c2s[l].cart2j_gt_lR; coeffI = g_c2s[l].cart2j_gt_lI; } else { @@ -15976,7 +15779,7 @@ void CINTc2s_iket_spinor_sf1(double complex *gspa, double complex *gspb, double } } -void CINTc2s_ket_spinor_si1(double complex *gspa, double complex *gspb, double *gcart, +void CINTc2s_ket_spinor_si1(double *gspa, double *gspb, double *gcart, FINT lds, FINT ldc, FINT nctr, FINT kappa, FINT l) { FINT nf = _len_cart[l]; @@ -15989,7 +15792,7 @@ void CINTc2s_ket_spinor_si1(double complex *gspa, double complex *gspb, double * double *gspaz = (double *)gspa; double *gspbz = (double *)gspb; double *coeffR, *coeffI; - if (kappa < 0) { // j = l + 1/2 + if (kappa < 0) { coeffR = g_c2s[l].cart2j_gt_lR; coeffI = g_c2s[l].cart2j_gt_lI; } else { @@ -16036,7 +15839,7 @@ void CINTc2s_ket_spinor_si1(double complex *gspa, double complex *gspb, double * } } -void CINTc2s_iket_spinor_si1(double complex *gspa, double complex *gspb, double *gcart, +void CINTc2s_iket_spinor_si1(double *gspa, double *gspb, double *gcart, FINT lds, FINT ldc, FINT nctr, FINT kappa, FINT l) { FINT nf = _len_cart[l]; @@ -16049,7 +15852,7 @@ void CINTc2s_iket_spinor_si1(double complex *gspa, double complex *gspb, double double *gspaz = (double *)gspa; double *gspbz = (double *)gspb; double *coeffR, *coeffI; - if (kappa < 0) { // j = l + 1/2 + if (kappa < 0) { coeffR = g_c2s[l].cart2j_gt_lR; coeffI = g_c2s[l].cart2j_gt_lI; } else { @@ -16097,11 +15900,7 @@ void CINTc2s_iket_spinor_si1(double complex *gspa, double complex *gspb, double } } -/* - * Spherical to Cartesian back transformation - * The input gsph (Fortran contiguous) has l*2+1 rows - * The output gcart (Fortran contiguous) has (l+1)*(l+2)/2 rows - */ + double *CINTs2c_bra_sph(double *gsph, FINT nket, double *gcart, FINT l) { FINT nf = (l+1)*(l+2)/2; @@ -16116,20 +15915,13 @@ double *CINTs2c_ket_sph(double *gsph, FINT nbra, double *gcart, FINT l) CINTdgemm_NT(nbra, nf, nd, gsph, g_c2s[l].cart2sph, gcart); return gcart; } -/* - * Copyright (C) 2013 Qiming Sun - * - * c to fortran interface - */ + #ifdef WITH_FORTRAN #include #include -/* - * * * * * * * * * * * * * * * * * * * * * - * for cint_bas.c - */ + FINT cintlen_spinor_(const FINT *bas_id, const FINT *bas) { @@ -16163,65 +15955,49 @@ FINT cintcgto_spinor_(const FINT *bas_id, const FINT *bas) return CINTcgto_spinor(*bas_id, bas); } -/* - * tot. primitive atomic spheric GTOs in a shell - */ + FINT cinttot_pgto_spheric_(const FINT *bas, const FINT *nbas) { return CINTtot_pgto_spheric(bas, *nbas); } -/* - * tot. primitive atomic spinors in a shell - */ + FINT cinttot_pgto_spinor_(const FINT *bas, const FINT *nbas) { return CINTtot_pgto_spinor(bas, *nbas); } -/* - * tot. contracted atomic cartesian GTOs in a shell - */ + FINT cinttot_cgto_cart_(const FINT *bas, const FINT *nbas) { return CINTtot_cgto_cart(bas, *nbas); } -/* - * tot. contracted atomic spheric GTOs in a shell - */ + FINT cinttot_cgto_spheric_(const FINT *bas, const FINT *nbas) { return CINTtot_cgto_spheric(bas, *nbas); } -/* - * tot. contracted atomic spinors in a shell - */ + FINT cinttot_cgto_spinor_(const FINT *bas, const FINT *nbas) { return CINTtot_cgto_spinor(bas, *nbas); } -/* - * offset of each shell for cartesian GTOs - */ + void cintshells_cart_offset_(FINT ao_loc[], const FINT *bas, const FINT *nbas) { CINTshells_cart_offset(ao_loc, bas, *nbas); } -/* - * offset of each shell for real spheric GTOs - */ + void cintshells_spheric_offset_(FINT ao_loc[], const FINT *bas, const FINT *nbas) { CINTshells_spheric_offset(ao_loc, bas, *nbas); } -/* - * offset of each shell for AO spinors - */ + void cintshells_spinor_offset_(FINT ao_loc[], const FINT *bas, const FINT *nbas) { CINTshells_spinor_offset(ao_loc, bas, *nbas); @@ -16232,12 +16008,9 @@ double cintgto_norm_(FINT *n, double *a) return CINTgto_norm(*n, *a); } -/* - * * * * * * * * * * * * * * * * * * * * * - * let Fortran be able to change CINTOpt - */ -/* in Fortran, pass an integer(8) to hold the pointer of CINTOpt */ -//typedef int64_t CINTOptPtrAsInteger8; + + + void cintinit_2e_optimizer_(CINTOpt **opt, FINT *atm, FINT *natm, FINT *bas, FINT *nbas, double *env) @@ -16260,10 +16033,7 @@ void cintdel_optimizer_(CINTOpt **opt) } #endif -/* - * Copyright (C) 2021 Qiming Sun - * - */ + #include #include @@ -16362,19 +16132,19 @@ FINT CINTg0_1e_grids(double *g, double cutoff, x = aij * RGSQUARE(rijrg, ig); CINTrys_roots(nroots, x, ubuf, wbuf); for (i = 0; i < nroots; i++) { - // transform to t^2 + u[ig+GRID_BLKSIZE*i] = ubuf[i] / (ubuf[i] + 1); w[ig+GRID_BLKSIZE*i] = wbuf[i] * fac1; } } - } else if (omega < 0.) { // short-range part of range-separated Coulomb + } else if (omega < 0.) { a0 = aij; fac1 = envs->fac[0] / aij; if (zeta == 0.) { tau2 = 1.; omega2 = omega * omega; theta = omega2 / (omega2 + aij); - } else { // zeta > 0. + } else { tau2 = zeta / (zeta + aij); a0 *= tau2; fac1 *= sqrt(tau2); @@ -16382,16 +16152,16 @@ FINT CINTg0_1e_grids(double *g, double cutoff, theta = omega2 / (omega2 + a0); } sqrt_theta = sqrt(theta); - // very small erfc() leads to ~0 weights. They can cause - // numerical issue in sr_rys_roots. Use this cutoff as a - // temporary solution to avoid numerical issues + + + double temp_cutoff = MIN(cutoff, EXPCUTOFF_SR); int rorder = envs->rys_order; double tau_theta, fac_theta; for (ig = 0; ig < bgrids; ig++) { x = a0 * RGSQUARE(rijrg, ig); if (theta * x > temp_cutoff) { - // very small erfc() leads to ~0 weights + for (i = 0; i < nroots; i++) { u[ig+GRID_BLKSIZE*i] = 0; w[ig+GRID_BLKSIZE*i] = 0; @@ -16416,20 +16186,20 @@ FINT CINTg0_1e_grids(double *g, double cutoff, } } } else { - // * long-range part of range-separated Coulomb - // * or Gaussian charge model, with rho(r) = Norm exp(-zeta*r^2) + + a0 = aij; fac1 = envs->fac[0] / aij; - if (zeta == 0.) { // omega > 0. + if (zeta == 0.) { omega2 = omega * omega; theta = omega2 / (omega2 + aij); a0 *= theta; fac1 *= sqrt(theta); - } else if (omega == 0.) { // zeta > 0. + } else if (omega == 0.) { theta = zeta / (zeta + aij); a0 *= theta; fac1 *= sqrt(theta); - } else { // omega > 0. && zeta > 0. + } else { omega2 = omega * omega; theta = omega2*zeta / (omega2*zeta + (zeta+omega2)*aij); a0 *= theta; @@ -16439,7 +16209,7 @@ FINT CINTg0_1e_grids(double *g, double cutoff, x = a0 * RGSQUARE(rijrg, ig); CINTrys_roots(nroots, x, ubuf, wbuf); for (i = 0; i < nroots; i++) { - // u stores t^2 = tau^2 * theta + u[ig+GRID_BLKSIZE*i] = ubuf[i] / (ubuf[i] + 1) * theta; w[ig+GRID_BLKSIZE*i] = wbuf[i] * fac1; } @@ -16454,13 +16224,13 @@ FINT CINTg0_1e_grids(double *g, double cutoff, FINT lj, di, dj; double *rx; if (envs->li_ceil > envs->lj_ceil) { - //li = envs->li_ceil; + lj = envs->lj_ceil; di = envs->g_stride_i; dj = envs->g_stride_j; rx = envs->ri; } else { - //li = envs->lj_ceil; + lj = envs->li_ceil; di = envs->g_stride_j; dj = envs->g_stride_i; @@ -16611,7 +16381,7 @@ void CINTnabla1i_grids(double *f, double *g, double *fz = f + envs->g_size * 2; for (j = 0; j <= lj; j++) { - //f(...,0,...) = -2*ai*g(...,1,...) + for (n = 0; n < nroots; n++) { ptr = dj * j + n * GRID_BLKSIZE; #pragma GCC ivdep @@ -16621,7 +16391,7 @@ void CINTnabla1i_grids(double *f, double *g, fz[ig] = ai2 * gz[ig+di]; } } - //f(...,i,...) = i*g(...,i-1,...)-2*ai*g(...,i+1,...) + for (i = 1; i <= li; i++) { for (n = 0; n < nroots; n++) { ptr = dj * j + di * i + n * GRID_BLKSIZE; @@ -16652,7 +16422,7 @@ void CINTnabla1j_grids(double *f, double *g, double *fy = f + envs->g_size; double *fz = f + envs->g_size * 2; - //f(...,0,...) = -2*aj*g(...,1,...) + for (i = 0; i <= li; i++) { for (n = 0; n < nroots; n++) { ptr = di * i + n * GRID_BLKSIZE; @@ -16663,7 +16433,7 @@ void CINTnabla1j_grids(double *f, double *g, fz[ig] = aj2 * gz[ig+dj]; } } } - //f(...,j,...) = j*g(...,j-1,...)-2*aj*g(...,j+1,...) + for (j = 1; j <= lj; j++) { for (i = 0; i <= li; i++) { for (n = 0; n < nroots; n++) { @@ -16734,12 +16504,9 @@ void CINTx1j_grids(double *f, double *g, double *rj, } } } } } -/* - * Copyright (C) 2013- Qiming Sun - * - */ -#include + +//#include #include #include #include @@ -16788,7 +16555,7 @@ void CINTinit_int2e_EnvVars(CINTEnvVars *envs, FINT *ng, FINT *shls, if (env[PTR_EXPCUTOFF] == 0) { envs->expcutoff = EXPCUTOFF; } else { - // +1 to ensure accuracy. See comments in function CINT2e_loop_nopt + envs->expcutoff = MAX(MIN_EXPCUTOFF, env[PTR_EXPCUTOFF]) + 1; } @@ -16881,6 +16648,27 @@ void CINTinit_int2e_EnvVars(CINTEnvVars *envs, FINT *ng, FINT *shls, envs->rirj[2] = envs->rj[2] - envs->ri[2]; } + #ifdef __cplusplus + if (rys_order <= 2) { + envs->f_g0_2d4d = (void (*)(...))&CINTg0_2e_2d4d_unrolled; + if (rys_order != nrys_roots) { + envs->f_g0_2d4d = (void (*)(...))&CINTsrg0_2e_2d4d_unrolled; + } + } else if (kbase) { + if (ibase) { + envs->f_g0_2d4d = (void (*)(...))&CINTg0_2e_ik2d4d; + } else { + envs->f_g0_2d4d = (void (*)(...))&CINTg0_2e_kj2d4d; + } + } else { + if (ibase) { + envs->f_g0_2d4d = (void (*)(...))&CINTg0_2e_il2d4d; + } else { + envs->f_g0_2d4d = (void (*)(...))&CINTg0_2e_lj2d4d; + } + } + envs->f_g0_2e = (int (*)(...))&CINTg0_2e; + #else if (rys_order <= 2) { envs->f_g0_2d4d = &CINTg0_2e_2d4d_unrolled; if (rys_order != nrys_roots) { @@ -16900,6 +16688,8 @@ void CINTinit_int2e_EnvVars(CINTEnvVars *envs, FINT *ng, FINT *shls, } } envs->f_g0_2e = &CINTg0_2e; + + #endif } void CINTg2e_index_xyz(FINT *idx, const CINTEnvVars *envs) @@ -16985,20 +16775,18 @@ void CINTg2e_index_xyz(FINT *idx, const CINTEnvVars *envs) break; default: for (i = 0; i < nfi; i++) { - idx[n+0] = ofkx + di * i_nx[i]; //(:,ix,kx,lx,jx,1) - idx[n+1] = ofky + di * i_ny[i]; //(:,iy,ky,ly,jy,2) - idx[n+2] = ofkz + di * i_nz[i]; //(:,iz,kz,lz,jz,3) + idx[n+0] = ofkx + di * i_nx[i]; + idx[n+1] = ofky + di * i_ny[i]; + idx[n+2] = ofkz + di * i_nz[i]; n += 3; - } // i + } } - } // k - } // l - } // j + } + } + } } -/* - * g(nroots,0:nmax,0:mmax) - */ + void CINTg0_2e_2d(double *g, Rys2eT *bc, CINTEnvVars *envs) { const FINT nroots = envs->nrys_roots; @@ -17015,7 +16803,7 @@ void CINTg0_2e_2d(double *g, Rys2eT *bc, CINTEnvVars *envs) for (i = 0; i < nroots; i++) { gx[i] = 1; gy[i] = 1; - //gz[i] = w[i]; + } double s0x, s1x, s2x, t0x, t1x; @@ -17033,9 +16821,9 @@ void CINTg0_2e_2d(double *g, Rys2eT *bc, CINTEnvVars *envs) b01 = bc->b01[i]; b00 = bc->b00[i]; if (nmax > 0) { - // gx(irys,0,1) = c00(irys) * gx(irys,0,0) - // gx(irys,0,n+1) = c00(irys)*gx(irys,0,n) - // + n*b10(irys)*gx(irys,0,n-1) + + + s0x = gx[i]; s0y = gy[i]; s0z = gz[i]; @@ -17062,9 +16850,9 @@ void CINTg0_2e_2d(double *g, Rys2eT *bc, CINTEnvVars *envs) } if (mmax > 0) { - // gx(irys,1,0) = c0p(irys) * gx(irys,0,0) - // gx(irys,m+1,0) = c0p(irys)*gx(irys,m,0) - // + m*b01(irys)*gx(irys,m-1,0) + + + s0x = gx[i]; s0y = gy[i]; s0z = gz[i]; @@ -17090,10 +16878,10 @@ void CINTg0_2e_2d(double *g, Rys2eT *bc, CINTEnvVars *envs) } if (nmax > 0) { - // gx(irys,1,1) = c0p(irys)*gx(irys,0,1) + b00(irys)*gx(irys,0,0) - // gx(irys,m+1,1) = c0p(irys)*gx(irys,m,1) - // + m*b01(irys)*gx(irys,m-1,1) - // + b00(irys)*gx(irys,m,0) + + + + s0x = gx[i+dn]; s0y = gy[i+dn]; s0z = gz[i+dn]; @@ -17120,9 +16908,9 @@ void CINTg0_2e_2d(double *g, Rys2eT *bc, CINTEnvVars *envs) } } - // gx(irys,m,n+1) = c00(irys)*gx(irys,m,n) - // + n*b10(irys)*gx(irys,m,n-1) - // + m*b00(irys)*gx(irys,m-1,n) + + + for (m = 1; m <= mmax; ++m) { off = m * dm; j = off + i; @@ -17150,11 +16938,10 @@ void CINTg0_2e_2d(double *g, Rys2eT *bc, CINTEnvVars *envs) } } -/* - * g0[i,k,l,j] = < ik | lj > = ( i j | k l ) - */ -/* 2d is based on l,j */ -void CINTg0_lj2d_4d(double *restrict g, CINTEnvVars *envs) + + + +void CINTg0_lj2d_4d(double * g, CINTEnvVars *envs) { FINT li = envs->li_ceil; FINT lk = envs->lk_ceil; @@ -17163,7 +16950,7 @@ void CINTg0_lj2d_4d(double *restrict g, CINTEnvVars *envs) } FINT nmax = envs->li_ceil + envs->lj_ceil; FINT mmax = envs->lk_ceil + envs->ll_ceil; - //FINT ll = envs->ll_ceil; + FINT lj = envs->lj_ceil; FINT nroots = envs->nrys_roots; FINT i, j, k, l, ptr, n; @@ -17177,7 +16964,7 @@ void CINTg0_lj2d_4d(double *restrict g, CINTEnvVars *envs) double *p1x, *p1y, *p1z, *p2x, *p2y, *p2z; double rx, ry, rz; - // g(i,...,j) = rirj * g(i-1,...,j) + g(i-1,...,j+1) + rx = rirj[0]; ry = rirj[1]; rz = rirj[2]; @@ -17198,7 +16985,7 @@ void CINTg0_lj2d_4d(double *restrict g, CINTEnvVars *envs) } } } } - // g(...,k,l,..) = rkrl * g(...,k-1,l,..) + g(...,k-1,l+1,..) + rx = rkrl[0]; ry = rkrl[1]; rz = rkrl[2]; @@ -17219,8 +17006,9 @@ void CINTg0_lj2d_4d(double *restrict g, CINTEnvVars *envs) } } } } } -/* 2d is based on k,j */ -void CINTg0_kj2d_4d(double *restrict g, CINTEnvVars *envs) + + +void CINTg0_kj2d_4d(double *g, CINTEnvVars *envs) { FINT li = envs->li_ceil; FINT ll = envs->ll_ceil; @@ -17229,7 +17017,7 @@ void CINTg0_kj2d_4d(double *restrict g, CINTEnvVars *envs) } FINT nmax = envs->li_ceil + envs->lj_ceil; FINT mmax = envs->lk_ceil + envs->ll_ceil; - //FINT lk = envs->lk_ceil; + FINT lj = envs->lj_ceil; FINT nroots = envs->nrys_roots; FINT i, j, k, l, ptr, n; @@ -17243,7 +17031,7 @@ void CINTg0_kj2d_4d(double *restrict g, CINTEnvVars *envs) double *p1x, *p1y, *p1z, *p2x, *p2y, *p2z; double rx, ry, rz; - // g(i,...,j) = rirj * g(i-1,...,j) + g(i-1,...,j+1) + rx = rirj[0]; ry = rirj[1]; rz = rirj[2]; @@ -17264,7 +17052,7 @@ void CINTg0_kj2d_4d(double *restrict g, CINTEnvVars *envs) } } } } - // g(...,k,l,..) = rkrl * g(...,k,l-1,..) + g(...,k+1,l-1,..) + rx = rkrl[0]; ry = rkrl[1]; rz = rkrl[2]; @@ -17285,8 +17073,9 @@ void CINTg0_kj2d_4d(double *restrict g, CINTEnvVars *envs) } } } } } -/* 2d is based on i,l */ -void CINTg0_il2d_4d(double *restrict g, CINTEnvVars *envs) + + +void CINTg0_il2d_4d(double *g, CINTEnvVars *envs) { FINT lk = envs->lk_ceil; FINT lj = envs->lj_ceil; @@ -17295,7 +17084,7 @@ void CINTg0_il2d_4d(double *restrict g, CINTEnvVars *envs) } FINT nmax = envs->li_ceil + envs->lj_ceil; FINT mmax = envs->lk_ceil + envs->ll_ceil; - //FINT li = envs->li_ceil; + FINT ll = envs->ll_ceil; FINT nroots = envs->nrys_roots; FINT i, j, k, l, ptr, n; @@ -17309,7 +17098,7 @@ void CINTg0_il2d_4d(double *restrict g, CINTEnvVars *envs) double *p1x, *p1y, *p1z, *p2x, *p2y, *p2z; double rx, ry, rz; - // g(...,k,l,..) = rkrl * g(...,k-1,l,..) + g(...,k-1,l+1,..) + rx = rkrl[0]; ry = rkrl[1]; rz = rkrl[2]; @@ -17330,7 +17119,7 @@ void CINTg0_il2d_4d(double *restrict g, CINTEnvVars *envs) } } } } - // g(i,...,j) = rirj * g(i,...,j-1) + g(i+1,...,j-1) + rx = rirj[0]; ry = rirj[1]; rz = rirj[2]; @@ -17351,8 +17140,9 @@ void CINTg0_il2d_4d(double *restrict g, CINTEnvVars *envs) } } } } } -/* 2d is based on i,k */ -void CINTg0_ik2d_4d(double *restrict g, CINTEnvVars *envs) + + +void CINTg0_ik2d_4d(double *g, CINTEnvVars *envs) { FINT lj = envs->lj_ceil; FINT ll = envs->ll_ceil; @@ -17361,7 +17151,7 @@ void CINTg0_ik2d_4d(double *restrict g, CINTEnvVars *envs) } FINT nmax = envs->li_ceil + envs->lj_ceil; FINT mmax = envs->lk_ceil + envs->ll_ceil; - //FINT li = envs->li_ceil; + FINT lk = envs->lk_ceil; FINT nroots = envs->nrys_roots; FINT i, j, k, l, ptr, n; @@ -17375,7 +17165,7 @@ void CINTg0_ik2d_4d(double *restrict g, CINTEnvVars *envs) double *p1x, *p1y, *p1z, *p2x, *p2y, *p2z; double rx, ry, rz; - // g(...,k,l,..) = rkrl * g(...,k,l-1,..) + g(...,k+1,l-1,..) + rx = rkrl[0]; ry = rkrl[1]; rz = rkrl[2]; @@ -17386,8 +17176,8 @@ void CINTg0_ik2d_4d(double *restrict g, CINTEnvVars *envs) p2y = gy - dl + dk; p2z = gz - dl + dk; for (l = 1; l <= ll; l++) { - // (:,i) is full, so loop:k and loop:n can be merged to - // for(n = l*dl; n < ptr+dl-dk*l; n++) + + for (k = 0; k <= mmax-l; k++) { for (i = 0; i <= nmax; i++) { ptr = l*dl + k*dk + i*di; @@ -17399,7 +17189,7 @@ void CINTg0_ik2d_4d(double *restrict g, CINTEnvVars *envs) } } } - // g(i,...,j) = rirj * g(i,...,j-1) + g(i+1,...,j-1) + rx = rirj[0]; ry = rirj[1]; rz = rirj[2]; @@ -17421,14 +17211,16 @@ void CINTg0_ik2d_4d(double *restrict g, CINTEnvVars *envs) } } } } -static inline void _g0_2d4d_0000(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) + +static inline void _g0_2d4d_0000(double *g, Rys2eT *bc, CINTEnvVars *envs) { g[0] = 1; g[1] = 1; - //g[2] = w[0]; + } -static inline void _g0_2d4d_0001(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) + +static inline void _g0_2d4d_0001(double *g, Rys2eT *bc, CINTEnvVars *envs) { double *cpx = bc->c0px; double *cpy = bc->c0py; @@ -17437,11 +17229,12 @@ static inline void _g0_2d4d_0001(double *restrict g, Rys2eT *bc, CINTEnvVars *en g[1] = cpx[0]; g[2] = 1; g[3] = cpy[0]; - //g[4] = w[0]; + g[5] = cpz[0] * g[4]; } -static inline void _g0_2d4d_0002(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) + +static inline void _g0_2d4d_0002(double *g, Rys2eT *bc, CINTEnvVars *envs) { double *cpx = bc->c0px; double *cpy = bc->c0py; @@ -17459,15 +17252,16 @@ static inline void _g0_2d4d_0002(double *restrict g, Rys2eT *bc, CINTEnvVars *en g[9] = cpy[1]; g[10] = cpy[0] * cpy[0] + b01[0]; g[11] = cpy[1] * cpy[1] + b01[1]; - //g[12] = w[0]; - //g[13] = w[1]; + + g[14] = cpz[0] * g[12]; g[15] = cpz[1] * g[13]; g[16] = cpz[0] * g[14] + b01[0] * g[12]; g[17] = cpz[1] * g[15] + b01[1] * g[13]; } -static inline void _g0_2d4d_0003(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) + +static inline void _g0_2d4d_0003(double *g, Rys2eT *bc, CINTEnvVars *envs) { double *cpx = bc->c0px; double *cpy = bc->c0py; @@ -17489,8 +17283,8 @@ static inline void _g0_2d4d_0003(double *restrict g, Rys2eT *bc, CINTEnvVars *en g[13] = cpy[1] * cpy[1] + b01[1]; g[14] = cpy[0] * (g[12] + 2 * b01[0]); g[15] = cpy[1] * (g[13] + 2 * b01[1]); - //g[16] = w[0]; - //g[17] = w[1]; + + g[18] = cpz[0] * g[16]; g[19] = cpz[1] * g[17]; g[20] = cpz[0] * g[18] + b01[0] * g[16]; @@ -17499,7 +17293,8 @@ static inline void _g0_2d4d_0003(double *restrict g, Rys2eT *bc, CINTEnvVars *en g[23] = cpz[1] * g[21] + 2 * b01[1] * g[19]; } -static inline void _g0_2d4d_0010(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) + +static inline void _g0_2d4d_0010(double *g, Rys2eT *bc, CINTEnvVars *envs) { double *cpx = bc->c0px; double *cpy = bc->c0py; @@ -17508,11 +17303,12 @@ static inline void _g0_2d4d_0010(double *restrict g, Rys2eT *bc, CINTEnvVars *en g[1] = cpx[0]; g[2] = 1; g[3] = cpy[0]; - //g[4] = w[0]; + g[5] = cpz[0] * g[4]; } -static inline void _g0_2d4d_0011(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) + +static inline void _g0_2d4d_0011(double *g, Rys2eT *bc, CINTEnvVars *envs) { double *cpx = bc->c0px; double *cpy = bc->c0py; @@ -17537,8 +17333,8 @@ static inline void _g0_2d4d_0011(double *restrict g, Rys2eT *bc, CINTEnvVars *en g[19] = cpy[1] * (ykyl + cpy[1]) + b01[1]; g[14] = ykyl + cpy[0]; g[15] = ykyl + cpy[1]; - //g[24] = w[0]; - //g[25] = w[1]; + + g[28] = cpz[0] * g[24]; g[29] = cpz[1] * g[25]; g[30] = g[28] * (zkzl + cpz[0]) + b01[0] * g[24]; @@ -17547,7 +17343,7 @@ static inline void _g0_2d4d_0011(double *restrict g, Rys2eT *bc, CINTEnvVars *en g[27] = g[25] * (zkzl + cpz[1]); } -static inline void _g0_2d4d_0012(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +static inline void _g0_2d4d_0012(double *g, Rys2eT *bc, CINTEnvVars *envs) { double *cpx = bc->c0px; double *cpy = bc->c0py; @@ -17580,8 +17376,8 @@ static inline void _g0_2d4d_0012(double *restrict g, Rys2eT *bc, CINTEnvVars *en g[23] = cpy[1] * (ykyl + cpy[1]) + b01[1]; g[18] = ykyl + cpy[0]; g[19] = ykyl + cpy[1]; - //g[32] = w[0]; - //g[33] = w[1]; + + g[36] = cpz[0] * g[32]; g[37] = cpz[1] * g[33]; g[40] = cpz[0] * g[36] + b01[0] * g[32]; @@ -17594,7 +17390,7 @@ static inline void _g0_2d4d_0012(double *restrict g, Rys2eT *bc, CINTEnvVars *en g[35] = g[33] * (zkzl + cpz[1]); } -static inline void _g0_2d4d_0020(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +static inline void _g0_2d4d_0020(double *g, Rys2eT *bc, CINTEnvVars *envs) { double *cpx = bc->c0px; double *cpy = bc->c0py; @@ -17612,15 +17408,15 @@ static inline void _g0_2d4d_0020(double *restrict g, Rys2eT *bc, CINTEnvVars *en g[9] = cpy[1]; g[10] = cpy[0] * cpy[0] + b01[0]; g[11] = cpy[1] * cpy[1] + b01[1]; - //g[12] = w[0]; - //g[13] = w[1]; + + g[14] = cpz[0] * g[12]; g[15] = cpz[1] * g[13]; g[16] = cpz[0] * g[14] + b01[0] * g[12]; g[17] = cpz[1] * g[15] + b01[1] * g[13]; } -static inline void _g0_2d4d_0021(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +static inline void _g0_2d4d_0021(double *g, Rys2eT *bc, CINTEnvVars *envs) { double *cpx = bc->c0px; double *cpy = bc->c0py; @@ -17653,8 +17449,8 @@ static inline void _g0_2d4d_0021(double *restrict g, Rys2eT *bc, CINTEnvVars *en g[27] = cpy[1] * (ykyl + cpy[1]) + b01[1]; g[28] = g[20] * (ykyl + cpy[0]) + cpy[0] * 2 * b01[0]; g[29] = g[21] * (ykyl + cpy[1]) + cpy[1] * 2 * b01[1]; - //g[32] = w[0]; - //g[33] = w[1]; + + g[34] = cpz[0] * g[32]; g[35] = cpz[1] * g[33]; g[36] = cpz[0] * g[34] + b01[0] * g[32]; @@ -17667,7 +17463,7 @@ static inline void _g0_2d4d_0021(double *restrict g, Rys2eT *bc, CINTEnvVars *en g[45] = g[37] * (zkzl + cpz[1]) + 2 * b01[1] * g[35]; } -static inline void _g0_2d4d_0030(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +static inline void _g0_2d4d_0030(double *g, Rys2eT *bc, CINTEnvVars *envs) { double *cpx = bc->c0px; double *cpy = bc->c0py; @@ -17689,8 +17485,8 @@ static inline void _g0_2d4d_0030(double *restrict g, Rys2eT *bc, CINTEnvVars *en g[13] = cpy[1] * cpy[1] + b01[1]; g[14] = cpy[0] * (g[12] + 2 * b01[0]); g[15] = cpy[1] * (g[13] + 2 * b01[1]); - //g[16] = w[0]; - //g[17] = w[1]; + + g[18] = cpz[0] * g[16]; g[19] = cpz[1] * g[17]; g[20] = cpz[0] * g[18] + b01[0] * g[16]; @@ -17699,7 +17495,7 @@ static inline void _g0_2d4d_0030(double *restrict g, Rys2eT *bc, CINTEnvVars *en g[23] = cpz[1] * g[21] + 2 * b01[1] * g[19]; } -static inline void _g0_2d4d_0100(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +static inline void _g0_2d4d_0100(double *g, Rys2eT *bc, CINTEnvVars *envs) { double *c0x = bc->c00x; double *c0y = bc->c00y; @@ -17708,11 +17504,11 @@ static inline void _g0_2d4d_0100(double *restrict g, Rys2eT *bc, CINTEnvVars *en g[1] = c0x[0]; g[2] = 1; g[3] = c0y[0]; - //g[4] = w[0]; + g[5] = c0z[0] * g[4]; } -static inline void _g0_2d4d_0101(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +static inline void _g0_2d4d_0101(double *g, Rys2eT *bc, CINTEnvVars *envs) { double *c0x = bc->c00x; double *c0y = bc->c00y; @@ -17737,8 +17533,8 @@ static inline void _g0_2d4d_0101(double *restrict g, Rys2eT *bc, CINTEnvVars *en g[13] = c0y[1]; g[14] = cpy[0] * c0y[0] + b00[0]; g[15] = cpy[1] * c0y[1] + b00[1]; - //g[16] = w[0]; - //g[17] = w[1]; + + g[18] = cpz[0] * g[16]; g[19] = cpz[1] * g[17]; g[20] = c0z[0] * g[16]; @@ -17747,7 +17543,7 @@ static inline void _g0_2d4d_0101(double *restrict g, Rys2eT *bc, CINTEnvVars *en g[23] = cpz[1] * g[21] + b00[1] * g[17]; } -static inline void _g0_2d4d_0102(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +static inline void _g0_2d4d_0102(double *g, Rys2eT *bc, CINTEnvVars *envs) { double *c0x = bc->c00x; double *c0y = bc->c00y; @@ -17781,8 +17577,8 @@ static inline void _g0_2d4d_0102(double *restrict g, Rys2eT *bc, CINTEnvVars *en g[21] = cpy[1] * c0y[1] + b00[1]; g[22] = cpy[0] * (g[20] + b00[0]) + b01[0] * c0y[0]; g[23] = cpy[1] * (g[21] + b00[1]) + b01[1] * c0y[1]; - //g[24] = w[0]; - //g[25] = w[1]; + + g[26] = cpz[0] * g[24]; g[27] = cpz[1] * g[25]; g[30] = c0z[0] * g[24]; @@ -17795,7 +17591,7 @@ static inline void _g0_2d4d_0102(double *restrict g, Rys2eT *bc, CINTEnvVars *en g[35] = cpz[1] * g[33] + b01[1] * g[31] + b00[1] * g[27]; } -static inline void _g0_2d4d_0110(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +static inline void _g0_2d4d_0110(double *g, Rys2eT *bc, CINTEnvVars *envs) { double *c0x = bc->c00x; double *c0y = bc->c00y; @@ -17820,8 +17616,8 @@ static inline void _g0_2d4d_0110(double *restrict g, Rys2eT *bc, CINTEnvVars *en g[13] = c0y[1]; g[14] = cpy[0] * c0y[0] + b00[0]; g[15] = cpy[1] * c0y[1] + b00[1]; - //g[16] = w[0]; - //g[17] = w[1]; + + g[18] = cpz[0] * g[16]; g[19] = cpz[1] * g[17]; g[20] = c0z[0] * g[16]; @@ -17830,7 +17626,7 @@ static inline void _g0_2d4d_0110(double *restrict g, Rys2eT *bc, CINTEnvVars *en g[23] = cpz[1] * g[21] + b00[1] * g[17]; } -static inline void _g0_2d4d_0111(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +static inline void _g0_2d4d_0111(double *g, Rys2eT *bc, CINTEnvVars *envs) { double *c0x = bc->c00x; double *c0y = bc->c00y; @@ -17875,8 +17671,8 @@ static inline void _g0_2d4d_0111(double *restrict g, Rys2eT *bc, CINTEnvVars *en g[27] = ykyl + cpy[1]; g[38] = c0y[0] * (ykyl + cpy[0]) + b00[0]; g[39] = c0y[1] * (ykyl + cpy[1]) + b00[1]; - //g[48] = w[0]; - //g[49] = w[1]; + + g[60] = c0z[0] * g[48]; g[61] = c0z[1] * g[49]; g[52] = cpz[0] * g[48]; @@ -17893,7 +17689,7 @@ static inline void _g0_2d4d_0111(double *restrict g, Rys2eT *bc, CINTEnvVars *en g[63] = g[61] * (zkzl + cpz[1]) + b00[1] * g[49]; } -static inline void _g0_2d4d_0120(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +static inline void _g0_2d4d_0120(double *g, Rys2eT *bc, CINTEnvVars *envs) { double *c0x = bc->c00x; double *c0y = bc->c00y; @@ -17927,8 +17723,8 @@ static inline void _g0_2d4d_0120(double *restrict g, Rys2eT *bc, CINTEnvVars *en g[21] = cpy[1] * c0y[1] + b00[1]; g[22] = cpy[0] * (g[20] + b00[0]) + b01[0] * c0y[0]; g[23] = cpy[1] * (g[21] + b00[1]) + b01[1] * c0y[1]; - //g[24] = w[0]; - //g[25] = w[1]; + + g[26] = cpz[0] * g[24]; g[27] = cpz[1] * g[25]; g[30] = c0z[0] * g[24]; @@ -17941,7 +17737,7 @@ static inline void _g0_2d4d_0120(double *restrict g, Rys2eT *bc, CINTEnvVars *en g[35] = cpz[1] * g[33] + b01[1] * g[31] + b00[1] * g[27]; } -static inline void _g0_2d4d_0200(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +static inline void _g0_2d4d_0200(double *g, Rys2eT *bc, CINTEnvVars *envs) { double *c0x = bc->c00x; double *c0y = bc->c00y; @@ -17959,15 +17755,15 @@ static inline void _g0_2d4d_0200(double *restrict g, Rys2eT *bc, CINTEnvVars *en g[9] = c0y[1]; g[10] = c0y[0] * c0y[0] + b10[0]; g[11] = c0y[1] * c0y[1] + b10[1]; - //g[12] = w[0]; - //g[13] = w[1]; + + g[14] = c0z[0] * g[12]; g[15] = c0z[1] * g[13]; g[16] = c0z[0] * g[14] + b10[0] * g[12]; g[17] = c0z[1] * g[15] + b10[1] * g[13]; } -static inline void _g0_2d4d_0201(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +static inline void _g0_2d4d_0201(double *g, Rys2eT *bc, CINTEnvVars *envs) { double *c0x = bc->c00x; double *c0y = bc->c00y; @@ -18001,8 +17797,8 @@ static inline void _g0_2d4d_0201(double *restrict g, Rys2eT *bc, CINTEnvVars *en g[19] = cpy[1] * c0y[1] + b00[1]; g[22] = c0y[0] * (g[18] + b00[0]) + b10[0] * cpy[0]; g[23] = c0y[1] * (g[19] + b00[1]) + b10[1] * cpy[1]; - //g[24] = w[0]; - //g[25] = w[1]; + + g[28] = c0z[0] * g[24]; g[29] = c0z[1] * g[25]; g[32] = c0z[0] * g[28] + b10[0] * g[24]; @@ -18015,7 +17811,7 @@ static inline void _g0_2d4d_0201(double *restrict g, Rys2eT *bc, CINTEnvVars *en g[35] = c0z[1] * g[31] + b10[1] * g[27] + b00[1] * g[29]; } -static inline void _g0_2d4d_0210(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +static inline void _g0_2d4d_0210(double *g, Rys2eT *bc, CINTEnvVars *envs) { double *c0x = bc->c00x; double *c0y = bc->c00y; @@ -18049,8 +17845,8 @@ static inline void _g0_2d4d_0210(double *restrict g, Rys2eT *bc, CINTEnvVars *en g[21] = c0y[1] * c0y[1] + b10[1]; g[22] = c0y[0] * (g[18] + b00[0]) + b10[0] * cpy[0]; g[23] = c0y[1] * (g[19] + b00[1]) + b10[1] * cpy[1]; - //g[24] = w[0]; - //g[25] = w[1]; + + g[26] = cpz[0] * g[24]; g[27] = cpz[1] * g[25]; g[28] = c0z[0] * g[24]; @@ -18063,7 +17859,7 @@ static inline void _g0_2d4d_0210(double *restrict g, Rys2eT *bc, CINTEnvVars *en g[35] = c0z[1] * g[31] + b10[1] * g[27] + b00[1] * g[29]; } -static inline void _g0_2d4d_0300(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +static inline void _g0_2d4d_0300(double *g, Rys2eT *bc, CINTEnvVars *envs) { double *c0x = bc->c00x; double *c0y = bc->c00y; @@ -18085,8 +17881,8 @@ static inline void _g0_2d4d_0300(double *restrict g, Rys2eT *bc, CINTEnvVars *en g[13] = c0y[1] * c0y[1] + b10[1]; g[14] = c0y[0] * (g[12] + 2 * b10[0]); g[15] = c0y[1] * (g[13] + 2 * b10[1]); - //g[16] = w[0]; - //g[17] = w[1]; + + g[18] = c0z[0] * g[16]; g[19] = c0z[1] * g[17]; g[20] = c0z[0] * g[18] + b10[0] * g[16]; @@ -18095,7 +17891,7 @@ static inline void _g0_2d4d_0300(double *restrict g, Rys2eT *bc, CINTEnvVars *en g[23] = c0z[1] * g[21] + 2 * b10[1] * g[19]; } -static inline void _g0_2d4d_1000(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +static inline void _g0_2d4d_1000(double *g, Rys2eT *bc, CINTEnvVars *envs) { double *c0x = bc->c00x; double *c0y = bc->c00y; @@ -18104,11 +17900,11 @@ static inline void _g0_2d4d_1000(double *restrict g, Rys2eT *bc, CINTEnvVars *en g[1] = c0x[0]; g[2] = 1; g[3] = c0y[0]; - //g[4] = w[0]; + g[5] = c0z[0] * g[4]; } -static inline void _g0_2d4d_1001(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +static inline void _g0_2d4d_1001(double *g, Rys2eT *bc, CINTEnvVars *envs) { double *c0x = bc->c00x; double *c0y = bc->c00y; @@ -18133,8 +17929,8 @@ static inline void _g0_2d4d_1001(double *restrict g, Rys2eT *bc, CINTEnvVars *en g[13] = cpy[1]; g[14] = cpy[0] * c0y[0] + b00[0]; g[15] = cpy[1] * c0y[1] + b00[1]; - //g[16] = w[0]; - //g[17] = w[1]; + + g[18] = c0z[0] * g[16]; g[19] = c0z[1] * g[17]; g[20] = cpz[0] * g[16]; @@ -18143,7 +17939,7 @@ static inline void _g0_2d4d_1001(double *restrict g, Rys2eT *bc, CINTEnvVars *en g[23] = cpz[1] * g[19] + b00[1] * g[17]; } -static inline void _g0_2d4d_1002(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +static inline void _g0_2d4d_1002(double *g, Rys2eT *bc, CINTEnvVars *envs) { double *c0x = bc->c00x; double *c0y = bc->c00y; @@ -18177,8 +17973,8 @@ static inline void _g0_2d4d_1002(double *restrict g, Rys2eT *bc, CINTEnvVars *en g[21] = cpy[1] * cpy[1] + b01[1]; g[22] = cpy[0] * (g[18] + b00[0]) + b01[0] * c0y[0]; g[23] = cpy[1] * (g[19] + b00[1]) + b01[1] * c0y[1]; - //g[24] = w[0]; - //g[25] = w[1]; + + g[26] = c0z[0] * g[24]; g[27] = c0z[1] * g[25]; g[28] = cpz[0] * g[24]; @@ -18191,7 +17987,7 @@ static inline void _g0_2d4d_1002(double *restrict g, Rys2eT *bc, CINTEnvVars *en g[35] = cpz[1] * g[31] + b01[1] * g[27] + b00[1] * g[29]; } -static inline void _g0_2d4d_1010(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +static inline void _g0_2d4d_1010(double *g, Rys2eT *bc, CINTEnvVars *envs) { double *c0x = bc->c00x; double *c0y = bc->c00y; @@ -18216,8 +18012,8 @@ static inline void _g0_2d4d_1010(double *restrict g, Rys2eT *bc, CINTEnvVars *en g[13] = cpy[1]; g[14] = cpy[0] * c0y[0] + b00[0]; g[15] = cpy[1] * c0y[1] + b00[1]; - //g[16] = w[0]; - //g[17] = w[1]; + + g[18] = c0z[0] * g[16]; g[19] = c0z[1] * g[17]; g[20] = cpz[0] * g[16]; @@ -18226,7 +18022,7 @@ static inline void _g0_2d4d_1010(double *restrict g, Rys2eT *bc, CINTEnvVars *en g[23] = cpz[1] * g[19] + b00[1] * g[17]; } -static inline void _g0_2d4d_1011(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +static inline void _g0_2d4d_1011(double *g, Rys2eT *bc, CINTEnvVars *envs) { double *c0x = bc->c00x; double *c0y = bc->c00y; @@ -18271,8 +18067,8 @@ static inline void _g0_2d4d_1011(double *restrict g, Rys2eT *bc, CINTEnvVars *en g[29] = ykyl + cpy[1]; g[30] = c0y[0] * (ykyl + cpy[0]) + b00[0]; g[31] = c0y[1] * (ykyl + cpy[1]) + b00[1]; - //g[48] = w[0]; - //g[49] = w[1]; + + g[50] = c0z[0] * g[48]; g[51] = c0z[1] * g[49]; g[56] = cpz[0] * g[48]; @@ -18289,7 +18085,7 @@ static inline void _g0_2d4d_1011(double *restrict g, Rys2eT *bc, CINTEnvVars *en g[55] = g[51] * (zkzl + cpz[1]) + b00[1] * g[49]; } -static inline void _g0_2d4d_1020(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +static inline void _g0_2d4d_1020(double *g, Rys2eT *bc, CINTEnvVars *envs) { double *c0x = bc->c00x; double *c0y = bc->c00y; @@ -18323,8 +18119,8 @@ static inline void _g0_2d4d_1020(double *restrict g, Rys2eT *bc, CINTEnvVars *en g[21] = cpy[1] * cpy[1] + b01[1]; g[22] = cpy[0] * (g[18] + b00[0]) + b01[0] * c0y[0]; g[23] = cpy[1] * (g[19] + b00[1]) + b01[1] * c0y[1]; - //g[24] = w[0]; - //g[25] = w[1]; + + g[26] = c0z[0] * g[24]; g[27] = c0z[1] * g[25]; g[28] = cpz[0] * g[24]; @@ -18337,7 +18133,7 @@ static inline void _g0_2d4d_1020(double *restrict g, Rys2eT *bc, CINTEnvVars *en g[35] = cpz[1] * g[31] + b01[1] * g[27] + b00[1] * g[29]; } -static inline void _g0_2d4d_1100(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +static inline void _g0_2d4d_1100(double *g, Rys2eT *bc, CINTEnvVars *envs) { double *c0x = bc->c00x; double *c0y = bc->c00y; @@ -18362,8 +18158,8 @@ static inline void _g0_2d4d_1100(double *restrict g, Rys2eT *bc, CINTEnvVars *en g[19] = c0y[1] * (yiyj + c0y[1]) + b10[1]; g[14] = yiyj + c0y[0]; g[15] = yiyj + c0y[1]; - //g[24] = w[0]; - //g[25] = w[1]; + + g[28] = c0z[0] * g[24]; g[29] = c0z[1] * g[25]; g[30] = g[28] * (zizj + c0z[0]) + b10[0] * g[24]; @@ -18372,7 +18168,7 @@ static inline void _g0_2d4d_1100(double *restrict g, Rys2eT *bc, CINTEnvVars *en g[27] = g[25] * (zizj + c0z[1]); } -static inline void _g0_2d4d_1101(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +static inline void _g0_2d4d_1101(double *g, Rys2eT *bc, CINTEnvVars *envs) { double *c0x = bc->c00x; double *c0y = bc->c00y; @@ -18417,8 +18213,8 @@ static inline void _g0_2d4d_1101(double *restrict g, Rys2eT *bc, CINTEnvVars *en g[39] = g[37] * (yiyj + c0y[1]) + c0y[1] * b00[1] + b10[1] * cpy[1]; g[30] = cpy[0] * (yiyj + c0y[0]) + b00[0]; g[31] = cpy[1] * (yiyj + c0y[1]) + b00[1]; - //g[48] = w[0]; - //g[49] = w[1]; + + g[56] = c0z[0] * g[48]; g[57] = c0z[1] * g[49]; g[52] = cpz[0] * g[48]; @@ -18435,7 +18231,7 @@ static inline void _g0_2d4d_1101(double *restrict g, Rys2eT *bc, CINTEnvVars *en g[55] = zizj * g[53] + cpz[1] * g[57] + b00[1] * g[49]; } -static inline void _g0_2d4d_1110(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +static inline void _g0_2d4d_1110(double *g, Rys2eT *bc, CINTEnvVars *envs) { double *c0x = bc->c00x; double *c0y = bc->c00y; @@ -18480,8 +18276,8 @@ static inline void _g0_2d4d_1110(double *restrict g, Rys2eT *bc, CINTEnvVars *en g[39] = g[37] * (yiyj + c0y[1]) + c0y[1] * b00[1] + b10[1] * cpy[1]; g[30] = cpy[0] * (yiyj + c0y[0]) + b00[0]; g[31] = cpy[1] * (yiyj + c0y[1]) + b00[1]; - //g[48] = w[0]; - //g[49] = w[1]; + + g[56] = c0z[0] * g[48]; g[57] = c0z[1] * g[49]; g[52] = cpz[0] * g[48]; @@ -18498,7 +18294,7 @@ static inline void _g0_2d4d_1110(double *restrict g, Rys2eT *bc, CINTEnvVars *en g[55] = zizj * g[53] + cpz[1] * g[57] + b00[1] * g[49]; } -static inline void _g0_2d4d_1200(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +static inline void _g0_2d4d_1200(double *g, Rys2eT *bc, CINTEnvVars *envs) { double *c0x = bc->c00x; double *c0y = bc->c00y; @@ -18531,8 +18327,8 @@ static inline void _g0_2d4d_1200(double *restrict g, Rys2eT *bc, CINTEnvVars *en g[23] = c0y[1] * (yiyj + c0y[1]) + b10[1]; g[18] = yiyj + c0y[0]; g[19] = yiyj + c0y[1]; - //g[32] = w[0]; - //g[33] = w[1]; + + g[36] = c0z[0] * g[32]; g[37] = c0z[1] * g[33]; g[40] = c0z[0] * g[36] + b10[0] * g[32]; @@ -18545,7 +18341,7 @@ static inline void _g0_2d4d_1200(double *restrict g, Rys2eT *bc, CINTEnvVars *en g[35] = g[33] * (zizj + c0z[1]); } -static inline void _g0_2d4d_2000(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +static inline void _g0_2d4d_2000(double *g, Rys2eT *bc, CINTEnvVars *envs) { double *c0x = bc->c00x; double *c0y = bc->c00y; @@ -18563,15 +18359,15 @@ static inline void _g0_2d4d_2000(double *restrict g, Rys2eT *bc, CINTEnvVars *en g[9] = c0y[1]; g[10] = c0y[0] * c0y[0] + b10[0]; g[11] = c0y[1] * c0y[1] + b10[1]; - //g[12] = w[0]; - //g[13] = w[1]; + + g[14] = c0z[0] * g[12]; g[15] = c0z[1] * g[13]; g[16] = c0z[0] * g[14] + b10[0] * g[12]; g[17] = c0z[1] * g[15] + b10[1] * g[13]; } -static inline void _g0_2d4d_2001(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +static inline void _g0_2d4d_2001(double *g, Rys2eT *bc, CINTEnvVars *envs) { double *c0x = bc->c00x; double *c0y = bc->c00y; @@ -18605,8 +18401,8 @@ static inline void _g0_2d4d_2001(double *restrict g, Rys2eT *bc, CINTEnvVars *en g[21] = cpy[1] * c0y[1] + b00[1]; g[22] = c0y[0] * (g[20] + b00[0]) + b10[0] * cpy[0]; g[23] = c0y[1] * (g[21] + b00[1]) + b10[1] * cpy[1]; - //g[24] = w[0]; - //g[25] = w[1]; + + g[26] = c0z[0] * g[24]; g[27] = c0z[1] * g[25]; g[28] = c0z[0] * g[26] + b10[0] * g[24]; @@ -18619,7 +18415,7 @@ static inline void _g0_2d4d_2001(double *restrict g, Rys2eT *bc, CINTEnvVars *en g[35] = c0z[1] * g[33] + b10[1] * g[31] + b00[1] * g[27]; } -static inline void _g0_2d4d_2010(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +static inline void _g0_2d4d_2010(double *g, Rys2eT *bc, CINTEnvVars *envs) { double *c0x = bc->c00x; double *c0y = bc->c00y; @@ -18653,8 +18449,8 @@ static inline void _g0_2d4d_2010(double *restrict g, Rys2eT *bc, CINTEnvVars *en g[21] = cpy[1] * c0y[1] + b00[1]; g[22] = c0y[0] * (g[20] + b00[0]) + b10[0] * cpy[0]; g[23] = c0y[1] * (g[21] + b00[1]) + b10[1] * cpy[1]; - //g[24] = w[0]; - //g[25] = w[1]; + + g[26] = c0z[0] * g[24]; g[27] = c0z[1] * g[25]; g[28] = c0z[0] * g[26] + b10[0] * g[24]; @@ -18667,7 +18463,7 @@ static inline void _g0_2d4d_2010(double *restrict g, Rys2eT *bc, CINTEnvVars *en g[35] = c0z[1] * g[33] + b10[1] * g[31] + b00[1] * g[27]; } -static inline void _g0_2d4d_2100(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +static inline void _g0_2d4d_2100(double *g, Rys2eT *bc, CINTEnvVars *envs) { double *c0x = bc->c00x; double *c0y = bc->c00y; @@ -18700,8 +18496,8 @@ static inline void _g0_2d4d_2100(double *restrict g, Rys2eT *bc, CINTEnvVars *en g[27] = c0y[1] * (yiyj + c0y[1]) + b10[1]; g[24] = yiyj + c0y[0]; g[25] = yiyj + c0y[1]; - //g[32] = w[0]; - //g[33] = w[1]; + + g[34] = c0z[0] * g[32]; g[35] = c0z[1] * g[33]; g[36] = c0z[0] * g[34] + b10[0] * g[32]; @@ -18714,7 +18510,7 @@ static inline void _g0_2d4d_2100(double *restrict g, Rys2eT *bc, CINTEnvVars *en g[41] = g[33] * (zizj + c0z[1]); } -static inline void _g0_2d4d_3000(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +static inline void _g0_2d4d_3000(double *g, Rys2eT *bc, CINTEnvVars *envs) { double *c0x = bc->c00x; double *c0y = bc->c00y; @@ -18736,8 +18532,8 @@ static inline void _g0_2d4d_3000(double *restrict g, Rys2eT *bc, CINTEnvVars *en g[13] = c0y[1] * c0y[1] + b10[1]; g[14] = c0y[0] * (g[12] + 2 * b10[0]); g[15] = c0y[1] * (g[13] + 2 * b10[1]); - //g[16] = w[0]; - //g[17] = w[1]; + + g[18] = c0z[0] * g[16]; g[19] = c0z[1] * g[17]; g[20] = c0z[0] * g[18] + b10[0] * g[16]; @@ -18746,7 +18542,7 @@ static inline void _g0_2d4d_3000(double *restrict g, Rys2eT *bc, CINTEnvVars *en g[23] = c0z[1] * g[21] + 2 * b10[1] * g[19]; } -void CINTg0_2e_2d4d_unrolled(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +void CINTg0_2e_2d4d_unrolled(double *g, Rys2eT *bc, CINTEnvVars *envs) { int type_ijkl = ((envs->li_ceil << 6) | (envs->lj_ceil << 4) | (envs->lk_ceil << 2) | (envs->ll_ceil)); @@ -18787,22 +18583,22 @@ void CINTg0_2e_2d4d_unrolled(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) case 0b10010000: _g0_2d4d_2100(g, bc, envs); return; case 0b11000000: _g0_2d4d_3000(g, bc, envs); return; } - fprintf(stderr, "Dimension error for CINTg0_2e_lj2d4d: iklj = %d %d %d %d", - (int)envs->li_ceil, (int)envs->lk_ceil, - (int)envs->ll_ceil, (int)envs->lj_ceil); + //fprintf(stderr, "Dimension error for CINTg0_2e_lj2d4d: iklj = %d %d %d %d", + // (int)envs->li_ceil, (int)envs->lk_ceil, + // (int)envs->ll_ceil, (int)envs->lj_ceil); } -static inline void _srg0_2d4d_0000(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +static inline void _srg0_2d4d_0000(double *g, Rys2eT *bc, CINTEnvVars *envs) { g[0] = 1; g[1] = 1; g[2] = 1; g[3] = 1; - //g[4] = w[0]; - //g[5] = w[0]; + + } -static inline void _srg0_2d4d_0001(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +static inline void _srg0_2d4d_0001(double *g, Rys2eT *bc, CINTEnvVars *envs) { double *cpx = bc->c0px; double *cpy = bc->c0py; @@ -18815,13 +18611,13 @@ static inline void _srg0_2d4d_0001(double *restrict g, Rys2eT *bc, CINTEnvVars * g[5] = 1; g[6] = cpy[0]; g[7] = cpy[1]; - //g[8] = w[0]; - //g[9] = w[0]; + + g[10] = cpz[0] * g[8]; g[11] = cpz[1] * g[9]; } -static inline void _srg0_2d4d_0002(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +static inline void _srg0_2d4d_0002(double *g, Rys2eT *bc, CINTEnvVars *envs) { double *cpx = bc->c0px; double *cpy = bc->c0py; @@ -18851,10 +18647,10 @@ static inline void _srg0_2d4d_0002(double *restrict g, Rys2eT *bc, CINTEnvVars * g[21] = cpy[1] * cpy[1] + b01[1]; g[22] = cpy[2] * cpy[2] + b01[2]; g[23] = cpy[3] * cpy[3] + b01[3]; - //g[24] = w[0]; - //g[25] = w[0]; - //g[26] = w[1]; - //g[27] = w[1]; + + + + g[28] = cpz[0] * g[24]; g[29] = cpz[1] * g[25]; g[30] = cpz[2] * g[26]; @@ -18865,7 +18661,7 @@ static inline void _srg0_2d4d_0002(double *restrict g, Rys2eT *bc, CINTEnvVars * g[35] = cpz[3] * g[31] + b01[3] * g[27]; } -static inline void _srg0_2d4d_0003(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +static inline void _srg0_2d4d_0003(double *g, Rys2eT *bc, CINTEnvVars *envs) { double *cpx = bc->c0px; double *cpy = bc->c0py; @@ -18903,10 +18699,10 @@ static inline void _srg0_2d4d_0003(double *restrict g, Rys2eT *bc, CINTEnvVars * g[29] = cpy[1] * (g[25] + 2 * b01[1]); g[30] = cpy[2] * (g[26] + 2 * b01[2]); g[31] = cpy[3] * (g[27] + 2 * b01[3]); - //g[32] = w[0]; - //g[33] = w[0]; - //g[34] = w[1]; - //g[35] = w[1]; + + + + g[36] = cpz[0] * g[32]; g[37] = cpz[1] * g[33]; g[38] = cpz[2] * g[34]; @@ -18921,7 +18717,7 @@ static inline void _srg0_2d4d_0003(double *restrict g, Rys2eT *bc, CINTEnvVars * g[47] = cpz[3] * g[43] + 2 * b01[3] * g[39]; } -static inline void _srg0_2d4d_0010(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +static inline void _srg0_2d4d_0010(double *g, Rys2eT *bc, CINTEnvVars *envs) { double *cpx = bc->c0px; double *cpy = bc->c0py; @@ -18934,13 +18730,13 @@ static inline void _srg0_2d4d_0010(double *restrict g, Rys2eT *bc, CINTEnvVars * g[5] = 1; g[6] = cpy[0]; g[7] = cpy[1]; - //g[8] = w[0]; - //g[9] = w[0]; + + g[10] = cpz[0] * g[8]; g[11] = cpz[1] * g[9]; } -static inline void _srg0_2d4d_0011(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +static inline void _srg0_2d4d_0011(double *g, Rys2eT *bc, CINTEnvVars *envs) { double *cpx = bc->c0px; double *cpy = bc->c0py; @@ -18981,10 +18777,10 @@ static inline void _srg0_2d4d_0011(double *restrict g, Rys2eT *bc, CINTEnvVars * g[29] = ykyl + cpy[1]; g[30] = ykyl + cpy[2]; g[31] = ykyl + cpy[3]; - //g[48] = w[0]; - //g[49] = w[0]; - //g[50] = w[1]; - //g[51] = w[1]; + + + + g[56] = cpz[0] * g[48]; g[57] = cpz[1] * g[49]; g[58] = cpz[2] * g[50]; @@ -18999,7 +18795,7 @@ static inline void _srg0_2d4d_0011(double *restrict g, Rys2eT *bc, CINTEnvVars * g[55] = g[51] * (zkzl + cpz[3]); } -static inline void _srg0_2d4d_0012(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +static inline void _srg0_2d4d_0012(double *g, Rys2eT *bc, CINTEnvVars *envs) { double *cpx = bc->c0px; double *cpy = bc->c0py; @@ -19056,10 +18852,10 @@ static inline void _srg0_2d4d_0012(double *restrict g, Rys2eT *bc, CINTEnvVars * g[37] = ykyl + cpy[1]; g[38] = ykyl + cpy[2]; g[39] = ykyl + cpy[3]; - //g[64] = w[0]; - //g[65] = w[0]; - //g[66] = w[1]; - //g[67] = w[1]; + + + + g[72] = cpz[0] * g[64]; g[73] = cpz[1] * g[65]; g[74] = cpz[2] * g[66]; @@ -19082,7 +18878,7 @@ static inline void _srg0_2d4d_0012(double *restrict g, Rys2eT *bc, CINTEnvVars * g[71] = g[67] * (zkzl + cpz[3]); } -static inline void _srg0_2d4d_0020(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +static inline void _srg0_2d4d_0020(double *g, Rys2eT *bc, CINTEnvVars *envs) { double *cpx = bc->c0px; double *cpy = bc->c0py; @@ -19112,10 +18908,10 @@ static inline void _srg0_2d4d_0020(double *restrict g, Rys2eT *bc, CINTEnvVars * g[21] = cpy[1] * cpy[1] + b01[1]; g[22] = cpy[2] * cpy[2] + b01[2]; g[23] = cpy[3] * cpy[3] + b01[3]; - //g[24] = w[0]; - //g[25] = w[0]; - //g[26] = w[1]; - //g[27] = w[1]; + + + + g[28] = cpz[0] * g[24]; g[29] = cpz[1] * g[25]; g[30] = cpz[2] * g[26]; @@ -19126,7 +18922,7 @@ static inline void _srg0_2d4d_0020(double *restrict g, Rys2eT *bc, CINTEnvVars * g[35] = cpz[3] * g[31] + b01[3] * g[27]; } -static inline void _srg0_2d4d_0021(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +static inline void _srg0_2d4d_0021(double *g, Rys2eT *bc, CINTEnvVars *envs) { double *cpx = bc->c0px; double *cpy = bc->c0py; @@ -19183,10 +18979,10 @@ static inline void _srg0_2d4d_0021(double *restrict g, Rys2eT *bc, CINTEnvVars * g[57] = g[41] * (ykyl + cpy[1]) + cpy[1] * 2 * b01[1]; g[58] = g[42] * (ykyl + cpy[2]) + cpy[2] * 2 * b01[2]; g[59] = g[43] * (ykyl + cpy[3]) + cpy[3] * 2 * b01[3]; - //g[64] = w[0]; - //g[65] = w[0]; - //g[66] = w[1]; - //g[67] = w[1]; + + + + g[68] = cpz[0] * g[64]; g[69] = cpz[1] * g[65]; g[70] = cpz[2] * g[66]; @@ -19209,7 +19005,7 @@ static inline void _srg0_2d4d_0021(double *restrict g, Rys2eT *bc, CINTEnvVars * g[91] = g[75] * (zkzl + cpz[3]) + 2 * b01[3] * g[71]; } -static inline void _srg0_2d4d_0030(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +static inline void _srg0_2d4d_0030(double *g, Rys2eT *bc, CINTEnvVars *envs) { double *cpx = bc->c0px; double *cpy = bc->c0py; @@ -19247,10 +19043,10 @@ static inline void _srg0_2d4d_0030(double *restrict g, Rys2eT *bc, CINTEnvVars * g[29] = cpy[1] * (g[25] + 2 * b01[1]); g[30] = cpy[2] * (g[26] + 2 * b01[2]); g[31] = cpy[3] * (g[27] + 2 * b01[3]); - //g[32] = w[0]; - //g[33] = w[0]; - //g[34] = w[1]; - //g[35] = w[1]; + + + + g[36] = cpz[0] * g[32]; g[37] = cpz[1] * g[33]; g[38] = cpz[2] * g[34]; @@ -19265,7 +19061,7 @@ static inline void _srg0_2d4d_0030(double *restrict g, Rys2eT *bc, CINTEnvVars * g[47] = cpz[3] * g[43] + 2 * b01[3] * g[39]; } -static inline void _srg0_2d4d_0100(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +static inline void _srg0_2d4d_0100(double *g, Rys2eT *bc, CINTEnvVars *envs) { double *c0x = bc->c00x; double *c0y = bc->c00y; @@ -19278,13 +19074,13 @@ static inline void _srg0_2d4d_0100(double *restrict g, Rys2eT *bc, CINTEnvVars * g[5] = 1; g[6] = c0y[0]; g[7] = c0y[1]; - //g[8] = w[0]; - //g[9] = w[0]; + + g[10] = c0z[0] * g[8]; g[11] = c0z[1] * g[9]; } -static inline void _srg0_2d4d_0101(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +static inline void _srg0_2d4d_0101(double *g, Rys2eT *bc, CINTEnvVars *envs) { double *c0x = bc->c00x; double *c0y = bc->c00y; @@ -19325,10 +19121,10 @@ static inline void _srg0_2d4d_0101(double *restrict g, Rys2eT *bc, CINTEnvVars * g[29] = cpy[1] * c0y[1] + b00[1]; g[30] = cpy[2] * c0y[2] + b00[2]; g[31] = cpy[3] * c0y[3] + b00[3]; - //g[32] = w[0]; - //g[33] = w[0]; - //g[34] = w[1]; - //g[35] = w[1]; + + + + g[36] = cpz[0] * g[32]; g[37] = cpz[1] * g[33]; g[38] = cpz[2] * g[34]; @@ -19343,7 +19139,7 @@ static inline void _srg0_2d4d_0101(double *restrict g, Rys2eT *bc, CINTEnvVars * g[47] = cpz[3] * g[43] + b00[3] * g[35]; } -static inline void _srg0_2d4d_0102(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +static inline void _srg0_2d4d_0102(double *g, Rys2eT *bc, CINTEnvVars *envs) { double *c0x = bc->c00x; double *c0y = bc->c00y; @@ -19401,10 +19197,10 @@ static inline void _srg0_2d4d_0102(double *restrict g, Rys2eT *bc, CINTEnvVars * g[45] = cpy[1] * (g[41] + b00[1]) + b01[1] * c0y[1]; g[46] = cpy[2] * (g[42] + b00[2]) + b01[2] * c0y[2]; g[47] = cpy[3] * (g[43] + b00[3]) + b01[3] * c0y[3]; - //g[48] = w[0]; - //g[49] = w[0]; - //g[50] = w[1]; - //g[51] = w[1]; + + + + g[52] = cpz[0] * g[48]; g[53] = cpz[1] * g[49]; g[54] = cpz[2] * g[50]; @@ -19427,7 +19223,7 @@ static inline void _srg0_2d4d_0102(double *restrict g, Rys2eT *bc, CINTEnvVars * g[71] = cpz[3] * g[67] + b01[3] * g[63] + b00[3] * g[55]; } -static inline void _srg0_2d4d_0110(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +static inline void _srg0_2d4d_0110(double *g, Rys2eT *bc, CINTEnvVars *envs) { double *c0x = bc->c00x; double *c0y = bc->c00y; @@ -19468,10 +19264,10 @@ static inline void _srg0_2d4d_0110(double *restrict g, Rys2eT *bc, CINTEnvVars * g[29] = cpy[1] * c0y[1] + b00[1]; g[30] = cpy[2] * c0y[2] + b00[2]; g[31] = cpy[3] * c0y[3] + b00[3]; - //g[32] = w[0]; - //g[33] = w[0]; - //g[34] = w[1]; - //g[35] = w[1]; + + + + g[36] = cpz[0] * g[32]; g[37] = cpz[1] * g[33]; g[38] = cpz[2] * g[34]; @@ -19486,7 +19282,7 @@ static inline void _srg0_2d4d_0110(double *restrict g, Rys2eT *bc, CINTEnvVars * g[47] = cpz[3] * g[43] + b00[3] * g[35]; } -static inline void _srg0_2d4d_0111(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +static inline void _srg0_2d4d_0111(double *g, Rys2eT *bc, CINTEnvVars *envs) { double *c0x = bc->c00x; double *c0y = bc->c00y; @@ -19563,10 +19359,10 @@ static inline void _srg0_2d4d_0111(double *restrict g, Rys2eT *bc, CINTEnvVars * g[77] = c0y[1] * (ykyl + cpy[1]) + b00[1]; g[78] = c0y[2] * (ykyl + cpy[2]) + b00[2]; g[79] = c0y[3] * (ykyl + cpy[3]) + b00[3]; - //g[96] = w[0]; - //g[97] = w[0]; - //g[98] = w[1]; - //g[99] = w[1]; + + + + g[120] = c0z[0] * g[96]; g[121] = c0z[1] * g[97]; g[122] = c0z[2] * g[98]; @@ -19597,7 +19393,7 @@ static inline void _srg0_2d4d_0111(double *restrict g, Rys2eT *bc, CINTEnvVars * g[127] = g[123] * (zkzl + cpz[3]) + b00[3] * g[99]; } -static inline void _srg0_2d4d_0120(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +static inline void _srg0_2d4d_0120(double *g, Rys2eT *bc, CINTEnvVars *envs) { double *c0x = bc->c00x; double *c0y = bc->c00y; @@ -19655,10 +19451,10 @@ static inline void _srg0_2d4d_0120(double *restrict g, Rys2eT *bc, CINTEnvVars * g[45] = cpy[1] * (g[41] + b00[1]) + b01[1] * c0y[1]; g[46] = cpy[2] * (g[42] + b00[2]) + b01[2] * c0y[2]; g[47] = cpy[3] * (g[43] + b00[3]) + b01[3] * c0y[3]; - //g[48] = w[0]; - //g[49] = w[0]; - //g[50] = w[1]; - //g[51] = w[1]; + + + + g[52] = cpz[0] * g[48]; g[53] = cpz[1] * g[49]; g[54] = cpz[2] * g[50]; @@ -19681,7 +19477,7 @@ static inline void _srg0_2d4d_0120(double *restrict g, Rys2eT *bc, CINTEnvVars * g[71] = cpz[3] * g[67] + b01[3] * g[63] + b00[3] * g[55]; } -static inline void _srg0_2d4d_0200(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +static inline void _srg0_2d4d_0200(double *g, Rys2eT *bc, CINTEnvVars *envs) { double *c0x = bc->c00x; double *c0y = bc->c00y; @@ -19711,10 +19507,10 @@ static inline void _srg0_2d4d_0200(double *restrict g, Rys2eT *bc, CINTEnvVars * g[21] = c0y[1] * c0y[1] + b10[1]; g[22] = c0y[2] * c0y[2] + b10[2]; g[23] = c0y[3] * c0y[3] + b10[3]; - //g[24] = w[0]; - //g[25] = w[0]; - //g[26] = w[1]; - //g[27] = w[1]; + + + + g[28] = c0z[0] * g[24]; g[29] = c0z[1] * g[25]; g[30] = c0z[2] * g[26]; @@ -19725,7 +19521,7 @@ static inline void _srg0_2d4d_0200(double *restrict g, Rys2eT *bc, CINTEnvVars * g[35] = c0z[3] * g[31] + b10[3] * g[27]; } -static inline void _srg0_2d4d_0201(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +static inline void _srg0_2d4d_0201(double *g, Rys2eT *bc, CINTEnvVars *envs) { double *c0x = bc->c00x; double *c0y = bc->c00y; @@ -19783,10 +19579,10 @@ static inline void _srg0_2d4d_0201(double *restrict g, Rys2eT *bc, CINTEnvVars * g[45] = c0y[1] * (g[37] + b00[1]) + b10[1] * cpy[1]; g[46] = c0y[2] * (g[38] + b00[2]) + b10[2] * cpy[2]; g[47] = c0y[3] * (g[39] + b00[3]) + b10[3] * cpy[3]; - //g[48] = w[0]; - //g[49] = w[0]; - //g[50] = w[1]; - //g[51] = w[1]; + + + + g[56] = c0z[0] * g[48]; g[57] = c0z[1] * g[49]; g[58] = c0z[2] * g[50]; @@ -19809,7 +19605,7 @@ static inline void _srg0_2d4d_0201(double *restrict g, Rys2eT *bc, CINTEnvVars * g[71] = c0z[3] * g[63] + b10[3] * g[55] + b00[3] * g[59]; } -static inline void _srg0_2d4d_0210(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +static inline void _srg0_2d4d_0210(double *g, Rys2eT *bc, CINTEnvVars *envs) { double *c0x = bc->c00x; double *c0y = bc->c00y; @@ -19867,10 +19663,10 @@ static inline void _srg0_2d4d_0210(double *restrict g, Rys2eT *bc, CINTEnvVars * g[45] = c0y[1] * (g[37] + b00[1]) + b10[1] * cpy[1]; g[46] = c0y[2] * (g[38] + b00[2]) + b10[2] * cpy[2]; g[47] = c0y[3] * (g[39] + b00[3]) + b10[3] * cpy[3]; - //g[48] = w[0]; - //g[49] = w[0]; - //g[50] = w[1]; - //g[51] = w[1]; + + + + g[52] = cpz[0] * g[48]; g[53] = cpz[1] * g[49]; g[54] = cpz[2] * g[50]; @@ -19893,7 +19689,7 @@ static inline void _srg0_2d4d_0210(double *restrict g, Rys2eT *bc, CINTEnvVars * g[71] = c0z[3] * g[63] + b10[3] * g[55] + b00[3] * g[59]; } -static inline void _srg0_2d4d_0300(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +static inline void _srg0_2d4d_0300(double *g, Rys2eT *bc, CINTEnvVars *envs) { double *c0x = bc->c00x; double *c0y = bc->c00y; @@ -19931,10 +19727,10 @@ static inline void _srg0_2d4d_0300(double *restrict g, Rys2eT *bc, CINTEnvVars * g[29] = c0y[1] * (g[25] + 2 * b10[1]); g[30] = c0y[2] * (g[26] + 2 * b10[2]); g[31] = c0y[3] * (g[27] + 2 * b10[3]); - //g[32] = w[0]; - //g[33] = w[0]; - //g[34] = w[1]; - //g[35] = w[1]; + + + + g[36] = c0z[0] * g[32]; g[37] = c0z[1] * g[33]; g[38] = c0z[2] * g[34]; @@ -19949,7 +19745,7 @@ static inline void _srg0_2d4d_0300(double *restrict g, Rys2eT *bc, CINTEnvVars * g[47] = c0z[3] * g[43] + 2 * b10[3] * g[39]; } -static inline void _srg0_2d4d_1000(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +static inline void _srg0_2d4d_1000(double *g, Rys2eT *bc, CINTEnvVars *envs) { double *c0x = bc->c00x; double *c0y = bc->c00y; @@ -19962,13 +19758,13 @@ static inline void _srg0_2d4d_1000(double *restrict g, Rys2eT *bc, CINTEnvVars * g[5] = 1; g[6] = c0y[0]; g[7] = c0y[1]; - //g[8] = w[0]; - //g[9] = w[0]; + + g[10] = c0z[0] * g[8]; g[11] = c0z[1] * g[9]; } -static inline void _srg0_2d4d_1001(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +static inline void _srg0_2d4d_1001(double *g, Rys2eT *bc, CINTEnvVars *envs) { double *c0x = bc->c00x; double *c0y = bc->c00y; @@ -20009,10 +19805,10 @@ static inline void _srg0_2d4d_1001(double *restrict g, Rys2eT *bc, CINTEnvVars * g[29] = cpy[1] * c0y[1] + b00[1]; g[30] = cpy[2] * c0y[2] + b00[2]; g[31] = cpy[3] * c0y[3] + b00[3]; - //g[32] = w[0]; - //g[33] = w[0]; - //g[34] = w[1]; - //g[35] = w[1]; + + + + g[36] = c0z[0] * g[32]; g[37] = c0z[1] * g[33]; g[38] = c0z[2] * g[34]; @@ -20027,7 +19823,7 @@ static inline void _srg0_2d4d_1001(double *restrict g, Rys2eT *bc, CINTEnvVars * g[47] = cpz[3] * g[39] + b00[3] * g[35]; } -static inline void _srg0_2d4d_1002(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +static inline void _srg0_2d4d_1002(double *g, Rys2eT *bc, CINTEnvVars *envs) { double *c0x = bc->c00x; double *c0y = bc->c00y; @@ -20085,10 +19881,10 @@ static inline void _srg0_2d4d_1002(double *restrict g, Rys2eT *bc, CINTEnvVars * g[45] = cpy[1] * (g[37] + b00[1]) + b01[1] * c0y[1]; g[46] = cpy[2] * (g[38] + b00[2]) + b01[2] * c0y[2]; g[47] = cpy[3] * (g[39] + b00[3]) + b01[3] * c0y[3]; - //g[48] = w[0]; - //g[49] = w[0]; - //g[50] = w[1]; - //g[51] = w[1]; + + + + g[52] = c0z[0] * g[48]; g[53] = c0z[1] * g[49]; g[54] = c0z[2] * g[50]; @@ -20111,7 +19907,7 @@ static inline void _srg0_2d4d_1002(double *restrict g, Rys2eT *bc, CINTEnvVars * g[71] = cpz[3] * g[63] + b01[3] * g[55] + b00[3] * g[59]; } -static inline void _srg0_2d4d_1010(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +static inline void _srg0_2d4d_1010(double *g, Rys2eT *bc, CINTEnvVars *envs) { double *c0x = bc->c00x; double *c0y = bc->c00y; @@ -20152,10 +19948,10 @@ static inline void _srg0_2d4d_1010(double *restrict g, Rys2eT *bc, CINTEnvVars * g[29] = cpy[1] * c0y[1] + b00[1]; g[30] = cpy[2] * c0y[2] + b00[2]; g[31] = cpy[3] * c0y[3] + b00[3]; - //g[32] = w[0]; - //g[33] = w[0]; - //g[34] = w[1]; - //g[35] = w[1]; + + + + g[36] = c0z[0] * g[32]; g[37] = c0z[1] * g[33]; g[38] = c0z[2] * g[34]; @@ -20170,7 +19966,7 @@ static inline void _srg0_2d4d_1010(double *restrict g, Rys2eT *bc, CINTEnvVars * g[47] = cpz[3] * g[39] + b00[3] * g[35]; } -static inline void _srg0_2d4d_1011(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +static inline void _srg0_2d4d_1011(double *g, Rys2eT *bc, CINTEnvVars *envs) { double *c0x = bc->c00x; double *c0y = bc->c00y; @@ -20247,10 +20043,10 @@ static inline void _srg0_2d4d_1011(double *restrict g, Rys2eT *bc, CINTEnvVars * g[61] = c0y[1] * (ykyl + cpy[1]) + b00[1]; g[62] = c0y[2] * (ykyl + cpy[2]) + b00[2]; g[63] = c0y[3] * (ykyl + cpy[3]) + b00[3]; - //g[96] = w[0]; - //g[97] = w[0]; - //g[98] = w[1]; - //g[99] = w[1]; + + + + g[100] = c0z[0] * g[96]; g[101] = c0z[1] * g[97]; g[102] = c0z[2] * g[98]; @@ -20281,7 +20077,7 @@ static inline void _srg0_2d4d_1011(double *restrict g, Rys2eT *bc, CINTEnvVars * g[111] = g[103] * (zkzl + cpz[3]) + b00[3] * g[99]; } -static inline void _srg0_2d4d_1020(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +static inline void _srg0_2d4d_1020(double *g, Rys2eT *bc, CINTEnvVars *envs) { double *c0x = bc->c00x; double *c0y = bc->c00y; @@ -20339,10 +20135,10 @@ static inline void _srg0_2d4d_1020(double *restrict g, Rys2eT *bc, CINTEnvVars * g[45] = cpy[1] * (g[37] + b00[1]) + b01[1] * c0y[1]; g[46] = cpy[2] * (g[38] + b00[2]) + b01[2] * c0y[2]; g[47] = cpy[3] * (g[39] + b00[3]) + b01[3] * c0y[3]; - //g[48] = w[0]; - //g[49] = w[0]; - //g[50] = w[1]; - //g[51] = w[1]; + + + + g[52] = c0z[0] * g[48]; g[53] = c0z[1] * g[49]; g[54] = c0z[2] * g[50]; @@ -20365,7 +20161,7 @@ static inline void _srg0_2d4d_1020(double *restrict g, Rys2eT *bc, CINTEnvVars * g[71] = cpz[3] * g[63] + b01[3] * g[55] + b00[3] * g[59]; } -static inline void _srg0_2d4d_1100(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +static inline void _srg0_2d4d_1100(double *g, Rys2eT *bc, CINTEnvVars *envs) { double *c0x = bc->c00x; double *c0y = bc->c00y; @@ -20406,10 +20202,10 @@ static inline void _srg0_2d4d_1100(double *restrict g, Rys2eT *bc, CINTEnvVars * g[29] = yiyj + c0y[1]; g[30] = yiyj + c0y[2]; g[31] = yiyj + c0y[3]; - //g[48] = w[0]; - //g[49] = w[0]; - //g[50] = w[1]; - //g[51] = w[1]; + + + + g[56] = c0z[0] * g[48]; g[57] = c0z[1] * g[49]; g[58] = c0z[2] * g[50]; @@ -20424,7 +20220,7 @@ static inline void _srg0_2d4d_1100(double *restrict g, Rys2eT *bc, CINTEnvVars * g[55] = g[51] * (zizj + c0z[3]); } -static inline void _srg0_2d4d_1101(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +static inline void _srg0_2d4d_1101(double *g, Rys2eT *bc, CINTEnvVars *envs) { double *c0x = bc->c00x; double *c0y = bc->c00y; @@ -20501,10 +20297,10 @@ static inline void _srg0_2d4d_1101(double *restrict g, Rys2eT *bc, CINTEnvVars * g[61] = cpy[1] * (yiyj + c0y[1]) + b00[1]; g[62] = cpy[2] * (yiyj + c0y[2]) + b00[2]; g[63] = cpy[3] * (yiyj + c0y[3]) + b00[3]; - //g[96] = w[0]; - //g[97] = w[0]; - //g[98] = w[1]; - //g[99] = w[1]; + + + + g[112] = c0z[0] * g[96]; g[113] = c0z[1] * g[97]; g[114] = c0z[2] * g[98]; @@ -20535,7 +20331,7 @@ static inline void _srg0_2d4d_1101(double *restrict g, Rys2eT *bc, CINTEnvVars * g[111] = zizj * g[107] + cpz[3] * g[115] + b00[3] * g[99]; } -static inline void _srg0_2d4d_1110(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +static inline void _srg0_2d4d_1110(double *g, Rys2eT *bc, CINTEnvVars *envs) { double *c0x = bc->c00x; double *c0y = bc->c00y; @@ -20612,10 +20408,10 @@ static inline void _srg0_2d4d_1110(double *restrict g, Rys2eT *bc, CINTEnvVars * g[61] = cpy[1] * (yiyj + c0y[1]) + b00[1]; g[62] = cpy[2] * (yiyj + c0y[2]) + b00[2]; g[63] = cpy[3] * (yiyj + c0y[3]) + b00[3]; - //g[96] = w[0]; - //g[97] = w[0]; - //g[98] = w[1]; - //g[99] = w[1]; + + + + g[112] = c0z[0] * g[96]; g[113] = c0z[1] * g[97]; g[114] = c0z[2] * g[98]; @@ -20646,7 +20442,7 @@ static inline void _srg0_2d4d_1110(double *restrict g, Rys2eT *bc, CINTEnvVars * g[111] = zizj * g[107] + cpz[3] * g[115] + b00[3] * g[99]; } -static inline void _srg0_2d4d_1200(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +static inline void _srg0_2d4d_1200(double *g, Rys2eT *bc, CINTEnvVars *envs) { double *c0x = bc->c00x; double *c0y = bc->c00y; @@ -20703,10 +20499,10 @@ static inline void _srg0_2d4d_1200(double *restrict g, Rys2eT *bc, CINTEnvVars * g[37] = yiyj + c0y[1]; g[38] = yiyj + c0y[2]; g[39] = yiyj + c0y[3]; - //g[64] = w[0]; - //g[65] = w[0]; - //g[66] = w[1]; - //g[67] = w[1]; + + + + g[72] = c0z[0] * g[64]; g[73] = c0z[1] * g[65]; g[74] = c0z[2] * g[66]; @@ -20729,7 +20525,7 @@ static inline void _srg0_2d4d_1200(double *restrict g, Rys2eT *bc, CINTEnvVars * g[71] = g[67] * (zizj + c0z[3]); } -static inline void _srg0_2d4d_2000(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +static inline void _srg0_2d4d_2000(double *g, Rys2eT *bc, CINTEnvVars *envs) { double *c0x = bc->c00x; double *c0y = bc->c00y; @@ -20759,10 +20555,10 @@ static inline void _srg0_2d4d_2000(double *restrict g, Rys2eT *bc, CINTEnvVars * g[21] = c0y[1] * c0y[1] + b10[1]; g[22] = c0y[2] * c0y[2] + b10[2]; g[23] = c0y[3] * c0y[3] + b10[3]; - //g[24] = w[0]; - //g[25] = w[0]; - //g[26] = w[1]; - //g[27] = w[1]; + + + + g[28] = c0z[0] * g[24]; g[29] = c0z[1] * g[25]; g[30] = c0z[2] * g[26]; @@ -20773,7 +20569,7 @@ static inline void _srg0_2d4d_2000(double *restrict g, Rys2eT *bc, CINTEnvVars * g[35] = c0z[3] * g[31] + b10[3] * g[27]; } -static inline void _srg0_2d4d_2001(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +static inline void _srg0_2d4d_2001(double *g, Rys2eT *bc, CINTEnvVars *envs) { double *c0x = bc->c00x; double *c0y = bc->c00y; @@ -20831,10 +20627,10 @@ static inline void _srg0_2d4d_2001(double *restrict g, Rys2eT *bc, CINTEnvVars * g[45] = c0y[1] * (g[41] + b00[1]) + b10[1] * cpy[1]; g[46] = c0y[2] * (g[42] + b00[2]) + b10[2] * cpy[2]; g[47] = c0y[3] * (g[43] + b00[3]) + b10[3] * cpy[3]; - //g[48] = w[0]; - //g[49] = w[0]; - //g[50] = w[1]; - //g[51] = w[1]; + + + + g[52] = c0z[0] * g[48]; g[53] = c0z[1] * g[49]; g[54] = c0z[2] * g[50]; @@ -20857,7 +20653,7 @@ static inline void _srg0_2d4d_2001(double *restrict g, Rys2eT *bc, CINTEnvVars * g[71] = c0z[3] * g[67] + b10[3] * g[63] + b00[3] * g[55]; } -static inline void _srg0_2d4d_2010(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +static inline void _srg0_2d4d_2010(double *g, Rys2eT *bc, CINTEnvVars *envs) { double *c0x = bc->c00x; double *c0y = bc->c00y; @@ -20915,10 +20711,10 @@ static inline void _srg0_2d4d_2010(double *restrict g, Rys2eT *bc, CINTEnvVars * g[45] = c0y[1] * (g[41] + b00[1]) + b10[1] * cpy[1]; g[46] = c0y[2] * (g[42] + b00[2]) + b10[2] * cpy[2]; g[47] = c0y[3] * (g[43] + b00[3]) + b10[3] * cpy[3]; - //g[48] = w[0]; - //g[49] = w[0]; - //g[50] = w[1]; - //g[51] = w[1]; + + + + g[52] = c0z[0] * g[48]; g[53] = c0z[1] * g[49]; g[54] = c0z[2] * g[50]; @@ -20941,7 +20737,7 @@ static inline void _srg0_2d4d_2010(double *restrict g, Rys2eT *bc, CINTEnvVars * g[71] = c0z[3] * g[67] + b10[3] * g[63] + b00[3] * g[55]; } -static inline void _srg0_2d4d_2100(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +static inline void _srg0_2d4d_2100(double *g, Rys2eT *bc, CINTEnvVars *envs) { double *c0x = bc->c00x; double *c0y = bc->c00y; @@ -20998,10 +20794,10 @@ static inline void _srg0_2d4d_2100(double *restrict g, Rys2eT *bc, CINTEnvVars * g[49] = yiyj + c0y[1]; g[50] = yiyj + c0y[2]; g[51] = yiyj + c0y[3]; - //g[64] = w[0]; - //g[65] = w[0]; - //g[66] = w[1]; - //g[67] = w[1]; + + + + g[68] = c0z[0] * g[64]; g[69] = c0z[1] * g[65]; g[70] = c0z[2] * g[66]; @@ -21024,7 +20820,7 @@ static inline void _srg0_2d4d_2100(double *restrict g, Rys2eT *bc, CINTEnvVars * g[83] = g[67] * (zizj + c0z[3]); } -static inline void _srg0_2d4d_3000(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +static inline void _srg0_2d4d_3000(double *g, Rys2eT *bc, CINTEnvVars *envs) { double *c0x = bc->c00x; double *c0y = bc->c00y; @@ -21062,10 +20858,10 @@ static inline void _srg0_2d4d_3000(double *restrict g, Rys2eT *bc, CINTEnvVars * g[29] = c0y[1] * (g[25] + 2 * b10[1]); g[30] = c0y[2] * (g[26] + 2 * b10[2]); g[31] = c0y[3] * (g[27] + 2 * b10[3]); - //g[32] = w[0]; - //g[33] = w[0]; - //g[34] = w[1]; - //g[35] = w[1]; + + + + g[36] = c0z[0] * g[32]; g[37] = c0z[1] * g[33]; g[38] = c0z[2] * g[34]; @@ -21080,7 +20876,7 @@ static inline void _srg0_2d4d_3000(double *restrict g, Rys2eT *bc, CINTEnvVars * g[47] = c0z[3] * g[43] + 2 * b10[3] * g[39]; } -void CINTsrg0_2e_2d4d_unrolled(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +void CINTsrg0_2e_2d4d_unrolled(double *g, Rys2eT *bc, CINTEnvVars *envs) { int type_ijkl = ((envs->li_ceil << 6) | (envs->lj_ceil << 4) | (envs->lk_ceil << 2) | (envs->ll_ceil)); @@ -21121,36 +20917,34 @@ void CINTsrg0_2e_2d4d_unrolled(double *restrict g, Rys2eT *bc, CINTEnvVars *envs case 0b10010000: _srg0_2d4d_2100(g, bc, envs); return; case 0b11000000: _srg0_2d4d_3000(g, bc, envs); return; } - fprintf(stderr, "Dimension error for CINTg0_2e_lj2d4d: iklj = %d %d %d %d", - (int)envs->li_ceil, (int)envs->lk_ceil, - (int)envs->ll_ceil, (int)envs->lj_ceil); + //fprintf(stderr, "Dimension error for CINTg0_2e_lj2d4d: iklj = %d %d %d %d", + // (int)envs->li_ceil, (int)envs->lk_ceil, + // (int)envs->ll_ceil, (int)envs->lj_ceil); } -void CINTg0_2e_lj2d4d(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +void CINTg0_2e_lj2d4d(double *g, Rys2eT *bc, CINTEnvVars *envs) { CINTg0_2e_2d(g, bc, envs); CINTg0_lj2d_4d(g, envs); } -void CINTg0_2e_kj2d4d(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +void CINTg0_2e_kj2d4d(double *g, Rys2eT *bc, CINTEnvVars *envs) { CINTg0_2e_2d(g, bc, envs); CINTg0_kj2d_4d(g, envs); } -void CINTg0_2e_ik2d4d(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +void CINTg0_2e_ik2d4d(double *g, Rys2eT *bc, CINTEnvVars *envs) { CINTg0_2e_2d(g, bc, envs); CINTg0_ik2d_4d(g, envs); } -void CINTg0_2e_il2d4d(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) +void CINTg0_2e_il2d4d(double *g, Rys2eT *bc, CINTEnvVars *envs) { CINTg0_2e_2d(g, bc, envs); CINTg0_il2d_4d(g, envs); } -/* - * g[i,k,l,j] = < ik | lj > = ( i j | k l ) - */ + FINT CINTg0_2e(double *g, double *rij, double *rkl, double cutoff, CINTEnvVars *envs) { FINT irys; @@ -21159,7 +20953,7 @@ FINT CINTg0_2e(double *g, double *rij, double *rkl, double cutoff, CINTEnvVars * double akl = envs->ak[0] + envs->al[0]; double a0, a1, fac1, x; double u[MXRYSROOTS]; - double *w = g + envs->g_size * 2; // ~ gz + double *w = g + envs->g_size * 2; double xij_kl = rij[0] - rkl[0]; double yij_kl = rij[1] - rkl[1]; double zij_kl = rij[2] - rkl[2]; @@ -21174,10 +20968,10 @@ FINT CINTg0_2e(double *g, double *rij, double *rkl, double cutoff, CINTEnvVars * if (omega == 0.) { CINTrys_roots(nroots, x, u, w); } else if (omega < 0.) { - // short-range part of range-separated Coulomb + theta = omega * omega / (omega * omega + a0); - // very small erfc() leads to ~0 weights. They can cause - // numerical issue in sr_rys_roots. + + if (theta * x > cutoff || theta * x > EXPCUTOFF_SR) { return 0; } @@ -21203,17 +20997,13 @@ FINT CINTg0_2e(double *g, double *rij, double *rkl, double cutoff, CINTEnvVars * w[irys] *= sqrt_theta; } } - } else { // omega > 0. - // long-range part of range-separated Coulomb + } else { + theta = omega * omega / (omega * omega + a0); x *= theta; fac1 *= sqrt(theta); CINTrys_roots(nroots, x, u, w); - /* u[:] = tau^2 / (1 - tau^2) - * omega^2u^2 = a0 * tau^2 / (theta^-1 - tau^2) - * transform u[:] to theta^-1 tau^2 / (theta^-1 - tau^2) - * so the rest code can be reused. - */ + for (irys = 0; irys < nroots; irys++) { double ut = u[irys] * theta; u[irys] = ut / (u[irys]+1.-ut); @@ -21245,11 +21035,7 @@ FINT CINTg0_2e(double *g, double *rij, double *rkl, double cutoff, CINTEnvVars * double *c0pz = bc.c0pz; for (irys = 0; irys < nroots; irys++) { - /* - *u(irys) = t2/(1-t2) - *t2 = u(irys)/(1+u(irys)) - *u2 = aij*akl/(aij+akl)*t2/(1-t2) - */ + u2 = a0 * u[irys]; tmp4 = .5 / (u2 * (aij + akl) + a1); tmp5 = u2 * tmp4; @@ -21273,9 +21059,7 @@ FINT CINTg0_2e(double *g, double *rij, double *rkl, double cutoff, CINTEnvVars * return 1; } -/* - * ( \nabla i j | kl ) - */ + void CINTnabla1i_2e(double *f, const double *g, const FINT li, const FINT lj, const FINT lk, const FINT ll, const CINTEnvVars *envs) @@ -21300,14 +21084,14 @@ void CINTnabla1i_2e(double *f, const double *g, for (l = 0; l <= ll; l++) for (k = 0; k <= lk; k++) { ptr = dj * j + dl * l + dk * k; - //f(...,0,...) = -2*ai*g(...,1,...) + for (n = ptr; n < ptr+nroots; n++) { fx[n] = ai2 * p2x[n]; fy[n] = ai2 * p2y[n]; fz[n] = ai2 * p2z[n]; } ptr += di; - //f(...,i,...) = i*g(...,i-1,...)-2*ai*g(...,i+1,...) + for (i = 1; i <= li; i++) { for (n = ptr; n < ptr+nroots; n++) { fx[n] = i*p1x[n] + ai2*p2x[n]; @@ -21319,9 +21103,7 @@ void CINTnabla1i_2e(double *f, const double *g, } } -/* - * ( i \nabla j | kl ) - */ + void CINTnabla1j_2e(double *f, const double *g, const FINT li, const FINT lj, const FINT lk, const FINT ll, const CINTEnvVars *envs) @@ -21342,7 +21124,7 @@ void CINTnabla1j_2e(double *f, const double *g, const double *p2x = gx + dj; const double *p2y = gy + dj; const double *p2z = gz + dj; - //f(...,0,...) = -2*aj*g(...,1,...) + for (l = 0; l <= ll; l++) { for (k = 0; k <= lk; k++) { ptr = dl * l + dk * k; @@ -21355,7 +21137,7 @@ void CINTnabla1j_2e(double *f, const double *g, ptr += di; } } } - //f(...,j,...) = j*g(...,j-1,...)-2*aj*g(...,j+1,...) + for (j = 1; j <= lj; j++) { for (l = 0; l <= ll; l++) { for (k = 0; k <= lk; k++) { @@ -21372,9 +21154,7 @@ void CINTnabla1j_2e(double *f, const double *g, } } -/* - * ( ij | \nabla k l ) - */ + void CINTnabla1k_2e(double *f, const double *g, const FINT li, const FINT lj, const FINT lk, const FINT ll, const CINTEnvVars *envs) @@ -21398,7 +21178,7 @@ void CINTnabla1k_2e(double *f, const double *g, for (j = 0; j <= lj; j++) for (l = 0; l <= ll; l++) { ptr = dj * j + dl * l; - //f(...,0,...) = -2*ak*g(...,1,...) + for (i = 0; i <= li; i++) { for (n = ptr; n < ptr+nroots; n++) { fx[n] = ak2 * p2x[n]; @@ -21407,7 +21187,7 @@ void CINTnabla1k_2e(double *f, const double *g, } ptr += di; } - //f(...,k,...) = k*g(...,k-1,...)-2*ak*g(...,k+1,...) + for (k = 1; k <= lk; k++) { ptr = dj * j + dl * l + dk * k; for (i = 0; i <= li; i++) { @@ -21422,9 +21202,7 @@ void CINTnabla1k_2e(double *f, const double *g, } } -/* - * ( ij | k \nabla l ) - */ + void CINTnabla1l_2e(double *f, const double *g, const FINT li, const FINT lj, const FINT lk, const FINT ll, const CINTEnvVars *envs) @@ -21446,7 +21224,7 @@ void CINTnabla1l_2e(double *f, const double *g, const double *p2y = gy + dl; const double *p2z = gz + dl; for (j = 0; j <= lj; j++) { - //f(...,0,...) = -2*al*g(...,1,...) + for (k = 0; k <= lk; k++) { ptr = dj * j + dk * k; for (i = 0; i <= li; i++) { @@ -21458,7 +21236,7 @@ void CINTnabla1l_2e(double *f, const double *g, ptr += di; } } - //f(...,l,...) = l*g(...,l-1,...)-2*al*g(...,l+1,...) + for (l = 1; l <= ll; l++) { for (k = 0; k <= lk; k++) { ptr = dj * j + dl * l + dk * k; @@ -21473,11 +21251,7 @@ void CINTnabla1l_2e(double *f, const double *g, } } -/* - * ( x^1 i j | kl ) - * ri is the shift from the center R_O to the center of |i> - * r - R_O = (r-R_i) + ri, ri = R_i - R_O - */ + void CINTx1i_2e(double *f, const double *g, const double *ri, const FINT li, const FINT lj, const FINT lk, const FINT ll, const CINTEnvVars *envs) @@ -21497,7 +21271,7 @@ void CINTx1i_2e(double *f, const double *g, const double *ri, for (j = 0; j <= lj; j++) for (l = 0; l <= ll; l++) { for (k = 0; k <= lk; k++) { - //f(...,0:li,...) = g(...,1:li+1,...) + ri(1)*g(...,0:li,...) + ptr = dj * j + dl * l + dk * k; for (i = 0; i <= li; i++) { for (n = ptr; n < ptr+nroots; n++) { @@ -21510,9 +21284,7 @@ void CINTx1i_2e(double *f, const double *g, const double *ri, } } } -/* - * ( i x^1 j | kl ) - */ + void CINTx1j_2e(double *f, const double *g, const double *rj, const FINT li, const FINT lj, const FINT lk, const FINT ll, const CINTEnvVars *envs) @@ -21532,7 +21304,7 @@ void CINTx1j_2e(double *f, const double *g, const double *rj, for (j = 0; j <= lj; j++) for (l = 0; l <= ll; l++) { for (k = 0; k <= lk; k++) { - // f(...,0:lj,...) = g(...,1:lj+1,...) + rj(1)*g(...,0:lj,...) + ptr = dj * j + dl * l + dk * k; for (i = 0; i <= li; i++) { for (n = ptr; n < ptr+nroots; n++) { @@ -21545,9 +21317,7 @@ void CINTx1j_2e(double *f, const double *g, const double *rj, } } } -/* - * ( ij | x^1 k l ) - */ + void CINTx1k_2e(double *f, const double *g, const double *rk, const FINT li, const FINT lj, const FINT lk, const FINT ll, const CINTEnvVars *envs) @@ -21567,7 +21337,7 @@ void CINTx1k_2e(double *f, const double *g, const double *rk, for (j = 0; j <= lj; j++) for (l = 0; l <= ll; l++) { for (k = 0; k <= lk; k++) { - // f(...,0:lk,...) = g(...,1:lk+1,...) + rk(1)*g(...,0:lk,...) + ptr = dj * j + dl * l + dk * k; for (i = 0; i <= li; i++) { for (n = ptr; n < ptr+nroots; n++) { @@ -21580,9 +21350,7 @@ void CINTx1k_2e(double *f, const double *g, const double *rk, } } } -/* - * ( i j | x^1 kl ) - */ + void CINTx1l_2e(double *f, const double *g, const double *rl, const FINT li, const FINT lj, const FINT lk, const FINT ll, const CINTEnvVars *envs) @@ -21602,7 +21370,7 @@ void CINTx1l_2e(double *f, const double *g, const double *rl, for (j = 0; j <= lj; j++) for (l = 0; l <= ll; l++) { for (k = 0; k <= lk; k++) { - // f(...,0:ll,...) = g(...,1:ll+1,...) + rl(1)*g(...,0:ll,...) + ptr = dj * j + dl * l + dk * k; for (i = 0; i <= li; i++) { for (n = ptr; n < ptr+nroots; n++) { @@ -21615,14 +21383,10 @@ void CINTx1l_2e(double *f, const double *g, const double *rl, } } } -/* - * Copyright (C) 2013- Qiming Sun - * - * basic cGTO integrals - */ + #include -#include +//#include #include #include @@ -21665,7 +21429,7 @@ void CINTx1l_2e(double *f, const double *g, const double *rl, FINT CINT2e_loop_nopt(double *gctr, CINTEnvVars *envs, double *cache, FINT *empty) { - /* COMMON_ENVS_AND_DECLARE */ + FINT *shls = envs->shls; FINT *bas = envs->bas; double *env = envs->env; @@ -21681,8 +21445,8 @@ FINT CINT2e_loop_nopt(double *gctr, CINTEnvVars *envs, double *cache, FINT *empt FINT j_prim = bas(NPRIM_OF, j_sh); FINT k_prim = bas(NPRIM_OF, k_sh); FINT l_prim = bas(NPRIM_OF, l_sh); - //double *ri = envs->ri; - //double *rj = envs->rj; + + double *rk = envs->rk; double *rl = envs->rl; double *ai = env + bas(PTR_EXP, i_sh); @@ -21723,7 +21487,7 @@ FINT CINT2e_loop_nopt(double *gctr, CINTEnvVars *envs, double *cache, FINT *empt FINT *kempty = _empty + 2; FINT *lempty = _empty + 3; FINT *gempty = _empty + 4; - /* COMMON_ENVS_AND_DECLARE end */ + int lkl = envs->lk_ceil + envs->ll_ceil; double akl, ekl, expijkl, ccekl, log_rr_kl, eijcutoff, cutoff; @@ -21733,11 +21497,11 @@ FINT CINT2e_loop_nopt(double *gctr, CINTEnvVars *envs, double *cache, FINT *empt log_rr_kl = 1.7 - 1.5 * approx_log(akl); double omega = env[PTR_RANGE_OMEGA]; if (omega < 0) { - // Normally the factor - // (aj*d/aij+theta*R)^li * (ai*d/aij+theta*R)^lj * pi^1.5/aij^{(li+lj+3)/2} - // is a good approximation for polynomial parts in SR-ERIs. - // <~ (aj*d/aij+theta*R)^li * (ai*d/aij+theta*R)^lj * (pi/aij)^1.5 - // <~ (d+theta*R)^li * (d+theta*R)^lj * (pi/aij)^1.5 + + + + + if (envs->rys_order > 1) { double r_guess = 8.; double omega2 = omega * omega; @@ -21781,16 +21545,16 @@ FINT CINT2e_loop_nopt(double *gctr, CINTEnvVars *envs, double *cache, FINT *empt CINTOpt_non0coeff_byshell(non0idxl, non0ctrl, cl, l_prim, l_ctr); FINT nc = i_ctr * j_ctr * k_ctr * l_ctr; - // (irys,i,j,k,l,coord,0:1); +1 for nabla-r12 + size_t leng = envs->g_size * 3 * ((1<gbits)+1); - size_t lenl = nf * nc * n_comp; // gctrl - size_t lenk = nf * i_ctr * j_ctr * k_ctr * n_comp; // gctrk - size_t lenj = nf * i_ctr * j_ctr * n_comp; // gctrj - size_t leni = nf * i_ctr * n_comp; // gctri - size_t len0 = nf * n_comp; // gout + size_t lenl = nf * nc * n_comp; + size_t lenk = nf * i_ctr * j_ctr * k_ctr * n_comp; + size_t lenj = nf * i_ctr * j_ctr * n_comp; + size_t leni = nf * i_ctr * n_comp; + size_t len0 = nf * n_comp; size_t len = leng + lenl + lenk + lenj + leni + len0; double *g; - MALLOC_INSTACK(g, len); // must be allocated last in this function + MALLOC_INSTACK(g, len); double *g1 = g + leng; double *gout, *gctri, *gctrj, *gctrk, *gctrl; ALIAS_ADDR_IF_EQUAL(l, m); @@ -21856,20 +21620,20 @@ FINT CINT2e_loop_nopt(double *gctr, CINTEnvVars *envs, double *cache, FINT *empt PRIM2CTR(i, gout, len0); } i_contracted: ; - } // end loop i_prim + } if (!*iempty) { PRIM2CTR(j, gctri, leni); } - } // end loop j_prim + } if (!*jempty) { PRIM2CTR(k, gctrj, lenj); } k_contracted: ; - } // end loop k_prim + } if (!*kempty) { PRIM2CTR(l, gctrk, lenk); } - } // end loop l_prim + } if (n_comp > 1 && !*lempty) { TRANSPOSE(gctrl); @@ -21992,7 +21756,7 @@ k_contracted: ; exp##I##J = pdata_##I##J->eij; \ r##I##J = pdata_##I##J->rij; -// i_ctr = j_ctr = k_ctr = l_ctr = 1; + FINT CINT2e_1111_loop(double *gctr, CINTEnvVars *envs, double *cache, FINT *empty) { COMMON_ENVS_AND_DECLARE; @@ -22033,11 +21797,11 @@ FINT CINT2e_1111_loop(double *gctr, CINTEnvVars *envs, double *cache, FINT *empt *gempty = 0; } i_contracted: ; - } // end loop i_prim - } // end loop j_prim + } + } k_contracted: ; - } // end loop k_prim - } // end loop l_prim + } + } if (n_comp > 1 && !*gempty) { TRANSPOSE(gout); @@ -22045,15 +21809,15 @@ k_contracted: ; return !*empty; } -// i_ctr = n; j_ctr = k_ctr = l_ctr = 1; + FINT CINT2e_n111_loop(double *gctr, CINTEnvVars *envs, double *cache, FINT *empty) { COMMON_ENVS_AND_DECLARE; ADJUST_CUTOFF; FINT nc = i_ctr; size_t leng = envs->g_size * 3 * ((1<gbits)+1); - size_t leni = nf * i_ctr * n_comp; // gctri - size_t len0 = nf * n_comp; // gout + size_t leni = nf * i_ctr * n_comp; + size_t len0 = nf * n_comp; size_t len = leng + leni + len0; double *g; MALLOC_INSTACK(g, len); @@ -22087,11 +21851,11 @@ FINT CINT2e_n111_loop(double *gctr, CINTEnvVars *envs, double *cache, FINT *empt PRIM2CTR(i, gout, len0); } i_contracted: ; - } // end loop i_prim - } // end loop j_prim + } + } k_contracted: ; - } // end loop k_prim - } // end loop l_prim + } + } if (n_comp > 1 && !*iempty) { TRANSPOSE(gctri); @@ -22099,15 +21863,15 @@ k_contracted: ; return !*empty; } -// j_ctr = n; i_ctr = k_ctr = l_ctr = 1; + FINT CINT2e_1n11_loop(double *gctr, CINTEnvVars *envs, double *cache, FINT *empty) { COMMON_ENVS_AND_DECLARE; ADJUST_CUTOFF; FINT nc = j_ctr; size_t leng = envs->g_size * 3 * ((1<gbits)+1); - size_t lenj = nf * j_ctr * n_comp; // gctrj - size_t len0 = nf * n_comp; // gout + size_t lenj = nf * j_ctr * n_comp; + size_t len0 = nf * n_comp; size_t len = leng + lenj + len0; double *g; MALLOC_INSTACK(g, len); @@ -22139,14 +21903,14 @@ FINT CINT2e_1n11_loop(double *gctr, CINTEnvVars *envs, double *cache, FINT *empt *iempty = 0; } i_contracted: ; - } // end loop i_prim + } if (!*iempty) { PRIM2CTR(j, gout, len0); } - } // end loop j_prim + } k_contracted: ; - } // end loop k_prim - } // end loop l_prim + } + } if (n_comp > 1 && !*jempty) { TRANSPOSE(gctrj); @@ -22154,15 +21918,15 @@ k_contracted: ; return !*empty; } -// k_ctr = n; i_ctr = j_ctr = l_ctr = 1; + FINT CINT2e_11n1_loop(double *gctr, CINTEnvVars *envs, double *cache, FINT *empty) { COMMON_ENVS_AND_DECLARE; ADJUST_CUTOFF; FINT nc = k_ctr; size_t leng = envs->g_size * 3 * ((1<gbits)+1); - size_t lenk = nf * k_ctr * n_comp; // gctrk - size_t len0 = nf * n_comp; // gout + size_t lenk = nf * k_ctr * n_comp; + size_t len0 = nf * n_comp; size_t len = leng + lenk + len0; double *g; MALLOC_INSTACK(g, len); @@ -22194,14 +21958,14 @@ FINT CINT2e_11n1_loop(double *gctr, CINTEnvVars *envs, double *cache, FINT *empt *jempty = 0; } i_contracted: ; - } // end loop i_prim - } // end loop j_prim + } + } if (!*jempty) { PRIM2CTR(k, gout, len0); } k_contracted: ; - } // end loop k_prim - } // end loop l_prim + } + } if (n_comp > 1 && !*kempty) { TRANSPOSE(gctrk); @@ -22209,15 +21973,15 @@ k_contracted: ; return !*empty; } -// l_ctr = n; i_ctr = j_ctr = k_ctr = 1; + FINT CINT2e_111n_loop(double *gctr, CINTEnvVars *envs, double *cache, FINT *empty) { COMMON_ENVS_AND_DECLARE; ADJUST_CUTOFF; FINT nc = l_ctr; size_t leng = envs->g_size * 3 * ((1<gbits)+1); - size_t lenl = nf * l_ctr * n_comp; // gctrl - size_t len0 = nf * n_comp; // gout + size_t lenl = nf * l_ctr * n_comp; + size_t len0 = nf * n_comp; size_t len = leng + lenl + len0; double *g; MALLOC_INSTACK(g, len); @@ -22249,14 +22013,14 @@ FINT CINT2e_111n_loop(double *gctr, CINTEnvVars *envs, double *cache, FINT *empt *kempty = 0; } i_contracted: ; - } // end loop i_prim - } // end loop j_prim + } + } k_contracted: ; - } // end loop k_prim + } if (!*kempty) { PRIM2CTR(l, gout, len0); } - } // end loop l_prim + } if (n_comp > 1 && !*lempty) { TRANSPOSE(gctrl); @@ -22269,12 +22033,12 @@ FINT CINT2e_loop(double *gctr, CINTEnvVars *envs, double *cache, FINT *empty) COMMON_ENVS_AND_DECLARE; ADJUST_CUTOFF; FINT nc = i_ctr * j_ctr * k_ctr * l_ctr; - size_t leng = envs->g_size * 3 * ((1<gbits)+1); // (irys,i,j,k,l,coord,0:1); - size_t lenl = nf * nc * n_comp; // gctrl - size_t lenk = nf * i_ctr * j_ctr * k_ctr * n_comp; // gctrk - size_t lenj = nf * i_ctr * j_ctr * n_comp; // gctrj - size_t leni = nf * i_ctr * n_comp; // gctri - size_t len0 = nf * n_comp; // gout + size_t leng = envs->g_size * 3 * ((1<gbits)+1); + size_t lenl = nf * nc * n_comp; + size_t lenk = nf * i_ctr * j_ctr * k_ctr * n_comp; + size_t lenj = nf * i_ctr * j_ctr * n_comp; + size_t leni = nf * i_ctr * n_comp; + size_t len0 = nf * n_comp; size_t len = leng + lenl + lenk + lenj + leni + len0; double *g; MALLOC_INSTACK(g, len); @@ -22297,7 +22061,7 @@ FINT CINT2e_loop(double *gctr, CINTEnvVars *envs, double *cache, FINT *empty) *kempty = 1; } for (kp = 0; kp < k_prim; kp++, pdata_kl++) { - /* SET_RIJ(k, l); */ + if (pdata_kl->cceij > eklcutoff) { goto k_contracted; } @@ -22305,7 +22069,7 @@ FINT CINT2e_loop(double *gctr, CINTEnvVars *envs, double *cache, FINT *empty) expkl = pdata_kl->eij; rkl = pdata_kl->rij; eijcutoff = eklcutoff - pdata_kl->cceij; - /* SET_RIJ(k, l); end */ + if (k_ctr == 1) { fac1k = fac1l * ck[kp]; } else { @@ -22323,14 +22087,14 @@ FINT CINT2e_loop(double *gctr, CINTEnvVars *envs, double *cache, FINT *empty) *iempty = 1; } for (ip = 0; ip < i_prim; ip++, pdata_ij++) { - /* SET_RIJ(i, j); */ + if (pdata_ij->cceij > eijcutoff) { goto i_contracted; } envs->ai[0] = ai[ip]; expij = pdata_ij->eij; rij = pdata_ij->rij; - /* SET_RIJ(i, j); end */ + cutoff = eijcutoff - pdata_ij->cceij; if (i_ctr == 1) { fac1i = fac1j*ci[ip] * expij*expkl; @@ -22343,20 +22107,20 @@ FINT CINT2e_loop(double *gctr, CINTEnvVars *envs, double *cache, FINT *empty) PRIM2CTR(i, gout, len0); } i_contracted: ; - } // end loop i_prim + } if (!*iempty) { PRIM2CTR(j, gctri, leni); } - } // end loop j_prim + } if (!*jempty) { PRIM2CTR(k, gctrj, lenj); } k_contracted: ; - } // end loop k_prim + } if (!*kempty) { PRIM2CTR(l, gctrk, lenk); } - } // end loop l_prim + } if (n_comp > 1 && !*lempty) { TRANSPOSE(gctrl); @@ -22398,7 +22162,7 @@ static FINT (*CINTf_2e_loop[16])(double *, CINTEnvVars *, double *, FINT *) = { +(i_prim+j_prim+k_prim+l_prim)*2 + nf*3); CACHE_SIZE_T CINT2e_drv(double *out, FINT *dims, CINTEnvVars *envs, CINTOpt *opt, - double *cache, void (*f_c2s)()) + double *cache, void (*f_c2s)(double *opij, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache)) { FINT *x_ctr = envs->x_ctr; size_t nf = envs->nf; @@ -22412,9 +22176,9 @@ CACHE_SIZE_T CINT2e_drv(double *out, FINT *dims, CINTEnvVars *envs, CINTOpt *opt nc*n_comp+nf*4); #if !defined(I8) && !defined(CACHE_SIZE_I8) if (cache_size >= INT32_MAX) { - fprintf(stderr, "CINT2e_drv cache_size overflow: " - "cache_size %zu > %d, nf %zu, nc %zu, n_comp %d\n", - cache_size, INT32_MAX, nf, nc, (int)n_comp); + //fprintf(stderr, "CINT2e_drv cache_size overflow: " + // "cache_size %zu > %d, nf %zu, nc %zu, n_comp %d\n", + // cache_size, INT32_MAX, nf, nc, (int)n_comp); cache_size = 0; } #endif @@ -22427,7 +22191,13 @@ CACHE_SIZE_T CINT2e_drv(double *out, FINT *dims, CINTEnvVars *envs, CINTOpt *opt size_t len0 = nf*n_comp; size_t cache_size = MAX(leng+len0+nc*n_comp*3 + pdata_size, nc*n_comp+nf*4); + + + #ifdef __cplusplus + stack = new double[1024]; + #else stack = malloc(sizeof(double)*cache_size); + #endif cache = stack; } double *gctr; @@ -22470,12 +22240,18 @@ CACHE_SIZE_T CINT2e_drv(double *out, FINT *dims, CINTEnvVars *envs, CINTOpt *opt } } if (stack != NULL) { - free(stack); + //free(stack); } return !empty; } -CACHE_SIZE_T CINT2e_spinor_drv(double complex *out, FINT *dims, CINTEnvVars *envs, CINTOpt *opt, + +#ifdef __cplusplus +CACHE_SIZE_T CINT2e_spinor_drv(double *out, FINT *dims, CINTEnvVars *envs, CINTOpt *opt, + double *cache, void (*f_e1_c2s)(...), void (*f_e2_c2s)(...)) +#else +CACHE_SIZE_T CINT2e_spinor_drv(double *out, FINT *dims, CINTEnvVars *envs, CINTOpt *opt, double *cache, void (*f_e1_c2s)(), void (*f_e2_c2s)()) +#endif { FINT *shls = envs->shls; FINT *bas = envs->bas; @@ -22499,9 +22275,9 @@ CACHE_SIZE_T CINT2e_spinor_drv(double complex *out, FINT *dims, CINTEnvVars *env + nf*32*OF_CMPLX); #if !defined(I8) && !defined(CACHE_SIZE_I8) if (cache_size >= INT32_MAX) { - fprintf(stderr, "CINT2e_drv cache_size overflow: " - "cache_size %zu > %d, nf %zu, nc %zu, n_comp %d\n", - cache_size, INT32_MAX, nf, nc, (int)n_comp); + //fprintf(stderr, "CINT2e_drv cache_size overflow: " + // "cache_size %zu > %d, nf %zu, nc %zu, n_comp %d\n", + // cache_size, INT32_MAX, nf, nc, (int)n_comp); cache_size = 0; } #endif @@ -22515,7 +22291,11 @@ CACHE_SIZE_T CINT2e_spinor_drv(double complex *out, FINT *dims, CINTEnvVars *env size_t cache_size = MAX(leng+len0+nc*n_comp*3 + pdata_size, nc*n_comp + n1*envs->ncomp_e2*OF_CMPLX + nf*32*OF_CMPLX); + #ifdef __cplusplus + stack = new double[1024]; + #else stack = malloc(sizeof(double)*cache_size); + #endif cache = stack; } double *gctr; @@ -22537,7 +22317,7 @@ CACHE_SIZE_T CINT2e_spinor_drv(double complex *out, FINT *dims, CINTEnvVars *env } FINT nout = dims[0] * dims[1] * dims[2] * dims[3]; if (!empty) { - double complex *opij; + double *opij; MALLOC_INSTACK(opij, n1*envs->ncomp_e2); for (n = 0; n < envs->ncomp_tensor; n++) { for (m = 0; m < envs->ncomp_e2; m++) { @@ -22552,14 +22332,12 @@ CACHE_SIZE_T CINT2e_spinor_drv(double complex *out, FINT *dims, CINTEnvVars *env } } if (stack != NULL) { - free(stack); + //free(stack); } return !empty; } -/* - * = (ij|kl); i,j\in electron 1; k,l\in electron 2 - */ + void CINTgout2e(double *gout, double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { @@ -22673,8 +22451,8 @@ void CINTgout2e(double *gout, double *g, FINT *idx, gout[n] = s; } break; - } // end switch nroots - } else { // not flag_acc + } + } else { switch (envs->nrys_roots) { case 1: for (n = 0; n < nf; n++, idx+=3) { @@ -22780,7 +22558,7 @@ void CINTgout2e(double *gout, double *g, FINT *idx, gout[n] += s; } break; - } // end switch nroots + } } } @@ -22790,7 +22568,11 @@ CACHE_SIZE_T int2e_sph(double *out, FINT *dims, FINT *shls, FINT *atm, FINT natm FINT ng[] = {0, 0, 0, 0, 0, 1, 1, 1}; CINTEnvVars envs; CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); + #ifdef __cplusplus + envs.f_gout = (void (*)(...))&CINTgout2e; + #else envs.f_gout = &CINTgout2e; + #endif return CINT2e_drv(out, dims, &envs, opt, cache, &c2s_sph_2e1); } void int2e_optimizer(CINTOpt **opt, FINT *atm, FINT natm, @@ -22806,31 +22588,20 @@ CACHE_SIZE_T int2e_cart(double *out, FINT *dims, FINT *shls, FINT *atm, FINT nat FINT ng[] = {0, 0, 0, 0, 0, 1, 1, 1}; CINTEnvVars envs; CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); + #ifdef __cplusplus + envs.f_gout = (void (*)(...))&CINTgout2e; + #else envs.f_gout = &CINTgout2e; + #endif return CINT2e_drv(out, dims, &envs, opt, cache, &c2s_cart_2e1); } -/* - * spinor = (ij|kl); i,j\in electron 1; k,l\in electron 2 - */ -CACHE_SIZE_T int2e_spinor(double complex *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, - FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) -{ - FINT ng[] = {0, 0, 0, 0, 0, 1, 1, 1}; - CINTEnvVars envs; - CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); - envs.f_gout = &CINTgout2e; - return CINT2e_spinor_drv(out, dims, &envs, opt, cache, - &c2s_sf_2e1, &c2s_sf_2e2); -} + ALL_CINT(int2e) ALL_CINT_FORTRAN_(int2e) -/* - * Copyright (C) 2013- Qiming Sun - * - */ + #include #include @@ -22995,7 +22766,7 @@ void CINTg3c1e_nuc(double *g, double ai, double aj, double ak, double *rijk, } for (i = 1; i <= li; i++) { - for (j = 0; j <= nmax-i; j++) { // upper limit lj+lk + for (j = 0; j <= nmax-i; j++) { gx[i+j*dj] = gx[i-1+(j+1)*dj] - rirj[0] * gx[i-1+j*dj]; gy[i+j*dj] = gy[i-1+(j+1)*dj] - rirj[1] * gy[i-1+j*dj]; gz[i+j*dj] = gz[i-1+(j+1)*dj] - rirj[2] * gz[i-1+j*dj]; @@ -23015,9 +22786,7 @@ void CINTg3c1e_nuc(double *g, double ai, double aj, double ak, double *rijk, } } -/* - * ( \nabla i j | k ) - */ + void CINTnabla1i_3c1e(double *f, const double *g, const FINT li, const FINT lj, const FINT lk, const CINTEnvVars *envs) @@ -23036,11 +22805,11 @@ void CINTnabla1i_3c1e(double *f, const double *g, for (k = 0; k <= lk; k++) { for (j = 0; j <= lj; j++) { ptr = dj * j + dk * k; - //f(...,0,...) = -2*ai*g(...,1,...) + fx[ptr] = ai2 * gx[ptr+1]; fy[ptr] = ai2 * gy[ptr+1]; fz[ptr] = ai2 * gz[ptr+1]; - //f(...,i,...) = i*g(...,i-1,...)-2*ai*g(...,i+1,...) + for (i = 1; i <= li; i++) { fx[ptr+i] = i * gx[ptr+i-1] + ai2 * gx[ptr+i+1]; fy[ptr+i] = i * gy[ptr+i-1] + ai2 * gy[ptr+i+1]; @@ -23049,9 +22818,7 @@ void CINTnabla1i_3c1e(double *f, const double *g, } } } -/* - * ( i \nabla j | k ) - */ + void CINTnabla1j_3c1e(double *f, const double *g, const FINT li, const FINT lj, const FINT lk, const CINTEnvVars *envs) @@ -23069,13 +22836,13 @@ void CINTnabla1j_3c1e(double *f, const double *g, for (k = 0; k <= lk; k++) { ptr = dk * k; - //f(...,0,...) = -2*aj*g(...,1,...) + for (i = ptr; i <= ptr+li; i++) { fx[i] = aj2 * gx[i+dj]; fy[i] = aj2 * gy[i+dj]; fz[i] = aj2 * gz[i+dj]; } - //f(...,j,...) = j*g(...,j-1,...)-2*aj*g(...,j+1,...) + for (j = 1; j <= lj; j++) { ptr = dj * j + dk * k; for (i = ptr; i <= ptr+li; i++) { @@ -23087,9 +22854,7 @@ void CINTnabla1j_3c1e(double *f, const double *g, } } -/* - * ( ij | \nabla k ) - */ + void CINTnabla1k_3c1e(double *f, const double *g, const FINT li, const FINT lj, const FINT lk, const CINTEnvVars *envs) @@ -23125,11 +22890,7 @@ void CINTnabla1k_3c1e(double *f, const double *g, } } -/* - * ( x^1 i j | k ) - * ri is the shift from the center R_O to the center of |i> - * r - R_O = (r-R_i) + ri, ri = R_i - R_O - */ + void CINTx1i_3c1e(double *f, const double *g, const double *ri, const FINT li, const FINT lj, const FINT lk, const CINTEnvVars *envs) @@ -23155,9 +22916,7 @@ void CINTx1i_3c1e(double *f, const double *g, const double *ri, } } } -/* - * ( i x^1 j | k ) - */ + void CINTx1j_3c1e(double *f, const double *g, const double *rj, const FINT li, const FINT lj, const FINT lk, const CINTEnvVars *envs) @@ -23183,9 +22942,7 @@ void CINTx1j_3c1e(double *f, const double *g, const double *rj, } } } -/* - * ( ij | x^1 k ) - */ + void CINTx1k_3c1e(double *f, const double *g, const double *rk, const FINT li, const FINT lj, const FINT lk, const CINTEnvVars *envs) @@ -23211,52 +22968,43 @@ void CINTx1k_3c1e(double *f, const double *g, const double *rk, } } } -/* - * Rys quadrature - - Code is edited based on - * PyQuante quantum chemistry program suite http://pyquante.sourceforge.net - * BDF program package - Coefficients of Chebyshev polynomials are generated based on Toru Shiozaki's - integral project libslater - */ -#include +//#include #include #include #include #include static double POLY_SMALLX_R0[] = { -// nroots = 1 + 5.0000000000000000e-01, -// nroots = 2 + 1.3069360623708470e-01, 2.8693063937629151e+00, -// nroots = 3 + 6.0376924683279896e-02, 7.7682335593104601e-01, 6.6627997193856743e+00, -// nroots = 4 + 3.4819897306147152e-02, 3.8156718508004406e-01, 1.7373072694588976e+00, 1.1846305648154912e+01, -// nroots = 5 + 2.2665926631698637e-02, 2.3127169214090557e-01, 8.5734602411883609e-01, 2.9735303812034606e+00, 1.8415185975905100e+01, -// nroots = 6 + 1.5933294950708051e-02, 1.5647046776795465e-01, 5.2658326320347937e-01, 1.4554949383527416e+00, 4.4772915489042244e+00, 2.6368226486820891e+01, -// nroots = 7 + 1.1813808454790223e-02, 1.1337832545962978e-01, 3.6143546199827142e-01, @@ -23264,7 +23012,7 @@ static double POLY_SMALLX_R0[] = { 2.1671830744997034e+00, 6.2459217468839974e+00, 3.5704994544697506e+01, -// nroots = 8 + 9.1096129361797583e-03, 8.6130778786234360e-02, 2.6546936423055723e-01, @@ -23273,7 +23021,7 @@ static double POLY_SMALLX_R0[] = { 2.9891077977621077e+00, 8.2783291650163164e+00, 4.6425304325782918e+01, -// nroots = 9 + 7.2388268576176690e-03, 6.7744856280706228e-02, 2.0415049332589749e-01, @@ -23283,7 +23031,7 @@ static double POLY_SMALLX_R0[] = { 3.9197868892557834e+00, 1.0573996723107014e+01, 5.8529065180664020e+01, -// nroots = 10 + 5.8908068184661301e-03, 5.4725924879562259e-02, 1.6232609261161096e-01, @@ -23294,7 +23042,7 @@ static double POLY_SMALLX_R0[] = { 4.9584689501831161e+00, 1.3132652926121416e+01, 7.2016228580573340e+01, -// nroots = 11 + 4.8873361261651269e-03, 4.5157008761019399e-02, 1.3240037096506918e-01, @@ -23306,7 +23054,7 @@ static double POLY_SMALLX_R0[] = { 6.1047380665207358e+00, 1.5954143802284950e+01, 8.6886766630657462e+01, -// nroots = 12 + 4.1201918467690364e-03, 3.7911181291998906e-02, 1.1018828563899001e-01, @@ -23319,7 +23067,7 @@ static double POLY_SMALLX_R0[] = { 7.3583481234816475e+00, 1.9038376627614220e+01, 1.0314066236793083e+02, -// nroots = 13 + 3.5205547919345487e-03, 3.2289011702114359e-02, 9.3214971024566495e-02, @@ -23333,7 +23081,7 @@ static double POLY_SMALLX_R0[] = { 8.7191456120517863e+00, 2.2385292804867444e+01, 1.2077790499430500e+02, -// nroots = 14 + 3.0429596866636517e-03, 2.7836958317494689e-02, 7.9934050123079720e-02, @@ -23348,7 +23096,7 @@ static double POLY_SMALLX_R0[] = { 1.0187030609882370e+01, 2.5994853806516272e+01, 1.3979848737030667e+02, -// nroots = 15 + 2.6563882798588422e-03, 2.4250094342677907e-02, 6.9335687672495691e-02, @@ -23364,7 +23112,7 @@ static double POLY_SMALLX_R0[] = { 1.1761935734646896e+01, 2.9867033445944998e+01, 1.6020240462202361e+02, -// nroots = 16 + 2.3390891340939958e-03, 2.1317080945253201e-02, 6.0736095944339923e-02, @@ -23381,7 +23129,7 @@ static double POLY_SMALLX_R0[] = { 1.3443814172272431e+01, 3.4001813414873574e+01, 1.8198965332991693e+02, -// nroots = 17 + 2.0754424341283091e-03, 1.8887592459816600e-02, 5.3658014548213083e-02, @@ -23399,7 +23147,7 @@ static double POLY_SMALLX_R0[] = { 1.5232632558400770e+01, 3.8399180598022653e+01, 2.0516023103739158e+02, -// nroots = 18 + 1.8539963414043730e-03, 1.6852276947378890e-02, 4.7759641118871647e-02, @@ -23418,7 +23166,7 @@ static double POLY_SMALLX_R0[] = { 1.7128366583322400e+01, 4.3059125399051126e+01, 2.2971413594275947e+02, -// nroots = 19 + 1.6661998936375252e-03, 1.5130014686433138e-02, 4.2790695960997299e-02, @@ -23438,7 +23186,7 @@ static double POLY_SMALLX_R0[] = { 1.9130998189134935e+01, 4.7981640664446111e+01, 2.5565136670034096e+02, -// nroots = 20 + 1.5055636736750460e-03, 1.3659581309068787e-02, 3.8564342567293824e-02, @@ -23459,7 +23207,7 @@ static double POLY_SMALLX_R0[] = { 2.1240513731235975e+01, 5.3166720972969635e+01, 2.8297192228864293e+02, -// nroots = 21 + 1.3670907867368810e-03, 1.2394054047073586e-02, 3.4938717738704779e-02, @@ -23481,7 +23229,7 @@ static double POLY_SMALLX_R0[] = { 2.3456902742141821e+01, 5.8614362155227504e+01, 3.1167580192095022e+02, -// nroots = 22 + 1.2468830266566071e-03, 1.1296974077260939e-02, 3.1804472951472436e-02, @@ -23504,7 +23252,7 @@ static double POLY_SMALLX_R0[] = { 2.5780157081866051e+01, 6.4324560961905945e+01, 3.4176300498341982e+02, -// nroots = 23 + 1.1418631828867911e-03, 1.0339660911653800e-02, 2.9076181798097987e-02, @@ -23528,7 +23276,7 @@ static double POLY_SMALLX_R0[] = { 2.8210270342431137e+01, 7.0297314830298916e+01, 3.7323353099141679e+02, -// nroots = 24 + 1.0495759261988334e-03, 9.4992992354385325e-03, 2.6686295586583197e-02, @@ -23553,7 +23301,7 @@ static double POLY_SMALLX_R0[] = { 3.0747237423089796e+01, 7.6532621717181570e+01, 4.0608737955819714e+02, -// nroots = 25 + 9.6804284738431225e-04, 8.7575539343254932e-03, 2.4580815547761405e-02, @@ -23579,7 +23327,7 @@ static double POLY_SMALLX_R0[] = { 3.3391054222461705e+01, 8.3030479977314329e+01, 4.4032455037210190e+02, -// nroots = 26 + 8.9565544579415254e-04, 8.0995527542570573e-03, 2.2716144347385257e-02, @@ -23606,7 +23354,7 @@ static double POLY_SMALLX_R0[] = { 3.6141717412159579e+01, 8.9790888273867822e+01, 4.7594504317971854e+02, -// nroots = 27 + 8.3109512231001499e-04, 7.5131289999639658e-03, 2.1056762228657960e-02, @@ -23634,7 +23382,7 @@ static double POLY_SMALLX_R0[] = { 3.8999224268126255e+01, 9.6813845511527404e+01, 5.1294885777328875e+02, -// nroots = 28 + 7.7327265934614168e-04, 6.9882508946790788e-03, 1.9573489101087662e-02, @@ -23663,7 +23411,7 @@ static double POLY_SMALLX_R0[] = { 4.1963572543442723e+01, 1.0409935078594111e+02, 5.5133599398118213e+02, -// nroots = 29 + 7.2128194564740754e-04, 6.5165867490334173e-03, 1.8242169108187746e-02, @@ -23693,7 +23441,7 @@ static double POLY_SMALLX_R0[] = { 4.5034760371338379e+01, 1.1164740334510041e+02, 5.9110645166061056e+02, -// nroots = 30 + 6.7436423858690424e-04, 6.0911701752723131e-03, 1.7042663914726686e-02, @@ -23724,7 +23472,7 @@ static double POLY_SMALLX_R0[] = { 4.8212786190469124e+01, 1.1945800255953849e+02, 6.3226023069200130e+02, -// nroots = 31 + 6.3188030795311258e-04, 5.7061398509158142e-03, 1.5958074377719466e-02, @@ -23759,34 +23507,34 @@ static double POLY_SMALLX_R0[] = { }; static double POLY_SMALLX_R1[] = { -// nroots = 1 + -2.0000000000000001e-01, -// nroots = 2 + -2.9043023608241049e-02, -6.3762364305842567e-01, -// nroots = 3 + -9.2887576435815231e-03, -1.1951128552785324e-01, -1.0250461106747191e+00, -// nroots = 4 + -4.0964585066055473e-03, -4.4890257068240479e-02, -2.0438909052457618e-01, -1.3936830174299895e+00, -// nroots = 5 + -2.1586596792093939e-03, -2.2025875441991007e-02, -8.1652002297032011e-02, -2.8319336963842484e-01, -1.7538272358004856e+00, -// nroots = 6 + -1.2746635960566440e-03, -1.2517637421436372e-02, -4.2126661056278353e-02, -1.1643959506821934e-01, -3.5818332391233798e-01, -2.1094581189456711e+00, -// nroots = 7 + -8.1474541067518772e-04, -7.8191948592848132e-03, -2.4926583586087684e-02, @@ -23794,7 +23542,7 @@ static double POLY_SMALLX_R1[] = { -1.4946090168963472e-01, -4.3075322392303428e-01, -2.4624134168756902e+00, -// nroots = 8 + -5.5209775370786412e-04, -5.2200471991657189e-03, -1.6089052377609530e-02, @@ -23803,7 +23551,7 @@ static double POLY_SMALLX_R1[] = { -1.8115804834921864e-01, -5.0171691909189797e-01, -2.8136548076232071e+00, -// nroots = 9 + -3.9128793824960370e-04, -3.6618841232814174e-03, -1.1035161801399865e-02, @@ -23813,7 +23561,7 @@ static double POLY_SMALLX_R1[] = { -2.1188037239220453e-01, -5.7156739043821692e-01, -3.1637332530088660e+00, -// nroots = 10 + -2.8735643016907951e-04, -2.6695573111981587e-03, -7.9183459810541930e-03, @@ -23824,7 +23572,7 @@ static double POLY_SMALLX_R1[] = { -2.4187653415527396e-01, -6.4061721590836185e-01, -3.5129867600279674e+00, -// nroots = 11 + -2.1721493894067231e-04, -2.0069781671564176e-03, -5.8844609317808515e-03, @@ -23836,7 +23584,7 @@ static double POLY_SMALLX_R1[] = { -2.7132169184536603e-01, -7.0907305787933106e-01, -3.8616340724736649e+00, -// nroots = 12 + -1.6817109578649129e-04, -1.5473951547754655e-03, -4.4974810464893881e-03, @@ -23849,7 +23597,7 @@ static double POLY_SMALLX_R1[] = { -3.0034073973394482e-01, -7.7707659704547827e-01, -4.2098229537930951e+00, -// nroots = 13 + -1.3285112422394522e-04, -1.2184532717779003e-03, -3.5175460763987357e-03, @@ -23863,7 +23611,7 @@ static double POLY_SMALLX_R1[] = { -3.2902436271893531e-01, -8.4472803037235644e-01, -4.5576567922379247e+00, -// nroots = 14 + -1.0677051532153163e-04, -9.7673537956121715e-04, -2.8047035130905162e-03, @@ -23878,7 +23626,7 @@ static double POLY_SMALLX_R1[] = { -3.5743967052218845e-01, -9.1210013356197439e-01, -4.9052100831686554e+00, -// nroots = 15 + -8.7094697700289907e-05, -7.9508506041566917e-04, -2.2733012351637931e-03, @@ -23894,7 +23642,7 @@ static double POLY_SMALLX_R1[] = { -3.8563723720153753e-01, -9.7924699822770489e-01, -5.2525378564597904e+00, -// nroots = 16 + -7.1971973356738328e-05, -6.5591018293086772e-04, -1.8688029521335360e-03, @@ -23911,7 +23659,7 @@ static double POLY_SMALLX_R1[] = { -4.1365582068530554e-01, -1.0462096435345716e+00, -5.5996816409205206e+00, -// nroots = 17 + -6.0157751713864028e-05, -5.4746644811062611e-04, -1.5553047695134228e-03, @@ -23929,7 +23677,7 @@ static double POLY_SMALLX_R1[] = { -4.4152558140292086e-01, -1.1130197274789173e+00, -5.9466733634026543e+00, -// nroots = 18 + -5.0794420312448578e-05, -4.6170621773640794e-04, -1.3084833183252507e-03, @@ -23948,7 +23696,7 @@ static double POLY_SMALLX_R1[] = { -4.6927031735129865e-01, -1.1797020657274282e+00, -6.2935379710345059e+00, -// nroots = 19 + -4.3277919315260391e-05, -3.9298739445280882e-04, -1.1114466483375923e-03, @@ -23968,7 +23716,7 @@ static double POLY_SMALLX_R1[] = { -4.9690904387363471e-01, -1.2462763808947042e+00, -6.6402952389698946e+00, -// nroots = 20 + -3.7174411695680151e-05, -3.3727361256959967e-04, -9.5220598931589691e-04, @@ -23989,7 +23737,7 @@ static double POLY_SMALLX_R1[] = { -5.2445712916632037e-01, -1.3127585425424602e+00, -6.9869610441640235e+00, -// nroots = 21 + -3.2166842040867788e-05, -2.9162480110761377e-04, -8.2208747620481830e-04, @@ -24011,7 +23759,7 @@ static double POLY_SMALLX_R1[] = { -5.5192712334451344e-01, -1.3791614624759412e+00, -7.3335482804929466e+00, -// nroots = 22 + -2.8019843295654089e-05, -2.5386458600586381e-04, -7.1470725733645919e-04, @@ -24034,7 +23782,7 @@ static double POLY_SMALLX_R1[] = { -5.7932937262620343e-01, -1.4454957519529426e+00, -7.6800675277172985e+00, -// nroots = 23 + -2.4556197481436369e-05, -2.2235829917535054e-04, -6.2529423221716106e-04, @@ -24058,7 +23806,7 @@ static double POLY_SMALLX_R1[] = { -6.0667248048238998e-01, -1.5117702114042777e+00, -8.0265275482025125e+00, -// nroots = 24 + -2.1640740746367700e-05, -1.9586183990594915e-04, -5.5023289869243698e-04, @@ -24083,7 +23831,7 @@ static double POLY_SMALLX_R1[] = { -6.3396365820803702e-01, -1.5779922003542592e+00, -8.3729356609937557e+00, -// nroots = 25 + -1.9169165294738857e-05, -1.7341690959060381e-04, -4.8674882272794860e-04, @@ -24109,7 +23857,7 @@ static double POLY_SMALLX_R1[] = { -6.6120899450419213e-01, -1.6441679203428579e+00, -8.7192980271703355e+00, -// nroots = 26 + -1.7060103729412429e-05, -1.5427719531918205e-04, -4.3268846375971913e-04, @@ -24136,7 +23884,7 @@ static double POLY_SMALLX_R1[] = { -6.8841366499351586e-01, -1.7103026337879585e+00, -9.0656198700898774e+00, -// nroots = 27 + -1.5249451785504861e-05, -1.3785557798099020e-04, -3.8636260970014607e-04, @@ -24164,7 +23912,7 @@ static double POLY_SMALLX_R1[] = { -7.1558209666286710e-01, -1.7764008350738973e+00, -9.4119056472163081e+00, -// nroots = 28 + -1.3686241758338792e-05, -1.2368585654299255e-04, -3.4643343541748077e-04, @@ -24193,7 +23941,7 @@ static double POLY_SMALLX_R1[] = { -7.4271809811403044e-01, -1.8424663855918781e+00, -9.7581591855076493e+00, -// nroots = 29 + -1.2329605908502692e-05, -1.1139464528262253e-04, -3.1183195056731187e-04, @@ -24223,7 +23971,7 @@ static double POLY_SMALLX_R1[] = { -7.6982496361262176e-01, -1.9085026212837679e+00, -1.0104383789070267e+01, -// nroots = 30 + -1.1146516340279409e-05, -1.0068049876483163e-04, -2.8169692421035848e-04, @@ -24254,7 +24002,7 @@ static double POLY_SMALLX_R1[] = { -7.9690555686725828e-01, -1.9745124390006361e+00, -1.0450582325487625e+01, -// nroots = 31 + -1.0110084927249801e-05, -9.1298237614653030e-05, -2.5532919004351141e-04, @@ -24289,34 +24037,34 @@ static double POLY_SMALLX_R1[] = { }; static double POLY_SMALLX_W0[] = { -// nroots = 1 + 1.0000000000000000e+00, -// nroots = 2 + 6.5214515486254609e-01, 3.4785484513745385e-01, -// nroots = 3 + 4.6791393457269104e-01, 3.6076157304813861e-01, 1.7132449237917036e-01, -// nroots = 4 + 3.6268378337836199e-01, 3.1370664587788727e-01, 2.2238103445337448e-01, 1.0122853629037626e-01, -// nroots = 5 + 2.9552422471475287e-01, 2.6926671930999635e-01, 2.1908636251598204e-01, 1.4945134915058059e-01, 6.6671344308688138e-02, -// nroots = 6 + 2.4914704581340277e-01, 2.3349253653835481e-01, 2.0316742672306592e-01, 1.6007832854334622e-01, 1.0693932599531843e-01, 4.7175336386511828e-02, -// nroots = 7 + 2.1526385346315779e-01, 2.0519846372129560e-01, 1.8553839747793782e-01, @@ -24324,7 +24072,7 @@ static double POLY_SMALLX_W0[] = { 1.2151857068790319e-01, 8.0158087159760208e-02, 3.5119460331751860e-02, -// nroots = 8 + 1.8945061045506850e-01, 1.8260341504492358e-01, 1.6915651939500254e-01, @@ -24333,7 +24081,7 @@ static double POLY_SMALLX_W0[] = { 9.5158511682492786e-02, 6.2253523938647894e-02, 2.7152459411754096e-02, -// nroots = 9 + 1.6914238296314360e-01, 1.6427648374583273e-01, 1.5468467512626524e-01, @@ -24343,7 +24091,7 @@ static double POLY_SMALLX_W0[] = { 7.6425730254889052e-02, 4.9714548894969797e-02, 2.1616013526483312e-02, -// nroots = 10 + 1.5275338713072584e-01, 1.4917298647260374e-01, 1.4209610931838204e-01, @@ -24354,7 +24102,7 @@ static double POLY_SMALLX_W0[] = { 6.2672048334109068e-02, 4.0601429800386939e-02, 1.7614007139152118e-02, -// nroots = 11 + 1.3925187285563198e-01, 1.3654149834601517e-01, 1.3117350478706238e-01, @@ -24366,7 +24114,7 @@ static double POLY_SMALLX_W0[] = { 5.2293335152683286e-02, 3.3774901584814152e-02, 1.4627995298272200e-02, -// nroots = 12 + 1.2793819534675216e-01, 1.2583745634682830e-01, 1.2167047292780339e-01, @@ -24379,7 +24127,7 @@ static double POLY_SMALLX_W0[] = { 4.4277438817419808e-02, 2.8531388628933663e-02, 1.2341229799987200e-02, -// nroots = 13 + 1.1832141527926228e-01, 1.1666044348529658e-01, 1.1336181654631966e-01, @@ -24393,7 +24141,7 @@ static double POLY_SMALLX_W0[] = { 3.7962383294362766e-02, 2.4417851092631910e-02, 1.0551372617343006e-02, -// nroots = 14 + 1.1004701301647520e-01, 1.0871119225829413e-01, 1.0605576592284642e-01, @@ -24408,7 +24156,7 @@ static double POLY_SMALLX_W0[] = { 3.2901427782304378e-02, 2.1132112592771261e-02, 9.1242825930945171e-03, -// nroots = 15 + 1.0285265289355884e-01, 1.0176238974840550e-01, 9.9593420586795267e-02, @@ -24424,7 +24172,7 @@ static double POLY_SMALLX_W0[] = { 2.8784707883323369e-02, 1.8466468311090958e-02, 7.9681924961666050e-03, -// nroots = 16 + 9.6540088514727798e-02, 9.5638720079274861e-02, 9.3844399080804566e-02, @@ -24441,7 +24189,7 @@ static double POLY_SMALLX_W0[] = { 2.5392065309262059e-02, 1.6274394730905670e-02, 7.0186100094700964e-03, -// nroots = 17 + 9.0956740330259869e-02, 9.0203044370640736e-02, 8.8701897835693863e-02, @@ -24459,7 +24207,7 @@ static double POLY_SMALLX_W0[] = { 2.2563721985494969e-02, 1.4450162748595036e-02, 6.2291405559086847e-03, -// nroots = 18 + 8.5983275670394751e-02, 8.5346685739338624e-02, 8.4078218979661931e-02, @@ -24478,7 +24226,7 @@ static double POLY_SMALLX_W0[] = { 2.0181515297735472e-02, 1.2915947284065574e-02, 5.5657196642450455e-03, -// nroots = 19 + 8.1525029280385783e-02, 8.0982493770597103e-02, 7.9901033243527819e-02, @@ -24498,7 +24246,7 @@ static double POLY_SMALLX_W0[] = { 1.8156577709613236e-02, 1.1613444716468675e-02, 5.0028807496393457e-03, -// nroots = 20 + 7.7505947978424805e-02, 7.7039818164247972e-02, 7.6110361900626242e-02, @@ -24519,7 +24267,7 @@ static double POLY_SMALLX_W0[] = { 1.6421058381907890e-02, 1.0498284531152813e-02, 4.5212770985331909e-03, -// nroots = 21 + 7.3864234232172879e-02, 7.3460813453467527e-02, 7.2656175243804105e-02, @@ -24541,7 +24289,7 @@ static double POLY_SMALLX_W0[] = { 1.4922443697357493e-02, 9.5362203017485027e-03, 4.1059986046490847e-03, -// nroots = 22 + 7.0549157789354069e-02, 7.0197685473558216e-02, 6.9496491861572585e-02, @@ -24564,7 +24312,7 @@ static double POLY_SMALLX_W0[] = { 1.3619586755579985e-02, 8.7004813675248434e-03, 3.7454048031127776e-03, -// nroots = 23 + 6.7518685849036461e-02, 6.7210613600678176e-02, 6.6595874768454882e-02, @@ -24588,7 +24336,7 @@ static double POLY_SMALLX_W0[] = { 1.2479883770988685e-02, 7.9698982297246226e-03, 3.4303008681070483e-03, -// nroots = 24 + 6.4737696812683918e-02, 6.4466164435950088e-02, 6.3924238584648185e-02, @@ -24613,7 +24361,7 @@ static double POLY_SMALLX_W0[] = { 1.1477234579234540e-02, 7.3275539012762625e-03, 3.1533460523058385e-03, -// nroots = 25 + 6.2176616655347260e-02, 6.1936067420683243e-02, 6.1455899590316665e-02, @@ -24639,7 +24387,7 @@ static double POLY_SMALLX_W0[] = { 1.0590548383650969e-02, 6.7597991957454012e-03, 2.9086225531551411e-03, -// nroots = 26 + 5.9810365745291860e-02, 5.9596260171248160e-02, 5.9168815466042968e-02, @@ -24666,7 +24414,7 @@ static double POLY_SMALLX_W0[] = { 9.8026345794627514e-03, 6.2555239629732773e-03, 2.6913169500471113e-03, -// nroots = 27 + 5.7617536707147025e-02, 5.7426137054112113e-02, 5.7043973558794599e-02, @@ -24694,7 +24442,7 @@ static double POLY_SMALLX_W0[] = { 9.0993694555093971e-03, 5.8056110152399851e-03, 2.4974818357615860e-03, -// nroots = 28 + 5.5579746306514397e-02, 5.5407952503245123e-02, 5.5064895901762424e-02, @@ -24723,7 +24471,7 @@ static double POLY_SMALLX_W0[] = { 8.4690631633078869e-03, 5.4025222460153382e-03, 2.3238553757732156e-03, -// nroots = 29 + 5.3681119863334847e-02, 5.3526343304058255e-02, 5.3217236446579011e-02, @@ -24753,7 +24501,7 @@ static double POLY_SMALLX_W0[] = { 7.9019738499986752e-03, 5.0399816126502428e-03, 2.1677232496274501e-03, -// nroots = 30 + 5.1907877631220636e-02, 5.1767943174910187e-02, 5.1488451500980935e-02, @@ -24784,7 +24532,7 @@ static double POLY_SMALLX_W0[] = { 7.3899311633454558e-03, 4.7127299269535683e-03, 2.0268119688737585e-03, -// nroots = 31 + 5.0248000375256278e-02, 5.0121069569043289e-02, 4.9867528594952394e-02, @@ -24819,34 +24567,34 @@ static double POLY_SMALLX_W0[] = { }; static double POLY_SMALLX_W1[] = { -// nroots = 1 + -3.3333333333333331e-01, -// nroots = 2 + -1.2271362192859778e-01, -2.1061971140473557e-01, -// nroots = 3 + -5.6487691723447885e-02, -1.4907718645889767e-01, -1.2776845515098778e-01, -// nroots = 4 + -3.1384430571429409e-02, -8.9804624256712817e-02, -1.2931437096375242e-01, -8.2829907541438680e-02, -// nroots = 5 + -1.9686757690986864e-02, -5.6173759018728280e-02, -9.7115272681211257e-02, -1.0297926219357020e-01, -5.7378281748836732e-02, -// nroots = 6 + -1.3404459326117429e-02, -3.7140259226780728e-02, -6.9798025993402457e-02, -8.9903208869919593e-02, -8.1202949733650345e-02, -4.1884430183462780e-02, -// nroots = 7 + -9.6762784934135981e-03, -2.5810077192692869e-02, -5.0559277860857933e-02, @@ -24854,7 +24602,7 @@ static double POLY_SMALLX_W1[] = { -7.8739057440032886e-02, -6.4711830138776669e-02, -3.1839604926079998e-02, -// nroots = 8 + -7.2956931243810877e-03, -1.8697575943681034e-02, -3.7385544074891822e-02, @@ -24863,7 +24611,7 @@ static double POLY_SMALLX_W1[] = { -6.7705342645285799e-02, -5.2380981359025407e-02, -2.4986373035831237e-02, -// nroots = 9 + -5.6884471222090364e-03, -1.4017609368068548e-02, -2.8279396473125228e-02, @@ -24873,7 +24621,7 @@ static double POLY_SMALLX_W1[] = { -5.8019794346925377e-02, -4.3080183147849817e-02, -2.0113905313217502e-02, -// nroots = 10 + -4.5548069078836916e-03, -1.0812068870036251e-02, -2.1858322694621932e-02, @@ -24884,7 +24632,7 @@ static double POLY_SMALLX_W1[] = { -4.9866349375738916e-02, -3.5958202071776788e-02, -1.6531204416842745e-02, -// nroots = 11 + -3.7265960577018311e-03, -8.5403678824716809e-03, -1.7229332137015666e-02, @@ -24896,7 +24644,7 @@ static double POLY_SMALLX_W1[] = { -4.3099530033836778e-02, -3.0414471142145506e-02, -1.3822516879781982e-02, -// nroots = 12 + -3.1038096899801901e-03, -6.8830915722212487e-03, -1.3819746842434521e-02, @@ -24909,7 +24657,7 @@ static double POLY_SMALLX_W1[] = { -3.7497135400073503e-02, -2.6030178540522940e-02, -1.1726256176801588e-02, -// nroots = 13 + -2.6240792114390053e-03, -5.6436186987320449e-03, -1.1257772310878891e-02, @@ -24923,7 +24671,7 @@ static double POLY_SMALLX_W1[] = { -3.2844993055811733e-02, -2.2511371641957784e-02, -1.0071467619841788e-02, -// nroots = 14 + -2.2469308790401127e-03, -4.6964849046452917e-03, -9.2974560817277799e-03, @@ -24938,7 +24686,7 @@ static double POLY_SMALLX_W1[] = { -2.8960749795930670e-02, -1.9649015970703121e-02, -8.7427392154592037e-03, -// nroots = 15 + -1.9452005169610048e-03, -3.9590659703587971e-03, -7.7727242996177151e-03, @@ -24954,7 +24702,7 @@ static double POLY_SMALLX_W1[] = { -2.5696361141300823e-02, -1.7292174284832689e-02, -7.6599415166613213e-03, -// nroots = 16 + -1.7001230829367258e-03, -3.3754187760707522e-03, -6.5691417015674332e-03, @@ -24971,7 +24719,7 @@ static double POLY_SMALLX_W1[] = { -2.2933920020103322e-02, -1.5330145136012663e-02, -6.7660677910014247e-03, -// nroots = 17 + -1.4984074950259089e-03, -2.9067246676076157e-03, -5.6063199913378228e-03, @@ -24989,7 +24737,7 @@ static double POLY_SMALLX_W1[] = { -2.0580114466852976e-02, -1.3680500642828962e-02, -6.0196844102690869e-03, -// nroots = 18 + -1.3304316837717016e-03, -2.5254539216072332e-03, -4.8267625926033710e-03, @@ -25008,7 +24756,7 @@ static double POLY_SMALLX_W1[] = { -1.8561091188511476e-02, -1.2280982655562224e-02, -5.3901017082554287e-03, -// nroots = 19 + -1.1890941070327255e-03, -2.2116988826134500e-03, -4.1886553631745567e-03, @@ -25028,7 +24776,7 @@ static double POLY_SMALLX_W1[] = { -1.6818196700600894e-02, -1.1083936470966001e-02, -4.8542023537830386e-03, -// nroots = 20 + -1.0690629147509234e-03, -1.9508097838309760e-03, -3.6611187853273588e-03, @@ -25049,7 +24797,7 @@ static double POLY_SMALLX_W1[] = { -1.5304606185569621e-02, -1.0052431646823436e-02, -4.3943087506434211e-03, -// nroots = 21 + -9.6627314278892426e-04, -1.7318347083541976e-03, -3.2210239526491015e-03, @@ -25071,7 +24819,7 @@ static double POLY_SMALLX_W1[] = { -1.3982709537162180e-02, -9.1575193277493756e-03, -3.9967185403280816e-03, -// nroots = 22 + -8.7758269425313210e-04, -1.5464683528524546e-03, -2.8508202714467739e-03, @@ -25094,7 +24842,7 @@ static double POLY_SMALLX_W1[] = { -1.2822101353378577e-02, -8.3762659163262396e-03, -3.6506796345923557e-03, -// nroots = 23 + -8.0053237561891213e-04, -1.3883300247785086e-03, -2.5370292953011361e-03, @@ -25118,7 +24866,7 @@ static double POLY_SMALLX_W1[] = { -1.1798038198100505e-02, -7.6903245153657745e-03, -3.3476604370182329e-03, -// nroots = 24 + -7.3317556916507529e-04, -1.2524590747887223e-03, -2.2691845462950136e-03, @@ -25143,7 +24891,7 @@ static double POLY_SMALLX_W1[] = { -1.0890252413042244e-02, -7.0848839825290218e-03, -3.0808220625546364e-03, -// nroots = 25 + -6.7395540337246787e-04, -1.1349566358644543e-03, -2.0390746801447687e-03, @@ -25169,7 +24917,7 @@ static double POLY_SMALLX_W1[] = { -1.0082036571136040e-02, -6.5478866197224098e-03, -2.8446311636533511e-03, -// nroots = 26 + -6.2161488689990480e-04, -1.0327275086083386e-03, -1.8401960580889394e-03, @@ -25196,7 +24944,7 @@ static double POLY_SMALLX_W1[] = { -9.3595332664645377e-03, -6.0694393571820810e-03, -2.6345721695611437e-03, -// nroots = 27 + -5.7513028408902322e-04, -9.4329168430796887e-04, -1.6673519036875177e-03, @@ -25224,7 +24972,7 @@ static double POLY_SMALLX_W1[] = { -8.7111810553797079e-03, -5.6413659566756039e-03, -2.4469308282843898e-03, -// nroots = 28 + -5.3366111684094713e-04, -8.6464500025246356e-04, -1.5163554162466518e-03, @@ -25253,7 +25001,7 @@ static double POLY_SMALLX_W1[] = { -8.1272796169722730e-03, -5.2568631355084626e-03, -2.2786295689508269e-03, -// nroots = 29 + -4.9651222051138092e-04, -7.9515492910924588e-04, -1.3838075161188327e-03, @@ -25283,7 +25031,7 @@ static double POLY_SMALLX_W1[] = { -7.5996463863333523e-03, -4.9102340771396448e-03, -2.1271009877085771e-03, -// nroots = 30 + -4.6310464738128133e-04, -7.3348180776671226e-04, -1.2669287870492598e-03, @@ -25314,7 +25062,7 @@ static double POLY_SMALLX_W1[] = { -7.1213437578314283e-03, -4.5966801393834151e-03, -1.9901896994310832e-03, -// nroots = 31 + -4.3295313883927794e-04, -6.7851870107199454e-04, -1.1634312017740312e-03, @@ -25349,34 +25097,34 @@ static double POLY_SMALLX_W1[] = { }; static double POLY_LARGEX_RT[] = { -// nroots = 1 + 5.0000000000000000e-01, -// nroots = 2 + 2.7525512860841095e-01, 2.7247448713915889e+00, -// nroots = 3 + 1.9016350919348812e-01, 1.7844927485432516e+00, 5.5253437422632601e+00, -// nroots = 4 + 1.4530352150331710e-01, 1.3390972881263614e+00, 3.9269635013582871e+00, 8.5886356890120350e+00, -// nroots = 5 + 1.1758132021177814e-01, 1.0745620124369040e+00, 3.0859374437175502e+00, 6.4147297336620301e+00, 1.1807189489971737e+01, -// nroots = 6 + 9.8747014068481187e-02, 8.9830283456961768e-01, 2.5525898026681713e+00, 5.1961525300544658e+00, 9.1242480375311796e+00, 1.5129959781108086e+01, -// nroots = 7 + 8.5115442997594035e-02, 7.7213792004277704e-01, 2.1805918884504591e+00, @@ -25384,7 +25132,7 @@ static double POLY_LARGEX_RT[] = { 7.5540913261017844e+00, 1.1989993039823879e+01, 1.8528277495852493e+01, -// nroots = 8 + 7.4791882596818265e-02, 6.7724908764928915e-01, 1.9051136350314284e+00, @@ -25393,7 +25141,7 @@ static double POLY_LARGEX_RT[] = { 1.0093323675221344e+01, 1.4972627088426393e+01, 2.1984272840962650e+01, -// nroots = 9 + 6.6702230958194400e-02, 6.0323635708174872e-01, 1.6923950797931788e+00, @@ -25403,7 +25151,7 @@ static double POLY_LARGEX_RT[] = { 1.2771825354869193e+01, 1.8046505467728981e+01, 2.5485979166099078e+01, -// nroots = 10 + 6.0192063149587915e-02, 5.4386750029464603e-01, 1.5229441054044437e+00, @@ -25414,7 +25162,7 @@ static double POLY_LARGEX_RT[] = { 1.5561163332189350e+01, 2.1193892096301543e+01, 2.9024950340236227e+01, -// nroots = 11 + 5.4839869578818493e-02, 4.9517412335035643e-01, 1.3846557400845998e+00, @@ -25426,7 +25174,7 @@ static double POLY_LARGEX_RT[] = { 1.8441119680978193e+01, 2.4401961242387042e+01, 3.2594980091440817e+01, -// nroots = 12 + 5.0361889117293952e-02, 4.5450668156378027e-01, 1.2695899401039614e+00, @@ -25439,7 +25187,7 @@ static double POLY_LARGEX_RT[] = { 2.1396755936166109e+01, 2.7661108779846089e+01, 3.6191360360615604e+01, -// nroots = 13 + 4.6560083245024773e-02, 4.2002740640121355e-01, 1.1723107732777798e+00, @@ -25453,7 +25201,7 @@ static double POLY_LARGEX_RT[] = { 2.4416692333056517e+01, 3.0963938274746795e+01, 3.9810426068749337e+01, -// nroots = 14 + 4.3292035739773548e-02, 3.9042092604203149e-01, 1.0889658675692704e+00, @@ -25468,7 +25216,7 @@ static double POLY_LARGEX_RT[] = { 2.7492041504843851e+01, 3.4304620509373080e+01, 4.3449262307852045e+01, -// nroots = 15 + 4.0452704304575260e-02, 3.6472064505140778e-01, 1.0167460688574956e+00, @@ -25484,7 +25232,7 @@ static double POLY_LARGEX_RT[] = { 3.0615717400899491e+01, 3.7678471784205300e+01, 4.7105508618218913e+01, -// nroots = 16 + 3.7962914575313457e-02, 3.4220015601094766e-01, 9.5355315539086549e-01, @@ -25501,7 +25249,7 @@ static double POLY_LARGEX_RT[] = { 3.3781970488226165e+01, 4.1081666525491201e+01, 5.0777223877537082e+01, -// nroots = 17 + 3.5761858556337386e-02, 3.2230289701540760e-01, 8.9778743824424956e-01, @@ -25519,7 +25267,7 @@ static double POLY_LARGEX_RT[] = { 3.6986065260934993e+01, 4.4511035627908562e+01, 5.4462790440994993e+01, -// nroots = 18 + 3.3802060596144767e-02, 3.0459519206802305e-01, 8.4820747882451009e-01, @@ -25538,7 +25286,7 @@ static double POLY_LARGEX_RT[] = { 4.0224050469543094e+01, 4.7963921373889526e+01, 5.8160844506183068e+01, -// nroots = 19 + 3.2045913128252994e-02, 2.8873407234686432e-01, 8.0383479939549507e-01, @@ -25558,7 +25306,7 @@ static double POLY_LARGEX_RT[] = { 4.3492591618441629e+01, 5.1438070769382129e+01, 6.1870224479037041e+01, -// nroots = 20 + 3.0463239279482524e-02, 2.7444471579285035e-01, 7.6388755844391321e-01, @@ -25579,7 +25327,7 @@ static double POLY_LARGEX_RT[] = { 4.6788846392124967e+01, 5.4931555621020550e+01, 6.5589931990639727e+01, -// nroots = 21 + 2.9029543936387635e-02, 2.6150430708215294e-01, 7.2773338834365031e-01, @@ -25601,7 +25349,7 @@ static double POLY_LARGEX_RT[] = { 5.0110370364086812e+01, 5.8442711638286255e+01, 6.9319101991400871e+01, -// nroots = 22 + 2.7724736591276774e-02, 2.4973028108823533e-01, 6.9485521795227390e-01, @@ -25624,7 +25372,7 @@ static double POLY_LARGEX_RT[] = { 5.3455044504540616e+01, 6.1970091334807094e+01, 7.3056979479728611e+01, -// nroots = 23 + 2.6532183876098379e-02, 2.3897161999933406e-01, 6.6482608325629022e-01, @@ -25648,7 +25396,7 @@ static double POLY_LARGEX_RT[] = { 5.6821018665012517e+01, 6.5512427112270117e+01, 7.6802901160312700e+01, -// nroots = 24 + 2.5437996585689359e-02, 2.2910231649262433e-01, 6.3729027873266875e-01, @@ -25673,7 +25421,7 @@ static double POLY_LARGEX_RT[] = { 6.0206666963057224e+01, 6.9068601975304375e+01, 8.0556280819950402e+01, -// nroots = 25 + 2.4430486164134554e-02, 2.2001639865187669e-01, 6.1194905886035600e-01, @@ -25699,7 +25447,7 @@ static double POLY_LARGEX_RT[] = { 6.3610552160222085e+01, 7.2637626045451725e+01, 8.4316597544701708e+01, -// nroots = 26 + 2.3499745451748166e-02, 2.1162409772850768e-01, 5.8854965565640838e-01, @@ -25726,7 +25474,7 @@ static double POLY_LARGEX_RT[] = { 6.7031396926394294e+01, 7.6218617538242384e+01, 8.8083386135303101e+01, -// nroots = 27 + 2.2637321764490403e-02, 2.0384886358910115e-01, 5.6687674698997592e-01, @@ -25754,7 +25502,7 @@ static double POLY_LARGEX_RT[] = { 7.0468060440696945e+01, 7.9810787215031667e+01, 9.1856229242335857e+01, -// nroots = 28 + 2.1835959421664289e-02, 1.9662501675605398e-01, 5.4674575955457738e-01, @@ -25783,7 +25531,7 @@ static double POLY_LARGEX_RT[] = { 7.3919519173353009e+01, 8.3413425568839060e+01, 9.5634750860588284e+01, -// nroots = 29 + 2.1089395098205156e-02, 1.8989588398975638e-01, 5.2799756150380650e-01, @@ -25813,7 +25561,7 @@ static double POLY_LARGEX_RT[] = { 7.7384850976179521e+01, 8.7025892182318486e+01, 9.9418610907768539e+01, -// nroots = 30 + 2.0392193775236527e-02, 1.8361230503708192e-01, 5.1049421913596571e-01, @@ -25844,7 +25592,7 @@ static double POLY_LARGEX_RT[] = { 8.0863221815671636e+01, 9.0647606826965728e+01, 1.0320750067582173e+02, -// nroots = 31 + 1.9739616193178225e-02, 1.7773142707141706e-01, 4.9411557648940696e-01, @@ -25879,34 +25627,34 @@ static double POLY_LARGEX_RT[] = { }; static double POLY_LARGEX_WW[] = { -// nroots = 1 + 1.0000000000000000e+00, -// nroots = 2 + 9.0824829046386302e-01, 9.1751709536136983e-02, -// nroots = 3 + 8.1765693911205850e-01, 1.7723149208382905e-01, 5.1115688041124931e-03, -// nroots = 4 + 7.4602451535815473e-01, 2.3447981532351803e-01, 1.9270440241576533e-02, 2.2522907675073554e-04, -// nroots = 5 + 6.8928466986403814e-01, 2.7096740596053548e-01, 3.8223161001540572e-02, 1.5161418686244353e-03, 8.6213052614365738e-06, -// nroots = 6 + 6.4332872302566002e-01, 2.9393409609065996e-01, 5.8233375824728303e-02, 4.4067613750663976e-03, 9.6743698451812559e-05, 2.9998543352743358e-07, -// nroots = 7 + 6.0526925362603901e-01, 3.0816667968502726e-01, 7.7300217648506794e-02, @@ -25914,7 +25662,7 @@ static double POLY_LARGEX_WW[] = { 4.0067910752148827e-04, 5.3219826881352609e-06, 9.7363225154967611e-09, -// nroots = 8 + 5.7313704247602426e-01, 3.1667674550189923e-01, 9.4569504708028052e-02, @@ -25923,7 +25671,7 @@ static double POLY_LARGEX_WW[] = { 3.0600064324974545e-05, 2.6189464325736453e-07, 2.9956294463236794e-10, -// nroots = 9 + 5.4556646930857577e-01, 3.2137060778702525e-01, 1.0979326496044525e-01, @@ -25933,7 +25681,7 @@ static double POLY_LARGEX_WW[] = { 2.0431047952739623e-06, 1.1810976957673191e-08, 8.8331775387174107e-12, -// nroots = 10 + 5.2158612689910977e-01, 3.2347866796799990e-01, 1.2301274412795381e-01, @@ -25944,7 +25692,7 @@ static double POLY_LARGEX_WW[] = { 1.2254980519965896e-07, 4.9641247246303573e-10, 2.5156013448758539e-13, -// nroots = 11 + 5.0048719317386992e-01, 3.2381258682735053e-01, 1.3439262285778006e-01, @@ -25956,7 +25704,7 @@ static double POLY_LARGEX_WW[] = { 6.7330283189164226e-09, 1.9682757964692173e-11, 6.9589212957542919e-15, -// nroots = 12 + 4.8174023109328062e-01, 3.2291902573400016e-01, 1.4413872803435665e-01, @@ -25969,7 +25717,7 @@ static double POLY_LARGEX_WW[] = { 3.4373298559297163e-10, 7.4299483055247976e-13, 1.8780387378083912e-16, -// nroots = 13 + 4.6494147126015534e-01, 3.2117309122758919e-01, 1.5245906441260604e-01, @@ -25983,7 +25731,7 @@ static double POLY_LARGEX_WW[] = { 1.6485618886327706e-11, 2.6890952993271460e-14, 4.9613885207872613e-18, -// nroots = 14 + 4.4977725950135311e-01, 3.1883638732261832e-01, 1.5954673202319922e-01, @@ -25998,7 +25746,7 @@ static double POLY_LARGEX_WW[] = { 7.4918020703531324e-13, 9.3835311390007269e-16, 1.2865094877603708e-19, -// nroots = 15 + 4.3599994363115452e-01, 3.1609390641804141e-01, 1.6557367343124368e-01, @@ -26014,7 +25762,7 @@ static double POLY_LARGEX_WW[] = { 3.2481602599447942e-14, 3.1711218899325956e-17, 3.2816140162356828e-21, -// nroots = 16 + 4.2341113976095862e-01, 3.1307798751519689e-01, 1.7068961654416151e-01, @@ -26031,7 +25779,7 @@ static double POLY_LARGEX_WW[] = { 1.3510580447340238e-15, 1.0416899183921723e-18, 8.2492149780365387e-23, -// nroots = 17 + 4.1184987333822709e-01, 3.0988419302971959e-01, 1.7502336271724780e-01, @@ -26049,7 +25797,7 @@ static double POLY_LARGEX_WW[] = { 5.4161094185246469e-17, 3.3362887511570735e-20, 2.0466542596109164e-24, -// nroots = 18 + 4.0118401287804417e-01, 3.0658202679942276e-01, 1.7868499500877333e-01, @@ -26068,7 +25816,7 @@ static double POLY_LARGEX_WW[] = { 2.1005883869494762e-18, 1.0444732401725871e-21, 5.0180752692698952e-26, -// nroots = 19 + 3.9130397408272694e-01, 3.0322229252021565e-01, 1.8176831110517649e-01, @@ -26088,7 +25836,7 @@ static double POLY_LARGEX_WW[] = { 7.9075044204715010e-20, 3.2031736699482299e-23, 1.2172039136849715e-27, -// nroots = 20 + 3.8211801932398098e-01, 2.9984222352714129e-01, 1.8435315834012161e-01, @@ -26109,7 +25857,7 @@ static double POLY_LARGEX_WW[] = { 2.8972188631031838e-21, 9.6409358804016256e-25, 2.9236797477388334e-29, -// nroots = 21 + 3.7354869772403904e-01, 2.9646910879859129e-01, 1.8650753720919128e-01, @@ -26131,7 +25879,7 @@ static double POLY_LARGEX_WW[] = { 1.0356140658899054e-22, 2.8523956917266094e-26, 6.9596835174689164e-31, -// nroots = 22 + 3.6553011371946231e-01, 2.9312288834281841e-01, 1.8828943358993128e-01, @@ -26154,7 +25902,7 @@ static double POLY_LARGEX_WW[] = { 3.6189621414024282e-24, 8.3072697216188933e-28, 1.6430501786349221e-32, -// nroots = 23 + 3.5800580619470224e-01, 2.8981803207491413e-01, 1.8974838445154743e-01, @@ -26178,7 +25926,7 @@ static double POLY_LARGEX_WW[] = { 1.2385719396147015e-25, 2.3844925442657878e-29, 3.8493292540923028e-34, -// nroots = 24 + 3.5092708362373221e-01, 2.8656491398635237e-01, 1.9092680112285854e-01, @@ -26203,7 +25951,7 @@ static double POLY_LARGEX_WW[] = { 4.1581179428373256e-27, 6.7529122862707464e-31, 8.9543109477517401e-36, -// nroots = 25 + 3.4425170398488636e-01, 2.8337082649988776e-01, 1.9186108071620300e-01, @@ -26229,7 +25977,7 @@ static double POLY_LARGEX_WW[] = { 1.3712561517848866e-28, 1.8886829319168770e-32, 2.0692150011539962e-37, -// nroots = 26 + 3.3794281831211437e-01, 2.8024073546098432e-01, 1.9258253664230973e-01, @@ -26256,7 +26004,7 @@ static double POLY_LARGEX_WW[] = { 4.4476138376213146e-30, 5.2211960259687506e-34, 4.7522163234420851e-39, -// nroots = 27 + 3.3196811795916797e-01, 2.7717784627086350e-01, 1.9311817671143119e-01, @@ -26284,7 +26032,7 @@ static double POLY_LARGEX_WW[] = { 1.4203821086453334e-31, 1.4277608134851950e-35, 1.0851136987196605e-40, -// nroots = 28 + 3.2629914080686934e-01, 2.7418403121591522e-01, 1.9349135384672128e-01, @@ -26313,7 +26061,7 @@ static double POLY_LARGEX_WW[] = { 4.4708121318609240e-33, 3.8646806884574510e-37, 2.4643207251964564e-42, -// nroots = 29 + 3.2091070260471899e-01, 2.7126015390759434e-01, 1.9372231080136831e-01, @@ -26343,7 +26091,7 @@ static double POLY_LARGEX_WW[] = { 1.3882300680633443e-34, 1.0361288228040763e-38, 5.5680352918588278e-44, -// nroots = 30 + 3.1578042765949238e-01, 2.6840631685517313e-01, 1.9382863687099960e-01, @@ -26374,7 +26122,7 @@ static double POLY_LARGEX_WW[] = { 4.2558250249436302e-36, 2.7529603514345679e-40, 1.2520351346822822e-45, -// nroots = 31 + 3.1088835901770417e-01, 2.6562205119893828e-01, 1.9382565158599319e-01, @@ -26409,7 +26157,7 @@ static double POLY_LARGEX_WW[] = { }; #ifdef HAVE_QUADMATH_H -#include +//#include #endif #define PIE4 0.78539816339744827900 #define THRESHOLD_ZERO (DBL_EPSILON * 8) @@ -26503,17 +26251,15 @@ void CINTrys_roots(int nroots, double x, double *u, double *w) err = segment_solve(nroots, x, 0., u, w, 50, CINTqrys_jacobi, CINTqrys_laguerre); } if (err) { - fprintf(stderr, "rys_roots fails: nroots=%d x=%g\n", - nroots, x); + //fprintf(stderr, "rys_roots fails: nroots=%d x=%g\n", + // nroots, x); #ifndef KEEP_GOING exit(err); #endif } } -/* - * lower is the lower bound of the sr integral - */ + static int segment_solve1(int n, double x, double lower, double *u, double *w, double lower_bp1, double lower_bp2, double breakpoint, QuadratureFunction fn1, QuadratureFunction fn2, QuadratureFunction fn3) @@ -26614,7 +26360,7 @@ void CINTsr_rys_roots(int nroots, double x, double lower, double *u, double *w) err = segment_solve1(nroots, x, lower, u, w, 0.5, 1., 60, CINTlrys_jacobi, CINTlrys_laguerre, CINTqrys_jacobi); break; case 8: case 9: case 10: - //CINTqrys_jacobi(nroots, x, lower, u, w); + err = segment_solve1(nroots, x, lower, u, w, 0.15, 1., 60, CINTqrys_jacobi, CINTqrys_laguerre, CINTqrys_jacobi); break; case 11: case 12: @@ -26642,14 +26388,14 @@ void CINTsr_rys_roots(int nroots, double x, double lower, double *u, double *w) err = segment_solve1(nroots, x, lower, u, w, 0.25, 0.35, 60, CINTqrys_jacobi, CINTqrys_laguerre, CINTqrys_jacobi); break; default: - fprintf(stderr, "libcint SR-rys_roots does not support nroots=%d\n", nroots); + //fprintf(stderr, "libcint SR-rys_roots does not support nroots=%d\n", nroots); #ifndef KEEP_GOING exit(1); #endif } if (err) { - fprintf(stderr, "sr_rys_roots fails: nroots=%d x=%.15g lower=%.15g\n", - nroots, x, lower); + //fprintf(stderr, "sr_rys_roots fails: nroots=%d x=%.15g lower=%.15g\n", + // nroots, x, lower); #ifndef KEEP_GOING exit(err); #endif @@ -28041,7 +27787,7 @@ static int R_dsmit(double *cs, double *fmt_ints, int n) fac = -fmt_ints[1] / fmt_ints[0]; tmp = fmt_ints[2] + fac * fmt_ints[1]; if (tmp <= 0) { - fprintf(stderr, "libcint::rys_roots negative value in sqrt for roots %d (j=1)\n", n-1); + //fprintf(stderr, "libcint::rys_roots negative value in sqrt for roots %d (j=1)\n", n-1); SET_ZERO(cs, n, 1); return 1; } @@ -28067,12 +27813,12 @@ static int R_dsmit(double *cs, double *fmt_ints, int n) } if (fac <= 0) { - // set rest coefficients to 0 + SET_ZERO(cs, n, j); if (fac == 0) { return 0; } - fprintf(stderr, "libcint::rys_roots negative value in sqrt for roots %d (j=%d)\n", n-1, j); + //fprintf(stderr, "libcint::rys_roots negative value in sqrt for roots %d (j=%d)\n", n-1, j); return j; } fac = 1 / sqrt(fac); @@ -28084,10 +27830,7 @@ static int R_dsmit(double *cs, double *fmt_ints, int n) return 0; } -/* - * Using RDK algorithm (based on Schmidt orthogonalization to search rys roots - * and weights - */ + static int _rdk_rys_roots(int nroots, double *fmt_ints, double *roots, double *weights) { @@ -28098,7 +27841,7 @@ static int _rdk_rys_roots(int nroots, double *fmt_ints, double *a; double root, poly, dum; - // to avoid numerical instability for very small fmt integrals + if (fmt_ints[0] == 0) { for (k = 0; k < nroots; ++k) { roots[k] = 0; @@ -28123,10 +27866,10 @@ static int _rdk_rys_roots(int nroots, double *fmt_ints, for (k = 0; k < nroots; ++k) { root = rt[k]; - // When singularity was caught in R_dsmit, they are typically - // caused by high order Rys polynomials. We assume the contributions - // from these high order Rys polynomials are negligible. Only the - // roots obtained from lower polynomials are used. + + + + if (root == 1) { roots[k] = 0; weights[k] = 0; @@ -28137,7 +27880,7 @@ static int _rdk_rys_roots(int nroots, double *fmt_ints, for (j = 1; j < nroots; ++j) { order = j; a = cs + j * nroots1; - // poly = poly_value1(cs[:order+1,j], order, root); + POLYNOMIAL_VALUE1(poly, a, order, root); dum += poly * poly; } @@ -28158,19 +27901,16 @@ int CINTrys_schmidt(int nroots, double x, double lower, double *roots, double *w return _rdk_rys_roots(nroots, fmt_ints, roots, weights); } -/* - ****************************************************** - * 80 bit double - */ + #ifdef HAVE_SQRTL #define SQRTL sqrtl #else static long double c99_sqrtl(long double x) { long double z = sqrt(x); -// ref. Babylonian method -// http://en.wikipedia.org/wiki/Methods_of_computing_square_roots -// An extra update should be enough due to the quadratic convergence + + + return (z*z + x)/(z * 2); } #define SQRTL c99_sqrtl @@ -28179,8 +27919,8 @@ static long double c99_sqrtl(long double x) #ifdef HAVE_EXPL #define EXPL expl #else -// Does it need to swith to 128 bit expl algorithm? -// ref https://github.com/JuliaLang/openlibm/ld128/e_expl.c + + static long double c99_expl(long double x) { return exp(x); @@ -28197,15 +27937,26 @@ static int R_lsmit(long double *cs, long double *fmt_ints, int n) fac = -fmt_ints[1] / fmt_ints[0]; tmp = fmt_ints[2] + fac * fmt_ints[1]; if (tmp <= 0) { - fprintf(stderr, "libcint::rys_roots negative value in sqrtl for roots %d (j=1)\n", n-1); + //fprintf(stderr, "libcint::rys_roots negative value in sqrtl for roots %d (j=1)\n", n-1); SET_ZERO(cs, n, 1); return 1; } + + + //cs[0+0*n] = 1 / SQRTL(fmt_ints[0]); + //p = 1 / sqrt(tmp); + tmp = 1 / sqrt(tmp); + cs[0+0*n] = 1 / sqrt(fmt_ints[0]); + cs[0+1*n] = fac *tmp; + cs[1+1*n] = tmp; + /* tmp = 1 / SQRTL(tmp); cs[0+0*n] = 1 / SQRTL(fmt_ints[0]); cs[0+1*n] = fac * tmp; cs[1+1*n] = tmp; + */ + for (j = 2; j < n; ++j) { for (k = 0; k < j; ++k) { v[k] = 0; @@ -28223,19 +27974,21 @@ static int R_lsmit(long double *cs, long double *fmt_ints, int n) } if (fac <= 0) { - // set rest coefficients to 0 + SET_ZERO(cs, n, j); if (fac == 0) { return 0; } - fprintf(stderr, "libcint::rys_roots negative value in sqrtl for roots %d (j=%d)\n", n-1, j); + //fprintf(stderr, "libcint::rys_roots negative value in sqrtl for roots %d (j=%d)\n", n-1, j); return j; } - fac = 1 / SQRTL(fac); + //fac = 1 / SQRTL(fac); + fac = 1 / sqrt(fac); cs[j + j * n] = fac; for (k = 0; k < j; ++k) { cs[k + j * n] = fac * v[k]; } + } return 0; } @@ -28297,7 +28050,7 @@ int CINTlrys_schmidt(int nroots, double x, double lower, double *roots, double * for (j = 1; j < nroots; ++j) { order = j; a = cs + j * nroots1; - // poly = poly_value1(cs[:order+1,j], order, root); + POLYNOMIAL_VALUE1(poly, a, order, root); dum += poly * poly; } @@ -28308,126 +28061,9 @@ int CINTlrys_schmidt(int nroots, double x, double lower, double *roots, double * } #ifdef HAVE_QUADMATH_H -static int R_qsmit(__float128 *cs, __float128 *fmt_ints, int n) -{ - int i, j, k; - __float128 fac, dot, tmp; - __float128 v[MXRYSROOTS]; - - fac = -fmt_ints[1] / fmt_ints[0]; - tmp = fmt_ints[2] + fac * fmt_ints[1]; - if (tmp <= 0) { - fprintf(stderr, "libcint::rys_roots negative value in sqrtq for roots %d (j=1)\n", n-1); - SET_ZERO(cs, n, 1); - return 1; - } - //tmp = 1 / sqrtq(tmp); - //cs[0+0*n] = 1 / sqrtq(fmt_ints[0]); - tmp = 1 / sqrt(tmp); - cs[0+0*n] = 1 / sqrt(fmt_ints[0]); - cs[0+1*n] = fac * tmp; - cs[1+1*n] = tmp; - for (j = 2; j < n; ++j) { - for (k = 0; k < j; ++k) { - v[k] = 0; - } - fac = fmt_ints[j + j]; - for (k = 0; k < j; ++k) { - dot = 0; - for (i = 0; i <= k; ++i) { - dot += cs[i + k * n] * fmt_ints[i+j]; - } - for (i = 0; i <= k; ++i) { - v[i] -= dot * cs[i + k * n]; - } - fac -= dot * dot; - } - - if (fac <= 0) { - // set rest coefficients to 0 - SET_ZERO(cs, n, j); - if (fac == 0) { - return 0; - } - fprintf(stderr, "libcint::rys_roots negative value in sqrtq for roots %d (j=%d)\n", n-1, j); - return j; - } - //fac = 1.q / sqrtq(fac); - fac = 1.q / sqrt(fac); - cs[j + j * n] = fac; - for (k = 0; k < j; ++k) { - cs[k + j * n] = fac * v[k]; - } - } - return 0; -} - -int CINTqrys_schmidt(int nroots, double x, double lower, double *roots, double *weights) -{ - int i, k, j, order, error; - int nroots1 = nroots + 1; - __float128 fmt_ints[MXRYSROOTS * 2 + MXRYSROOTS * MXRYSROOTS]; - __float128 *qcs = fmt_ints + nroots1 * 2; - double rt[MXRYSROOTS + MXRYSROOTS * MXRYSROOTS]; - double *cs = rt + nroots; - double *a; - double root, poly, dum, dum0; - - if (lower == 0) { - qgamma_inc_like(fmt_ints, x, nroots*2); - } else { - fmt_qerfc_like(fmt_ints, x, lower, nroots*2); - } - - if (fmt_ints[0] == 0) { - for (k = 0; k < nroots; ++k) { - roots[k] = 0; - weights[k] = 0; - } - return 0; - } - - if (nroots == 1) { - rt[0] = fmt_ints[1] / fmt_ints[0]; - } else { - error = R_qsmit(qcs, fmt_ints, nroots1); - if (error) { - return error; - } - for (k = 1; k < nroots1; k++) { - for (i = 0; i <= k; i++) { - cs[k * nroots1 + i] = qcs[k * nroots1 + i]; - } - } - error = _CINT_polynomial_roots(rt, cs, nroots); - if (error) { - return error; - } - } - dum0 = 1 / fmt_ints[0]; - for (k = 0; k < nroots; ++k) { - root = rt[k]; - if (root == 1) { - roots[k] = 0; - weights[k] = 0; - continue; - } - dum = dum0; - for (j = 1; j < nroots; ++j) { - order = j; - a = cs + j * nroots1; - // poly = poly_value1(cs[:order+1,j], order, root); - POLYNOMIAL_VALUE1(poly, a, order, root); - dum += poly * poly; - } - roots[k] = root / (1 - root); - weights[k] = 1 / dum; - } - return 0; -} #endif @@ -28452,8 +28088,14 @@ int GTOmax_shell_dim(const int *ao_loc, const int *shls_slice, int ncenter) } return di; } + +#ifdef __cplusplus +int GTOmax_cache_size(int (*intor)(...), int *shls_slice, int ncenter, + int *atm, int natm, int *bas, int nbas, double *env) +#else int GTOmax_cache_size(int (*intor)(), int *shls_slice, int ncenter, int *atm, int natm, int *bas, int nbas, double *env) +#endif { int i, n; int i0 = shls_slice[0]; @@ -28476,10 +28118,18 @@ int GTOmax_cache_size(int (*intor)(), int *shls_slice, int ncenter, } +#ifdef __cplusplus +void GTOnr2e_fill_s1(int (*intor)(...), int (*fprescreen)(...), + double *eri, double *buf, int comp, int ishp, int jshp, + int *shls_slice, int *ao_loc, CINTOpt *cintopt, + int *atm, int natm, int *bas, int nbas, double *env) + +#else void GTOnr2e_fill_s1(int (*intor)(), int (*fprescreen)(), double *eri, double *buf, int comp, int ishp, int jshp, int *shls_slice, int *ao_loc, CINTOpt *cintopt, int *atm, int natm, int *bas, int nbas, double *env) +#endif { int ish0 = shls_slice[0]; int ish1 = shls_slice[1]; @@ -28561,10 +28211,17 @@ void GTOnr2e_fill_s1(int (*intor)(), int (*fprescreen)(), } } } +#ifdef __cplusplus +void GTOnr2e_fill_s2ij(int (*intor)(...), int (*fprescreen)(...), + double *eri, double *buf, int comp, int ishp, int jshp, + int *shls_slice, int *ao_loc, CINTOpt *cintopt, + int *atm, int natm, int *bas, int nbas, double *env) +#else void GTOnr2e_fill_s2ij(int (*intor)(), int (*fprescreen)(), double *eri, double *buf, int comp, int ishp, int jshp, int *shls_slice, int *ao_loc, CINTOpt *cintopt, int *atm, int natm, int *bas, int nbas, double *env) +#endif { if (ishp < jshp) { return; @@ -28674,10 +28331,17 @@ void GTOnr2e_fill_s2ij(int (*intor)(), int (*fprescreen)(), } } } +#ifdef __cplusplus +void GTOnr2e_fill_s2kl(int (*intor)(...), int (*fprescreen)(...), + double *eri, double *buf, int comp, int ishp, int jshp, + int *shls_slice, int *ao_loc, CINTOpt *cintopt, + int *atm, int natm, int *bas, int nbas, double *env) +#else void GTOnr2e_fill_s2kl(int (*intor)(), int (*fprescreen)(), double *eri, double *buf, int comp, int ishp, int jshp, int *shls_slice, int *ao_loc, CINTOpt *cintopt, int *atm, int natm, int *bas, int nbas, double *env) +#endif { int ish0 = shls_slice[0]; int ish1 = shls_slice[1]; @@ -28783,10 +28447,17 @@ void GTOnr2e_fill_s2kl(int (*intor)(), int (*fprescreen)(), } } } +#ifdef __cplusplus +void GTOnr2e_fill_s4(int (*intor)(...), int (*fprescreen)(...), + double *eri, double *buf, int comp, int ishp, int jshp, + int *shls_slice, int *ao_loc, CINTOpt *cintopt, + int *atm, int natm, int *bas, int nbas, double *env) +#else void GTOnr2e_fill_s4(int (*intor)(), int (*fprescreen)(), double *eri, double *buf, int comp, int ishp, int jshp, int *shls_slice, int *ao_loc, CINTOpt *cintopt, int *atm, int natm, int *bas, int nbas, double *env) +#endif { if (ishp < jshp) { return; @@ -28937,15 +28608,23 @@ void GTOnr2e_fill_s4(int (*intor)(), int (*fprescreen)(), } } } + static int no_prescreen() { return 1; } +#ifdef __cplusplus +void GTOnr2e_fill_drv(int (*intor)(...), void (*fill)(...), int (*fprescreen)(...), + double *eri, int comp, + int *shls_slice, int *ao_loc, CINTOpt *cintopt, + int *atm, int natm, int *bas, int nbas, double *env) +#else void GTOnr2e_fill_drv(int (*intor)(), void (*fill)(), int (*fprescreen)(), double *eri, int comp, int *shls_slice, int *ao_loc, CINTOpt *cintopt, int *atm, int natm, int *bas, int nbas, double *env) +#endif { if (fprescreen == NULL) { fprescreen = no_prescreen; @@ -28964,7 +28643,11 @@ void GTOnr2e_fill_drv(int (*intor)(), void (*fill)(), int (*fprescreen)(), #pragma omp parallel { int ij, i, j; + #ifdef __cplusplus + double *buf = new double[2048]; + #else double *buf = malloc(sizeof(double) * (di*di*di*di*comp + cache_size)); + #endif #pragma omp for nowait schedule(dynamic) for (ij = 0; ij < nish*njsh; ij++) { i = ij / njsh; @@ -28972,11 +28655,13 @@ void GTOnr2e_fill_drv(int (*intor)(), void (*fill)(), int (*fprescreen)(), (*fill)(intor, fprescreen, eri, buf, comp, i, j, shls_slice, ao_loc, cintopt, atm, natm, bas, nbas, env); } - free(buf); + //free(buf); } } + + #define PLAIN 0 #define HERMITIAN 1 #define ANTIHERMI 2 @@ -29005,12 +28690,16 @@ void NPdsymm_triu(int n, double *mat, int hermi) } -/* - * mat(naoi,naoj,comp) in F-order - */ + +#ifdef __cplusplus +void GTOint2c(int (*intor)(...), double *mat, int comp, int hermi, + int *shls_slice, int *ao_loc, CINTOpt *opt, + int *atm, int natm, int *bas, int nbas, double *env) +#else void GTOint2c(int (*intor)(), double *mat, int comp, int hermi, int *shls_slice, int *ao_loc, CINTOpt *opt, int *atm, int natm, int *bas, int nbas, double *env) +#endif { const int ish0 = shls_slice[0]; const int ish1 = shls_slice[1]; @@ -29024,16 +28713,20 @@ void GTOint2c(int (*intor)(), double *mat, int comp, int hermi, atm, natm, bas, nbas, env); #pragma omp parallel { - int dims[] = {naoi, naoj}; + int dims[] = {(int)naoi, (int)naoj}; int ish, jsh, ij, i0, j0; int shls[2]; + #ifdef __cplusplus + double *cache = new double[1024]; + #else double *cache = malloc(sizeof(double) * cache_size); + #endif #pragma omp for schedule(dynamic, 4) for (ij = 0; ij < nish*njsh; ij++) { ish = ij / njsh; jsh = ij % njsh; if (hermi != PLAIN && ish > jsh) { - // fill up only upper triangle of F-array + continue; } @@ -29046,9 +28739,9 @@ void GTOint2c(int (*intor)(), double *mat, int comp, int hermi, (*intor)(mat+j0*naoi+i0, dims, shls, atm, natm, bas, nbas, env, opt, cache); } - free(cache); + //free(cache); } - if (hermi != PLAIN) { // lower triangle of F-array + if (hermi != PLAIN) { int ic; for (ic = 0; ic < comp; ic++) { NPdsymm_triu(naoi, mat+ic*naoi*naoi, hermi); @@ -29058,3 +28751,6 @@ void GTOint2c(int (*intor)(), double *mat, int comp, int hermi, +#ifdef __cplusplus +} +#endif From a5fc8f5015d1d0a78e24c55ec5b1ae1f10f738a9 Mon Sep 17 00:00:00 2001 From: alexandermath Date: Mon, 25 Sep 2023 09:26:55 +0000 Subject: [PATCH 07/27] work on integrals. --- pyscf_ipu/electron_repulsion/grad/_libcint.c | 58 ++++++++++++++++---- pyscf_ipu/electron_repulsion/grad/libcint.py | 15 ++--- pyscf_ipu/electron_repulsion/grad/libcint.sh | 2 +- 3 files changed, 52 insertions(+), 23 deletions(-) diff --git a/pyscf_ipu/electron_repulsion/grad/_libcint.c b/pyscf_ipu/electron_repulsion/grad/_libcint.c index 61966ea..563d6d5 100644 --- a/pyscf_ipu/electron_repulsion/grad/_libcint.c +++ b/pyscf_ipu/electron_repulsion/grad/_libcint.c @@ -1,3 +1,4 @@ +// Copyright (c) 2023 Graphcore Ltd. All rights reserved. #ifdef __cplusplus extern "C" { @@ -8,8 +9,6 @@ extern "C" { #include - - #define CINT_VERSION 6.0.0 #define CINT_SOVERSION @cint_SOVERSION @@ -824,8 +823,41 @@ FINT CINT1e_loop(double *gctr, CINTEnvVars *envs, double *cache, FINT int1e_type MALLOC_INSTACK(log_maxci, i_prim+j_prim); MALLOC_INSTACK(pdata_base, i_prim*j_prim); log_maxcj = log_maxci + i_prim; + + + //#ifdef __cplusplus + //void CINTOpt_log_max_pgto_coeff(double *log_maxc, double *coeff, FINT nprim, FINT nctr); + /*FINT __i, __ip; + double maxc; + for (__ip = 0; __ip < i_prim; __ip++) { + maxc = 0; + for (__i = 0; __i < i_ctr; __i++) { + maxc = MAX(maxc, fabs(ci[__i*i_prim+__ip])); + } + log_maxci[__ip] = approx_log(maxc); + }*/ + + /*for (__ip = 0; __ip < j_prim; __ip++) { + maxc = 0; + for (__i = 0; __i < j_ctr; __i++) { + maxc = MAX(maxc, fabs(cj[__i*j_prim+__ip])); + } + log_maxcj[__ip] = approx_log(maxc); + }*/ + + //CINTOpt_log_max_pgto_coeff(log_maxcj, cj, j_prim, j_ctr); + + //#else + + //#endif + CINTOpt_log_max_pgto_coeff(log_maxci, ci, i_prim, i_ctr); CINTOpt_log_max_pgto_coeff(log_maxcj, cj, j_prim, j_ctr); + + + + + if (CINTset_pairdata(pdata_base, ai, aj, envs->ri, envs->rj, log_maxci, log_maxcj, envs->li_ceil, envs->lj_ceil, i_prim, j_prim, SQUARE(envs->rirj), expcutoff, env)) { @@ -8277,13 +8309,13 @@ int CINTsr_rys_polyfits(int nroots, double x, double lower, double *u, double *w int CINTrys_schmidt(int nroots, double x, double lower, double *roots, double *weights); int CINTlrys_schmidt(int nroots, double x, double lower, double *roots, double *weights); int CINTrys_laguerre(int n, double x, double lower, double *roots, double *weights); -int CINTlrys_laguerre(int n, double x, double lower, double *roots, double *weights) {}; -int CINTrys_jacobi(int n, double x, double lower, double *roots, double *weights){} -int CINTlrys_jacobi(int n, double x, double lower, double *roots, double *weights){} +int CINTlrys_laguerre(int n, double x, double lower, double *roots, double *weights) {return 0; }; +int CINTrys_jacobi(int n, double x, double lower, double *roots, double *weights){ return 0; } +int CINTlrys_jacobi(int n, double x, double lower, double *roots, double *weights){ return 0; } #ifdef HAVE_QUADMATH_H -int CINTqrys_schmidt(int nroots, double x, double lower, double *roots, double *weights) {}; -int CINTqrys_laguerre(int n, double x, double lower, double *roots, double *weights){}; -int CINTqrys_jacobi(int n, double x, double lower, double *roots, double *weights){}; +int CINTqrys_schmidt(int nroots, double x, double lower, double *roots, double *weights) {return 0; }; +int CINTqrys_laguerre(int n, double x, double lower, double *roots, double *weights){return 0;}; +int CINTqrys_jacobi(int n, double x, double lower, double *roots, double *weights){return 0; }; #else #define CINTqrys_schmidt CINTlrys_schmidt #define CINTqrys_laguerre CINTlrys_laguerre @@ -26175,7 +26207,7 @@ typedef int QuadratureFunction(int n, double x, double lower, double *roots, dou #define CINTqrys_jacobi CINTlrys_jacobi #endif -int _CINT_polynomial_roots(double *roots, double *cs, int nroots){} +int _CINT_polynomial_roots(double *roots, double *cs, int nroots){return 0;} static int segment_solve(int n, double x, double lower, double *u, double *w, double breakpoint, QuadratureFunction fn1, QuadratureFunction fn2) @@ -28070,8 +28102,8 @@ int CINTlrys_schmidt(int nroots, double x, double lower, double *roots, double * -#define MAX(I,J) ((I) > (J) ? (I) : (J)) -#define MIN(I,J) ((I) < (J) ? (I) : (J)) +//#define MAX(I,J) ((I) > (J) ? (I) : (J)) +//#define MIN(I,J) ((I) < (J) ? (I) : (J)) int GTOmax_shell_dim(const int *ao_loc, const int *shls_slice, int ncenter) { @@ -28627,7 +28659,11 @@ void GTOnr2e_fill_drv(int (*intor)(), void (*fill)(), int (*fprescreen)(), #endif { if (fprescreen == NULL) { + #ifdef __cplusplus + fprescreen = (int (*)(...))no_prescreen; + #else fprescreen = no_prescreen; + #endif } const int ish0 = shls_slice[0]; diff --git a/pyscf_ipu/electron_repulsion/grad/libcint.py b/pyscf_ipu/electron_repulsion/grad/libcint.py index c035440..ed42d7c 100644 --- a/pyscf_ipu/electron_repulsion/grad/libcint.py +++ b/pyscf_ipu/electron_repulsion/grad/libcint.py @@ -1,3 +1,4 @@ +# Copyright (c) 2023 Graphcore Ltd. All rights reserved. import pyscf import numpy as np import ctypes @@ -53,6 +54,7 @@ def getints2c(intor_name, N, atm, bas, env, shls_slice=None, comp=1, hermi=0, cintopt = None fn = getattr(libcgto, drv_name) + print(intor_name) fn(getattr(libcgto, intor_name), mat.ctypes.data_as(ctypes.c_void_p), ctypes.c_int(comp), ctypes.c_int(hermi), (ctypes.c_int*4)(*(shls_slice[:4])), @@ -85,7 +87,7 @@ def intor1e(self, intor, N, comp=None, hermi=0, aosym='s1', out=None, shls_slice print(np.max(np.abs(truth-us))) assert np.allclose(truth, us) -print("one electron backward ") +print("\none electron backward ") truth = - mol.intor('int1e_ipovlp', comp=3) us = -intor1e(mol,'int1e_ipovlp', N, comp=3) print(np.max(np.abs(truth-us))) @@ -109,6 +111,7 @@ def intor1e(self, intor, N, comp=None, hermi=0, aosym='s1', out=None, shls_slice def getints4c(intor_name, atm, bas, env, N, shls_slice=None, comp=1, aosym='s1', ao_loc=None, cintopt=None, out=None): + print(intor_name) c_atm = atm.ctypes.data_as(ctypes.c_void_p) c_bas = bas.ctypes.data_as(ctypes.c_void_p) c_env = env.ctypes.data_as(ctypes.c_void_p) @@ -141,7 +144,6 @@ def intor(self, intor, N, comp=None, hermi=0, aosym='s1', out=None, shls_slice=N truth = mol.intor("int2e_sph") us = intor(mol, "int2e_sph", N, 1) -print(truth.shape, us.shape) print(np.max(np.abs(truth-us))) assert np.allclose(truth, us ) @@ -151,18 +153,9 @@ def intor(self, intor, N, comp=None, hermi=0, aosym='s1', out=None, shls_slice=N print(np.max(np.abs(truth-us))) assert np.allclose(truth, us ) - print("PASSED") - - - - -exit() - -input() - from functools import partial import os.path as osp import jax diff --git a/pyscf_ipu/electron_repulsion/grad/libcint.sh b/pyscf_ipu/electron_repulsion/grad/libcint.sh index b8c24c7..32ee3b9 100755 --- a/pyscf_ipu/electron_repulsion/grad/libcint.sh +++ b/pyscf_ipu/electron_repulsion/grad/libcint.sh @@ -4,4 +4,4 @@ rm libcint.so cc _libcint.c -shared -fpic -o libcint.so -lpoplar -lpoputil -fpermissive echo "Done compiling. Calling C code from python. " -python libcint.py +XLA_IPU_PLATFORM_DEVICE_COUNT=1 TF_POPLAR_FLAGS=--show_progress_bar=true python libcint.py From 9fc56f02b0fa93323009519d6846dc2ae7f3d37a Mon Sep 17 00:00:00 2001 From: alexandermath Date: Mon, 25 Sep 2023 09:28:47 +0000 Subject: [PATCH 08/27] compile script for cpp compile; both c++ and c compiles. --- pyscf_ipu/electron_repulsion/grad/cpp_libcint.sh | 9 +++++++++ 1 file changed, 9 insertions(+) create mode 100755 pyscf_ipu/electron_repulsion/grad/cpp_libcint.sh diff --git a/pyscf_ipu/electron_repulsion/grad/cpp_libcint.sh b/pyscf_ipu/electron_repulsion/grad/cpp_libcint.sh new file mode 100755 index 0000000..a427003 --- /dev/null +++ b/pyscf_ipu/electron_repulsion/grad/cpp_libcint.sh @@ -0,0 +1,9 @@ +clear +rm libcint.so + +echo "Compiling with C++" +g++ _libcint.c -shared -fpic -fpermissive -w -o libcint.so -lpoplar -lpoputil +echo "Done compiling. Calling C code from python. " + + +XLA_IPU_PLATFORM_DEVICE_COUNT=1 TF_POPLAR_FLAGS=--show_progress_bar=true python libcint.py From 8b8b93100ce393cf240b0b2893271d310bbc6dfc Mon Sep 17 00:00:00 2001 From: alexandermath Date: Mon, 25 Sep 2023 10:58:00 +0000 Subject: [PATCH 09/27] Adding support for float32 through #define dtype float/double. --- pyscf_ipu/electron_repulsion/grad/_libcint.c | 5557 +++++++++--------- pyscf_ipu/electron_repulsion/grad/libcint.py | 53 +- 2 files changed, 2819 insertions(+), 2791 deletions(-) diff --git a/pyscf_ipu/electron_repulsion/grad/_libcint.c b/pyscf_ipu/electron_repulsion/grad/_libcint.c index 563d6d5..e09f438 100644 --- a/pyscf_ipu/electron_repulsion/grad/_libcint.c +++ b/pyscf_ipu/electron_repulsion/grad/_libcint.c @@ -8,6 +8,7 @@ extern "C" { #include #include +#define dtype float #define CINT_VERSION 6.0.0 #define CINT_SOVERSION @cint_SOVERSION @@ -141,16 +142,16 @@ extern "C" { #if !defined HAVE_DEFINED_CINTOPT_H #define HAVE_DEFINED_CINTOPT_H typedef struct { - double rij[3]; - double eij; - double cceij; + dtype rij[3]; + dtype eij; + dtype cceij; } PairData; typedef struct { FINT **index_xyz_array; FINT **non0ctr; FINT **sortedidx; FINT nbas; - double **log_max_coeff; + dtype **log_max_coeff; PairData **pairdata; } CINTOpt; @@ -159,7 +160,7 @@ typedef struct { typedef struct { FINT *atm; FINT *bas; - double *env; + dtype *env; FINT *shls; FINT natm; FINT nbas; @@ -196,19 +197,19 @@ typedef struct { FINT g2d_ijmax; FINT g2d_klmax; - double common_factor; - double expcutoff; - double rirj[3]; - double rkrl[3]; - double *rx_in_rijrx; - double *rx_in_rklrx; + dtype common_factor; + dtype expcutoff; + dtype rirj[3]; + dtype rkrl[3]; + dtype *rx_in_rijrx; + dtype *rx_in_rklrx; - double *ri; - double *rj; - double *rk; + dtype *ri; + dtype *rj; + dtype *rk; - union {double *rl; double *grids;}; + union {dtype *rl; dtype *grids;}; #ifdef __cplusplus FINT (*f_g0_2e)(...); @@ -226,13 +227,13 @@ typedef struct { int *idx; - double ai[1]; - double aj[1]; - double ak[1]; - double al[1]; - double fac[1]; - double rij[3]; - double rkl[3]; + dtype ai[1]; + dtype aj[1]; + dtype ak[1]; + dtype al[1]; + dtype fac[1]; + dtype rij[3]; + dtype rkl[3]; } CINTEnvVars; #endif @@ -257,45 +258,45 @@ void CINTshells_cart_offset(FINT ao_loc[], const FINT *bas, const FINT nbas); void CINTshells_spheric_offset(FINT ao_loc[], const FINT *bas, const FINT nbas); void CINTshells_spinor_offset(FINT ao_loc[], const FINT *bas, const FINT nbas); -double *CINTc2s_bra_sph(double *sph, FINT nket, double *cart, FINT l); -double *CINTc2s_ket_sph(double *sph, FINT nket, double *cart, FINT l); -double *CINTc2s_ket_sph1(double *sph, double *cart, FINT lds, FINT ldc, FINT l); +dtype *CINTc2s_bra_sph(dtype *sph, FINT nket, dtype *cart, FINT l); +dtype *CINTc2s_ket_sph(dtype *sph, FINT nket, dtype *cart, FINT l); +dtype *CINTc2s_ket_sph1(dtype *sph, dtype *cart, FINT lds, FINT ldc, FINT l); -double CINTgto_norm(FINT n, double a); +dtype CINTgto_norm(FINT n, dtype a); void CINTinit_2e_optimizer(CINTOpt **opt, FINT *atm, FINT natm, - FINT *bas, FINT nbas, double *env){}; + FINT *bas, FINT nbas, dtype *env){}; void CINTinit_optimizer(CINTOpt **opt, FINT *atm, FINT natm, - FINT *bas, FINT nbas, double *env); + FINT *bas, FINT nbas, dtype *env); void CINTdel_2e_optimizer(CINTOpt **opt); void CINTdel_optimizer(CINTOpt **opt); -FINT cint2e_cart(double *opijkl, FINT *shls, - FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, +FINT cint2e_cart(dtype *opijkl, FINT *shls, + FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt); void cint2e_cart_optimizer(CINTOpt **opt, FINT *atm, FINT natm, - FINT *bas, FINT nbas, double *env); -FINT cint2e_sph(double *opijkl, FINT *shls, - FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, + FINT *bas, FINT nbas, dtype *env); +FINT cint2e_sph(dtype *opijkl, FINT *shls, + FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt); void cint2e_sph_optimizer(CINTOpt **opt, FINT *atm, FINT natm, - FINT *bas, FINT nbas, double *env); -FINT cint2e(double *opijkl, FINT *shls, - FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, + FINT *bas, FINT nbas, dtype *env); +FINT cint2e(dtype *opijkl, FINT *shls, + FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt); void cint2e_optimizer(CINTOpt **opt, FINT *atm, FINT natm, - FINT *bas, FINT nbas, double *env); + FINT *bas, FINT nbas, dtype *env); #ifndef __cplusplus //#include -void CINTc2s_ket_spinor_sf1(double *gspa, double *gspb, double *gcart, +void CINTc2s_ket_spinor_sf1(dtype *gspa, dtype *gspb, dtype *gcart, FINT lds, FINT ldc, FINT nctr, FINT l, FINT kappa); -void CINTc2s_iket_spinor_sf1(double *gspa, double *gspb, double *gcart, +void CINTc2s_iket_spinor_sf1(dtype *gspa, dtype *gspb, dtype *gcart, FINT lds, FINT ldc, FINT nctr, FINT l, FINT kappa); -void CINTc2s_ket_spinor_si1(double *gspa, double *gspb, double *gcart, +void CINTc2s_ket_spinor_si1(dtype *gspa, dtype *gspb, dtype *gcart, FINT lds, FINT ldc, FINT nctr, FINT l, FINT kappa); -void CINTc2s_iket_spinor_si1(double *gspa, double *gspb, double *gcart, +void CINTc2s_iket_spinor_si1(dtype *gspa, dtype *gspb, dtype *gcart, FINT lds, FINT ldc, FINT nctr, FINT l, FINT kappa); #endif @@ -362,55 +363,55 @@ void CINTcart_comp(FINT *nx, FINT *ny, FINT *nz, const FINT lmax); #define MAX_PGTO_FOR_PAIRDATA 2048 void CINTinit_2e_optimizer(CINTOpt **opt, FINT *atm, FINT natm, - FINT *bas, FINT nbas, double *env); + FINT *bas, FINT nbas, dtype *env); void CINTinit_optimizer(CINTOpt **opt, FINT *atm, FINT natm, - FINT *bas, FINT nbas, double *env); + FINT *bas, FINT nbas, dtype *env); void CINTdel_2e_optimizer(CINTOpt **opt); void CINTdel_optimizer(CINTOpt **opt); void CINTdel_pairdata_optimizer(CINTOpt *cintopt); -void CINTOpt_log_max_pgto_coeff(double *log_maxc, double *coeff, FINT nprim, FINT nctr); -void CINTOpt_log_max_pgto_coeff(double *log_maxc, double *coeff, FINT nprim, FINT nctr); +void CINTOpt_log_max_pgto_coeff(dtype *log_maxc, dtype *coeff, FINT nprim, FINT nctr); +void CINTOpt_log_max_pgto_coeff(dtype *log_maxc, dtype *coeff, FINT nprim, FINT nctr); void CINTOpt_set_log_maxc(CINTOpt *opt, FINT *atm, FINT natm, - FINT *bas, FINT nbas, double *env); + FINT *bas, FINT nbas, dtype *env); void CINTOpt_setij(CINTOpt *opt, FINT *ng, - FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env); -void CINTOpt_non0coeff_byshell(FINT *sortedidx, FINT *non0ctr, double *ci, + FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env); +void CINTOpt_non0coeff_byshell(FINT *sortedidx, FINT *non0ctr, dtype *ci, FINT iprim, FINT ictr); void CINTOpt_set_non0coeff(CINTOpt *opt, FINT *atm, FINT natm, - FINT *bas, FINT nbas, double *env); -FINT CINTset_pairdata(PairData *pairdata, double *ai, double *aj, double *ri, double *rj, - double *log_maxci, double *log_maxcj, + FINT *bas, FINT nbas, dtype *env); +FINT CINTset_pairdata(PairData *pairdata, dtype *ai, dtype *aj, dtype *ri, dtype *rj, + dtype *log_maxci, dtype *log_maxcj, FINT li_ceil, FINT lj_ceil, FINT iprim, FINT jprim, - double rr_ij, double expcutoff, double *env); + dtype rr_ij, dtype expcutoff, dtype *env); void CINTOpt_4cindex_xyz(CINTOpt *opt, FINT *ng, - FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env); + FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env); void CINTOpt_3cindex_xyz(CINTOpt *opt, FINT *ng, - FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env); + FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env); void CINTOpt_2cindex_xyz(CINTOpt *opt, FINT *ng, - FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env); + FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env); void CINTOpt_3c1eindex_xyz(CINTOpt *opt, FINT *ng, - FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env); + FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env); void CINTno_optimizer(CINTOpt **opt, FINT *atm, FINT natm, - FINT *bas, FINT nbas, double *env); + FINT *bas, FINT nbas, dtype *env); void CINTall_1e_optimizer(CINTOpt **opt, FINT *ng, - FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env){} + FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env){} void CINTall_2e_optimizer(CINTOpt **opt, FINT *ng, - FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env){} + FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env){} void CINTall_3c2e_optimizer(CINTOpt **opt, FINT *ng, - FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env){} + FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env){} void CINTall_2c2e_optimizer(CINTOpt **opt, FINT *ng, - FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env){} + FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env){} void CINTall_3c1e_optimizer(CINTOpt **opt, FINT *ng, - FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env){} + FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env){} void CINTall_1e_grids_optimizer(CINTOpt **opt, FINT *ng, - FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env){} + FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env){} #ifdef WITH_F12 void CINTall_2e_stg_optimizer(CINTOpt **opt, FINT *ng, - FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env); + FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env); #endif #ifndef HAVE_DEFINED_APPROX_LOG @@ -437,43 +438,43 @@ void CINTall_2e_stg_optimizer(CINTOpt **opt, FINT *ng, void CINTinit_int1e_EnvVars(CINTEnvVars *envs, FINT *ng, FINT *shls, - FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env); + FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env); void CINTinit_int3c1e_EnvVars(CINTEnvVars *envs, FINT *ng, FINT *shls, - FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env); + FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env); void CINTg1e_index_xyz(FINT *idx, CINTEnvVars *envs); -FINT CINTg1e_ovlp(double *g, CINTEnvVars *envs); +FINT CINTg1e_ovlp(dtype *g, CINTEnvVars *envs); -FINT CINTg1e_nuc(double *g, CINTEnvVars *envs, FINT nuc_id); +FINT CINTg1e_nuc(dtype *g, CINTEnvVars *envs, FINT nuc_id); -void CINTnabla1i_1e(double *f, double *g, +void CINTnabla1i_1e(dtype *f, dtype *g, FINT li, FINT lj, FINT lk, CINTEnvVars *envs); -void CINTnabla1j_1e(double *f, double *g, +void CINTnabla1j_1e(dtype *f, dtype *g, FINT li, FINT lj, FINT lk, CINTEnvVars *envs); -void CINTnabla1k_1e(double *f, double *g, +void CINTnabla1k_1e(dtype *f, dtype *g, FINT li, FINT lj, FINT lk, CINTEnvVars *envs); -void CINTx1i_1e(double *f, double *g, double ri[3], +void CINTx1i_1e(dtype *f, dtype *g, dtype ri[3], FINT li, FINT lj, FINT lk, CINTEnvVars *envs); -void CINTx1j_1e(double *f, double *g, double rj[3], +void CINTx1j_1e(dtype *f, dtype *g, dtype rj[3], FINT li, FINT lj, FINT lk, CINTEnvVars *envs); -void CINTx1k_1e(double *f, double *g, double rk[3], +void CINTx1k_1e(dtype *f, dtype *g, dtype rk[3], FINT li, FINT lj, FINT lk, CINTEnvVars *envs); -void CINTprim_to_ctr(double *gc, FINT nf, double *gp, +void CINTprim_to_ctr(dtype *gc, FINT nf, dtype *gp, FINT inc, FINT nprim, - FINT nctr, double *pcoeff); + FINT nctr, dtype *pcoeff); -double CINTcommon_fac_sp(FINT l); +dtype CINTcommon_fac_sp(FINT l); -void CINTprim_to_ctr_0(double *gc, double *gp, double *coeff, size_t nf, +void CINTprim_to_ctr_0(dtype *gc, dtype *gp, dtype *coeff, size_t nf, FINT nprim, FINT nctr, FINT non0ctr, FINT *sortedidx); -void CINTprim_to_ctr_1(double *gc, double *gp, double *coeff, size_t nf, +void CINTprim_to_ctr_1(dtype *gc, dtype *gp, dtype *coeff, size_t nf, FINT nprim, FINT nctr, FINT non0ctr, FINT *sortedidx); #define G1E_D_I(f, g, li, lj, lk) CINTnabla1i_1e(f, g, li, lj, lk, envs) @@ -496,37 +497,37 @@ void CINTprim_to_ctr_1(double *gc, double *gp, double *coeff, size_t nf, //#include -FINT CINT1e_loop(double *gctr, CINTEnvVars *envs, double *cache, FINT int1e_type); +FINT CINT1e_loop(dtype *gctr, CINTEnvVars *envs, dtype *cache, FINT int1e_type); -CACHE_SIZE_T CINT1e_drv(double *out, FINT *dims, CINTEnvVars *envs, double *cache, void (*f_c2s)(double *opij, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache), FINT int1e_type); +CACHE_SIZE_T CINT1e_drv(dtype *out, FINT *dims, CINTEnvVars *envs, dtype *cache, void (*f_c2s)(dtype *opij, dtype *gctr, FINT *dims, CINTEnvVars *envs, dtype *cache), FINT int1e_type); -CACHE_SIZE_T CINT1e_spinor_drv(double *out, FINT *dims, CINTEnvVars *envs, - double *cache, void (*f_c2s)(double *opij, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache), FINT int1e_type); +CACHE_SIZE_T CINT1e_spinor_drv(dtype *out, FINT *dims, CINTEnvVars *envs, + dtype *cache, void (*f_c2s)(dtype *opij, dtype *gctr, FINT *dims, CINTEnvVars *envs, dtype *cache), FINT int1e_type); -double CINTnuc_mod(double aij, FINT nuc_id, FINT *atm, double *env); +dtype CINTnuc_mod(dtype aij, FINT nuc_id, FINT *atm, dtype *env); CACHE_SIZE_T int1e_cache_size(CINTEnvVars *envs); #ifdef __cplusplus -CACHE_SIZE_T CINT3c1e_drv(double *out, FINT *dims, CINTEnvVars *envs, CINTOpt *opt, - double *cache, void (*f_e1_c2s)(...), FINT int_type, FINT is_ssc); -CACHE_SIZE_T CINT3c1e_spinor_drv(double *out, FINT *dims, CINTEnvVars *envs, CINTOpt *opt, - double *cache, void (*f_e1_c2s)(...), FINT int_type, FINT is_ssc); +CACHE_SIZE_T CINT3c1e_drv(dtype *out, FINT *dims, CINTEnvVars *envs, CINTOpt *opt, + dtype *cache, void (*f_e1_c2s)(...), FINT int_type, FINT is_ssc); +CACHE_SIZE_T CINT3c1e_spinor_drv(dtype *out, FINT *dims, CINTEnvVars *envs, CINTOpt *opt, + dtype *cache, void (*f_e1_c2s)(...), FINT int_type, FINT is_ssc); #else -CACHE_SIZE_T CINT3c1e_drv(double *out, FINT *dims, CINTEnvVars *envs, CINTOpt *opt, - double *cache, void (*f_e1_c2s)(), FINT int_type, FINT is_ssc); -CACHE_SIZE_T CINT3c1e_spinor_drv(double *out, FINT *dims, CINTEnvVars *envs, CINTOpt *opt, - double *cache, void (*f_e1_c2s)(), FINT int_type, FINT is_ssc); +CACHE_SIZE_T CINT3c1e_drv(dtype *out, FINT *dims, CINTEnvVars *envs, CINTOpt *opt, + dtype *cache, void (*f_e1_c2s)(), FINT int_type, FINT is_ssc); +CACHE_SIZE_T CINT3c1e_spinor_drv(dtype *out, FINT *dims, CINTEnvVars *envs, CINTOpt *opt, + dtype *cache, void (*f_e1_c2s)(), FINT int_type, FINT is_ssc); #endif #define INT1E_TYPE_OVLP 0 #define INT1E_TYPE_RINV 1 #define INT1E_TYPE_NUC 2 -CACHE_SIZE_T CINT1e_grids_spinor_drv(double *out, FINT *dims, CINTEnvVars *envs, - double *cache, void (*f_c2s)(double *opij, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache)); -CACHE_SIZE_T CINT1e_grids_drv(double *out, FINT *dims, CINTEnvVars *envs, - double *cache, void (*f_c2s)(double *opij, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache)); +CACHE_SIZE_T CINT1e_grids_spinor_drv(dtype *out, FINT *dims, CINTEnvVars *envs, + dtype *cache, void (*f_c2s)(dtype *opij, dtype *gctr, FINT *dims, CINTEnvVars *envs, dtype *cache)); +CACHE_SIZE_T CINT1e_grids_drv(dtype *out, FINT *dims, CINTEnvVars *envs, + dtype *cache, void (*f_c2s)(dtype *opij, dtype *gctr, FINT *dims, CINTEnvVars *envs, dtype *cache)); @@ -539,21 +540,21 @@ extern "C" { #endif //#include -void CINTdset0(FINT n, double *x); -void CINTdaxpy2v(const FINT n, double a, double *x, double *y, double *v); -void CINTdmat_transpose(double *a_t, double *a, FINT m, FINT n); -void CINTdplus_transpose(double *a_t, double *a, FINT m, FINT n); -void CINTzmat_transpose(double *a_t, double *a, FINT m, FINT n); -void CINTzmat_dagger(double *a_c, double *a, FINT m, FINT n); +void CINTdset0(FINT n, dtype *x); +void CINTdaxpy2v(const FINT n, dtype a, dtype *x, dtype *y, dtype *v); +void CINTdmat_transpose(dtype *a_t, dtype *a, FINT m, FINT n); +void CINTdplus_transpose(dtype *a_t, dtype *a, FINT m, FINT n); +void CINTzmat_transpose(dtype *a_t, dtype *a, FINT m, FINT n); +void CINTzmat_dagger(dtype *a_c, dtype *a, FINT m, FINT n); void CINTdgemm_NN(FINT m, FINT n, FINT k, - double *a, double *b, double *c); + dtype *a, dtype *b, dtype *c); void CINTdgemm_NN1(FINT m, FINT n, FINT k, - double *a, double *b, double *c, FINT ldc); + dtype *a, dtype *b, dtype *c, FINT ldc); void CINTdgemm_TN(FINT m, FINT n, FINT k, - double *a, double *b, double *c); + dtype *a, dtype *b, dtype *c); void CINTdgemm_NT(FINT m, FINT n, FINT k, - double *a, double *b, double *c); + dtype *a, dtype *b, dtype *c); #if defined __cplusplus } #endif @@ -562,16 +563,16 @@ void CINTdgemm_NT(FINT m, FINT n, FINT k, #define MAX(X,Y) ((X)>(Y)?(X):(Y)) #define SQUARE(r) ((r)[0]*(r)[0] + (r)[1]*(r)[1] + (r)[2]*(r)[2]) -void CINTdcmplx_re(const FINT n, double *z, const double *re); -void CINTdcmplx_im(const FINT n, double *z, const double *im); -void CINTdcmplx_pp(const FINT n, double *z, const double *re, const double *im); -void CINTdcmplx_pn(const FINT n, double *z, const double *re, const double *im); -void CINTdcmplx_np(const FINT n, double *z, const double *re, const double *im); -void CINTdcmplx_nn(const FINT n, double *z, const double *re, const double *im); +void CINTdcmplx_re(const FINT n, dtype *z, const dtype *re); +void CINTdcmplx_im(const FINT n, dtype *z, const dtype *im); +void CINTdcmplx_pp(const FINT n, dtype *z, const dtype *re, const dtype *im); +void CINTdcmplx_pn(const FINT n, dtype *z, const dtype *re, const dtype *im); +void CINTdcmplx_np(const FINT n, dtype *z, const dtype *re, const dtype *im); +void CINTdcmplx_nn(const FINT n, dtype *z, const dtype *re, const dtype *im); -double CINTsquare_dist(const double *r1, const double *r2); +dtype CINTsquare_dist(const dtype *r1, const dtype *r2); -double CINTgto_norm(FINT n, double a); +dtype CINTgto_norm(FINT n, dtype a); #ifdef __cplusplus @@ -581,7 +582,7 @@ double CINTgto_norm(FINT n, double a); #else #define MALLOC_INSTACK(var, n) \ var = (void *)(((uintptr_t)cache + 7) & (-(uintptr_t)8)); \ - cache = (double *)(var + (n)); + cache = (dtype *)(var + (n)); #endif /*#ifdef __cplusplus @@ -592,7 +593,7 @@ double CINTgto_norm(FINT n, double a); #else #define MALLOC_INSTACK(var, n) \ var = (void *)(((uintptr_t)cache + 7) & (-(uintptr_t)8)); \ - cache = (double *)(var + (n)); + cache = (dtype *)(var + (n)); #endif */ #ifdef __cplusplus @@ -603,49 +604,49 @@ double CINTgto_norm(FINT n, double a); #else #define MALLOC_ALIGN8_INSTACK(var, n) \ var = (void *)(((uintptr_t)cache + 63) & (-(uintptr_t)64)); \ - cache = (double *)(var + (n)); + cache = (dtype *)(var + (n)); #endif #ifdef WITH_CINT2_INTERFACE #define ALL_CINT(NAME) \ -FINT c##NAME##_cart(double *out, FINT *shls, FINT *atm, FINT natm, \ - FINT *bas, FINT nbas, double *env, CINTOpt *opt) { \ +FINT c##NAME##_cart(dtype *out, FINT *shls, FINT *atm, FINT natm, \ + FINT *bas, FINT nbas, dtype *env, CINTOpt *opt) { \ return NAME##_cart(out, NULL, shls, atm, natm, bas, nbas, env, opt, NULL); \ } \ void c##NAME##_cart_optimizer(CINTOpt **opt, FINT *atm, FINT natm, \ - FINT *bas, FINT nbas, double *env) { \ + FINT *bas, FINT nbas, dtype *env) { \ NAME##_optimizer(opt, atm, natm, bas, nbas, env); \ } \ -FINT c##NAME##_sph(double *out, FINT *shls, FINT *atm, FINT natm, \ - FINT *bas, FINT nbas, double *env, CINTOpt *opt) { \ +FINT c##NAME##_sph(dtype *out, FINT *shls, FINT *atm, FINT natm, \ + FINT *bas, FINT nbas, dtype *env, CINTOpt *opt) { \ return NAME##_sph(out, NULL, shls, atm, natm, bas, nbas, env, opt, NULL); \ } \ void c##NAME##_sph_optimizer(CINTOpt **opt, FINT *atm, FINT natm, \ - FINT *bas, FINT nbas, double *env) { \ + FINT *bas, FINT nbas, dtype *env) { \ NAME##_optimizer(opt, atm, natm, bas, nbas, env); \ } \ -FINT c##NAME(double *out, FINT *shls, FINT *atm, FINT natm, \ - FINT *bas, FINT nbas, double *env, CINTOpt *opt) { \ - return NAME##_spinor((double *)out, NULL, shls, \ +FINT c##NAME(dtype *out, FINT *shls, FINT *atm, FINT natm, \ + FINT *bas, FINT nbas, dtype *env, CINTOpt *opt) { \ + return NAME##_spinor((dtype *)out, NULL, shls, \ atm, natm, bas, nbas, env, opt, NULL); \ } \ void c##NAME##_optimizer(CINTOpt **opt, FINT *atm, FINT natm, \ - FINT *bas, FINT nbas, double *env) { \ + FINT *bas, FINT nbas, dtype *env) { \ NAME##_optimizer(opt, atm, natm, bas, nbas, env); \ } #define ALL_CINT1E(NAME) \ -FINT c##NAME##_cart(double *out, FINT *shls, FINT *atm, FINT natm, \ - FINT *bas, FINT nbas, double *env) { \ +FINT c##NAME##_cart(dtype *out, FINT *shls, FINT *atm, FINT natm, \ + FINT *bas, FINT nbas, dtype *env) { \ return NAME##_cart(out, NULL, shls, atm, natm, bas, nbas, env, NULL, NULL); \ } \ -FINT c##NAME##_sph(double *out, FINT *shls, FINT *atm, FINT natm, \ - FINT *bas, FINT nbas, double *env) { \ +FINT c##NAME##_sph(dtype *out, FINT *shls, FINT *atm, FINT natm, \ + FINT *bas, FINT nbas, dtype *env) { \ return NAME##_sph(out, NULL, shls, atm, natm, bas, nbas, env, NULL, NULL); \ } \ -FINT c##NAME(double *out, FINT *shls, FINT *atm, FINT natm, \ - FINT *bas, FINT nbas, double *env) { \ - return NAME##_spinor((double *)out, NULL, shls, \ +FINT c##NAME(dtype *out, FINT *shls, FINT *atm, FINT natm, \ + FINT *bas, FINT nbas, dtype *env) { \ + return NAME##_spinor((dtype *)out, NULL, shls, \ atm, natm, bas, nbas, env, NULL, NULL); \ } @@ -661,115 +662,115 @@ FINT c##NAME(double *out, FINT *shls, FINT *atm, FINT natm, \ //#include -void c2s_sph_1e(double *opij, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache); -void c2s_sph_2e1(double *fijkl, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache); +void c2s_sph_1e(dtype *opij, dtype *gctr, FINT *dims, CINTEnvVars *envs, dtype *cache); +void c2s_sph_2e1(dtype *fijkl, dtype *gctr, FINT *dims, CINTEnvVars *envs, dtype *cache); void c2s_sph_2e2(); -void c2s_cart_1e(double *opij, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache); -void c2s_cart_2e1(double *fijkl, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache); +void c2s_cart_1e(dtype *opij, dtype *gctr, FINT *dims, CINTEnvVars *envs, dtype *cache); +void c2s_cart_2e1(dtype *fijkl, dtype *gctr, FINT *dims, CINTEnvVars *envs, dtype *cache); void c2s_cart_2e2(); -void c2s_sf_1e(double *opij, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache); -void c2s_sf_1ei(double *opij, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache); +void c2s_sf_1e(dtype *opij, dtype *gctr, FINT *dims, CINTEnvVars *envs, dtype *cache); +void c2s_sf_1ei(dtype *opij, dtype *gctr, FINT *dims, CINTEnvVars *envs, dtype *cache); -void c2s_si_1e(double *opij, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache); -void c2s_si_1ei(double *opij, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache); +void c2s_si_1e(dtype *opij, dtype *gctr, FINT *dims, CINTEnvVars *envs, dtype *cache); +void c2s_si_1ei(dtype *opij, dtype *gctr, FINT *dims, CINTEnvVars *envs, dtype *cache); -void c2s_sph_1e_grids(double *out, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache); -void c2s_cart_1e_grids(double *out, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache); +void c2s_sph_1e_grids(dtype *out, dtype *gctr, FINT *dims, CINTEnvVars *envs, dtype *cache); +void c2s_cart_1e_grids(dtype *out, dtype *gctr, FINT *dims, CINTEnvVars *envs, dtype *cache); -void c2s_sf_1e_grids(double *out, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache); -void c2s_sf_1e_gridsi(double *out, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache); -void c2s_si_1e_grids(double *out, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache); -void c2s_si_1e_gridsi(double *out, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache); +void c2s_sf_1e_grids(dtype *out, dtype *gctr, FINT *dims, CINTEnvVars *envs, dtype *cache); +void c2s_sf_1e_gridsi(dtype *out, dtype *gctr, FINT *dims, CINTEnvVars *envs, dtype *cache); +void c2s_si_1e_grids(dtype *out, dtype *gctr, FINT *dims, CINTEnvVars *envs, dtype *cache); +void c2s_si_1e_gridsi(dtype *out, dtype *gctr, FINT *dims, CINTEnvVars *envs, dtype *cache); -void c2s_sf_2e1(double *opij, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache); -void c2s_sf_2e1i(double *opij, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache); +void c2s_sf_2e1(dtype *opij, dtype *gctr, FINT *dims, CINTEnvVars *envs, dtype *cache); +void c2s_sf_2e1i(dtype *opij, dtype *gctr, FINT *dims, CINTEnvVars *envs, dtype *cache); -void c2s_sf_2e2(double *fijkl, double *opij, FINT *dims, CINTEnvVars *envs, double *cache); -void c2s_sf_2e2i(double *fijkl, double *opij, FINT *dims, CINTEnvVars *envs, double *cache); +void c2s_sf_2e2(dtype *fijkl, dtype *opij, FINT *dims, CINTEnvVars *envs, dtype *cache); +void c2s_sf_2e2i(dtype *fijkl, dtype *opij, FINT *dims, CINTEnvVars *envs, dtype *cache); -void c2s_si_2e1(double *opij, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache); -void c2s_si_2e1i(double *opij, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache); +void c2s_si_2e1(dtype *opij, dtype *gctr, FINT *dims, CINTEnvVars *envs, dtype *cache); +void c2s_si_2e1i(dtype *opij, dtype *gctr, FINT *dims, CINTEnvVars *envs, dtype *cache); -void c2s_si_2e2(double *fijkl, double *opij, FINT *dims, CINTEnvVars *envs, double *cache); -void c2s_si_2e2i(double *fijkl, double *opij, FINT *dims, CINTEnvVars *envs, double *cache); +void c2s_si_2e2(dtype *fijkl, dtype *opij, FINT *dims, CINTEnvVars *envs, dtype *cache); +void c2s_si_2e2i(dtype *fijkl, dtype *opij, FINT *dims, CINTEnvVars *envs, dtype *cache); -void c2s_sph_3c2e1(double *fijkl, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache); -void c2s_cart_3c2e1(double *fijkl, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache); -void c2s_sph_3c2e1_ssc(double *fijkl, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache); +void c2s_sph_3c2e1(dtype *fijkl, dtype *gctr, FINT *dims, CINTEnvVars *envs, dtype *cache); +void c2s_cart_3c2e1(dtype *fijkl, dtype *gctr, FINT *dims, CINTEnvVars *envs, dtype *cache); +void c2s_sph_3c2e1_ssc(dtype *fijkl, dtype *gctr, FINT *dims, CINTEnvVars *envs, dtype *cache); -void c2s_sf_3c2e1(double *opijk, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache); -void c2s_sf_3c2e1i(double *opijk, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache); -void c2s_si_3c2e1(double *opijk, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache); -void c2s_si_3c2e1i(double *opijk, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache); -void c2s_sf_3c2e1_ssc(double *opijk, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache); -void c2s_sf_3c2e1i_ssc(double *opijk, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache); -void c2s_si_3c2e1_ssc(double *opijk, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache); -void c2s_si_3c2e1i_ssc(double *opijk, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache); +void c2s_sf_3c2e1(dtype *opijk, dtype *gctr, FINT *dims, CINTEnvVars *envs, dtype *cache); +void c2s_sf_3c2e1i(dtype *opijk, dtype *gctr, FINT *dims, CINTEnvVars *envs, dtype *cache); +void c2s_si_3c2e1(dtype *opijk, dtype *gctr, FINT *dims, CINTEnvVars *envs, dtype *cache); +void c2s_si_3c2e1i(dtype *opijk, dtype *gctr, FINT *dims, CINTEnvVars *envs, dtype *cache); +void c2s_sf_3c2e1_ssc(dtype *opijk, dtype *gctr, FINT *dims, CINTEnvVars *envs, dtype *cache); +void c2s_sf_3c2e1i_ssc(dtype *opijk, dtype *gctr, FINT *dims, CINTEnvVars *envs, dtype *cache); +void c2s_si_3c2e1_ssc(dtype *opijk, dtype *gctr, FINT *dims, CINTEnvVars *envs, dtype *cache); +void c2s_si_3c2e1i_ssc(dtype *opijk, dtype *gctr, FINT *dims, CINTEnvVars *envs, dtype *cache); -void c2s_sph_3c1e(double *fijkl, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache); -void c2s_cart_3c1e(double *fijkl, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache); +void c2s_sph_3c1e(dtype *fijkl, dtype *gctr, FINT *dims, CINTEnvVars *envs, dtype *cache); +void c2s_cart_3c1e(dtype *fijkl, dtype *gctr, FINT *dims, CINTEnvVars *envs, dtype *cache); -void c2s_dset0(double *out, FINT *dims, FINT *counts); -void c2s_zset0(double *out, FINT *dims, FINT *counts); -void c2s_grids_dset0(double *out, FINT *dims, FINT *counts); -void c2s_grids_zset0(double *out, FINT *dims, FINT *counts); +void c2s_dset0(dtype *out, FINT *dims, FINT *counts); +void c2s_zset0(dtype *out, FINT *dims, FINT *counts); +void c2s_grids_dset0(dtype *out, FINT *dims, FINT *counts); +void c2s_grids_zset0(dtype *out, FINT *dims, FINT *counts); -void c2s_sph_vec(double *sph, double *cart, FINT l, FINT nvec); +void c2s_sph_vec(dtype *sph, dtype *cart, FINT l, FINT nvec); #ifdef WITH_FORTRAN #define ALL_CINT_FORTRAN_(NAME) \ -FINT c##NAME##_sph_(double *out, FINT *shls, FINT *atm, FINT *natm, \ - FINT *bas, FINT *nbas, double *env, size_t optptr_as_integer8) { \ +FINT c##NAME##_sph_(dtype *out, FINT *shls, FINT *atm, FINT *natm, \ + FINT *bas, FINT *nbas, dtype *env, size_t optptr_as_integer8) { \ CINTOpt **opt = (CINTOpt **)optptr_as_integer8; \ return NAME##_sph(out, NULL, shls, \ atm, *natm, bas, *nbas, env, *opt, NULL); \ } \ void c##NAME##_sph_optimizer_(size_t optptr_as_integer8, FINT *atm, FINT *natm, \ - FINT *bas, FINT *nbas, double *env) { \ + FINT *bas, FINT *nbas, dtype *env) { \ CINTOpt **opt = (CINTOpt **)optptr_as_integer8; \ NAME##_optimizer(opt, atm, *natm, bas, *nbas, env); \ } \ -FINT c##NAME##_cart_(double *out, FINT *shls, FINT *atm, FINT *natm, \ - FINT *bas, FINT *nbas, double *env, size_t optptr_as_integer8) { \ +FINT c##NAME##_cart_(dtype *out, FINT *shls, FINT *atm, FINT *natm, \ + FINT *bas, FINT *nbas, dtype *env, size_t optptr_as_integer8) { \ CINTOpt **opt = (CINTOpt **)optptr_as_integer8; \ return NAME##_cart(out, NULL, shls, \ atm, *natm, bas, *nbas, env, *opt, NULL); \ } \ void c##NAME##_cart_optimizer_(CINTOpt **opt, FINT *atm, FINT *natm, \ - FINT *bas, FINT *nbas, double *env) { \ + FINT *bas, FINT *nbas, dtype *env) { \ NAME##_optimizer(opt, atm, *natm, bas, *nbas, env); \ } \ -FINT c##NAME##_(double *out, FINT *shls, FINT *atm, FINT *natm, \ - FINT *bas, FINT *nbas, double *env, size_t optptr_as_integer8) { \ +FINT c##NAME##_(dtype *out, FINT *shls, FINT *atm, FINT *natm, \ + FINT *bas, FINT *nbas, dtype *env, size_t optptr_as_integer8) { \ CINTOpt **opt = (CINTOpt **)optptr_as_integer8; \ - return NAME##_spinor((double *)out, NULL, shls, \ + return NAME##_spinor((dtype *)out, NULL, shls, \ atm, *natm, bas, *nbas, env, *opt, NULL); \ } \ void c##NAME##_optimizer_(size_t optptr_as_integer8, FINT *atm, FINT *natm, \ - FINT *bas, FINT *nbas, double *env) { \ + FINT *bas, FINT *nbas, dtype *env) { \ CINTOpt **opt = (CINTOpt **)optptr_as_integer8; \ NAME##_optimizer(opt, atm, *natm, bas, *nbas, env); \ } #define ALL_CINT1E_FORTRAN_(NAME) \ -FINT c##NAME##_sph_(double *out, FINT *shls, FINT *atm, FINT *natm, \ - FINT *bas, FINT *nbas, double *env) { \ +FINT c##NAME##_sph_(dtype *out, FINT *shls, FINT *atm, FINT *natm, \ + FINT *bas, FINT *nbas, dtype *env) { \ return NAME##_sph(out, NULL, shls, atm, *natm, bas, *nbas, env, NULL, NULL); \ } \ -FINT c##NAME##_cart_(double *out, FINT *shls, FINT *atm, FINT *natm, \ - FINT *bas, FINT *nbas, double *env) { \ +FINT c##NAME##_cart_(dtype *out, FINT *shls, FINT *atm, FINT *natm, \ + FINT *bas, FINT *nbas, dtype *env) { \ return NAME##_cart(out, NULL, shls, \ atm, *natm, bas, *nbas, env, NULL, NULL); \ } \ -FINT c##NAME##_(double *out, FINT *shls, FINT *atm, FINT *natm, \ - FINT *bas, FINT *nbas, double *env) { \ - return NAME##_spinor((double *)out, NULL, shls, \ +FINT c##NAME##_(dtype *out, FINT *shls, FINT *atm, FINT *natm, \ + FINT *bas, FINT *nbas, dtype *env) { \ + return NAME##_spinor((dtype *)out, NULL, shls, \ atm, *natm, bas, *nbas, env, NULL, NULL); \ } @@ -796,29 +797,29 @@ FINT c##NAME##_(double *out, FINT *shls, FINT *atm, FINT *natm, \ } \ *ctrsymb##empty = 0 -static void make_g1e_gout(double *gout, double *g, FINT *idx, +static void make_g1e_gout(dtype *gout, dtype *g, FINT *idx, CINTEnvVars *envs, FINT empty, FINT int1e_type); -FINT CINT1e_loop(double *gctr, CINTEnvVars *envs, double *cache, FINT int1e_type) +FINT CINT1e_loop(dtype *gctr, CINTEnvVars *envs, dtype *cache, FINT int1e_type) { FINT *shls = envs->shls; FINT *bas = envs->bas; - double *env = envs->env; + dtype *env = envs->env; FINT i_sh = shls[0]; FINT j_sh = shls[1]; FINT i_ctr = envs->x_ctr[0]; FINT j_ctr = envs->x_ctr[1]; FINT i_prim = bas(NPRIM_OF, i_sh); FINT j_prim = bas(NPRIM_OF, j_sh); - double *ai = env + bas(PTR_EXP, i_sh); - double *aj = env + bas(PTR_EXP, j_sh); - double *ci = env + bas(PTR_COEFF, i_sh); - double *cj = env + bas(PTR_COEFF, j_sh); + dtype *ai = env + bas(PTR_EXP, i_sh); + dtype *aj = env + bas(PTR_EXP, j_sh); + dtype *ci = env + bas(PTR_COEFF, i_sh); + dtype *cj = env + bas(PTR_COEFF, j_sh); FINT n_comp = envs->ncomp_e1 * envs->ncomp_tensor; - double expcutoff = envs->expcutoff; - double *log_maxci, *log_maxcj; + dtype expcutoff = envs->expcutoff; + dtype *log_maxci, *log_maxcj; PairData *pdata_base, *pdata_ij; MALLOC_INSTACK(log_maxci, i_prim+j_prim); MALLOC_INSTACK(pdata_base, i_prim*j_prim); @@ -826,9 +827,9 @@ FINT CINT1e_loop(double *gctr, CINTEnvVars *envs, double *cache, FINT int1e_type //#ifdef __cplusplus - //void CINTOpt_log_max_pgto_coeff(double *log_maxc, double *coeff, FINT nprim, FINT nctr); + //void CINTOpt_log_max_pgto_coeff(dtype *log_maxc, dtype *coeff, FINT nprim, FINT nctr); /*FINT __i, __ip; - double maxc; + dtype maxc; for (__ip = 0; __ip < i_prim; __ip++) { maxc = 0; for (__i = 0; __i < i_ctr; __i++) { @@ -864,13 +865,13 @@ FINT CINT1e_loop(double *gctr, CINTEnvVars *envs, double *cache, FINT int1e_type return 0; } - double fac1i, fac1j, expij; + dtype fac1i, fac1j, expij; FINT ip, jp; FINT empty[4] = {1, 1, 1, 1}; FINT *gempty = empty + 0; FINT *iempty = empty + 1; FINT *jempty = empty + 2; - double *rij; + dtype *rij; FINT *idx; MALLOC_INSTACK(idx, envs->nf * 3); CINTg1e_index_xyz(idx, envs); @@ -891,9 +892,9 @@ FINT CINT1e_loop(double *gctr, CINTEnvVars *envs, double *cache, FINT int1e_type const FINT leni = envs->nf * i_ctr * n_comp; const FINT len0 = envs->nf * n_comp; const FINT len = leng + lenj + leni + len0; - double *g, *gout, *gctri, *gctrj; + dtype *g, *gout, *gctri, *gctrj; MALLOC_INSTACK(g, len); - double *g1 = g + leng; + dtype *g1 = g + leng; if (n_comp == 1) { gctrj = gctr; } else { @@ -914,7 +915,7 @@ FINT CINT1e_loop(double *gctr, CINTEnvVars *envs, double *cache, FINT int1e_type gout = g1; } - double common_factor = envs->common_factor + dtype common_factor = envs->common_factor * CINTcommon_fac_sp(envs->i_l) * CINTcommon_fac_sp(envs->j_l); pdata_ij = pdata_base; @@ -979,8 +980,8 @@ CACHE_SIZE_T int1e_cache_size(CINTEnvVars *envs) } -CACHE_SIZE_T CINT1e_drv(double *out, FINT *dims, CINTEnvVars *envs, - double *cache, void (*f_c2s)(double *opij, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache), FINT int1e_type) +CACHE_SIZE_T CINT1e_drv(dtype *out, FINT *dims, CINTEnvVars *envs, + dtype *cache, void (*f_c2s)(dtype *opij, dtype *gctr, FINT *dims, CINTEnvVars *envs, dtype *cache), FINT int1e_type) { if (out == NULL) { return int1e_cache_size(envs); @@ -988,17 +989,17 @@ CACHE_SIZE_T CINT1e_drv(double *out, FINT *dims, CINTEnvVars *envs, FINT *x_ctr = envs->x_ctr; FINT nc = envs->nf * x_ctr[0] * x_ctr[1]; FINT n_comp = envs->ncomp_e1 * envs->ncomp_tensor; - double *stack = NULL; + dtype *stack = NULL; if (cache == NULL) { size_t cache_size = int1e_cache_size(envs); #ifdef __cplusplus - stack = new double[10000]; + stack = new dtype[10000]; #else - stack = malloc(sizeof(double)*cache_size); + stack = malloc(sizeof(dtype)*cache_size); #endif cache = stack; } - double *gctr; + dtype *gctr; MALLOC_INSTACK(gctr, nc*n_comp); FINT has_value = CINT1e_loop(gctr, envs, cache, int1e_type); @@ -1035,25 +1036,25 @@ CACHE_SIZE_T CINT1e_drv(double *out, FINT *dims, CINTEnvVars *envs, return has_value; } -CACHE_SIZE_T CINT1e_spinor_drv(double *out, FINT *dims, CINTEnvVars *envs, - double *cache, void (*f_c2s)(double *opij, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache), FINT int1e_type) +CACHE_SIZE_T CINT1e_spinor_drv(dtype *out, FINT *dims, CINTEnvVars *envs, + dtype *cache, void (*f_c2s)(dtype *opij, dtype *gctr, FINT *dims, CINTEnvVars *envs, dtype *cache), FINT int1e_type) { if (out == NULL) { return int1e_cache_size(envs); } FINT *x_ctr = envs->x_ctr; FINT nc = envs->nf * x_ctr[0] * x_ctr[1] * envs->ncomp_e1; - double *stack = NULL; + dtype *stack = NULL; if (cache == NULL) { size_t cache_size = int1e_cache_size(envs); #ifdef __cplusplus - stack = new double[10000]; + stack = new dtype[10000]; #else - stack = malloc(sizeof(double)*cache_size); + stack = malloc(sizeof(dtype)*cache_size); #endif cache = stack; } - double *gctr; + dtype *gctr; MALLOC_INSTACK(gctr, nc*envs->ncomp_tensor); FINT has_value = CINT1e_loop(gctr, envs, cache, int1e_type); @@ -1084,7 +1085,7 @@ CACHE_SIZE_T CINT1e_spinor_drv(double *out, FINT *dims, CINTEnvVars *envs, return has_value; } -static void make_g1e_gout(double *gout, double *g, FINT *idx, +static void make_g1e_gout(dtype *gout, dtype *g, FINT *idx, CINTEnvVars *envs, FINT empty, FINT int1e_type) { FINT ia; @@ -1106,7 +1107,7 @@ static void make_g1e_gout(double *gout, double *g, FINT *idx, } } -void CINTgout1e(double *gout, double *g, FINT *idx, CINTEnvVars *envs, FINT empty) +void CINTgout1e(dtype *gout, dtype *g, FINT *idx, CINTEnvVars *envs, FINT empty) { FINT nf = envs->nf; FINT n, ix, iy, iz; @@ -1127,13 +1128,13 @@ void CINTgout1e(double *gout, double *g, FINT *idx, CINTEnvVars *envs, FINT empt } } -void CINTgout1e_nuc(double *gout, double *g, FINT *idx, CINTEnvVars *envs, FINT empty) +void CINTgout1e_nuc(dtype *gout, dtype *g, FINT *idx, CINTEnvVars *envs, FINT empty) { FINT nf = envs->nf; FINT nrys_roots = envs->nrys_roots; FINT n, i; - double *gx, *gy, *gz; - double s; + dtype *gx, *gy, *gz; + dtype s; if (empty) { for (n = 0; n < nf; n++) { @@ -1160,8 +1161,8 @@ void CINTgout1e_nuc(double *gout, double *g, FINT *idx, CINTEnvVars *envs, FINT } } -CACHE_SIZE_T int1e_ovlp_sph(double *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, - FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) +CACHE_SIZE_T int1e_ovlp_sph(dtype *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, + FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {0, 0, 0, 0, 0, 1, 1, 1}; CINTEnvVars envs; @@ -1174,8 +1175,8 @@ CACHE_SIZE_T int1e_ovlp_sph(double *out, FINT *dims, FINT *shls, FINT *atm, FINT return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 0); } -CACHE_SIZE_T int1e_ovlp_cart(double *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, - FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) +CACHE_SIZE_T int1e_ovlp_cart(dtype *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, + FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {0, 0, 0, 0, 0, 1, 1, 1}; CINTEnvVars envs; @@ -1188,8 +1189,8 @@ CACHE_SIZE_T int1e_ovlp_cart(double *out, FINT *dims, FINT *shls, FINT *atm, FIN return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 0); } -CACHE_SIZE_T int1e_ovlp_spinor(double *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, - FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) +CACHE_SIZE_T int1e_ovlp_spinor(dtype *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, + FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {0, 0, 0, 0, 0, 1, 1, 1}; CINTEnvVars envs; @@ -1203,13 +1204,13 @@ CACHE_SIZE_T int1e_ovlp_spinor(double *out, FINT *dims, FINT *shls, FINT *atm, F } void int1e_ovlp_optimizer(CINTOpt **opt, FINT *atm, FINT natm, - FINT *bas, FINT nbas, double *env) + FINT *bas, FINT nbas, dtype *env) { *opt = NULL; } -CACHE_SIZE_T int1e_nuc_sph(double *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, - FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) +CACHE_SIZE_T int1e_nuc_sph(dtype *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, + FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {0, 0, 0, 0, 0, 1, 0, 1}; CINTEnvVars envs; @@ -1222,8 +1223,8 @@ CACHE_SIZE_T int1e_nuc_sph(double *out, FINT *dims, FINT *shls, FINT *atm, FINT return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 2); } -CACHE_SIZE_T int1e_nuc_cart(double *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, - FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) +CACHE_SIZE_T int1e_nuc_cart(dtype *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, + FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {0, 0, 0, 0, 0, 1, 0, 1}; CINTEnvVars envs; @@ -1236,8 +1237,8 @@ CACHE_SIZE_T int1e_nuc_cart(double *out, FINT *dims, FINT *shls, FINT *atm, FINT return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 2); } -CACHE_SIZE_T int1e_nuc_spinor(double *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, - FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) +CACHE_SIZE_T int1e_nuc_spinor(dtype *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, + FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {0, 0, 0, 0, 0, 1, 0, 1}; CINTEnvVars envs; @@ -1251,7 +1252,7 @@ CACHE_SIZE_T int1e_nuc_spinor(double *out, FINT *dims, FINT *shls, FINT *atm, FI } void int1e_nuc_optimizer(CINTOpt **opt, FINT *atm, FINT natm, - FINT *bas, FINT nbas, double *env) + FINT *bas, FINT nbas, dtype *env) { *opt = NULL; } @@ -1268,24 +1269,24 @@ ALL_CINT_FORTRAN_(int1e_nuc); //#include void CINTinit_int1e_grids_EnvVars(CINTEnvVars *envs, FINT *ng, FINT *shls, - FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env); + FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env); -FINT CINTg0_1e_grids(double *g, double cutoff, - CINTEnvVars *envs, double *cache, double *gridsT); +FINT CINTg0_1e_grids(dtype *g, dtype cutoff, + CINTEnvVars *envs, dtype *cache, dtype *gridsT); -void CINTgout1e_grids(double *gout, double *g, FINT *idx, +void CINTgout1e_grids(dtype *gout, dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty); -void CINTnabla1i_grids(double *f, double *g, +void CINTnabla1i_grids(dtype *f, dtype *g, FINT li, FINT lj, CINTEnvVars *envs); -void CINTnabla1j_grids(double *f, double *g, +void CINTnabla1j_grids(dtype *f, dtype *g, FINT li, FINT lj, CINTEnvVars *envs); -void CINTx1i_grids(double *f, double *g, double *ri, +void CINTx1i_grids(dtype *f, dtype *g, dtype *ri, FINT li, FINT lj, CINTEnvVars *envs); -void CINTx1j_grids(double *f, double *g, double *rj, +void CINTx1j_grids(dtype *f, dtype *g, dtype *rj, FINT li, FINT lj, CINTEnvVars *envs); #define G1E_GRIDS_D_I(f, g, li, lj) CINTnabla1i_grids(f, g, li, lj, envs) @@ -1305,76 +1306,76 @@ void CINTx1j_grids(double *f, double *g, double *rj, #ifndef HAVE_RYS2E #define HAVE_RYS2E typedef struct { - double c00x[MXRYSROOTS]; - double c00y[MXRYSROOTS]; - double c00z[MXRYSROOTS]; - double c0px[MXRYSROOTS]; - double c0py[MXRYSROOTS]; - double c0pz[MXRYSROOTS]; - double b01[MXRYSROOTS]; - double b00[MXRYSROOTS]; - double b10[MXRYSROOTS]; + dtype c00x[MXRYSROOTS]; + dtype c00y[MXRYSROOTS]; + dtype c00z[MXRYSROOTS]; + dtype c0px[MXRYSROOTS]; + dtype c0py[MXRYSROOTS]; + dtype c0pz[MXRYSROOTS]; + dtype b01[MXRYSROOTS]; + dtype b00[MXRYSROOTS]; + dtype b10[MXRYSROOTS]; } Rys2eT; #endif void CINTg2e_index_xyz(FINT *idx, const CINTEnvVars *envs); void CINTinit_int2e_EnvVars(CINTEnvVars *envs, FINT *ng, FINT *shls, - FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env); -void CINTinit_int3c2e_EnvVars(CINTEnvVars *envs, FINT *ng, FINT *shls, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env){}; -void CINTinit_int2c2e_EnvVars(CINTEnvVars *envs, FINT *ng, FINT *shls, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env){}; - -FINT CINTg0_2e(double *g, double *rij, double *rkl, double cutoff, CINTEnvVars *envs); -void CINTg0_2e_2d(double *g, Rys2eT *bc, CINTEnvVars *envs); -void CINTg0_2e_2d4d_unrolled(double *g, Rys2eT *bc, CINTEnvVars *envs); -void CINTsrg0_2e_2d4d_unrolled(double *g, Rys2eT *bc, CINTEnvVars *envs); -void CINTg0_2e_lj2d4d(double *g, Rys2eT *bc, CINTEnvVars *envs); -void CINTg0_2e_kj2d4d(double *g, Rys2eT *bc, CINTEnvVars *envs); -void CINTg0_2e_il2d4d(double *g, Rys2eT *bc, CINTEnvVars *envs); -void CINTg0_2e_ik2d4d(double *g, Rys2eT *bc, CINTEnvVars *envs); - -void CINTg0_lj2d_4d(double *g, CINTEnvVars *envs); -void CINTg0_kj2d_4d(double *g, CINTEnvVars *envs); -void CINTg0_il2d_4d(double *g, CINTEnvVars *envs); -void CINTg0_ik2d_4d(double *g, CINTEnvVars *envs); - -void CINTnabla1i_2e(double *f, const double *g, + FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env); +void CINTinit_int3c2e_EnvVars(CINTEnvVars *envs, FINT *ng, FINT *shls, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env){}; +void CINTinit_int2c2e_EnvVars(CINTEnvVars *envs, FINT *ng, FINT *shls, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env){}; + +FINT CINTg0_2e(dtype *g, dtype *rij, dtype *rkl, dtype cutoff, CINTEnvVars *envs); +void CINTg0_2e_2d(dtype *g, Rys2eT *bc, CINTEnvVars *envs); +void CINTg0_2e_2d4d_unrolled(dtype *g, Rys2eT *bc, CINTEnvVars *envs); +void CINTsrg0_2e_2d4d_unrolled(dtype *g, Rys2eT *bc, CINTEnvVars *envs); +void CINTg0_2e_lj2d4d(dtype *g, Rys2eT *bc, CINTEnvVars *envs); +void CINTg0_2e_kj2d4d(dtype *g, Rys2eT *bc, CINTEnvVars *envs); +void CINTg0_2e_il2d4d(dtype *g, Rys2eT *bc, CINTEnvVars *envs); +void CINTg0_2e_ik2d4d(dtype *g, Rys2eT *bc, CINTEnvVars *envs); + +void CINTg0_lj2d_4d(dtype *g, CINTEnvVars *envs); +void CINTg0_kj2d_4d(dtype *g, CINTEnvVars *envs); +void CINTg0_il2d_4d(dtype *g, CINTEnvVars *envs); +void CINTg0_ik2d_4d(dtype *g, CINTEnvVars *envs); + +void CINTnabla1i_2e(dtype *f, const dtype *g, const FINT li, const FINT lj, const FINT lk, const FINT ll, const CINTEnvVars *envs); -void CINTnabla1j_2e(double *f, const double *g, +void CINTnabla1j_2e(dtype *f, const dtype *g, const FINT li, const FINT lj, const FINT lk, const FINT ll, const CINTEnvVars *envs); -void CINTnabla1k_2e(double *f, const double *g, +void CINTnabla1k_2e(dtype *f, const dtype *g, const FINT li, const FINT lj, const FINT lk, const FINT ll, const CINTEnvVars *envs); -void CINTnabla1l_2e(double *f, const double *g, +void CINTnabla1l_2e(dtype *f, const dtype *g, const FINT li, const FINT lj, const FINT lk, const FINT ll, const CINTEnvVars *envs); -void CINTx1i_2e(double *f, const double *g, const double *ri, +void CINTx1i_2e(dtype *f, const dtype *g, const dtype *ri, const FINT li, const FINT lj, const FINT lk, const FINT ll, const CINTEnvVars *envs); -void CINTx1j_2e(double *f, const double *g, const double *rj, +void CINTx1j_2e(dtype *f, const dtype *g, const dtype *rj, const FINT li, const FINT lj, const FINT lk, const FINT ll, const CINTEnvVars *envs); -void CINTx1k_2e(double *f, const double *g, const double *rk, +void CINTx1k_2e(dtype *f, const dtype *g, const dtype *rk, const FINT li, const FINT lj, const FINT lk, const FINT ll, const CINTEnvVars *envs); -void CINTx1l_2e(double *f, const double *g, const double *rl, +void CINTx1l_2e(dtype *f, const dtype *g, const dtype *rl, const FINT li, const FINT lj, const FINT lk, const FINT ll, const CINTEnvVars *envs); #ifdef WITH_F12 void CINTinit_int2e_stg_EnvVars(CINTEnvVars *envs, FINT *ng, FINT *shls, - FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env); + FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env); void CINTinit_int2e_yp_EnvVars(CINTEnvVars *envs, FINT *ng, FINT *shls, - FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env); + FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env); #endif #define G2E_D_I(f, g, li, lj, lk, ll) CINTnabla1i_2e(f, g, li, lj, lk, ll, envs) @@ -1401,49 +1402,49 @@ void CINTinit_int2e_yp_EnvVars(CINTEnvVars *envs, FINT *ng, FINT *shls, //#include -void CINTgout2e(double *g, double *gout, FINT *idx, CINTEnvVars *envs, FINT gout_empty); +void CINTgout2e(dtype *g, dtype *gout, FINT *idx, CINTEnvVars *envs, FINT gout_empty); -FINT CINT2e_loop(double *gctr, CINTEnvVars *envs, double *cache, FINT *empty); +FINT CINT2e_loop(dtype *gctr, CINTEnvVars *envs, dtype *cache, FINT *empty); -CACHE_SIZE_T CINT2e_drv(double *out, FINT *dims, CINTEnvVars *envs, CINTOpt *opt, - double *cache, void (*f_c2s)(double *opij, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache)); +CACHE_SIZE_T CINT2e_drv(dtype *out, FINT *dims, CINTEnvVars *envs, CINTOpt *opt, + dtype *cache, void (*f_c2s)(dtype *opij, dtype *gctr, FINT *dims, CINTEnvVars *envs, dtype *cache)); #ifdef __cplusplus -CACHE_SIZE_T CINT2e_spinor_drv(double *out, FINT *dims, CINTEnvVars *envs, CINTOpt *opt, - double *cache, void (*f_e1_c2s)(...), void (*f_e2_c2s)(...)); -CACHE_SIZE_T CINT3c2e_drv(double *out, FINT *dims, CINTEnvVars *envs, CINTOpt *opt, - double *cache, void (*f_e1_c2s)(...), FINT is_ssc); -CACHE_SIZE_T CINT3c2e_spinor_drv(double *out, FINT *dims, CINTEnvVars *envs, CINTOpt *opt, - double *cache, void (*f_e1_c2s)(...), FINT is_ssc); +CACHE_SIZE_T CINT2e_spinor_drv(dtype *out, FINT *dims, CINTEnvVars *envs, CINTOpt *opt, + dtype *cache, void (*f_e1_c2s)(...), void (*f_e2_c2s)(...)); +CACHE_SIZE_T CINT3c2e_drv(dtype *out, FINT *dims, CINTEnvVars *envs, CINTOpt *opt, + dtype *cache, void (*f_e1_c2s)(...), FINT is_ssc); +CACHE_SIZE_T CINT3c2e_spinor_drv(dtype *out, FINT *dims, CINTEnvVars *envs, CINTOpt *opt, + dtype *cache, void (*f_e1_c2s)(...), FINT is_ssc); #else -CACHE_SIZE_T CINT2e_spinor_drv(double *out, FINT *dims, CINTEnvVars *envs, CINTOpt *opt, - double *cache, void (*f_e1_c2s)(), void (*f_e2_c2s)()); -CACHE_SIZE_T CINT3c2e_drv(double *out, FINT *dims, CINTEnvVars *envs, CINTOpt *opt, - double *cache, void (*f_e1_c2s)(), FINT is_ssc); -CACHE_SIZE_T CINT3c2e_spinor_drv(double *out, FINT *dims, CINTEnvVars *envs, CINTOpt *opt, - double *cache, void (*f_e1_c2s)(), FINT is_ssc); +CACHE_SIZE_T CINT2e_spinor_drv(dtype *out, FINT *dims, CINTEnvVars *envs, CINTOpt *opt, + dtype *cache, void (*f_e1_c2s)(), void (*f_e2_c2s)()); +CACHE_SIZE_T CINT3c2e_drv(dtype *out, FINT *dims, CINTEnvVars *envs, CINTOpt *opt, + dtype *cache, void (*f_e1_c2s)(), FINT is_ssc); +CACHE_SIZE_T CINT3c2e_spinor_drv(dtype *out, FINT *dims, CINTEnvVars *envs, CINTOpt *opt, + dtype *cache, void (*f_e1_c2s)(), FINT is_ssc); #endif -CACHE_SIZE_T CINT2c2e_drv(double *out, FINT *dims, CINTEnvVars *envs, CINTOpt *opt, - double *cache, void (*f_c2s)(double *opij, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache)); +CACHE_SIZE_T CINT2c2e_drv(dtype *out, FINT *dims, CINTEnvVars *envs, CINTOpt *opt, + dtype *cache, void (*f_c2s)(dtype *opij, dtype *gctr, FINT *dims, CINTEnvVars *envs, dtype *cache)); #ifdef __cplusplus -CACHE_SIZE_T CINT2c2e_spinor_drv(double *out, FINT *dims, CINTEnvVars *envs, CINTOpt *opt, - double *cache, void (*f_e1_c2s)(...)); +CACHE_SIZE_T CINT2c2e_spinor_drv(dtype *out, FINT *dims, CINTEnvVars *envs, CINTOpt *opt, + dtype *cache, void (*f_e1_c2s)(...)); #else -CACHE_SIZE_T CINT2c2e_spinor_drv(double *out, FINT *dims, CINTEnvVars *envs, CINTOpt *opt, - double *cache, void (*f_e1_c2s)()); +CACHE_SIZE_T CINT2c2e_spinor_drv(dtype *out, FINT *dims, CINTEnvVars *envs, CINTOpt *opt, + dtype *cache, void (*f_e1_c2s)()); #endif -void CINTgout1e_int1e_kin(double *gout, double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +void CINTgout1e_int1e_kin(dtype *gout, dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { FINT nf = envs->nf; FINT ix, iy, iz, n; -double *g0 = g; -double *g1 = g0 + envs->g_size * 3; -double *g2 = g1 + envs->g_size * 3; -double *g3 = g2 + envs->g_size * 3; -double s[9]; +dtype *g0 = g; +dtype *g1 = g0 + envs->g_size * 3; +dtype *g2 = g1 + envs->g_size * 3; +dtype *g3 = g2 + envs->g_size * 3; +dtype s[9]; G1E_D_J(g1, g0, envs->i_l+0, envs->j_l+0, 0); G1E_D_J(g2, g0, envs->i_l+0, envs->j_l+1, 0); G1E_D_J(g3, g2, envs->i_l+0, envs->j_l+0, 0); @@ -1465,12 +1466,12 @@ gout[n*1+0] = - s[0] - s[4] - s[8]; } else { gout[n*1+0] += - s[0] - s[4] - s[8]; }}} -void int1e_kin_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) { +void int1e_kin_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 1}; CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); } -CACHE_SIZE_T int1e_kin_cart(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +CACHE_SIZE_T int1e_kin_cart(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 1}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); @@ -1482,8 +1483,8 @@ envs.f_gout = &CINTgout1e_int1e_kin; envs.common_factor *= 0.5; return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 0); } -CACHE_SIZE_T int1e_kin_sph(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +CACHE_SIZE_T int1e_kin_sph(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 1}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); @@ -1495,8 +1496,8 @@ envs.f_gout = &CINTgout1e_int1e_kin; envs.common_factor *= 0.5; return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 0); } -CACHE_SIZE_T int1e_kin_spinor(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +CACHE_SIZE_T int1e_kin_spinor(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 1}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); @@ -1511,20 +1512,20 @@ return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 0); ALL_CINT1E(int1e_kin) ALL_CINT1E_FORTRAN_(int1e_kin) -void CINTgout1e_int1e_ia01p(double *gout, double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +void CINTgout1e_int1e_ia01p(dtype *gout, dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { FINT nf = envs->nf; FINT nrys_roots = envs->nrys_roots; FINT ix, iy, iz, n, i; -double *g0 = g; -double *g1 = g0 + envs->g_size * 3; -double *g2 = g1 + envs->g_size * 3; -double *g3 = g2 + envs->g_size * 3; +dtype *g0 = g; +dtype *g1 = g0 + envs->g_size * 3; +dtype *g2 = g1 + envs->g_size * 3; +dtype *g3 = g2 + envs->g_size * 3; G2E_D_J(g1, g0, envs->i_l+0, envs->j_l+0, 0, 0); G2E_D_J(g2, g0, envs->i_l+0, envs->j_l+1, 0, 0); G2E_D_I(g3, g0, envs->i_l+0, envs->j_l+1, 0, 0); for (ix = 0; ix < envs->g_size * 3; ix++) {g2[ix] += g3[ix];} G2E_D_J(g3, g2, envs->i_l+0, envs->j_l+0, 0, 0); -double s[9]; +dtype s[9]; for (n = 0; n < nf; n++) { ix = idx[0+n*3]; iy = idx[1+n*3]; @@ -1550,12 +1551,12 @@ gout[n*3+0] += + s[5] - s[7]; gout[n*3+1] += + s[6] - s[2]; gout[n*3+2] += + s[1] - s[3]; }}} -void int1e_ia01p_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) { +void int1e_ia01p_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { FINT ng[] = {1, 2, 0, 0, 2, 1, 0, 3}; CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); } -CACHE_SIZE_T int1e_ia01p_cart(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +CACHE_SIZE_T int1e_ia01p_cart(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {1, 2, 0, 0, 2, 1, 0, 3}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); @@ -1565,8 +1566,8 @@ envs.f_gout = (void (*)(...))&CINTgout1e_int1e_ia01p; #endif return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 1); } -CACHE_SIZE_T int1e_ia01p_sph(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +CACHE_SIZE_T int1e_ia01p_sph(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {1, 2, 0, 0, 2, 1, 0, 3}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); @@ -1578,8 +1579,8 @@ envs.f_gout = &CINTgout1e_int1e_ia01p; return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 1); } -/*CACHE_SIZE_T int1e_ia01p_spinor(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +/*CACHE_SIZE_T int1e_ia01p_spinor(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {1, 2, 0, 0, 2, 1, 0, 3}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); @@ -1589,14 +1590,14 @@ return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 1); ALL_CINT1E(int1e_ia01p) ALL_CINT1E_FORTRAN_(int1e_ia01p) -void CINTgout1e_int1e_giao_irjxp(double *gout, double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +void CINTgout1e_int1e_giao_irjxp(dtype *gout, dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { FINT nf = envs->nf; FINT ix, iy, iz, n; -double *g0 = g; -double *g1 = g0 + envs->g_size * 3; -double *g2 = g1 + envs->g_size * 3; -double *g3 = g2 + envs->g_size * 3; -double s[9]; +dtype *g0 = g; +dtype *g1 = g0 + envs->g_size * 3; +dtype *g2 = g1 + envs->g_size * 3; +dtype *g3 = g2 + envs->g_size * 3; +dtype s[9]; G1E_D_J(g1, g0, envs->i_l+0, envs->j_l+0, 0); G1E_R_J(g2, g0, envs->i_l+0, envs->j_l+1, 0); G1E_D_J(g3, g2, envs->i_l+0, envs->j_l+0, 0); @@ -1622,28 +1623,28 @@ gout[n*3+0] += + s[5] - s[7]; gout[n*3+1] += + s[6] - s[2]; gout[n*3+2] += + s[1] - s[3]; }}} -void int1e_giao_irjxp_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) { +void int1e_giao_irjxp_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 3}; CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); } -CACHE_SIZE_T int1e_giao_irjxp_cart(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +CACHE_SIZE_T int1e_giao_irjxp_cart(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 3}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_giao_irjxp; return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 0); } -CACHE_SIZE_T int1e_giao_irjxp_sph(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +CACHE_SIZE_T int1e_giao_irjxp_sph(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 3}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_giao_irjxp; return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 0); } -CACHE_SIZE_T int1e_giao_irjxp_spinor(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +CACHE_SIZE_T int1e_giao_irjxp_spinor(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 3}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); @@ -1653,18 +1654,18 @@ return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 0); ALL_CINT1E(int1e_giao_irjxp) ALL_CINT1E_FORTRAN_(int1e_giao_irjxp) -void CINTgout1e_int1e_cg_irxp(double *gout, double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +void CINTgout1e_int1e_cg_irxp(dtype *gout, dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { FINT nf = envs->nf; FINT ix, iy, iz, n; -double *g0 = g; -double *g1 = g0 + envs->g_size * 3; -double *g2 = g1 + envs->g_size * 3; -double *g3 = g2 + envs->g_size * 3; -double drj[3]; +dtype *g0 = g; +dtype *g1 = g0 + envs->g_size * 3; +dtype *g2 = g1 + envs->g_size * 3; +dtype *g3 = g2 + envs->g_size * 3; +dtype drj[3]; drj[0] = envs->rj[0] - envs->env[PTR_COMMON_ORIG+0]; drj[1] = envs->rj[1] - envs->env[PTR_COMMON_ORIG+1]; drj[2] = envs->rj[2] - envs->env[PTR_COMMON_ORIG+2]; -double s[9]; +dtype s[9]; G1E_D_J(g1, g0, envs->i_l+0, envs->j_l+0, 0); G1E_RCJ(g2, g0, envs->i_l+0, envs->j_l+1, 0); G1E_D_J(g3, g2, envs->i_l+0, envs->j_l+0, 0); @@ -1690,28 +1691,28 @@ gout[n*3+0] += + s[5] - s[7]; gout[n*3+1] += + s[6] - s[2]; gout[n*3+2] += + s[1] - s[3]; }}} -void int1e_cg_irxp_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) { +void int1e_cg_irxp_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 3}; CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); } -CACHE_SIZE_T int1e_cg_irxp_cart(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +CACHE_SIZE_T int1e_cg_irxp_cart(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 3}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_cg_irxp; return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 0); } -CACHE_SIZE_T int1e_cg_irxp_sph(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +CACHE_SIZE_T int1e_cg_irxp_sph(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 3}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_cg_irxp; return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 0); } -CACHE_SIZE_T int1e_cg_irxp_spinor(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +CACHE_SIZE_T int1e_cg_irxp_spinor(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 3}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); @@ -1721,20 +1722,20 @@ return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 0); ALL_CINT1E(int1e_cg_irxp) ALL_CINT1E_FORTRAN_(int1e_cg_irxp) -void CINTgout1e_int1e_giao_a11part(double *gout, double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +void CINTgout1e_int1e_giao_a11part(dtype *gout, dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { FINT nf = envs->nf; FINT nrys_roots = envs->nrys_roots; FINT ix, iy, iz, n, i; -double *g0 = g; -double *g1 = g0 + envs->g_size * 3; -double *g2 = g1 + envs->g_size * 3; -double *g3 = g2 + envs->g_size * 3; +dtype *g0 = g; +dtype *g1 = g0 + envs->g_size * 3; +dtype *g2 = g1 + envs->g_size * 3; +dtype *g3 = g2 + envs->g_size * 3; G2E_R_J(g1, g0, envs->i_l+0, envs->j_l+0, 0, 0); G2E_D_J(g2, g0, envs->i_l+0, envs->j_l+1, 0, 0); G2E_D_I(g3, g0, envs->i_l+0, envs->j_l+1, 0, 0); for (ix = 0; ix < envs->g_size * 3; ix++) {g2[ix] += g3[ix];} G2E_R_J(g3, g2, envs->i_l+0, envs->j_l+0, 0, 0); -double s[9]; +dtype s[9]; for (n = 0; n < nf; n++) { ix = idx[0+n*3]; iy = idx[1+n*3]; @@ -1772,12 +1773,12 @@ gout[n*9+6] += + s[6]; gout[n*9+7] += + s[7]; gout[n*9+8] += + s[8]; }}} -void int1e_giao_a11part_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) { +void int1e_giao_a11part_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { FINT ng[] = {1, 2, 0, 0, 2, 1, 0, 9}; CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); } -CACHE_SIZE_T int1e_giao_a11part_cart(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +CACHE_SIZE_T int1e_giao_a11part_cart(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {1, 2, 0, 0, 2, 1, 0, 9}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); @@ -1789,8 +1790,8 @@ envs.f_gout = &CINTgout1e_int1e_giao_a11part; envs.common_factor *= -0.5; return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 1); } -CACHE_SIZE_T int1e_giao_a11part_sph(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +CACHE_SIZE_T int1e_giao_a11part_sph(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {1, 2, 0, 0, 2, 1, 0, 9}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); @@ -1802,8 +1803,8 @@ envs.f_gout = &CINTgout1e_int1e_giao_a11part; envs.common_factor *= -0.5; return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 1); } -CACHE_SIZE_T int1e_giao_a11part_spinor(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +CACHE_SIZE_T int1e_giao_a11part_spinor(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {1, 2, 0, 0, 2, 1, 0, 9}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); @@ -1818,15 +1819,15 @@ return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 1); ALL_CINT1E(int1e_giao_a11part) ALL_CINT1E_FORTRAN_(int1e_giao_a11part) -void CINTgout1e_int1e_cg_a11part(double *gout, double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +void CINTgout1e_int1e_cg_a11part(dtype *gout, dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { FINT nf = envs->nf; FINT nrys_roots = envs->nrys_roots; FINT ix, iy, iz, n, i; -double *g0 = g; -double *g1 = g0 + envs->g_size * 3; -double *g2 = g1 + envs->g_size * 3; -double *g3 = g2 + envs->g_size * 3; -double drj[3]; +dtype *g0 = g; +dtype *g1 = g0 + envs->g_size * 3; +dtype *g2 = g1 + envs->g_size * 3; +dtype *g3 = g2 + envs->g_size * 3; +dtype drj[3]; drj[0] = envs->rj[0] - envs->env[PTR_COMMON_ORIG+0]; drj[1] = envs->rj[1] - envs->env[PTR_COMMON_ORIG+1]; drj[2] = envs->rj[2] - envs->env[PTR_COMMON_ORIG+2]; @@ -1835,7 +1836,7 @@ G2E_D_J(g2, g0, envs->i_l+0, envs->j_l+1, 0, 0); G2E_D_I(g3, g0, envs->i_l+0, envs->j_l+1, 0, 0); for (ix = 0; ix < envs->g_size * 3; ix++) {g2[ix] += g3[ix];} G2E_RCJ(g3, g2, envs->i_l+0, envs->j_l+0, 0, 0); -double s[9]; +dtype s[9]; for (n = 0; n < nf; n++) { ix = idx[0+n*3]; iy = idx[1+n*3]; @@ -1873,12 +1874,12 @@ gout[n*9+6] += + s[6]; gout[n*9+7] += + s[7]; gout[n*9+8] += + s[8]; }}} -void int1e_cg_a11part_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) { +void int1e_cg_a11part_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { FINT ng[] = {1, 2, 0, 0, 2, 1, 0, 9}; CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); } -CACHE_SIZE_T int1e_cg_a11part_cart(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +CACHE_SIZE_T int1e_cg_a11part_cart(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {1, 2, 0, 0, 2, 1, 0, 9}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); @@ -1890,8 +1891,8 @@ envs.f_gout = &CINTgout1e_int1e_cg_a11part; envs.common_factor *= -0.5; return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 1); } -CACHE_SIZE_T int1e_cg_a11part_sph(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +CACHE_SIZE_T int1e_cg_a11part_sph(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {1, 2, 0, 0, 2, 1, 0, 9}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); @@ -1903,8 +1904,8 @@ envs.f_gout = &CINTgout1e_int1e_cg_a11part; envs.common_factor *= -0.5; return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 1); } -CACHE_SIZE_T int1e_cg_a11part_spinor(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +CACHE_SIZE_T int1e_cg_a11part_spinor(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {1, 2, 0, 0, 2, 1, 0, 9}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); @@ -1919,19 +1920,19 @@ return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 1); ALL_CINT1E(int1e_cg_a11part) ALL_CINT1E_FORTRAN_(int1e_cg_a11part) -void CINTgout1e_int1e_a01gp(double *gout, double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +void CINTgout1e_int1e_a01gp(dtype *gout, dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { FINT nf = envs->nf; FINT nrys_roots = envs->nrys_roots; FINT ix, iy, iz, n, i; -double *g0 = g; -double *g1 = g0 + envs->g_size * 3; -double *g2 = g1 + envs->g_size * 3; -double *g3 = g2 + envs->g_size * 3; -double *g4 = g3 + envs->g_size * 3; -double *g5 = g4 + envs->g_size * 3; -double *g6 = g5 + envs->g_size * 3; -double *g7 = g6 + envs->g_size * 3; -double rirj[3], c[3]; +dtype *g0 = g; +dtype *g1 = g0 + envs->g_size * 3; +dtype *g2 = g1 + envs->g_size * 3; +dtype *g3 = g2 + envs->g_size * 3; +dtype *g4 = g3 + envs->g_size * 3; +dtype *g5 = g4 + envs->g_size * 3; +dtype *g6 = g5 + envs->g_size * 3; +dtype *g7 = g6 + envs->g_size * 3; +dtype rirj[3], c[3]; rirj[0] = envs->ri[0] - envs->rj[0]; rirj[1] = envs->ri[1] - envs->rj[1]; rirj[2] = envs->ri[2] - envs->rj[2]; @@ -1947,7 +1948,7 @@ G2E_R0I(g4, g0, envs->i_l+0, envs->j_l, 0, 0); G2E_R0I(g5, g1, envs->i_l+0, envs->j_l, 0, 0); G2E_R0I(g6, g2, envs->i_l+0, envs->j_l, 0, 0); G2E_R0I(g7, g3, envs->i_l+0, envs->j_l, 0, 0); -double s[27]; +dtype s[27]; for (n = 0; n < nf; n++) { ix = idx[0+n*3]; iy = idx[1+n*3]; @@ -2003,12 +2004,12 @@ gout[n*9+6] += + c[0]*s[14] - c[1]*s[5] - c[0]*s[16] + c[1]*s[7]; gout[n*9+7] += + c[0]*s[15] - c[1]*s[6] - c[0]*s[11] + c[1]*s[2]; gout[n*9+8] += + c[0]*s[10] - c[1]*s[1] - c[0]*s[12] + c[1]*s[3]; }}} -void int1e_a01gp_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) { +void int1e_a01gp_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { FINT ng[] = {2, 2, 0, 0, 3, 1, 0, 9}; CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); } -CACHE_SIZE_T int1e_a01gp_cart(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +CACHE_SIZE_T int1e_a01gp_cart(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {2, 2, 0, 0, 3, 1, 0, 9}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); @@ -2032,8 +2033,8 @@ c2s_dset0(out+nout*i, dims, counts); } return 0; } return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 1); } -CACHE_SIZE_T int1e_a01gp_sph(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +CACHE_SIZE_T int1e_a01gp_sph(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {2, 2, 0, 0, 3, 1, 0, 9}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); @@ -2057,8 +2058,8 @@ c2s_dset0(out+nout*i, dims, counts); } return 0; } return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 1); } -CACHE_SIZE_T int1e_a01gp_spinor(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +CACHE_SIZE_T int1e_a01gp_spinor(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {2, 2, 0, 0, 3, 1, 0, 9}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); @@ -2085,25 +2086,25 @@ return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 1); ALL_CINT1E(int1e_a01gp) ALL_CINT1E_FORTRAN_(int1e_a01gp) -void CINTgout1e_int1e_igkin(double *gout, double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +void CINTgout1e_int1e_igkin(dtype *gout, dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { FINT nf = envs->nf; FINT ix, iy, iz, n; -double *g0 = g; -double *g1 = g0 + envs->g_size * 3; -double *g2 = g1 + envs->g_size * 3; -double *g3 = g2 + envs->g_size * 3; -double *g4 = g3 + envs->g_size * 3; -double *g5 = g4 + envs->g_size * 3; -double *g6 = g5 + envs->g_size * 3; -double *g7 = g6 + envs->g_size * 3; -double rirj[3], c[3]; +dtype *g0 = g; +dtype *g1 = g0 + envs->g_size * 3; +dtype *g2 = g1 + envs->g_size * 3; +dtype *g3 = g2 + envs->g_size * 3; +dtype *g4 = g3 + envs->g_size * 3; +dtype *g5 = g4 + envs->g_size * 3; +dtype *g6 = g5 + envs->g_size * 3; +dtype *g7 = g6 + envs->g_size * 3; +dtype rirj[3], c[3]; rirj[0] = envs->ri[0] - envs->rj[0]; rirj[1] = envs->ri[1] - envs->rj[1]; rirj[2] = envs->ri[2] - envs->rj[2]; c[0] = 1 * rirj[0]; c[1] = 1 * rirj[1]; c[2] = 1 * rirj[2]; -double s[27]; +dtype s[27]; G1E_D_J(g1, g0, envs->i_l+1, envs->j_l+0, 0); G1E_D_J(g2, g0, envs->i_l+1, envs->j_l+1, 0); G1E_D_J(g3, g2, envs->i_l+1, envs->j_l+0, 0); @@ -2151,13 +2152,13 @@ gout[n*3+0] += + c[1]*s[18] - c[2]*s[9] + c[1]*s[22] - c[2]*s[13] + c[1]*s[26] - gout[n*3+1] += + c[2]*s[0] - c[0]*s[18] + c[2]*s[4] - c[0]*s[22] + c[2]*s[8] - c[0]*s[26]; gout[n*3+2] += + c[0]*s[9] - c[1]*s[0] + c[0]*s[13] - c[1]*s[4] + c[0]*s[17] - c[1]*s[8]; }}} -void int1e_igkin_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) { +void int1e_igkin_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { FINT ng[] = {1, 2, 0, 0, 3, 1, 1, 3}; CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); } /* -CACHE_SIZE_T int1e_igkin_cart(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +CACHE_SIZE_T int1e_igkin_cart(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {1, 2, 0, 0, 3, 1, 1, 3}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); @@ -2177,8 +2178,8 @@ c2s_dset0(out+nout*i, dims, counts); } return 0; } return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 0); } -CACHE_SIZE_T int1e_igkin_sph(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +CACHE_SIZE_T int1e_igkin_sph(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {1, 2, 0, 0, 3, 1, 1, 3}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); @@ -2198,8 +2199,8 @@ c2s_dset0(out+nout*i, dims, counts); } return 0; } return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 0); } -CACHE_SIZE_T int1e_igkin_spinor(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +CACHE_SIZE_T int1e_igkin_spinor(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {1, 2, 0, 0, 3, 1, 1, 3}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); @@ -2222,19 +2223,19 @@ return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 0); ALL_CINT1E(int1e_igkin) ALL_CINT1E_FORTRAN_(int1e_igkin) -void CINTgout1e_int1e_igovlp(double *gout, double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +void CINTgout1e_int1e_igovlp(dtype *gout, dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { FINT nf = envs->nf; FINT ix, iy, iz, n; -double *g0 = g; -double *g1 = g0 + envs->g_size * 3; -double rirj[3], c[3]; +dtype *g0 = g; +dtype *g1 = g0 + envs->g_size * 3; +dtype rirj[3], c[3]; rirj[0] = envs->ri[0] - envs->rj[0]; rirj[1] = envs->ri[1] - envs->rj[1]; rirj[2] = envs->ri[2] - envs->rj[2]; c[0] = 1 * rirj[0]; c[1] = 1 * rirj[1]; c[2] = 1 * rirj[2]; -double s[3]; +dtype s[3]; G1E_R0I(g1, g0, envs->i_l+0, envs->j_l, 0); for (n = 0; n < nf; n++) { ix = idx[0+n*3]; @@ -2252,12 +2253,12 @@ gout[n*3+0] += - c[1]*s[2] + c[2]*s[1]; gout[n*3+1] += - c[2]*s[0] + c[0]*s[2]; gout[n*3+2] += - c[0]*s[1] + c[1]*s[0]; }}} -void int1e_igovlp_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) { +void int1e_igovlp_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { FINT ng[] = {1, 0, 0, 0, 1, 1, 1, 3}; CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); } -CACHE_SIZE_T int1e_igovlp_cart(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +CACHE_SIZE_T int1e_igovlp_cart(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {1, 0, 0, 0, 1, 1, 1, 3}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); @@ -2277,8 +2278,8 @@ c2s_dset0(out+nout*i, dims, counts); } return 0; } return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 0); } -CACHE_SIZE_T int1e_igovlp_sph(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +CACHE_SIZE_T int1e_igovlp_sph(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {1, 0, 0, 0, 1, 1, 1, 3}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); @@ -2298,8 +2299,8 @@ c2s_dset0(out+nout*i, dims, counts); } return 0; } return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 0); } -CACHE_SIZE_T int1e_igovlp_spinor(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +CACHE_SIZE_T int1e_igovlp_spinor(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {1, 0, 0, 0, 1, 1, 1, 3}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); @@ -2322,13 +2323,13 @@ return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 0); ALL_CINT1E(int1e_igovlp) ALL_CINT1E_FORTRAN_(int1e_igovlp) -void CINTgout1e_int1e_ignuc(double *gout, double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +void CINTgout1e_int1e_ignuc(dtype *gout, dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { FINT nf = envs->nf; FINT nrys_roots = envs->nrys_roots; FINT ix, iy, iz, n, i; -double *g0 = g; -double *g1 = g0 + envs->g_size * 3; -double rirj[3], c[3]; +dtype *g0 = g; +dtype *g1 = g0 + envs->g_size * 3; +dtype rirj[3], c[3]; rirj[0] = envs->ri[0] - envs->rj[0]; rirj[1] = envs->ri[1] - envs->rj[1]; rirj[2] = envs->ri[2] - envs->rj[2]; @@ -2336,7 +2337,7 @@ c[0] = 1 * rirj[0]; c[1] = 1 * rirj[1]; c[2] = 1 * rirj[2]; G2E_R0I(g1, g0, envs->i_l+0, envs->j_l, 0, 0); -double s[3]; +dtype s[3]; for (n = 0; n < nf; n++) { ix = idx[0+n*3]; iy = idx[1+n*3]; @@ -2356,12 +2357,12 @@ gout[n*3+0] += - c[1]*s[2] + c[2]*s[1]; gout[n*3+1] += - c[2]*s[0] + c[0]*s[2]; gout[n*3+2] += - c[0]*s[1] + c[1]*s[0]; }}} -void int1e_ignuc_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) { +void int1e_ignuc_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { FINT ng[] = {1, 0, 0, 0, 1, 1, 0, 3}; CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); } -CACHE_SIZE_T int1e_ignuc_cart(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +CACHE_SIZE_T int1e_ignuc_cart(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {1, 0, 0, 0, 1, 1, 0, 3}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); @@ -2381,8 +2382,8 @@ c2s_dset0(out+nout*i, dims, counts); } return 0; } return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 2); } -CACHE_SIZE_T int1e_ignuc_sph(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +CACHE_SIZE_T int1e_ignuc_sph(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {1, 0, 0, 0, 1, 1, 0, 3}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); @@ -2402,8 +2403,8 @@ c2s_dset0(out+nout*i, dims, counts); } return 0; } return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 2); } -CACHE_SIZE_T int1e_ignuc_spinor(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +CACHE_SIZE_T int1e_ignuc_spinor(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {1, 0, 0, 0, 1, 1, 0, 3}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); @@ -2426,18 +2427,18 @@ return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 2); ALL_CINT1E(int1e_ignuc) ALL_CINT1E_FORTRAN_(int1e_ignuc) -void CINTgout1e_int1e_pnucp(double *gout, double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +void CINTgout1e_int1e_pnucp(dtype *gout, dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { FINT nf = envs->nf; FINT nrys_roots = envs->nrys_roots; FINT ix, iy, iz, n, i; -double *g0 = g; -double *g1 = g0 + envs->g_size * 3; -double *g2 = g1 + envs->g_size * 3; -double *g3 = g2 + envs->g_size * 3; +dtype *g0 = g; +dtype *g1 = g0 + envs->g_size * 3; +dtype *g2 = g1 + envs->g_size * 3; +dtype *g3 = g2 + envs->g_size * 3; G2E_D_J(g1, g0, envs->i_l+1, envs->j_l+0, 0, 0); G2E_D_I(g2, g0, envs->i_l+0, envs->j_l, 0, 0); G2E_D_I(g3, g1, envs->i_l+0, envs->j_l, 0, 0); -double s[9]; +dtype s[9]; for (n = 0; n < nf; n++) { ix = idx[0+n*3]; iy = idx[1+n*3]; @@ -2459,28 +2460,28 @@ gout[n*1+0] = + s[0] + s[4] + s[8]; } else { gout[n*1+0] += + s[0] + s[4] + s[8]; }}} -void int1e_pnucp_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) { +void int1e_pnucp_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { FINT ng[] = {1, 1, 0, 0, 2, 1, 0, 1}; CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); } -CACHE_SIZE_T int1e_pnucp_cart(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +CACHE_SIZE_T int1e_pnucp_cart(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {1, 1, 0, 0, 2, 1, 0, 1}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_pnucp; return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 2); } -CACHE_SIZE_T int1e_pnucp_sph(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +CACHE_SIZE_T int1e_pnucp_sph(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {1, 1, 0, 0, 2, 1, 0, 1}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_pnucp; return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 2); } -CACHE_SIZE_T int1e_pnucp_spinor(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +CACHE_SIZE_T int1e_pnucp_spinor(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {1, 1, 0, 0, 2, 1, 0, 1}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); @@ -2490,16 +2491,16 @@ return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 2); ALL_CINT1E(int1e_pnucp) ALL_CINT1E_FORTRAN_(int1e_pnucp) -void CINTgout1e_int1e_z(double *gout, double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +void CINTgout1e_int1e_z(dtype *gout, dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { FINT nf = envs->nf; FINT ix, iy, iz, n; -double *g0 = g; -double *g1 = g0 + envs->g_size * 3; -double drj[3]; +dtype *g0 = g; +dtype *g1 = g0 + envs->g_size * 3; +dtype drj[3]; drj[0] = envs->rj[0] - envs->env[PTR_COMMON_ORIG+0]; drj[1] = envs->rj[1] - envs->env[PTR_COMMON_ORIG+1]; drj[2] = envs->rj[2] - envs->env[PTR_COMMON_ORIG+2]; -double s[3]; +dtype s[3]; G1E_RCJ(g1, g0, envs->i_l+0, envs->j_l+0, 0); for (n = 0; n < nf; n++) { ix = idx[0+n*3]; @@ -2513,28 +2514,28 @@ gout[n*1+0] = + s[2]; } else { gout[n*1+0] += + s[2]; }}} -void int1e_z_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) { +void int1e_z_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { FINT ng[] = {0, 1, 0, 0, 1, 1, 1, 1}; CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); } -CACHE_SIZE_T int1e_z_cart(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +CACHE_SIZE_T int1e_z_cart(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {0, 1, 0, 0, 1, 1, 1, 1}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_z; return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 0); } -CACHE_SIZE_T int1e_z_sph(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +CACHE_SIZE_T int1e_z_sph(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {0, 1, 0, 0, 1, 1, 1, 1}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_z; return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 0); } -CACHE_SIZE_T int1e_z_spinor(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +CACHE_SIZE_T int1e_z_spinor(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {0, 1, 0, 0, 1, 1, 1, 1}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); @@ -2544,18 +2545,18 @@ return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 0); ALL_CINT1E(int1e_z) ALL_CINT1E_FORTRAN_(int1e_z) -void CINTgout1e_int1e_zz(double *gout, double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +void CINTgout1e_int1e_zz(dtype *gout, dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { FINT nf = envs->nf; FINT ix, iy, iz, n; -double *g0 = g; -double *g1 = g0 + envs->g_size * 3; -double *g2 = g1 + envs->g_size * 3; -double *g3 = g2 + envs->g_size * 3; -double drj[3]; +dtype *g0 = g; +dtype *g1 = g0 + envs->g_size * 3; +dtype *g2 = g1 + envs->g_size * 3; +dtype *g3 = g2 + envs->g_size * 3; +dtype drj[3]; drj[0] = envs->rj[0] - envs->env[PTR_COMMON_ORIG+0]; drj[1] = envs->rj[1] - envs->env[PTR_COMMON_ORIG+1]; drj[2] = envs->rj[2] - envs->env[PTR_COMMON_ORIG+2]; -double s[9]; +dtype s[9]; G1E_RCJ(g1, g0, envs->i_l+0, envs->j_l+0, 0); G1E_RCJ(g2, g0, envs->i_l+0, envs->j_l+1, 0); G1E_RCJ(g3, g2, envs->i_l+0, envs->j_l+0, 0); @@ -2577,28 +2578,28 @@ gout[n*1+0] = + s[8]; } else { gout[n*1+0] += + s[8]; }}} -void int1e_zz_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) { +void int1e_zz_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 1}; CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); } -CACHE_SIZE_T int1e_zz_cart(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +CACHE_SIZE_T int1e_zz_cart(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 1}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_zz; return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 0); } -CACHE_SIZE_T int1e_zz_sph(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +CACHE_SIZE_T int1e_zz_sph(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 1}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_zz; return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 0); } -CACHE_SIZE_T int1e_zz_spinor(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +CACHE_SIZE_T int1e_zz_spinor(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 1}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); @@ -2608,16 +2609,16 @@ return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 0); ALL_CINT1E(int1e_zz) ALL_CINT1E_FORTRAN_(int1e_zz) -void CINTgout1e_int1e_r(double *gout, double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +void CINTgout1e_int1e_r(dtype *gout, dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { FINT nf = envs->nf; FINT ix, iy, iz, n; -double *g0 = g; -double *g1 = g0 + envs->g_size * 3; -double drj[3]; +dtype *g0 = g; +dtype *g1 = g0 + envs->g_size * 3; +dtype drj[3]; drj[0] = envs->rj[0] - envs->env[PTR_COMMON_ORIG+0]; drj[1] = envs->rj[1] - envs->env[PTR_COMMON_ORIG+1]; drj[2] = envs->rj[2] - envs->env[PTR_COMMON_ORIG+2]; -double s[3]; +dtype s[3]; G1E_RCJ(g1, g0, envs->i_l+0, envs->j_l+0, 0); for (n = 0; n < nf; n++) { ix = idx[0+n*3]; @@ -2635,28 +2636,28 @@ gout[n*3+0] += + s[0]; gout[n*3+1] += + s[1]; gout[n*3+2] += + s[2]; }}} -void int1e_r_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) { +void int1e_r_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { FINT ng[] = {0, 1, 0, 0, 1, 1, 1, 3}; CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); } -CACHE_SIZE_T int1e_r_cart(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +CACHE_SIZE_T int1e_r_cart(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {0, 1, 0, 0, 1, 1, 1, 3}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_r; return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 0); } -CACHE_SIZE_T int1e_r_sph(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +CACHE_SIZE_T int1e_r_sph(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {0, 1, 0, 0, 1, 1, 1, 3}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_r; return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 0); } -CACHE_SIZE_T int1e_r_spinor(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +CACHE_SIZE_T int1e_r_spinor(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {0, 1, 0, 0, 1, 1, 1, 3}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); @@ -2666,18 +2667,18 @@ return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 0); ALL_CINT1E(int1e_r) ALL_CINT1E_FORTRAN_(int1e_r) -void CINTgout1e_int1e_r2(double *gout, double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +void CINTgout1e_int1e_r2(dtype *gout, dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { FINT nf = envs->nf; FINT ix, iy, iz, n; -double *g0 = g; -double *g1 = g0 + envs->g_size * 3; -double *g2 = g1 + envs->g_size * 3; -double *g3 = g2 + envs->g_size * 3; -double drj[3]; +dtype *g0 = g; +dtype *g1 = g0 + envs->g_size * 3; +dtype *g2 = g1 + envs->g_size * 3; +dtype *g3 = g2 + envs->g_size * 3; +dtype drj[3]; drj[0] = envs->rj[0] - envs->env[PTR_COMMON_ORIG+0]; drj[1] = envs->rj[1] - envs->env[PTR_COMMON_ORIG+1]; drj[2] = envs->rj[2] - envs->env[PTR_COMMON_ORIG+2]; -double s[9]; +dtype s[9]; G1E_RCJ(g1, g0, envs->i_l+0, envs->j_l+0, 0); G1E_RCJ(g2, g0, envs->i_l+0, envs->j_l+1, 0); G1E_RCJ(g3, g2, envs->i_l+0, envs->j_l+0, 0); @@ -2699,28 +2700,28 @@ gout[n*1+0] = + s[0] + s[4] + s[8]; } else { gout[n*1+0] += + s[0] + s[4] + s[8]; }}} -void int1e_r2_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) { +void int1e_r2_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 1}; CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); } -CACHE_SIZE_T int1e_r2_cart(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +CACHE_SIZE_T int1e_r2_cart(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 1}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_r2; return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 0); } -CACHE_SIZE_T int1e_r2_sph(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +CACHE_SIZE_T int1e_r2_sph(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 1}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_r2; return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 0); } -CACHE_SIZE_T int1e_r2_spinor(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +CACHE_SIZE_T int1e_r2_spinor(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 1}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); @@ -2730,30 +2731,30 @@ return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 0); ALL_CINT1E(int1e_r2) ALL_CINT1E_FORTRAN_(int1e_r2) -void CINTgout1e_int1e_r4(double *gout, double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +void CINTgout1e_int1e_r4(dtype *gout, dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { FINT nf = envs->nf; FINT ix, iy, iz, n; -double *g0 = g; -double *g1 = g0 + envs->g_size * 3; -double *g2 = g1 + envs->g_size * 3; -double *g3 = g2 + envs->g_size * 3; -double *g4 = g3 + envs->g_size * 3; -double *g5 = g4 + envs->g_size * 3; -double *g6 = g5 + envs->g_size * 3; -double *g7 = g6 + envs->g_size * 3; -double *g8 = g7 + envs->g_size * 3; -double *g9 = g8 + envs->g_size * 3; -double *g10 = g9 + envs->g_size * 3; -double *g11 = g10 + envs->g_size * 3; -double *g12 = g11 + envs->g_size * 3; -double *g13 = g12 + envs->g_size * 3; -double *g14 = g13 + envs->g_size * 3; -double *g15 = g14 + envs->g_size * 3; -double drj[3]; +dtype *g0 = g; +dtype *g1 = g0 + envs->g_size * 3; +dtype *g2 = g1 + envs->g_size * 3; +dtype *g3 = g2 + envs->g_size * 3; +dtype *g4 = g3 + envs->g_size * 3; +dtype *g5 = g4 + envs->g_size * 3; +dtype *g6 = g5 + envs->g_size * 3; +dtype *g7 = g6 + envs->g_size * 3; +dtype *g8 = g7 + envs->g_size * 3; +dtype *g9 = g8 + envs->g_size * 3; +dtype *g10 = g9 + envs->g_size * 3; +dtype *g11 = g10 + envs->g_size * 3; +dtype *g12 = g11 + envs->g_size * 3; +dtype *g13 = g12 + envs->g_size * 3; +dtype *g14 = g13 + envs->g_size * 3; +dtype *g15 = g14 + envs->g_size * 3; +dtype drj[3]; drj[0] = envs->rj[0] - envs->env[PTR_COMMON_ORIG+0]; drj[1] = envs->rj[1] - envs->env[PTR_COMMON_ORIG+1]; drj[2] = envs->rj[2] - envs->env[PTR_COMMON_ORIG+2]; -double s[81]; +dtype s[81]; G1E_RCJ(g1, g0, envs->i_l+0, envs->j_l+0, 0); G1E_RCJ(g2, g0, envs->i_l+0, envs->j_l+1, 0); G1E_RCJ(g3, g2, envs->i_l+0, envs->j_l+0, 0); @@ -2859,28 +2860,28 @@ gout[n*1+0] = + s[0] + 2*s[4] + 2*s[8] + s[40] + 2*s[44] + s[80]; } else { gout[n*1+0] += + s[0] + 2*s[4] + 2*s[8] + s[40] + 2*s[44] + s[80]; }}} -void int1e_r4_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) { +void int1e_r4_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { FINT ng[] = {0, 4, 0, 0, 4, 1, 1, 1}; CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); } -CACHE_SIZE_T int1e_r4_cart(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +CACHE_SIZE_T int1e_r4_cart(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {0, 4, 0, 0, 4, 1, 1, 1}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_r4; return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 0); } -CACHE_SIZE_T int1e_r4_sph(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +CACHE_SIZE_T int1e_r4_sph(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {0, 4, 0, 0, 4, 1, 1, 1}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_r4; return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 0); } -CACHE_SIZE_T int1e_r4_spinor(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +CACHE_SIZE_T int1e_r4_spinor(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {0, 4, 0, 0, 4, 1, 1, 1}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); @@ -2890,18 +2891,18 @@ return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 0); ALL_CINT1E(int1e_r4) ALL_CINT1E_FORTRAN_(int1e_r4) -void CINTgout1e_int1e_rr(double *gout, double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +void CINTgout1e_int1e_rr(dtype *gout, dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { FINT nf = envs->nf; FINT ix, iy, iz, n; -double *g0 = g; -double *g1 = g0 + envs->g_size * 3; -double *g2 = g1 + envs->g_size * 3; -double *g3 = g2 + envs->g_size * 3; -double drj[3]; +dtype *g0 = g; +dtype *g1 = g0 + envs->g_size * 3; +dtype *g2 = g1 + envs->g_size * 3; +dtype *g3 = g2 + envs->g_size * 3; +dtype drj[3]; drj[0] = envs->rj[0] - envs->env[PTR_COMMON_ORIG+0]; drj[1] = envs->rj[1] - envs->env[PTR_COMMON_ORIG+1]; drj[2] = envs->rj[2] - envs->env[PTR_COMMON_ORIG+2]; -double s[9]; +dtype s[9]; G1E_RCJ(g1, g0, envs->i_l+0, envs->j_l+0, 0); G1E_RCJ(g2, g0, envs->i_l+0, envs->j_l+1, 0); G1E_RCJ(g3, g2, envs->i_l+0, envs->j_l+0, 0); @@ -2939,28 +2940,28 @@ gout[n*9+6] += + s[6]; gout[n*9+7] += + s[7]; gout[n*9+8] += + s[8]; }}} -void int1e_rr_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) { +void int1e_rr_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 9}; CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); } -CACHE_SIZE_T int1e_rr_cart(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +CACHE_SIZE_T int1e_rr_cart(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 9}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_rr; return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 0); } -CACHE_SIZE_T int1e_rr_sph(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +CACHE_SIZE_T int1e_rr_sph(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 9}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_rr; return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 0); } -CACHE_SIZE_T int1e_rr_spinor(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +CACHE_SIZE_T int1e_rr_spinor(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 9}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); @@ -2970,22 +2971,22 @@ return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 0); ALL_CINT1E(int1e_rr) ALL_CINT1E_FORTRAN_(int1e_rr) -void CINTgout1e_int1e_rrr(double *gout, double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +void CINTgout1e_int1e_rrr(dtype *gout, dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { FINT nf = envs->nf; FINT ix, iy, iz, n; -double *g0 = g; -double *g1 = g0 + envs->g_size * 3; -double *g2 = g1 + envs->g_size * 3; -double *g3 = g2 + envs->g_size * 3; -double *g4 = g3 + envs->g_size * 3; -double *g5 = g4 + envs->g_size * 3; -double *g6 = g5 + envs->g_size * 3; -double *g7 = g6 + envs->g_size * 3; -double drj[3]; +dtype *g0 = g; +dtype *g1 = g0 + envs->g_size * 3; +dtype *g2 = g1 + envs->g_size * 3; +dtype *g3 = g2 + envs->g_size * 3; +dtype *g4 = g3 + envs->g_size * 3; +dtype *g5 = g4 + envs->g_size * 3; +dtype *g6 = g5 + envs->g_size * 3; +dtype *g7 = g6 + envs->g_size * 3; +dtype drj[3]; drj[0] = envs->rj[0] - envs->env[PTR_COMMON_ORIG+0]; drj[1] = envs->rj[1] - envs->env[PTR_COMMON_ORIG+1]; drj[2] = envs->rj[2] - envs->env[PTR_COMMON_ORIG+2]; -double s[27]; +dtype s[27]; G1E_RCJ(g1, g0, envs->i_l+0, envs->j_l+0, 0); G1E_RCJ(g2, g0, envs->i_l+0, envs->j_l+1, 0); G1E_RCJ(g3, g2, envs->i_l+0, envs->j_l+0, 0); @@ -3081,28 +3082,28 @@ gout[n*27+24] += + s[24]; gout[n*27+25] += + s[25]; gout[n*27+26] += + s[26]; }}} -void int1e_rrr_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) { +void int1e_rrr_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { FINT ng[] = {0, 3, 0, 0, 3, 1, 1, 27}; CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); } -CACHE_SIZE_T int1e_rrr_cart(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +CACHE_SIZE_T int1e_rrr_cart(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {0, 3, 0, 0, 3, 1, 1, 27}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_rrr; return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 0); } -CACHE_SIZE_T int1e_rrr_sph(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +CACHE_SIZE_T int1e_rrr_sph(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {0, 3, 0, 0, 3, 1, 1, 27}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_rrr; return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 0); } -CACHE_SIZE_T int1e_rrr_spinor(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +CACHE_SIZE_T int1e_rrr_spinor(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {0, 3, 0, 0, 3, 1, 1, 27}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); @@ -3112,30 +3113,30 @@ return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 0); ALL_CINT1E(int1e_rrr) ALL_CINT1E_FORTRAN_(int1e_rrr) -void CINTgout1e_int1e_rrrr(double *gout, double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +void CINTgout1e_int1e_rrrr(dtype *gout, dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { FINT nf = envs->nf; FINT ix, iy, iz, n; -double *g0 = g; -double *g1 = g0 + envs->g_size * 3; -double *g2 = g1 + envs->g_size * 3; -double *g3 = g2 + envs->g_size * 3; -double *g4 = g3 + envs->g_size * 3; -double *g5 = g4 + envs->g_size * 3; -double *g6 = g5 + envs->g_size * 3; -double *g7 = g6 + envs->g_size * 3; -double *g8 = g7 + envs->g_size * 3; -double *g9 = g8 + envs->g_size * 3; -double *g10 = g9 + envs->g_size * 3; -double *g11 = g10 + envs->g_size * 3; -double *g12 = g11 + envs->g_size * 3; -double *g13 = g12 + envs->g_size * 3; -double *g14 = g13 + envs->g_size * 3; -double *g15 = g14 + envs->g_size * 3; -double drj[3]; +dtype *g0 = g; +dtype *g1 = g0 + envs->g_size * 3; +dtype *g2 = g1 + envs->g_size * 3; +dtype *g3 = g2 + envs->g_size * 3; +dtype *g4 = g3 + envs->g_size * 3; +dtype *g5 = g4 + envs->g_size * 3; +dtype *g6 = g5 + envs->g_size * 3; +dtype *g7 = g6 + envs->g_size * 3; +dtype *g8 = g7 + envs->g_size * 3; +dtype *g9 = g8 + envs->g_size * 3; +dtype *g10 = g9 + envs->g_size * 3; +dtype *g11 = g10 + envs->g_size * 3; +dtype *g12 = g11 + envs->g_size * 3; +dtype *g13 = g12 + envs->g_size * 3; +dtype *g14 = g13 + envs->g_size * 3; +dtype *g15 = g14 + envs->g_size * 3; +dtype drj[3]; drj[0] = envs->rj[0] - envs->env[PTR_COMMON_ORIG+0]; drj[1] = envs->rj[1] - envs->env[PTR_COMMON_ORIG+1]; drj[2] = envs->rj[2] - envs->env[PTR_COMMON_ORIG+2]; -double s[81]; +dtype s[81]; G1E_RCJ(g1, g0, envs->i_l+0, envs->j_l+0, 0); G1E_RCJ(g2, g0, envs->i_l+0, envs->j_l+1, 0); G1E_RCJ(g3, g2, envs->i_l+0, envs->j_l+0, 0); @@ -3401,28 +3402,28 @@ gout[n*81+78] += + s[78]; gout[n*81+79] += + s[79]; gout[n*81+80] += + s[80]; }}} -void int1e_rrrr_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) { +void int1e_rrrr_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { FINT ng[] = {0, 4, 0, 0, 4, 1, 1, 81}; CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); } -CACHE_SIZE_T int1e_rrrr_cart(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +CACHE_SIZE_T int1e_rrrr_cart(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {0, 4, 0, 0, 4, 1, 1, 81}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_rrrr; return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 0); } -CACHE_SIZE_T int1e_rrrr_sph(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +CACHE_SIZE_T int1e_rrrr_sph(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {0, 4, 0, 0, 4, 1, 1, 81}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_rrrr; return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 0); } -CACHE_SIZE_T int1e_rrrr_spinor(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +CACHE_SIZE_T int1e_rrrr_spinor(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {0, 4, 0, 0, 4, 1, 1, 81}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); @@ -3432,12 +3433,12 @@ return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 0); ALL_CINT1E(int1e_rrrr) ALL_CINT1E_FORTRAN_(int1e_rrrr) -void CINTgout1e_int1e_z_origj(double *gout, double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +void CINTgout1e_int1e_z_origj(dtype *gout, dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { FINT nf = envs->nf; FINT ix, iy, iz, n; -double *g0 = g; -double *g1 = g0 + envs->g_size * 3; -double s[3]; +dtype *g0 = g; +dtype *g1 = g0 + envs->g_size * 3; +dtype s[3]; G1E_R_J(g1, g0, envs->i_l+0, envs->j_l+0, 0); for (n = 0; n < nf; n++) { ix = idx[0+n*3]; @@ -3451,28 +3452,28 @@ gout[n*1+0] = + s[2]; } else { gout[n*1+0] += + s[2]; }}} -void int1e_z_origj_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) { +void int1e_z_origj_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { FINT ng[] = {0, 1, 0, 0, 1, 1, 1, 1}; CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); } -CACHE_SIZE_T int1e_z_origj_cart(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +CACHE_SIZE_T int1e_z_origj_cart(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {0, 1, 0, 0, 1, 1, 1, 1}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_z_origj; return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 0); } -CACHE_SIZE_T int1e_z_origj_sph(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +CACHE_SIZE_T int1e_z_origj_sph(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {0, 1, 0, 0, 1, 1, 1, 1}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_z_origj; return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 0); } -CACHE_SIZE_T int1e_z_origj_spinor(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +CACHE_SIZE_T int1e_z_origj_spinor(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {0, 1, 0, 0, 1, 1, 1, 1}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); @@ -3482,14 +3483,14 @@ return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 0); ALL_CINT1E(int1e_z_origj) ALL_CINT1E_FORTRAN_(int1e_z_origj) -void CINTgout1e_int1e_zz_origj(double *gout, double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +void CINTgout1e_int1e_zz_origj(dtype *gout, dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { FINT nf = envs->nf; FINT ix, iy, iz, n; -double *g0 = g; -double *g1 = g0 + envs->g_size * 3; -double *g2 = g1 + envs->g_size * 3; -double *g3 = g2 + envs->g_size * 3; -double s[9]; +dtype *g0 = g; +dtype *g1 = g0 + envs->g_size * 3; +dtype *g2 = g1 + envs->g_size * 3; +dtype *g3 = g2 + envs->g_size * 3; +dtype s[9]; G1E_R_J(g1, g0, envs->i_l+0, envs->j_l+0, 0); G1E_R_J(g2, g0, envs->i_l+0, envs->j_l+1, 0); G1E_R_J(g3, g2, envs->i_l+0, envs->j_l+0, 0); @@ -3511,28 +3512,28 @@ gout[n*1+0] = + s[8]; } else { gout[n*1+0] += + s[8]; }}} -void int1e_zz_origj_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) { +void int1e_zz_origj_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 1}; CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); } -CACHE_SIZE_T int1e_zz_origj_cart(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +CACHE_SIZE_T int1e_zz_origj_cart(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 1}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_zz_origj; return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 0); } -CACHE_SIZE_T int1e_zz_origj_sph(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +CACHE_SIZE_T int1e_zz_origj_sph(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 1}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_zz_origj; return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 0); } -CACHE_SIZE_T int1e_zz_origj_spinor(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +CACHE_SIZE_T int1e_zz_origj_spinor(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 1}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); @@ -3542,12 +3543,12 @@ return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 0); ALL_CINT1E(int1e_zz_origj) ALL_CINT1E_FORTRAN_(int1e_zz_origj) -void CINTgout1e_int1e_r_origj(double *gout, double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +void CINTgout1e_int1e_r_origj(dtype *gout, dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { FINT nf = envs->nf; FINT ix, iy, iz, n; -double *g0 = g; -double *g1 = g0 + envs->g_size * 3; -double s[3]; +dtype *g0 = g; +dtype *g1 = g0 + envs->g_size * 3; +dtype s[3]; G1E_R_J(g1, g0, envs->i_l+0, envs->j_l+0, 0); for (n = 0; n < nf; n++) { ix = idx[0+n*3]; @@ -3565,28 +3566,28 @@ gout[n*3+0] += + s[0]; gout[n*3+1] += + s[1]; gout[n*3+2] += + s[2]; }}} -void int1e_r_origj_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) { +void int1e_r_origj_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { FINT ng[] = {0, 1, 0, 0, 1, 1, 1, 3}; CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); } -CACHE_SIZE_T int1e_r_origj_cart(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +CACHE_SIZE_T int1e_r_origj_cart(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {0, 1, 0, 0, 1, 1, 1, 3}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_r_origj; return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 0); } -CACHE_SIZE_T int1e_r_origj_sph(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +CACHE_SIZE_T int1e_r_origj_sph(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {0, 1, 0, 0, 1, 1, 1, 3}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_r_origj; return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 0); } -CACHE_SIZE_T int1e_r_origj_spinor(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +CACHE_SIZE_T int1e_r_origj_spinor(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {0, 1, 0, 0, 1, 1, 1, 3}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); @@ -3596,14 +3597,14 @@ return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 0); ALL_CINT1E(int1e_r_origj) ALL_CINT1E_FORTRAN_(int1e_r_origj) -void CINTgout1e_int1e_rr_origj(double *gout, double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +void CINTgout1e_int1e_rr_origj(dtype *gout, dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { FINT nf = envs->nf; FINT ix, iy, iz, n; -double *g0 = g; -double *g1 = g0 + envs->g_size * 3; -double *g2 = g1 + envs->g_size * 3; -double *g3 = g2 + envs->g_size * 3; -double s[9]; +dtype *g0 = g; +dtype *g1 = g0 + envs->g_size * 3; +dtype *g2 = g1 + envs->g_size * 3; +dtype *g3 = g2 + envs->g_size * 3; +dtype s[9]; G1E_R_J(g1, g0, envs->i_l+0, envs->j_l+0, 0); G1E_R_J(g2, g0, envs->i_l+0, envs->j_l+1, 0); G1E_R_J(g3, g2, envs->i_l+0, envs->j_l+0, 0); @@ -3641,28 +3642,28 @@ gout[n*9+6] += + s[6]; gout[n*9+7] += + s[7]; gout[n*9+8] += + s[8]; }}} -void int1e_rr_origj_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) { +void int1e_rr_origj_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 9}; CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); } -CACHE_SIZE_T int1e_rr_origj_cart(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +CACHE_SIZE_T int1e_rr_origj_cart(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 9}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_rr_origj; return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 0); } -CACHE_SIZE_T int1e_rr_origj_sph(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +CACHE_SIZE_T int1e_rr_origj_sph(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 9}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_rr_origj; return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 0); } -CACHE_SIZE_T int1e_rr_origj_spinor(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +CACHE_SIZE_T int1e_rr_origj_spinor(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 9}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); @@ -3672,14 +3673,14 @@ return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 0); ALL_CINT1E(int1e_rr_origj) ALL_CINT1E_FORTRAN_(int1e_rr_origj) -void CINTgout1e_int1e_r2_origj(double *gout, double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +void CINTgout1e_int1e_r2_origj(dtype *gout, dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { FINT nf = envs->nf; FINT ix, iy, iz, n; -double *g0 = g; -double *g1 = g0 + envs->g_size * 3; -double *g2 = g1 + envs->g_size * 3; -double *g3 = g2 + envs->g_size * 3; -double s[9]; +dtype *g0 = g; +dtype *g1 = g0 + envs->g_size * 3; +dtype *g2 = g1 + envs->g_size * 3; +dtype *g3 = g2 + envs->g_size * 3; +dtype s[9]; G1E_R_J(g1, g0, envs->i_l+0, envs->j_l+0, 0); G1E_R_J(g2, g0, envs->i_l+0, envs->j_l+1, 0); G1E_R_J(g3, g2, envs->i_l+0, envs->j_l+0, 0); @@ -3701,28 +3702,28 @@ gout[n*1+0] = + s[0] + s[4] + s[8]; } else { gout[n*1+0] += + s[0] + s[4] + s[8]; }}} -void int1e_r2_origj_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) { +void int1e_r2_origj_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 1}; CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); } -CACHE_SIZE_T int1e_r2_origj_cart(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +CACHE_SIZE_T int1e_r2_origj_cart(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 1}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_r2_origj; return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 0); } -CACHE_SIZE_T int1e_r2_origj_sph(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +CACHE_SIZE_T int1e_r2_origj_sph(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 1}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_r2_origj; return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 0); } -CACHE_SIZE_T int1e_r2_origj_spinor(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +CACHE_SIZE_T int1e_r2_origj_spinor(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 1}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); @@ -3732,26 +3733,26 @@ return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 0); ALL_CINT1E(int1e_r2_origj) ALL_CINT1E_FORTRAN_(int1e_r2_origj) -void CINTgout1e_int1e_r4_origj(double *gout, double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +void CINTgout1e_int1e_r4_origj(dtype *gout, dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { FINT nf = envs->nf; FINT ix, iy, iz, n; -double *g0 = g; -double *g1 = g0 + envs->g_size * 3; -double *g2 = g1 + envs->g_size * 3; -double *g3 = g2 + envs->g_size * 3; -double *g4 = g3 + envs->g_size * 3; -double *g5 = g4 + envs->g_size * 3; -double *g6 = g5 + envs->g_size * 3; -double *g7 = g6 + envs->g_size * 3; -double *g8 = g7 + envs->g_size * 3; -double *g9 = g8 + envs->g_size * 3; -double *g10 = g9 + envs->g_size * 3; -double *g11 = g10 + envs->g_size * 3; -double *g12 = g11 + envs->g_size * 3; -double *g13 = g12 + envs->g_size * 3; -double *g14 = g13 + envs->g_size * 3; -double *g15 = g14 + envs->g_size * 3; -double s[81]; +dtype *g0 = g; +dtype *g1 = g0 + envs->g_size * 3; +dtype *g2 = g1 + envs->g_size * 3; +dtype *g3 = g2 + envs->g_size * 3; +dtype *g4 = g3 + envs->g_size * 3; +dtype *g5 = g4 + envs->g_size * 3; +dtype *g6 = g5 + envs->g_size * 3; +dtype *g7 = g6 + envs->g_size * 3; +dtype *g8 = g7 + envs->g_size * 3; +dtype *g9 = g8 + envs->g_size * 3; +dtype *g10 = g9 + envs->g_size * 3; +dtype *g11 = g10 + envs->g_size * 3; +dtype *g12 = g11 + envs->g_size * 3; +dtype *g13 = g12 + envs->g_size * 3; +dtype *g14 = g13 + envs->g_size * 3; +dtype *g15 = g14 + envs->g_size * 3; +dtype s[81]; G1E_R_J(g1, g0, envs->i_l+0, envs->j_l+0, 0); G1E_R_J(g2, g0, envs->i_l+0, envs->j_l+1, 0); G1E_R_J(g3, g2, envs->i_l+0, envs->j_l+0, 0); @@ -3857,28 +3858,28 @@ gout[n*1+0] = + s[0] + 2*s[4] + 2*s[8] + s[40] + 2*s[44] + s[80]; } else { gout[n*1+0] += + s[0] + 2*s[4] + 2*s[8] + s[40] + 2*s[44] + s[80]; }}} -void int1e_r4_origj_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) { +void int1e_r4_origj_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { FINT ng[] = {0, 4, 0, 0, 4, 1, 1, 1}; CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); } -CACHE_SIZE_T int1e_r4_origj_cart(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +CACHE_SIZE_T int1e_r4_origj_cart(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {0, 4, 0, 0, 4, 1, 1, 1}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_r4_origj; return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 0); } -CACHE_SIZE_T int1e_r4_origj_sph(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +CACHE_SIZE_T int1e_r4_origj_sph(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {0, 4, 0, 0, 4, 1, 1, 1}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_r4_origj; return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 0); } -CACHE_SIZE_T int1e_r4_origj_spinor(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +CACHE_SIZE_T int1e_r4_origj_spinor(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {0, 4, 0, 0, 4, 1, 1, 1}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); @@ -3888,26 +3889,26 @@ return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 0); ALL_CINT1E(int1e_r4_origj) ALL_CINT1E_FORTRAN_(int1e_r4_origj) -void CINTgout1e_int1e_p4(double *gout, double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +void CINTgout1e_int1e_p4(dtype *gout, dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { FINT nf = envs->nf; FINT ix, iy, iz, n; -double *g0 = g; -double *g1 = g0 + envs->g_size * 3; -double *g2 = g1 + envs->g_size * 3; -double *g3 = g2 + envs->g_size * 3; -double *g4 = g3 + envs->g_size * 3; -double *g5 = g4 + envs->g_size * 3; -double *g6 = g5 + envs->g_size * 3; -double *g7 = g6 + envs->g_size * 3; -double *g8 = g7 + envs->g_size * 3; -double *g9 = g8 + envs->g_size * 3; -double *g10 = g9 + envs->g_size * 3; -double *g11 = g10 + envs->g_size * 3; -double *g12 = g11 + envs->g_size * 3; -double *g13 = g12 + envs->g_size * 3; -double *g14 = g13 + envs->g_size * 3; -double *g15 = g14 + envs->g_size * 3; -double s[81]; +dtype *g0 = g; +dtype *g1 = g0 + envs->g_size * 3; +dtype *g2 = g1 + envs->g_size * 3; +dtype *g3 = g2 + envs->g_size * 3; +dtype *g4 = g3 + envs->g_size * 3; +dtype *g5 = g4 + envs->g_size * 3; +dtype *g6 = g5 + envs->g_size * 3; +dtype *g7 = g6 + envs->g_size * 3; +dtype *g8 = g7 + envs->g_size * 3; +dtype *g9 = g8 + envs->g_size * 3; +dtype *g10 = g9 + envs->g_size * 3; +dtype *g11 = g10 + envs->g_size * 3; +dtype *g12 = g11 + envs->g_size * 3; +dtype *g13 = g12 + envs->g_size * 3; +dtype *g14 = g13 + envs->g_size * 3; +dtype *g15 = g14 + envs->g_size * 3; +dtype s[81]; G1E_D_J(g1, g0, envs->i_l+2, envs->j_l+0, 0); G1E_D_J(g2, g0, envs->i_l+2, envs->j_l+1, 0); G1E_D_J(g3, g2, envs->i_l+2, envs->j_l+0, 0); @@ -4013,28 +4014,28 @@ gout[n*1+0] = + s[0] + 2*s[4] + 2*s[8] + s[40] + 2*s[44] + s[80]; } else { gout[n*1+0] += + s[0] + 2*s[4] + 2*s[8] + s[40] + 2*s[44] + s[80]; }}} -void int1e_p4_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) { +void int1e_p4_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { FINT ng[] = {2, 2, 0, 0, 4, 1, 1, 1}; CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); } -CACHE_SIZE_T int1e_p4_cart(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +CACHE_SIZE_T int1e_p4_cart(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {2, 2, 0, 0, 4, 1, 1, 1}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_p4; return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 0); } -CACHE_SIZE_T int1e_p4_sph(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +CACHE_SIZE_T int1e_p4_sph(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {2, 2, 0, 0, 4, 1, 1, 1}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_p4; return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 0); } -CACHE_SIZE_T int1e_p4_spinor(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +CACHE_SIZE_T int1e_p4_spinor(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {2, 2, 0, 0, 4, 1, 1, 1}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); @@ -4044,18 +4045,18 @@ return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 0); ALL_CINT1E(int1e_p4) ALL_CINT1E_FORTRAN_(int1e_p4) -void CINTgout1e_int1e_prinvp(double *gout, double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +void CINTgout1e_int1e_prinvp(dtype *gout, dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { FINT nf = envs->nf; FINT nrys_roots = envs->nrys_roots; FINT ix, iy, iz, n, i; -double *g0 = g; -double *g1 = g0 + envs->g_size * 3; -double *g2 = g1 + envs->g_size * 3; -double *g3 = g2 + envs->g_size * 3; +dtype *g0 = g; +dtype *g1 = g0 + envs->g_size * 3; +dtype *g2 = g1 + envs->g_size * 3; +dtype *g3 = g2 + envs->g_size * 3; G2E_D_J(g1, g0, envs->i_l+1, envs->j_l+0, 0, 0); G2E_D_I(g2, g0, envs->i_l+0, envs->j_l, 0, 0); G2E_D_I(g3, g1, envs->i_l+0, envs->j_l, 0, 0); -double s[9]; +dtype s[9]; for (n = 0; n < nf; n++) { ix = idx[0+n*3]; iy = idx[1+n*3]; @@ -4077,28 +4078,28 @@ gout[n*1+0] = + s[0] + s[4] + s[8]; } else { gout[n*1+0] += + s[0] + s[4] + s[8]; }}} -void int1e_prinvp_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) { +void int1e_prinvp_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { FINT ng[] = {1, 1, 0, 0, 2, 1, 0, 1}; CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); } -CACHE_SIZE_T int1e_prinvp_cart(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +CACHE_SIZE_T int1e_prinvp_cart(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {1, 1, 0, 0, 2, 1, 0, 1}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_prinvp; return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 1); } -CACHE_SIZE_T int1e_prinvp_sph(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +CACHE_SIZE_T int1e_prinvp_sph(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {1, 1, 0, 0, 2, 1, 0, 1}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_prinvp; return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 1); } -CACHE_SIZE_T int1e_prinvp_spinor(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +CACHE_SIZE_T int1e_prinvp_spinor(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {1, 1, 0, 0, 2, 1, 0, 1}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); @@ -4108,18 +4109,18 @@ return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 1); ALL_CINT1E(int1e_prinvp) ALL_CINT1E_FORTRAN_(int1e_prinvp) -void CINTgout1e_int1e_prinvxp(double *gout, double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +void CINTgout1e_int1e_prinvxp(dtype *gout, dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { FINT nf = envs->nf; FINT nrys_roots = envs->nrys_roots; FINT ix, iy, iz, n, i; -double *g0 = g; -double *g1 = g0 + envs->g_size * 3; -double *g2 = g1 + envs->g_size * 3; -double *g3 = g2 + envs->g_size * 3; +dtype *g0 = g; +dtype *g1 = g0 + envs->g_size * 3; +dtype *g2 = g1 + envs->g_size * 3; +dtype *g3 = g2 + envs->g_size * 3; G2E_D_J(g1, g0, envs->i_l+1, envs->j_l+0, 0, 0); G2E_D_I(g2, g0, envs->i_l+0, envs->j_l, 0, 0); G2E_D_I(g3, g1, envs->i_l+0, envs->j_l, 0, 0); -double s[9]; +dtype s[9]; for (n = 0; n < nf; n++) { ix = idx[0+n*3]; iy = idx[1+n*3]; @@ -4145,28 +4146,28 @@ gout[n*3+0] += + s[5] - s[7]; gout[n*3+1] += + s[6] - s[2]; gout[n*3+2] += + s[1] - s[3]; }}} -void int1e_prinvxp_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) { +void int1e_prinvxp_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { FINT ng[] = {1, 1, 0, 0, 2, 1, 0, 3}; CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); } -CACHE_SIZE_T int1e_prinvxp_cart(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +CACHE_SIZE_T int1e_prinvxp_cart(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {1, 1, 0, 0, 2, 1, 0, 3}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_prinvxp; return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 1); } -CACHE_SIZE_T int1e_prinvxp_sph(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +CACHE_SIZE_T int1e_prinvxp_sph(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {1, 1, 0, 0, 2, 1, 0, 3}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_prinvxp; return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 1); } -CACHE_SIZE_T int1e_prinvxp_spinor(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +CACHE_SIZE_T int1e_prinvxp_spinor(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {1, 1, 0, 0, 2, 1, 0, 3}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); @@ -4176,18 +4177,18 @@ return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 1); ALL_CINT1E(int1e_prinvxp) ALL_CINT1E_FORTRAN_(int1e_prinvxp) -void CINTgout1e_int1e_pnucxp(double *gout, double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +void CINTgout1e_int1e_pnucxp(dtype *gout, dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { FINT nf = envs->nf; FINT nrys_roots = envs->nrys_roots; FINT ix, iy, iz, n, i; -double *g0 = g; -double *g1 = g0 + envs->g_size * 3; -double *g2 = g1 + envs->g_size * 3; -double *g3 = g2 + envs->g_size * 3; +dtype *g0 = g; +dtype *g1 = g0 + envs->g_size * 3; +dtype *g2 = g1 + envs->g_size * 3; +dtype *g3 = g2 + envs->g_size * 3; G2E_D_J(g1, g0, envs->i_l+1, envs->j_l+0, 0, 0); G2E_D_I(g2, g0, envs->i_l+0, envs->j_l, 0, 0); G2E_D_I(g3, g1, envs->i_l+0, envs->j_l, 0, 0); -double s[9]; +dtype s[9]; for (n = 0; n < nf; n++) { ix = idx[0+n*3]; iy = idx[1+n*3]; @@ -4213,28 +4214,28 @@ gout[n*3+0] += + s[5] - s[7]; gout[n*3+1] += + s[6] - s[2]; gout[n*3+2] += + s[1] - s[3]; }}} -void int1e_pnucxp_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) { +void int1e_pnucxp_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { FINT ng[] = {1, 1, 0, 0, 2, 1, 0, 3}; CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); } -CACHE_SIZE_T int1e_pnucxp_cart(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +CACHE_SIZE_T int1e_pnucxp_cart(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {1, 1, 0, 0, 2, 1, 0, 3}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_pnucxp; return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 2); } -CACHE_SIZE_T int1e_pnucxp_sph(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +CACHE_SIZE_T int1e_pnucxp_sph(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {1, 1, 0, 0, 2, 1, 0, 3}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_pnucxp; return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 2); } -CACHE_SIZE_T int1e_pnucxp_spinor(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +CACHE_SIZE_T int1e_pnucxp_spinor(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {1, 1, 0, 0, 2, 1, 0, 3}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); @@ -4244,18 +4245,18 @@ return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 2); ALL_CINT1E(int1e_pnucxp) ALL_CINT1E_FORTRAN_(int1e_pnucxp) -void CINTgout1e_int1e_irp(double *gout, double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +void CINTgout1e_int1e_irp(dtype *gout, dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { FINT nf = envs->nf; FINT ix, iy, iz, n; -double *g0 = g; -double *g1 = g0 + envs->g_size * 3; -double *g2 = g1 + envs->g_size * 3; -double *g3 = g2 + envs->g_size * 3; -double drj[3]; +dtype *g0 = g; +dtype *g1 = g0 + envs->g_size * 3; +dtype *g2 = g1 + envs->g_size * 3; +dtype *g3 = g2 + envs->g_size * 3; +dtype drj[3]; drj[0] = envs->rj[0] - envs->env[PTR_COMMON_ORIG+0]; drj[1] = envs->rj[1] - envs->env[PTR_COMMON_ORIG+1]; drj[2] = envs->rj[2] - envs->env[PTR_COMMON_ORIG+2]; -double s[9]; +dtype s[9]; G1E_D_J(g1, g0, envs->i_l+0, envs->j_l+0, 0); G1E_RCJ(g2, g0, envs->i_l+0, envs->j_l+1, 0); G1E_D_J(g3, g2, envs->i_l+0, envs->j_l+0, 0); @@ -4293,28 +4294,28 @@ gout[n*9+6] += + s[6]; gout[n*9+7] += + s[7]; gout[n*9+8] += + s[8]; }}} -void int1e_irp_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) { +void int1e_irp_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 9}; CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); } -CACHE_SIZE_T int1e_irp_cart(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +CACHE_SIZE_T int1e_irp_cart(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 9}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_irp; return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 0); } -CACHE_SIZE_T int1e_irp_sph(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +CACHE_SIZE_T int1e_irp_sph(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 9}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_irp; return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 0); } -CACHE_SIZE_T int1e_irp_spinor(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +CACHE_SIZE_T int1e_irp_spinor(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 9}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); @@ -4324,22 +4325,22 @@ return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 0); ALL_CINT1E(int1e_irp) ALL_CINT1E_FORTRAN_(int1e_irp) -void CINTgout1e_int1e_irrp(double *gout, double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +void CINTgout1e_int1e_irrp(dtype *gout, dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { FINT nf = envs->nf; FINT ix, iy, iz, n; -double *g0 = g; -double *g1 = g0 + envs->g_size * 3; -double *g2 = g1 + envs->g_size * 3; -double *g3 = g2 + envs->g_size * 3; -double *g4 = g3 + envs->g_size * 3; -double *g5 = g4 + envs->g_size * 3; -double *g6 = g5 + envs->g_size * 3; -double *g7 = g6 + envs->g_size * 3; -double drj[3]; +dtype *g0 = g; +dtype *g1 = g0 + envs->g_size * 3; +dtype *g2 = g1 + envs->g_size * 3; +dtype *g3 = g2 + envs->g_size * 3; +dtype *g4 = g3 + envs->g_size * 3; +dtype *g5 = g4 + envs->g_size * 3; +dtype *g6 = g5 + envs->g_size * 3; +dtype *g7 = g6 + envs->g_size * 3; +dtype drj[3]; drj[0] = envs->rj[0] - envs->env[PTR_COMMON_ORIG+0]; drj[1] = envs->rj[1] - envs->env[PTR_COMMON_ORIG+1]; drj[2] = envs->rj[2] - envs->env[PTR_COMMON_ORIG+2]; -double s[27]; +dtype s[27]; G1E_D_J(g1, g0, envs->i_l+0, envs->j_l+0, 0); G1E_RCJ(g2, g0, envs->i_l+0, envs->j_l+1, 0); G1E_D_J(g3, g2, envs->i_l+0, envs->j_l+0, 0); @@ -4435,28 +4436,28 @@ gout[n*27+24] += + s[24]; gout[n*27+25] += + s[25]; gout[n*27+26] += + s[26]; }}} -void int1e_irrp_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) { +void int1e_irrp_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { FINT ng[] = {0, 3, 0, 0, 3, 1, 1, 27}; CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); } -CACHE_SIZE_T int1e_irrp_cart(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +CACHE_SIZE_T int1e_irrp_cart(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {0, 3, 0, 0, 3, 1, 1, 27}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_irrp; return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 0); } -CACHE_SIZE_T int1e_irrp_sph(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +CACHE_SIZE_T int1e_irrp_sph(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {0, 3, 0, 0, 3, 1, 1, 27}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_irrp; return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 0); } -CACHE_SIZE_T int1e_irrp_spinor(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +CACHE_SIZE_T int1e_irrp_spinor(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {0, 3, 0, 0, 3, 1, 1, 27}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); @@ -4466,22 +4467,22 @@ return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 0); ALL_CINT1E(int1e_irrp) ALL_CINT1E_FORTRAN_(int1e_irrp) -void CINTgout1e_int1e_irpr(double *gout, double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +void CINTgout1e_int1e_irpr(dtype *gout, dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { FINT nf = envs->nf; FINT ix, iy, iz, n; -double *g0 = g; -double *g1 = g0 + envs->g_size * 3; -double *g2 = g1 + envs->g_size * 3; -double *g3 = g2 + envs->g_size * 3; -double *g4 = g3 + envs->g_size * 3; -double *g5 = g4 + envs->g_size * 3; -double *g6 = g5 + envs->g_size * 3; -double *g7 = g6 + envs->g_size * 3; -double drj[3]; +dtype *g0 = g; +dtype *g1 = g0 + envs->g_size * 3; +dtype *g2 = g1 + envs->g_size * 3; +dtype *g3 = g2 + envs->g_size * 3; +dtype *g4 = g3 + envs->g_size * 3; +dtype *g5 = g4 + envs->g_size * 3; +dtype *g6 = g5 + envs->g_size * 3; +dtype *g7 = g6 + envs->g_size * 3; +dtype drj[3]; drj[0] = envs->rj[0] - envs->env[PTR_COMMON_ORIG+0]; drj[1] = envs->rj[1] - envs->env[PTR_COMMON_ORIG+1]; drj[2] = envs->rj[2] - envs->env[PTR_COMMON_ORIG+2]; -double s[27]; +dtype s[27]; G1E_RCJ(g1, g0, envs->i_l+0, envs->j_l+0, 0); G1E_D_J(g2, g0, envs->i_l+0, envs->j_l+1, 0); G1E_RCJ(g3, g2, envs->i_l+0, envs->j_l+0, 0); @@ -4577,28 +4578,28 @@ gout[n*27+24] += + s[24]; gout[n*27+25] += + s[25]; gout[n*27+26] += + s[26]; }}} -void int1e_irpr_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) { +void int1e_irpr_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { FINT ng[] = {0, 3, 0, 0, 3, 1, 1, 27}; CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); } -CACHE_SIZE_T int1e_irpr_cart(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +CACHE_SIZE_T int1e_irpr_cart(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {0, 3, 0, 0, 3, 1, 1, 27}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_irpr; return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 0); } -CACHE_SIZE_T int1e_irpr_sph(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +CACHE_SIZE_T int1e_irpr_sph(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {0, 3, 0, 0, 3, 1, 1, 27}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_irpr; return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 0); } -CACHE_SIZE_T int1e_irpr_spinor(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +CACHE_SIZE_T int1e_irpr_spinor(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {0, 3, 0, 0, 3, 1, 1, 27}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); @@ -4608,14 +4609,14 @@ return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 0); ALL_CINT1E(int1e_irpr) ALL_CINT1E_FORTRAN_(int1e_irpr) -void CINTgout1e_int1e_ggovlp(double *gout, double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +void CINTgout1e_int1e_ggovlp(dtype *gout, dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { FINT nf = envs->nf; FINT ix, iy, iz, n; -double *g0 = g; -double *g1 = g0 + envs->g_size * 3; -double *g2 = g1 + envs->g_size * 3; -double *g3 = g2 + envs->g_size * 3; -double rirj[3], c[9]; +dtype *g0 = g; +dtype *g1 = g0 + envs->g_size * 3; +dtype *g2 = g1 + envs->g_size * 3; +dtype *g3 = g2 + envs->g_size * 3; +dtype rirj[3], c[9]; rirj[0] = envs->ri[0] - envs->rj[0]; rirj[1] = envs->ri[1] - envs->rj[1]; rirj[2] = envs->ri[2] - envs->rj[2]; @@ -4628,7 +4629,7 @@ c[5] = 1 * rirj[1] * rirj[2]; c[6] = 1 * rirj[2] * rirj[0]; c[7] = 1 * rirj[2] * rirj[1]; c[8] = 1 * rirj[2] * rirj[2]; -double s[9]; +dtype s[9]; G1E_R0J(g1, g0, envs->i_l+0, envs->j_l+0, 0); G1E_R0J(g2, g0, envs->i_l+0, envs->j_l+1, 0); G1E_R0J(g3, g2, envs->i_l+0, envs->j_l+0, 0); @@ -4666,12 +4667,12 @@ gout[n*9+6] += - c[1]*s[5] + c[4]*s[2] + c[2]*s[4] - c[5]*s[1]; gout[n*9+7] += - c[2]*s[3] + c[5]*s[0] + c[0]*s[5] - c[3]*s[2]; gout[n*9+8] += - c[0]*s[4] + 2*c[1]*s[3] - c[4]*s[0]; }}} -void int1e_ggovlp_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) { +void int1e_ggovlp_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 9}; CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); } -CACHE_SIZE_T int1e_ggovlp_cart(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +CACHE_SIZE_T int1e_ggovlp_cart(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 9}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); @@ -4679,8 +4680,8 @@ envs.f_gout = &CINTgout1e_int1e_ggovlp; envs.common_factor *= 0.25; return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 0); } -CACHE_SIZE_T int1e_ggovlp_sph(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +CACHE_SIZE_T int1e_ggovlp_sph(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 9}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); @@ -4688,8 +4689,8 @@ envs.f_gout = &CINTgout1e_int1e_ggovlp; envs.common_factor *= 0.25; return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 0); } -CACHE_SIZE_T int1e_ggovlp_spinor(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +CACHE_SIZE_T int1e_ggovlp_spinor(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 9}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); @@ -4700,26 +4701,26 @@ return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 0); ALL_CINT1E(int1e_ggovlp) ALL_CINT1E_FORTRAN_(int1e_ggovlp) -void CINTgout1e_int1e_ggkin(double *gout, double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +void CINTgout1e_int1e_ggkin(dtype *gout, dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { FINT nf = envs->nf; FINT ix, iy, iz, n; -double *g0 = g; -double *g1 = g0 + envs->g_size * 3; -double *g2 = g1 + envs->g_size * 3; -double *g3 = g2 + envs->g_size * 3; -double *g4 = g3 + envs->g_size * 3; -double *g5 = g4 + envs->g_size * 3; -double *g6 = g5 + envs->g_size * 3; -double *g7 = g6 + envs->g_size * 3; -double *g8 = g7 + envs->g_size * 3; -double *g9 = g8 + envs->g_size * 3; -double *g10 = g9 + envs->g_size * 3; -double *g11 = g10 + envs->g_size * 3; -double *g12 = g11 + envs->g_size * 3; -double *g13 = g12 + envs->g_size * 3; -double *g14 = g13 + envs->g_size * 3; -double *g15 = g14 + envs->g_size * 3; -double rirj[3], c[9]; +dtype *g0 = g; +dtype *g1 = g0 + envs->g_size * 3; +dtype *g2 = g1 + envs->g_size * 3; +dtype *g3 = g2 + envs->g_size * 3; +dtype *g4 = g3 + envs->g_size * 3; +dtype *g5 = g4 + envs->g_size * 3; +dtype *g6 = g5 + envs->g_size * 3; +dtype *g7 = g6 + envs->g_size * 3; +dtype *g8 = g7 + envs->g_size * 3; +dtype *g9 = g8 + envs->g_size * 3; +dtype *g10 = g9 + envs->g_size * 3; +dtype *g11 = g10 + envs->g_size * 3; +dtype *g12 = g11 + envs->g_size * 3; +dtype *g13 = g12 + envs->g_size * 3; +dtype *g14 = g13 + envs->g_size * 3; +dtype *g15 = g14 + envs->g_size * 3; +dtype rirj[3], c[9]; rirj[0] = envs->ri[0] - envs->rj[0]; rirj[1] = envs->ri[1] - envs->rj[1]; rirj[2] = envs->ri[2] - envs->rj[2]; @@ -4732,7 +4733,7 @@ c[5] = 1 * rirj[1] * rirj[2]; c[6] = 1 * rirj[2] * rirj[0]; c[7] = 1 * rirj[2] * rirj[1]; c[8] = 1 * rirj[2] * rirj[2]; -double s[81]; +dtype s[81]; G1E_D_J(g1, g0, envs->i_l+0, envs->j_l+0, 0); G1E_D_J(g2, g0, envs->i_l+0, envs->j_l+1, 0); G1E_D_J(g3, g2, envs->i_l+0, envs->j_l+0, 0); @@ -4854,12 +4855,12 @@ gout[n*9+6] += + c[1]*s[45] - c[4]*s[18] - c[2]*s[36] + c[5]*s[9] + c[1]*s[49] - gout[n*9+7] += + c[2]*s[27] - c[5]*s[0] - c[0]*s[45] + c[3]*s[18] + c[2]*s[31] - c[5]*s[4] - c[0]*s[49] + c[3]*s[22] + c[2]*s[35] - c[5]*s[8] - c[0]*s[53] + c[3]*s[26]; gout[n*9+8] += + c[0]*s[36] -2*c[1]*s[27] + c[4]*s[0] + c[0]*s[40] -2*c[1]*s[31] + c[4]*s[4] + c[0]*s[44] -2*c[1]*s[35] + c[4]*s[8]; }}} -void int1e_ggkin_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) { +void int1e_ggkin_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { FINT ng[] = {0, 4, 0, 0, 4, 1, 1, 9}; CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); } -CACHE_SIZE_T int1e_ggkin_cart(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +CACHE_SIZE_T int1e_ggkin_cart(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {0, 4, 0, 0, 4, 1, 1, 9}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); @@ -4867,8 +4868,8 @@ envs.f_gout = &CINTgout1e_int1e_ggkin; envs.common_factor *= 0.125; return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 0); } -CACHE_SIZE_T int1e_ggkin_sph(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +CACHE_SIZE_T int1e_ggkin_sph(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {0, 4, 0, 0, 4, 1, 1, 9}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); @@ -4876,8 +4877,8 @@ envs.f_gout = &CINTgout1e_int1e_ggkin; envs.common_factor *= 0.125; return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 0); } -CACHE_SIZE_T int1e_ggkin_spinor(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +CACHE_SIZE_T int1e_ggkin_spinor(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {0, 4, 0, 0, 4, 1, 1, 9}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); @@ -4888,15 +4889,15 @@ return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 0); ALL_CINT1E(int1e_ggkin) ALL_CINT1E_FORTRAN_(int1e_ggkin) -void CINTgout1e_int1e_ggnuc(double *gout, double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +void CINTgout1e_int1e_ggnuc(dtype *gout, dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { FINT nf = envs->nf; FINT nrys_roots = envs->nrys_roots; FINT ix, iy, iz, n, i; -double *g0 = g; -double *g1 = g0 + envs->g_size * 3; -double *g2 = g1 + envs->g_size * 3; -double *g3 = g2 + envs->g_size * 3; -double rirj[3], c[9]; +dtype *g0 = g; +dtype *g1 = g0 + envs->g_size * 3; +dtype *g2 = g1 + envs->g_size * 3; +dtype *g3 = g2 + envs->g_size * 3; +dtype rirj[3], c[9]; rirj[0] = envs->ri[0] - envs->rj[0]; rirj[1] = envs->ri[1] - envs->rj[1]; rirj[2] = envs->ri[2] - envs->rj[2]; @@ -4912,7 +4913,7 @@ c[8] = 1 * rirj[2] * rirj[2]; G2E_R0J(g1, g0, envs->i_l+0, envs->j_l+0, 0, 0); G2E_R0J(g2, g0, envs->i_l+0, envs->j_l+1, 0, 0); G2E_R0J(g3, g2, envs->i_l+0, envs->j_l+0, 0, 0); -double s[9]; +dtype s[9]; for (n = 0; n < nf; n++) { ix = idx[0+n*3]; iy = idx[1+n*3]; @@ -4950,12 +4951,12 @@ gout[n*9+6] += - c[1]*s[5] + c[4]*s[2] + c[2]*s[4] - c[5]*s[1]; gout[n*9+7] += - c[2]*s[3] + c[5]*s[0] + c[0]*s[5] - c[3]*s[2]; gout[n*9+8] += - c[0]*s[4] + 2*c[1]*s[3] - c[4]*s[0]; }}} -void int1e_ggnuc_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) { +void int1e_ggnuc_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { FINT ng[] = {0, 2, 0, 0, 2, 1, 0, 9}; CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); } -CACHE_SIZE_T int1e_ggnuc_cart(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +CACHE_SIZE_T int1e_ggnuc_cart(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {0, 2, 0, 0, 2, 1, 0, 9}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); @@ -4963,8 +4964,8 @@ envs.f_gout = &CINTgout1e_int1e_ggnuc; envs.common_factor *= 0.25; return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 2); } -CACHE_SIZE_T int1e_ggnuc_sph(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +CACHE_SIZE_T int1e_ggnuc_sph(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {0, 2, 0, 0, 2, 1, 0, 9}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); @@ -4972,8 +4973,8 @@ envs.f_gout = &CINTgout1e_int1e_ggnuc; envs.common_factor *= 0.25; return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 2); } -CACHE_SIZE_T int1e_ggnuc_spinor(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +CACHE_SIZE_T int1e_ggnuc_spinor(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {0, 2, 0, 0, 2, 1, 0, 9}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); @@ -4984,25 +4985,25 @@ return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 2); ALL_CINT1E(int1e_ggnuc) ALL_CINT1E_FORTRAN_(int1e_ggnuc) -void CINTgout1e_int1e_grjxp(double *gout, double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +void CINTgout1e_int1e_grjxp(dtype *gout, dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { FINT nf = envs->nf; FINT ix, iy, iz, n; -double *g0 = g; -double *g1 = g0 + envs->g_size * 3; -double *g2 = g1 + envs->g_size * 3; -double *g3 = g2 + envs->g_size * 3; -double *g4 = g3 + envs->g_size * 3; -double *g5 = g4 + envs->g_size * 3; -double *g6 = g5 + envs->g_size * 3; -double *g7 = g6 + envs->g_size * 3; -double rirj[3], c[3]; +dtype *g0 = g; +dtype *g1 = g0 + envs->g_size * 3; +dtype *g2 = g1 + envs->g_size * 3; +dtype *g3 = g2 + envs->g_size * 3; +dtype *g4 = g3 + envs->g_size * 3; +dtype *g5 = g4 + envs->g_size * 3; +dtype *g6 = g5 + envs->g_size * 3; +dtype *g7 = g6 + envs->g_size * 3; +dtype rirj[3], c[3]; rirj[0] = envs->ri[0] - envs->rj[0]; rirj[1] = envs->ri[1] - envs->rj[1]; rirj[2] = envs->ri[2] - envs->rj[2]; c[0] = 1 * rirj[0]; c[1] = 1 * rirj[1]; c[2] = 1 * rirj[2]; -double s[27]; +dtype s[27]; G1E_D_J(g1, g0, envs->i_l+0, envs->j_l+0, 0); G1E_R_J(g2, g0, envs->i_l+0, envs->j_l+1, 0); G1E_D_J(g3, g2, envs->i_l+0, envs->j_l+0, 0); @@ -5062,12 +5063,12 @@ gout[n*9+6] += + c[0]*s[14] - c[1]*s[5] - c[0]*s[16] + c[1]*s[7]; gout[n*9+7] += + c[0]*s[15] - c[1]*s[6] - c[0]*s[11] + c[1]*s[2]; gout[n*9+8] += + c[0]*s[10] - c[1]*s[1] - c[0]*s[12] + c[1]*s[3]; }}} -void int1e_grjxp_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) { +void int1e_grjxp_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { FINT ng[] = {0, 3, 0, 0, 3, 1, 1, 9}; CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); } -CACHE_SIZE_T int1e_grjxp_cart(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +CACHE_SIZE_T int1e_grjxp_cart(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {0, 3, 0, 0, 3, 1, 1, 9}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); @@ -5075,8 +5076,8 @@ envs.f_gout = &CINTgout1e_int1e_grjxp; envs.common_factor *= 0.5; return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 0); } -CACHE_SIZE_T int1e_grjxp_sph(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +CACHE_SIZE_T int1e_grjxp_sph(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {0, 3, 0, 0, 3, 1, 1, 9}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); @@ -5084,8 +5085,8 @@ envs.f_gout = &CINTgout1e_int1e_grjxp; envs.common_factor *= 0.5; return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 0); } -CACHE_SIZE_T int1e_grjxp_spinor(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +CACHE_SIZE_T int1e_grjxp_spinor(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {0, 3, 0, 0, 3, 1, 1, 9}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); @@ -5096,12 +5097,12 @@ return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 0); ALL_CINT1E(int1e_grjxp) ALL_CINT1E_FORTRAN_(int1e_grjxp) -void CINTgout1e_int1e_rinv(double *gout, double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +void CINTgout1e_int1e_rinv(dtype *gout, dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { FINT nf = envs->nf; FINT nrys_roots = envs->nrys_roots; FINT ix, iy, iz, n, i; -double *g0 = g; -double s[1]; +dtype *g0 = g; +dtype s[1]; for (n = 0; n < nf; n++) { ix = idx[0+n*3]; iy = idx[1+n*3]; @@ -5115,28 +5116,28 @@ gout[n*1+0] = + s[0]; } else { gout[n*1+0] += + s[0]; }}} -void int1e_rinv_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) { +void int1e_rinv_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { FINT ng[] = {0, 0, 0, 0, 0, 1, 0, 1}; CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); } -CACHE_SIZE_T int1e_rinv_cart(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +CACHE_SIZE_T int1e_rinv_cart(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {0, 0, 0, 0, 0, 1, 0, 1}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_rinv; return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 1); } -CACHE_SIZE_T int1e_rinv_sph(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +CACHE_SIZE_T int1e_rinv_sph(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {0, 0, 0, 0, 0, 1, 0, 1}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_rinv; return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 1); } -CACHE_SIZE_T int1e_rinv_spinor(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +CACHE_SIZE_T int1e_rinv_spinor(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {0, 0, 0, 0, 0, 1, 0, 1}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); @@ -5146,17 +5147,17 @@ return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 1); ALL_CINT1E(int1e_rinv) ALL_CINT1E_FORTRAN_(int1e_rinv) -void CINTgout1e_int1e_drinv(double *gout, double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +void CINTgout1e_int1e_drinv(dtype *gout, dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { FINT nf = envs->nf; FINT nrys_roots = envs->nrys_roots; FINT ix, iy, iz, n, i; -double *g0 = g; -double *g1 = g0 + envs->g_size * 3; -double *g2 = g1 + envs->g_size * 3; +dtype *g0 = g; +dtype *g1 = g0 + envs->g_size * 3; +dtype *g2 = g1 + envs->g_size * 3; G2E_D_J(g1, g0, envs->i_l+0, envs->j_l+0, 0, 0); G2E_D_I(g2, g0, envs->i_l+0, envs->j_l+0, 0, 0); for (ix = 0; ix < envs->g_size * 3; ix++) {g1[ix] += g2[ix];} -double s[3]; +dtype s[3]; for (n = 0; n < nf; n++) { ix = idx[0+n*3]; iy = idx[1+n*3]; @@ -5176,28 +5177,28 @@ gout[n*3+0] += + s[0]; gout[n*3+1] += + s[1]; gout[n*3+2] += + s[2]; }}} -void int1e_drinv_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) { +void int1e_drinv_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { FINT ng[] = {1, 1, 0, 0, 1, 1, 0, 3}; CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); } -CACHE_SIZE_T int1e_drinv_cart(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +CACHE_SIZE_T int1e_drinv_cart(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {1, 1, 0, 0, 1, 1, 0, 3}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_drinv; return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 1); } -CACHE_SIZE_T int1e_drinv_sph(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +CACHE_SIZE_T int1e_drinv_sph(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {1, 1, 0, 0, 1, 1, 0, 3}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_drinv; return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 1); } -CACHE_SIZE_T int1e_drinv_spinor(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +CACHE_SIZE_T int1e_drinv_spinor(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {1, 1, 0, 0, 1, 1, 0, 3}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); @@ -5214,12 +5215,12 @@ ALL_CINT1E_FORTRAN_(int1e_drinv) //#include -*/void CINTgout1e_int1e_ipovlp(double *gout, double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +*/void CINTgout1e_int1e_ipovlp(dtype *gout, dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { FINT nf = envs->nf; FINT ix, iy, iz, n; -double *g0 = g; -double *g1 = g0 + envs->g_size * 3; -double s[3]; +dtype *g0 = g; +dtype *g1 = g0 + envs->g_size * 3; +dtype s[3]; G1E_D_I(g1, g0, envs->i_l+0, envs->j_l, 0); for (n = 0; n < nf; n++) { ix = idx[0+n*3]; @@ -5237,12 +5238,12 @@ gout[n*3+0] += + s[0]; gout[n*3+1] += + s[1]; gout[n*3+2] += + s[2]; }}} -/*void int1e_ipovlp_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) { +/*void int1e_ipovlp_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { FINT ng[] = {1, 0, 0, 0, 1, 1, 1, 3}; CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); } -CACHE_SIZE_T int1e_ipovlp_cart(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +CACHE_SIZE_T int1e_ipovlp_cart(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {1, 0, 0, 0, 1, 1, 1, 3}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); @@ -5250,8 +5251,8 @@ envs.f_gout = &CINTgout1e_int1e_ipovlp; return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 0); } */ -CACHE_SIZE_T int1e_ipovlp_sph(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +CACHE_SIZE_T int1e_ipovlp_sph(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {1, 0, 0, 0, 1, 1, 1, 3}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); @@ -5262,8 +5263,8 @@ envs.f_gout = &CINTgout1e_int1e_ipovlp; #endif return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 0); } /* -CACHE_SIZE_T int1e_ipovlp_spinor(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +CACHE_SIZE_T int1e_ipovlp_spinor(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {1, 0, 0, 0, 1, 1, 1, 3}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); @@ -5273,12 +5274,12 @@ return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 0); ALL_CINT1E(int1e_ipovlp) ALL_CINT1E_FORTRAN_(int1e_ipovlp) -void CINTgout1e_int1e_ovlpip(double *gout, double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +void CINTgout1e_int1e_ovlpip(dtype *gout, dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { FINT nf = envs->nf; FINT ix, iy, iz, n; -double *g0 = g; -double *g1 = g0 + envs->g_size * 3; -double s[3]; +dtype *g0 = g; +dtype *g1 = g0 + envs->g_size * 3; +dtype s[3]; G1E_D_J(g1, g0, envs->i_l+0, envs->j_l+0, 0); for (n = 0; n < nf; n++) { ix = idx[0+n*3]; @@ -5296,28 +5297,28 @@ gout[n*3+0] += + s[0]; gout[n*3+1] += + s[1]; gout[n*3+2] += + s[2]; }}} -void int1e_ovlpip_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) { +void int1e_ovlpip_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { FINT ng[] = {0, 1, 0, 0, 1, 1, 1, 3}; CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); } -CACHE_SIZE_T int1e_ovlpip_cart(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +CACHE_SIZE_T int1e_ovlpip_cart(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {0, 1, 0, 0, 1, 1, 1, 3}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_ovlpip; return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 0); } -CACHE_SIZE_T int1e_ovlpip_sph(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +CACHE_SIZE_T int1e_ovlpip_sph(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {0, 1, 0, 0, 1, 1, 1, 3}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_ovlpip; return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 0); } -CACHE_SIZE_T int1e_ovlpip_spinor(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +CACHE_SIZE_T int1e_ovlpip_spinor(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {0, 1, 0, 0, 1, 1, 1, 3}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); @@ -5327,18 +5328,18 @@ return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 0); ALL_CINT1E(int1e_ovlpip) ALL_CINT1E_FORTRAN_(int1e_ovlpip) -*/void CINTgout1e_int1e_ipkin(double *gout, double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +*/void CINTgout1e_int1e_ipkin(dtype *gout, dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { FINT nf = envs->nf; FINT ix, iy, iz, n; -double *g0 = g; -double *g1 = g0 + envs->g_size * 3; -double *g2 = g1 + envs->g_size * 3; -double *g3 = g2 + envs->g_size * 3; -double *g4 = g3 + envs->g_size * 3; -double *g5 = g4 + envs->g_size * 3; -double *g6 = g5 + envs->g_size * 3; -double *g7 = g6 + envs->g_size * 3; -double s[27]; +dtype *g0 = g; +dtype *g1 = g0 + envs->g_size * 3; +dtype *g2 = g1 + envs->g_size * 3; +dtype *g3 = g2 + envs->g_size * 3; +dtype *g4 = g3 + envs->g_size * 3; +dtype *g5 = g4 + envs->g_size * 3; +dtype *g6 = g5 + envs->g_size * 3; +dtype *g7 = g6 + envs->g_size * 3; +dtype s[27]; G1E_D_J(g1, g0, envs->i_l+1, envs->j_l+0, 0); G1E_D_J(g2, g0, envs->i_l+1, envs->j_l+1, 0); G1E_D_J(g3, g2, envs->i_l+1, envs->j_l+0, 0); @@ -5386,12 +5387,12 @@ gout[n*3+0] += - s[0] - s[4] - s[8]; gout[n*3+1] += - s[9] - s[13] - s[17]; gout[n*3+2] += - s[18] - s[22] - s[26]; }}}/* -void int1e_ipkin_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) { +void int1e_ipkin_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { FINT ng[] = {1, 2, 0, 0, 3, 1, 1, 3}; CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); } -CACHE_SIZE_T int1e_ipkin_cart(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +CACHE_SIZE_T int1e_ipkin_cart(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {1, 2, 0, 0, 3, 1, 1, 3}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); @@ -5399,8 +5400,8 @@ envs.f_gout = &CINTgout1e_int1e_ipkin; envs.common_factor *= 0.5; return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 0); } -*/CACHE_SIZE_T int1e_ipkin_sph(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +*/CACHE_SIZE_T int1e_ipkin_sph(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {1, 2, 0, 0, 3, 1, 1, 3}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); @@ -5413,8 +5414,8 @@ envs.f_gout = &CINTgout1e_int1e_ipkin; envs.common_factor *= 0.5; return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 0); } /* -CACHE_SIZE_T int1e_ipkin_spinor(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +CACHE_SIZE_T int1e_ipkin_spinor(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {1, 2, 0, 0, 3, 1, 1, 3}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); @@ -5425,18 +5426,18 @@ return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 0); ALL_CINT1E(int1e_ipkin) ALL_CINT1E_FORTRAN_(int1e_ipkin) -void CINTgout1e_int1e_kinip(double *gout, double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +void CINTgout1e_int1e_kinip(dtype *gout, dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { FINT nf = envs->nf; FINT ix, iy, iz, n; -double *g0 = g; -double *g1 = g0 + envs->g_size * 3; -double *g2 = g1 + envs->g_size * 3; -double *g3 = g2 + envs->g_size * 3; -double *g4 = g3 + envs->g_size * 3; -double *g5 = g4 + envs->g_size * 3; -double *g6 = g5 + envs->g_size * 3; -double *g7 = g6 + envs->g_size * 3; -double s[27]; +dtype *g0 = g; +dtype *g1 = g0 + envs->g_size * 3; +dtype *g2 = g1 + envs->g_size * 3; +dtype *g3 = g2 + envs->g_size * 3; +dtype *g4 = g3 + envs->g_size * 3; +dtype *g5 = g4 + envs->g_size * 3; +dtype *g6 = g5 + envs->g_size * 3; +dtype *g7 = g6 + envs->g_size * 3; +dtype s[27]; G1E_D_J(g1, g0, envs->i_l+0, envs->j_l+0, 0); G1E_D_J(g2, g0, envs->i_l+0, envs->j_l+1, 0); G1E_D_J(g3, g2, envs->i_l+0, envs->j_l+0, 0); @@ -5484,12 +5485,12 @@ gout[n*3+0] += - s[0] - s[12] - s[24]; gout[n*3+1] += - s[1] - s[13] - s[25]; gout[n*3+2] += - s[2] - s[14] - s[26]; }}} -void int1e_kinip_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) { +void int1e_kinip_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { FINT ng[] = {0, 3, 0, 0, 3, 1, 1, 3}; CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); } -CACHE_SIZE_T int1e_kinip_cart(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +CACHE_SIZE_T int1e_kinip_cart(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {0, 3, 0, 0, 3, 1, 1, 3}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); @@ -5497,8 +5498,8 @@ envs.f_gout = &CINTgout1e_int1e_kinip; envs.common_factor *= 0.5; return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 0); } -CACHE_SIZE_T int1e_kinip_sph(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +CACHE_SIZE_T int1e_kinip_sph(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {0, 3, 0, 0, 3, 1, 1, 3}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); @@ -5506,8 +5507,8 @@ envs.f_gout = &CINTgout1e_int1e_kinip; envs.common_factor *= 0.5; return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 0); } -CACHE_SIZE_T int1e_kinip_spinor(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +CACHE_SIZE_T int1e_kinip_spinor(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {0, 3, 0, 0, 3, 1, 1, 3}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); @@ -5518,14 +5519,14 @@ return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 0); ALL_CINT1E(int1e_kinip) ALL_CINT1E_FORTRAN_(int1e_kinip) -*/void CINTgout1e_int1e_ipnuc(double *gout, double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +*/void CINTgout1e_int1e_ipnuc(dtype *gout, dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { FINT nf = envs->nf; FINT nrys_roots = envs->nrys_roots; FINT ix, iy, iz, n, i; -double *g0 = g; -double *g1 = g0 + envs->g_size * 3; +dtype *g0 = g; +dtype *g1 = g0 + envs->g_size * 3; G2E_D_I(g1, g0, envs->i_l+0, envs->j_l, 0, 0); -double s[3]; +dtype s[3]; for (n = 0; n < nf; n++) { ix = idx[0+n*3]; iy = idx[1+n*3]; @@ -5545,20 +5546,20 @@ gout[n*3+0] += + s[0]; gout[n*3+1] += + s[1]; gout[n*3+2] += + s[2]; }}}/* -void int1e_ipnuc_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) { +void int1e_ipnuc_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { FINT ng[] = {1, 0, 0, 0, 1, 1, 0, 3}; CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); } -CACHE_SIZE_T int1e_ipnuc_cart(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +CACHE_SIZE_T int1e_ipnuc_cart(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {1, 0, 0, 0, 1, 1, 0, 3}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_ipnuc; return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 2); } -*/CACHE_SIZE_T int1e_ipnuc_sph(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +*/CACHE_SIZE_T int1e_ipnuc_sph(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {1, 0, 0, 0, 1, 1, 0, 3}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); @@ -5569,8 +5570,8 @@ envs.f_gout = &CINTgout1e_int1e_ipnuc; #endif return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 2); }/* -CACHE_SIZE_T int1e_ipnuc_spinor(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +CACHE_SIZE_T int1e_ipnuc_spinor(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {1, 0, 0, 0, 1, 1, 0, 3}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); @@ -5580,14 +5581,14 @@ return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 2); ALL_CINT1E(int1e_ipnuc) ALL_CINT1E_FORTRAN_(int1e_ipnuc) -*/void CINTgout1e_int1e_iprinv(double *gout, double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +*/void CINTgout1e_int1e_iprinv(dtype *gout, dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { FINT nf = envs->nf; FINT nrys_roots = envs->nrys_roots; FINT ix, iy, iz, n, i; -double *g0 = g; -double *g1 = g0 + envs->g_size * 3; +dtype *g0 = g; +dtype *g1 = g0 + envs->g_size * 3; G2E_D_I(g1, g0, envs->i_l+0, envs->j_l, 0, 0); -double s[3]; +dtype s[3]; for (n = 0; n < nf; n++) { ix = idx[0+n*3]; iy = idx[1+n*3]; @@ -5607,20 +5608,20 @@ gout[n*3+0] += + s[0]; gout[n*3+1] += + s[1]; gout[n*3+2] += + s[2]; }}}/* -void int1e_iprinv_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) { +void int1e_iprinv_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { FINT ng[] = {1, 0, 0, 0, 1, 1, 0, 3}; CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); } -CACHE_SIZE_T int1e_iprinv_cart(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +CACHE_SIZE_T int1e_iprinv_cart(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {1, 0, 0, 0, 1, 1, 0, 3}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_iprinv; return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 1); } -*/CACHE_SIZE_T int1e_iprinv_sph(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +*/CACHE_SIZE_T int1e_iprinv_sph(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {1, 0, 0, 0, 1, 1, 0, 3}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); @@ -5631,8 +5632,8 @@ envs.f_gout = &CINTgout1e_int1e_iprinv; #endif return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 1); }/* -CACHE_SIZE_T int1e_iprinv_spinor(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +CACHE_SIZE_T int1e_iprinv_spinor(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {1, 0, 0, 0, 1, 1, 0, 3}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); @@ -5642,18 +5643,18 @@ return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 1); ALL_CINT1E(int1e_iprinv) ALL_CINT1E_FORTRAN_(int1e_iprinv) -void CINTgout1e_int1e_ipspnucsp(double *gout, double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +void CINTgout1e_int1e_ipspnucsp(dtype *gout, dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { FINT nf = envs->nf; FINT nrys_roots = envs->nrys_roots; FINT ix, iy, iz, n, i; -double *g0 = g; -double *g1 = g0 + envs->g_size * 3; -double *g2 = g1 + envs->g_size * 3; -double *g3 = g2 + envs->g_size * 3; -double *g4 = g3 + envs->g_size * 3; -double *g5 = g4 + envs->g_size * 3; -double *g6 = g5 + envs->g_size * 3; -double *g7 = g6 + envs->g_size * 3; +dtype *g0 = g; +dtype *g1 = g0 + envs->g_size * 3; +dtype *g2 = g1 + envs->g_size * 3; +dtype *g3 = g2 + envs->g_size * 3; +dtype *g4 = g3 + envs->g_size * 3; +dtype *g5 = g4 + envs->g_size * 3; +dtype *g6 = g5 + envs->g_size * 3; +dtype *g7 = g6 + envs->g_size * 3; G2E_D_J(g1, g0, envs->i_l+2, envs->j_l+0, 0, 0); G2E_D_I(g2, g0, envs->i_l+1, envs->j_l, 0, 0); G2E_D_I(g3, g1, envs->i_l+1, envs->j_l, 0, 0); @@ -5661,7 +5662,7 @@ G2E_D_I(g4, g0, envs->i_l+0, envs->j_l, 0, 0); G2E_D_I(g5, g1, envs->i_l+0, envs->j_l, 0, 0); G2E_D_I(g6, g2, envs->i_l+0, envs->j_l, 0, 0); G2E_D_I(g7, g3, envs->i_l+0, envs->j_l, 0, 0); -double s[27]; +dtype s[27]; for (n = 0; n < nf; n++) { ix = idx[0+n*3]; iy = idx[1+n*3]; @@ -5723,28 +5724,28 @@ gout[n*12+9] += + s[24] - s[8]; gout[n*12+10] += + s[7] - s[15]; gout[n*12+11] += + s[6] + s[16] + s[26]; }}} -void int1e_ipspnucsp_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) { +void int1e_ipspnucsp_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { FINT ng[] = {2, 1, 0, 0, 3, 4, 0, 3}; CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); } -CACHE_SIZE_T int1e_ipspnucsp_cart(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +CACHE_SIZE_T int1e_ipspnucsp_cart(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {2, 1, 0, 0, 3, 4, 0, 3}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_ipspnucsp; return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 2); } -CACHE_SIZE_T int1e_ipspnucsp_sph(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +CACHE_SIZE_T int1e_ipspnucsp_sph(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {2, 1, 0, 0, 3, 4, 0, 3}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_ipspnucsp; return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 2); } -CACHE_SIZE_T int1e_ipspnucsp_spinor(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +CACHE_SIZE_T int1e_ipspnucsp_spinor(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {2, 1, 0, 0, 3, 4, 0, 3}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); @@ -5754,18 +5755,18 @@ return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_si_1e, 2); ALL_CINT1E(int1e_ipspnucsp) ALL_CINT1E_FORTRAN_(int1e_ipspnucsp) -void CINTgout1e_int1e_ipsprinvsp(double *gout, double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +void CINTgout1e_int1e_ipsprinvsp(dtype *gout, dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { FINT nf = envs->nf; FINT nrys_roots = envs->nrys_roots; FINT ix, iy, iz, n, i; -double *g0 = g; -double *g1 = g0 + envs->g_size * 3; -double *g2 = g1 + envs->g_size * 3; -double *g3 = g2 + envs->g_size * 3; -double *g4 = g3 + envs->g_size * 3; -double *g5 = g4 + envs->g_size * 3; -double *g6 = g5 + envs->g_size * 3; -double *g7 = g6 + envs->g_size * 3; +dtype *g0 = g; +dtype *g1 = g0 + envs->g_size * 3; +dtype *g2 = g1 + envs->g_size * 3; +dtype *g3 = g2 + envs->g_size * 3; +dtype *g4 = g3 + envs->g_size * 3; +dtype *g5 = g4 + envs->g_size * 3; +dtype *g6 = g5 + envs->g_size * 3; +dtype *g7 = g6 + envs->g_size * 3; G2E_D_J(g1, g0, envs->i_l+2, envs->j_l+0, 0, 0); G2E_D_I(g2, g0, envs->i_l+1, envs->j_l, 0, 0); G2E_D_I(g3, g1, envs->i_l+1, envs->j_l, 0, 0); @@ -5773,7 +5774,7 @@ G2E_D_I(g4, g0, envs->i_l+0, envs->j_l, 0, 0); G2E_D_I(g5, g1, envs->i_l+0, envs->j_l, 0, 0); G2E_D_I(g6, g2, envs->i_l+0, envs->j_l, 0, 0); G2E_D_I(g7, g3, envs->i_l+0, envs->j_l, 0, 0); -double s[27]; +dtype s[27]; for (n = 0; n < nf; n++) { ix = idx[0+n*3]; iy = idx[1+n*3]; @@ -5835,28 +5836,28 @@ gout[n*12+9] += + s[24] - s[8]; gout[n*12+10] += + s[7] - s[15]; gout[n*12+11] += + s[6] + s[16] + s[26]; }}} -void int1e_ipsprinvsp_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) { +void int1e_ipsprinvsp_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { FINT ng[] = {2, 1, 0, 0, 3, 4, 0, 3}; CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); } -CACHE_SIZE_T int1e_ipsprinvsp_cart(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +CACHE_SIZE_T int1e_ipsprinvsp_cart(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {2, 1, 0, 0, 3, 4, 0, 3}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_ipsprinvsp; return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 1); } -CACHE_SIZE_T int1e_ipsprinvsp_sph(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +CACHE_SIZE_T int1e_ipsprinvsp_sph(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {2, 1, 0, 0, 3, 4, 0, 3}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_ipsprinvsp; return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 1); } -CACHE_SIZE_T int1e_ipsprinvsp_spinor(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +CACHE_SIZE_T int1e_ipsprinvsp_spinor(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {2, 1, 0, 0, 3, 4, 0, 3}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); @@ -5866,18 +5867,18 @@ return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_si_1e, 1); ALL_CINT1E(int1e_ipsprinvsp) ALL_CINT1E_FORTRAN_(int1e_ipsprinvsp) -void CINTgout1e_int1e_ippnucp(double *gout, double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +void CINTgout1e_int1e_ippnucp(dtype *gout, dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { FINT nf = envs->nf; FINT nrys_roots = envs->nrys_roots; FINT ix, iy, iz, n, i; -double *g0 = g; -double *g1 = g0 + envs->g_size * 3; -double *g2 = g1 + envs->g_size * 3; -double *g3 = g2 + envs->g_size * 3; -double *g4 = g3 + envs->g_size * 3; -double *g5 = g4 + envs->g_size * 3; -double *g6 = g5 + envs->g_size * 3; -double *g7 = g6 + envs->g_size * 3; +dtype *g0 = g; +dtype *g1 = g0 + envs->g_size * 3; +dtype *g2 = g1 + envs->g_size * 3; +dtype *g3 = g2 + envs->g_size * 3; +dtype *g4 = g3 + envs->g_size * 3; +dtype *g5 = g4 + envs->g_size * 3; +dtype *g6 = g5 + envs->g_size * 3; +dtype *g7 = g6 + envs->g_size * 3; G2E_D_J(g1, g0, envs->i_l+2, envs->j_l+0, 0, 0); G2E_D_I(g2, g0, envs->i_l+1, envs->j_l, 0, 0); G2E_D_I(g3, g1, envs->i_l+1, envs->j_l, 0, 0); @@ -5885,7 +5886,7 @@ G2E_D_I(g4, g0, envs->i_l+0, envs->j_l, 0, 0); G2E_D_I(g5, g1, envs->i_l+0, envs->j_l, 0, 0); G2E_D_I(g6, g2, envs->i_l+0, envs->j_l, 0, 0); G2E_D_I(g7, g3, envs->i_l+0, envs->j_l, 0, 0); -double s[27]; +dtype s[27]; for (n = 0; n < nf; n++) { ix = idx[0+n*3]; iy = idx[1+n*3]; @@ -5929,28 +5930,28 @@ gout[n*3+0] += + s[0] + s[4] + s[8]; gout[n*3+1] += + s[9] + s[13] + s[17]; gout[n*3+2] += + s[18] + s[22] + s[26]; }}} -void int1e_ippnucp_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) { +void int1e_ippnucp_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { FINT ng[] = {2, 1, 0, 0, 3, 1, 0, 3}; CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); } -CACHE_SIZE_T int1e_ippnucp_cart(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +CACHE_SIZE_T int1e_ippnucp_cart(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {2, 1, 0, 0, 3, 1, 0, 3}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_ippnucp; return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 2); } -CACHE_SIZE_T int1e_ippnucp_sph(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +CACHE_SIZE_T int1e_ippnucp_sph(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {2, 1, 0, 0, 3, 1, 0, 3}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_ippnucp; return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 2); } -CACHE_SIZE_T int1e_ippnucp_spinor(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +CACHE_SIZE_T int1e_ippnucp_spinor(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {2, 1, 0, 0, 3, 1, 0, 3}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); @@ -5960,18 +5961,18 @@ return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 2); ALL_CINT1E(int1e_ippnucp) ALL_CINT1E_FORTRAN_(int1e_ippnucp) -void CINTgout1e_int1e_ipprinvp(double *gout, double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +void CINTgout1e_int1e_ipprinvp(dtype *gout, dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { FINT nf = envs->nf; FINT nrys_roots = envs->nrys_roots; FINT ix, iy, iz, n, i; -double *g0 = g; -double *g1 = g0 + envs->g_size * 3; -double *g2 = g1 + envs->g_size * 3; -double *g3 = g2 + envs->g_size * 3; -double *g4 = g3 + envs->g_size * 3; -double *g5 = g4 + envs->g_size * 3; -double *g6 = g5 + envs->g_size * 3; -double *g7 = g6 + envs->g_size * 3; +dtype *g0 = g; +dtype *g1 = g0 + envs->g_size * 3; +dtype *g2 = g1 + envs->g_size * 3; +dtype *g3 = g2 + envs->g_size * 3; +dtype *g4 = g3 + envs->g_size * 3; +dtype *g5 = g4 + envs->g_size * 3; +dtype *g6 = g5 + envs->g_size * 3; +dtype *g7 = g6 + envs->g_size * 3; G2E_D_J(g1, g0, envs->i_l+2, envs->j_l+0, 0, 0); G2E_D_I(g2, g0, envs->i_l+1, envs->j_l, 0, 0); G2E_D_I(g3, g1, envs->i_l+1, envs->j_l, 0, 0); @@ -5979,7 +5980,7 @@ G2E_D_I(g4, g0, envs->i_l+0, envs->j_l, 0, 0); G2E_D_I(g5, g1, envs->i_l+0, envs->j_l, 0, 0); G2E_D_I(g6, g2, envs->i_l+0, envs->j_l, 0, 0); G2E_D_I(g7, g3, envs->i_l+0, envs->j_l, 0, 0); -double s[27]; +dtype s[27]; for (n = 0; n < nf; n++) { ix = idx[0+n*3]; iy = idx[1+n*3]; @@ -6023,28 +6024,28 @@ gout[n*3+0] += + s[0] + s[4] + s[8]; gout[n*3+1] += + s[9] + s[13] + s[17]; gout[n*3+2] += + s[18] + s[22] + s[26]; }}} -void int1e_ipprinvp_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) { +void int1e_ipprinvp_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { FINT ng[] = {2, 1, 0, 0, 3, 1, 0, 3}; CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); } -CACHE_SIZE_T int1e_ipprinvp_cart(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +CACHE_SIZE_T int1e_ipprinvp_cart(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {2, 1, 0, 0, 3, 1, 0, 3}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_ipprinvp; return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 1); } -CACHE_SIZE_T int1e_ipprinvp_sph(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +CACHE_SIZE_T int1e_ipprinvp_sph(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {2, 1, 0, 0, 3, 1, 0, 3}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_ipprinvp; return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 1); } -CACHE_SIZE_T int1e_ipprinvp_spinor(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +CACHE_SIZE_T int1e_ipprinvp_spinor(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {2, 1, 0, 0, 3, 1, 0, 3}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); @@ -6061,15 +6062,15 @@ ALL_CINT1E_FORTRAN_(int1e_ipprinvp) //#include -void CINTgout2e_int2e_ip1(double *gout, -double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +void CINTgout2e_int2e_ip1(dtype *gout, +dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { FINT nf = envs->nf; FINT nrys_roots = envs->nrys_roots; FINT ix, iy, iz, i, n; -double *g0 = g; -double *g1 = g0 + envs->g_size * 3; +dtype *g0 = g; +dtype *g1 = g0 + envs->g_size * 3; G2E_D_I(g1, g0, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); -double s[3]; +dtype s[3]; for (n = 0; n < nf; n++) { ix = idx[0+n*3]; iy = idx[1+n*3]; @@ -6111,12 +6112,12 @@ gout[n*3+0] += + s[0]; gout[n*3+1] += + s[1]; gout[n*3+2] += + s[2]; }}} -void int2e_ip1_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) { +void int2e_ip1_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { FINT ng[] = {1, 0, 0, 0, 1, 1, 1, 3}; CINTall_2e_optimizer(opt, ng, atm, natm, bas, nbas, env); } -CACHE_SIZE_T int2e_ip1_cart(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +CACHE_SIZE_T int2e_ip1_cart(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {1, 0, 0, 0, 1, 1, 1, 3}; CINTEnvVars envs; CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); @@ -6127,8 +6128,8 @@ envs.f_gout = &CINTgout2e_int2e_ip1; #endif return CINT2e_drv(out, dims, &envs, opt, cache, &c2s_cart_2e1); } -CACHE_SIZE_T int2e_ip1_sph(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +CACHE_SIZE_T int2e_ip1_sph(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {1, 0, 0, 0, 1, 1, 1, 3}; CINTEnvVars envs; CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); @@ -6139,8 +6140,8 @@ envs.f_gout = &CINTgout2e_int2e_ip1; #endif return CINT2e_drv(out, dims, &envs, opt, cache, &c2s_sph_2e1); } -/*CACHE_SIZE_T int2e_ip1_spinor(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +/*CACHE_SIZE_T int2e_ip1_spinor(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {1, 0, 0, 0, 1, 1, 1, 3}; CINTEnvVars envs; CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); @@ -6154,15 +6155,15 @@ return CINT2e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_2e1, &c2s_sf_2e2) ALL_CINT(int2e_ip1) ALL_CINT_FORTRAN_(int2e_ip1) -void CINTgout2e_int2e_ip2(double *gout, -double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +void CINTgout2e_int2e_ip2(dtype *gout, +dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { FINT nf = envs->nf; FINT nrys_roots = envs->nrys_roots; FINT ix, iy, iz, i, n; -double *g0 = g; -double *g1 = g0 + envs->g_size * 3; +dtype *g0 = g; +dtype *g1 = g0 + envs->g_size * 3; G2E_D_K(g1, g0, envs->i_l+0, envs->j_l+0, envs->k_l+0, envs->l_l); -double s[3]; +dtype s[3]; for (n = 0; n < nf; n++) { ix = idx[0+n*3]; iy = idx[1+n*3]; @@ -6204,28 +6205,28 @@ gout[n*3+0] += + s[0]; gout[n*3+1] += + s[1]; gout[n*3+2] += + s[2]; }}} -void int2e_ip2_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) { +void int2e_ip2_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { FINT ng[] = {0, 0, 1, 0, 1, 1, 1, 3}; CINTall_2e_optimizer(opt, ng, atm, natm, bas, nbas, env); } -/*CACHE_SIZE_T int2e_ip2_cart(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +/*CACHE_SIZE_T int2e_ip2_cart(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {0, 0, 1, 0, 1, 1, 1, 3}; CINTEnvVars envs; CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout2e_int2e_ip2; return CINT2e_drv(out, dims, &envs, opt, cache, &c2s_cart_2e1); } -CACHE_SIZE_T int2e_ip2_sph(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +CACHE_SIZE_T int2e_ip2_sph(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {0, 0, 1, 0, 1, 1, 1, 3}; CINTEnvVars envs; CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout2e_int2e_ip2; return CINT2e_drv(out, dims, &envs, opt, cache, &c2s_sph_2e1); } -CACHE_SIZE_T int2e_ip2_spinor(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +CACHE_SIZE_T int2e_ip2_spinor(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {0, 0, 1, 0, 1, 1, 1, 3}; CINTEnvVars envs; CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); @@ -6235,19 +6236,19 @@ return CINT2e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_2e1, &c2s_sf_2e2) ALL_CINT(int2e_ip2) ALL_CINT_FORTRAN_(int2e_ip2) -void CINTgout2e_int2e_ipspsp1(double *gout, -double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +void CINTgout2e_int2e_ipspsp1(dtype *gout, +dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { FINT nf = envs->nf; FINT nrys_roots = envs->nrys_roots; FINT ix, iy, iz, i, n; -double *g0 = g; -double *g1 = g0 + envs->g_size * 3; -double *g2 = g1 + envs->g_size * 3; -double *g3 = g2 + envs->g_size * 3; -double *g4 = g3 + envs->g_size * 3; -double *g5 = g4 + envs->g_size * 3; -double *g6 = g5 + envs->g_size * 3; -double *g7 = g6 + envs->g_size * 3; +dtype *g0 = g; +dtype *g1 = g0 + envs->g_size * 3; +dtype *g2 = g1 + envs->g_size * 3; +dtype *g3 = g2 + envs->g_size * 3; +dtype *g4 = g3 + envs->g_size * 3; +dtype *g5 = g4 + envs->g_size * 3; +dtype *g6 = g5 + envs->g_size * 3; +dtype *g7 = g6 + envs->g_size * 3; G2E_D_J(g1, g0, envs->i_l+2, envs->j_l+0, envs->k_l, envs->l_l); G2E_D_I(g2, g0, envs->i_l+1, envs->j_l, envs->k_l, envs->l_l); G2E_D_I(g3, g1, envs->i_l+1, envs->j_l, envs->k_l, envs->l_l); @@ -6255,7 +6256,7 @@ G2E_D_I(g4, g0, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); G2E_D_I(g5, g1, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); G2E_D_I(g6, g2, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); G2E_D_I(g7, g3, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); -double s[27]; +dtype s[27]; for (n = 0; n < nf; n++) { ix = idx[0+n*3]; iy = idx[1+n*3]; @@ -6317,28 +6318,28 @@ gout[n*12+9] += + s[24] - s[8]; gout[n*12+10] += + s[7] - s[15]; gout[n*12+11] += + s[6] + s[16] + s[26]; }}} -void int2e_ipspsp1_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) { +void int2e_ipspsp1_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { FINT ng[] = {2, 1, 0, 0, 3, 4, 1, 3}; CINTall_2e_optimizer(opt, ng, atm, natm, bas, nbas, env); } -CACHE_SIZE_T int2e_ipspsp1_cart(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +CACHE_SIZE_T int2e_ipspsp1_cart(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {2, 1, 0, 0, 3, 4, 1, 3}; CINTEnvVars envs; CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout2e_int2e_ipspsp1; return CINT2e_drv(out, dims, &envs, opt, cache, &c2s_cart_2e1); } -CACHE_SIZE_T int2e_ipspsp1_sph(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +CACHE_SIZE_T int2e_ipspsp1_sph(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {2, 1, 0, 0, 3, 4, 1, 3}; CINTEnvVars envs; CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout2e_int2e_ipspsp1; return CINT2e_drv(out, dims, &envs, opt, cache, &c2s_sph_2e1); } -CACHE_SIZE_T int2e_ipspsp1_spinor(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +CACHE_SIZE_T int2e_ipspsp1_spinor(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {2, 1, 0, 0, 3, 4, 1, 3}; CINTEnvVars envs; CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); @@ -6348,19 +6349,19 @@ return CINT2e_spinor_drv(out, dims, &envs, opt, cache, &c2s_si_2e1, &c2s_sf_2e2) ALL_CINT(int2e_ipspsp1) ALL_CINT_FORTRAN_(int2e_ipspsp1) -void CINTgout2e_int2e_ip1spsp2(double *gout, -double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +void CINTgout2e_int2e_ip1spsp2(dtype *gout, +dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { FINT nf = envs->nf; FINT nrys_roots = envs->nrys_roots; FINT ix, iy, iz, i, n; -double *g0 = g; -double *g1 = g0 + envs->g_size * 3; -double *g2 = g1 + envs->g_size * 3; -double *g3 = g2 + envs->g_size * 3; -double *g4 = g3 + envs->g_size * 3; -double *g5 = g4 + envs->g_size * 3; -double *g6 = g5 + envs->g_size * 3; -double *g7 = g6 + envs->g_size * 3; +dtype *g0 = g; +dtype *g1 = g0 + envs->g_size * 3; +dtype *g2 = g1 + envs->g_size * 3; +dtype *g3 = g2 + envs->g_size * 3; +dtype *g4 = g3 + envs->g_size * 3; +dtype *g5 = g4 + envs->g_size * 3; +dtype *g6 = g5 + envs->g_size * 3; +dtype *g7 = g6 + envs->g_size * 3; G2E_D_L(g1, g0, envs->i_l+1, envs->j_l+0, envs->k_l+1, envs->l_l+0); G2E_D_K(g2, g0, envs->i_l+1, envs->j_l+0, envs->k_l+0, envs->l_l); G2E_D_K(g3, g1, envs->i_l+1, envs->j_l+0, envs->k_l+0, envs->l_l); @@ -6368,7 +6369,7 @@ G2E_D_I(g4, g0, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); G2E_D_I(g5, g1, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); G2E_D_I(g6, g2, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); G2E_D_I(g7, g3, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); -double s[27]; +dtype s[27]; for (n = 0; n < nf; n++) { ix = idx[0+n*3]; iy = idx[1+n*3]; @@ -6430,28 +6431,28 @@ gout[n*12+9] += + s[24] - s[20]; gout[n*12+10] += + s[19] - s[21]; gout[n*12+11] += + s[18] + s[22] + s[26]; }}} -void int2e_ip1spsp2_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) { +void int2e_ip1spsp2_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { FINT ng[] = {1, 0, 1, 1, 3, 1, 4, 3}; CINTall_2e_optimizer(opt, ng, atm, natm, bas, nbas, env); } -CACHE_SIZE_T int2e_ip1spsp2_cart(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +CACHE_SIZE_T int2e_ip1spsp2_cart(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {1, 0, 1, 1, 3, 1, 4, 3}; CINTEnvVars envs; CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout2e_int2e_ip1spsp2; return CINT2e_drv(out, dims, &envs, opt, cache, &c2s_cart_2e1); } -CACHE_SIZE_T int2e_ip1spsp2_sph(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +CACHE_SIZE_T int2e_ip1spsp2_sph(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {1, 0, 1, 1, 3, 1, 4, 3}; CINTEnvVars envs; CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout2e_int2e_ip1spsp2; return CINT2e_drv(out, dims, &envs, opt, cache, &c2s_sph_2e1); } -CACHE_SIZE_T int2e_ip1spsp2_spinor(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +CACHE_SIZE_T int2e_ip1spsp2_spinor(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {1, 0, 1, 1, 3, 1, 4, 3}; CINTEnvVars envs; CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); @@ -6461,43 +6462,43 @@ return CINT2e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_2e1, &c2s_si_2e2) ALL_CINT(int2e_ip1spsp2) ALL_CINT_FORTRAN_(int2e_ip1spsp2) -void CINTgout2e_int2e_ipspsp1spsp2(double *gout, -double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +void CINTgout2e_int2e_ipspsp1spsp2(dtype *gout, +dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { FINT nf = envs->nf; FINT nrys_roots = envs->nrys_roots; FINT ix, iy, iz, i, n; -double *g0 = g; -double *g1 = g0 + envs->g_size * 3; -double *g2 = g1 + envs->g_size * 3; -double *g3 = g2 + envs->g_size * 3; -double *g4 = g3 + envs->g_size * 3; -double *g5 = g4 + envs->g_size * 3; -double *g6 = g5 + envs->g_size * 3; -double *g7 = g6 + envs->g_size * 3; -double *g8 = g7 + envs->g_size * 3; -double *g9 = g8 + envs->g_size * 3; -double *g10 = g9 + envs->g_size * 3; -double *g11 = g10 + envs->g_size * 3; -double *g12 = g11 + envs->g_size * 3; -double *g13 = g12 + envs->g_size * 3; -double *g14 = g13 + envs->g_size * 3; -double *g15 = g14 + envs->g_size * 3; -double *g16 = g15 + envs->g_size * 3; -double *g17 = g16 + envs->g_size * 3; -double *g18 = g17 + envs->g_size * 3; -double *g19 = g18 + envs->g_size * 3; -double *g20 = g19 + envs->g_size * 3; -double *g21 = g20 + envs->g_size * 3; -double *g22 = g21 + envs->g_size * 3; -double *g23 = g22 + envs->g_size * 3; -double *g24 = g23 + envs->g_size * 3; -double *g25 = g24 + envs->g_size * 3; -double *g26 = g25 + envs->g_size * 3; -double *g27 = g26 + envs->g_size * 3; -double *g28 = g27 + envs->g_size * 3; -double *g29 = g28 + envs->g_size * 3; -double *g30 = g29 + envs->g_size * 3; -double *g31 = g30 + envs->g_size * 3; +dtype *g0 = g; +dtype *g1 = g0 + envs->g_size * 3; +dtype *g2 = g1 + envs->g_size * 3; +dtype *g3 = g2 + envs->g_size * 3; +dtype *g4 = g3 + envs->g_size * 3; +dtype *g5 = g4 + envs->g_size * 3; +dtype *g6 = g5 + envs->g_size * 3; +dtype *g7 = g6 + envs->g_size * 3; +dtype *g8 = g7 + envs->g_size * 3; +dtype *g9 = g8 + envs->g_size * 3; +dtype *g10 = g9 + envs->g_size * 3; +dtype *g11 = g10 + envs->g_size * 3; +dtype *g12 = g11 + envs->g_size * 3; +dtype *g13 = g12 + envs->g_size * 3; +dtype *g14 = g13 + envs->g_size * 3; +dtype *g15 = g14 + envs->g_size * 3; +dtype *g16 = g15 + envs->g_size * 3; +dtype *g17 = g16 + envs->g_size * 3; +dtype *g18 = g17 + envs->g_size * 3; +dtype *g19 = g18 + envs->g_size * 3; +dtype *g20 = g19 + envs->g_size * 3; +dtype *g21 = g20 + envs->g_size * 3; +dtype *g22 = g21 + envs->g_size * 3; +dtype *g23 = g22 + envs->g_size * 3; +dtype *g24 = g23 + envs->g_size * 3; +dtype *g25 = g24 + envs->g_size * 3; +dtype *g26 = g25 + envs->g_size * 3; +dtype *g27 = g26 + envs->g_size * 3; +dtype *g28 = g27 + envs->g_size * 3; +dtype *g29 = g28 + envs->g_size * 3; +dtype *g30 = g29 + envs->g_size * 3; +dtype *g31 = g30 + envs->g_size * 3; G2E_D_L(g1, g0, envs->i_l+2, envs->j_l+1, envs->k_l+1, envs->l_l+0); G2E_D_K(g2, g0, envs->i_l+2, envs->j_l+1, envs->k_l+0, envs->l_l); G2E_D_K(g3, g1, envs->i_l+2, envs->j_l+1, envs->k_l+0, envs->l_l); @@ -6529,7 +6530,7 @@ G2E_D_I(g28, g12, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); G2E_D_I(g29, g13, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); G2E_D_I(g30, g14, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); G2E_D_I(g31, g15, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); -double s[243]; +dtype s[243]; for (n = 0; n < nf; n++) { ix = idx[0+n*3]; iy = idx[1+n*3]; @@ -6879,28 +6880,28 @@ gout[n*48+45] += + s[216] - s[72] + s[220] - s[76] + s[224] - s[80]; gout[n*48+46] += + s[63] - s[135] + s[67] - s[139] + s[71] - s[143]; gout[n*48+47] += + s[54] + s[144] + s[234] + s[58] + s[148] + s[238] + s[62] + s[152] + s[242]; }}} -void int2e_ipspsp1spsp2_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) { +void int2e_ipspsp1spsp2_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { FINT ng[] = {2, 1, 1, 1, 5, 4, 4, 3}; CINTall_2e_optimizer(opt, ng, atm, natm, bas, nbas, env); } -CACHE_SIZE_T int2e_ipspsp1spsp2_cart(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +CACHE_SIZE_T int2e_ipspsp1spsp2_cart(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {2, 1, 1, 1, 5, 4, 4, 3}; CINTEnvVars envs; CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout2e_int2e_ipspsp1spsp2; return CINT2e_drv(out, dims, &envs, opt, cache, &c2s_cart_2e1); } -CACHE_SIZE_T int2e_ipspsp1spsp2_sph(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +CACHE_SIZE_T int2e_ipspsp1spsp2_sph(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {2, 1, 1, 1, 5, 4, 4, 3}; CINTEnvVars envs; CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout2e_int2e_ipspsp1spsp2; return CINT2e_drv(out, dims, &envs, opt, cache, &c2s_sph_2e1); } -CACHE_SIZE_T int2e_ipspsp1spsp2_spinor(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +CACHE_SIZE_T int2e_ipspsp1spsp2_spinor(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {2, 1, 1, 1, 5, 4, 4, 3}; CINTEnvVars envs; CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); @@ -6910,19 +6911,19 @@ return CINT2e_spinor_drv(out, dims, &envs, opt, cache, &c2s_si_2e1, &c2s_si_2e2) ALL_CINT(int2e_ipspsp1spsp2) ALL_CINT_FORTRAN_(int2e_ipspsp1spsp2) -void CINTgout2e_int2e_ipsrsr1(double *gout, -double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +void CINTgout2e_int2e_ipsrsr1(dtype *gout, +dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { FINT nf = envs->nf; FINT nrys_roots = envs->nrys_roots; FINT ix, iy, iz, i, n; -double *g0 = g; -double *g1 = g0 + envs->g_size * 3; -double *g2 = g1 + envs->g_size * 3; -double *g3 = g2 + envs->g_size * 3; -double *g4 = g3 + envs->g_size * 3; -double *g5 = g4 + envs->g_size * 3; -double *g6 = g5 + envs->g_size * 3; -double *g7 = g6 + envs->g_size * 3; +dtype *g0 = g; +dtype *g1 = g0 + envs->g_size * 3; +dtype *g2 = g1 + envs->g_size * 3; +dtype *g3 = g2 + envs->g_size * 3; +dtype *g4 = g3 + envs->g_size * 3; +dtype *g5 = g4 + envs->g_size * 3; +dtype *g6 = g5 + envs->g_size * 3; +dtype *g7 = g6 + envs->g_size * 3; G2E_R_J(g1, g0, envs->i_l+2, envs->j_l+0, envs->k_l, envs->l_l); G2E_D_I(g2, g0, envs->i_l+1, envs->j_l, envs->k_l, envs->l_l); G2E_D_I(g3, g1, envs->i_l+1, envs->j_l, envs->k_l, envs->l_l); @@ -6930,7 +6931,7 @@ G2E_R_I(g4, g0, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); G2E_R_I(g5, g1, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); G2E_R_I(g6, g2, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); G2E_R_I(g7, g3, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); -double s[27]; +dtype s[27]; for (n = 0; n < nf; n++) { ix = idx[0+n*3]; iy = idx[1+n*3]; @@ -6992,28 +6993,28 @@ gout[n*12+9] += + s[24] - s[8]; gout[n*12+10] += + s[7] - s[15]; gout[n*12+11] += + s[6] + s[16] + s[26]; }}} -void int2e_ipsrsr1_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) { +void int2e_ipsrsr1_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { FINT ng[] = {2, 1, 0, 0, 3, 4, 1, 3}; CINTall_2e_optimizer(opt, ng, atm, natm, bas, nbas, env); } -CACHE_SIZE_T int2e_ipsrsr1_cart(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +CACHE_SIZE_T int2e_ipsrsr1_cart(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {2, 1, 0, 0, 3, 4, 1, 3}; CINTEnvVars envs; CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout2e_int2e_ipsrsr1; return CINT2e_drv(out, dims, &envs, opt, cache, &c2s_cart_2e1); } -CACHE_SIZE_T int2e_ipsrsr1_sph(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +CACHE_SIZE_T int2e_ipsrsr1_sph(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {2, 1, 0, 0, 3, 4, 1, 3}; CINTEnvVars envs; CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout2e_int2e_ipsrsr1; return CINT2e_drv(out, dims, &envs, opt, cache, &c2s_sph_2e1); } -CACHE_SIZE_T int2e_ipsrsr1_spinor(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +CACHE_SIZE_T int2e_ipsrsr1_spinor(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {2, 1, 0, 0, 3, 4, 1, 3}; CINTEnvVars envs; CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); @@ -7023,19 +7024,19 @@ return CINT2e_spinor_drv(out, dims, &envs, opt, cache, &c2s_si_2e1, &c2s_sf_2e2) ALL_CINT(int2e_ipsrsr1) ALL_CINT_FORTRAN_(int2e_ipsrsr1) -void CINTgout2e_int2e_ip1srsr2(double *gout, -double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +void CINTgout2e_int2e_ip1srsr2(dtype *gout, +dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { FINT nf = envs->nf; FINT nrys_roots = envs->nrys_roots; FINT ix, iy, iz, i, n; -double *g0 = g; -double *g1 = g0 + envs->g_size * 3; -double *g2 = g1 + envs->g_size * 3; -double *g3 = g2 + envs->g_size * 3; -double *g4 = g3 + envs->g_size * 3; -double *g5 = g4 + envs->g_size * 3; -double *g6 = g5 + envs->g_size * 3; -double *g7 = g6 + envs->g_size * 3; +dtype *g0 = g; +dtype *g1 = g0 + envs->g_size * 3; +dtype *g2 = g1 + envs->g_size * 3; +dtype *g3 = g2 + envs->g_size * 3; +dtype *g4 = g3 + envs->g_size * 3; +dtype *g5 = g4 + envs->g_size * 3; +dtype *g6 = g5 + envs->g_size * 3; +dtype *g7 = g6 + envs->g_size * 3; G2E_R_L(g1, g0, envs->i_l+1, envs->j_l+0, envs->k_l+1, envs->l_l+0); G2E_R_K(g2, g0, envs->i_l+1, envs->j_l+0, envs->k_l+0, envs->l_l); G2E_R_K(g3, g1, envs->i_l+1, envs->j_l+0, envs->k_l+0, envs->l_l); @@ -7043,7 +7044,7 @@ G2E_D_I(g4, g0, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); G2E_D_I(g5, g1, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); G2E_D_I(g6, g2, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); G2E_D_I(g7, g3, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); -double s[27]; +dtype s[27]; for (n = 0; n < nf; n++) { ix = idx[0+n*3]; iy = idx[1+n*3]; @@ -7105,28 +7106,28 @@ gout[n*12+9] += + s[24] - s[20]; gout[n*12+10] += + s[19] - s[21]; gout[n*12+11] += + s[18] + s[22] + s[26]; }}} -void int2e_ip1srsr2_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) { +void int2e_ip1srsr2_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { FINT ng[] = {1, 0, 1, 1, 3, 1, 4, 3}; CINTall_2e_optimizer(opt, ng, atm, natm, bas, nbas, env); } -CACHE_SIZE_T int2e_ip1srsr2_cart(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +CACHE_SIZE_T int2e_ip1srsr2_cart(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {1, 0, 1, 1, 3, 1, 4, 3}; CINTEnvVars envs; CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout2e_int2e_ip1srsr2; return CINT2e_drv(out, dims, &envs, opt, cache, &c2s_cart_2e1); } -CACHE_SIZE_T int2e_ip1srsr2_sph(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +CACHE_SIZE_T int2e_ip1srsr2_sph(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {1, 0, 1, 1, 3, 1, 4, 3}; CINTEnvVars envs; CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout2e_int2e_ip1srsr2; return CINT2e_drv(out, dims, &envs, opt, cache, &c2s_sph_2e1); } -CACHE_SIZE_T int2e_ip1srsr2_spinor(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +CACHE_SIZE_T int2e_ip1srsr2_spinor(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {1, 0, 1, 1, 3, 1, 4, 3}; CINTEnvVars envs; CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); @@ -7136,43 +7137,43 @@ return CINT2e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_2e1, &c2s_si_2e2) ALL_CINT(int2e_ip1srsr2) ALL_CINT_FORTRAN_(int2e_ip1srsr2) -void CINTgout2e_int2e_ipsrsr1srsr2(double *gout, -double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +void CINTgout2e_int2e_ipsrsr1srsr2(dtype *gout, +dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { FINT nf = envs->nf; FINT nrys_roots = envs->nrys_roots; FINT ix, iy, iz, i, n; -double *g0 = g; -double *g1 = g0 + envs->g_size * 3; -double *g2 = g1 + envs->g_size * 3; -double *g3 = g2 + envs->g_size * 3; -double *g4 = g3 + envs->g_size * 3; -double *g5 = g4 + envs->g_size * 3; -double *g6 = g5 + envs->g_size * 3; -double *g7 = g6 + envs->g_size * 3; -double *g8 = g7 + envs->g_size * 3; -double *g9 = g8 + envs->g_size * 3; -double *g10 = g9 + envs->g_size * 3; -double *g11 = g10 + envs->g_size * 3; -double *g12 = g11 + envs->g_size * 3; -double *g13 = g12 + envs->g_size * 3; -double *g14 = g13 + envs->g_size * 3; -double *g15 = g14 + envs->g_size * 3; -double *g16 = g15 + envs->g_size * 3; -double *g17 = g16 + envs->g_size * 3; -double *g18 = g17 + envs->g_size * 3; -double *g19 = g18 + envs->g_size * 3; -double *g20 = g19 + envs->g_size * 3; -double *g21 = g20 + envs->g_size * 3; -double *g22 = g21 + envs->g_size * 3; -double *g23 = g22 + envs->g_size * 3; -double *g24 = g23 + envs->g_size * 3; -double *g25 = g24 + envs->g_size * 3; -double *g26 = g25 + envs->g_size * 3; -double *g27 = g26 + envs->g_size * 3; -double *g28 = g27 + envs->g_size * 3; -double *g29 = g28 + envs->g_size * 3; -double *g30 = g29 + envs->g_size * 3; -double *g31 = g30 + envs->g_size * 3; +dtype *g0 = g; +dtype *g1 = g0 + envs->g_size * 3; +dtype *g2 = g1 + envs->g_size * 3; +dtype *g3 = g2 + envs->g_size * 3; +dtype *g4 = g3 + envs->g_size * 3; +dtype *g5 = g4 + envs->g_size * 3; +dtype *g6 = g5 + envs->g_size * 3; +dtype *g7 = g6 + envs->g_size * 3; +dtype *g8 = g7 + envs->g_size * 3; +dtype *g9 = g8 + envs->g_size * 3; +dtype *g10 = g9 + envs->g_size * 3; +dtype *g11 = g10 + envs->g_size * 3; +dtype *g12 = g11 + envs->g_size * 3; +dtype *g13 = g12 + envs->g_size * 3; +dtype *g14 = g13 + envs->g_size * 3; +dtype *g15 = g14 + envs->g_size * 3; +dtype *g16 = g15 + envs->g_size * 3; +dtype *g17 = g16 + envs->g_size * 3; +dtype *g18 = g17 + envs->g_size * 3; +dtype *g19 = g18 + envs->g_size * 3; +dtype *g20 = g19 + envs->g_size * 3; +dtype *g21 = g20 + envs->g_size * 3; +dtype *g22 = g21 + envs->g_size * 3; +dtype *g23 = g22 + envs->g_size * 3; +dtype *g24 = g23 + envs->g_size * 3; +dtype *g25 = g24 + envs->g_size * 3; +dtype *g26 = g25 + envs->g_size * 3; +dtype *g27 = g26 + envs->g_size * 3; +dtype *g28 = g27 + envs->g_size * 3; +dtype *g29 = g28 + envs->g_size * 3; +dtype *g30 = g29 + envs->g_size * 3; +dtype *g31 = g30 + envs->g_size * 3; G2E_R_L(g1, g0, envs->i_l+2, envs->j_l+1, envs->k_l+1, envs->l_l+0); G2E_R_K(g2, g0, envs->i_l+2, envs->j_l+1, envs->k_l+0, envs->l_l); G2E_R_K(g3, g1, envs->i_l+2, envs->j_l+1, envs->k_l+0, envs->l_l); @@ -7204,7 +7205,7 @@ G2E_R_I(g28, g12, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); G2E_R_I(g29, g13, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); G2E_R_I(g30, g14, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); G2E_R_I(g31, g15, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); -double s[243]; +dtype s[243]; for (n = 0; n < nf; n++) { ix = idx[0+n*3]; iy = idx[1+n*3]; @@ -7554,28 +7555,28 @@ gout[n*48+45] += + s[216] - s[72] + s[220] - s[76] + s[224] - s[80]; gout[n*48+46] += + s[63] - s[135] + s[67] - s[139] + s[71] - s[143]; gout[n*48+47] += + s[54] + s[144] + s[234] + s[58] + s[148] + s[238] + s[62] + s[152] + s[242]; }}} -void int2e_ipsrsr1srsr2_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) { +void int2e_ipsrsr1srsr2_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { FINT ng[] = {2, 1, 1, 1, 5, 4, 4, 3}; CINTall_2e_optimizer(opt, ng, atm, natm, bas, nbas, env); } -CACHE_SIZE_T int2e_ipsrsr1srsr2_cart(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +CACHE_SIZE_T int2e_ipsrsr1srsr2_cart(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {2, 1, 1, 1, 5, 4, 4, 3}; CINTEnvVars envs; CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout2e_int2e_ipsrsr1srsr2; return CINT2e_drv(out, dims, &envs, opt, cache, &c2s_cart_2e1); } -CACHE_SIZE_T int2e_ipsrsr1srsr2_sph(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +CACHE_SIZE_T int2e_ipsrsr1srsr2_sph(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {2, 1, 1, 1, 5, 4, 4, 3}; CINTEnvVars envs; CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout2e_int2e_ipsrsr1srsr2; return CINT2e_drv(out, dims, &envs, opt, cache, &c2s_sph_2e1); } -CACHE_SIZE_T int2e_ipsrsr1srsr2_spinor(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { +CACHE_SIZE_T int2e_ipsrsr1srsr2_spinor(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {2, 1, 1, 1, 5, 4, 4, 3}; CINTEnvVars envs; CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); @@ -7747,33 +7748,33 @@ void CINTcart_comp(FINT *nx, FINT *ny, FINT *nz, const FINT lmax) #include void CINTinit_int3c1e_EnvVars(CINTEnvVars *envs, FINT *ng, FINT *shls, - FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env); + FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env); -void CINTg3c1e_ovlp(double *g, double ai, double aj, double ak, +void CINTg3c1e_ovlp(dtype *g, dtype ai, dtype aj, dtype ak, CINTEnvVars *envs); -void CINTg3c1e_nuc(double *g, double ai, double aj, double ak, double *rijk, - double *cr, double t2, CINTEnvVars *envs); +void CINTg3c1e_nuc(dtype *g, dtype ai, dtype aj, dtype ak, dtype *rijk, + dtype *cr, dtype t2, CINTEnvVars *envs); -void CINTnabla1i_3c1e(double *f, const double *g, +void CINTnabla1i_3c1e(dtype *f, const dtype *g, const FINT li, const FINT lj, const FINT lk, const CINTEnvVars *envs); -void CINTnabla1j_3c1e(double *f, const double *g, +void CINTnabla1j_3c1e(dtype *f, const dtype *g, const FINT li, const FINT lj, const FINT lk, const CINTEnvVars *envs); -void CINTnabla1k_3c1e(double *f, const double *g, +void CINTnabla1k_3c1e(dtype *f, const dtype *g, const FINT li, const FINT lj, const FINT lk, const CINTEnvVars *envs); -void CINTx1i_3c1e(double *f, const double *g, const double *ri, +void CINTx1i_3c1e(dtype *f, const dtype *g, const dtype *ri, const FINT li, const FINT lj, const FINT lk, const CINTEnvVars *envs); -void CINTx1j_3c1e(double *f, const double *g, const double *rj, +void CINTx1j_3c1e(dtype *f, const dtype *g, const dtype *rj, const FINT li, const FINT lj, const FINT lk, const CINTEnvVars *envs); -void CINTx1k_3c1e(double *f, const double *g, const double *rk, +void CINTx1k_3c1e(dtype *f, const dtype *g, const dtype *rk, const FINT li, const FINT lj, const FINT lk, const CINTEnvVars *envs); @@ -7795,7 +7796,7 @@ void CINTx1k_3c1e(double *f, const double *g, const double *rk, /*void CINTinit_2e_optimizer(CINTOpt **opt, FINT *atm, FINT natm, - FINT *bas, FINT nbas, double *env) + FINT *bas, FINT nbas, dtype *env) { @@ -7810,7 +7811,7 @@ void CINTx1k_3c1e(double *f, const double *g, const double *rk, *opt = opt0; }*/ void CINTinit_optimizer(CINTOpt **opt, FINT *atm, FINT natm, - FINT *bas, FINT nbas, double *env) + FINT *bas, FINT nbas, dtype *env) { CINTinit_2e_optimizer(opt, atm, natm, bas, nbas, env); } @@ -7850,12 +7851,12 @@ void CINTdel_optimizer(CINTOpt **opt) } void CINTno_optimizer(CINTOpt **opt, FINT *atm, FINT natm, - FINT *bas, FINT nbas, double *env) + FINT *bas, FINT nbas, dtype *env) { *opt = NULL; } -static FINT _make_fakebas(FINT *fakebas, FINT *bas, FINT nbas, double *env) +static FINT _make_fakebas(FINT *fakebas, FINT *bas, FINT nbas, dtype *env) { FINT i; FINT max_l = 0; @@ -7901,10 +7902,10 @@ static FINT *_allocate_index_xyz(CINTOpt *opt, FINT max_l, FINT l_allow, FINT or } #ifdef __cplusplus static void gen_idx(CINTOpt *opt, void (*finit)(...), void (*findex_xyz)(...), - FINT order, FINT l_allow, FINT *ng, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) + FINT order, FINT l_allow, FINT *ng, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) #else static void gen_idx(CINTOpt *opt, void (*finit)(), void (*findex_xyz)(), - FINT order, FINT l_allow, FINT *ng, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) + FINT order, FINT l_allow, FINT *ng, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) #endif { FINT i, j, k, l, ptr; @@ -7959,7 +7960,7 @@ static void gen_idx(CINTOpt *opt, void (*finit)(), void (*findex_xyz)(), } /*void CINTall_1e_optimizer(CINTOpt **opt, FINT *ng, - FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) + FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { CINTinit_2e_optimizer(opt, atm, natm, bas, nbas, env); CINTOpt_set_log_maxc(*opt, atm, natm, bas, nbas, env); @@ -7969,7 +7970,7 @@ static void gen_idx(CINTOpt *opt, void (*finit)(), void (*findex_xyz)(), } void CINTall_2e_optimizer(CINTOpt **opt, FINT *ng, - FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) + FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { CINTinit_2e_optimizer(opt, atm, natm, bas, nbas, env); CINTOpt_setij(*opt, ng, atm, natm, bas, nbas, env); @@ -7979,7 +7980,7 @@ void CINTall_2e_optimizer(CINTOpt **opt, FINT *ng, } void CINTall_3c2e_optimizer(CINTOpt **opt, FINT *ng, - FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) + FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { CINTinit_2e_optimizer(opt, atm, natm, bas, nbas, env); CINTOpt_setij(*opt, ng, atm, natm, bas, nbas, env); @@ -7989,7 +7990,7 @@ void CINTall_3c2e_optimizer(CINTOpt **opt, FINT *ng, } void CINTall_2c2e_optimizer(CINTOpt **opt, FINT *ng, - FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) + FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { CINTinit_2e_optimizer(opt, atm, natm, bas, nbas, env); CINTOpt_set_log_maxc(*opt, atm, natm, bas, nbas, env); @@ -8000,7 +8001,7 @@ void CINTall_2c2e_optimizer(CINTOpt **opt, FINT *ng, void CINTg3c1e_index_xyz(FINT *idx, const CINTEnvVars *envs); void CINTall_3c1e_optimizer(CINTOpt **opt, FINT *ng, - FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) + FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { CINTinit_2e_optimizer(opt, atm, natm, bas, nbas, env); CINTOpt_setij(*opt, ng, atm, natm, bas, nbas, env); @@ -8010,7 +8011,7 @@ void CINTall_3c1e_optimizer(CINTOpt **opt, FINT *ng, } void CINTall_1e_grids_optimizer(CINTOpt **opt, FINT *ng, - FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) + FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { CINTinit_2e_optimizer(opt, atm, natm, bas, nbas, env); CINTOpt_set_log_maxc(*opt, atm, natm, bas, nbas, env); @@ -8021,9 +8022,9 @@ void CINTall_1e_grids_optimizer(CINTOpt **opt, FINT *ng, #ifdef WITH_F12 void CINTinit_int2e_stg_EnvVars(CINTEnvVars *envs, FINT *ng, FINT *shls, - FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env); + FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env); void CINTall_2e_stg_optimizer(CINTOpt **opt, FINT *ng, - FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) + FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { CINTinit_2e_optimizer(opt, atm, natm, bas, nbas, env); CINTOpt_setij(*opt, ng, atm, natm, bas, nbas, env); @@ -8033,10 +8034,10 @@ void CINTall_2e_stg_optimizer(CINTOpt **opt, FINT *ng, } #endif -void CINTOpt_log_max_pgto_coeff(double *log_maxc, double *coeff, FINT nprim, FINT nctr) +void CINTOpt_log_max_pgto_coeff(dtype *log_maxc, dtype *coeff, FINT nprim, FINT nctr) { FINT i, ip; - double maxc; + dtype maxc; for (ip = 0; ip < nprim; ip++) { maxc = 0; for (i = 0; i < nctr; i++) { @@ -8047,10 +8048,10 @@ void CINTOpt_log_max_pgto_coeff(double *log_maxc, double *coeff, FINT nprim, FIN } void CINTOpt_set_log_maxc(CINTOpt *opt, FINT *atm, FINT natm, - FINT *bas, FINT nbas, double *env) + FINT *bas, FINT nbas, dtype *env) { FINT i, iprim, ictr; - double *ci; + dtype *ci; size_t tot_prim = 0; for (i = 0; i < nbas; i++) { tot_prim += bas(NPRIM_OF, i); @@ -8060,11 +8061,11 @@ void CINTOpt_set_log_maxc(CINTOpt *opt, FINT *atm, FINT natm, } #ifdef __cplusplus - opt->log_max_coeff = new double*[1024]; - double *plog_maxc = new double[1024]; + opt->log_max_coeff = new dtype*[1024]; + dtype *plog_maxc = new dtype[1024]; #else - opt->log_max_coeff = malloc(sizeof(double *) * MAX(nbas, 1)); - double *plog_maxc = malloc(sizeof(double) * tot_prim); + opt->log_max_coeff = malloc(sizeof(dtype *) * MAX(nbas, 1)); + dtype *plog_maxc = malloc(sizeof(dtype) * tot_prim); #endif opt->log_max_coeff[0] = plog_maxc; @@ -8078,13 +8079,13 @@ void CINTOpt_set_log_maxc(CINTOpt *opt, FINT *atm, FINT natm, } } -FINT CINTset_pairdata(PairData *pairdata, double *ai, double *aj, double *ri, double *rj, - double *log_maxci, double *log_maxcj, +FINT CINTset_pairdata(PairData *pairdata, dtype *ai, dtype *aj, dtype *ri, dtype *rj, + dtype *log_maxci, dtype *log_maxcj, FINT li_ceil, FINT lj_ceil, FINT iprim, FINT jprim, - double rr_ij, double expcutoff, double *env) + dtype rr_ij, dtype expcutoff, dtype *env) { FINT ip, jp, n; - double aij, eij, cceij, wj; + dtype aij, eij, cceij, wj; @@ -8092,15 +8093,15 @@ FINT CINTset_pairdata(PairData *pairdata, double *ai, double *aj, double *ri, do aij = ai[iprim-1] + aj[jprim-1]; - double log_rr_ij = 1.7 - 1.5 * approx_log(aij); + dtype log_rr_ij = 1.7 - 1.5 * approx_log(aij); int lij = li_ceil + lj_ceil; if (lij > 0) { - double dist_ij = sqrt(rr_ij); - double omega = env[PTR_RANGE_OMEGA]; + dtype dist_ij = sqrt(rr_ij); + dtype omega = env[PTR_RANGE_OMEGA]; if (omega < 0) { - double r_guess = 8.; - double omega2 = omega * omega; - double theta = omega2 / (omega2 + aij); + dtype r_guess = 8.; + dtype omega2 = omega * omega; + dtype theta = omega2 / (omega2 + aij); log_rr_ij += lij * approx_log(dist_ij + theta*r_guess + 1.); } else { log_rr_ij += lij * approx_log(dist_ij + 1.); @@ -8135,12 +8136,12 @@ FINT CINTset_pairdata(PairData *pairdata, double *ai, double *aj, double *ri, do } void CINTOpt_setij(CINTOpt *opt, FINT *ng, - FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) + FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { FINT i, j, ip, jp; FINT iprim, jprim, li, lj; - double *ai, *aj, *ri, *rj; - double expcutoff; + dtype *ai, *aj, *ri, *rj; + dtype expcutoff; if (env[PTR_EXPCUTOFF] == 0) { expcutoff = EXPCUTOFF; } else { @@ -8150,8 +8151,8 @@ void CINTOpt_setij(CINTOpt *opt, FINT *ng, if (opt->log_max_coeff == NULL) { CINTOpt_set_log_maxc(opt, atm, natm, bas, nbas, env); } - double **log_max_coeff = opt->log_max_coeff; - double *log_maxci, *log_maxcj; + dtype **log_max_coeff = opt->log_max_coeff; + dtype *log_maxci, *log_maxcj; size_t tot_prim = 0; for (i = 0; i < nbas; i++) { @@ -8177,7 +8178,7 @@ void CINTOpt_setij(CINTOpt *opt, FINT *ng, } FINT empty; - double rr; + dtype rr; PairData *pdata0; for (i = 0; i < nbas; i++) { ri = env + atm(PTR_COORD,bas(ATOM_OF,i)); @@ -8232,7 +8233,7 @@ void CINTdel_pairdata_optimizer(CINTOpt *cintopt) } } -void CINTOpt_non0coeff_byshell(FINT *sortedidx, FINT *non0ctr, double *ci, +void CINTOpt_non0coeff_byshell(FINT *sortedidx, FINT *non0ctr, dtype *ci, FINT iprim, FINT ictr) { FINT ip, j, k, kp; @@ -8257,10 +8258,10 @@ void CINTOpt_non0coeff_byshell(FINT *sortedidx, FINT *non0ctr, double *ci, } void CINTOpt_set_non0coeff(CINTOpt *opt, FINT *atm, FINT natm, - FINT *bas, FINT nbas, double *env) + FINT *bas, FINT nbas, dtype *env) { FINT i, iprim, ictr; - double *ci; + dtype *ci; size_t tot_prim = 0; size_t tot_prim_ctr = 0; for (i = 0; i < nbas; i++) { @@ -8301,37 +8302,37 @@ void CINTOpt_set_non0coeff(CINTOpt *opt, FINT *atm, FINT natm, #include #include -void CINTrys_roots(int nroots, double x, double *u, double *w); -void CINTsr_rys_roots(int nroots, double x, double lower, double *u, double *w); -void CINTstg_roots(int nroots, double ta, double ua, double* rr, double* ww); -int CINTsr_rys_polyfits(int nroots, double x, double lower, double *u, double *w); - -int CINTrys_schmidt(int nroots, double x, double lower, double *roots, double *weights); -int CINTlrys_schmidt(int nroots, double x, double lower, double *roots, double *weights); -int CINTrys_laguerre(int n, double x, double lower, double *roots, double *weights); -int CINTlrys_laguerre(int n, double x, double lower, double *roots, double *weights) {return 0; }; -int CINTrys_jacobi(int n, double x, double lower, double *roots, double *weights){ return 0; } -int CINTlrys_jacobi(int n, double x, double lower, double *roots, double *weights){ return 0; } +void CINTrys_roots(int nroots, dtype x, dtype *u, dtype *w); +void CINTsr_rys_roots(int nroots, dtype x, dtype lower, dtype *u, dtype *w); +void CINTstg_roots(int nroots, dtype ta, dtype ua, dtype* rr, dtype* ww); +int CINTsr_rys_polyfits(int nroots, dtype x, dtype lower, dtype *u, dtype *w); + +int CINTrys_schmidt(int nroots, dtype x, dtype lower, dtype *roots, dtype *weights); +int CINTlrys_schmidt(int nroots, dtype x, dtype lower, dtype *roots, dtype *weights); +int CINTrys_laguerre(int n, dtype x, dtype lower, dtype *roots, dtype *weights); +int CINTlrys_laguerre(int n, dtype x, dtype lower, dtype *roots, dtype *weights) {return 0; }; +int CINTrys_jacobi(int n, dtype x, dtype lower, dtype *roots, dtype *weights){ return 0; } +int CINTlrys_jacobi(int n, dtype x, dtype lower, dtype *roots, dtype *weights){ return 0; } #ifdef HAVE_QUADMATH_H -int CINTqrys_schmidt(int nroots, double x, double lower, double *roots, double *weights) {return 0; }; -int CINTqrys_laguerre(int n, double x, double lower, double *roots, double *weights){return 0;}; -int CINTqrys_jacobi(int n, double x, double lower, double *roots, double *weights){return 0; }; +int CINTqrys_schmidt(int nroots, dtype x, dtype lower, dtype *roots, dtype *weights) {return 0; }; +int CINTqrys_laguerre(int n, dtype x, dtype lower, dtype *roots, dtype *weights){return 0;}; +int CINTqrys_jacobi(int n, dtype x, dtype lower, dtype *roots, dtype *weights){return 0; }; #else #define CINTqrys_schmidt CINTlrys_schmidt #define CINTqrys_laguerre CINTlrys_laguerre #define CINTqrys_jacobi CINTlrys_jacobi #endif -void gamma_inc_like(double *f, double t, int m){} -void lgamma_inc_like(long double *f, long double t, int m){} +void gamma_inc_like(dtype *f, dtype t, int m){} +void lgamma_inc_like(dtype *f, dtype t, int m){} -void fmt_erfc_like(double *f, double t, double lower, int m){} -void fmt1_erfc_like(double *f, double t, double lower, int m); -void fmt_lerfc_like(long double *f, long double t, long double lower, int m){} -void fmt1_lerfc_like(long double *f, long double t, long double lower, int m); +void fmt_erfc_like(dtype *f, dtype t, dtype lower, int m){} +void fmt1_erfc_like(dtype *f, dtype t, dtype lower, int m); +void fmt_lerfc_like(dtype *f, dtype t, dtype lower, int m){} +void fmt1_lerfc_like(dtype *f, dtype t, dtype lower, int m); #ifdef HAVE_QUADMATH_H -#define __float128 double +#define __float128 dtype void qgamma_inc_like(__float128 *f, __float128 t, int m){} void fmt_qerfc_like(__float128 *f, __float128 t, __float128 lower, int m){} void fmt1_qerfc_like(__float128 *f, __float128 t, __float128 lower, int m); @@ -8349,7 +8350,7 @@ void fmt1_qerfc_like(__float128 *f, __float128 t, __float128 lower, int m); void CINTinit_int1e_EnvVars(CINTEnvVars *envs, FINT *ng, FINT *shls, FINT *atm, FINT natm, - FINT *bas, FINT nbas, double *env) + FINT *bas, FINT nbas, dtype *env) { envs->natm = natm; envs->nbas = nbas; @@ -8455,12 +8456,12 @@ void CINTg1e_index_xyz(FINT *idx, CINTEnvVars *envs) } } -FINT CINTg1e_ovlp(double *g, CINTEnvVars *envs) +FINT CINTg1e_ovlp(dtype *g, CINTEnvVars *envs) { - double *gx = g; - double *gy = g + envs->g_size; - double *gz = g + envs->g_size * 2; - double aij = envs->ai[0] + envs->aj[0]; + dtype *gx = g; + dtype *gy = g + envs->g_size; + dtype *gz = g + envs->g_size * 2; + dtype aij = envs->ai[0] + envs->aj[0]; gx[0] = 1; gy[0] = 1; @@ -8471,11 +8472,11 @@ FINT CINTg1e_ovlp(double *g, CINTEnvVars *envs) return 1; } - double *rij = envs->rij; - double *rirj = envs->rirj; + dtype *rij = envs->rij; + dtype *rirj = envs->rirj; FINT lj, di, dj; FINT i, j, n, ptr; - double *rx; + dtype *rx; if (envs->li_ceil > envs->lj_ceil) { lj = envs->lj_ceil; @@ -8489,7 +8490,7 @@ FINT CINTg1e_ovlp(double *g, CINTEnvVars *envs) dj = envs->g_stride_i; rx = envs->rj; } - double rijrx[3]; + dtype rijrx[3]; rijrx[0] = rij[0] - rx[0]; rijrx[1] = rij[1] - rx[1]; rijrx[2] = rij[2] - rx[2]; @@ -8498,7 +8499,7 @@ FINT CINTg1e_ovlp(double *g, CINTEnvVars *envs) gy[di] = rijrx[1] * gy[0]; gz[di] = rijrx[2] * gz[0]; - double aij2 = .5 / aij; + dtype aij2 = .5 / aij; for (i = 1; i < nmax; i++) { gx[(i+1)*di] = i * aij2 * gx[(i-1)*di] + rijrx[0] * gx[i*di]; gy[(i+1)*di] = i * aij2 * gy[(i-1)*di] + rijrx[1] * gy[i*di]; @@ -8517,9 +8518,9 @@ FINT CINTg1e_ovlp(double *g, CINTEnvVars *envs) } -double CINTnuc_mod(double aij, FINT nuc_id, FINT *atm, double *env) +dtype CINTnuc_mod(dtype aij, FINT nuc_id, FINT *atm, dtype *env) { - double zeta; + dtype zeta; if (nuc_id < 0) { zeta = env[PTR_RINV_ZETA]; } else if (atm(NUC_MOD_OF, nuc_id) == GAUSSIAN_NUC) { @@ -8535,23 +8536,23 @@ double CINTnuc_mod(double aij, FINT nuc_id, FINT *atm, double *env) } } -FINT CINTg1e_nuc(double *g, CINTEnvVars *envs, FINT nuc_id) +FINT CINTg1e_nuc(dtype *g, CINTEnvVars *envs, FINT nuc_id) { FINT nrys_roots = envs->nrys_roots; FINT *atm = envs->atm; - double *env = envs->env; - double *rij = envs->rij; - double *gx = g; - double *gy = g + envs->g_size; - double *gz = g + envs->g_size * 2; - double u[MXRYSROOTS]; - double *w = gz; - double *cr; + dtype *env = envs->env; + dtype *rij = envs->rij; + dtype *gx = g; + dtype *gy = g + envs->g_size; + dtype *gz = g + envs->g_size * 2; + dtype u[MXRYSROOTS]; + dtype *w = gz; + dtype *cr; FINT i, j, n; - double crij[3]; - double x, fac1; - double aij = envs->ai[0] + envs->aj[0]; - double tau = CINTnuc_mod(aij, nuc_id, atm, env); + dtype crij[3]; + dtype x, fac1; + dtype aij = envs->ai[0] + envs->aj[0]; + dtype tau = CINTnuc_mod(aij, nuc_id, atm, env); if (nuc_id < 0) { fac1 = 2*M_PI * envs->fac[0] * tau / aij; @@ -8579,11 +8580,11 @@ FINT CINTg1e_nuc(double *g, CINTEnvVars *envs, FINT nuc_id) return 1; } - double *p0x, *p0y, *p0z; - double *p1x, *p1y, *p1z; - double *p2x, *p2y, *p2z; + dtype *p0x, *p0y, *p0z; + dtype *p1x, *p1y, *p1z; + dtype *p2x, *p2y, *p2z; FINT lj, di, dj; - double *rx; + dtype *rx; if (envs->li_ceil > envs->lj_ceil) { lj = envs->lj_ceil; @@ -8597,11 +8598,11 @@ FINT CINTg1e_nuc(double *g, CINTEnvVars *envs, FINT nuc_id) dj = envs->g_stride_i; rx = envs->rj; } - double rijrx = rij[0] - rx[0]; - double rijry = rij[1] - rx[1]; - double rijrz = rij[2] - rx[2]; - double aij2 = 0.5 / aij; - double ru, rt, r0, r1, r2; + dtype rijrx = rij[0] - rx[0]; + dtype rijry = rij[1] - rx[1]; + dtype rijrz = rij[2] - rx[2]; + dtype aij2 = 0.5 / aij; + dtype ru, rt, r0, r1, r2; p0x = gx + di; p0y = gy + di; @@ -8626,9 +8627,9 @@ FINT CINTg1e_nuc(double *g, CINTEnvVars *envs, FINT nuc_id) } } - double rirjx = envs->rirj[0]; - double rirjy = envs->rirj[1]; - double rirjz = envs->rirj[2]; + dtype rirjx = envs->rirj[0]; + dtype rirjy = envs->rirj[1]; + dtype rirjz = envs->rirj[2]; for (j = 1; j <= lj; j++) { p0x = gx + j * dj; p0y = gy + j * dj; @@ -8649,19 +8650,19 @@ FINT CINTg1e_nuc(double *g, CINTEnvVars *envs, FINT nuc_id) return 1; } -void CINTnabla1i_1e(double *f, double *g, +void CINTnabla1i_1e(dtype *f, dtype *g, FINT li, FINT lj, FINT lk, CINTEnvVars *envs) { const FINT dj = envs->g_stride_j; const FINT dk = envs->g_stride_k; - const double ai2 = -2 * envs->ai[0]; + const dtype ai2 = -2 * envs->ai[0]; FINT i, j, k, ptr; - const double *gx = g; - const double *gy = g + envs->g_size; - const double *gz = g + envs->g_size * 2; - double *fx = f; - double *fy = f + envs->g_size; - double *fz = f + envs->g_size * 2; + const dtype *gx = g; + const dtype *gy = g + envs->g_size; + const dtype *gz = g + envs->g_size * 2; + dtype *fx = f; + dtype *fy = f + envs->g_size; + dtype *fz = f + envs->g_size * 2; for (k = 0; k <= lk; k++) { for (j = 0; j <= lj; j++) { @@ -8679,19 +8680,19 @@ void CINTnabla1i_1e(double *f, double *g, } } } -void CINTnabla1j_1e(double *f, double *g, +void CINTnabla1j_1e(dtype *f, dtype *g, FINT li, FINT lj, FINT lk, CINTEnvVars *envs) { const FINT dj = envs->g_stride_j; const FINT dk = envs->g_stride_k; - const double aj2 = -2 * envs->aj[0]; + const dtype aj2 = -2 * envs->aj[0]; FINT i, j, k, ptr; - const double *gx = g; - const double *gy = g + envs->g_size; - const double *gz = g + envs->g_size * 2; - double *fx = f; - double *fy = f + envs->g_size; - double *fz = f + envs->g_size * 2; + const dtype *gx = g; + const dtype *gy = g + envs->g_size; + const dtype *gz = g + envs->g_size * 2; + dtype *fx = f; + dtype *fy = f + envs->g_size; + dtype *fz = f + envs->g_size * 2; for (k = 0; k <= lk; k++) { ptr = dk * k; @@ -8714,19 +8715,19 @@ void CINTnabla1j_1e(double *f, double *g, } -void CINTnabla1k_1e(double *f, double *g, +void CINTnabla1k_1e(dtype *f, dtype *g, FINT li, FINT lj, FINT lk, CINTEnvVars *envs) { const FINT dj = envs->g_stride_j; const FINT dk = envs->g_stride_k; - const double ak2 = -2 * envs->ak[0]; + const dtype ak2 = -2 * envs->ak[0]; FINT i, j, k, ptr; - const double *gx = g; - const double *gy = g + envs->g_size; - const double *gz = g + envs->g_size * 2; - double *fx = f; - double *fy = f + envs->g_size; - double *fz = f + envs->g_size * 2; + const dtype *gx = g; + const dtype *gy = g + envs->g_size; + const dtype *gz = g + envs->g_size * 2; + dtype *fx = f; + dtype *fy = f + envs->g_size; + dtype *fz = f + envs->g_size * 2; for (j = 0; j <= lj; j++) { ptr = dj * j; @@ -8749,18 +8750,18 @@ void CINTnabla1k_1e(double *f, double *g, } -void CINTx1i_1e(double *f, double *g, double ri[3], +void CINTx1i_1e(dtype *f, dtype *g, dtype ri[3], FINT li, FINT lj, FINT lk, CINTEnvVars *envs) { FINT i, j, k, ptr; const FINT dj = envs->g_stride_j; const FINT dk = envs->g_stride_k; - const double *gx = g; - const double *gy = g + envs->g_size; - const double *gz = g + envs->g_size * 2; - double *fx = f; - double *fy = f + envs->g_size; - double *fz = f + envs->g_size * 2; + const dtype *gx = g; + const dtype *gy = g + envs->g_size; + const dtype *gz = g + envs->g_size * 2; + dtype *fx = f; + dtype *fy = f + envs->g_size; + dtype *fz = f + envs->g_size * 2; for (k = 0; k <= lk; k++) { for (j = 0; j <= lj; j++) { @@ -8773,18 +8774,18 @@ void CINTx1i_1e(double *f, double *g, double ri[3], } } } -void CINTx1j_1e(double *f, double *g, double rj[3], +void CINTx1j_1e(dtype *f, dtype *g, dtype rj[3], FINT li, FINT lj, FINT lk, CINTEnvVars *envs) { FINT i, j, k, ptr; const FINT dj = envs->g_stride_j; const FINT dk = envs->g_stride_k; - const double *gx = g; - const double *gy = g + envs->g_size; - const double *gz = g + envs->g_size * 2; - double *fx = f; - double *fy = f + envs->g_size; - double *fz = f + envs->g_size * 2; + const dtype *gx = g; + const dtype *gy = g + envs->g_size; + const dtype *gz = g + envs->g_size * 2; + dtype *fx = f; + dtype *fy = f + envs->g_size; + dtype *fz = f + envs->g_size * 2; for (k = 0; k <= lk; k++) { for (j = 0; j <= lj; j++) { @@ -8797,18 +8798,18 @@ void CINTx1j_1e(double *f, double *g, double rj[3], } } } -void CINTx1k_1e(double *f, double *g, double *rk, +void CINTx1k_1e(dtype *f, dtype *g, dtype *rk, FINT li, FINT lj, FINT lk, CINTEnvVars *envs) { FINT i, j, k, ptr; const FINT dj = envs->g_stride_j; const FINT dk = envs->g_stride_k; - const double *gx = g; - const double *gy = g + envs->g_size; - const double *gz = g + envs->g_size * 2; - double *fx = f; - double *fy = f + envs->g_size; - double *fz = f + envs->g_size * 2; + const dtype *gx = g; + const dtype *gy = g + envs->g_size; + const dtype *gz = g + envs->g_size * 2; + dtype *fx = f; + dtype *fy = f + envs->g_size; + dtype *fz = f + envs->g_size * 2; for (k = 0; k <= lk; k++) { for (j = 0; j <= lj; j++) { @@ -8822,12 +8823,12 @@ void CINTx1k_1e(double *f, double *g, double *rk, } -void CINTprim_to_ctr(double *gc, FINT nf, double *gp, - FINT inc, FINT nprim, FINT nctr, double *coeff) +void CINTprim_to_ctr(dtype *gc, FINT nf, dtype *gp, + FINT inc, FINT nprim, FINT nctr, dtype *coeff) { FINT n, i, k; - double *pgc = gc; - double c; + dtype *pgc = gc; + dtype c; for (i = 0; i < inc; i++) { @@ -8844,12 +8845,12 @@ void CINTprim_to_ctr(double *gc, FINT nf, double *gp, } } -void CINTprim_to_ctr_0(double *gc, double *gp, double *coeff, size_t nf, +void CINTprim_to_ctr_0(dtype *gc, dtype *gp, dtype *coeff, size_t nf, FINT nprim, FINT nctr, FINT non0ctr, FINT *sortedidx) { FINT i; size_t n; - double c0; + dtype c0; for (i = 0; i < nctr; i++) { c0 = coeff[nprim* i]; @@ -8859,12 +8860,12 @@ void CINTprim_to_ctr_0(double *gc, double *gp, double *coeff, size_t nf, } } -void CINTprim_to_ctr_1(double *gc, double *gp, double *coeff, size_t nf, +void CINTprim_to_ctr_1(dtype *gc, dtype *gp, dtype *coeff, size_t nf, FINT nprim, FINT nctr, FINT non0ctr, FINT *sortedidx) { FINT i, j; size_t n; - double c0; + dtype c0; for (i = 0; i < non0ctr; i++) { c0 = coeff[nprim*sortedidx[i]]; @@ -8876,7 +8877,7 @@ void CINTprim_to_ctr_1(double *gc, double *gp, double *coeff, size_t nf, } -double CINTcommon_fac_sp(FINT l) +dtype CINTcommon_fac_sp(FINT l) { switch (l) { case 0: return 0.282094791773878143; @@ -8905,7 +8906,7 @@ double CINTcommon_fac_sp(FINT l) } \ *ctrsymb##empty = 0 -static void make_g1e_gout(double *gout, double *g, FINT *idx, +static void make_g1e_gout(dtype *gout, dtype *g, FINT *idx, CINTEnvVars *envs, FINT empty, FINT int1e_type); @@ -8935,7 +8936,7 @@ ALL_CINT_FORTRAN_(int1e_nuc); #define OF_CMPLX 2 -void CINTdset0(FINT n, double *x) +void CINTdset0(FINT n, dtype *x) { FINT i; for (i = 0; i < n; i++) { @@ -8944,7 +8945,7 @@ void CINTdset0(FINT n, double *x) } -void CINTdaxpy2v(FINT n, double a, double *x, double *y, double *v) +void CINTdaxpy2v(FINT n, dtype a, dtype *x, dtype *y, dtype *v) { @@ -8955,7 +8956,7 @@ void CINTdaxpy2v(FINT n, double a, double *x, double *y, double *v) } -void CINTdmat_transpose(double *a_t, double *a, FINT m, FINT n) +void CINTdmat_transpose(dtype *a_t, dtype *a, FINT m, FINT n) { FINT i, j, k; @@ -8995,7 +8996,7 @@ void CINTdmat_transpose(double *a_t, double *a, FINT m, FINT n) } -void CINTdplus_transpose(double *a_t, double *a, FINT m, FINT n) +void CINTdplus_transpose(dtype *a_t, dtype *a, FINT m, FINT n) { FINT i, j, k; @@ -9035,7 +9036,7 @@ void CINTdplus_transpose(double *a_t, double *a, FINT m, FINT n) } -void CINTzmat_transpose(double *a_t, double *a, FINT m, FINT n) +void CINTzmat_transpose(dtype *a_t, dtype *a, FINT m, FINT n) { FINT i, j; @@ -9065,10 +9066,10 @@ void CINTzmat_transpose(double *a_t, double *a, FINT m, FINT n) void CINTdgemm_NN1(FINT m, FINT n, FINT k, - double *a, double *b, double *c, FINT ldc) + dtype *a, dtype *b, dtype *c, FINT ldc) { FINT i, j, kp; - double bi; + dtype bi; for (j = 0; j < n; j++) { for (i = 0; i < m; i++) { c[i+ldc*j] = 0; @@ -9084,16 +9085,16 @@ void CINTdgemm_NN1(FINT m, FINT n, FINT k, } void CINTdgemm_NN(FINT m, FINT n, FINT k, - double *a, double *b, double *c) + dtype *a, dtype *b, dtype *c) { CINTdgemm_NN1(m, n, k, a, b, c, m); } void CINTdgemm_TN(FINT m, FINT n, FINT k, - double *a, double *b, double *c) + dtype *a, dtype *b, dtype *c) { FINT i, j, kp; - double ci; + dtype ci; for (j = 0; j < n; j++) { for (i = 0; i < m; i++) { ci = 0; @@ -9107,10 +9108,10 @@ void CINTdgemm_TN(FINT m, FINT n, FINT k, } void CINTdgemm_NT(FINT m, FINT n, FINT k, - double *a, double *b, double *c) + dtype *a, dtype *b, dtype *c) { FINT i, j, kp; - double bi; + dtype bi; for (j = 0; j < n; j++) { for (i = 0; i < m; i++) { c[i+m*j] = 0; @@ -9131,9 +9132,9 @@ void CINTdgemm_NT(FINT m, FINT n, FINT k, -double CINTsquare_dist(const double *r1, const double *r2) +dtype CINTsquare_dist(const dtype *r1, const dtype *r2) { - double r12[3]; + dtype r12[3]; r12[0] = r1[0] - r2[0]; r12[1] = r1[1] - r2[1]; @@ -9142,18 +9143,18 @@ double CINTsquare_dist(const double *r1, const double *r2) return r12[0] * r12[0] + r12[1] * r12[1] + r12[2] * r12[2]; } -/*static double _gaussian_int(FINT n, double alpha) +/*static dtype _gaussian_int(FINT n, dtype alpha) { - double n1 = (n + 1) * .5; + dtype n1 = (n + 1) * .5; return exp(lgamma(n1)) / (2. * pow(alpha, n1)); } -double CINTgto_norm(FINT n, double a) +dtype CINTgto_norm(FINT n, dtype a) { return 1. / sqrt(_gaussian_int(n*2+2, 2*a)); } -double CINTgto_norm_(FINT *n, double *a) +dtype CINTgto_norm_(FINT *n, dtype *a) { return CINTgto_norm(*n, *a); }*/ @@ -9162,7 +9163,7 @@ double CINTgto_norm_(FINT *n, double *a) #include //#include -static double g_trans_cart2sph[] = { +static dtype g_trans_cart2sph[] = { 1, #ifdef PYPZPX @@ -9950,7 +9951,7 @@ static double g_trans_cart2sph[] = { }; -static double g_trans_cart2jR[] = { +static dtype g_trans_cart2jR[] = { 0, 1, 1, @@ -11311,7 +11312,7 @@ static double g_trans_cart2jR[] = { 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, }; -static double g_trans_cart2jI[] = { +static dtype g_trans_cart2jI[] = { 0, 0, 0, @@ -12688,11 +12689,11 @@ static int _len_cart[] = { }; struct cart2sp_t { - double *cart2sph; - double *cart2j_lt_lR; - double *cart2j_lt_lI; - double *cart2j_gt_lR; - double *cart2j_gt_lI; + dtype *cart2sph; + dtype *cart2j_lt_lR; + dtype *cart2j_lt_lI; + dtype *cart2j_gt_lR; + dtype *cart2j_gt_lI; }; @@ -12716,7 +12717,7 @@ static struct cart2sp_t g_c2s[] = { }; -static double *a_bra_cart2spheric(double *gsph, FINT nket, double *gcart, FINT l) +static dtype *a_bra_cart2spheric(dtype *gsph, FINT nket, dtype *gcart, FINT l) { FINT nf = _len_cart[l]; FINT nd = l * 2 + 1; @@ -12724,7 +12725,7 @@ static double *a_bra_cart2spheric(double *gsph, FINT nket, double *gcart, FINT l return gsph; } -static double *a_ket_cart2spheric(double *gsph, double *gcart, +static dtype *a_ket_cart2spheric(dtype *gsph, dtype *gcart, FINT lds, FINT nbra, FINT l) { FINT nf = _len_cart[l]; @@ -12734,18 +12735,18 @@ static double *a_ket_cart2spheric(double *gsph, double *gcart, } -static double *s_bra_cart2spheric(double *gsph, FINT nket, double *gcart, FINT l) +static dtype *s_bra_cart2spheric(dtype *gsph, FINT nket, dtype *gcart, FINT l) { return gcart; } -static double *s_ket_cart2spheric(double *gsph, double *gcart, +static dtype *s_ket_cart2spheric(dtype *gsph, dtype *gcart, FINT lds, FINT nbra, FINT l) { return gcart; } -static double *s_ket_cart2spheric_copy(double *gsph, double *gcart, +static dtype *s_ket_cart2spheric_copy(dtype *gsph, dtype *gcart, FINT lds, FINT nbra, FINT l) { FINT i; @@ -12756,7 +12757,7 @@ static double *s_ket_cart2spheric_copy(double *gsph, double *gcart, } -static double *p_bra_cart2spheric(double *gsph, FINT nket, double *gcart, FINT l) +static dtype *p_bra_cart2spheric(dtype *gsph, FINT nket, dtype *gcart, FINT l) { #ifdef PYPZPX FINT i; @@ -12770,7 +12771,7 @@ static double *p_bra_cart2spheric(double *gsph, FINT nket, double *gcart, FINT l return gcart; #endif } -static double *p_ket_cart2spheric(double *gsph, double *gcart, +static dtype *p_ket_cart2spheric(dtype *gsph, dtype *gcart, FINT lds, FINT nbra, FINT l) { #ifdef PYPZPX @@ -12785,7 +12786,7 @@ static double *p_ket_cart2spheric(double *gsph, double *gcart, return gcart; #endif } -static double *p_ket_cart2spheric_copy(double *gsph, double *gcart, +static dtype *p_ket_cart2spheric_copy(dtype *gsph, dtype *gcart, FINT lds, FINT nbra, FINT l) { FINT i; @@ -12806,10 +12807,10 @@ static double *p_ket_cart2spheric_copy(double *gsph, double *gcart, } -static double *d_bra_cart2spheric(double *gsph, FINT nket, double *gcart, FINT l) +static dtype *d_bra_cart2spheric(dtype *gsph, FINT nket, dtype *gcart, FINT l) { - double *coeff_c2s = g_c2s[2].cart2sph; - double *pgsph = gsph; + dtype *coeff_c2s = g_c2s[2].cart2sph; + dtype *pgsph = gsph; FINT i; for (i = 0; i < nket; i++) { gsph[0] = coeff_c2s[ 1] * gcart[1]; @@ -12825,11 +12826,11 @@ static double *d_bra_cart2spheric(double *gsph, FINT nket, double *gcart, FINT l } return pgsph; } -static double *d_ket_cart2spheric(double *gsph, double *gcart, +static dtype *d_ket_cart2spheric(dtype *gsph, dtype *gcart, FINT lds, FINT nbra, FINT l) { - double *coeff_c2s = g_c2s[2].cart2sph; - double *pgsph = gsph; + dtype *coeff_c2s = g_c2s[2].cart2sph; + dtype *pgsph = gsph; FINT i; for (i = 0; i < nbra; i++) { gsph[0*lds+i] = coeff_c2s[ 1] * gcart[1*nbra+i]; @@ -12853,10 +12854,10 @@ static double *d_ket_cart2spheric(double *gsph, double *gcart, } -static double *f_bra_cart2spheric(double *gsph, FINT nket, double *gcart, FINT l) +static dtype *f_bra_cart2spheric(dtype *gsph, FINT nket, dtype *gcart, FINT l) { - double *coeff_c2s = g_c2s[3].cart2sph; - double *pgsph = gsph; + dtype *coeff_c2s = g_c2s[3].cart2sph; + dtype *pgsph = gsph; FINT i; for (i = 0; i < nket; i++) { gsph[0] = coeff_c2s[ 1] * gcart[1] @@ -12880,11 +12881,11 @@ static double *f_bra_cart2spheric(double *gsph, FINT nket, double *gcart, FINT l } return pgsph; } -static double *f_ket_cart2spheric(double *gsph, double *gcart, +static dtype *f_ket_cart2spheric(dtype *gsph, dtype *gcart, FINT lds, FINT nbra, FINT l) { - double *coeff_c2s = g_c2s[3].cart2sph; - double *pgsph = gsph; + dtype *coeff_c2s = g_c2s[3].cart2sph; + dtype *pgsph = gsph; FINT i; for (i = 0; i < nbra; i++) { gsph[0*lds+i] = coeff_c2s[ 1] * gcart[1*nbra+i] @@ -12920,10 +12921,10 @@ static double *f_ket_cart2spheric(double *gsph, double *gcart, } -static double *g_bra_cart2spheric(double *gsph, FINT nket, double *gcart, FINT l) +static dtype *g_bra_cart2spheric(dtype *gsph, FINT nket, dtype *gcart, FINT l) { - double *coeff_c2s = g_c2s[4].cart2sph; - double *pgsph = gsph; + dtype *coeff_c2s = g_c2s[4].cart2sph; + dtype *pgsph = gsph; FINT i; for (i = 0; i < nket; i++) { gsph[0] = coeff_c2s[ 1] * gcart[ 1] @@ -12959,11 +12960,11 @@ static double *g_bra_cart2spheric(double *gsph, FINT nket, double *gcart, FINT l } return pgsph; } -static double *g_ket_cart2spheric(double *gsph, double *gcart, +static dtype *g_ket_cart2spheric(dtype *gsph, dtype *gcart, FINT lds, FINT nbra, FINT l) { - double *coeff_c2s = g_c2s[4].cart2sph; - double *pgsph = gsph; + dtype *coeff_c2s = g_c2s[4].cart2sph; + dtype *pgsph = gsph; FINT i; for (i = 0; i < nbra; i++) { gsph[0*lds+i] = coeff_c2s[ 1] * gcart[ 1*nbra+i] @@ -13016,11 +13017,11 @@ static double *g_ket_cart2spheric(double *gsph, double *gcart, #ifdef __cplusplus -//double *(*c2s_bra_sph[16])(...) = { -typedef double *(*Funcs) (double *gsph, int nket, double *gcart, int l); +//dtype *(*c2s_bra_sph[16])(...) = { +typedef dtype *(*Funcs) (dtype *gsph, int nket, dtype *gcart, int l); Funcs c2s_bra_sph[16] = { #else -double *(*c2s_bra_sph[])() = { +dtype *(*c2s_bra_sph[])() = { #endif s_bra_cart2spheric, p_bra_cart2spheric, @@ -13040,7 +13041,7 @@ double *(*c2s_bra_sph[])() = { a_bra_cart2spheric, }; -double *(*c2s_ket_sph[])(double *gsph, double *gcart, +dtype *(*c2s_ket_sph[])(dtype *gsph, dtype *gcart, FINT lds, FINT nbra, FINT l) = { s_ket_cart2spheric, p_ket_cart2spheric, @@ -13060,7 +13061,7 @@ double *(*c2s_ket_sph[])(double *gsph, double *gcart, a_ket_cart2spheric, }; -double *(*c2s_ket_sph1[])(double *gsph, double *gcart, +dtype *(*c2s_ket_sph1[])(dtype *gsph, dtype *gcart, FINT lds, FINT nbra, FINT l) = { s_ket_cart2spheric_copy, p_ket_cart2spheric_copy, @@ -13082,17 +13083,17 @@ double *(*c2s_ket_sph1[])(double *gsph, double *gcart, -static void a_bra_cart2spinor_si(double *gspR, double *gspI, - double *gx, double *gy, double *gz, double *g1, +static void a_bra_cart2spinor_si(dtype *gspR, dtype *gspI, + dtype *gx, dtype *gy, dtype *gz, dtype *g1, FINT nket, FINT kappa, FINT l) { FINT nf = _len_cart[l]; FINT nd = _len_spinor(kappa, l); - double *gspaR = gspR; - double *gspaI = gspI; - double *gspbR = gspR + nket * nd; - double *gspbI = gspI + nket * nd; - double *coeffR, *coeffI; + dtype *gspaR = gspR; + dtype *gspaI = gspI; + dtype *gspbR = gspR + nket * nd; + dtype *gspbI = gspI + nket * nd; + dtype *coeffR, *coeffI; if (kappa < 0) { coeffR = g_c2s[l].cart2j_gt_lR; coeffI = g_c2s[l].cart2j_gt_lI; @@ -13102,7 +13103,7 @@ static void a_bra_cart2spinor_si(double *gspR, double *gspI, } FINT i, j, n; - double saR, saI, sbR, sbI, caR, caI, cbR, cbI, v1, vx, vy, vz; + dtype saR, saI, sbR, sbI, caR, caI, cbR, cbI, v1, vx, vy, vz; for (j = 0; j < nket; j++) { for (i = 0; i < nd; i++) { @@ -13132,17 +13133,17 @@ static void a_bra_cart2spinor_si(double *gspR, double *gspI, } } } -static void a_bra_cart2spinor_sf(double *gspR, double *gspI, - double *gx, double *gy, double *gz, double *g1, +static void a_bra_cart2spinor_sf(dtype *gspR, dtype *gspI, + dtype *gx, dtype *gy, dtype *gz, dtype *g1, FINT nket, FINT kappa, FINT l) { FINT nf = _len_cart[l]; FINT nd = _len_spinor(kappa, l); - double *gspaR = gspR; - double *gspaI = gspI; - double *gspbR = gspR + nket * nd; - double *gspbI = gspI + nket * nd; - double *coeffR, *coeffI; + dtype *gspaR = gspR; + dtype *gspaI = gspI; + dtype *gspbR = gspR + nket * nd; + dtype *gspbI = gspI + nket * nd; + dtype *coeffR, *coeffI; if (kappa < 0) { coeffR = g_c2s[l].cart2j_gt_lR; coeffI = g_c2s[l].cart2j_gt_lI; @@ -13152,7 +13153,7 @@ static void a_bra_cart2spinor_sf(double *gspR, double *gspI, } FINT i, j, n; - double saR, saI, sbR, sbI, caR, caI, cbR, cbI, v1; + dtype saR, saI, sbR, sbI, caR, caI, cbR, cbI, v1; for (j = 0; j < nket; j++) { for (i = 0; i < nd; i++) { @@ -13179,18 +13180,18 @@ static void a_bra_cart2spinor_sf(double *gspR, double *gspI, } } } -static void a_bra1_cart2spinor_si(double *gspR, double *gspI, - double *gx, double *gy, double *gz, double *g1, +static void a_bra1_cart2spinor_si(dtype *gspR, dtype *gspI, + dtype *gx, dtype *gy, dtype *gz, dtype *g1, FINT ngrids, FINT nket, FINT kappa, FINT l) { FINT nf = _len_cart[l]; FINT nd = _len_spinor(kappa, l); FINT ndg = nd * ngrids; - double *gspaR = gspR; - double *gspaI = gspI; - double *gspbR = gspR + nket * ndg; - double *gspbI = gspI + nket * ndg; - double *coeffR, *coeffI; + dtype *gspaR = gspR; + dtype *gspaI = gspI; + dtype *gspbR = gspR + nket * ndg; + dtype *gspbI = gspI + nket * ndg; + dtype *coeffR, *coeffI; if (kappa < 0) { coeffR = g_c2s[l].cart2j_gt_lR; coeffI = g_c2s[l].cart2j_gt_lI; @@ -13200,7 +13201,7 @@ static void a_bra1_cart2spinor_si(double *gspR, double *gspI, } FINT i, j, n, m; - double caR, caI, cbR, cbI, v1, vx, vy, vz; + dtype caR, caI, cbR, cbI, v1, vx, vy, vz; for (j = 0; j < nket; j++) { #pragma GCC ivdep @@ -13231,18 +13232,18 @@ static void a_bra1_cart2spinor_si(double *gspR, double *gspI, } } -static void a_bra1_cart2spinor_sf(double *gspR, double *gspI, - double *gx, double *gy, double *gz, double *g1, +static void a_bra1_cart2spinor_sf(dtype *gspR, dtype *gspI, + dtype *gx, dtype *gy, dtype *gz, dtype *g1, FINT ngrids, FINT nket, FINT kappa, FINT l) { FINT nf = _len_cart[l]; FINT nd = _len_spinor(kappa, l); FINT ndg = nd * ngrids; - double *gspaR = gspR; - double *gspaI = gspI; - double *gspbR = gspR + nket * ndg; - double *gspbI = gspI + nket * ndg; - double *coeffR, *coeffI; + dtype *gspaR = gspR; + dtype *gspaI = gspI; + dtype *gspbR = gspR + nket * ndg; + dtype *gspbI = gspI + nket * ndg; + dtype *coeffR, *coeffI; if (kappa < 0) { coeffR = g_c2s[l].cart2j_gt_lR; coeffI = g_c2s[l].cart2j_gt_lI; @@ -13252,7 +13253,7 @@ static void a_bra1_cart2spinor_sf(double *gspR, double *gspI, } FINT i, j, n, m; - double caR, caI, cbR, cbI, v1; + dtype caR, caI, cbR, cbI, v1; for (j = 0; j < nket; j++) { #pragma GCC ivdep @@ -13280,26 +13281,26 @@ static void a_bra1_cart2spinor_sf(double *gspR, double *gspI, } } -static void a_bra1_cart2spinor_zi(double *gspR, double *gspI, - double *gx, double *gy, double *gz, double *g1, +static void a_bra1_cart2spinor_zi(dtype *gspR, dtype *gspI, + dtype *gx, dtype *gy, dtype *gz, dtype *g1, FINT ngrids, FINT nket, FINT kappa, FINT l) { FINT nf = _len_cart[l]; FINT nd = _len_spinor(kappa, l); FINT ndg = nd * ngrids; - double *gspaR = gspR; - double *gspaI = gspI; - double *gspbR = gspR + nket * ndg; - double *gspbI = gspI + nket * ndg; - double *gxR = gx; - double *gyR = gy; - double *gzR = gz; - double *g1R = g1; - double *gxI = gx + nket * nf * ngrids; - double *gyI = gy + nket * nf * ngrids; - double *gzI = gz + nket * nf * ngrids; - double *g1I = g1 + nket * nf * ngrids; - double *coeffR, *coeffI; + dtype *gspaR = gspR; + dtype *gspaI = gspI; + dtype *gspbR = gspR + nket * ndg; + dtype *gspbI = gspI + nket * ndg; + dtype *gxR = gx; + dtype *gyR = gy; + dtype *gzR = gz; + dtype *g1R = g1; + dtype *gxI = gx + nket * nf * ngrids; + dtype *gyI = gy + nket * nf * ngrids; + dtype *gzI = gz + nket * nf * ngrids; + dtype *g1I = g1 + nket * nf * ngrids; + dtype *coeffR, *coeffI; if (kappa < 0) { coeffR = g_c2s[l].cart2j_gt_lR; coeffI = g_c2s[l].cart2j_gt_lI; @@ -13309,11 +13310,11 @@ static void a_bra1_cart2spinor_zi(double *gspR, double *gspI, } FINT i, j, n, m; - double caR, caI, cbR, cbI; - double v1R, vxR, vyR, vzR; - double v1I, vxI, vyI, vzI; - double v11R, v12R, v21R, v22R; - double v11I, v12I, v21I, v22I; + dtype caR, caI, cbR, cbI; + dtype v1R, vxR, vyR, vzR; + dtype v1I, vxI, vyI, vzI; + dtype v11R, v12R, v21R, v22R; + dtype v11I, v12I, v21I, v22I; for (j = 0; j < nket; j++) { #pragma GCC ivdep @@ -13350,20 +13351,20 @@ static void a_bra1_cart2spinor_zi(double *gspR, double *gspI, } } -static void a_bra1_cart2spinor_zf(double *gspR, double *gspI, - double *gx, double *gy, double *gz, double *g1, +static void a_bra1_cart2spinor_zf(dtype *gspR, dtype *gspI, + dtype *gx, dtype *gy, dtype *gz, dtype *g1, FINT ngrids, FINT nket, FINT kappa, FINT l) { FINT nf = _len_cart[l]; FINT nd = _len_spinor(kappa, l); FINT ndg = nd * ngrids; - double *gspaR = gspR; - double *gspaI = gspI; - double *gspbR = gspR + nket * ndg; - double *gspbI = gspI + nket * ndg; - double *g1R = g1; - double *g1I = g1 + nket * nf * ngrids; - double *coeffR, *coeffI; + dtype *gspaR = gspR; + dtype *gspaI = gspI; + dtype *gspbR = gspR + nket * ndg; + dtype *gspbI = gspI + nket * ndg; + dtype *g1R = g1; + dtype *g1I = g1 + nket * nf * ngrids; + dtype *coeffR, *coeffI; if (kappa < 0) { coeffR = g_c2s[l].cart2j_gt_lR; coeffI = g_c2s[l].cart2j_gt_lI; @@ -13373,7 +13374,7 @@ static void a_bra1_cart2spinor_zf(double *gspR, double *gspI, } FINT i, j, n, m; - double caR, caI, cbR, cbI, v1R, v1I; + dtype caR, caI, cbR, cbI, v1R, v1I; for (j = 0; j < nket; j++) { #pragma GCC ivdep @@ -13405,17 +13406,17 @@ static void a_bra1_cart2spinor_zf(double *gspR, double *gspI, #if 0 -static void a_ket_cart2spinor_si(double *gspR, double *gspI, - double *gx, double *gy, double *gz, double *g1, +static void a_ket_cart2spinor_si(dtype *gspR, dtype *gspI, + dtype *gx, dtype *gy, dtype *gz, dtype *g1, FINT lds, FINT nbra, FINT kappa, FINT l) { FINT nf = _len_cart[l]; FINT nd = _len_spinor(kappa, l); - double *gspaR = gspR; - double *gspaI = gspI; - double *gspbR = gspR + lds * nd; - double *gspbI = gspI + lds * nd; - double *coeffR, *coeffI; + dtype *gspaR = gspR; + dtype *gspaI = gspI; + dtype *gspbR = gspR + lds * nd; + dtype *gspbI = gspI + lds * nd; + dtype *coeffR, *coeffI; if (kappa < 0) { coeffR = g_c2s[l].cart2j_gt_lR; coeffI = g_c2s[l].cart2j_gt_lI; @@ -13425,7 +13426,7 @@ static void a_ket_cart2spinor_si(double *gspR, double *gspI, } FINT i, j, n; - double caR, caI, cbR, cbI, v1, vx, vy, vz; + dtype caR, caI, cbR, cbI, v1, vx, vy, vz; for (i = 0; i < nd; i++) { #pragma GCC ivdep @@ -13457,17 +13458,17 @@ static void a_ket_cart2spinor_si(double *gspR, double *gspI, } } -static void a_ket_cart2spinor_sf(double *gspR, double *gspI, - double *gx, double *gy, double *gz, double *g1, +static void a_ket_cart2spinor_sf(dtype *gspR, dtype *gspI, + dtype *gx, dtype *gy, dtype *gz, dtype *g1, FINT lds, FINT nbra, FINT kappa, FINT l) { FINT nf = _len_cart[l]; FINT nd = _len_spinor(kappa, l); - double *gspaR = gspR; - double *gspaI = gspI; - double *gspbR = gspR + lds * nd; - double *gspbI = gspI + lds * nd; - double *coeffR, *coeffI; + dtype *gspaR = gspR; + dtype *gspaI = gspI; + dtype *gspbR = gspR + lds * nd; + dtype *gspbI = gspI + lds * nd; + dtype *coeffR, *coeffI; if (kappa < 0) { coeffR = g_c2s[l].cart2j_gt_lR; coeffI = g_c2s[l].cart2j_gt_lI; @@ -13477,7 +13478,7 @@ static void a_ket_cart2spinor_sf(double *gspR, double *gspI, } FINT i, j, n; - double caR, caI, cbR, cbI, v1; + dtype caR, caI, cbR, cbI, v1; for (i = 0; i < nd; i++) { #pragma GCC ivdep @@ -13505,14 +13506,14 @@ static void a_ket_cart2spinor_sf(double *gspR, double *gspI, } #endif -static void a_ket_cart2spinor(double *gspR, double *gspI, - double *gcartR, double *gcartI, +static void a_ket_cart2spinor(dtype *gspR, dtype *gspI, + dtype *gcartR, dtype *gcartI, FINT nbra, FINT kappa, FINT l) { FINT nf = _len_cart[l]; FINT nf2 = nf * 2; FINT nd = _len_spinor(kappa, l); - double *coeffR, *coeffI; + dtype *coeffR, *coeffI; if (kappa < 0) { coeffR = g_c2s[l].cart2j_gt_lR; coeffI = g_c2s[l].cart2j_gt_lI; @@ -13522,7 +13523,7 @@ static void a_ket_cart2spinor(double *gspR, double *gspI, } FINT i, j, n; - double cR, cI, gR, gI; + dtype cR, cI, gR, gI; for (i = 0; i < nd; i++) { #pragma GCC ivdep @@ -13567,8 +13568,8 @@ static void a_ket_cart2spinor(double *gspR, double *gspI, } -static void a_iket_cart2spinor(double *gspR, double *gspI, - double *gcartR, double *gcartI, +static void a_iket_cart2spinor(dtype *gspR, dtype *gspI, + dtype *gcartR, dtype *gcartI, FINT nbra, FINT kappa, FINT l) { a_ket_cart2spinor(gspI, gspR, gcartR, gcartI, nbra, kappa, l); @@ -13579,8 +13580,8 @@ static void a_iket_cart2spinor(double *gspR, double *gspI, } } -static void a_ket1_cart2spinor(double *gspR, double *gspI, - double *gcartR, double *gcartI, +static void a_ket1_cart2spinor(dtype *gspR, dtype *gspI, + dtype *gcartR, dtype *gcartI, FINT nbra, FINT counts, FINT kappa, FINT l) { FINT nf = _len_cart[l]; @@ -13588,11 +13589,11 @@ static void a_ket1_cart2spinor(double *gspR, double *gspI, FINT nd = _len_spinor(kappa, l); FINT nds = nd * nbra; FINT nfs = nf * nbra; - double *gcartaR = gcartR; - double *gcartaI = gcartI; - double *gcartbR = gcartaR + nfs * counts; - double *gcartbI = gcartaI + nfs * counts; - double *coeffR, *coeffI; + dtype *gcartaR = gcartR; + dtype *gcartaI = gcartI; + dtype *gcartbR = gcartaR + nfs * counts; + dtype *gcartbI = gcartaI + nfs * counts; + dtype *coeffR, *coeffI; if (kappa < 0) { coeffR = g_c2s[l].cart2j_gt_lR; coeffI = g_c2s[l].cart2j_gt_lI; @@ -13602,7 +13603,7 @@ static void a_ket1_cart2spinor(double *gspR, double *gspI, } FINT i, j, k, n; - double caR, caI, cbR, cbI, gaR, gaI, gbR, gbI; + dtype caR, caI, cbR, cbI, gaR, gaI, gbR, gbI; for (i = 0; i < nd; i++) { for (k = 0; k < counts; k++) { @@ -13631,8 +13632,8 @@ static void a_ket1_cart2spinor(double *gspR, double *gspI, } -static void a_iket1_cart2spinor(double *gspR, double *gspI, - double *gcartR, double *gcartI, +static void a_iket1_cart2spinor(dtype *gspR, dtype *gspI, + dtype *gcartR, dtype *gcartI, FINT nbra, FINT counts, FINT kappa, FINT l) { a_ket1_cart2spinor(gspI, gspR, gcartR, gcartI, nbra, counts, kappa, l); @@ -13645,7 +13646,7 @@ static void a_iket1_cart2spinor(double *gspR, double *gspI, -static void dcopy_ij(double *out, double *gctr, +static void dcopy_ij(dtype *out, dtype *gctr, const FINT ni, const FINT nj, const FINT mi, const FINT mj) { FINT i, j; @@ -13656,10 +13657,10 @@ static void dcopy_ij(double *out, double *gctr, } } } -static void zcopy_ij(double *out, double *gctrR, double *gctrI, +static void zcopy_ij(dtype *out, dtype *gctrR, dtype *gctrI, const FINT ni, const FINT nj, const FINT mi, const FINT mj) { - double *dout = (double *)out; + dtype *dout = (dtype *)out; FINT i, j; for (j = 0; j < mj; j++) { @@ -13669,7 +13670,7 @@ static void zcopy_ij(double *out, double *gctrR, double *gctrI, } } } -static void dcopy_grids_ij(double *out, const double *gctr, +static void dcopy_grids_ij(dtype *out, const dtype *gctr, const FINT ngrids, const FINT ni, const FINT nj, const FINT mgrids, const FINT mi, const FINT mj) { @@ -13688,13 +13689,13 @@ static void dcopy_grids_ij(double *out, const double *gctr, } } -static void zcopy_grids_ij(double *out, double *gctrR, double *gctrI, +static void zcopy_grids_ij(dtype *out, dtype *gctrR, dtype *gctrI, const FINT ngrids, const FINT ni, const FINT nj, const FINT mgrids, const FINT mi, const FINT mj) { size_t ngi = ngrids * ni * OF_CMPLX; size_t mgi = mgrids * mi; - double *dout = (double *)out; + dtype *dout = (dtype *)out; FINT i, j, m; for (j = 0; j < mj; j++) { @@ -13711,7 +13712,7 @@ static void zcopy_grids_ij(double *out, double *gctrR, double *gctrI, } -static void dcopy_iklj(double *fijkl, const double *gctr, +static void dcopy_iklj(dtype *fijkl, const dtype *gctr, const FINT ni, const FINT nj, const FINT nk, const FINT nl, const FINT mi, const FINT mj, const FINT mk, const FINT ml) { @@ -13720,8 +13721,8 @@ static void dcopy_iklj(double *fijkl, const double *gctr, const size_t mik = mi * mk; const size_t mikl = mik * ml; FINT i, j, k, l; - double *pijkl; - const double *pgctr; + dtype *pijkl; + const dtype *pgctr; switch (mi) { case 1: @@ -13829,7 +13830,7 @@ static void dcopy_iklj(double *fijkl, const double *gctr, } } -static void zcopy_iklj(double *fijkl, double *gctrR, double *gctrI, +static void zcopy_iklj(dtype *fijkl, dtype *gctrR, dtype *gctrI, const FINT ni, const FINT nj, const FINT nk, const FINT nl, const FINT mi, const FINT mj, const FINT mk, const FINT ml) { @@ -13838,12 +13839,12 @@ static void zcopy_iklj(double *fijkl, double *gctrR, double *gctrI, size_t mik = mi * mk; size_t mikl = mik * ml; FINT i, j, k, l; - double *pijkl; - double *pgctrR, *pgctrI; + dtype *pijkl; + dtype *pgctrR, *pgctrI; for (l = 0; l < ml; l++) { for (k = 0; k < mk; k++) { - pijkl = (double *)(fijkl + k * nij); + pijkl = (dtype *)(fijkl + k * nij); pgctrR = gctrR + k * mi; pgctrI = gctrI + k * mi; for (j = 0; j < mj; j++) { @@ -13860,7 +13861,7 @@ static void zcopy_iklj(double *fijkl, double *gctrR, double *gctrI, } } -void c2s_dset0(double *out, FINT *dims, FINT *counts) +void c2s_dset0(dtype *out, FINT *dims, FINT *counts) { FINT ni = dims[0]; FINT nj = dims[1]; @@ -13878,7 +13879,7 @@ void c2s_dset0(double *out, FINT *dims, FINT *counts) FINT dj = counts[1]; FINT dk = counts[2]; FINT dl = counts[3]; - double *pout; + dtype *pout; for (l = 0; l < dl; l++) { for (k = 0; k < dk; k++) { pout = out + k * nij; @@ -13890,7 +13891,7 @@ void c2s_dset0(double *out, FINT *dims, FINT *counts) out += nijk; } } -void c2s_zset0(double *out, FINT *dims, FINT *counts) +void c2s_zset0(dtype *out, FINT *dims, FINT *counts) { FINT ni = dims[0]; FINT nj = dims[1]; @@ -13908,7 +13909,7 @@ void c2s_zset0(double *out, FINT *dims, FINT *counts) FINT dj = counts[1]; FINT dk = counts[2]; FINT dl = counts[3]; - double *pout; + dtype *pout; for (l = 0; l < dl; l++) { for (k = 0; k < dk; k++) { pout = out + k * nij; @@ -13921,14 +13922,14 @@ void c2s_zset0(double *out, FINT *dims, FINT *counts) } } -void c2s_grids_dset0(double *out, FINT *dims, FINT *counts) +void c2s_grids_dset0(dtype *out, FINT *dims, FINT *counts) { FINT counts1[4] = {counts[2], counts[0], counts[1], counts[3]}; FINT dims1[4] = {dims[2], dims[0], dims[1],dims [3]}; c2s_dset0(out, dims1, counts1); } -void c2s_grids_zset0(double *out, FINT *dims, FINT *counts) +void c2s_grids_zset0(dtype *out, FINT *dims, FINT *counts) { FINT counts1[4] = {counts[2], counts[0], counts[1], counts[3]}; FINT dims1[4] = {dims[2], dims[0], dims[1],dims [3]}; @@ -13936,7 +13937,7 @@ void c2s_grids_zset0(double *out, FINT *dims, FINT *counts) } -static double *sph2e_inner(double *gsph, double *gcart, +static dtype *sph2e_inner(dtype *gsph, dtype *gcart, FINT l, FINT nbra, FINT ncall, FINT sizsph, FINT sizcart) { FINT n; @@ -13977,8 +13978,8 @@ static double *sph2e_inner(double *gsph, double *gcart, } -void c2s_sph_1e(double *opij, double *gctr, FINT *dims, - CINTEnvVars *envs, double *cache) +void c2s_sph_1e(dtype *opij, dtype *gctr, FINT *dims, + CINTEnvVars *envs, dtype *cache) { FINT i_l = envs->i_l; FINT j_l = envs->j_l; @@ -13993,11 +13994,11 @@ void c2s_sph_1e(double *opij, double *gctr, FINT *dims, FINT nf = envs->nf; FINT ic, jc; FINT buflen = nfi*dj; - double *buf1, *buf2; + dtype *buf1, *buf2; MALLOC_INSTACK(buf1, buflen); MALLOC_INSTACK(buf2, buflen); - double *pij; - double *tmp1; + dtype *pij; + dtype *tmp1; for (jc = 0; jc < j_ctr; jc++) { for (ic = 0; ic < i_ctr; ic++) { @@ -14010,8 +14011,8 @@ void c2s_sph_1e(double *opij, double *gctr, FINT *dims, } -void c2s_sf_1e(double *opij, double *gctr, FINT *dims, - CINTEnvVars *envs, double *cache) +void c2s_sf_1e(dtype *opij, dtype *gctr, FINT *dims, + CINTEnvVars *envs, dtype *cache) { FINT *shls = envs->shls; FINT *bas = envs->bas; @@ -14032,7 +14033,7 @@ void c2s_sf_1e(double *opij, double *gctr, FINT *dims, FINT nf2j = nfj + nfj; FINT nf = envs->nf; FINT ic, jc; - double *tmp1R, *tmp1I, *tmp2R, *tmp2I; + dtype *tmp1R, *tmp1I, *tmp2R, *tmp2I; MALLOC_INSTACK(tmp1R, di*nf2j); MALLOC_INSTACK(tmp1I, di*nf2j); MALLOC_INSTACK(tmp2R, di*dj); @@ -14047,8 +14048,8 @@ void c2s_sf_1e(double *opij, double *gctr, FINT *dims, } } } -void c2s_sf_1ei(double *opij, double *gctr, FINT *dims, - CINTEnvVars *envs, double *cache) +void c2s_sf_1ei(dtype *opij, dtype *gctr, FINT *dims, + CINTEnvVars *envs, dtype *cache) { FINT *shls = envs->shls; FINT *bas = envs->bas; @@ -14069,7 +14070,7 @@ void c2s_sf_1ei(double *opij, double *gctr, FINT *dims, FINT nf2j = nfj + nfj; FINT nf = envs->nf; FINT ic, jc; - double *tmp1R, *tmp1I, *tmp2R, *tmp2I; + dtype *tmp1R, *tmp1I, *tmp2R, *tmp2I; MALLOC_INSTACK(tmp1R, di*nf2j); MALLOC_INSTACK(tmp1I, di*nf2j); MALLOC_INSTACK(tmp2R, di*dj); @@ -14085,8 +14086,8 @@ void c2s_sf_1ei(double *opij, double *gctr, FINT *dims, } -void c2s_si_1e(double *opij, double *gctr, FINT *dims, - CINTEnvVars *envs, double *cache) +void c2s_si_1e(dtype *opij, dtype *gctr, FINT *dims, + CINTEnvVars *envs, dtype *cache) { FINT *shls = envs->shls; FINT *bas = envs->bas; @@ -14109,11 +14110,11 @@ void c2s_si_1e(double *opij, double *gctr, FINT *dims, FINT nf2j = nfj + nfj; FINT nf = envs->nf; FINT ic, jc; - double *gc_x = gctr; - double *gc_y = gc_x + nf * i_ctr * j_ctr; - double *gc_z = gc_y + nf * i_ctr * j_ctr; - double *gc_1 = gc_z + nf * i_ctr * j_ctr; - double *tmp1R, *tmp1I, *tmp2R, *tmp2I; + dtype *gc_x = gctr; + dtype *gc_y = gc_x + nf * i_ctr * j_ctr; + dtype *gc_z = gc_y + nf * i_ctr * j_ctr; + dtype *gc_1 = gc_z + nf * i_ctr * j_ctr; + dtype *tmp1R, *tmp1I, *tmp2R, *tmp2I; MALLOC_INSTACK(tmp1R, di*nf2j); MALLOC_INSTACK(tmp1I, di*nf2j); MALLOC_INSTACK(tmp2R, di*dj); @@ -14131,8 +14132,8 @@ void c2s_si_1e(double *opij, double *gctr, FINT *dims, gc_1 += nf; } } } -void c2s_si_1ei(double *opij, double *gctr, FINT *dims, - CINTEnvVars *envs, double *cache) +void c2s_si_1ei(dtype *opij, dtype *gctr, FINT *dims, + CINTEnvVars *envs, dtype *cache) { FINT *shls = envs->shls; FINT *bas = envs->bas; @@ -14155,11 +14156,11 @@ void c2s_si_1ei(double *opij, double *gctr, FINT *dims, FINT nf2j = nfj + nfj; FINT nf = envs->nf; FINT ic, jc; - double *gc_x = gctr; - double *gc_y = gc_x + nf * i_ctr * j_ctr; - double *gc_z = gc_y + nf * i_ctr * j_ctr; - double *gc_1 = gc_z + nf * i_ctr * j_ctr; - double *tmp1R, *tmp1I, *tmp2R, *tmp2I; + dtype *gc_x = gctr; + dtype *gc_y = gc_x + nf * i_ctr * j_ctr; + dtype *gc_z = gc_y + nf * i_ctr * j_ctr; + dtype *gc_1 = gc_z + nf * i_ctr * j_ctr; + dtype *tmp1R, *tmp1I, *tmp2R, *tmp2I; MALLOC_INSTACK(tmp1R, di*nf2j); MALLOC_INSTACK(tmp1I, di*nf2j); MALLOC_INSTACK(tmp2R, di*dj); @@ -14178,8 +14179,8 @@ void c2s_si_1ei(double *opij, double *gctr, FINT *dims, } } } -void c2s_sph_1e_grids(double *out, double *gctr, FINT *dims, - CINTEnvVars *envs, double *cache) +void c2s_sph_1e_grids(dtype *out, dtype *gctr, FINT *dims, + CINTEnvVars *envs, dtype *cache) { FINT ngrids = envs->ngrids; FINT i_l = envs->i_l; @@ -14197,11 +14198,11 @@ void c2s_sph_1e_grids(double *out, double *gctr, FINT *dims, FINT ic, jc, grids_offset; FINT bgrids, bgrids_di, bgrids_nfi; FINT buflen = GRID_BLKSIZE * nfi * dj; - double *buf1, *buf2; + dtype *buf1, *buf2; MALLOC_ALIGN8_INSTACK(buf1, buflen); MALLOC_ALIGN8_INSTACK(buf2, buflen); - double *pij; - double *tmp1; + dtype *pij; + dtype *tmp1; for (grids_offset = 0; grids_offset < ngrids; grids_offset += GRID_BLKSIZE) { bgrids = MIN(ngrids - grids_offset, GRID_BLKSIZE); @@ -14218,8 +14219,8 @@ void c2s_sph_1e_grids(double *out, double *gctr, FINT *dims, } } -void c2s_cart_1e_grids(double *out, double *gctr, FINT *dims, - CINTEnvVars *envs, double *cache) +void c2s_cart_1e_grids(dtype *out, dtype *gctr, FINT *dims, + CINTEnvVars *envs, dtype *cache) { FINT ngrids = envs->ngrids; FINT i_ctr = envs->x_ctr[0]; @@ -14233,7 +14234,7 @@ void c2s_cart_1e_grids(double *out, double *gctr, FINT *dims, FINT ofj = ni * nfj; FINT ic, jc, grids_offset; FINT bgrids; - double *pij; + dtype *pij; for (grids_offset = 0; grids_offset < ngrids; grids_offset += GRID_BLKSIZE) { bgrids = MIN(ngrids - grids_offset, GRID_BLKSIZE); @@ -14247,8 +14248,8 @@ void c2s_cart_1e_grids(double *out, double *gctr, FINT *dims, } -void c2s_sf_1e_grids(double *out, double *gctr, FINT *dims, - CINTEnvVars *envs, double *cache) +void c2s_sf_1e_grids(dtype *out, dtype *gctr, FINT *dims, + CINTEnvVars *envs, dtype *cache) { FINT ngrids = envs->ngrids; FINT *shls = envs->shls; @@ -14274,12 +14275,12 @@ void c2s_sf_1e_grids(double *out, double *gctr, FINT *dims, FINT ic, jc, grids_offset; FINT bgrids, bgrids_di; FINT buflen = GRID_BLKSIZE * di * nf2j; - double *tmp1R, *tmp1I, *tmp2R, *tmp2I; + dtype *tmp1R, *tmp1I, *tmp2R, *tmp2I; MALLOC_ALIGN8_INSTACK(tmp1R, buflen); MALLOC_ALIGN8_INSTACK(tmp1I, buflen); MALLOC_ALIGN8_INSTACK(tmp2R, buflen); MALLOC_ALIGN8_INSTACK(tmp2I, buflen); - double *pij; + dtype *pij; for (grids_offset = 0; grids_offset < ngrids; grids_offset += GRID_BLKSIZE) { bgrids = MIN(ngrids - grids_offset, GRID_BLKSIZE); @@ -14294,8 +14295,8 @@ void c2s_sf_1e_grids(double *out, double *gctr, FINT *dims, } } } } -void c2s_sf_1e_gridsi(double *out, double *gctr, FINT *dims, - CINTEnvVars *envs, double *cache) +void c2s_sf_1e_gridsi(dtype *out, dtype *gctr, FINT *dims, + CINTEnvVars *envs, dtype *cache) { FINT ngrids = envs->ngrids; FINT *shls = envs->shls; @@ -14321,12 +14322,12 @@ void c2s_sf_1e_gridsi(double *out, double *gctr, FINT *dims, FINT ic, jc, grids_offset; FINT bgrids, bgrids_di; FINT buflen = GRID_BLKSIZE * di * nf2j; - double *tmp1R, *tmp1I, *tmp2R, *tmp2I; + dtype *tmp1R, *tmp1I, *tmp2R, *tmp2I; MALLOC_ALIGN8_INSTACK(tmp1R, buflen); MALLOC_ALIGN8_INSTACK(tmp1I, buflen); MALLOC_ALIGN8_INSTACK(tmp2R, buflen); MALLOC_ALIGN8_INSTACK(tmp2I, buflen); - double *pij; + dtype *pij; for (grids_offset = 0; grids_offset < ngrids; grids_offset += GRID_BLKSIZE) { bgrids = MIN(ngrids - grids_offset, GRID_BLKSIZE); @@ -14341,8 +14342,8 @@ void c2s_sf_1e_gridsi(double *out, double *gctr, FINT *dims, } } } } -void c2s_si_1e_grids(double *out, double *gctr, FINT *dims, - CINTEnvVars *envs, double *cache) +void c2s_si_1e_grids(dtype *out, dtype *gctr, FINT *dims, + CINTEnvVars *envs, dtype *cache) { FINT ngrids = envs->ngrids; FINT *shls = envs->shls; @@ -14368,17 +14369,17 @@ void c2s_si_1e_grids(double *out, double *gctr, FINT *dims, FINT nf = envs->nf; FINT ic, jc, grids_offset; FINT bgrids, bgrids_di, bgrids_nf; - double *gc_x = gctr; - double *gc_y = gc_x + ngrids * nf * i_ctr * j_ctr; - double *gc_z = gc_y + ngrids * nf * i_ctr * j_ctr; - double *gc_1 = gc_z + ngrids * nf * i_ctr * j_ctr; + dtype *gc_x = gctr; + dtype *gc_y = gc_x + ngrids * nf * i_ctr * j_ctr; + dtype *gc_z = gc_y + ngrids * nf * i_ctr * j_ctr; + dtype *gc_1 = gc_z + ngrids * nf * i_ctr * j_ctr; FINT buflen = GRID_BLKSIZE * di * nf2j; - double *tmp1R, *tmp1I, *tmp2R, *tmp2I; + dtype *tmp1R, *tmp1I, *tmp2R, *tmp2I; MALLOC_ALIGN8_INSTACK(tmp1R, buflen); MALLOC_ALIGN8_INSTACK(tmp1I, buflen); MALLOC_ALIGN8_INSTACK(tmp2R, buflen); MALLOC_ALIGN8_INSTACK(tmp2I, buflen); - double *pij; + dtype *pij; for (grids_offset = 0; grids_offset < ngrids; grids_offset += GRID_BLKSIZE) { bgrids = MIN(ngrids - grids_offset, GRID_BLKSIZE); @@ -14397,8 +14398,8 @@ void c2s_si_1e_grids(double *out, double *gctr, FINT *dims, } } } } -void c2s_si_1e_gridsi(double *out, double *gctr, FINT *dims, - CINTEnvVars *envs, double *cache) +void c2s_si_1e_gridsi(dtype *out, dtype *gctr, FINT *dims, + CINTEnvVars *envs, dtype *cache) { FINT ngrids = envs->ngrids; FINT *shls = envs->shls; @@ -14424,17 +14425,17 @@ void c2s_si_1e_gridsi(double *out, double *gctr, FINT *dims, FINT nf = envs->nf; FINT ic, jc, grids_offset; FINT bgrids, bgrids_di, bgrids_nf; - double *gc_x = gctr; - double *gc_y = gc_x + ngrids * nf * i_ctr * j_ctr; - double *gc_z = gc_y + ngrids * nf * i_ctr * j_ctr; - double *gc_1 = gc_z + ngrids * nf * i_ctr * j_ctr; + dtype *gc_x = gctr; + dtype *gc_y = gc_x + ngrids * nf * i_ctr * j_ctr; + dtype *gc_z = gc_y + ngrids * nf * i_ctr * j_ctr; + dtype *gc_1 = gc_z + ngrids * nf * i_ctr * j_ctr; FINT buflen = GRID_BLKSIZE * di * nf2j; - double *tmp1R, *tmp1I, *tmp2R, *tmp2I; + dtype *tmp1R, *tmp1I, *tmp2R, *tmp2I; MALLOC_ALIGN8_INSTACK(tmp1R, buflen); MALLOC_ALIGN8_INSTACK(tmp1I, buflen); MALLOC_ALIGN8_INSTACK(tmp2R, buflen); MALLOC_ALIGN8_INSTACK(tmp2I, buflen); - double *pij; + dtype *pij; for (grids_offset = 0; grids_offset < ngrids; grids_offset += GRID_BLKSIZE) { bgrids = MIN(ngrids - grids_offset, GRID_BLKSIZE); @@ -14455,8 +14456,8 @@ void c2s_si_1e_gridsi(double *out, double *gctr, FINT *dims, } -void c2s_sph_2e1(double *out, double *gctr, FINT *dims, - CINTEnvVars *envs, double *cache) +void c2s_sph_2e1(dtype *out, dtype *gctr, FINT *dims, + CINTEnvVars *envs, dtype *cache) { FINT i_l = envs->i_l; FINT j_l = envs->j_l; @@ -14486,12 +14487,12 @@ void c2s_sph_2e1(double *out, double *gctr, FINT *dims, FINT ofl = ni * nj * nk * dl; FINT ic, jc, kc, lc; FINT buflen = nfikl*dj; - double *buf1; + dtype *buf1; MALLOC_INSTACK(buf1, buflen*4); - double *buf2 = buf1 + buflen; - double *buf3 = buf2 + buflen; - double *buf4 = buf3 + buflen; - double *pout, *tmp1; + dtype *buf2 = buf1 + buflen; + dtype *buf3 = buf2 + buflen; + dtype *buf4 = buf3 + buflen; + dtype *pout, *tmp1; for (lc = 0; lc < l_ctr; lc++) { for (kc = 0; kc < k_ctr; kc++) { @@ -14510,8 +14511,8 @@ void c2s_sph_2e1(double *out, double *gctr, FINT *dims, } -void c2s_sf_2e1(double *opij, double *gctr, FINT *dims, - CINTEnvVars *envs, double *cache) +void c2s_sf_2e1(dtype *opij, dtype *gctr, FINT *dims, + CINTEnvVars *envs, dtype *cache) { FINT *shls = envs->shls; FINT *bas = envs->bas; @@ -14537,7 +14538,7 @@ void c2s_sf_2e1(double *opij, double *gctr, FINT *dims, FINT d_j = nfk * nfl * nfj; FINT i; FINT buflen = di * nfk * nfl * nf2j; - double *tmp1R, *tmp1I; + dtype *tmp1R, *tmp1I; MALLOC_INSTACK(tmp1R, buflen); MALLOC_INSTACK(tmp1I, buflen); @@ -14549,8 +14550,8 @@ void c2s_sf_2e1(double *opij, double *gctr, FINT *dims, } } -void c2s_sf_2e1i(double *opij, double *gctr, FINT *dims, - CINTEnvVars *envs, double *cache) +void c2s_sf_2e1i(dtype *opij, dtype *gctr, FINT *dims, + CINTEnvVars *envs, dtype *cache) { FINT *shls = envs->shls; FINT *bas = envs->bas; @@ -14576,7 +14577,7 @@ void c2s_sf_2e1i(double *opij, double *gctr, FINT *dims, FINT d_j = nfk * nfl * nfj; FINT i; FINT len1 = di * nfk * nfl * nf2j; - double *tmp1R, *tmp1I; + dtype *tmp1R, *tmp1I; MALLOC_INSTACK(tmp1R, len1); MALLOC_INSTACK(tmp1I, len1); @@ -14589,8 +14590,8 @@ void c2s_sf_2e1i(double *opij, double *gctr, FINT *dims, } -void c2s_sf_2e2(double *fijkl, double *opij, FINT *dims, - CINTEnvVars *envs, double *cache) +void c2s_sf_2e2(dtype *fijkl, dtype *opij, FINT *dims, + CINTEnvVars *envs, dtype *cache) { FINT *shls = envs->shls; FINT *bas = envs->bas; @@ -14629,12 +14630,12 @@ void c2s_sf_2e2(double *fijkl, double *opij, FINT *dims, FINT ic, jc, kc, lc; FINT len1 = di * dk * nf2l * dj; FINT len2 = di * dk * dl * dj; - double *tmp1R, *tmp1I, *tmp2R, *tmp2I; + dtype *tmp1R, *tmp1I, *tmp2R, *tmp2I; MALLOC_INSTACK(tmp1R, len1); MALLOC_INSTACK(tmp1I, len1); MALLOC_INSTACK(tmp2R, len2); MALLOC_INSTACK(tmp2I, len2); - double *pfijkl; + dtype *pfijkl; for (lc = 0; lc < l_ctr; lc++) { for (kc = 0; kc < k_ctr; kc++) { @@ -14647,8 +14648,8 @@ void c2s_sf_2e2(double *fijkl, double *opij, FINT *dims, opij += nop * OF_CMPLX; } } } } } -void c2s_sf_2e2i(double *fijkl, double *opij, FINT *dims, - CINTEnvVars *envs, double *cache) +void c2s_sf_2e2i(dtype *fijkl, dtype *opij, FINT *dims, + CINTEnvVars *envs, dtype *cache) { FINT *shls = envs->shls; FINT *bas = envs->bas; @@ -14687,12 +14688,12 @@ void c2s_sf_2e2i(double *fijkl, double *opij, FINT *dims, FINT ic, jc, kc, lc; FINT len2 = di * dk * dl * dj; FINT len1 = di * dk * nf2l * dj; - double *tmp1R, *tmp1I, *tmp2R, *tmp2I; + dtype *tmp1R, *tmp1I, *tmp2R, *tmp2I; MALLOC_INSTACK(tmp1R, len1); MALLOC_INSTACK(tmp1I, len1); MALLOC_INSTACK(tmp2R, len2); MALLOC_INSTACK(tmp2I, len2); - double *pfijkl; + dtype *pfijkl; for (lc = 0; lc < l_ctr; lc++) { for (kc = 0; kc < k_ctr; kc++) { @@ -14707,8 +14708,8 @@ void c2s_sf_2e2i(double *fijkl, double *opij, FINT *dims, } -void c2s_si_2e1(double *opij, double *gctr, FINT *dims, - CINTEnvVars *envs, double *cache) +void c2s_si_2e1(dtype *opij, dtype *gctr, FINT *dims, + CINTEnvVars *envs, dtype *cache) { FINT *shls = envs->shls; FINT *bas = envs->bas; @@ -14735,12 +14736,12 @@ void c2s_si_2e1(double *opij, double *gctr, FINT *dims, FINT d_i = di * nfk * nfl; FINT d_j = nfk * nfl * nfj; FINT i; - double *gc_x = gctr; - double *gc_y = gc_x + nf * i_ctr * j_ctr * k_ctr * l_ctr; - double *gc_z = gc_y + nf * i_ctr * j_ctr * k_ctr * l_ctr; - double *gc_1 = gc_z + nf * i_ctr * j_ctr * k_ctr * l_ctr; + dtype *gc_x = gctr; + dtype *gc_y = gc_x + nf * i_ctr * j_ctr * k_ctr * l_ctr; + dtype *gc_z = gc_y + nf * i_ctr * j_ctr * k_ctr * l_ctr; + dtype *gc_1 = gc_z + nf * i_ctr * j_ctr * k_ctr * l_ctr; FINT len1 = di * nfk * nfl * nf2j; - double *tmp1R, *tmp1I; + dtype *tmp1R, *tmp1I; MALLOC_INSTACK(tmp1R, len1); MALLOC_INSTACK(tmp1I, len1); @@ -14754,8 +14755,8 @@ void c2s_si_2e1(double *opij, double *gctr, FINT *dims, opij += no * OF_CMPLX; } } -void c2s_si_2e1i(double *opij, double *gctr, FINT *dims, - CINTEnvVars *envs, double *cache) +void c2s_si_2e1i(dtype *opij, dtype *gctr, FINT *dims, + CINTEnvVars *envs, dtype *cache) { FINT *shls = envs->shls; FINT *bas = envs->bas; @@ -14782,12 +14783,12 @@ void c2s_si_2e1i(double *opij, double *gctr, FINT *dims, FINT d_i = di * nfk * nfl; FINT d_j = nfk * nfl * nfj; FINT i; - double *gc_x = gctr; - double *gc_y = gc_x + nf * i_ctr * j_ctr * k_ctr * l_ctr; - double *gc_z = gc_y + nf * i_ctr * j_ctr * k_ctr * l_ctr; - double *gc_1 = gc_z + nf * i_ctr * j_ctr * k_ctr * l_ctr; + dtype *gc_x = gctr; + dtype *gc_y = gc_x + nf * i_ctr * j_ctr * k_ctr * l_ctr; + dtype *gc_z = gc_y + nf * i_ctr * j_ctr * k_ctr * l_ctr; + dtype *gc_1 = gc_z + nf * i_ctr * j_ctr * k_ctr * l_ctr; FINT len1 = di * nfk * nfl * nf2j; - double *tmp1R, *tmp1I; + dtype *tmp1R, *tmp1I; MALLOC_INSTACK(tmp1R, len1); MALLOC_INSTACK(tmp1I, len1); @@ -14802,8 +14803,8 @@ void c2s_si_2e1i(double *opij, double *gctr, FINT *dims, } } -void c2s_si_2e2(double *fijkl, double *opij, FINT *dims, - CINTEnvVars *envs, double *cache) +void c2s_si_2e2(dtype *fijkl, dtype *opij, FINT *dims, + CINTEnvVars *envs, dtype *cache) { FINT *shls = envs->shls; FINT *bas = envs->bas; @@ -14840,13 +14841,13 @@ void c2s_si_2e2(double *fijkl, double *opij, FINT *dims, FINT ofk = ni * nj * dk; FINT ofl = ni * nj * nk * dl; FINT ic, jc, kc, lc; - double *pfijkl; - double *ox = opij; - double *oy = ox + nop * OF_CMPLX * i_ctr * j_ctr * k_ctr * l_ctr; - double *oz = oy + nop * OF_CMPLX * i_ctr * j_ctr * k_ctr * l_ctr; - double *o1 = oz + nop * OF_CMPLX * i_ctr * j_ctr * k_ctr * l_ctr; + dtype *pfijkl; + dtype *ox = opij; + dtype *oy = ox + nop * OF_CMPLX * i_ctr * j_ctr * k_ctr * l_ctr; + dtype *oz = oy + nop * OF_CMPLX * i_ctr * j_ctr * k_ctr * l_ctr; + dtype *o1 = oz + nop * OF_CMPLX * i_ctr * j_ctr * k_ctr * l_ctr; FINT buflen = di * dk * nf2l * dj; - double *tmp1R, *tmp1I, *tmp2R, *tmp2I; + dtype *tmp1R, *tmp1I, *tmp2R, *tmp2I; MALLOC_INSTACK(tmp1R, buflen); MALLOC_INSTACK(tmp1I, buflen); MALLOC_INSTACK(tmp2R, buflen); @@ -14867,8 +14868,8 @@ void c2s_si_2e2(double *fijkl, double *opij, FINT *dims, } } } } } -void c2s_si_2e2i(double *fijkl, double *opij, FINT *dims, - CINTEnvVars *envs, double *cache) +void c2s_si_2e2i(dtype *fijkl, dtype *opij, FINT *dims, + CINTEnvVars *envs, dtype *cache) { FINT *shls = envs->shls; FINT *bas = envs->bas; @@ -14905,13 +14906,13 @@ void c2s_si_2e2i(double *fijkl, double *opij, FINT *dims, FINT ofk = ni * nj * dk; FINT ofl = ni * nj * nk * dl; FINT ic, jc, kc, lc; - double *pfijkl; - double *ox = opij; - double *oy = ox + nop * OF_CMPLX * i_ctr * j_ctr * k_ctr * l_ctr; - double *oz = oy + nop * OF_CMPLX * i_ctr * j_ctr * k_ctr * l_ctr; - double *o1 = oz + nop * OF_CMPLX * i_ctr * j_ctr * k_ctr * l_ctr; + dtype *pfijkl; + dtype *ox = opij; + dtype *oy = ox + nop * OF_CMPLX * i_ctr * j_ctr * k_ctr * l_ctr; + dtype *oz = oy + nop * OF_CMPLX * i_ctr * j_ctr * k_ctr * l_ctr; + dtype *o1 = oz + nop * OF_CMPLX * i_ctr * j_ctr * k_ctr * l_ctr; FINT buflen = di * dk * nf2l * dj; - double *tmp1R, *tmp1I, *tmp2R, *tmp2I; + dtype *tmp1R, *tmp1I, *tmp2R, *tmp2I; MALLOC_INSTACK(tmp2R, buflen); MALLOC_INSTACK(tmp2I, buflen); MALLOC_INSTACK(tmp1R, buflen); @@ -14933,8 +14934,8 @@ void c2s_si_2e2i(double *fijkl, double *opij, FINT *dims, } -void c2s_cart_1e(double *opij, double *gctr, FINT *dims, - CINTEnvVars *envs, double *cache) +void c2s_cart_1e(dtype *opij, dtype *gctr, FINT *dims, + CINTEnvVars *envs, dtype *cache) { FINT i_ctr = envs->x_ctr[0]; FINT j_ctr = envs->x_ctr[1]; @@ -14945,7 +14946,7 @@ void c2s_cart_1e(double *opij, double *gctr, FINT *dims, FINT nj = dims[1]; FINT ofj = ni * nfj; FINT ic, jc; - double *popij; + dtype *popij; for (jc = 0; jc < j_ctr; jc++) { for (ic = 0; ic < i_ctr; ic++) { @@ -14956,8 +14957,8 @@ void c2s_cart_1e(double *opij, double *gctr, FINT *dims, } -void c2s_cart_2e1(double *fijkl, double *gctr, FINT *dims, CINTEnvVars *envs, - double *cache) +void c2s_cart_2e1(dtype *fijkl, dtype *gctr, FINT *dims, CINTEnvVars *envs, + dtype *cache) { FINT i_ctr = envs->x_ctr[0]; FINT j_ctr = envs->x_ctr[1]; @@ -14976,7 +14977,7 @@ void c2s_cart_2e1(double *fijkl, double *gctr, FINT *dims, CINTEnvVars *envs, FINT ofk = ni * nj * nfk; FINT ofl = ni * nj * nk * nfl; FINT ic, jc, kc, lc; - double *pfijkl; + dtype *pfijkl; for (lc = 0; lc < l_ctr; lc++) { for (kc = 0; kc < k_ctr; kc++) { @@ -14990,8 +14991,8 @@ void c2s_cart_2e1(double *fijkl, double *gctr, FINT *dims, CINTEnvVars *envs, void c2s_cart_2e2() {}; -void c2s_sph_3c2e1(double *bufijk, double *gctr, FINT *dims, - CINTEnvVars *envs, double *cache) +void c2s_sph_3c2e1(dtype *bufijk, dtype *gctr, FINT *dims, + CINTEnvVars *envs, dtype *cache) { FINT i_l = envs->i_l; FINT j_l = envs->j_l; @@ -15013,12 +15014,12 @@ void c2s_sph_3c2e1(double *bufijk, double *gctr, FINT *dims, FINT ofk = ni * nj * dk; FINT ic, jc, kc; FINT buflen = nfi*nfk*dj; - double *buf1; + dtype *buf1; MALLOC_INSTACK(buf1, buflen*3); - double *buf2 = buf1 + buflen; - double *buf3 = buf2 + buflen; - double *pijk; - double *tmp1; + dtype *buf2 = buf1 + buflen; + dtype *buf3 = buf2 + buflen; + dtype *pijk; + dtype *tmp1; for (kc = 0; kc < k_ctr; kc++) { for (jc = 0; jc < j_ctr; jc++) { @@ -15032,8 +15033,8 @@ void c2s_sph_3c2e1(double *bufijk, double *gctr, FINT *dims, } } } } -void c2s_cart_3c2e1(double *bufijk, double *gctr, FINT *dims, - CINTEnvVars *envs, double *cache) +void c2s_cart_3c2e1(dtype *bufijk, dtype *gctr, FINT *dims, + CINTEnvVars *envs, dtype *cache) { FINT i_ctr = envs->x_ctr[0]; FINT j_ctr = envs->x_ctr[1]; @@ -15048,7 +15049,7 @@ void c2s_cart_3c2e1(double *bufijk, double *gctr, FINT *dims, FINT ofj = ni * nfj; FINT ofk = ni * nj * nfk; FINT ic, jc, kc; - double *pijk; + dtype *pijk; for (kc = 0; kc < k_ctr; kc++) { for (jc = 0; jc < j_ctr; jc++) { @@ -15060,8 +15061,8 @@ void c2s_cart_3c2e1(double *bufijk, double *gctr, FINT *dims, } -void c2s_sph_3c2e1_ssc(double *bufijk, double *gctr, FINT *dims, - CINTEnvVars *envs, double *cache) +void c2s_sph_3c2e1_ssc(dtype *bufijk, dtype *gctr, FINT *dims, + CINTEnvVars *envs, dtype *cache) { FINT i_l = envs->i_l; FINT j_l = envs->j_l; @@ -15081,11 +15082,11 @@ void c2s_sph_3c2e1_ssc(double *bufijk, double *gctr, FINT *dims, FINT ofk = ni * nj * nfk; FINT ic, jc, kc; FINT buflen = nfi*nfk*dj; - double *buf1, *buf2; + dtype *buf1, *buf2; MALLOC_INSTACK(buf1, buflen); MALLOC_INSTACK(buf2, buflen); - double *pijk; - double *tmp1; + dtype *pijk; + dtype *tmp1; for (kc = 0; kc < k_ctr; kc++) { for (jc = 0; jc < j_ctr; jc++) { @@ -15099,8 +15100,8 @@ void c2s_sph_3c2e1_ssc(double *bufijk, double *gctr, FINT *dims, } -void c2s_sf_3c2e1(double *opijk, double *gctr, FINT *dims, - CINTEnvVars *envs, double *cache) +void c2s_sf_3c2e1(dtype *opijk, dtype *gctr, FINT *dims, + CINTEnvVars *envs, dtype *cache) { FINT *shls = envs->shls; FINT *bas = envs->bas; @@ -15130,16 +15131,16 @@ void c2s_sf_3c2e1(double *opijk, double *gctr, FINT *dims, FINT ofk = ni * nj * dk; FINT ic, jc, kc; FINT buflen = nfi*dk*nfj; - double *buf, *pbuf; + dtype *buf, *pbuf; MALLOC_INSTACK(buf, buflen); FINT len1 = di * dk * nf2j; FINT len2 = di * dk * dj; - double *tmp1R, *tmp1I, *tmp2R, *tmp2I; + dtype *tmp1R, *tmp1I, *tmp2R, *tmp2I; MALLOC_INSTACK(tmp1R, len1); MALLOC_INSTACK(tmp1I, len1); MALLOC_INSTACK(tmp2R, len2); MALLOC_INSTACK(tmp2I, len2); - double *pijk; + dtype *pijk; for (kc = 0; kc < k_ctr; kc++) { for (jc = 0; jc < j_ctr; jc++) { @@ -15152,8 +15153,8 @@ void c2s_sf_3c2e1(double *opijk, double *gctr, FINT *dims, gctr += nf; } } } } -void c2s_sf_3c2e1i(double *opijk, double *gctr, FINT *dims, - CINTEnvVars *envs, double *cache) +void c2s_sf_3c2e1i(dtype *opijk, dtype *gctr, FINT *dims, + CINTEnvVars *envs, dtype *cache) { FINT *shls = envs->shls; FINT *bas = envs->bas; @@ -15185,16 +15186,16 @@ void c2s_sf_3c2e1i(double *opijk, double *gctr, FINT *dims, FINT d_j = dk * nfj; FINT ic, jc, kc; FINT buflen = nfi*dk*nfj; - double *buf, *pbuf; + dtype *buf, *pbuf; MALLOC_INSTACK(buf, buflen); FINT len1 = di*dk*nf2j; FINT len2 = di*dk*dj; - double *tmp1R, *tmp1I, *tmp2R, *tmp2I; + dtype *tmp1R, *tmp1I, *tmp2R, *tmp2I; MALLOC_INSTACK(tmp1R, len1); MALLOC_INSTACK(tmp1I, len1); MALLOC_INSTACK(tmp2R, len2); MALLOC_INSTACK(tmp2I, len2); - double *pijk; + dtype *pijk; for (kc = 0; kc < k_ctr; kc++) { for (jc = 0; jc < j_ctr; jc++) { @@ -15208,8 +15209,8 @@ void c2s_sf_3c2e1i(double *opijk, double *gctr, FINT *dims, } } } } -void c2s_si_3c2e1(double *opijk, double *gctr, FINT *dims, - CINTEnvVars *envs, double *cache) +void c2s_si_3c2e1(dtype *opijk, dtype *gctr, FINT *dims, + CINTEnvVars *envs, dtype *cache) { FINT *shls = envs->shls; FINT *bas = envs->bas; @@ -15242,25 +15243,25 @@ void c2s_si_3c2e1(double *opijk, double *gctr, FINT *dims, FINT d_i = di * dk; FINT d_j = dk * nf2j; FINT ic, jc, kc; - double *gc_x = gctr; - double *gc_y = gc_x + nf * i_ctr * j_ctr * k_ctr; - double *gc_z = gc_y + nf * i_ctr * j_ctr * k_ctr; - double *gc_1 = gc_z + nf * i_ctr * j_ctr * k_ctr; + dtype *gc_x = gctr; + dtype *gc_y = gc_x + nf * i_ctr * j_ctr * k_ctr; + dtype *gc_z = gc_y + nf * i_ctr * j_ctr * k_ctr; + dtype *gc_1 = gc_z + nf * i_ctr * j_ctr * k_ctr; FINT buflen = nfi*dk*nfj; - double *bufx; + dtype *bufx; MALLOC_INSTACK(bufx, buflen*4); - double *bufy = bufx + buflen; - double *bufz = bufy + buflen; - double *buf1 = bufz + buflen; - double *pgx, *pgy, *pgz, *pg1; + dtype *bufy = bufx + buflen; + dtype *bufz = bufy + buflen; + dtype *buf1 = bufz + buflen; + dtype *pgx, *pgy, *pgz, *pg1; FINT len1 = di * dk * nf2j; FINT len2 = di * dk * dj; - double *tmp1R, *tmp1I, *tmp2R, *tmp2I; + dtype *tmp1R, *tmp1I, *tmp2R, *tmp2I; MALLOC_INSTACK(tmp1R, len1); MALLOC_INSTACK(tmp1I, len1); MALLOC_INSTACK(tmp2R, len2); MALLOC_INSTACK(tmp2I, len2); - double *pijk; + dtype *pijk; for (kc = 0; kc < k_ctr; kc++) { for (jc = 0; jc < j_ctr; jc++) { @@ -15280,8 +15281,8 @@ void c2s_si_3c2e1(double *opijk, double *gctr, FINT *dims, } } } } -void c2s_si_3c2e1i(double *opijk, double *gctr, FINT *dims, - CINTEnvVars *envs, double *cache) +void c2s_si_3c2e1i(dtype *opijk, dtype *gctr, FINT *dims, + CINTEnvVars *envs, dtype *cache) { FINT *shls = envs->shls; FINT *bas = envs->bas; @@ -15312,25 +15313,25 @@ void c2s_si_3c2e1i(double *opijk, double *gctr, FINT *dims, FINT ofj = ni * dj; FINT ofk = ni * nj * dk; FINT ic, jc, kc; - double *gc_x = gctr; - double *gc_y = gc_x + nf * i_ctr * j_ctr * k_ctr; - double *gc_z = gc_y + nf * i_ctr * j_ctr * k_ctr; - double *gc_1 = gc_z + nf * i_ctr * j_ctr * k_ctr; - double *bufx; + dtype *gc_x = gctr; + dtype *gc_y = gc_x + nf * i_ctr * j_ctr * k_ctr; + dtype *gc_z = gc_y + nf * i_ctr * j_ctr * k_ctr; + dtype *gc_1 = gc_z + nf * i_ctr * j_ctr * k_ctr; + dtype *bufx; FINT buflen = nfi*dk*nfj; MALLOC_INSTACK(bufx, buflen*4); - double *bufy = bufx + buflen; - double *bufz = bufy + buflen; - double *buf1 = bufz + buflen; - double *pgx, *pgy, *pgz, *pg1; + dtype *bufy = bufx + buflen; + dtype *bufz = bufy + buflen; + dtype *buf1 = bufz + buflen; + dtype *pgx, *pgy, *pgz, *pg1; FINT len1 = di * dk * nf2j; FINT len2 = di * dk * dj; - double *tmp1R, *tmp1I, *tmp2R, *tmp2I; + dtype *tmp1R, *tmp1I, *tmp2R, *tmp2I; MALLOC_INSTACK(tmp1R, len1); MALLOC_INSTACK(tmp1I, len1); MALLOC_INSTACK(tmp2R, len2); MALLOC_INSTACK(tmp2I, len2); - double *pijk; + dtype *pijk; for (kc = 0; kc < k_ctr; kc++) { for (jc = 0; jc < j_ctr; jc++) { @@ -15350,8 +15351,8 @@ void c2s_si_3c2e1i(double *opijk, double *gctr, FINT *dims, } } } } -void c2s_sf_3c2e1_ssc(double *opijk, double *gctr, FINT *dims, - CINTEnvVars *envs, double *cache) +void c2s_sf_3c2e1_ssc(dtype *opijk, dtype *gctr, FINT *dims, + CINTEnvVars *envs, dtype *cache) { FINT *shls = envs->shls; FINT *bas = envs->bas; @@ -15378,12 +15379,12 @@ void c2s_sf_3c2e1_ssc(double *opijk, double *gctr, FINT *dims, FINT ic, jc, kc; FINT len1 = di*nfk*nf2j; FINT len2 = di*nfk*dj; - double *tmp1R, *tmp1I, *tmp2R, *tmp2I; + dtype *tmp1R, *tmp1I, *tmp2R, *tmp2I; MALLOC_INSTACK(tmp1R, len1); MALLOC_INSTACK(tmp1I, len1); MALLOC_INSTACK(tmp2R, len2); MALLOC_INSTACK(tmp2I, len2); - double *pijk; + dtype *pijk; for (kc = 0; kc < k_ctr; kc++) { for (jc = 0; jc < j_ctr; jc++) { @@ -15396,8 +15397,8 @@ void c2s_sf_3c2e1_ssc(double *opijk, double *gctr, FINT *dims, } } } } -void c2s_sf_3c2e1i_ssc(double *opijk, double *gctr, FINT *dims, - CINTEnvVars *envs, double *cache) +void c2s_sf_3c2e1i_ssc(dtype *opijk, dtype *gctr, FINT *dims, + CINTEnvVars *envs, dtype *cache) { FINT *shls = envs->shls; FINT *bas = envs->bas; @@ -15424,12 +15425,12 @@ void c2s_sf_3c2e1i_ssc(double *opijk, double *gctr, FINT *dims, FINT ic, jc, kc; FINT len1 = di*nfk*nf2j; FINT len2 = di*nfk*dj; - double *tmp1R, *tmp1I, *tmp2R, *tmp2I; + dtype *tmp1R, *tmp1I, *tmp2R, *tmp2I; MALLOC_INSTACK(tmp1R, len1); MALLOC_INSTACK(tmp1I, len1); MALLOC_INSTACK(tmp2R, len2); MALLOC_INSTACK(tmp2I, len2); - double *pijk; + dtype *pijk; for (kc = 0; kc < k_ctr; kc++) { for (jc = 0; jc < j_ctr; jc++) { @@ -15441,8 +15442,8 @@ void c2s_sf_3c2e1i_ssc(double *opijk, double *gctr, FINT *dims, gctr += nf; } } } } -void c2s_si_3c2e1_ssc(double *opijk, double *gctr, FINT *dims, - CINTEnvVars *envs, double *cache) +void c2s_si_3c2e1_ssc(dtype *opijk, dtype *gctr, FINT *dims, + CINTEnvVars *envs, dtype *cache) { FINT *shls = envs->shls; FINT *bas = envs->bas; @@ -15470,18 +15471,18 @@ void c2s_si_3c2e1_ssc(double *opijk, double *gctr, FINT *dims, FINT ofj = ni * dj; FINT ofk = ni * nj * nfk; FINT ic, jc, kc; - double *gc_x = gctr; - double *gc_y = gc_x + nf * i_ctr * j_ctr * k_ctr; - double *gc_z = gc_y + nf * i_ctr * j_ctr * k_ctr; - double *gc_1 = gc_z + nf * i_ctr * j_ctr * k_ctr; + dtype *gc_x = gctr; + dtype *gc_y = gc_x + nf * i_ctr * j_ctr * k_ctr; + dtype *gc_z = gc_y + nf * i_ctr * j_ctr * k_ctr; + dtype *gc_1 = gc_z + nf * i_ctr * j_ctr * k_ctr; FINT len2 = di*nfk*dj; FINT len1 = di*nfk*nf2j; - double *tmp1R, *tmp1I, *tmp2R, *tmp2I; + dtype *tmp1R, *tmp1I, *tmp2R, *tmp2I; MALLOC_INSTACK(tmp1R, len1); MALLOC_INSTACK(tmp1I, len1); MALLOC_INSTACK(tmp2R, len2); MALLOC_INSTACK(tmp2I, len2); - double *pijk; + dtype *pijk; for (kc = 0; kc < k_ctr; kc++) { for (jc = 0; jc < j_ctr; jc++) { @@ -15496,8 +15497,8 @@ void c2s_si_3c2e1_ssc(double *opijk, double *gctr, FINT *dims, gc_1 += nf; } } } } -void c2s_si_3c2e1i_ssc(double *opijk, double *gctr, FINT *dims, - CINTEnvVars *envs, double *cache) +void c2s_si_3c2e1i_ssc(dtype *opijk, dtype *gctr, FINT *dims, + CINTEnvVars *envs, dtype *cache) { FINT *shls = envs->shls; FINT *bas = envs->bas; @@ -15525,18 +15526,18 @@ void c2s_si_3c2e1i_ssc(double *opijk, double *gctr, FINT *dims, FINT ofj = ni * dj; FINT ofk = ni * nj * nfk; FINT ic, jc, kc; - double *gc_x = gctr; - double *gc_y = gc_x + nf * i_ctr * j_ctr * k_ctr; - double *gc_z = gc_y + nf * i_ctr * j_ctr * k_ctr; - double *gc_1 = gc_z + nf * i_ctr * j_ctr * k_ctr; + dtype *gc_x = gctr; + dtype *gc_y = gc_x + nf * i_ctr * j_ctr * k_ctr; + dtype *gc_z = gc_y + nf * i_ctr * j_ctr * k_ctr; + dtype *gc_1 = gc_z + nf * i_ctr * j_ctr * k_ctr; FINT len2 = di*nfk*dj; FINT len1 = di*nfk*nf2j; - double *tmp1R, *tmp1I, *tmp2R, *tmp2I; + dtype *tmp1R, *tmp1I, *tmp2R, *tmp2I; MALLOC_INSTACK(tmp1R, len1); MALLOC_INSTACK(tmp1I, len1); MALLOC_INSTACK(tmp2R, len2); MALLOC_INSTACK(tmp2I, len2); - double *pijk; + dtype *pijk; for (kc = 0; kc < k_ctr; kc++) { for (jc = 0; jc < j_ctr; jc++) { @@ -15553,40 +15554,40 @@ void c2s_si_3c2e1i_ssc(double *opijk, double *gctr, FINT *dims, } -void c2s_sph_3c1e(double *out, double *gctr, FINT *dims, - CINTEnvVars *envs, double *cache) +void c2s_sph_3c1e(dtype *out, dtype *gctr, FINT *dims, + CINTEnvVars *envs, dtype *cache) { c2s_sph_3c2e1(out, gctr, dims, envs, cache); } -void c2s_cart_3c1e(double *out, double *gctr, FINT *dims, - CINTEnvVars *envs, double *cache) +void c2s_cart_3c1e(dtype *out, dtype *gctr, FINT *dims, + CINTEnvVars *envs, dtype *cache) { c2s_cart_3c2e1(out, gctr, dims, envs, cache); } -double *CINTc2s_bra_sph(double *gsph, FINT nket, double *gcart, FINT l) +dtype *CINTc2s_bra_sph(dtype *gsph, FINT nket, dtype *gcart, FINT l) { return (c2s_bra_sph[l])(gsph, nket, gcart, l); } -double *CINTc2s_ket_sph(double *gsph, FINT nbra, double *gcart, FINT l) +dtype *CINTc2s_ket_sph(dtype *gsph, FINT nbra, dtype *gcart, FINT l) { return (c2s_ket_sph[l])(gsph, gcart, nbra, nbra, l); } -double *CINTc2s_ket_sph1(double *sph, double *cart, FINT lds, FINT ldc, FINT l) +dtype *CINTc2s_ket_sph1(dtype *sph, dtype *cart, FINT lds, FINT ldc, FINT l) { return (c2s_ket_sph1[l])(sph, cart, lds, ldc, l); } -void CINTc2s_bra_spinor_e1sf(double *gsp, FINT nket, - double *gcart, FINT kappa, FINT l) +void CINTc2s_bra_spinor_e1sf(dtype *gsp, FINT nket, + dtype *gcart, FINT kappa, FINT l) { FINT nf = _len_cart[l]; FINT nd = _len_spinor(kappa, l); - double *gspa = (double *)gsp; - double *gspb = gspa + nket * nd * OF_CMPLX; - double *coeffR, *coeffI; + dtype *gspa = (dtype *)gsp; + dtype *gspb = gspa + nket * nd * OF_CMPLX; + dtype *coeffR, *coeffI; if (kappa < 0) { coeffR = g_c2s[l].cart2j_gt_lR; coeffI = g_c2s[l].cart2j_gt_lI; @@ -15596,7 +15597,7 @@ void CINTc2s_bra_spinor_e1sf(double *gsp, FINT nket, } FINT i, j, n; - double saR, saI, sbR, sbI, caR, caI, cbR, cbI, v1; + dtype saR, saI, sbR, sbI, caR, caI, cbR, cbI, v1; for (j = 0; j < nket; j++) { for (i = 0; i < nd; i++) { @@ -15623,14 +15624,14 @@ void CINTc2s_bra_spinor_e1sf(double *gsp, FINT nket, } } } -/*void CINTc2s_bra_spinor_sf(double *gsp, FINT nket, - double *gcart, FINT kappa, FINT l) +/*void CINTc2s_bra_spinor_sf(dtype *gsp, FINT nket, + dtype *gcart, FINT kappa, FINT l) { FINT nf = _len_cart[l]; FINT nd = _len_spinor(kappa, l); - double *gspa = (double *)gsp; - double *gspb = gspa + nket * nd * OF_CMPLX; - double *coeffR, *coeffI; + dtype *gspa = (dtype *)gsp; + dtype *gspb = gspa + nket * nd * OF_CMPLX; + dtype *coeffR, *coeffI; if (kappa < 0) { coeffR = g_c2s[l].cart2j_gt_lR; coeffI = g_c2s[l].cart2j_gt_lI; @@ -15640,7 +15641,7 @@ void CINTc2s_bra_spinor_e1sf(double *gsp, FINT nket, } FINT i, j, n; - double saR, saI, sbR, sbI, caR, caI, cbR, cbI, v1R, v1I; + dtype saR, saI, sbR, sbI, caR, caI, cbR, cbI, v1R, v1I; for (j = 0; j < nket; j++) { for (i = 0; i < nd; i++) { @@ -15669,16 +15670,16 @@ void CINTc2s_bra_spinor_e1sf(double *gsp, FINT nket, }*/ -/*void CINTc2s_bra_spinor_si(double *gsp, FINT nket, - double *gcart, FINT kappa, FINT l) +/*void CINTc2s_bra_spinor_si(dtype *gsp, FINT nket, + dtype *gcart, FINT kappa, FINT l) { FINT nf = _len_cart[l]; FINT nf2 = nf * 2; FINT nd = _len_spinor(kappa, l); - double *gspz = (double *)gsp; - double *gcarta = gcart; - double *gcartb = gcarta + nf * nket; - double *coeffR, *coeffI; + dtype *gspz = (dtype *)gsp; + dtype *gcarta = gcart; + dtype *gcartb = gcarta + nf * nket; + dtype *coeffR, *coeffI; if (kappa < 0) { coeffR = g_c2s[l].cart2j_gt_lR; coeffI = g_c2s[l].cart2j_gt_lI; @@ -15688,7 +15689,7 @@ void CINTc2s_bra_spinor_e1sf(double *gsp, FINT nket, } FINT i, j, n; - double sR, sI, caR, caI, cbR, cbI, gaR, gaI, gbR, gbI; + dtype sR, sI, caR, caI, cbR, cbI, gaR, gaI, gbR, gbI; for (j = 0; j < nket; j++) { for (i = 0; i < nd; i++) { @@ -15713,14 +15714,14 @@ void CINTc2s_bra_spinor_e1sf(double *gsp, FINT nket, }*/ -void CINTc2s_ket_spinor_sf1(double *gspa, double *gspb, double *gcart, +void CINTc2s_ket_spinor_sf1(dtype *gspa, dtype *gspb, dtype *gcart, FINT lds, FINT ldc, FINT nctr, FINT kappa, FINT l) { FINT nf = _len_cart[l]; FINT nd = _len_spinor(kappa, l); - double *gspaz = (double *)gspa; - double *gspbz = (double *)gspb; - double *coeffR, *coeffI; + dtype *gspaz = (dtype *)gspa; + dtype *gspbz = (dtype *)gspb; + dtype *coeffR, *coeffI; if (kappa < 0) { coeffR = g_c2s[l].cart2j_gt_lR; coeffI = g_c2s[l].cart2j_gt_lI; @@ -15730,7 +15731,7 @@ void CINTc2s_ket_spinor_sf1(double *gspa, double *gspb, double *gcart, } FINT i, j, k, n; - double caR, caI, cbR, cbI, v1; + dtype caR, caI, cbR, cbI, v1; for (k = 0; k < nctr; k++) { for (i = 0; i < nd; i++) { @@ -15762,14 +15763,14 @@ void CINTc2s_ket_spinor_sf1(double *gspa, double *gspb, double *gcart, } } -void CINTc2s_iket_spinor_sf1(double *gspa, double *gspb, double *gcart, +void CINTc2s_iket_spinor_sf1(dtype *gspa, dtype *gspb, dtype *gcart, FINT lds, FINT ldc, FINT nctr, FINT kappa, FINT l) { FINT nf = _len_cart[l]; FINT nd = _len_spinor(kappa, l); - double *gspaz = (double *)gspa; - double *gspbz = (double *)gspb; - double *coeffR, *coeffI; + dtype *gspaz = (dtype *)gspa; + dtype *gspbz = (dtype *)gspb; + dtype *coeffR, *coeffI; if (kappa < 0) { coeffR = g_c2s[l].cart2j_gt_lR; coeffI = g_c2s[l].cart2j_gt_lI; @@ -15779,7 +15780,7 @@ void CINTc2s_iket_spinor_sf1(double *gspa, double *gspb, double *gcart, } FINT i, j, k, n; - double caR, caI, cbR, cbI, v1; + dtype caR, caI, cbR, cbI, v1; for (k = 0; k < nctr; k++) { for (i = 0; i < nd; i++) { @@ -15811,19 +15812,19 @@ void CINTc2s_iket_spinor_sf1(double *gspa, double *gspb, double *gcart, } } -void CINTc2s_ket_spinor_si1(double *gspa, double *gspb, double *gcart, +void CINTc2s_ket_spinor_si1(dtype *gspa, dtype *gspb, dtype *gcart, FINT lds, FINT ldc, FINT nctr, FINT kappa, FINT l) { FINT nf = _len_cart[l]; FINT nd = _len_spinor(kappa, l); FINT ngc = nf * ldc; - double *gc_x = gcart; - double *gc_y = gc_x + nctr*ngc; - double *gc_z = gc_y + nctr*ngc; - double *gc_1 = gc_z + nctr*ngc; - double *gspaz = (double *)gspa; - double *gspbz = (double *)gspb; - double *coeffR, *coeffI; + dtype *gc_x = gcart; + dtype *gc_y = gc_x + nctr*ngc; + dtype *gc_z = gc_y + nctr*ngc; + dtype *gc_1 = gc_z + nctr*ngc; + dtype *gspaz = (dtype *)gspa; + dtype *gspbz = (dtype *)gspb; + dtype *coeffR, *coeffI; if (kappa < 0) { coeffR = g_c2s[l].cart2j_gt_lR; coeffI = g_c2s[l].cart2j_gt_lI; @@ -15833,7 +15834,7 @@ void CINTc2s_ket_spinor_si1(double *gspa, double *gspb, double *gcart, } FINT i, j, k, n; - double caR, caI, cbR, cbI, v1, vx, vy, vz; + dtype caR, caI, cbR, cbI, v1, vx, vy, vz; for (k = 0; k < nctr; k++) { for (i = 0; i < nd; i++) { @@ -15871,19 +15872,19 @@ void CINTc2s_ket_spinor_si1(double *gspa, double *gspb, double *gcart, } } -void CINTc2s_iket_spinor_si1(double *gspa, double *gspb, double *gcart, +void CINTc2s_iket_spinor_si1(dtype *gspa, dtype *gspb, dtype *gcart, FINT lds, FINT ldc, FINT nctr, FINT kappa, FINT l) { FINT nf = _len_cart[l]; FINT nd = _len_spinor(kappa, l); FINT ngc = nf * ldc; - double *gc_x = gcart; - double *gc_y = gc_x + nctr*ngc; - double *gc_z = gc_y + nctr*ngc; - double *gc_1 = gc_z + nctr*ngc; - double *gspaz = (double *)gspa; - double *gspbz = (double *)gspb; - double *coeffR, *coeffI; + dtype *gc_x = gcart; + dtype *gc_y = gc_x + nctr*ngc; + dtype *gc_z = gc_y + nctr*ngc; + dtype *gc_1 = gc_z + nctr*ngc; + dtype *gspaz = (dtype *)gspa; + dtype *gspbz = (dtype *)gspb; + dtype *coeffR, *coeffI; if (kappa < 0) { coeffR = g_c2s[l].cart2j_gt_lR; coeffI = g_c2s[l].cart2j_gt_lI; @@ -15893,7 +15894,7 @@ void CINTc2s_iket_spinor_si1(double *gspa, double *gspb, double *gcart, } FINT i, j, k, n; - double caR, caI, cbR, cbI, v1, vx, vy, vz; + dtype caR, caI, cbR, cbI, v1, vx, vy, vz; for (k = 0; k < nctr; k++) { for (i = 0; i < nd; i++) { @@ -15933,14 +15934,14 @@ void CINTc2s_iket_spinor_si1(double *gspa, double *gspb, double *gcart, } -double *CINTs2c_bra_sph(double *gsph, FINT nket, double *gcart, FINT l) +dtype *CINTs2c_bra_sph(dtype *gsph, FINT nket, dtype *gcart, FINT l) { FINT nf = (l+1)*(l+2)/2; FINT nd = l * 2 + 1; CINTdgemm_NN1(nf, nket, nd, g_c2s[l].cart2sph, gsph, gcart, nf); return gcart; } -double *CINTs2c_ket_sph(double *gsph, FINT nbra, double *gcart, FINT l) +dtype *CINTs2c_ket_sph(dtype *gsph, FINT nbra, dtype *gcart, FINT l) { FINT nf = (l+1)*(l+2)/2; FINT nd = l * 2 + 1; @@ -16035,7 +16036,7 @@ void cintshells_spinor_offset_(FINT ao_loc[], const FINT *bas, const FINT *nbas) CINTshells_spinor_offset(ao_loc, bas, *nbas); } -double cintgto_norm_(FINT *n, double *a) +dtype cintgto_norm_(FINT *n, dtype *a) { return CINTgto_norm(*n, *a); } @@ -16045,13 +16046,13 @@ double cintgto_norm_(FINT *n, double *a) void cintinit_2e_optimizer_(CINTOpt **opt, FINT *atm, FINT *natm, - FINT *bas, FINT *nbas, double *env) + FINT *bas, FINT *nbas, dtype *env) { CINTinit_2e_optimizer(opt, atm, *natm, bas, *nbas, env); } void cintinit_optimizer_(CINTOpt **opt, FINT *atm, FINT *natm, - FINT *bas, FINT *nbas, double *env) + FINT *bas, FINT *nbas, dtype *env) { cintinit_2e_optimizer_(opt, atm, natm, bas, nbas, env); } @@ -16073,11 +16074,11 @@ void cintdel_optimizer_(CINTOpt **opt) void CINTinit_int1e_grids_EnvVars(CINTEnvVars *envs, FINT *ng, FINT *shls, FINT *atm, FINT natm, - FINT *bas, FINT nbas, double *env) + FINT *bas, FINT nbas, dtype *env) { CINTinit_int1e_EnvVars(envs, ng, shls, atm, natm, bas, nbas, env); FINT ngrids = shls[3] - shls[2]; - double *grids = env + (size_t)env[PTR_GRIDS] + shls[2] * 3; + dtype *grids = env + (size_t)env[PTR_GRIDS] + shls[2] * 3; envs->ngrids = ngrids; envs->grids = grids; @@ -16086,7 +16087,7 @@ void CINTinit_int1e_grids_EnvVars(CINTEnvVars *envs, FINT *ng, FINT *shls, int rys_order = envs->nrys_roots; int nroots = rys_order; - double omega = env[PTR_RANGE_OMEGA]; + dtype omega = env[PTR_RANGE_OMEGA]; if (omega < 0 && rys_order <= 3) { nroots *= 2; } @@ -16119,26 +16120,26 @@ void CINTinit_int1e_grids_EnvVars(CINTEnvVars *envs, FINT *ng, FINT *shls, r[ig+GRID_BLKSIZE*1]*r[ig+GRID_BLKSIZE*1] + \ r[ig+GRID_BLKSIZE*2]*r[ig+GRID_BLKSIZE*2]) -FINT CINTg0_1e_grids(double *g, double cutoff, - CINTEnvVars *envs, double *cache, double *gridsT) +FINT CINTg0_1e_grids(dtype *g, dtype cutoff, + CINTEnvVars *envs, dtype *cache, dtype *gridsT) { FINT ngrids = envs->ngrids; FINT bgrids = MIN(ngrids - envs->grids_offset, GRID_BLKSIZE); int nroots = envs->nrys_roots; - double *gx = g; - double *gy = g + envs->g_size; - double *gz = g + envs->g_size * 2; - double *w = gz; - double *rij = envs->rij; - double ubuf[MXRYSROOTS]; - double wbuf[MXRYSROOTS]; - double *u; + dtype *gx = g; + dtype *gy = g + envs->g_size; + dtype *gz = g + envs->g_size * 2; + dtype *w = gz; + dtype *rij = envs->rij; + dtype ubuf[MXRYSROOTS]; + dtype wbuf[MXRYSROOTS]; + dtype *u; MALLOC_ALIGN8_INSTACK(u, GRID_BLKSIZE*nroots); - double *rijrg; + dtype *rijrg; MALLOC_ALIGN8_INSTACK(rijrg, GRID_BLKSIZE*3); - double aij = envs->ai[0] + envs->aj[0]; + dtype aij = envs->ai[0] + envs->aj[0]; FINT n, i, j, ig; - double x, fac1; + dtype x, fac1; for (i = 0; i < nroots; i++) { for (ig = 0; ig < bgrids; ig++) { @@ -16153,9 +16154,9 @@ FINT CINTg0_1e_grids(double *g, double cutoff, rijrg[ig+GRID_BLKSIZE*2] = gridsT[ig+GRID_BLKSIZE*2] - rij[2]; } - double omega = envs->env[PTR_RANGE_OMEGA]; - double zeta = envs->env[PTR_RINV_ZETA]; - double omega2, theta, sqrt_theta, a0, tau2; + dtype omega = envs->env[PTR_RANGE_OMEGA]; + dtype zeta = envs->env[PTR_RINV_ZETA]; + dtype omega2, theta, sqrt_theta, a0, tau2; assert(zeta >= 0); if (omega == 0. && zeta == 0.) { @@ -16187,9 +16188,9 @@ FINT CINTg0_1e_grids(double *g, double cutoff, - double temp_cutoff = MIN(cutoff, EXPCUTOFF_SR); + dtype temp_cutoff = MIN(cutoff, EXPCUTOFF_SR); int rorder = envs->rys_order; - double tau_theta, fac_theta; + dtype tau_theta, fac_theta; for (ig = 0; ig < bgrids; ig++) { x = a0 * RGSQUARE(rijrg, ig); if (theta * x > temp_cutoff) { @@ -16252,9 +16253,9 @@ FINT CINTg0_1e_grids(double *g, double cutoff, return 1; } - double *rirj = envs->rirj; + dtype *rirj = envs->rirj; FINT lj, di, dj; - double *rx; + dtype *rx; if (envs->li_ceil > envs->lj_ceil) { lj = envs->lj_ceil; @@ -16268,21 +16269,21 @@ FINT CINTg0_1e_grids(double *g, double cutoff, dj = envs->g_stride_i; rx = envs->rj; } - double rijrx[3]; + dtype rijrx[3]; rijrx[0] = rij[0] - rx[0]; rijrx[1] = rij[1] - rx[1]; rijrx[2] = rij[2] - rx[2]; - double *p0x, *p0y, *p0z; - double *p1x, *p1y, *p1z; - double *p2x, *p2y, *p2z; - double *t2; + dtype *p0x, *p0y, *p0z; + dtype *p1x, *p1y, *p1z; + dtype *p2x, *p2y, *p2z; + dtype *t2; MALLOC_ALIGN8_INSTACK(t2, GRID_BLKSIZE*4); - double *rirgx = t2 + GRID_BLKSIZE; - double *rirgy = rirgx + GRID_BLKSIZE; - double *rirgz = rirgy + GRID_BLKSIZE; - double aij2 = 0.5 / aij; - double tx, ty, tz; + dtype *rirgx = t2 + GRID_BLKSIZE; + dtype *rirgy = rirgx + GRID_BLKSIZE; + dtype *rirgz = rirgy + GRID_BLKSIZE; + dtype aij2 = 0.5 / aij; + dtype tx, ty, tz; for (n = 0; n < nroots; n++) { p0x = gx + GRID_BLKSIZE*n; @@ -16347,7 +16348,7 @@ FINT CINTg0_1e_grids(double *g, double cutoff, return 1; } -void CINTgout1e_grids(double *gout, double *g, FINT *idx, +void CINTgout1e_grids(dtype *gout, dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { FINT ngrids = envs->ngrids; @@ -16355,8 +16356,8 @@ void CINTgout1e_grids(double *gout, double *g, FINT *idx, FINT nroots = envs->nrys_roots; FINT nf = envs->nf; FINT i, n, ig; - double *gx, *gy, *gz; - double s[GRID_BLKSIZE]; + dtype *gx, *gy, *gz; + dtype s[GRID_BLKSIZE]; if (gout_empty) { for (n = 0; n < nf; n++, idx+=3) { @@ -16395,7 +16396,7 @@ void CINTgout1e_grids(double *gout, double *g, FINT *idx, } } -void CINTnabla1i_grids(double *f, double *g, +void CINTnabla1i_grids(dtype *f, dtype *g, FINT li, FINT lj, CINTEnvVars *envs) { FINT ngrids = envs->ngrids; @@ -16403,14 +16404,14 @@ void CINTnabla1i_grids(double *f, double *g, FINT nroots = envs->nrys_roots; const FINT di = envs->g_stride_i; const FINT dj = envs->g_stride_j; - const double ai2 = -2 * envs->ai[0]; + const dtype ai2 = -2 * envs->ai[0]; FINT i, j, n, ig, ptr; - const double *gx = g; - const double *gy = g + envs->g_size; - const double *gz = g + envs->g_size * 2; - double *fx = f; - double *fy = f + envs->g_size; - double *fz = f + envs->g_size * 2; + const dtype *gx = g; + const dtype *gy = g + envs->g_size; + const dtype *gz = g + envs->g_size * 2; + dtype *fx = f; + dtype *fy = f + envs->g_size; + dtype *fz = f + envs->g_size * 2; for (j = 0; j <= lj; j++) { @@ -16437,7 +16438,7 @@ void CINTnabla1i_grids(double *f, double *g, } } -void CINTnabla1j_grids(double *f, double *g, +void CINTnabla1j_grids(dtype *f, dtype *g, FINT li, FINT lj, CINTEnvVars *envs) { FINT ngrids = envs->ngrids; @@ -16445,14 +16446,14 @@ void CINTnabla1j_grids(double *f, double *g, FINT nroots = envs->nrys_roots; const FINT di = envs->g_stride_i; const FINT dj = envs->g_stride_j; - const double aj2 = -2 * envs->aj[0]; + const dtype aj2 = -2 * envs->aj[0]; FINT i, j, n, ig, ptr; - const double *gx = g; - const double *gy = g + envs->g_size; - const double *gz = g + envs->g_size * 2; - double *fx = f; - double *fy = f + envs->g_size; - double *fz = f + envs->g_size * 2; + const dtype *gx = g; + const dtype *gy = g + envs->g_size; + const dtype *gz = g + envs->g_size * 2; + dtype *fx = f; + dtype *fy = f + envs->g_size; + dtype *fz = f + envs->g_size * 2; for (i = 0; i <= li; i++) { @@ -16479,7 +16480,7 @@ void CINTnabla1j_grids(double *f, double *g, } } } } -void CINTx1i_grids(double *f, double *g, double *ri, +void CINTx1i_grids(dtype *f, dtype *g, dtype *ri, FINT li, FINT lj, CINTEnvVars *envs) { FINT ngrids = envs->ngrids; @@ -16488,12 +16489,12 @@ void CINTx1i_grids(double *f, double *g, double *ri, FINT i, j, n, ig, ptr; const FINT di = envs->g_stride_i; const FINT dj = envs->g_stride_j; - const double *gx = g; - const double *gy = g + envs->g_size; - const double *gz = g + envs->g_size * 2; - double *fx = f; - double *fy = f + envs->g_size; - double *fz = f + envs->g_size * 2; + const dtype *gx = g; + const dtype *gy = g + envs->g_size; + const dtype *gz = g + envs->g_size * 2; + dtype *fx = f; + dtype *fy = f + envs->g_size; + dtype *fz = f + envs->g_size * 2; for (j = 0; j <= lj; j++) { for (i = 0; i <= li; i++) { @@ -16508,7 +16509,7 @@ void CINTx1i_grids(double *f, double *g, double *ri, } } } } -void CINTx1j_grids(double *f, double *g, double *rj, +void CINTx1j_grids(dtype *f, dtype *g, dtype *rj, FINT li, FINT lj, CINTEnvVars *envs) { FINT ngrids = envs->ngrids; @@ -16517,12 +16518,12 @@ void CINTx1j_grids(double *f, double *g, double *rj, FINT i, j, n, ig, ptr; const FINT di = envs->g_stride_i; const FINT dj = envs->g_stride_j; - const double *gx = g; - const double *gy = g + envs->g_size; - const double *gz = g + envs->g_size * 2; - double *fx = f; - double *fy = f + envs->g_size; - double *fz = f + envs->g_size * 2; + const dtype *gx = g; + const dtype *gy = g + envs->g_size; + const dtype *gz = g + envs->g_size * 2; + dtype *fx = f; + dtype *fy = f + envs->g_size; + dtype *fz = f + envs->g_size * 2; for (j = 0; j <= lj; j++) { for (i = 0; i <= li; i++) { @@ -16549,7 +16550,7 @@ void CINTx1j_grids(double *f, double *g, double *rj, type *GZ = G + envs->g_size * 2 void CINTinit_int2e_EnvVars(CINTEnvVars *envs, FINT *ng, FINT *shls, - FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) + FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { envs->natm = natm; envs->nbas = nbas; @@ -16603,7 +16604,7 @@ void CINTinit_int2e_EnvVars(CINTEnvVars *envs, FINT *ng, FINT *shls, int rys_order =(envs->li_ceil + envs->lj_ceil + envs->lk_ceil + envs->ll_ceil)/2 + 1; int nrys_roots = rys_order; - double omega = env[PTR_RANGE_OMEGA]; + dtype omega = env[PTR_RANGE_OMEGA]; if (omega < 0 && rys_order <= 3) { nrys_roots *= 2; } @@ -16819,7 +16820,7 @@ void CINTg2e_index_xyz(FINT *idx, const CINTEnvVars *envs) } -void CINTg0_2e_2d(double *g, Rys2eT *bc, CINTEnvVars *envs) +void CINTg0_2e_2d(dtype *g, Rys2eT *bc, CINTEnvVars *envs) { const FINT nroots = envs->nrys_roots; const FINT nmax = envs->li_ceil + envs->lj_ceil; @@ -16827,10 +16828,10 @@ void CINTg0_2e_2d(double *g, Rys2eT *bc, CINTEnvVars *envs) const FINT dm = envs->g2d_klmax; const FINT dn = envs->g2d_ijmax; FINT i, j, m, n, off; - DEF_GXYZ(double, g, gx, gy, gz); - double *p0x, *p0y, *p0z; - double *p1x, *p1y, *p1z; - double nb1, mb0; + DEF_GXYZ(dtype, g, gx, gy, gz); + dtype *p0x, *p0y, *p0z; + dtype *p1x, *p1y, *p1z; + dtype nb1, mb0; for (i = 0; i < nroots; i++) { gx[i] = 1; @@ -16838,10 +16839,10 @@ void CINTg0_2e_2d(double *g, Rys2eT *bc, CINTEnvVars *envs) } - double s0x, s1x, s2x, t0x, t1x; - double s0y, s1y, s2y, t0y, t1y; - double s0z, s1z, s2z, t0z, t1z; - double c00x, c00y, c00z, c0px, c0py, c0pz, b10, b01, b00; + dtype s0x, s1x, s2x, t0x, t1x; + dtype s0y, s1y, s2y, t0y, t1y; + dtype s0z, s1z, s2z, t0z, t1z; + dtype c00x, c00y, c00z, c0px, c0py, c0pz, b10, b01, b00; for (i = 0; i < nroots; i++) { c00x = bc->c00x[i]; c00y = bc->c00y[i]; @@ -16973,7 +16974,7 @@ void CINTg0_2e_2d(double *g, Rys2eT *bc, CINTEnvVars *envs) -void CINTg0_lj2d_4d(double * g, CINTEnvVars *envs) +void CINTg0_lj2d_4d(dtype * g, CINTEnvVars *envs) { FINT li = envs->li_ceil; FINT lk = envs->lk_ceil; @@ -16990,11 +16991,11 @@ void CINTg0_lj2d_4d(double * g, CINTEnvVars *envs) FINT dk = envs->g_stride_k; FINT dl = envs->g_stride_l; FINT dj = envs->g_stride_j; - double *rirj = envs->rirj; - double *rkrl = envs->rkrl; - DEF_GXYZ(double, g, gx, gy, gz); - double *p1x, *p1y, *p1z, *p2x, *p2y, *p2z; - double rx, ry, rz; + dtype *rirj = envs->rirj; + dtype *rkrl = envs->rkrl; + DEF_GXYZ(dtype, g, gx, gy, gz); + dtype *p1x, *p1y, *p1z, *p2x, *p2y, *p2z; + dtype rx, ry, rz; rx = rirj[0]; @@ -17040,7 +17041,7 @@ void CINTg0_lj2d_4d(double * g, CINTEnvVars *envs) } -void CINTg0_kj2d_4d(double *g, CINTEnvVars *envs) +void CINTg0_kj2d_4d(dtype *g, CINTEnvVars *envs) { FINT li = envs->li_ceil; FINT ll = envs->ll_ceil; @@ -17057,11 +17058,11 @@ void CINTg0_kj2d_4d(double *g, CINTEnvVars *envs) FINT dk = envs->g_stride_k; FINT dl = envs->g_stride_l; FINT dj = envs->g_stride_j; - double *rirj = envs->rirj; - double *rkrl = envs->rkrl; - DEF_GXYZ(double, g, gx, gy, gz); - double *p1x, *p1y, *p1z, *p2x, *p2y, *p2z; - double rx, ry, rz; + dtype *rirj = envs->rirj; + dtype *rkrl = envs->rkrl; + DEF_GXYZ(dtype, g, gx, gy, gz); + dtype *p1x, *p1y, *p1z, *p2x, *p2y, *p2z; + dtype rx, ry, rz; rx = rirj[0]; @@ -17107,7 +17108,7 @@ void CINTg0_kj2d_4d(double *g, CINTEnvVars *envs) } -void CINTg0_il2d_4d(double *g, CINTEnvVars *envs) +void CINTg0_il2d_4d(dtype *g, CINTEnvVars *envs) { FINT lk = envs->lk_ceil; FINT lj = envs->lj_ceil; @@ -17124,11 +17125,11 @@ void CINTg0_il2d_4d(double *g, CINTEnvVars *envs) FINT dk = envs->g_stride_k; FINT dl = envs->g_stride_l; FINT dj = envs->g_stride_j; - double *rirj = envs->rirj; - double *rkrl = envs->rkrl; - DEF_GXYZ(double, g, gx, gy, gz); - double *p1x, *p1y, *p1z, *p2x, *p2y, *p2z; - double rx, ry, rz; + dtype *rirj = envs->rirj; + dtype *rkrl = envs->rkrl; + DEF_GXYZ(dtype, g, gx, gy, gz); + dtype *p1x, *p1y, *p1z, *p2x, *p2y, *p2z; + dtype rx, ry, rz; rx = rkrl[0]; @@ -17174,7 +17175,7 @@ void CINTg0_il2d_4d(double *g, CINTEnvVars *envs) } -void CINTg0_ik2d_4d(double *g, CINTEnvVars *envs) +void CINTg0_ik2d_4d(dtype *g, CINTEnvVars *envs) { FINT lj = envs->lj_ceil; FINT ll = envs->ll_ceil; @@ -17191,11 +17192,11 @@ void CINTg0_ik2d_4d(double *g, CINTEnvVars *envs) FINT dk = envs->g_stride_k; FINT dl = envs->g_stride_l; FINT dj = envs->g_stride_j; - double *rirj = envs->rirj; - double *rkrl = envs->rkrl; - DEF_GXYZ(double, g, gx, gy, gz); - double *p1x, *p1y, *p1z, *p2x, *p2y, *p2z; - double rx, ry, rz; + dtype *rirj = envs->rirj; + dtype *rkrl = envs->rkrl; + DEF_GXYZ(dtype, g, gx, gy, gz); + dtype *p1x, *p1y, *p1z, *p2x, *p2y, *p2z; + dtype rx, ry, rz; rx = rkrl[0]; @@ -17244,7 +17245,7 @@ void CINTg0_ik2d_4d(double *g, CINTEnvVars *envs) } -static inline void _g0_2d4d_0000(double *g, Rys2eT *bc, CINTEnvVars *envs) +static inline void _g0_2d4d_0000(dtype *g, Rys2eT *bc, CINTEnvVars *envs) { g[0] = 1; g[1] = 1; @@ -17252,11 +17253,11 @@ static inline void _g0_2d4d_0000(double *g, Rys2eT *bc, CINTEnvVars *envs) } -static inline void _g0_2d4d_0001(double *g, Rys2eT *bc, CINTEnvVars *envs) +static inline void _g0_2d4d_0001(dtype *g, Rys2eT *bc, CINTEnvVars *envs) { - double *cpx = bc->c0px; - double *cpy = bc->c0py; - double *cpz = bc->c0pz; + dtype *cpx = bc->c0px; + dtype *cpy = bc->c0py; + dtype *cpz = bc->c0pz; g[0] = 1; g[1] = cpx[0]; g[2] = 1; @@ -17266,12 +17267,12 @@ static inline void _g0_2d4d_0001(double *g, Rys2eT *bc, CINTEnvVars *envs) } -static inline void _g0_2d4d_0002(double *g, Rys2eT *bc, CINTEnvVars *envs) +static inline void _g0_2d4d_0002(dtype *g, Rys2eT *bc, CINTEnvVars *envs) { - double *cpx = bc->c0px; - double *cpy = bc->c0py; - double *cpz = bc->c0pz; - double *b01 = bc->b01; + dtype *cpx = bc->c0px; + dtype *cpy = bc->c0py; + dtype *cpz = bc->c0pz; + dtype *b01 = bc->b01; g[0] = 1; g[1] = 1; g[2] = cpx[0]; @@ -17293,12 +17294,12 @@ static inline void _g0_2d4d_0002(double *g, Rys2eT *bc, CINTEnvVars *envs) } -static inline void _g0_2d4d_0003(double *g, Rys2eT *bc, CINTEnvVars *envs) +static inline void _g0_2d4d_0003(dtype *g, Rys2eT *bc, CINTEnvVars *envs) { - double *cpx = bc->c0px; - double *cpy = bc->c0py; - double *cpz = bc->c0pz; - double *b01 = bc->b01; + dtype *cpx = bc->c0px; + dtype *cpy = bc->c0py; + dtype *cpz = bc->c0pz; + dtype *b01 = bc->b01; g[0] = 1; g[1] = 1; g[2] = cpx[0]; @@ -17326,11 +17327,11 @@ static inline void _g0_2d4d_0003(double *g, Rys2eT *bc, CINTEnvVars *envs) } -static inline void _g0_2d4d_0010(double *g, Rys2eT *bc, CINTEnvVars *envs) +static inline void _g0_2d4d_0010(dtype *g, Rys2eT *bc, CINTEnvVars *envs) { - double *cpx = bc->c0px; - double *cpy = bc->c0py; - double *cpz = bc->c0pz; + dtype *cpx = bc->c0px; + dtype *cpy = bc->c0py; + dtype *cpz = bc->c0pz; g[0] = 1; g[1] = cpx[0]; g[2] = 1; @@ -17340,15 +17341,15 @@ static inline void _g0_2d4d_0010(double *g, Rys2eT *bc, CINTEnvVars *envs) } -static inline void _g0_2d4d_0011(double *g, Rys2eT *bc, CINTEnvVars *envs) +static inline void _g0_2d4d_0011(dtype *g, Rys2eT *bc, CINTEnvVars *envs) { - double *cpx = bc->c0px; - double *cpy = bc->c0py; - double *cpz = bc->c0pz; - double *b01 = bc->b01; - double xkxl = envs->rkrl[0]; - double ykyl = envs->rkrl[1]; - double zkzl = envs->rkrl[2]; + dtype *cpx = bc->c0px; + dtype *cpy = bc->c0py; + dtype *cpz = bc->c0pz; + dtype *b01 = bc->b01; + dtype xkxl = envs->rkrl[0]; + dtype ykyl = envs->rkrl[1]; + dtype zkzl = envs->rkrl[2]; g[0] = 1; g[1] = 1; g[4] = cpx[0]; @@ -17375,15 +17376,15 @@ static inline void _g0_2d4d_0011(double *g, Rys2eT *bc, CINTEnvVars *envs) g[27] = g[25] * (zkzl + cpz[1]); } -static inline void _g0_2d4d_0012(double *g, Rys2eT *bc, CINTEnvVars *envs) +static inline void _g0_2d4d_0012(dtype *g, Rys2eT *bc, CINTEnvVars *envs) { - double *cpx = bc->c0px; - double *cpy = bc->c0py; - double *cpz = bc->c0pz; - double *b01 = bc->b01; - double xkxl = envs->rkrl[0]; - double ykyl = envs->rkrl[1]; - double zkzl = envs->rkrl[2]; + dtype *cpx = bc->c0px; + dtype *cpy = bc->c0py; + dtype *cpz = bc->c0pz; + dtype *b01 = bc->b01; + dtype xkxl = envs->rkrl[0]; + dtype ykyl = envs->rkrl[1]; + dtype zkzl = envs->rkrl[2]; g[0] = 1; g[1] = 1; g[4] = cpx[0]; @@ -17422,12 +17423,12 @@ static inline void _g0_2d4d_0012(double *g, Rys2eT *bc, CINTEnvVars *envs) g[35] = g[33] * (zkzl + cpz[1]); } -static inline void _g0_2d4d_0020(double *g, Rys2eT *bc, CINTEnvVars *envs) +static inline void _g0_2d4d_0020(dtype *g, Rys2eT *bc, CINTEnvVars *envs) { - double *cpx = bc->c0px; - double *cpy = bc->c0py; - double *cpz = bc->c0pz; - double *b01 = bc->b01; + dtype *cpx = bc->c0px; + dtype *cpy = bc->c0py; + dtype *cpz = bc->c0pz; + dtype *b01 = bc->b01; g[0] = 1; g[1] = 1; g[2] = cpx[0]; @@ -17448,15 +17449,15 @@ static inline void _g0_2d4d_0020(double *g, Rys2eT *bc, CINTEnvVars *envs) g[17] = cpz[1] * g[15] + b01[1] * g[13]; } -static inline void _g0_2d4d_0021(double *g, Rys2eT *bc, CINTEnvVars *envs) +static inline void _g0_2d4d_0021(dtype *g, Rys2eT *bc, CINTEnvVars *envs) { - double *cpx = bc->c0px; - double *cpy = bc->c0py; - double *cpz = bc->c0pz; - double *b01 = bc->b01; - double xkxl = envs->rkrl[0]; - double ykyl = envs->rkrl[1]; - double zkzl = envs->rkrl[2]; + dtype *cpx = bc->c0px; + dtype *cpy = bc->c0py; + dtype *cpz = bc->c0pz; + dtype *b01 = bc->b01; + dtype xkxl = envs->rkrl[0]; + dtype ykyl = envs->rkrl[1]; + dtype zkzl = envs->rkrl[2]; g[0] = 1; g[1] = 1; g[2] = cpx[0]; @@ -17495,12 +17496,12 @@ static inline void _g0_2d4d_0021(double *g, Rys2eT *bc, CINTEnvVars *envs) g[45] = g[37] * (zkzl + cpz[1]) + 2 * b01[1] * g[35]; } -static inline void _g0_2d4d_0030(double *g, Rys2eT *bc, CINTEnvVars *envs) +static inline void _g0_2d4d_0030(dtype *g, Rys2eT *bc, CINTEnvVars *envs) { - double *cpx = bc->c0px; - double *cpy = bc->c0py; - double *cpz = bc->c0pz; - double *b01 = bc->b01; + dtype *cpx = bc->c0px; + dtype *cpy = bc->c0py; + dtype *cpz = bc->c0pz; + dtype *b01 = bc->b01; g[0] = 1; g[1] = 1; g[2] = cpx[0]; @@ -17527,11 +17528,11 @@ static inline void _g0_2d4d_0030(double *g, Rys2eT *bc, CINTEnvVars *envs) g[23] = cpz[1] * g[21] + 2 * b01[1] * g[19]; } -static inline void _g0_2d4d_0100(double *g, Rys2eT *bc, CINTEnvVars *envs) +static inline void _g0_2d4d_0100(dtype *g, Rys2eT *bc, CINTEnvVars *envs) { - double *c0x = bc->c00x; - double *c0y = bc->c00y; - double *c0z = bc->c00z; + dtype *c0x = bc->c00x; + dtype *c0y = bc->c00y; + dtype *c0z = bc->c00z; g[0] = 1; g[1] = c0x[0]; g[2] = 1; @@ -17540,15 +17541,15 @@ static inline void _g0_2d4d_0100(double *g, Rys2eT *bc, CINTEnvVars *envs) g[5] = c0z[0] * g[4]; } -static inline void _g0_2d4d_0101(double *g, Rys2eT *bc, CINTEnvVars *envs) +static inline void _g0_2d4d_0101(dtype *g, Rys2eT *bc, CINTEnvVars *envs) { - double *c0x = bc->c00x; - double *c0y = bc->c00y; - double *c0z = bc->c00z; - double *cpx = bc->c0px; - double *cpy = bc->c0py; - double *cpz = bc->c0pz; - double *b00 = bc->b00; + dtype *c0x = bc->c00x; + dtype *c0y = bc->c00y; + dtype *c0z = bc->c00z; + dtype *cpx = bc->c0px; + dtype *cpy = bc->c0py; + dtype *cpz = bc->c0pz; + dtype *b00 = bc->b00; g[0] = 1; g[1] = 1; g[2] = cpx[0]; @@ -17575,16 +17576,16 @@ static inline void _g0_2d4d_0101(double *g, Rys2eT *bc, CINTEnvVars *envs) g[23] = cpz[1] * g[21] + b00[1] * g[17]; } -static inline void _g0_2d4d_0102(double *g, Rys2eT *bc, CINTEnvVars *envs) +static inline void _g0_2d4d_0102(dtype *g, Rys2eT *bc, CINTEnvVars *envs) { - double *c0x = bc->c00x; - double *c0y = bc->c00y; - double *c0z = bc->c00z; - double *cpx = bc->c0px; - double *cpy = bc->c0py; - double *cpz = bc->c0pz; - double *b00 = bc->b00; - double *b01 = bc->b01; + dtype *c0x = bc->c00x; + dtype *c0y = bc->c00y; + dtype *c0z = bc->c00z; + dtype *cpx = bc->c0px; + dtype *cpy = bc->c0py; + dtype *cpz = bc->c0pz; + dtype *b00 = bc->b00; + dtype *b01 = bc->b01; g[0] = 1; g[1] = 1; g[2] = cpx[0]; @@ -17623,15 +17624,15 @@ static inline void _g0_2d4d_0102(double *g, Rys2eT *bc, CINTEnvVars *envs) g[35] = cpz[1] * g[33] + b01[1] * g[31] + b00[1] * g[27]; } -static inline void _g0_2d4d_0110(double *g, Rys2eT *bc, CINTEnvVars *envs) +static inline void _g0_2d4d_0110(dtype *g, Rys2eT *bc, CINTEnvVars *envs) { - double *c0x = bc->c00x; - double *c0y = bc->c00y; - double *c0z = bc->c00z; - double *cpx = bc->c0px; - double *cpy = bc->c0py; - double *cpz = bc->c0pz; - double *b00 = bc->b00; + dtype *c0x = bc->c00x; + dtype *c0y = bc->c00y; + dtype *c0z = bc->c00z; + dtype *cpx = bc->c0px; + dtype *cpy = bc->c0py; + dtype *cpz = bc->c0pz; + dtype *b00 = bc->b00; g[0] = 1; g[1] = 1; g[2] = cpx[0]; @@ -17658,19 +17659,19 @@ static inline void _g0_2d4d_0110(double *g, Rys2eT *bc, CINTEnvVars *envs) g[23] = cpz[1] * g[21] + b00[1] * g[17]; } -static inline void _g0_2d4d_0111(double *g, Rys2eT *bc, CINTEnvVars *envs) +static inline void _g0_2d4d_0111(dtype *g, Rys2eT *bc, CINTEnvVars *envs) { - double *c0x = bc->c00x; - double *c0y = bc->c00y; - double *c0z = bc->c00z; - double *cpx = bc->c0px; - double *cpy = bc->c0py; - double *cpz = bc->c0pz; - double *b00 = bc->b00; - double *b01 = bc->b01; - double xkxl = envs->rkrl[0]; - double ykyl = envs->rkrl[1]; - double zkzl = envs->rkrl[2]; + dtype *c0x = bc->c00x; + dtype *c0y = bc->c00y; + dtype *c0z = bc->c00z; + dtype *cpx = bc->c0px; + dtype *cpy = bc->c0py; + dtype *cpz = bc->c0pz; + dtype *b00 = bc->b00; + dtype *b01 = bc->b01; + dtype xkxl = envs->rkrl[0]; + dtype ykyl = envs->rkrl[1]; + dtype zkzl = envs->rkrl[2]; g[0] = 1; g[1] = 1; g[12] = c0x[0]; @@ -17721,16 +17722,16 @@ static inline void _g0_2d4d_0111(double *g, Rys2eT *bc, CINTEnvVars *envs) g[63] = g[61] * (zkzl + cpz[1]) + b00[1] * g[49]; } -static inline void _g0_2d4d_0120(double *g, Rys2eT *bc, CINTEnvVars *envs) +static inline void _g0_2d4d_0120(dtype *g, Rys2eT *bc, CINTEnvVars *envs) { - double *c0x = bc->c00x; - double *c0y = bc->c00y; - double *c0z = bc->c00z; - double *cpx = bc->c0px; - double *cpy = bc->c0py; - double *cpz = bc->c0pz; - double *b00 = bc->b00; - double *b01 = bc->b01; + dtype *c0x = bc->c00x; + dtype *c0y = bc->c00y; + dtype *c0z = bc->c00z; + dtype *cpx = bc->c0px; + dtype *cpy = bc->c0py; + dtype *cpz = bc->c0pz; + dtype *b00 = bc->b00; + dtype *b01 = bc->b01; g[0] = 1; g[1] = 1; g[2] = cpx[0]; @@ -17769,12 +17770,12 @@ static inline void _g0_2d4d_0120(double *g, Rys2eT *bc, CINTEnvVars *envs) g[35] = cpz[1] * g[33] + b01[1] * g[31] + b00[1] * g[27]; } -static inline void _g0_2d4d_0200(double *g, Rys2eT *bc, CINTEnvVars *envs) +static inline void _g0_2d4d_0200(dtype *g, Rys2eT *bc, CINTEnvVars *envs) { - double *c0x = bc->c00x; - double *c0y = bc->c00y; - double *c0z = bc->c00z; - double *b10 = bc->b10; + dtype *c0x = bc->c00x; + dtype *c0y = bc->c00y; + dtype *c0z = bc->c00z; + dtype *b10 = bc->b10; g[0] = 1; g[1] = 1; g[2] = c0x[0]; @@ -17795,16 +17796,16 @@ static inline void _g0_2d4d_0200(double *g, Rys2eT *bc, CINTEnvVars *envs) g[17] = c0z[1] * g[15] + b10[1] * g[13]; } -static inline void _g0_2d4d_0201(double *g, Rys2eT *bc, CINTEnvVars *envs) +static inline void _g0_2d4d_0201(dtype *g, Rys2eT *bc, CINTEnvVars *envs) { - double *c0x = bc->c00x; - double *c0y = bc->c00y; - double *c0z = bc->c00z; - double *cpx = bc->c0px; - double *cpy = bc->c0py; - double *cpz = bc->c0pz; - double *b00 = bc->b00; - double *b10 = bc->b10; + dtype *c0x = bc->c00x; + dtype *c0y = bc->c00y; + dtype *c0z = bc->c00z; + dtype *cpx = bc->c0px; + dtype *cpy = bc->c0py; + dtype *cpz = bc->c0pz; + dtype *b00 = bc->b00; + dtype *b10 = bc->b10; g[0] = 1; g[1] = 1; g[4] = c0x[0]; @@ -17843,16 +17844,16 @@ static inline void _g0_2d4d_0201(double *g, Rys2eT *bc, CINTEnvVars *envs) g[35] = c0z[1] * g[31] + b10[1] * g[27] + b00[1] * g[29]; } -static inline void _g0_2d4d_0210(double *g, Rys2eT *bc, CINTEnvVars *envs) +static inline void _g0_2d4d_0210(dtype *g, Rys2eT *bc, CINTEnvVars *envs) { - double *c0x = bc->c00x; - double *c0y = bc->c00y; - double *c0z = bc->c00z; - double *cpx = bc->c0px; - double *cpy = bc->c0py; - double *cpz = bc->c0pz; - double *b00 = bc->b00; - double *b10 = bc->b10; + dtype *c0x = bc->c00x; + dtype *c0y = bc->c00y; + dtype *c0z = bc->c00z; + dtype *cpx = bc->c0px; + dtype *cpy = bc->c0py; + dtype *cpz = bc->c0pz; + dtype *b00 = bc->b00; + dtype *b10 = bc->b10; g[0] = 1; g[1] = 1; g[2] = cpx[0]; @@ -17891,12 +17892,12 @@ static inline void _g0_2d4d_0210(double *g, Rys2eT *bc, CINTEnvVars *envs) g[35] = c0z[1] * g[31] + b10[1] * g[27] + b00[1] * g[29]; } -static inline void _g0_2d4d_0300(double *g, Rys2eT *bc, CINTEnvVars *envs) +static inline void _g0_2d4d_0300(dtype *g, Rys2eT *bc, CINTEnvVars *envs) { - double *c0x = bc->c00x; - double *c0y = bc->c00y; - double *c0z = bc->c00z; - double *b10 = bc->b10; + dtype *c0x = bc->c00x; + dtype *c0y = bc->c00y; + dtype *c0z = bc->c00z; + dtype *b10 = bc->b10; g[0] = 1; g[1] = 1; g[2] = c0x[0]; @@ -17923,11 +17924,11 @@ static inline void _g0_2d4d_0300(double *g, Rys2eT *bc, CINTEnvVars *envs) g[23] = c0z[1] * g[21] + 2 * b10[1] * g[19]; } -static inline void _g0_2d4d_1000(double *g, Rys2eT *bc, CINTEnvVars *envs) +static inline void _g0_2d4d_1000(dtype *g, Rys2eT *bc, CINTEnvVars *envs) { - double *c0x = bc->c00x; - double *c0y = bc->c00y; - double *c0z = bc->c00z; + dtype *c0x = bc->c00x; + dtype *c0y = bc->c00y; + dtype *c0z = bc->c00z; g[0] = 1; g[1] = c0x[0]; g[2] = 1; @@ -17936,15 +17937,15 @@ static inline void _g0_2d4d_1000(double *g, Rys2eT *bc, CINTEnvVars *envs) g[5] = c0z[0] * g[4]; } -static inline void _g0_2d4d_1001(double *g, Rys2eT *bc, CINTEnvVars *envs) +static inline void _g0_2d4d_1001(dtype *g, Rys2eT *bc, CINTEnvVars *envs) { - double *c0x = bc->c00x; - double *c0y = bc->c00y; - double *c0z = bc->c00z; - double *cpx = bc->c0px; - double *cpy = bc->c0py; - double *cpz = bc->c0pz; - double *b00 = bc->b00; + dtype *c0x = bc->c00x; + dtype *c0y = bc->c00y; + dtype *c0z = bc->c00z; + dtype *cpx = bc->c0px; + dtype *cpy = bc->c0py; + dtype *cpz = bc->c0pz; + dtype *b00 = bc->b00; g[0] = 1; g[1] = 1; g[2] = c0x[0]; @@ -17971,16 +17972,16 @@ static inline void _g0_2d4d_1001(double *g, Rys2eT *bc, CINTEnvVars *envs) g[23] = cpz[1] * g[19] + b00[1] * g[17]; } -static inline void _g0_2d4d_1002(double *g, Rys2eT *bc, CINTEnvVars *envs) +static inline void _g0_2d4d_1002(dtype *g, Rys2eT *bc, CINTEnvVars *envs) { - double *c0x = bc->c00x; - double *c0y = bc->c00y; - double *c0z = bc->c00z; - double *cpx = bc->c0px; - double *cpy = bc->c0py; - double *cpz = bc->c0pz; - double *b00 = bc->b00; - double *b01 = bc->b01; + dtype *c0x = bc->c00x; + dtype *c0y = bc->c00y; + dtype *c0z = bc->c00z; + dtype *cpx = bc->c0px; + dtype *cpy = bc->c0py; + dtype *cpz = bc->c0pz; + dtype *b00 = bc->b00; + dtype *b01 = bc->b01; g[0] = 1; g[1] = 1; g[2] = c0x[0]; @@ -18019,15 +18020,15 @@ static inline void _g0_2d4d_1002(double *g, Rys2eT *bc, CINTEnvVars *envs) g[35] = cpz[1] * g[31] + b01[1] * g[27] + b00[1] * g[29]; } -static inline void _g0_2d4d_1010(double *g, Rys2eT *bc, CINTEnvVars *envs) +static inline void _g0_2d4d_1010(dtype *g, Rys2eT *bc, CINTEnvVars *envs) { - double *c0x = bc->c00x; - double *c0y = bc->c00y; - double *c0z = bc->c00z; - double *cpx = bc->c0px; - double *cpy = bc->c0py; - double *cpz = bc->c0pz; - double *b00 = bc->b00; + dtype *c0x = bc->c00x; + dtype *c0y = bc->c00y; + dtype *c0z = bc->c00z; + dtype *cpx = bc->c0px; + dtype *cpy = bc->c0py; + dtype *cpz = bc->c0pz; + dtype *b00 = bc->b00; g[0] = 1; g[1] = 1; g[2] = c0x[0]; @@ -18054,19 +18055,19 @@ static inline void _g0_2d4d_1010(double *g, Rys2eT *bc, CINTEnvVars *envs) g[23] = cpz[1] * g[19] + b00[1] * g[17]; } -static inline void _g0_2d4d_1011(double *g, Rys2eT *bc, CINTEnvVars *envs) +static inline void _g0_2d4d_1011(dtype *g, Rys2eT *bc, CINTEnvVars *envs) { - double *c0x = bc->c00x; - double *c0y = bc->c00y; - double *c0z = bc->c00z; - double *cpx = bc->c0px; - double *cpy = bc->c0py; - double *cpz = bc->c0pz; - double *b00 = bc->b00; - double *b01 = bc->b01; - double xkxl = envs->rkrl[0]; - double ykyl = envs->rkrl[1]; - double zkzl = envs->rkrl[2]; + dtype *c0x = bc->c00x; + dtype *c0y = bc->c00y; + dtype *c0z = bc->c00z; + dtype *cpx = bc->c0px; + dtype *cpy = bc->c0py; + dtype *cpz = bc->c0pz; + dtype *b00 = bc->b00; + dtype *b01 = bc->b01; + dtype xkxl = envs->rkrl[0]; + dtype ykyl = envs->rkrl[1]; + dtype zkzl = envs->rkrl[2]; g[0] = 1; g[1] = 1; g[2] = c0x[0]; @@ -18117,16 +18118,16 @@ static inline void _g0_2d4d_1011(double *g, Rys2eT *bc, CINTEnvVars *envs) g[55] = g[51] * (zkzl + cpz[1]) + b00[1] * g[49]; } -static inline void _g0_2d4d_1020(double *g, Rys2eT *bc, CINTEnvVars *envs) +static inline void _g0_2d4d_1020(dtype *g, Rys2eT *bc, CINTEnvVars *envs) { - double *c0x = bc->c00x; - double *c0y = bc->c00y; - double *c0z = bc->c00z; - double *cpx = bc->c0px; - double *cpy = bc->c0py; - double *cpz = bc->c0pz; - double *b00 = bc->b00; - double *b01 = bc->b01; + dtype *c0x = bc->c00x; + dtype *c0y = bc->c00y; + dtype *c0z = bc->c00z; + dtype *cpx = bc->c0px; + dtype *cpy = bc->c0py; + dtype *cpz = bc->c0pz; + dtype *b00 = bc->b00; + dtype *b01 = bc->b01; g[0] = 1; g[1] = 1; g[2] = c0x[0]; @@ -18165,15 +18166,15 @@ static inline void _g0_2d4d_1020(double *g, Rys2eT *bc, CINTEnvVars *envs) g[35] = cpz[1] * g[31] + b01[1] * g[27] + b00[1] * g[29]; } -static inline void _g0_2d4d_1100(double *g, Rys2eT *bc, CINTEnvVars *envs) +static inline void _g0_2d4d_1100(dtype *g, Rys2eT *bc, CINTEnvVars *envs) { - double *c0x = bc->c00x; - double *c0y = bc->c00y; - double *c0z = bc->c00z; - double *b10 = bc->b10; - double xixj = envs->rirj[0]; - double yiyj = envs->rirj[1]; - double zizj = envs->rirj[2]; + dtype *c0x = bc->c00x; + dtype *c0y = bc->c00y; + dtype *c0z = bc->c00z; + dtype *b10 = bc->b10; + dtype xixj = envs->rirj[0]; + dtype yiyj = envs->rirj[1]; + dtype zizj = envs->rirj[2]; g[0] = 1; g[1] = 1; g[4] = c0x[0]; @@ -18200,19 +18201,19 @@ static inline void _g0_2d4d_1100(double *g, Rys2eT *bc, CINTEnvVars *envs) g[27] = g[25] * (zizj + c0z[1]); } -static inline void _g0_2d4d_1101(double *g, Rys2eT *bc, CINTEnvVars *envs) +static inline void _g0_2d4d_1101(dtype *g, Rys2eT *bc, CINTEnvVars *envs) { - double *c0x = bc->c00x; - double *c0y = bc->c00y; - double *c0z = bc->c00z; - double *cpx = bc->c0px; - double *cpy = bc->c0py; - double *cpz = bc->c0pz; - double *b00 = bc->b00; - double *b10 = bc->b10; - double xixj = envs->rirj[0]; - double yiyj = envs->rirj[1]; - double zizj = envs->rirj[2]; + dtype *c0x = bc->c00x; + dtype *c0y = bc->c00y; + dtype *c0z = bc->c00z; + dtype *cpx = bc->c0px; + dtype *cpy = bc->c0py; + dtype *cpz = bc->c0pz; + dtype *b00 = bc->b00; + dtype *b10 = bc->b10; + dtype xixj = envs->rirj[0]; + dtype yiyj = envs->rirj[1]; + dtype zizj = envs->rirj[2]; g[0] = 1; g[1] = 1; g[8] = c0x[0]; @@ -18263,19 +18264,19 @@ static inline void _g0_2d4d_1101(double *g, Rys2eT *bc, CINTEnvVars *envs) g[55] = zizj * g[53] + cpz[1] * g[57] + b00[1] * g[49]; } -static inline void _g0_2d4d_1110(double *g, Rys2eT *bc, CINTEnvVars *envs) +static inline void _g0_2d4d_1110(dtype *g, Rys2eT *bc, CINTEnvVars *envs) { - double *c0x = bc->c00x; - double *c0y = bc->c00y; - double *c0z = bc->c00z; - double *cpx = bc->c0px; - double *cpy = bc->c0py; - double *cpz = bc->c0pz; - double *b00 = bc->b00; - double *b10 = bc->b10; - double xixj = envs->rirj[0]; - double yiyj = envs->rirj[1]; - double zizj = envs->rirj[2]; + dtype *c0x = bc->c00x; + dtype *c0y = bc->c00y; + dtype *c0z = bc->c00z; + dtype *cpx = bc->c0px; + dtype *cpy = bc->c0py; + dtype *cpz = bc->c0pz; + dtype *b00 = bc->b00; + dtype *b10 = bc->b10; + dtype xixj = envs->rirj[0]; + dtype yiyj = envs->rirj[1]; + dtype zizj = envs->rirj[2]; g[0] = 1; g[1] = 1; g[8] = c0x[0]; @@ -18326,15 +18327,15 @@ static inline void _g0_2d4d_1110(double *g, Rys2eT *bc, CINTEnvVars *envs) g[55] = zizj * g[53] + cpz[1] * g[57] + b00[1] * g[49]; } -static inline void _g0_2d4d_1200(double *g, Rys2eT *bc, CINTEnvVars *envs) +static inline void _g0_2d4d_1200(dtype *g, Rys2eT *bc, CINTEnvVars *envs) { - double *c0x = bc->c00x; - double *c0y = bc->c00y; - double *c0z = bc->c00z; - double *b10 = bc->b10; - double xixj = envs->rirj[0]; - double yiyj = envs->rirj[1]; - double zizj = envs->rirj[2]; + dtype *c0x = bc->c00x; + dtype *c0y = bc->c00y; + dtype *c0z = bc->c00z; + dtype *b10 = bc->b10; + dtype xixj = envs->rirj[0]; + dtype yiyj = envs->rirj[1]; + dtype zizj = envs->rirj[2]; g[0] = 1; g[1] = 1; g[4] = c0x[0]; @@ -18373,12 +18374,12 @@ static inline void _g0_2d4d_1200(double *g, Rys2eT *bc, CINTEnvVars *envs) g[35] = g[33] * (zizj + c0z[1]); } -static inline void _g0_2d4d_2000(double *g, Rys2eT *bc, CINTEnvVars *envs) +static inline void _g0_2d4d_2000(dtype *g, Rys2eT *bc, CINTEnvVars *envs) { - double *c0x = bc->c00x; - double *c0y = bc->c00y; - double *c0z = bc->c00z; - double *b10 = bc->b10; + dtype *c0x = bc->c00x; + dtype *c0y = bc->c00y; + dtype *c0z = bc->c00z; + dtype *b10 = bc->b10; g[0] = 1; g[1] = 1; g[2] = c0x[0]; @@ -18399,16 +18400,16 @@ static inline void _g0_2d4d_2000(double *g, Rys2eT *bc, CINTEnvVars *envs) g[17] = c0z[1] * g[15] + b10[1] * g[13]; } -static inline void _g0_2d4d_2001(double *g, Rys2eT *bc, CINTEnvVars *envs) +static inline void _g0_2d4d_2001(dtype *g, Rys2eT *bc, CINTEnvVars *envs) { - double *c0x = bc->c00x; - double *c0y = bc->c00y; - double *c0z = bc->c00z; - double *cpx = bc->c0px; - double *cpy = bc->c0py; - double *cpz = bc->c0pz; - double *b00 = bc->b00; - double *b10 = bc->b10; + dtype *c0x = bc->c00x; + dtype *c0y = bc->c00y; + dtype *c0z = bc->c00z; + dtype *cpx = bc->c0px; + dtype *cpy = bc->c0py; + dtype *cpz = bc->c0pz; + dtype *b00 = bc->b00; + dtype *b10 = bc->b10; g[0] = 1; g[1] = 1; g[2] = c0x[0]; @@ -18447,16 +18448,16 @@ static inline void _g0_2d4d_2001(double *g, Rys2eT *bc, CINTEnvVars *envs) g[35] = c0z[1] * g[33] + b10[1] * g[31] + b00[1] * g[27]; } -static inline void _g0_2d4d_2010(double *g, Rys2eT *bc, CINTEnvVars *envs) +static inline void _g0_2d4d_2010(dtype *g, Rys2eT *bc, CINTEnvVars *envs) { - double *c0x = bc->c00x; - double *c0y = bc->c00y; - double *c0z = bc->c00z; - double *cpx = bc->c0px; - double *cpy = bc->c0py; - double *cpz = bc->c0pz; - double *b00 = bc->b00; - double *b10 = bc->b10; + dtype *c0x = bc->c00x; + dtype *c0y = bc->c00y; + dtype *c0z = bc->c00z; + dtype *cpx = bc->c0px; + dtype *cpy = bc->c0py; + dtype *cpz = bc->c0pz; + dtype *b00 = bc->b00; + dtype *b10 = bc->b10; g[0] = 1; g[1] = 1; g[2] = c0x[0]; @@ -18495,15 +18496,15 @@ static inline void _g0_2d4d_2010(double *g, Rys2eT *bc, CINTEnvVars *envs) g[35] = c0z[1] * g[33] + b10[1] * g[31] + b00[1] * g[27]; } -static inline void _g0_2d4d_2100(double *g, Rys2eT *bc, CINTEnvVars *envs) +static inline void _g0_2d4d_2100(dtype *g, Rys2eT *bc, CINTEnvVars *envs) { - double *c0x = bc->c00x; - double *c0y = bc->c00y; - double *c0z = bc->c00z; - double *b10 = bc->b10; - double xixj = envs->rirj[0]; - double yiyj = envs->rirj[1]; - double zizj = envs->rirj[2]; + dtype *c0x = bc->c00x; + dtype *c0y = bc->c00y; + dtype *c0z = bc->c00z; + dtype *b10 = bc->b10; + dtype xixj = envs->rirj[0]; + dtype yiyj = envs->rirj[1]; + dtype zizj = envs->rirj[2]; g[0] = 1; g[1] = 1; g[2] = c0x[0]; @@ -18542,12 +18543,12 @@ static inline void _g0_2d4d_2100(double *g, Rys2eT *bc, CINTEnvVars *envs) g[41] = g[33] * (zizj + c0z[1]); } -static inline void _g0_2d4d_3000(double *g, Rys2eT *bc, CINTEnvVars *envs) +static inline void _g0_2d4d_3000(dtype *g, Rys2eT *bc, CINTEnvVars *envs) { - double *c0x = bc->c00x; - double *c0y = bc->c00y; - double *c0z = bc->c00z; - double *b10 = bc->b10; + dtype *c0x = bc->c00x; + dtype *c0y = bc->c00y; + dtype *c0z = bc->c00z; + dtype *b10 = bc->b10; g[0] = 1; g[1] = 1; g[2] = c0x[0]; @@ -18574,7 +18575,7 @@ static inline void _g0_2d4d_3000(double *g, Rys2eT *bc, CINTEnvVars *envs) g[23] = c0z[1] * g[21] + 2 * b10[1] * g[19]; } -void CINTg0_2e_2d4d_unrolled(double *g, Rys2eT *bc, CINTEnvVars *envs) +void CINTg0_2e_2d4d_unrolled(dtype *g, Rys2eT *bc, CINTEnvVars *envs) { int type_ijkl = ((envs->li_ceil << 6) | (envs->lj_ceil << 4) | (envs->lk_ceil << 2) | (envs->ll_ceil)); @@ -18620,7 +18621,7 @@ void CINTg0_2e_2d4d_unrolled(double *g, Rys2eT *bc, CINTEnvVars *envs) // (int)envs->ll_ceil, (int)envs->lj_ceil); } -static inline void _srg0_2d4d_0000(double *g, Rys2eT *bc, CINTEnvVars *envs) +static inline void _srg0_2d4d_0000(dtype *g, Rys2eT *bc, CINTEnvVars *envs) { g[0] = 1; g[1] = 1; @@ -18630,11 +18631,11 @@ static inline void _srg0_2d4d_0000(double *g, Rys2eT *bc, CINTEnvVars *envs) } -static inline void _srg0_2d4d_0001(double *g, Rys2eT *bc, CINTEnvVars *envs) +static inline void _srg0_2d4d_0001(dtype *g, Rys2eT *bc, CINTEnvVars *envs) { - double *cpx = bc->c0px; - double *cpy = bc->c0py; - double *cpz = bc->c0pz; + dtype *cpx = bc->c0px; + dtype *cpy = bc->c0py; + dtype *cpz = bc->c0pz; g[0] = 1; g[1] = 1; g[2] = cpx[0]; @@ -18649,12 +18650,12 @@ static inline void _srg0_2d4d_0001(double *g, Rys2eT *bc, CINTEnvVars *envs) g[11] = cpz[1] * g[9]; } -static inline void _srg0_2d4d_0002(double *g, Rys2eT *bc, CINTEnvVars *envs) +static inline void _srg0_2d4d_0002(dtype *g, Rys2eT *bc, CINTEnvVars *envs) { - double *cpx = bc->c0px; - double *cpy = bc->c0py; - double *cpz = bc->c0pz; - double *b01 = bc->b01; + dtype *cpx = bc->c0px; + dtype *cpy = bc->c0py; + dtype *cpz = bc->c0pz; + dtype *b01 = bc->b01; g[0] = 1; g[1] = 1; g[2] = 1; @@ -18693,12 +18694,12 @@ static inline void _srg0_2d4d_0002(double *g, Rys2eT *bc, CINTEnvVars *envs) g[35] = cpz[3] * g[31] + b01[3] * g[27]; } -static inline void _srg0_2d4d_0003(double *g, Rys2eT *bc, CINTEnvVars *envs) +static inline void _srg0_2d4d_0003(dtype *g, Rys2eT *bc, CINTEnvVars *envs) { - double *cpx = bc->c0px; - double *cpy = bc->c0py; - double *cpz = bc->c0pz; - double *b01 = bc->b01; + dtype *cpx = bc->c0px; + dtype *cpy = bc->c0py; + dtype *cpz = bc->c0pz; + dtype *b01 = bc->b01; g[0] = 1; g[1] = 1; g[2] = 1; @@ -18749,11 +18750,11 @@ static inline void _srg0_2d4d_0003(double *g, Rys2eT *bc, CINTEnvVars *envs) g[47] = cpz[3] * g[43] + 2 * b01[3] * g[39]; } -static inline void _srg0_2d4d_0010(double *g, Rys2eT *bc, CINTEnvVars *envs) +static inline void _srg0_2d4d_0010(dtype *g, Rys2eT *bc, CINTEnvVars *envs) { - double *cpx = bc->c0px; - double *cpy = bc->c0py; - double *cpz = bc->c0pz; + dtype *cpx = bc->c0px; + dtype *cpy = bc->c0py; + dtype *cpz = bc->c0pz; g[0] = 1; g[1] = 1; g[2] = cpx[0]; @@ -18768,15 +18769,15 @@ static inline void _srg0_2d4d_0010(double *g, Rys2eT *bc, CINTEnvVars *envs) g[11] = cpz[1] * g[9]; } -static inline void _srg0_2d4d_0011(double *g, Rys2eT *bc, CINTEnvVars *envs) +static inline void _srg0_2d4d_0011(dtype *g, Rys2eT *bc, CINTEnvVars *envs) { - double *cpx = bc->c0px; - double *cpy = bc->c0py; - double *cpz = bc->c0pz; - double *b01 = bc->b01; - double xkxl = envs->rkrl[0]; - double ykyl = envs->rkrl[1]; - double zkzl = envs->rkrl[2]; + dtype *cpx = bc->c0px; + dtype *cpy = bc->c0py; + dtype *cpz = bc->c0pz; + dtype *b01 = bc->b01; + dtype xkxl = envs->rkrl[0]; + dtype ykyl = envs->rkrl[1]; + dtype zkzl = envs->rkrl[2]; g[0] = 1; g[1] = 1; g[2] = 1; @@ -18827,15 +18828,15 @@ static inline void _srg0_2d4d_0011(double *g, Rys2eT *bc, CINTEnvVars *envs) g[55] = g[51] * (zkzl + cpz[3]); } -static inline void _srg0_2d4d_0012(double *g, Rys2eT *bc, CINTEnvVars *envs) +static inline void _srg0_2d4d_0012(dtype *g, Rys2eT *bc, CINTEnvVars *envs) { - double *cpx = bc->c0px; - double *cpy = bc->c0py; - double *cpz = bc->c0pz; - double *b01 = bc->b01; - double xkxl = envs->rkrl[0]; - double ykyl = envs->rkrl[1]; - double zkzl = envs->rkrl[2]; + dtype *cpx = bc->c0px; + dtype *cpy = bc->c0py; + dtype *cpz = bc->c0pz; + dtype *b01 = bc->b01; + dtype xkxl = envs->rkrl[0]; + dtype ykyl = envs->rkrl[1]; + dtype zkzl = envs->rkrl[2]; g[0] = 1; g[1] = 1; g[2] = 1; @@ -18910,12 +18911,12 @@ static inline void _srg0_2d4d_0012(double *g, Rys2eT *bc, CINTEnvVars *envs) g[71] = g[67] * (zkzl + cpz[3]); } -static inline void _srg0_2d4d_0020(double *g, Rys2eT *bc, CINTEnvVars *envs) +static inline void _srg0_2d4d_0020(dtype *g, Rys2eT *bc, CINTEnvVars *envs) { - double *cpx = bc->c0px; - double *cpy = bc->c0py; - double *cpz = bc->c0pz; - double *b01 = bc->b01; + dtype *cpx = bc->c0px; + dtype *cpy = bc->c0py; + dtype *cpz = bc->c0pz; + dtype *b01 = bc->b01; g[0] = 1; g[1] = 1; g[2] = 1; @@ -18954,15 +18955,15 @@ static inline void _srg0_2d4d_0020(double *g, Rys2eT *bc, CINTEnvVars *envs) g[35] = cpz[3] * g[31] + b01[3] * g[27]; } -static inline void _srg0_2d4d_0021(double *g, Rys2eT *bc, CINTEnvVars *envs) +static inline void _srg0_2d4d_0021(dtype *g, Rys2eT *bc, CINTEnvVars *envs) { - double *cpx = bc->c0px; - double *cpy = bc->c0py; - double *cpz = bc->c0pz; - double *b01 = bc->b01; - double xkxl = envs->rkrl[0]; - double ykyl = envs->rkrl[1]; - double zkzl = envs->rkrl[2]; + dtype *cpx = bc->c0px; + dtype *cpy = bc->c0py; + dtype *cpz = bc->c0pz; + dtype *b01 = bc->b01; + dtype xkxl = envs->rkrl[0]; + dtype ykyl = envs->rkrl[1]; + dtype zkzl = envs->rkrl[2]; g[0] = 1; g[1] = 1; g[2] = 1; @@ -19037,12 +19038,12 @@ static inline void _srg0_2d4d_0021(double *g, Rys2eT *bc, CINTEnvVars *envs) g[91] = g[75] * (zkzl + cpz[3]) + 2 * b01[3] * g[71]; } -static inline void _srg0_2d4d_0030(double *g, Rys2eT *bc, CINTEnvVars *envs) +static inline void _srg0_2d4d_0030(dtype *g, Rys2eT *bc, CINTEnvVars *envs) { - double *cpx = bc->c0px; - double *cpy = bc->c0py; - double *cpz = bc->c0pz; - double *b01 = bc->b01; + dtype *cpx = bc->c0px; + dtype *cpy = bc->c0py; + dtype *cpz = bc->c0pz; + dtype *b01 = bc->b01; g[0] = 1; g[1] = 1; g[2] = 1; @@ -19093,11 +19094,11 @@ static inline void _srg0_2d4d_0030(double *g, Rys2eT *bc, CINTEnvVars *envs) g[47] = cpz[3] * g[43] + 2 * b01[3] * g[39]; } -static inline void _srg0_2d4d_0100(double *g, Rys2eT *bc, CINTEnvVars *envs) +static inline void _srg0_2d4d_0100(dtype *g, Rys2eT *bc, CINTEnvVars *envs) { - double *c0x = bc->c00x; - double *c0y = bc->c00y; - double *c0z = bc->c00z; + dtype *c0x = bc->c00x; + dtype *c0y = bc->c00y; + dtype *c0z = bc->c00z; g[0] = 1; g[1] = 1; g[2] = c0x[0]; @@ -19112,15 +19113,15 @@ static inline void _srg0_2d4d_0100(double *g, Rys2eT *bc, CINTEnvVars *envs) g[11] = c0z[1] * g[9]; } -static inline void _srg0_2d4d_0101(double *g, Rys2eT *bc, CINTEnvVars *envs) +static inline void _srg0_2d4d_0101(dtype *g, Rys2eT *bc, CINTEnvVars *envs) { - double *c0x = bc->c00x; - double *c0y = bc->c00y; - double *c0z = bc->c00z; - double *cpx = bc->c0px; - double *cpy = bc->c0py; - double *cpz = bc->c0pz; - double *b00 = bc->b00; + dtype *c0x = bc->c00x; + dtype *c0y = bc->c00y; + dtype *c0z = bc->c00z; + dtype *cpx = bc->c0px; + dtype *cpy = bc->c0py; + dtype *cpz = bc->c0pz; + dtype *b00 = bc->b00; g[0] = 1; g[1] = 1; g[2] = 1; @@ -19171,16 +19172,16 @@ static inline void _srg0_2d4d_0101(double *g, Rys2eT *bc, CINTEnvVars *envs) g[47] = cpz[3] * g[43] + b00[3] * g[35]; } -static inline void _srg0_2d4d_0102(double *g, Rys2eT *bc, CINTEnvVars *envs) +static inline void _srg0_2d4d_0102(dtype *g, Rys2eT *bc, CINTEnvVars *envs) { - double *c0x = bc->c00x; - double *c0y = bc->c00y; - double *c0z = bc->c00z; - double *cpx = bc->c0px; - double *cpy = bc->c0py; - double *cpz = bc->c0pz; - double *b00 = bc->b00; - double *b01 = bc->b01; + dtype *c0x = bc->c00x; + dtype *c0y = bc->c00y; + dtype *c0z = bc->c00z; + dtype *cpx = bc->c0px; + dtype *cpy = bc->c0py; + dtype *cpz = bc->c0pz; + dtype *b00 = bc->b00; + dtype *b01 = bc->b01; g[0] = 1; g[1] = 1; g[2] = 1; @@ -19255,15 +19256,15 @@ static inline void _srg0_2d4d_0102(double *g, Rys2eT *bc, CINTEnvVars *envs) g[71] = cpz[3] * g[67] + b01[3] * g[63] + b00[3] * g[55]; } -static inline void _srg0_2d4d_0110(double *g, Rys2eT *bc, CINTEnvVars *envs) +static inline void _srg0_2d4d_0110(dtype *g, Rys2eT *bc, CINTEnvVars *envs) { - double *c0x = bc->c00x; - double *c0y = bc->c00y; - double *c0z = bc->c00z; - double *cpx = bc->c0px; - double *cpy = bc->c0py; - double *cpz = bc->c0pz; - double *b00 = bc->b00; + dtype *c0x = bc->c00x; + dtype *c0y = bc->c00y; + dtype *c0z = bc->c00z; + dtype *cpx = bc->c0px; + dtype *cpy = bc->c0py; + dtype *cpz = bc->c0pz; + dtype *b00 = bc->b00; g[0] = 1; g[1] = 1; g[2] = 1; @@ -19314,19 +19315,19 @@ static inline void _srg0_2d4d_0110(double *g, Rys2eT *bc, CINTEnvVars *envs) g[47] = cpz[3] * g[43] + b00[3] * g[35]; } -static inline void _srg0_2d4d_0111(double *g, Rys2eT *bc, CINTEnvVars *envs) +static inline void _srg0_2d4d_0111(dtype *g, Rys2eT *bc, CINTEnvVars *envs) { - double *c0x = bc->c00x; - double *c0y = bc->c00y; - double *c0z = bc->c00z; - double *cpx = bc->c0px; - double *cpy = bc->c0py; - double *cpz = bc->c0pz; - double *b00 = bc->b00; - double *b01 = bc->b01; - double xkxl = envs->rkrl[0]; - double ykyl = envs->rkrl[1]; - double zkzl = envs->rkrl[2]; + dtype *c0x = bc->c00x; + dtype *c0y = bc->c00y; + dtype *c0z = bc->c00z; + dtype *cpx = bc->c0px; + dtype *cpy = bc->c0py; + dtype *cpz = bc->c0pz; + dtype *b00 = bc->b00; + dtype *b01 = bc->b01; + dtype xkxl = envs->rkrl[0]; + dtype ykyl = envs->rkrl[1]; + dtype zkzl = envs->rkrl[2]; g[0] = 1; g[1] = 1; g[2] = 1; @@ -19425,16 +19426,16 @@ static inline void _srg0_2d4d_0111(double *g, Rys2eT *bc, CINTEnvVars *envs) g[127] = g[123] * (zkzl + cpz[3]) + b00[3] * g[99]; } -static inline void _srg0_2d4d_0120(double *g, Rys2eT *bc, CINTEnvVars *envs) +static inline void _srg0_2d4d_0120(dtype *g, Rys2eT *bc, CINTEnvVars *envs) { - double *c0x = bc->c00x; - double *c0y = bc->c00y; - double *c0z = bc->c00z; - double *cpx = bc->c0px; - double *cpy = bc->c0py; - double *cpz = bc->c0pz; - double *b00 = bc->b00; - double *b01 = bc->b01; + dtype *c0x = bc->c00x; + dtype *c0y = bc->c00y; + dtype *c0z = bc->c00z; + dtype *cpx = bc->c0px; + dtype *cpy = bc->c0py; + dtype *cpz = bc->c0pz; + dtype *b00 = bc->b00; + dtype *b01 = bc->b01; g[0] = 1; g[1] = 1; g[2] = 1; @@ -19509,12 +19510,12 @@ static inline void _srg0_2d4d_0120(double *g, Rys2eT *bc, CINTEnvVars *envs) g[71] = cpz[3] * g[67] + b01[3] * g[63] + b00[3] * g[55]; } -static inline void _srg0_2d4d_0200(double *g, Rys2eT *bc, CINTEnvVars *envs) +static inline void _srg0_2d4d_0200(dtype *g, Rys2eT *bc, CINTEnvVars *envs) { - double *c0x = bc->c00x; - double *c0y = bc->c00y; - double *c0z = bc->c00z; - double *b10 = bc->b10; + dtype *c0x = bc->c00x; + dtype *c0y = bc->c00y; + dtype *c0z = bc->c00z; + dtype *b10 = bc->b10; g[0] = 1; g[1] = 1; g[2] = 1; @@ -19553,16 +19554,16 @@ static inline void _srg0_2d4d_0200(double *g, Rys2eT *bc, CINTEnvVars *envs) g[35] = c0z[3] * g[31] + b10[3] * g[27]; } -static inline void _srg0_2d4d_0201(double *g, Rys2eT *bc, CINTEnvVars *envs) +static inline void _srg0_2d4d_0201(dtype *g, Rys2eT *bc, CINTEnvVars *envs) { - double *c0x = bc->c00x; - double *c0y = bc->c00y; - double *c0z = bc->c00z; - double *cpx = bc->c0px; - double *cpy = bc->c0py; - double *cpz = bc->c0pz; - double *b00 = bc->b00; - double *b10 = bc->b10; + dtype *c0x = bc->c00x; + dtype *c0y = bc->c00y; + dtype *c0z = bc->c00z; + dtype *cpx = bc->c0px; + dtype *cpy = bc->c0py; + dtype *cpz = bc->c0pz; + dtype *b00 = bc->b00; + dtype *b10 = bc->b10; g[0] = 1; g[1] = 1; g[2] = 1; @@ -19637,16 +19638,16 @@ static inline void _srg0_2d4d_0201(double *g, Rys2eT *bc, CINTEnvVars *envs) g[71] = c0z[3] * g[63] + b10[3] * g[55] + b00[3] * g[59]; } -static inline void _srg0_2d4d_0210(double *g, Rys2eT *bc, CINTEnvVars *envs) +static inline void _srg0_2d4d_0210(dtype *g, Rys2eT *bc, CINTEnvVars *envs) { - double *c0x = bc->c00x; - double *c0y = bc->c00y; - double *c0z = bc->c00z; - double *cpx = bc->c0px; - double *cpy = bc->c0py; - double *cpz = bc->c0pz; - double *b00 = bc->b00; - double *b10 = bc->b10; + dtype *c0x = bc->c00x; + dtype *c0y = bc->c00y; + dtype *c0z = bc->c00z; + dtype *cpx = bc->c0px; + dtype *cpy = bc->c0py; + dtype *cpz = bc->c0pz; + dtype *b00 = bc->b00; + dtype *b10 = bc->b10; g[0] = 1; g[1] = 1; g[2] = 1; @@ -19721,12 +19722,12 @@ static inline void _srg0_2d4d_0210(double *g, Rys2eT *bc, CINTEnvVars *envs) g[71] = c0z[3] * g[63] + b10[3] * g[55] + b00[3] * g[59]; } -static inline void _srg0_2d4d_0300(double *g, Rys2eT *bc, CINTEnvVars *envs) +static inline void _srg0_2d4d_0300(dtype *g, Rys2eT *bc, CINTEnvVars *envs) { - double *c0x = bc->c00x; - double *c0y = bc->c00y; - double *c0z = bc->c00z; - double *b10 = bc->b10; + dtype *c0x = bc->c00x; + dtype *c0y = bc->c00y; + dtype *c0z = bc->c00z; + dtype *b10 = bc->b10; g[0] = 1; g[1] = 1; g[2] = 1; @@ -19777,11 +19778,11 @@ static inline void _srg0_2d4d_0300(double *g, Rys2eT *bc, CINTEnvVars *envs) g[47] = c0z[3] * g[43] + 2 * b10[3] * g[39]; } -static inline void _srg0_2d4d_1000(double *g, Rys2eT *bc, CINTEnvVars *envs) +static inline void _srg0_2d4d_1000(dtype *g, Rys2eT *bc, CINTEnvVars *envs) { - double *c0x = bc->c00x; - double *c0y = bc->c00y; - double *c0z = bc->c00z; + dtype *c0x = bc->c00x; + dtype *c0y = bc->c00y; + dtype *c0z = bc->c00z; g[0] = 1; g[1] = 1; g[2] = c0x[0]; @@ -19796,15 +19797,15 @@ static inline void _srg0_2d4d_1000(double *g, Rys2eT *bc, CINTEnvVars *envs) g[11] = c0z[1] * g[9]; } -static inline void _srg0_2d4d_1001(double *g, Rys2eT *bc, CINTEnvVars *envs) +static inline void _srg0_2d4d_1001(dtype *g, Rys2eT *bc, CINTEnvVars *envs) { - double *c0x = bc->c00x; - double *c0y = bc->c00y; - double *c0z = bc->c00z; - double *cpx = bc->c0px; - double *cpy = bc->c0py; - double *cpz = bc->c0pz; - double *b00 = bc->b00; + dtype *c0x = bc->c00x; + dtype *c0y = bc->c00y; + dtype *c0z = bc->c00z; + dtype *cpx = bc->c0px; + dtype *cpy = bc->c0py; + dtype *cpz = bc->c0pz; + dtype *b00 = bc->b00; g[0] = 1; g[1] = 1; g[2] = 1; @@ -19855,16 +19856,16 @@ static inline void _srg0_2d4d_1001(double *g, Rys2eT *bc, CINTEnvVars *envs) g[47] = cpz[3] * g[39] + b00[3] * g[35]; } -static inline void _srg0_2d4d_1002(double *g, Rys2eT *bc, CINTEnvVars *envs) +static inline void _srg0_2d4d_1002(dtype *g, Rys2eT *bc, CINTEnvVars *envs) { - double *c0x = bc->c00x; - double *c0y = bc->c00y; - double *c0z = bc->c00z; - double *cpx = bc->c0px; - double *cpy = bc->c0py; - double *cpz = bc->c0pz; - double *b00 = bc->b00; - double *b01 = bc->b01; + dtype *c0x = bc->c00x; + dtype *c0y = bc->c00y; + dtype *c0z = bc->c00z; + dtype *cpx = bc->c0px; + dtype *cpy = bc->c0py; + dtype *cpz = bc->c0pz; + dtype *b00 = bc->b00; + dtype *b01 = bc->b01; g[0] = 1; g[1] = 1; g[2] = 1; @@ -19939,15 +19940,15 @@ static inline void _srg0_2d4d_1002(double *g, Rys2eT *bc, CINTEnvVars *envs) g[71] = cpz[3] * g[63] + b01[3] * g[55] + b00[3] * g[59]; } -static inline void _srg0_2d4d_1010(double *g, Rys2eT *bc, CINTEnvVars *envs) +static inline void _srg0_2d4d_1010(dtype *g, Rys2eT *bc, CINTEnvVars *envs) { - double *c0x = bc->c00x; - double *c0y = bc->c00y; - double *c0z = bc->c00z; - double *cpx = bc->c0px; - double *cpy = bc->c0py; - double *cpz = bc->c0pz; - double *b00 = bc->b00; + dtype *c0x = bc->c00x; + dtype *c0y = bc->c00y; + dtype *c0z = bc->c00z; + dtype *cpx = bc->c0px; + dtype *cpy = bc->c0py; + dtype *cpz = bc->c0pz; + dtype *b00 = bc->b00; g[0] = 1; g[1] = 1; g[2] = 1; @@ -19998,19 +19999,19 @@ static inline void _srg0_2d4d_1010(double *g, Rys2eT *bc, CINTEnvVars *envs) g[47] = cpz[3] * g[39] + b00[3] * g[35]; } -static inline void _srg0_2d4d_1011(double *g, Rys2eT *bc, CINTEnvVars *envs) +static inline void _srg0_2d4d_1011(dtype *g, Rys2eT *bc, CINTEnvVars *envs) { - double *c0x = bc->c00x; - double *c0y = bc->c00y; - double *c0z = bc->c00z; - double *cpx = bc->c0px; - double *cpy = bc->c0py; - double *cpz = bc->c0pz; - double *b00 = bc->b00; - double *b01 = bc->b01; - double xkxl = envs->rkrl[0]; - double ykyl = envs->rkrl[1]; - double zkzl = envs->rkrl[2]; + dtype *c0x = bc->c00x; + dtype *c0y = bc->c00y; + dtype *c0z = bc->c00z; + dtype *cpx = bc->c0px; + dtype *cpy = bc->c0py; + dtype *cpz = bc->c0pz; + dtype *b00 = bc->b00; + dtype *b01 = bc->b01; + dtype xkxl = envs->rkrl[0]; + dtype ykyl = envs->rkrl[1]; + dtype zkzl = envs->rkrl[2]; g[0] = 1; g[1] = 1; g[2] = 1; @@ -20109,16 +20110,16 @@ static inline void _srg0_2d4d_1011(double *g, Rys2eT *bc, CINTEnvVars *envs) g[111] = g[103] * (zkzl + cpz[3]) + b00[3] * g[99]; } -static inline void _srg0_2d4d_1020(double *g, Rys2eT *bc, CINTEnvVars *envs) +static inline void _srg0_2d4d_1020(dtype *g, Rys2eT *bc, CINTEnvVars *envs) { - double *c0x = bc->c00x; - double *c0y = bc->c00y; - double *c0z = bc->c00z; - double *cpx = bc->c0px; - double *cpy = bc->c0py; - double *cpz = bc->c0pz; - double *b00 = bc->b00; - double *b01 = bc->b01; + dtype *c0x = bc->c00x; + dtype *c0y = bc->c00y; + dtype *c0z = bc->c00z; + dtype *cpx = bc->c0px; + dtype *cpy = bc->c0py; + dtype *cpz = bc->c0pz; + dtype *b00 = bc->b00; + dtype *b01 = bc->b01; g[0] = 1; g[1] = 1; g[2] = 1; @@ -20193,15 +20194,15 @@ static inline void _srg0_2d4d_1020(double *g, Rys2eT *bc, CINTEnvVars *envs) g[71] = cpz[3] * g[63] + b01[3] * g[55] + b00[3] * g[59]; } -static inline void _srg0_2d4d_1100(double *g, Rys2eT *bc, CINTEnvVars *envs) +static inline void _srg0_2d4d_1100(dtype *g, Rys2eT *bc, CINTEnvVars *envs) { - double *c0x = bc->c00x; - double *c0y = bc->c00y; - double *c0z = bc->c00z; - double *b10 = bc->b10; - double xixj = envs->rirj[0]; - double yiyj = envs->rirj[1]; - double zizj = envs->rirj[2]; + dtype *c0x = bc->c00x; + dtype *c0y = bc->c00y; + dtype *c0z = bc->c00z; + dtype *b10 = bc->b10; + dtype xixj = envs->rirj[0]; + dtype yiyj = envs->rirj[1]; + dtype zizj = envs->rirj[2]; g[0] = 1; g[1] = 1; g[2] = 1; @@ -20252,19 +20253,19 @@ static inline void _srg0_2d4d_1100(double *g, Rys2eT *bc, CINTEnvVars *envs) g[55] = g[51] * (zizj + c0z[3]); } -static inline void _srg0_2d4d_1101(double *g, Rys2eT *bc, CINTEnvVars *envs) +static inline void _srg0_2d4d_1101(dtype *g, Rys2eT *bc, CINTEnvVars *envs) { - double *c0x = bc->c00x; - double *c0y = bc->c00y; - double *c0z = bc->c00z; - double *cpx = bc->c0px; - double *cpy = bc->c0py; - double *cpz = bc->c0pz; - double *b00 = bc->b00; - double *b10 = bc->b10; - double xixj = envs->rirj[0]; - double yiyj = envs->rirj[1]; - double zizj = envs->rirj[2]; + dtype *c0x = bc->c00x; + dtype *c0y = bc->c00y; + dtype *c0z = bc->c00z; + dtype *cpx = bc->c0px; + dtype *cpy = bc->c0py; + dtype *cpz = bc->c0pz; + dtype *b00 = bc->b00; + dtype *b10 = bc->b10; + dtype xixj = envs->rirj[0]; + dtype yiyj = envs->rirj[1]; + dtype zizj = envs->rirj[2]; g[0] = 1; g[1] = 1; g[2] = 1; @@ -20363,19 +20364,19 @@ static inline void _srg0_2d4d_1101(double *g, Rys2eT *bc, CINTEnvVars *envs) g[111] = zizj * g[107] + cpz[3] * g[115] + b00[3] * g[99]; } -static inline void _srg0_2d4d_1110(double *g, Rys2eT *bc, CINTEnvVars *envs) +static inline void _srg0_2d4d_1110(dtype *g, Rys2eT *bc, CINTEnvVars *envs) { - double *c0x = bc->c00x; - double *c0y = bc->c00y; - double *c0z = bc->c00z; - double *cpx = bc->c0px; - double *cpy = bc->c0py; - double *cpz = bc->c0pz; - double *b00 = bc->b00; - double *b10 = bc->b10; - double xixj = envs->rirj[0]; - double yiyj = envs->rirj[1]; - double zizj = envs->rirj[2]; + dtype *c0x = bc->c00x; + dtype *c0y = bc->c00y; + dtype *c0z = bc->c00z; + dtype *cpx = bc->c0px; + dtype *cpy = bc->c0py; + dtype *cpz = bc->c0pz; + dtype *b00 = bc->b00; + dtype *b10 = bc->b10; + dtype xixj = envs->rirj[0]; + dtype yiyj = envs->rirj[1]; + dtype zizj = envs->rirj[2]; g[0] = 1; g[1] = 1; g[2] = 1; @@ -20474,15 +20475,15 @@ static inline void _srg0_2d4d_1110(double *g, Rys2eT *bc, CINTEnvVars *envs) g[111] = zizj * g[107] + cpz[3] * g[115] + b00[3] * g[99]; } -static inline void _srg0_2d4d_1200(double *g, Rys2eT *bc, CINTEnvVars *envs) +static inline void _srg0_2d4d_1200(dtype *g, Rys2eT *bc, CINTEnvVars *envs) { - double *c0x = bc->c00x; - double *c0y = bc->c00y; - double *c0z = bc->c00z; - double *b10 = bc->b10; - double xixj = envs->rirj[0]; - double yiyj = envs->rirj[1]; - double zizj = envs->rirj[2]; + dtype *c0x = bc->c00x; + dtype *c0y = bc->c00y; + dtype *c0z = bc->c00z; + dtype *b10 = bc->b10; + dtype xixj = envs->rirj[0]; + dtype yiyj = envs->rirj[1]; + dtype zizj = envs->rirj[2]; g[0] = 1; g[1] = 1; g[2] = 1; @@ -20557,12 +20558,12 @@ static inline void _srg0_2d4d_1200(double *g, Rys2eT *bc, CINTEnvVars *envs) g[71] = g[67] * (zizj + c0z[3]); } -static inline void _srg0_2d4d_2000(double *g, Rys2eT *bc, CINTEnvVars *envs) +static inline void _srg0_2d4d_2000(dtype *g, Rys2eT *bc, CINTEnvVars *envs) { - double *c0x = bc->c00x; - double *c0y = bc->c00y; - double *c0z = bc->c00z; - double *b10 = bc->b10; + dtype *c0x = bc->c00x; + dtype *c0y = bc->c00y; + dtype *c0z = bc->c00z; + dtype *b10 = bc->b10; g[0] = 1; g[1] = 1; g[2] = 1; @@ -20601,16 +20602,16 @@ static inline void _srg0_2d4d_2000(double *g, Rys2eT *bc, CINTEnvVars *envs) g[35] = c0z[3] * g[31] + b10[3] * g[27]; } -static inline void _srg0_2d4d_2001(double *g, Rys2eT *bc, CINTEnvVars *envs) +static inline void _srg0_2d4d_2001(dtype *g, Rys2eT *bc, CINTEnvVars *envs) { - double *c0x = bc->c00x; - double *c0y = bc->c00y; - double *c0z = bc->c00z; - double *cpx = bc->c0px; - double *cpy = bc->c0py; - double *cpz = bc->c0pz; - double *b00 = bc->b00; - double *b10 = bc->b10; + dtype *c0x = bc->c00x; + dtype *c0y = bc->c00y; + dtype *c0z = bc->c00z; + dtype *cpx = bc->c0px; + dtype *cpy = bc->c0py; + dtype *cpz = bc->c0pz; + dtype *b00 = bc->b00; + dtype *b10 = bc->b10; g[0] = 1; g[1] = 1; g[2] = 1; @@ -20685,16 +20686,16 @@ static inline void _srg0_2d4d_2001(double *g, Rys2eT *bc, CINTEnvVars *envs) g[71] = c0z[3] * g[67] + b10[3] * g[63] + b00[3] * g[55]; } -static inline void _srg0_2d4d_2010(double *g, Rys2eT *bc, CINTEnvVars *envs) +static inline void _srg0_2d4d_2010(dtype *g, Rys2eT *bc, CINTEnvVars *envs) { - double *c0x = bc->c00x; - double *c0y = bc->c00y; - double *c0z = bc->c00z; - double *cpx = bc->c0px; - double *cpy = bc->c0py; - double *cpz = bc->c0pz; - double *b00 = bc->b00; - double *b10 = bc->b10; + dtype *c0x = bc->c00x; + dtype *c0y = bc->c00y; + dtype *c0z = bc->c00z; + dtype *cpx = bc->c0px; + dtype *cpy = bc->c0py; + dtype *cpz = bc->c0pz; + dtype *b00 = bc->b00; + dtype *b10 = bc->b10; g[0] = 1; g[1] = 1; g[2] = 1; @@ -20769,15 +20770,15 @@ static inline void _srg0_2d4d_2010(double *g, Rys2eT *bc, CINTEnvVars *envs) g[71] = c0z[3] * g[67] + b10[3] * g[63] + b00[3] * g[55]; } -static inline void _srg0_2d4d_2100(double *g, Rys2eT *bc, CINTEnvVars *envs) +static inline void _srg0_2d4d_2100(dtype *g, Rys2eT *bc, CINTEnvVars *envs) { - double *c0x = bc->c00x; - double *c0y = bc->c00y; - double *c0z = bc->c00z; - double *b10 = bc->b10; - double xixj = envs->rirj[0]; - double yiyj = envs->rirj[1]; - double zizj = envs->rirj[2]; + dtype *c0x = bc->c00x; + dtype *c0y = bc->c00y; + dtype *c0z = bc->c00z; + dtype *b10 = bc->b10; + dtype xixj = envs->rirj[0]; + dtype yiyj = envs->rirj[1]; + dtype zizj = envs->rirj[2]; g[0] = 1; g[1] = 1; g[2] = 1; @@ -20852,12 +20853,12 @@ static inline void _srg0_2d4d_2100(double *g, Rys2eT *bc, CINTEnvVars *envs) g[83] = g[67] * (zizj + c0z[3]); } -static inline void _srg0_2d4d_3000(double *g, Rys2eT *bc, CINTEnvVars *envs) +static inline void _srg0_2d4d_3000(dtype *g, Rys2eT *bc, CINTEnvVars *envs) { - double *c0x = bc->c00x; - double *c0y = bc->c00y; - double *c0z = bc->c00z; - double *b10 = bc->b10; + dtype *c0x = bc->c00x; + dtype *c0y = bc->c00y; + dtype *c0z = bc->c00z; + dtype *b10 = bc->b10; g[0] = 1; g[1] = 1; g[2] = 1; @@ -20908,7 +20909,7 @@ static inline void _srg0_2d4d_3000(double *g, Rys2eT *bc, CINTEnvVars *envs) g[47] = c0z[3] * g[43] + 2 * b10[3] * g[39]; } -void CINTsrg0_2e_2d4d_unrolled(double *g, Rys2eT *bc, CINTEnvVars *envs) +void CINTsrg0_2e_2d4d_unrolled(dtype *g, Rys2eT *bc, CINTEnvVars *envs) { int type_ijkl = ((envs->li_ceil << 6) | (envs->lj_ceil << 4) | (envs->lk_ceil << 2) | (envs->ll_ceil)); @@ -20954,49 +20955,49 @@ void CINTsrg0_2e_2d4d_unrolled(double *g, Rys2eT *bc, CINTEnvVars *envs) // (int)envs->ll_ceil, (int)envs->lj_ceil); } -void CINTg0_2e_lj2d4d(double *g, Rys2eT *bc, CINTEnvVars *envs) +void CINTg0_2e_lj2d4d(dtype *g, Rys2eT *bc, CINTEnvVars *envs) { CINTg0_2e_2d(g, bc, envs); CINTg0_lj2d_4d(g, envs); } -void CINTg0_2e_kj2d4d(double *g, Rys2eT *bc, CINTEnvVars *envs) +void CINTg0_2e_kj2d4d(dtype *g, Rys2eT *bc, CINTEnvVars *envs) { CINTg0_2e_2d(g, bc, envs); CINTg0_kj2d_4d(g, envs); } -void CINTg0_2e_ik2d4d(double *g, Rys2eT *bc, CINTEnvVars *envs) +void CINTg0_2e_ik2d4d(dtype *g, Rys2eT *bc, CINTEnvVars *envs) { CINTg0_2e_2d(g, bc, envs); CINTg0_ik2d_4d(g, envs); } -void CINTg0_2e_il2d4d(double *g, Rys2eT *bc, CINTEnvVars *envs) +void CINTg0_2e_il2d4d(dtype *g, Rys2eT *bc, CINTEnvVars *envs) { CINTg0_2e_2d(g, bc, envs); CINTg0_il2d_4d(g, envs); } -FINT CINTg0_2e(double *g, double *rij, double *rkl, double cutoff, CINTEnvVars *envs) +FINT CINTg0_2e(dtype *g, dtype *rij, dtype *rkl, dtype cutoff, CINTEnvVars *envs) { FINT irys; FINT nroots = envs->nrys_roots; - double aij = envs->ai[0] + envs->aj[0]; - double akl = envs->ak[0] + envs->al[0]; - double a0, a1, fac1, x; - double u[MXRYSROOTS]; - double *w = g + envs->g_size * 2; - double xij_kl = rij[0] - rkl[0]; - double yij_kl = rij[1] - rkl[1]; - double zij_kl = rij[2] - rkl[2]; - double rr = xij_kl * xij_kl + yij_kl * yij_kl + zij_kl * zij_kl; + dtype aij = envs->ai[0] + envs->aj[0]; + dtype akl = envs->ak[0] + envs->al[0]; + dtype a0, a1, fac1, x; + dtype u[MXRYSROOTS]; + dtype *w = g + envs->g_size * 2; + dtype xij_kl = rij[0] - rkl[0]; + dtype yij_kl = rij[1] - rkl[1]; + dtype zij_kl = rij[2] - rkl[2]; + dtype rr = xij_kl * xij_kl + yij_kl * yij_kl + zij_kl * zij_kl; a1 = aij * akl; a0 = a1 / (aij + akl); fac1 = sqrt(a0 / (a1 * a1 * a1)) * envs->fac[0]; x = a0 * rr; - const double omega = envs->env[PTR_RANGE_OMEGA]; - double theta = 0; + const dtype omega = envs->env[PTR_RANGE_OMEGA]; + dtype theta = 0; if (omega == 0.) { CINTrys_roots(nroots, x, u, w); } else if (omega < 0.) { @@ -21011,7 +21012,7 @@ FINT CINTg0_2e(double *g, double *rij, double *rkl, double cutoff, CINTEnvVars * if (rorder == nroots) { CINTsr_rys_roots(nroots, x, sqrt(theta), u, w); } else { - double sqrt_theta = -sqrt(theta); + dtype sqrt_theta = -sqrt(theta); CINTrys_roots(rorder, x, u, w); CINTrys_roots(rorder, theta*x, u+rorder, w+rorder); if (envs->g_size == 2) { @@ -21024,7 +21025,7 @@ FINT CINTg0_2e(double *g, double *rij, double *rkl, double cutoff, CINTEnvVars * return 1; } for (irys = rorder; irys < nroots; irys++) { - double ut = u[irys] * theta; + dtype ut = u[irys] * theta; u[irys] = ut / (u[irys]+1.-ut); w[irys] *= sqrt_theta; } @@ -21037,7 +21038,7 @@ FINT CINTg0_2e(double *g, double *rij, double *rkl, double cutoff, CINTEnvVars * CINTrys_roots(nroots, x, u, w); for (irys = 0; irys < nroots; irys++) { - double ut = u[irys] * theta; + dtype ut = u[irys] * theta; u[irys] = ut / (u[irys]+1.-ut); } } @@ -21048,23 +21049,23 @@ FINT CINTg0_2e(double *g, double *rij, double *rkl, double cutoff, CINTEnvVars * return 1; } - double u2, tmp1, tmp2, tmp3, tmp4, tmp5; - double rijrx = rij[0] - envs->rx_in_rijrx[0]; - double rijry = rij[1] - envs->rx_in_rijrx[1]; - double rijrz = rij[2] - envs->rx_in_rijrx[2]; - double rklrx = rkl[0] - envs->rx_in_rklrx[0]; - double rklry = rkl[1] - envs->rx_in_rklrx[1]; - double rklrz = rkl[2] - envs->rx_in_rklrx[2]; + dtype u2, tmp1, tmp2, tmp3, tmp4, tmp5; + dtype rijrx = rij[0] - envs->rx_in_rijrx[0]; + dtype rijry = rij[1] - envs->rx_in_rijrx[1]; + dtype rijrz = rij[2] - envs->rx_in_rijrx[2]; + dtype rklrx = rkl[0] - envs->rx_in_rklrx[0]; + dtype rklry = rkl[1] - envs->rx_in_rklrx[1]; + dtype rklrz = rkl[2] - envs->rx_in_rklrx[2]; Rys2eT bc; - double *b00 = bc.b00; - double *b10 = bc.b10; - double *b01 = bc.b01; - double *c00x = bc.c00x; - double *c00y = bc.c00y; - double *c00z = bc.c00z; - double *c0px = bc.c0px; - double *c0py = bc.c0py; - double *c0pz = bc.c0pz; + dtype *b00 = bc.b00; + dtype *b10 = bc.b10; + dtype *b01 = bc.b01; + dtype *c00x = bc.c00x; + dtype *c00y = bc.c00y; + dtype *c00z = bc.c00z; + dtype *c0px = bc.c0px; + dtype *c0py = bc.c0py; + dtype *c0pz = bc.c0pz; for (irys = 0; irys < nroots; irys++) { @@ -21092,7 +21093,7 @@ FINT CINTg0_2e(double *g, double *rij, double *rkl, double cutoff, CINTEnvVars * } -void CINTnabla1i_2e(double *f, const double *g, +void CINTnabla1i_2e(dtype *f, const dtype *g, const FINT li, const FINT lj, const FINT lk, const FINT ll, const CINTEnvVars *envs) { @@ -21102,16 +21103,16 @@ void CINTnabla1i_2e(double *f, const double *g, const FINT dl = envs->g_stride_l; const FINT dj = envs->g_stride_j; const FINT nroots = envs->nrys_roots; - const double ai2 = -2 * envs->ai[0]; - DEF_GXYZ(const double, g, gx, gy, gz); - DEF_GXYZ(double, f, fx, fy, fz); - - const double *p1x = gx - di; - const double *p1y = gy - di; - const double *p1z = gz - di; - const double *p2x = gx + di; - const double *p2y = gy + di; - const double *p2z = gz + di; + const dtype ai2 = -2 * envs->ai[0]; + DEF_GXYZ(const dtype, g, gx, gy, gz); + DEF_GXYZ(dtype, f, fx, fy, fz); + + const dtype *p1x = gx - di; + const dtype *p1y = gy - di; + const dtype *p1z = gz - di; + const dtype *p2x = gx + di; + const dtype *p2y = gy + di; + const dtype *p2z = gz + di; for (j = 0; j <= lj; j++) for (l = 0; l <= ll; l++) for (k = 0; k <= lk; k++) { @@ -21136,7 +21137,7 @@ void CINTnabla1i_2e(double *f, const double *g, } -void CINTnabla1j_2e(double *f, const double *g, +void CINTnabla1j_2e(dtype *f, const dtype *g, const FINT li, const FINT lj, const FINT lk, const FINT ll, const CINTEnvVars *envs) { @@ -21146,16 +21147,16 @@ void CINTnabla1j_2e(double *f, const double *g, const FINT dl = envs->g_stride_l; const FINT dj = envs->g_stride_j; const FINT nroots = envs->nrys_roots; - const double aj2 = -2 * envs->aj[0]; - DEF_GXYZ(const double, g, gx, gy, gz); - DEF_GXYZ(double, f, fx, fy, fz); + const dtype aj2 = -2 * envs->aj[0]; + DEF_GXYZ(const dtype, g, gx, gy, gz); + DEF_GXYZ(dtype, f, fx, fy, fz); - const double *p1x = gx - dj; - const double *p1y = gy - dj; - const double *p1z = gz - dj; - const double *p2x = gx + dj; - const double *p2y = gy + dj; - const double *p2z = gz + dj; + const dtype *p1x = gx - dj; + const dtype *p1y = gy - dj; + const dtype *p1z = gz - dj; + const dtype *p2x = gx + dj; + const dtype *p2y = gy + dj; + const dtype *p2z = gz + dj; for (l = 0; l <= ll; l++) { for (k = 0; k <= lk; k++) { @@ -21187,7 +21188,7 @@ void CINTnabla1j_2e(double *f, const double *g, } -void CINTnabla1k_2e(double *f, const double *g, +void CINTnabla1k_2e(dtype *f, const dtype *g, const FINT li, const FINT lj, const FINT lk, const FINT ll, const CINTEnvVars *envs) { @@ -21197,16 +21198,16 @@ void CINTnabla1k_2e(double *f, const double *g, const FINT dl = envs->g_stride_l; const FINT dj = envs->g_stride_j; const FINT nroots = envs->nrys_roots; - const double ak2 = -2 * envs->ak[0]; - DEF_GXYZ(const double, g, gx, gy, gz); - DEF_GXYZ(double, f, fx, fy, fz); - - const double *p1x = gx - dk; - const double *p1y = gy - dk; - const double *p1z = gz - dk; - const double *p2x = gx + dk; - const double *p2y = gy + dk; - const double *p2z = gz + dk; + const dtype ak2 = -2 * envs->ak[0]; + DEF_GXYZ(const dtype, g, gx, gy, gz); + DEF_GXYZ(dtype, f, fx, fy, fz); + + const dtype *p1x = gx - dk; + const dtype *p1y = gy - dk; + const dtype *p1z = gz - dk; + const dtype *p2x = gx + dk; + const dtype *p2y = gy + dk; + const dtype *p2z = gz + dk; for (j = 0; j <= lj; j++) for (l = 0; l <= ll; l++) { ptr = dj * j + dl * l; @@ -21235,7 +21236,7 @@ void CINTnabla1k_2e(double *f, const double *g, } -void CINTnabla1l_2e(double *f, const double *g, +void CINTnabla1l_2e(dtype *f, const dtype *g, const FINT li, const FINT lj, const FINT lk, const FINT ll, const CINTEnvVars *envs) { @@ -21245,16 +21246,16 @@ void CINTnabla1l_2e(double *f, const double *g, const FINT dl = envs->g_stride_l; const FINT dj = envs->g_stride_j; const FINT nroots = envs->nrys_roots; - const double al2 = -2 * envs->al[0]; - DEF_GXYZ(const double, g, gx, gy, gz); - DEF_GXYZ(double, f, fx, fy, fz); - - const double *p1x = gx - dl; - const double *p1y = gy - dl; - const double *p1z = gz - dl; - const double *p2x = gx + dl; - const double *p2y = gy + dl; - const double *p2z = gz + dl; + const dtype al2 = -2 * envs->al[0]; + DEF_GXYZ(const dtype, g, gx, gy, gz); + DEF_GXYZ(dtype, f, fx, fy, fz); + + const dtype *p1x = gx - dl; + const dtype *p1y = gy - dl; + const dtype *p1z = gz - dl; + const dtype *p2x = gx + dl; + const dtype *p2y = gy + dl; + const dtype *p2z = gz + dl; for (j = 0; j <= lj; j++) { for (k = 0; k <= lk; k++) { @@ -21284,7 +21285,7 @@ void CINTnabla1l_2e(double *f, const double *g, } -void CINTx1i_2e(double *f, const double *g, const double *ri, +void CINTx1i_2e(dtype *f, const dtype *g, const dtype *ri, const FINT li, const FINT lj, const FINT lk, const FINT ll, const CINTEnvVars *envs) { @@ -21294,12 +21295,12 @@ void CINTx1i_2e(double *f, const double *g, const double *ri, const FINT dl = envs->g_stride_l; const FINT dj = envs->g_stride_j; const FINT nroots = envs->nrys_roots; - DEF_GXYZ(const double, g, gx, gy, gz); - DEF_GXYZ(double, f, fx, fy, fz); + DEF_GXYZ(const dtype, g, gx, gy, gz); + DEF_GXYZ(dtype, f, fx, fy, fz); - const double *p1x = gx + di; - const double *p1y = gy + di; - const double *p1z = gz + di; + const dtype *p1x = gx + di; + const dtype *p1y = gy + di; + const dtype *p1z = gz + di; for (j = 0; j <= lj; j++) for (l = 0; l <= ll; l++) { for (k = 0; k <= lk; k++) { @@ -21317,7 +21318,7 @@ void CINTx1i_2e(double *f, const double *g, const double *ri, } -void CINTx1j_2e(double *f, const double *g, const double *rj, +void CINTx1j_2e(dtype *f, const dtype *g, const dtype *rj, const FINT li, const FINT lj, const FINT lk, const FINT ll, const CINTEnvVars *envs) { @@ -21327,12 +21328,12 @@ void CINTx1j_2e(double *f, const double *g, const double *rj, const FINT dl = envs->g_stride_l; const FINT dj = envs->g_stride_j; const FINT nroots = envs->nrys_roots; - DEF_GXYZ(const double, g, gx, gy, gz); - DEF_GXYZ(double, f, fx, fy, fz); + DEF_GXYZ(const dtype, g, gx, gy, gz); + DEF_GXYZ(dtype, f, fx, fy, fz); - const double *p1x = gx + dj; - const double *p1y = gy + dj; - const double *p1z = gz + dj; + const dtype *p1x = gx + dj; + const dtype *p1y = gy + dj; + const dtype *p1z = gz + dj; for (j = 0; j <= lj; j++) for (l = 0; l <= ll; l++) { for (k = 0; k <= lk; k++) { @@ -21350,7 +21351,7 @@ void CINTx1j_2e(double *f, const double *g, const double *rj, } -void CINTx1k_2e(double *f, const double *g, const double *rk, +void CINTx1k_2e(dtype *f, const dtype *g, const dtype *rk, const FINT li, const FINT lj, const FINT lk, const FINT ll, const CINTEnvVars *envs) { @@ -21360,12 +21361,12 @@ void CINTx1k_2e(double *f, const double *g, const double *rk, const FINT dl = envs->g_stride_l; const FINT dj = envs->g_stride_j; const FINT nroots = envs->nrys_roots; - DEF_GXYZ(const double, g, gx, gy, gz); - DEF_GXYZ(double, f, fx, fy, fz); + DEF_GXYZ(const dtype, g, gx, gy, gz); + DEF_GXYZ(dtype, f, fx, fy, fz); - const double *p1x = gx + dk; - const double *p1y = gy + dk; - const double *p1z = gz + dk; + const dtype *p1x = gx + dk; + const dtype *p1y = gy + dk; + const dtype *p1z = gz + dk; for (j = 0; j <= lj; j++) for (l = 0; l <= ll; l++) { for (k = 0; k <= lk; k++) { @@ -21383,7 +21384,7 @@ void CINTx1k_2e(double *f, const double *g, const double *rk, } -void CINTx1l_2e(double *f, const double *g, const double *rl, +void CINTx1l_2e(dtype *f, const dtype *g, const dtype *rl, const FINT li, const FINT lj, const FINT lk, const FINT ll, const CINTEnvVars *envs) { @@ -21393,12 +21394,12 @@ void CINTx1l_2e(double *f, const double *g, const double *rl, const FINT dl = envs->g_stride_l; const FINT dj = envs->g_stride_j; const FINT nroots = envs->nrys_roots; - DEF_GXYZ(const double, g, gx, gy, gz); - DEF_GXYZ(double, f, fx, fy, fz); + DEF_GXYZ(const dtype, g, gx, gy, gz); + DEF_GXYZ(dtype, f, fx, fy, fz); - const double *p1x = gx + dl; - const double *p1y = gy + dl; - const double *p1z = gz + dl; + const dtype *p1x = gx + dl; + const dtype *p1y = gy + dl; + const dtype *p1z = gz + dl; for (j = 0; j <= lj; j++) for (l = 0; l <= ll; l++) { for (k = 0; k <= lk; k++) { @@ -21459,12 +21460,12 @@ void CINTx1l_2e(double *f, const double *g, const double *rl, CINTdplus_transpose(gctr, a, nf*nc, n_comp); \ } \ -FINT CINT2e_loop_nopt(double *gctr, CINTEnvVars *envs, double *cache, FINT *empty) +FINT CINT2e_loop_nopt(dtype *gctr, CINTEnvVars *envs, dtype *cache, FINT *empty) { FINT *shls = envs->shls; FINT *bas = envs->bas; - double *env = envs->env; + dtype *env = envs->env; FINT i_sh = shls[0]; FINT j_sh = shls[1]; FINT k_sh = shls[2]; @@ -21479,20 +21480,20 @@ FINT CINT2e_loop_nopt(double *gctr, CINTEnvVars *envs, double *cache, FINT *empt FINT l_prim = bas(NPRIM_OF, l_sh); - double *rk = envs->rk; - double *rl = envs->rl; - double *ai = env + bas(PTR_EXP, i_sh); - double *aj = env + bas(PTR_EXP, j_sh); - double *ak = env + bas(PTR_EXP, k_sh); - double *al = env + bas(PTR_EXP, l_sh); - double *ci = env + bas(PTR_COEFF, i_sh); - double *cj = env + bas(PTR_COEFF, j_sh); - double *ck = env + bas(PTR_COEFF, k_sh); - double *cl = env + bas(PTR_COEFF, l_sh); - double expcutoff = envs->expcutoff; - double rr_ij = SQUARE(envs->rirj); - double rr_kl = SQUARE(envs->rkrl); - double *log_maxci, *log_maxcj, *log_maxck, *log_maxcl; + dtype *rk = envs->rk; + dtype *rl = envs->rl; + dtype *ai = env + bas(PTR_EXP, i_sh); + dtype *aj = env + bas(PTR_EXP, j_sh); + dtype *ak = env + bas(PTR_EXP, k_sh); + dtype *al = env + bas(PTR_EXP, l_sh); + dtype *ci = env + bas(PTR_COEFF, i_sh); + dtype *cj = env + bas(PTR_COEFF, j_sh); + dtype *ck = env + bas(PTR_COEFF, k_sh); + dtype *cl = env + bas(PTR_COEFF, l_sh); + dtype expcutoff = envs->expcutoff; + dtype rr_ij = SQUARE(envs->rirj); + dtype rr_kl = SQUARE(envs->rkrl); + dtype *log_maxci, *log_maxcj, *log_maxck, *log_maxcl; PairData *pdata_base, *pdata_ij; MALLOC_INSTACK(log_maxci, i_prim+j_prim+k_prim+l_prim); MALLOC_INSTACK(pdata_base, i_prim*j_prim); @@ -21511,7 +21512,7 @@ FINT CINT2e_loop_nopt(double *gctr, CINTEnvVars *envs, double *cache, FINT *empt FINT n_comp = envs->ncomp_e1 * envs->ncomp_e2 * envs->ncomp_tensor; size_t nf = envs->nf; - double fac1i, fac1j, fac1k, fac1l; + dtype fac1i, fac1j, fac1k, fac1l; FINT ip, jp, kp, lp; FINT _empty[5] = {1, 1, 1, 1, 1}; FINT *iempty = _empty + 0; @@ -21522,12 +21523,12 @@ FINT CINT2e_loop_nopt(double *gctr, CINTEnvVars *envs, double *cache, FINT *empt int lkl = envs->lk_ceil + envs->ll_ceil; - double akl, ekl, expijkl, ccekl, log_rr_kl, eijcutoff, cutoff; - double rkl[3]; - double *rij; + dtype akl, ekl, expijkl, ccekl, log_rr_kl, eijcutoff, cutoff; + dtype rkl[3]; + dtype *rij; akl = ak[k_prim-1] + al[l_prim-1]; log_rr_kl = 1.7 - 1.5 * approx_log(akl); - double omega = env[PTR_RANGE_OMEGA]; + dtype omega = env[PTR_RANGE_OMEGA]; if (omega < 0) { @@ -21535,18 +21536,18 @@ FINT CINT2e_loop_nopt(double *gctr, CINTEnvVars *envs, double *cache, FINT *empt if (envs->rys_order > 1) { - double r_guess = 8.; - double omega2 = omega * omega; + dtype r_guess = 8.; + dtype omega2 = omega * omega; int lij = envs->li_ceil + envs->lj_ceil; if (lij > 0) { - double aij = ai[i_prim-1] + aj[j_prim-1]; - double dist_ij = sqrt(rr_ij); - double theta = omega2 / (omega2 + aij); + dtype aij = ai[i_prim-1] + aj[j_prim-1]; + dtype dist_ij = sqrt(rr_ij); + dtype theta = omega2 / (omega2 + aij); expcutoff += lij * approx_log( (dist_ij+theta*r_guess+1.)/(dist_ij+1.)); } if (lkl > 0) { - double theta = omega2 / (omega2 + akl); + dtype theta = omega2 / (omega2 + akl); log_rr_kl += lkl * approx_log( sqrt(rr_kl) + theta*r_guess + 1.); } @@ -21585,10 +21586,10 @@ FINT CINT2e_loop_nopt(double *gctr, CINTEnvVars *envs, double *cache, FINT *empt size_t leni = nf * i_ctr * n_comp; size_t len0 = nf * n_comp; size_t len = leng + lenl + lenk + lenj + leni + len0; - double *g; + dtype *g; MALLOC_INSTACK(g, len); - double *g1 = g + leng; - double *gout, *gctri, *gctrj, *gctrk, *gctrl; + dtype *g1 = g + leng; + dtype *gout, *gctri, *gctrj, *gctrk, *gctrl; ALIAS_ADDR_IF_EQUAL(l, m); ALIAS_ADDR_IF_EQUAL(k, l); ALIAS_ADDR_IF_EQUAL(j, k); @@ -21676,7 +21677,7 @@ k_contracted: ; #define COMMON_ENVS_AND_DECLARE \ FINT *shls = envs->shls; \ FINT *bas = envs->bas; \ - double *env = envs->env; \ + dtype *env = envs->env; \ FINT i_sh = shls[0]; \ FINT j_sh = shls[1]; \ FINT k_sh = shls[2]; \ @@ -21695,32 +21696,32 @@ k_contracted: ; FINT j_prim = bas(NPRIM_OF, j_sh); \ FINT k_prim = bas(NPRIM_OF, k_sh); \ FINT l_prim = bas(NPRIM_OF, l_sh); \ - double *ai = env + bas(PTR_EXP, i_sh); \ - double *aj = env + bas(PTR_EXP, j_sh); \ - double *ak = env + bas(PTR_EXP, k_sh); \ - double *al = env + bas(PTR_EXP, l_sh); \ - double *ci = env + bas(PTR_COEFF, i_sh); \ - double *cj = env + bas(PTR_COEFF, j_sh); \ - double *ck = env + bas(PTR_COEFF, k_sh); \ - double *cl = env + bas(PTR_COEFF, l_sh); \ - double expcutoff = envs->expcutoff; \ - double rr_ij = SQUARE(envs->rirj); \ - double rr_kl = SQUARE(envs->rkrl); \ + dtype *ai = env + bas(PTR_EXP, i_sh); \ + dtype *aj = env + bas(PTR_EXP, j_sh); \ + dtype *ak = env + bas(PTR_EXP, k_sh); \ + dtype *al = env + bas(PTR_EXP, l_sh); \ + dtype *ci = env + bas(PTR_COEFF, i_sh); \ + dtype *cj = env + bas(PTR_COEFF, j_sh); \ + dtype *ck = env + bas(PTR_COEFF, k_sh); \ + dtype *cl = env + bas(PTR_COEFF, l_sh); \ + dtype expcutoff = envs->expcutoff; \ + dtype rr_ij = SQUARE(envs->rirj); \ + dtype rr_kl = SQUARE(envs->rkrl); \ PairData *_pdata_ij, *_pdata_kl, *pdata_ij, *pdata_kl; \ if (opt->pairdata != NULL) { \ _pdata_ij = opt->pairdata[i_sh*opt->nbas+j_sh]; \ _pdata_kl = opt->pairdata[k_sh*opt->nbas+l_sh]; \ } else { \ - double *log_maxci = opt->log_max_coeff[i_sh]; \ - double *log_maxcj = opt->log_max_coeff[j_sh]; \ + dtype *log_maxci = opt->log_max_coeff[i_sh]; \ + dtype *log_maxcj = opt->log_max_coeff[j_sh]; \ MALLOC_INSTACK(_pdata_ij, i_prim*j_prim + k_prim*l_prim); \ if (CINTset_pairdata(_pdata_ij, ai, aj, envs->ri, envs->rj, \ log_maxci, log_maxcj, envs->li_ceil, envs->lj_ceil, \ i_prim, j_prim, rr_ij, expcutoff, env)) { \ return 0; \ } \ - double *log_maxck = opt->log_max_coeff[k_sh]; \ - double *log_maxcl = opt->log_max_coeff[l_sh]; \ + dtype *log_maxck = opt->log_max_coeff[k_sh]; \ + dtype *log_maxcl = opt->log_max_coeff[l_sh]; \ _pdata_kl = _pdata_ij + i_prim*j_prim; \ if (CINTset_pairdata(_pdata_kl, ak, al, envs->rk, envs->rl, \ log_maxck, log_maxcl, envs->lk_ceil, envs->ll_ceil, \ @@ -21730,7 +21731,7 @@ k_contracted: ; } \ FINT n_comp = envs->ncomp_e1 * envs->ncomp_e2 * envs->ncomp_tensor; \ size_t nf = envs->nf; \ - double fac1i, fac1j, fac1k, fac1l; \ + dtype fac1i, fac1j, fac1k, fac1l; \ FINT ip, jp, kp, lp; \ FINT _empty[5] = {1, 1, 1, 1, 1}; \ FINT *iempty = _empty + 0; \ @@ -21746,9 +21747,9 @@ k_contracted: ; FINT *non0idxj = opt->sortedidx[j_sh]; \ FINT *non0idxk = opt->sortedidx[k_sh]; \ FINT *non0idxl = opt->sortedidx[l_sh]; \ - double expij, expkl, eijcutoff, eklcutoff, cutoff; \ + dtype expij, expkl, eijcutoff, eklcutoff, cutoff; \ eklcutoff = expcutoff; \ - double *rij, *rkl; \ + dtype *rij, *rkl; \ FINT *idx = opt->index_xyz_array[envs->i_l*LMAX1*LMAX1*LMAX1 \ +envs->j_l*LMAX1*LMAX1 \ +envs->k_l*LMAX1 \ @@ -21759,23 +21760,23 @@ k_contracted: ; } #define ADJUST_CUTOFF \ - double omega = env[PTR_RANGE_OMEGA]; \ + dtype omega = env[PTR_RANGE_OMEGA]; \ if (omega < 0 && envs->rys_order > 1) { \ - double r_guess = 8.; \ - double omega2 = omega * omega; \ + dtype r_guess = 8.; \ + dtype omega2 = omega * omega; \ int lij = envs->li_ceil + envs->lj_ceil; \ int lkl = envs->lk_ceil + envs->ll_ceil; \ if (lij > 0) { \ - double dist_ij = sqrt(rr_ij); \ - double aij = ai[i_prim-1] + aj[j_prim-1]; \ - double theta = omega2 / (omega2 + aij); \ + dtype dist_ij = sqrt(rr_ij); \ + dtype aij = ai[i_prim-1] + aj[j_prim-1]; \ + dtype theta = omega2 / (omega2 + aij); \ expcutoff += lij * approx_log( \ (dist_ij+theta*r_guess+1.)/(dist_ij+1.)); \ } \ if (lkl > 0) { \ - double dist_kl = sqrt(rr_kl); \ - double akl = ak[k_prim-1] + al[l_prim-1]; \ - double theta = omega2 / (omega2 + akl); \ + dtype dist_kl = sqrt(rr_kl); \ + dtype akl = ak[k_prim-1] + al[l_prim-1]; \ + dtype theta = omega2 / (omega2 + akl); \ expcutoff += lkl * approx_log( \ (dist_kl+theta*r_guess+1.)/(dist_kl+1.)); \ } \ @@ -21789,7 +21790,7 @@ k_contracted: ; r##I##J = pdata_##I##J->rij; -FINT CINT2e_1111_loop(double *gctr, CINTEnvVars *envs, double *cache, FINT *empty) +FINT CINT2e_1111_loop(dtype *gctr, CINTEnvVars *envs, dtype *cache, FINT *empty) { COMMON_ENVS_AND_DECLARE; ADJUST_CUTOFF; @@ -21797,8 +21798,8 @@ FINT CINT2e_1111_loop(double *gctr, CINTEnvVars *envs, double *cache, FINT *empt size_t leng = envs->g_size * 3 * ((1<gbits)+1); size_t len0 = nf * n_comp; size_t len = leng + len0; - double *gout; - double *g; + dtype *gout; + dtype *g; MALLOC_INSTACK(g, len); if (n_comp == 1) { gout = gctr; @@ -21842,7 +21843,7 @@ k_contracted: ; } -FINT CINT2e_n111_loop(double *gctr, CINTEnvVars *envs, double *cache, FINT *empty) +FINT CINT2e_n111_loop(dtype *gctr, CINTEnvVars *envs, dtype *cache, FINT *empty) { COMMON_ENVS_AND_DECLARE; ADJUST_CUTOFF; @@ -21851,10 +21852,10 @@ FINT CINT2e_n111_loop(double *gctr, CINTEnvVars *envs, double *cache, FINT *empt size_t leni = nf * i_ctr * n_comp; size_t len0 = nf * n_comp; size_t len = leng + leni + len0; - double *g; + dtype *g; MALLOC_INSTACK(g, len); - double *g1 = g + leng; - double *gout, *gctri; + dtype *g1 = g + leng; + dtype *gout, *gctri; ALIAS_ADDR_IF_EQUAL(i, m); gout = g1; @@ -21896,7 +21897,7 @@ k_contracted: ; } -FINT CINT2e_1n11_loop(double *gctr, CINTEnvVars *envs, double *cache, FINT *empty) +FINT CINT2e_1n11_loop(dtype *gctr, CINTEnvVars *envs, dtype *cache, FINT *empty) { COMMON_ENVS_AND_DECLARE; ADJUST_CUTOFF; @@ -21905,10 +21906,10 @@ FINT CINT2e_1n11_loop(double *gctr, CINTEnvVars *envs, double *cache, FINT *empt size_t lenj = nf * j_ctr * n_comp; size_t len0 = nf * n_comp; size_t len = leng + lenj + len0; - double *g; + dtype *g; MALLOC_INSTACK(g, len); - double *g1 = g + leng; - double *gout, *gctrj; + dtype *g1 = g + leng; + dtype *gout, *gctrj; ALIAS_ADDR_IF_EQUAL(j, m); gout = g1; @@ -21951,7 +21952,7 @@ k_contracted: ; } -FINT CINT2e_11n1_loop(double *gctr, CINTEnvVars *envs, double *cache, FINT *empty) +FINT CINT2e_11n1_loop(dtype *gctr, CINTEnvVars *envs, dtype *cache, FINT *empty) { COMMON_ENVS_AND_DECLARE; ADJUST_CUTOFF; @@ -21960,10 +21961,10 @@ FINT CINT2e_11n1_loop(double *gctr, CINTEnvVars *envs, double *cache, FINT *empt size_t lenk = nf * k_ctr * n_comp; size_t len0 = nf * n_comp; size_t len = leng + lenk + len0; - double *g; + dtype *g; MALLOC_INSTACK(g, len); - double *g1 = g + leng; - double *gout, *gctrk; + dtype *g1 = g + leng; + dtype *gout, *gctrk; ALIAS_ADDR_IF_EQUAL(k, m); gout = g1; @@ -22006,7 +22007,7 @@ k_contracted: ; } -FINT CINT2e_111n_loop(double *gctr, CINTEnvVars *envs, double *cache, FINT *empty) +FINT CINT2e_111n_loop(dtype *gctr, CINTEnvVars *envs, dtype *cache, FINT *empty) { COMMON_ENVS_AND_DECLARE; ADJUST_CUTOFF; @@ -22015,10 +22016,10 @@ FINT CINT2e_111n_loop(double *gctr, CINTEnvVars *envs, double *cache, FINT *empt size_t lenl = nf * l_ctr * n_comp; size_t len0 = nf * n_comp; size_t len = leng + lenl + len0; - double *g; + dtype *g; MALLOC_INSTACK(g, len); - double *g1 = g + leng; - double *gout, *gctrl; + dtype *g1 = g + leng; + dtype *gout, *gctrl; ALIAS_ADDR_IF_EQUAL(l, m); gout = g1; @@ -22060,7 +22061,7 @@ k_contracted: ; return !*empty; } -FINT CINT2e_loop(double *gctr, CINTEnvVars *envs, double *cache, FINT *empty) +FINT CINT2e_loop(dtype *gctr, CINTEnvVars *envs, dtype *cache, FINT *empty) { COMMON_ENVS_AND_DECLARE; ADJUST_CUTOFF; @@ -22072,10 +22073,10 @@ FINT CINT2e_loop(double *gctr, CINTEnvVars *envs, double *cache, FINT *empty) size_t leni = nf * i_ctr * n_comp; size_t len0 = nf * n_comp; size_t len = leng + lenl + lenk + lenj + leni + len0; - double *g; + dtype *g; MALLOC_INSTACK(g, len); - double *g1 = g + leng; - double *gout, *gctri, *gctrj, *gctrk, *gctrl; + dtype *g1 = g + leng; + dtype *gout, *gctri, *gctrj, *gctrk, *gctrl; ALIAS_ADDR_IF_EQUAL(l, m); ALIAS_ADDR_IF_EQUAL(k, l); @@ -22160,7 +22161,7 @@ k_contracted: ; return !*empty; } -static FINT (*CINTf_2e_loop[16])(double *, CINTEnvVars *, double *, FINT *) = { +static FINT (*CINTf_2e_loop[16])(dtype *, CINTEnvVars *, dtype *, FINT *) = { CINT2e_loop, CINT2e_loop, CINT2e_loop, @@ -22193,8 +22194,8 @@ static FINT (*CINTf_2e_loop[16])(double *, CINTEnvVars *, double *, FINT *) = { + l_prim * x_ctr[3] \ +(i_prim+j_prim+k_prim+l_prim)*2 + nf*3); -CACHE_SIZE_T CINT2e_drv(double *out, FINT *dims, CINTEnvVars *envs, CINTOpt *opt, - double *cache, void (*f_c2s)(double *opij, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache)) +CACHE_SIZE_T CINT2e_drv(dtype *out, FINT *dims, CINTEnvVars *envs, CINTOpt *opt, + dtype *cache, void (*f_c2s)(dtype *opij, dtype *gctr, FINT *dims, CINTEnvVars *envs, dtype *cache)) { FINT *x_ctr = envs->x_ctr; size_t nf = envs->nf; @@ -22216,7 +22217,7 @@ CACHE_SIZE_T CINT2e_drv(double *out, FINT *dims, CINTEnvVars *envs, CINTOpt *opt #endif return cache_size; } - double *stack = NULL; + dtype *stack = NULL; if (cache == NULL) { PAIRDATA_NON0IDX_SIZE(pdata_size); size_t leng = envs->g_size*3*((1<gbits)+1); @@ -22226,13 +22227,13 @@ CACHE_SIZE_T CINT2e_drv(double *out, FINT *dims, CINTEnvVars *envs, CINTOpt *opt #ifdef __cplusplus - stack = new double[1024]; + stack = new dtype[1024]; #else - stack = malloc(sizeof(double)*cache_size); + stack = malloc(sizeof(dtype)*cache_size); #endif cache = stack; } - double *gctr; + dtype *gctr; MALLOC_INSTACK(gctr, nc*n_comp); FINT n; @@ -22278,11 +22279,11 @@ CACHE_SIZE_T CINT2e_drv(double *out, FINT *dims, CINTEnvVars *envs, CINTOpt *opt } #ifdef __cplusplus -CACHE_SIZE_T CINT2e_spinor_drv(double *out, FINT *dims, CINTEnvVars *envs, CINTOpt *opt, - double *cache, void (*f_e1_c2s)(...), void (*f_e2_c2s)(...)) +CACHE_SIZE_T CINT2e_spinor_drv(dtype *out, FINT *dims, CINTEnvVars *envs, CINTOpt *opt, + dtype *cache, void (*f_e1_c2s)(...), void (*f_e2_c2s)(...)) #else -CACHE_SIZE_T CINT2e_spinor_drv(double *out, FINT *dims, CINTEnvVars *envs, CINTOpt *opt, - double *cache, void (*f_e1_c2s)(), void (*f_e2_c2s)()) +CACHE_SIZE_T CINT2e_spinor_drv(dtype *out, FINT *dims, CINTEnvVars *envs, CINTOpt *opt, + dtype *cache, void (*f_e1_c2s)(), void (*f_e2_c2s)()) #endif { FINT *shls = envs->shls; @@ -22315,7 +22316,7 @@ CACHE_SIZE_T CINT2e_spinor_drv(double *out, FINT *dims, CINTEnvVars *envs, CINTO #endif return cache_size; } - double *stack = NULL; + dtype *stack = NULL; if (cache == NULL) { PAIRDATA_NON0IDX_SIZE(pdata_size); size_t leng = envs->g_size*3*((1<gbits)+1); @@ -22324,13 +22325,13 @@ CACHE_SIZE_T CINT2e_spinor_drv(double *out, FINT *dims, CINTEnvVars *envs, CINTO nc*n_comp + n1*envs->ncomp_e2*OF_CMPLX + nf*32*OF_CMPLX); #ifdef __cplusplus - stack = new double[1024]; + stack = new dtype[1024]; #else - stack = malloc(sizeof(double)*cache_size); + stack = malloc(sizeof(dtype)*cache_size); #endif cache = stack; } - double *gctr; + dtype *gctr; MALLOC_INSTACK(gctr, nc*n_comp); FINT n, m; @@ -22349,7 +22350,7 @@ CACHE_SIZE_T CINT2e_spinor_drv(double *out, FINT *dims, CINTEnvVars *envs, CINTO } FINT nout = dims[0] * dims[1] * dims[2] * dims[3]; if (!empty) { - double *opij; + dtype *opij; MALLOC_INSTACK(opij, n1*envs->ncomp_e2); for (n = 0; n < envs->ncomp_tensor; n++) { for (m = 0; m < envs->ncomp_e2; m++) { @@ -22370,12 +22371,12 @@ CACHE_SIZE_T CINT2e_spinor_drv(double *out, FINT *dims, CINTEnvVars *envs, CINTO } -void CINTgout2e(double *gout, double *g, FINT *idx, +void CINTgout2e(dtype *gout, dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { FINT nf = envs->nf; FINT i, ix, iy, iz, n; - double s; + dtype s; if (gout_empty) { switch (envs->nrys_roots) { @@ -22594,8 +22595,8 @@ void CINTgout2e(double *gout, double *g, FINT *idx, } } -CACHE_SIZE_T int2e_sph(double *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, - FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) +CACHE_SIZE_T int2e_sph(dtype *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, + FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {0, 0, 0, 0, 0, 1, 1, 1}; CINTEnvVars envs; @@ -22608,14 +22609,14 @@ CACHE_SIZE_T int2e_sph(double *out, FINT *dims, FINT *shls, FINT *atm, FINT natm return CINT2e_drv(out, dims, &envs, opt, cache, &c2s_sph_2e1); } void int2e_optimizer(CINTOpt **opt, FINT *atm, FINT natm, - FINT *bas, FINT nbas, double *env) + FINT *bas, FINT nbas, dtype *env) { FINT ng[] = {0, 0, 0, 0, 0, 1, 1, 1}; CINTall_2e_optimizer(opt, ng, atm, natm, bas, nbas, env); } -CACHE_SIZE_T int2e_cart(double *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, - FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) +CACHE_SIZE_T int2e_cart(dtype *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, + FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {0, 0, 0, 0, 0, 1, 1, 1}; CINTEnvVars envs; @@ -22640,7 +22641,7 @@ ALL_CINT_FORTRAN_(int2e) #include void CINTinit_int3c1e_EnvVars(CINTEnvVars *envs, FINT *ng, FINT *shls, - FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) + FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { envs->natm = natm; envs->nbas = nbas; @@ -22751,17 +22752,17 @@ void CINTg3c1e_index_xyz(FINT *idx, const CINTEnvVars *envs) -void CINTg3c1e_nuc(double *g, double ai, double aj, double ak, double *rijk, - double *cr, double t2, CINTEnvVars *envs) +void CINTg3c1e_nuc(dtype *g, dtype ai, dtype aj, dtype ak, dtype *rijk, + dtype *cr, dtype t2, CINTEnvVars *envs) { const FINT li = envs->li_ceil; const FINT lj = envs->lj_ceil; const FINT lk = envs->lk_ceil; const FINT nmax = li + lj + lk; const FINT mmax = lj + lk; - double *gx = g; - double *gy = g + envs->g_size; - double *gz = g + envs->g_size * 2; + dtype *gx = g; + dtype *gy = g + envs->g_size; + dtype *gz = g + envs->g_size * 2; gx[0] = 1; gy[0] = 1; gz[0] = 2/SQRTPI * envs->fac[0]; @@ -22771,12 +22772,12 @@ void CINTg3c1e_nuc(double *g, double ai, double aj, double ak, double *rijk, FINT dj = li + 1; const FINT dk = envs->g_stride_k; - const double aijk = ai + aj + ak; - const double *rj = envs->rj; - const double *rk = envs->rk; + const dtype aijk = ai + aj + ak; + const dtype *rj = envs->rj; + const dtype *rk = envs->rk; FINT i, j, k, off; - const double *rirj = envs->rirj; - double rjrk[3], rjr0[3]; + const dtype *rirj = envs->rirj; + dtype rjrk[3], rjr0[3]; rjrk[0] = rj[0] - rk[0]; rjrk[1] = rj[1] - rk[1]; @@ -22790,7 +22791,7 @@ void CINTg3c1e_nuc(double *g, double ai, double aj, double ak, double *rijk, gy[dj] = -rjr0[1] * gy[0]; gz[dj] = -rjr0[2] * gz[0]; - const double aijk1 = .5 * (1 - t2) / aijk; + const dtype aijk1 = .5 * (1 - t2) / aijk; for (j = 1; j < nmax; j++) { gx[(j+1)*dj] = aijk1 * j * gx[(j-1)*dj] - rjr0[0] * gx[j*dj]; gy[(j+1)*dj] = aijk1 * j * gy[(j-1)*dj] - rjr0[1] * gy[j*dj]; @@ -22819,20 +22820,20 @@ void CINTg3c1e_nuc(double *g, double ai, double aj, double ak, double *rijk, } -void CINTnabla1i_3c1e(double *f, const double *g, +void CINTnabla1i_3c1e(dtype *f, const dtype *g, const FINT li, const FINT lj, const FINT lk, const CINTEnvVars *envs) { const FINT dj = envs->g_stride_j; const FINT dk = envs->g_stride_k; - const double ai2 = -2 * envs->ai[0]; + const dtype ai2 = -2 * envs->ai[0]; FINT i, j, k, ptr; - const double *gx = g; - const double *gy = g + envs->g_size; - const double *gz = g + envs->g_size * 2; - double *fx = f; - double *fy = f + envs->g_size; - double *fz = f + envs->g_size * 2; + const dtype *gx = g; + const dtype *gy = g + envs->g_size; + const dtype *gz = g + envs->g_size * 2; + dtype *fx = f; + dtype *fy = f + envs->g_size; + dtype *fz = f + envs->g_size * 2; for (k = 0; k <= lk; k++) { for (j = 0; j <= lj; j++) { @@ -22851,20 +22852,20 @@ void CINTnabla1i_3c1e(double *f, const double *g, } -void CINTnabla1j_3c1e(double *f, const double *g, +void CINTnabla1j_3c1e(dtype *f, const dtype *g, const FINT li, const FINT lj, const FINT lk, const CINTEnvVars *envs) { const FINT dj = envs->g_stride_j; const FINT dk = envs->g_stride_k; - const double aj2 = -2 * envs->aj[0]; + const dtype aj2 = -2 * envs->aj[0]; FINT i, j, k, ptr; - const double *gx = g; - const double *gy = g + envs->g_size; - const double *gz = g + envs->g_size * 2; - double *fx = f; - double *fy = f + envs->g_size; - double *fz = f + envs->g_size * 2; + const dtype *gx = g; + const dtype *gy = g + envs->g_size; + const dtype *gz = g + envs->g_size * 2; + dtype *fx = f; + dtype *fy = f + envs->g_size; + dtype *fz = f + envs->g_size * 2; for (k = 0; k <= lk; k++) { ptr = dk * k; @@ -22887,20 +22888,20 @@ void CINTnabla1j_3c1e(double *f, const double *g, } -void CINTnabla1k_3c1e(double *f, const double *g, +void CINTnabla1k_3c1e(dtype *f, const dtype *g, const FINT li, const FINT lj, const FINT lk, const CINTEnvVars *envs) { const FINT dj = envs->g_stride_j; const FINT dk = envs->g_stride_k; - const double ak2 = -2 * envs->ak[0]; + const dtype ak2 = -2 * envs->ak[0]; FINT i, j, k, ptr; - const double *gx = g; - const double *gy = g + envs->g_size; - const double *gz = g + envs->g_size * 2; - double *fx = f; - double *fy = f + envs->g_size; - double *fz = f + envs->g_size * 2; + const dtype *gx = g; + const dtype *gy = g + envs->g_size; + const dtype *gz = g + envs->g_size * 2; + dtype *fx = f; + dtype *fy = f + envs->g_size; + dtype *fz = f + envs->g_size * 2; for (j = 0; j <= lj; j++) { ptr = dj * j; @@ -22923,19 +22924,19 @@ void CINTnabla1k_3c1e(double *f, const double *g, } -void CINTx1i_3c1e(double *f, const double *g, const double *ri, +void CINTx1i_3c1e(dtype *f, const dtype *g, const dtype *ri, const FINT li, const FINT lj, const FINT lk, const CINTEnvVars *envs) { FINT i, j, k, ptr; const FINT dj = envs->g_stride_j; const FINT dk = envs->g_stride_k; - const double *gx = g; - const double *gy = g + envs->g_size; - const double *gz = g + envs->g_size * 2; - double *fx = f; - double *fy = f + envs->g_size; - double *fz = f + envs->g_size * 2; + const dtype *gx = g; + const dtype *gy = g + envs->g_size; + const dtype *gz = g + envs->g_size * 2; + dtype *fx = f; + dtype *fy = f + envs->g_size; + dtype *fz = f + envs->g_size * 2; for (k = 0; k <= lk; k++) { for (j = 0; j <= lj; j++) { @@ -22949,19 +22950,19 @@ void CINTx1i_3c1e(double *f, const double *g, const double *ri, } -void CINTx1j_3c1e(double *f, const double *g, const double *rj, +void CINTx1j_3c1e(dtype *f, const dtype *g, const dtype *rj, const FINT li, const FINT lj, const FINT lk, const CINTEnvVars *envs) { FINT i, j, k, ptr; const FINT dj = envs->g_stride_j; const FINT dk = envs->g_stride_k; - const double *gx = g; - const double *gy = g + envs->g_size; - const double *gz = g + envs->g_size * 2; - double *fx = f; - double *fy = f + envs->g_size; - double *fz = f + envs->g_size * 2; + const dtype *gx = g; + const dtype *gy = g + envs->g_size; + const dtype *gz = g + envs->g_size * 2; + dtype *fx = f; + dtype *fy = f + envs->g_size; + dtype *fz = f + envs->g_size * 2; for (k = 0; k <= lk; k++) { for (j = 0; j <= lj; j++) { @@ -22975,19 +22976,19 @@ void CINTx1j_3c1e(double *f, const double *g, const double *rj, } -void CINTx1k_3c1e(double *f, const double *g, const double *rk, +void CINTx1k_3c1e(dtype *f, const dtype *g, const dtype *rk, const FINT li, const FINT lj, const FINT lk, const CINTEnvVars *envs) { FINT i, j, k, ptr; const FINT dj = envs->g_stride_j; const FINT dk = envs->g_stride_k; - const double *gx = g; - const double *gy = g + envs->g_size; - const double *gz = g + envs->g_size * 2; - double *fx = f; - double *fy = f + envs->g_size; - double *fz = f + envs->g_size * 2; + const dtype *gx = g; + const dtype *gy = g + envs->g_size; + const dtype *gz = g + envs->g_size * 2; + dtype *fx = f; + dtype *fy = f + envs->g_size; + dtype *fz = f + envs->g_size * 2; for (k = 0; k <= lk; k++) { for (j = 0; j <= lj; j++) { @@ -23008,7 +23009,7 @@ void CINTx1k_3c1e(double *f, const double *g, const double *rk, #include #include -static double POLY_SMALLX_R0[] = { +static dtype POLY_SMALLX_R0[] = { 5.0000000000000000e-01, @@ -23538,7 +23539,7 @@ static double POLY_SMALLX_R0[] = { 6.7479733097461019e+02, }; -static double POLY_SMALLX_R1[] = { +static dtype POLY_SMALLX_R1[] = { -2.0000000000000001e-01, @@ -24068,7 +24069,7 @@ static double POLY_SMALLX_R1[] = { -1.0796757295593762e+01, }; -static double POLY_SMALLX_W0[] = { +static dtype POLY_SMALLX_W0[] = { 1.0000000000000000e+00, @@ -24598,7 +24599,7 @@ static double POLY_SMALLX_W0[] = { 1.8992056795136905e-03, }; -static double POLY_SMALLX_W1[] = { +static dtype POLY_SMALLX_W1[] = { -3.3333333333333331e-01, @@ -25128,7 +25129,7 @@ static double POLY_SMALLX_W1[] = { -1.8660755178749769e-03, }; -static double POLY_LARGEX_RT[] = { +static dtype POLY_LARGEX_RT[] = { 5.0000000000000000e-01, @@ -25658,7 +25659,7 @@ static double POLY_LARGEX_RT[] = { 1.0700113899010603e+02, }; -static double POLY_LARGEX_WW[] = { +static dtype POLY_LARGEX_WW[] = { 1.0000000000000000e+00, @@ -26195,22 +26196,22 @@ static double POLY_LARGEX_WW[] = { #define THRESHOLD_ZERO (DBL_EPSILON * 8) #define SMALLX_LIMIT 3e-7 -static int rys_root1(double x, double *roots, double *weights); -static int rys_root2(double x, double *roots, double *weights); -static int rys_root3(double x, double *roots, double *weights); -static int rys_root4(double x, double *roots, double *weights); -static int rys_root5(double x, double *roots, double *weights); -typedef int QuadratureFunction(int n, double x, double lower, double *roots, double *weights); +static int rys_root1(dtype x, dtype *roots, dtype *weights); +static int rys_root2(dtype x, dtype *roots, dtype *weights); +static int rys_root3(dtype x, dtype *roots, dtype *weights); +static int rys_root4(dtype x, dtype *roots, dtype *weights); +static int rys_root5(dtype x, dtype *roots, dtype *weights); +typedef int QuadratureFunction(int n, dtype x, dtype lower, dtype *roots, dtype *weights); #ifndef HAVE_QUADMATH_H #define CINTqrys_schmidt CINTlrys_schmidt #define CINTqrys_laguerre CINTlrys_laguerre #define CINTqrys_jacobi CINTlrys_jacobi #endif -int _CINT_polynomial_roots(double *roots, double *cs, int nroots){return 0;} +int _CINT_polynomial_roots(dtype *roots, dtype *cs, int nroots){return 0;} -static int segment_solve(int n, double x, double lower, double *u, double *w, - double breakpoint, QuadratureFunction fn1, QuadratureFunction fn2) +static int segment_solve(int n, dtype x, dtype lower, dtype *u, dtype *w, + dtype breakpoint, QuadratureFunction fn1, QuadratureFunction fn2) { int error; if (x <= breakpoint) { @@ -26224,7 +26225,7 @@ static int segment_solve(int n, double x, double lower, double *u, double *w, return error; } -void CINTrys_roots(int nroots, double x, double *u, double *w) +void CINTrys_roots(int nroots, dtype x, dtype *u, dtype *w) { if (x <= SMALLX_LIMIT) { int off = nroots * (nroots - 1) / 2; @@ -26237,8 +26238,8 @@ void CINTrys_roots(int nroots, double x, double *u, double *w) } else if (x >= 35+nroots*5) { int off = nroots * (nroots - 1) / 2; int i; - double rt; - double t = sqrt(PIE4/x); + dtype rt; + dtype t = sqrt(PIE4/x); for (i = 0; i < nroots; i++) { rt = POLY_LARGEX_RT[off+i]; u[i] = rt / (x - rt); @@ -26292,8 +26293,8 @@ void CINTrys_roots(int nroots, double x, double *u, double *w) } -static int segment_solve1(int n, double x, double lower, double *u, double *w, - double lower_bp1, double lower_bp2, double breakpoint, +static int segment_solve1(int n, dtype x, dtype lower, dtype *u, dtype *w, + dtype lower_bp1, dtype lower_bp2, dtype breakpoint, QuadratureFunction fn1, QuadratureFunction fn2, QuadratureFunction fn3) { int error; @@ -26314,7 +26315,7 @@ static int segment_solve1(int n, double x, double lower, double *u, double *w, return error; } -void CINTsr_rys_roots(int nroots, double x, double lower, double *u, double *w) +void CINTsr_rys_roots(int nroots, dtype x, dtype lower, dtype *u, dtype *w) { int err = 1; switch (nroots) { @@ -26434,9 +26435,9 @@ void CINTsr_rys_roots(int nroots, double x, double lower, double *u, double *w) } } -static int rys_root1(double X, double *roots, double *weights) +static int rys_root1(dtype X, dtype *roots, dtype *weights) { - double Y, F1; + dtype Y, F1; if (X > 33.) { weights[0] = sqrt(PIE4/X); @@ -26448,7 +26449,7 @@ static int rys_root1(double X, double *roots, double *weights) return 0; } - double E = exp(-X); + dtype E = exp(-X); if (X > 15.) { Y = 1./X; F1 = ((( 1.9623264149430E-01*Y-4.9695241464490E-01)*Y - @@ -26491,18 +26492,18 @@ static int rys_root1(double X, double *roots, double *weights) 1.99999999997023E-01 )*X+3.33333333333318E-01; } - double WW1 = 2. * X * F1 + E; + dtype WW1 = 2. * X * F1 + E; weights[0] = WW1; roots[0] = F1 / (WW1 - F1); return 0; } -static int rys_root2(double X, double *roots, double *weights) +static int rys_root2(dtype X, dtype *roots, dtype *weights) { - double R12, R22, W22; - double RT1, RT2, WW1, WW2; - double F1, E, Y; + dtype R12, R22, W22; + dtype RT1, RT2, WW1, WW2; + dtype F1, E, Y; R12 = 2.75255128608411E-01; R22 = 2.72474487139158E+00; @@ -26656,12 +26657,12 @@ static int rys_root2(double X, double *roots, double *weights) return 0; } -static int rys_root3(double X, double *roots, double *weights) +static int rys_root3(dtype X, dtype *roots, dtype *weights) { - double R13, R23, W23, R33, W33; - double RT1, RT2, RT3, WW1, WW2, WW3; - double F1, F2, E, T1, T2, T3, A1, A2, Y; + dtype R13, R23, W23, R33, W33; + dtype RT1, RT2, RT3, WW1, WW2, WW3; + dtype F1, F2, E, T1, T2, T3, A1, A2, Y; R13 = 1.90163509193487E-01; R23 = 1.78449274854325E+00; @@ -26927,11 +26928,11 @@ static int rys_root3(double X, double *roots, double *weights) return 0; } -static int rys_root4(double X, double *roots, double *weights) +static int rys_root4(dtype X, dtype *roots, dtype *weights) { - double R14, R24, W24, R34, W34, R44, W44; - double RT1, RT2, RT3, RT4, WW1, WW2, WW3, WW4; - double Y, E; + dtype R14, R24, W24, R34, W34, R44, W44; + dtype RT1, RT2, RT3, RT4, WW1, WW2, WW3, WW4; + dtype Y, E; R14 = 1.45303521503316E-01; R24 = 1.33909728812636E+00; @@ -27293,11 +27294,11 @@ static int rys_root4(double X, double *roots, double *weights) return 0; } -static int rys_root5(double X, double *roots, double *weights) +static int rys_root5(dtype X, dtype *roots, dtype *weights) { - double R15,R25,W25,R35,W35,R45,W45,R55,W55; - double RT1, RT2, RT3, RT4, RT5, WW1, WW2, WW3, WW4, WW5; - double Y, E, XXX; + dtype R15,R25,W25,R35,W35,R45,W45,R55,W55; + dtype RT1, RT2, RT3, RT4, RT5, WW1, WW2, WW3, WW4, WW5; + dtype Y, E, XXX; R15 = 1.17581320211778E-01; R25 = 1.07456201243690E+00; @@ -27810,11 +27811,11 @@ for (i = 1; i <= order; i++) { \ } \ } \ -static int R_dsmit(double *cs, double *fmt_ints, int n) +static int R_dsmit(dtype *cs, dtype *fmt_ints, int n) { int i, j, k; - double fac, dot, tmp; - double v[MXRYSROOTS]; + dtype fac, dot, tmp; + dtype v[MXRYSROOTS]; fac = -fmt_ints[1] / fmt_ints[0]; tmp = fmt_ints[2] + fac * fmt_ints[1]; @@ -27863,15 +27864,15 @@ static int R_dsmit(double *cs, double *fmt_ints, int n) } -static int _rdk_rys_roots(int nroots, double *fmt_ints, - double *roots, double *weights) +static int _rdk_rys_roots(int nroots, dtype *fmt_ints, + dtype *roots, dtype *weights) { int i, k, j, order; int nroots1 = nroots + 1; - double rt[MXRYSROOTS + MXRYSROOTS * MXRYSROOTS]; - double *cs = rt + nroots1; - double *a; - double root, poly, dum; + dtype rt[MXRYSROOTS + MXRYSROOTS * MXRYSROOTS]; + dtype *cs = rt + nroots1; + dtype *a; + dtype root, poly, dum; if (fmt_ints[0] == 0) { @@ -27922,9 +27923,9 @@ static int _rdk_rys_roots(int nroots, double *fmt_ints, return 0; } -int CINTrys_schmidt(int nroots, double x, double lower, double *roots, double *weights) +int CINTrys_schmidt(int nroots, dtype x, dtype lower, dtype *roots, dtype *weights) { - double fmt_ints[MXRYSROOTS*2]; + dtype fmt_ints[MXRYSROOTS*2]; if (lower == 0) { gamma_inc_like(fmt_ints, x, nroots*2); } else { @@ -27937,9 +27938,9 @@ int CINTrys_schmidt(int nroots, double x, double lower, double *roots, double *w #ifdef HAVE_SQRTL #define SQRTL sqrtl #else -static long double c99_sqrtl(long double x) +static dtype c99_sqrtl(dtype x) { - long double z = sqrt(x); + dtype z = sqrt(x); @@ -27953,18 +27954,18 @@ static long double c99_sqrtl(long double x) #else -static long double c99_expl(long double x) +static dtype c99_expl(dtype x) { return exp(x); } #define EXPL c99_expl #endif -static int R_lsmit(long double *cs, long double *fmt_ints, int n) +static int R_lsmit(dtype *cs, dtype *fmt_ints, int n) { int i, j, k; - long double fac, dot, tmp; - long double v[MXRYSROOTS]; + dtype fac, dot, tmp; + dtype v[MXRYSROOTS]; fac = -fmt_ints[1] / fmt_ints[0]; tmp = fmt_ints[2] + fac * fmt_ints[1]; @@ -28025,16 +28026,16 @@ static int R_lsmit(long double *cs, long double *fmt_ints, int n) return 0; } -int CINTlrys_schmidt(int nroots, double x, double lower, double *roots, double *weights) +int CINTlrys_schmidt(int nroots, dtype x, dtype lower, dtype *roots, dtype *weights) { int i, k, j, order, error; int nroots1 = nroots + 1; - long double fmt_ints[MXRYSROOTS * 2 + MXRYSROOTS * MXRYSROOTS]; - long double *qcs = fmt_ints + nroots1 * 2; - double rt[MXRYSROOTS + MXRYSROOTS * MXRYSROOTS]; - double *cs = rt + nroots; - double *a; - double root, poly, dum, dum0; + dtype fmt_ints[MXRYSROOTS * 2 + MXRYSROOTS * MXRYSROOTS]; + dtype *qcs = fmt_ints + nroots1 * 2; + dtype rt[MXRYSROOTS + MXRYSROOTS * MXRYSROOTS]; + dtype *cs = rt + nroots; + dtype *a; + dtype root, poly, dum, dum0; if (lower == 0) { lgamma_inc_like(fmt_ints, x, nroots*2); @@ -28123,10 +28124,10 @@ int GTOmax_shell_dim(const int *ao_loc, const int *shls_slice, int ncenter) #ifdef __cplusplus int GTOmax_cache_size(int (*intor)(...), int *shls_slice, int ncenter, - int *atm, int natm, int *bas, int nbas, double *env) + int *atm, int natm, int *bas, int nbas, dtype *env) #else int GTOmax_cache_size(int (*intor)(), int *shls_slice, int ncenter, - int *atm, int natm, int *bas, int nbas, double *env) + int *atm, int natm, int *bas, int nbas, dtype *env) #endif { int i, n; @@ -28152,15 +28153,15 @@ int GTOmax_cache_size(int (*intor)(), int *shls_slice, int ncenter, #ifdef __cplusplus void GTOnr2e_fill_s1(int (*intor)(...), int (*fprescreen)(...), - double *eri, double *buf, int comp, int ishp, int jshp, + dtype *eri, dtype *buf, int comp, int ishp, int jshp, int *shls_slice, int *ao_loc, CINTOpt *cintopt, - int *atm, int natm, int *bas, int nbas, double *env) + int *atm, int natm, int *bas, int nbas, dtype *env) #else void GTOnr2e_fill_s1(int (*intor)(), int (*fprescreen)(), - double *eri, double *buf, int comp, int ishp, int jshp, + dtype *eri, dtype *buf, int comp, int ishp, int jshp, int *shls_slice, int *ao_loc, CINTOpt *cintopt, - int *atm, int natm, int *bas, int nbas, double *env) + int *atm, int natm, int *bas, int nbas, dtype *env) #endif { int ish0 = shls_slice[0]; @@ -28192,7 +28193,7 @@ void GTOnr2e_fill_s1(int (*intor)(), int (*fprescreen)(), int i, j, k, l, icomp; int ksh, lsh; int shls[4]; - double *eri0, *peri, *buf0, *pbuf, *cache; + dtype *eri0, *peri, *buf0, *pbuf, *cache; shls[0] = ish; shls[1] = jsh; @@ -28245,14 +28246,14 @@ void GTOnr2e_fill_s1(int (*intor)(), int (*fprescreen)(), #ifdef __cplusplus void GTOnr2e_fill_s2ij(int (*intor)(...), int (*fprescreen)(...), - double *eri, double *buf, int comp, int ishp, int jshp, + dtype *eri, dtype *buf, int comp, int ishp, int jshp, int *shls_slice, int *ao_loc, CINTOpt *cintopt, - int *atm, int natm, int *bas, int nbas, double *env) + int *atm, int natm, int *bas, int nbas, dtype *env) #else void GTOnr2e_fill_s2ij(int (*intor)(), int (*fprescreen)(), - double *eri, double *buf, int comp, int ishp, int jshp, + dtype *eri, dtype *buf, int comp, int ishp, int jshp, int *shls_slice, int *ao_loc, CINTOpt *cintopt, - int *atm, int natm, int *bas, int nbas, double *env) + int *atm, int natm, int *bas, int nbas, dtype *env) #endif { if (ishp < jshp) { @@ -28288,7 +28289,7 @@ void GTOnr2e_fill_s2ij(int (*intor)(), int (*fprescreen)(), int i, j, k, l, icomp; int ksh, lsh; int shls[4]; - double *eri0, *peri0, *peri, *buf0, *pbuf, *cache; + dtype *eri0, *peri0, *peri, *buf0, *pbuf, *cache; shls[0] = ish; shls[1] = jsh; @@ -28365,14 +28366,14 @@ void GTOnr2e_fill_s2ij(int (*intor)(), int (*fprescreen)(), #ifdef __cplusplus void GTOnr2e_fill_s2kl(int (*intor)(...), int (*fprescreen)(...), - double *eri, double *buf, int comp, int ishp, int jshp, + dtype *eri, dtype *buf, int comp, int ishp, int jshp, int *shls_slice, int *ao_loc, CINTOpt *cintopt, - int *atm, int natm, int *bas, int nbas, double *env) + int *atm, int natm, int *bas, int nbas, dtype *env) #else void GTOnr2e_fill_s2kl(int (*intor)(), int (*fprescreen)(), - double *eri, double *buf, int comp, int ishp, int jshp, + dtype *eri, dtype *buf, int comp, int ishp, int jshp, int *shls_slice, int *ao_loc, CINTOpt *cintopt, - int *atm, int natm, int *bas, int nbas, double *env) + int *atm, int natm, int *bas, int nbas, dtype *env) #endif { int ish0 = shls_slice[0]; @@ -28404,7 +28405,7 @@ void GTOnr2e_fill_s2kl(int (*intor)(), int (*fprescreen)(), int i, j, k, l, icomp; int ksh, lsh, kshp, lshp; int shls[4]; - double *eri0, *peri, *buf0, *pbuf, *cache; + dtype *eri0, *peri, *buf0, *pbuf, *cache; shls[0] = ish; shls[1] = jsh; @@ -28481,14 +28482,14 @@ void GTOnr2e_fill_s2kl(int (*intor)(), int (*fprescreen)(), #ifdef __cplusplus void GTOnr2e_fill_s4(int (*intor)(...), int (*fprescreen)(...), - double *eri, double *buf, int comp, int ishp, int jshp, + dtype *eri, dtype *buf, int comp, int ishp, int jshp, int *shls_slice, int *ao_loc, CINTOpt *cintopt, - int *atm, int natm, int *bas, int nbas, double *env) + int *atm, int natm, int *bas, int nbas, dtype *env) #else void GTOnr2e_fill_s4(int (*intor)(), int (*fprescreen)(), - double *eri, double *buf, int comp, int ishp, int jshp, + dtype *eri, dtype *buf, int comp, int ishp, int jshp, int *shls_slice, int *ao_loc, CINTOpt *cintopt, - int *atm, int natm, int *bas, int nbas, double *env) + int *atm, int natm, int *bas, int nbas, dtype *env) #endif { if (ishp < jshp) { @@ -28524,7 +28525,7 @@ void GTOnr2e_fill_s4(int (*intor)(), int (*fprescreen)(), int i, j, k, l, icomp; int ksh, lsh, kshp, lshp; int shls[4]; - double *eri0, *peri0, *peri, *buf0, *pbuf, *cache; + dtype *eri0, *peri0, *peri, *buf0, *pbuf, *cache; shls[0] = ish; shls[1] = jsh; @@ -28648,14 +28649,14 @@ static int no_prescreen() #ifdef __cplusplus void GTOnr2e_fill_drv(int (*intor)(...), void (*fill)(...), int (*fprescreen)(...), - double *eri, int comp, + dtype *eri, int comp, int *shls_slice, int *ao_loc, CINTOpt *cintopt, - int *atm, int natm, int *bas, int nbas, double *env) + int *atm, int natm, int *bas, int nbas, dtype *env) #else void GTOnr2e_fill_drv(int (*intor)(), void (*fill)(), int (*fprescreen)(), - double *eri, int comp, + dtype *eri, int comp, int *shls_slice, int *ao_loc, CINTOpt *cintopt, - int *atm, int natm, int *bas, int nbas, double *env) + int *atm, int natm, int *bas, int nbas, dtype *env) #endif { if (fprescreen == NULL) { @@ -28680,9 +28681,9 @@ void GTOnr2e_fill_drv(int (*intor)(), void (*fill)(), int (*fprescreen)(), { int ij, i, j; #ifdef __cplusplus - double *buf = new double[2048]; + dtype *buf = new dtype[2048]; #else - double *buf = malloc(sizeof(double) * (di*di*di*di*comp + cache_size)); + dtype *buf = malloc(sizeof(dtype) * (di*di*di*di*comp + cache_size)); #endif #pragma omp for nowait schedule(dynamic) for (ij = 0; ij < nish*njsh; ij++) { @@ -28710,7 +28711,7 @@ void GTOnr2e_fill_drv(int (*intor)(), void (*fill)(), int (*fprescreen)(), for (I = 0, j1 = MIN(j0+BLOCK_DIM, n); I < j1; I++) \ for (J = MAX(I,j0); J < j1; J++) -void NPdsymm_triu(int n, double *mat, int hermi) +void NPdsymm_triu(int n, dtype *mat, int hermi) { size_t i, j, j0, j1; @@ -28728,13 +28729,13 @@ void NPdsymm_triu(int n, double *mat, int hermi) #ifdef __cplusplus -void GTOint2c(int (*intor)(...), double *mat, int comp, int hermi, +void GTOint2c(int (*intor)(...), dtype *mat, int comp, int hermi, int *shls_slice, int *ao_loc, CINTOpt *opt, - int *atm, int natm, int *bas, int nbas, double *env) + int *atm, int natm, int *bas, int nbas, dtype *env) #else -void GTOint2c(int (*intor)(), double *mat, int comp, int hermi, +void GTOint2c(int (*intor)(), dtype *mat, int comp, int hermi, int *shls_slice, int *ao_loc, CINTOpt *opt, - int *atm, int natm, int *bas, int nbas, double *env) + int *atm, int natm, int *bas, int nbas, dtype *env) #endif { const int ish0 = shls_slice[0]; @@ -28753,9 +28754,9 @@ void GTOint2c(int (*intor)(), double *mat, int comp, int hermi, int ish, jsh, ij, i0, j0; int shls[2]; #ifdef __cplusplus - double *cache = new double[1024]; + dtype *cache = new dtype[1024]; #else - double *cache = malloc(sizeof(double) * cache_size); + dtype *cache = malloc(sizeof(dtype) * cache_size); #endif #pragma omp for schedule(dynamic, 4) for (ij = 0; ij < nish*njsh; ij++) { diff --git a/pyscf_ipu/electron_repulsion/grad/libcint.py b/pyscf_ipu/electron_repulsion/grad/libcint.py index ed42d7c..03d9956 100644 --- a/pyscf_ipu/electron_repulsion/grad/libcint.py +++ b/pyscf_ipu/electron_repulsion/grad/libcint.py @@ -35,7 +35,9 @@ def make_loc(bas, key): dims.cumsum(dtype=numpy.int32, out=ao_loc[1:]) return ao_loc -mol = pyscf.gto.Mole(atom="C 0 0 0; C 0 0 1;", basis="6-31G*") +#mol = pyscf.gto.Mole(atom="C 0 0 0; C 0 0 1;", basis="6-31G*") +#mol = pyscf.gto.Mole(atom="C 0 0 0; C 0 0 1;", basis="6-31G") +mol = pyscf.gto.Mole(atom="He 0 0 0; ", basis="STO3G") mol.build() def getints2c(intor_name, N, atm, bas, env, shls_slice=None, comp=1, hermi=0, ao_loc=None, cintopt=None, out=None): @@ -47,14 +49,24 @@ def getints2c(intor_name, N, atm, bas, env, shls_slice=None, comp=1, hermi=0, shape = (N, N, comp) prefix = 'GTO' + + + + dtype = numpy.double drv_name = prefix + 'int2c' mat = numpy.ndarray(shape, dtype, out, order='F') cintopt = None + # type + float32 = "#define dtype float" in open("_libcint.c", "r").read() + if float32: + mat = mat.astype(np.float32) + env = env.astype(np.float32) + fn = getattr(libcgto, drv_name) - print(intor_name) + print(intor_name, drv_name) fn(getattr(libcgto, intor_name), mat.ctypes.data_as(ctypes.c_void_p), ctypes.c_int(comp), ctypes.c_int(hermi), (ctypes.c_int*4)(*(shls_slice[:4])), @@ -77,44 +89,49 @@ def intor1e(self, intor, N, comp=None, hermi=0, aosym='s1', out=None, shls_slice truth = mol.intor_symmetric('int1e_kin') # (N,N) us = intor1e(mol,'int1e_kin', N, 1) # (N,N) print(np.max(np.abs(truth-us))) -assert np.allclose(truth, us) +print(np.allclose(truth, us)) truth = mol.intor_symmetric('int1e_nuc') # (N,N) us = intor1e(mol,'int1e_nuc', N, 1) # (N,N) print(np.max(np.abs(truth-us))) -assert np.allclose(truth, us) +#assert np.allclose(truth, us) +print(np.allclose(truth, us)) truth = mol.intor_symmetric('int1e_ovlp') # (N,N) us = intor1e(mol, 'int1e_ovlp', N, 1) # (N,N) print(np.max(np.abs(truth-us))) -assert np.allclose(truth, us) +print(np.allclose(truth, us)) +#assert np.allclose(truth, us) print("\none electron backward ") truth = - mol.intor('int1e_ipovlp', comp=3) us = -intor1e(mol,'int1e_ipovlp', N, comp=3) print(np.max(np.abs(truth-us))) -assert np.allclose(truth, us) +#assert np.allclose(truth, us) +print(np.allclose(truth, us)) truth = - mol.intor('int1e_ipkin', comp=3) us = - intor1e(mol, 'int1e_ipkin', N, comp=3) print(np.max(np.abs(truth-us))) -assert np.allclose(truth, us) +#assert np.allclose(truth, us) +print(np.allclose(truth, us)) truth = - mol.intor('int1e_ipnuc', comp=3) us = - intor1e(mol,'int1e_ipnuc', N, comp=3) print(np.max(np.abs(truth-us))) -assert np.allclose(truth, us) +#assert np.allclose(truth, us) +print(np.allclose(truth, us)) #mol.intor('int1e_iprinv', comp=3) truth = mol.intor('int1e_iprinv') us = intor1e(mol, "int1e_iprinv", N, 3) print(np.max(np.abs(truth-us))) -assert np.allclose(truth, us) +#assert np.allclose(truth, us) +print(np.allclose(truth, us)) def getints4c(intor_name, atm, bas, env, N, shls_slice=None, comp=1, - aosym='s1', ao_loc=None, cintopt=None, out=None): + aosym='s1', ao_loc=None, cintopt=None, out=None): print(intor_name) c_atm = atm.ctypes.data_as(ctypes.c_void_p) c_bas = bas.ctypes.data_as(ctypes.c_void_p) - c_env = env.ctypes.data_as(ctypes.c_void_p) natm = atm.shape[0] nbas = bas.shape[0] ao_loc = make_loc(bas, intor_name) @@ -127,6 +144,14 @@ def getints4c(intor_name, atm, bas, env, N, shls_slice=None, comp=1, fill = getattr(libcgto, 'GTOnr2e_fill_'+aosym) out = numpy.ndarray(shape, buffer=out) + # type + float32 = "#define dtype float" in open("_libcint.c", "r").read() + if float32: + out = out.astype(np.float32) + env = env.astype(np.float32) + + c_env = env.ctypes.data_as(ctypes.c_void_p) + cintopt = None prescreen = lib.c_null_ptr() drv(getattr(libcgto, intor_name), fill, prescreen, @@ -146,12 +171,14 @@ def intor(self, intor, N, comp=None, hermi=0, aosym='s1', out=None, shls_slice=N us = intor(mol, "int2e_sph", N, 1) print(np.max(np.abs(truth-us))) -assert np.allclose(truth, us ) +#assert np.allclose(truth, us ) +print(np.allclose(truth, us)) truth = mol.intor("int2e_ip1") us = intor(mol, "int2e_ip1_sph", N, 3) print(np.max(np.abs(truth-us))) -assert np.allclose(truth, us ) +#assert np.allclose(truth, us ) +print(np.allclose(truth, us)) print("PASSED") From 91f5ee25f5f98171f28a0a780059a70a94cfceb2 Mon Sep 17 00:00:00 2001 From: alexandermath Date: Fri, 29 Sep 2023 16:54:36 +0000 Subject: [PATCH 10/27] All one electron integrals passing for C++, IPU_model and IPU for H2 in STO3G. Errors are ~ 1e-7. --- pyscf_ipu/electron_repulsion/grad/_libcint.c | 793 ++++++++++++------ .../electron_repulsion/grad/cpp_libcint.sh | 6 +- pyscf_ipu/electron_repulsion/grad/libcint.py | 190 ++++- 3 files changed, 678 insertions(+), 311 deletions(-) diff --git a/pyscf_ipu/electron_repulsion/grad/_libcint.c b/pyscf_ipu/electron_repulsion/grad/_libcint.c index e09f438..1c7b6b3 100644 --- a/pyscf_ipu/electron_repulsion/grad/_libcint.c +++ b/pyscf_ipu/electron_repulsion/grad/_libcint.c @@ -1,50 +1,42 @@ // Copyright (c) 2023 Graphcore Ltd. All rights reserved. - #ifdef __cplusplus extern "C" { #endif - #include #include -#define dtype float +#ifdef __POPC__ +#else + #include +#endif + +#define dtype float +#define print false #define CINT_VERSION 6.0.0 #define CINT_SOVERSION @cint_SOVERSION - #ifdef I8 #include -#define FINT int64_t +#define FINT int//int #else -#define FINT int +#define FINT int//int #endif - #ifdef CACHE_SIZE_I8 #include -#define CACHE_SIZE_T int64_t +#define CACHE_SIZE_T int #else -#define CACHE_SIZE_T FINT +#define CACHE_SIZE_T int #endif - - #define PTR_EXPCUTOFF 0 - #define PTR_COMMON_ORIG 1 - #define PTR_RINV_ORIG 4 - #define PTR_RINV_ZETA 7 - - - #define PTR_RANGE_OMEGA 8 - #define PTR_F12_ZETA 9 - #define PTR_GTG_ZETA 10 #define NGRIDS 11 #define PTR_GRIDS 12 @@ -77,21 +69,6 @@ extern "C" { #define POS1 3 - - - - - - - - - - - - - - - #define POSXX 0 #define POSYX 1 #define POSZX 2 @@ -237,6 +214,21 @@ typedef struct { } CINTEnvVars; #endif +// using global variable instead of inside envs. +// fixes problem with inconsistency between IPU model and IPU. +//void (*f_gout)(dtype *gout, dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty); +// +int WHICH_INTEGRAL = -1; + +int INT1E_KIN = 0; +int INT1E_NUC = 1; +int INT1E_OVLP = 2; + +int INT1E_KIN_IP = 3; +int INT1E_NUC_IP = 4; +int INT1E_OVLP_IP = 5; + + FINT CINTlen_cart(const FINT l); FINT CINTlen_spinor(const FINT bas_id, const FINT *bas); @@ -247,6 +239,10 @@ FINT CINTcgto_cart(const FINT bas_id, const FINT *bas); FINT CINTcgto_spheric(const FINT bas_id, const FINT *bas); FINT CINTcgto_spinor(const FINT bas_id, const FINT *bas); +void CINTgout1e_int1e_kin(dtype *gout, dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty); + + + FINT CINTtot_pgto_spheric(const FINT *bas, const FINT nbas); FINT CINTtot_pgto_spinor(const FINT *bas, const FINT nbas); @@ -375,8 +371,7 @@ void CINTOpt_set_log_maxc(CINTOpt *opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env); void CINTOpt_setij(CINTOpt *opt, FINT *ng, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env); -void CINTOpt_non0coeff_byshell(FINT *sortedidx, FINT *non0ctr, dtype *ci, - FINT iprim, FINT ictr); +void CINTOpt_non0coeff_byshell(FINT *sortedidx, FINT *non0ctr, dtype *ci, FINT iprim, FINT ictr); void CINTOpt_set_non0coeff(CINTOpt *opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env); FINT CINTset_pairdata(PairData *pairdata, dtype *ai, dtype *aj, dtype *ri, dtype *rj, @@ -579,6 +574,9 @@ dtype CINTgto_norm(FINT n, dtype a); #define MALLOC_INSTACK(var, n) \ var = reinterpret_cast(new char[(n) * sizeof(*var)]); +#define MALLOC(type, var) \ + type var[128]; + #else #define MALLOC_INSTACK(var, n) \ var = (void *)(((uintptr_t)cache + 7) & (-(uintptr_t)8)); \ @@ -797,12 +795,35 @@ FINT c##NAME##_(dtype *out, FINT *shls, FINT *atm, FINT *natm, \ } \ *ctrsymb##empty = 0 -static void make_g1e_gout(dtype *gout, dtype *g, FINT *idx, - CINTEnvVars *envs, FINT empty, FINT int1e_type); +static void make_g1e_gout(dtype *gout, dtype *g, FINT *idx, CINTEnvVars *envs, FINT empty, FINT int1e_type); +void CINTOpt_non0coeff_byshell(FINT *sortedidx, FINT *non0ctr, dtype *ci, FINT iprim, FINT ictr) { + FINT ip, j, k, kp; + //FINT zeroidx[ictr]; + FINT zeroidx[100]; + for (ip = 0; ip < iprim; ip++) { + for (j = 0, k = 0, kp = 0; j < ictr; j++) { + if (ci[iprim*j+ip] != 0) { + sortedidx[k] = j; + k++; + } else { + zeroidx[kp] = j; + kp++; + } + } + + for (j = 0; j < kp; j++) { + sortedidx[k+j] = zeroidx[j]; + } + non0ctr[ip] = k; + sortedidx += ictr; + } +} + +FINT CINT1e_loop(dtype *gctr, CINTEnvVars *envs, dtype *cache, FINT int1e_type) { + if (print) printf("inside CINT1e_loop\n"); + //printf("inside CINT1e_loop\n"); -FINT CINT1e_loop(dtype *gctr, CINTEnvVars *envs, dtype *cache, FINT int1e_type) -{ FINT *shls = envs->shls; FINT *bas = envs->bas; dtype *env = envs->env; @@ -812,6 +833,7 @@ FINT CINT1e_loop(dtype *gctr, CINTEnvVars *envs, dtype *cache, FINT int1e_type) FINT j_ctr = envs->x_ctr[1]; FINT i_prim = bas(NPRIM_OF, i_sh); FINT j_prim = bas(NPRIM_OF, j_sh); + //printf("i_primt/j_prim, %d %d\n", i_prim, j_prim); dtype *ai = env + bas(PTR_EXP, i_sh); dtype *aj = env + bas(PTR_EXP, j_sh); dtype *ci = env + bas(PTR_COEFF, i_sh); @@ -819,51 +841,33 @@ FINT CINT1e_loop(dtype *gctr, CINTEnvVars *envs, dtype *cache, FINT int1e_type) FINT n_comp = envs->ncomp_e1 * envs->ncomp_tensor; dtype expcutoff = envs->expcutoff; - dtype *log_maxci, *log_maxcj; - PairData *pdata_base, *pdata_ij; - MALLOC_INSTACK(log_maxci, i_prim+j_prim); - MALLOC_INSTACK(pdata_base, i_prim*j_prim); + dtype *log_maxcj; + PairData *pdata_ij; + //MALLOC_INSTACK(log_maxci, i_prim+j_prim); + //MALLOC_INSTACK(pdata_base, i_prim*j_prim); + MALLOC(dtype, log_maxci); + MALLOC(PairData, pdata_base); log_maxcj = log_maxci + i_prim; - //#ifdef __cplusplus - //void CINTOpt_log_max_pgto_coeff(dtype *log_maxc, dtype *coeff, FINT nprim, FINT nctr); - /*FINT __i, __ip; - dtype maxc; - for (__ip = 0; __ip < i_prim; __ip++) { - maxc = 0; - for (__i = 0; __i < i_ctr; __i++) { - maxc = MAX(maxc, fabs(ci[__i*i_prim+__ip])); - } - log_maxci[__ip] = approx_log(maxc); - }*/ - - /*for (__ip = 0; __ip < j_prim; __ip++) { - maxc = 0; - for (__i = 0; __i < j_ctr; __i++) { - maxc = MAX(maxc, fabs(cj[__i*j_prim+__ip])); - } - log_maxcj[__ip] = approx_log(maxc); - }*/ - - //CINTOpt_log_max_pgto_coeff(log_maxcj, cj, j_prim, j_ctr); - - //#else - - //#endif - + //if (print) printf("before opt_log_max_pgto\n"); + //printf("before opt_log_max_pgto\n"); CINTOpt_log_max_pgto_coeff(log_maxci, ci, i_prim, i_ctr); CINTOpt_log_max_pgto_coeff(log_maxcj, cj, j_prim, j_ctr); - - - - + //if (print) printf("after\n"); + //printf("after\n"); if (CINTset_pairdata(pdata_base, ai, aj, envs->ri, envs->rj, log_maxci, log_maxcj, envs->li_ceil, envs->lj_ceil, i_prim, j_prim, SQUARE(envs->rirj), expcutoff, env)) { + printf("inside CINTset_pairdata\n"); return 0; } + else{ + //printf("Not isnide CINTset_pairdat\n"); + + } + //printf("after CINset\n"); dtype fac1i, fac1j, expij; FINT ip, jp; @@ -872,13 +876,17 @@ FINT CINT1e_loop(dtype *gctr, CINTEnvVars *envs, dtype *cache, FINT int1e_type) FINT *iempty = empty + 1; FINT *jempty = empty + 2; dtype *rij; - FINT *idx; - MALLOC_INSTACK(idx, envs->nf * 3); + //FINT *idx; + //MALLOC_INSTACK(idx, envs->nf * 3); + MALLOC(FINT, idx); CINTg1e_index_xyz(idx, envs); - FINT *non0ctri, *non0ctrj; FINT *non0idxi, *non0idxj; - MALLOC_INSTACK(non0ctri, i_prim+j_prim+i_prim*i_ctr+j_prim*j_ctr); + //FINT *non0ctri, *non0ctrj; + //MALLOC_INSTACK(non0ctri, i_prim+j_prim+i_prim*i_ctr+j_prim*j_ctr); + FINT *non0ctrj; + MALLOC(FINT, non0ctri); + non0ctrj = non0ctri + i_prim; non0idxi = non0ctrj + j_prim; non0idxj = non0idxi + i_prim*i_ctr; @@ -892,8 +900,10 @@ FINT CINT1e_loop(dtype *gctr, CINTEnvVars *envs, dtype *cache, FINT int1e_type) const FINT leni = envs->nf * i_ctr * n_comp; const FINT len0 = envs->nf * n_comp; const FINT len = leng + lenj + leni + len0; - dtype *g, *gout, *gctri, *gctrj; - MALLOC_INSTACK(g, len); + //dtype *g, *gout, *gctri, *gctrj; + //MALLOC_INSTACK(g, len); + dtype *gout, *gctri, *gctrj; + MALLOC(dtype, g); dtype *g1 = g + leng; if (n_comp == 1) { gctrj = gctr; @@ -918,6 +928,8 @@ FINT CINT1e_loop(dtype *gctr, CINTEnvVars *envs, dtype *cache, FINT int1e_type) dtype common_factor = envs->common_factor * CINTcommon_fac_sp(envs->i_l) * CINTcommon_fac_sp(envs->j_l); + + pdata_ij = pdata_base; for (jp = 0; jp < j_prim; jp++) { envs->aj[0] = aj[jp]; @@ -928,6 +940,7 @@ FINT CINT1e_loop(dtype *gctr, CINTEnvVars *envs, dtype *cache, FINT int1e_type) *iempty = 1; } for (ip = 0; ip < i_prim; ip++, pdata_ij++) { + //printf("[%d : %d]\n", jp, ip); if (pdata_ij->cceij > expcutoff) { continue; } @@ -943,17 +956,34 @@ FINT CINT1e_loop(dtype *gctr, CINTEnvVars *envs, dtype *cache, FINT int1e_type) fac1i = fac1j*expij; } envs->fac[0] = fac1i; - make_g1e_gout(gout, g, idx, envs, *gempty, int1e_type); + //printf("before gout\n"); + make_g1e_gout(gout, g, idx, envs, *gempty, int1e_type); PRIM2CTR0(i, gout, envs->nf*n_comp); + //printf("done iteration\n"); + + //for (int t = 0; t < 3; t++){ + // printf("%f ", gout[t]); + //} + //printf("\n"); + // all the same for ipnuc_sph here! } if (!*iempty) { PRIM2CTR0(j, gctri, envs->nf*i_ctr*n_comp); } } + //printf("ASDKLADKLAJDKLJSKDJASKLDJKLAJSDLKA\n"); + if (n_comp > 1 && !*jempty) { + //printf("!!!!!!!!doing transpose!!!!!!!!!!\n"); CINTdmat_transpose(gctr, gctrj, envs->nf*nc, n_comp); } + else { + //printf("NOT DOING TRANSPOSE\n"); + } + + //printf("\n"); + return !*jempty; } @@ -983,26 +1013,42 @@ CACHE_SIZE_T int1e_cache_size(CINTEnvVars *envs) CACHE_SIZE_T CINT1e_drv(dtype *out, FINT *dims, CINTEnvVars *envs, dtype *cache, void (*f_c2s)(dtype *opij, dtype *gctr, FINT *dims, CINTEnvVars *envs, dtype *cache), FINT int1e_type) { - if (out == NULL) { - return int1e_cache_size(envs); - } + if (print) printf("inside CINT1e_drv\n"); + + /*if (out == NULL) {// + printf("out null\n"); + //return 128; //int1e_cache_size(envs); + }*/ FINT *x_ctr = envs->x_ctr; FINT nc = envs->nf * x_ctr[0] * x_ctr[1]; FINT n_comp = envs->ncomp_e1 * envs->ncomp_tensor; - dtype *stack = NULL; - if (cache == NULL) { - size_t cache_size = int1e_cache_size(envs); + //dtype *stack = NULL; + MALLOC(dtype, stack); + /*if (cache == NULL) { + size_t cache_size = 128;//int1e_cache_size(envs); #ifdef __cplusplus - stack = new dtype[10000]; + //stack = new dtype[10000]; #else stack = malloc(sizeof(dtype)*cache_size); #endif cache = stack; - } - dtype *gctr; - MALLOC_INSTACK(gctr, nc*n_comp); + }*/ + //dtype *gctr; + //MALLOC_INSTACK(gctr, nc*n_comp); + MALLOC(dtype, gctr); + if (print) printf("before CINt1e_loop\n"); FINT has_value = CINT1e_loop(gctr, envs, cache, int1e_type); + if (print) printf("after CINT1e_loop\n"); + + + /*printf("\t"); + for (int i = 0; i < 12; i++){ + printf("%f ", gctr[i]); + } + printf("\n");*/ + + FINT counts[4]; if (dims == NULL) { @@ -1019,6 +1065,7 @@ CACHE_SIZE_T CINT1e_drv(dtype *out, FINT *dims, CINTEnvVars *envs, counts[3] = 1; FINT nout = dims[0] * dims[1]; FINT n; + if (print) printf("before c2s_dset0\n"); if (has_value) { for (n = 0; n < n_comp; n++) { (*f_c2s)(out+nout*n, gctr+nc*n, dims, envs, cache); @@ -1029,16 +1076,20 @@ CACHE_SIZE_T CINT1e_drv(dtype *out, FINT *dims, CINTEnvVars *envs, } } - if (stack != NULL) { + + + /*if (stack != NULL) { //free(stack); - } + }*/ + if (print) printf("return cint1e_drv\n"); return has_value; } CACHE_SIZE_T CINT1e_spinor_drv(dtype *out, FINT *dims, CINTEnvVars *envs, dtype *cache, void (*f_c2s)(dtype *opij, dtype *gctr, FINT *dims, CINTEnvVars *envs, dtype *cache), FINT int1e_type) { + return 0; // todo if (out == NULL) { return int1e_cache_size(envs); } @@ -1085,27 +1136,6 @@ CACHE_SIZE_T CINT1e_spinor_drv(dtype *out, FINT *dims, CINTEnvVars *envs, return has_value; } -static void make_g1e_gout(dtype *gout, dtype *g, FINT *idx, - CINTEnvVars *envs, FINT empty, FINT int1e_type) -{ - FINT ia; - switch (int1e_type) { - case 0: - CINTg1e_ovlp(g, envs); - (*envs->f_gout)(gout, g, idx, envs, empty); - break; - case 1: - CINTg1e_nuc(g, envs, -1); - (*envs->f_gout)(gout, g, idx, envs, empty); - break; - case 2: - for (ia = 0; ia < envs->natm; ia++) { - CINTg1e_nuc(g, envs, ia); - (*envs->f_gout)(gout, g, idx, envs, (empty && ia == 0)); - } - break; - } -} void CINTgout1e(dtype *gout, dtype *g, FINT *idx, CINTEnvVars *envs, FINT empty) { @@ -1164,6 +1194,8 @@ void CINTgout1e_nuc(dtype *gout, dtype *g, FINT *idx, CINTEnvVars *envs, FINT em CACHE_SIZE_T int1e_ovlp_sph(dtype *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { + + WHICH_INTEGRAL = INT1E_OVLP; FINT ng[] = {0, 0, 0, 0, 0, 1, 1, 1}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); @@ -1212,6 +1244,7 @@ void int1e_ovlp_optimizer(CINTOpt **opt, FINT *atm, FINT natm, CACHE_SIZE_T int1e_nuc_sph(dtype *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { + WHICH_INTEGRAL = INT1E_NUC; FINT ng[] = {0, 0, 0, 0, 0, 1, 0, 1}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); @@ -1438,34 +1471,56 @@ CACHE_SIZE_T CINT2c2e_spinor_drv(dtype *out, FINT *dims, CINTEnvVars *envs, CINT void CINTgout1e_int1e_kin(dtype *gout, dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { -FINT nf = envs->nf; -FINT ix, iy, iz, n; -dtype *g0 = g; -dtype *g1 = g0 + envs->g_size * 3; -dtype *g2 = g1 + envs->g_size * 3; -dtype *g3 = g2 + envs->g_size * 3; -dtype s[9]; -G1E_D_J(g1, g0, envs->i_l+0, envs->j_l+0, 0); -G1E_D_J(g2, g0, envs->i_l+0, envs->j_l+1, 0); -G1E_D_J(g3, g2, envs->i_l+0, envs->j_l+0, 0); -for (n = 0; n < nf; n++) { -ix = idx[0+n*3]; -iy = idx[1+n*3]; -iz = idx[2+n*3]; -s[0] = + g3[ix+0]*g0[iy+0]*g0[iz+0]; -s[1] = + g2[ix+0]*g1[iy+0]*g0[iz+0]; -s[2] = + g2[ix+0]*g0[iy+0]*g1[iz+0]; -s[3] = + g1[ix+0]*g2[iy+0]*g0[iz+0]; -s[4] = + g0[ix+0]*g3[iy+0]*g0[iz+0]; -s[5] = + g0[ix+0]*g2[iy+0]*g1[iz+0]; -s[6] = + g1[ix+0]*g0[iy+0]*g2[iz+0]; -s[7] = + g0[ix+0]*g1[iy+0]*g2[iz+0]; -s[8] = + g0[ix+0]*g0[iy+0]*g3[iz+0]; -if (gout_empty) { -gout[n*1+0] = - s[0] - s[4] - s[8]; -} else { -gout[n*1+0] += - s[0] - s[4] - s[8]; -}}} + if (print) printf("inside fgout\n"); + if (print) printf("envs-> nf %d\n", envs->nf); + //printf("inside fgout\n"); + FINT nf = envs->nf; + //printf("a\n"); + if (print) printf("got nf\n"); + FINT ix, iy, iz, n; + if (print) printf("engs->g-size, %d", envs->g_size); + //printf("a\n"); + dtype *g0 = g; + dtype *g1 = g0 + envs->g_size * 3; + dtype *g2 = g1 + envs->g_size * 3; + dtype *g3 = g2 + envs->g_size * 3; + dtype s[9]; + //printf("a\n"); + if (print) printf("before g1e_d_j\n"); + G1E_D_J(g1, g0, envs->i_l+0, envs->j_l+0, 0); + G1E_D_J(g2, g0, envs->i_l+0, envs->j_l+1, 0); + G1E_D_J(g3, g2, envs->i_l+0, envs->j_l+0, 0); + + //CINTnabla1j_1e(f, g, li, lj, lk, envs) + //CINTnabla1j_1e(g1, g0, envs->i_l+0, envs->j_l+0, 0, envs); + ///CINTnabla1j_1e(g2, g0, envs->i_l+0, envs->j_l+1, 0, envs); + //CINTnabla1j_1e(g3, g2, envs->i_l+0, envs->j_l+0, 0, envs); + + if (print) printf("for loop\n"); + + for (n = 0; n < nf; n++) { + ix = idx[0+n*3]; + iy = idx[1+n*3]; + iz = idx[2+n*3]; + s[0] = + g3[ix+0]*g0[iy+0]*g0[iz+0]; + s[1] = + g2[ix+0]*g1[iy+0]*g0[iz+0]; + s[2] = + g2[ix+0]*g0[iy+0]*g1[iz+0]; + s[3] = + g1[ix+0]*g2[iy+0]*g0[iz+0]; + s[4] = + g0[ix+0]*g3[iy+0]*g0[iz+0]; + s[5] = + g0[ix+0]*g2[iy+0]*g1[iz+0]; + s[6] = + g1[ix+0]*g0[iy+0]*g2[iz+0]; + s[7] = + g0[ix+0]*g1[iy+0]*g2[iz+0]; + s[8] = + g0[ix+0]*g0[iy+0]*g3[iz+0]; + + if (gout_empty) { + gout[n*1+0] = - s[0] - s[4] - s[8]; + } else { + gout[n*1+0] += - s[0] - s[4] - s[8]; + } + } + if (print) printf("done fgout\n"); +} + void int1e_kin_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 1}; CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); @@ -1483,18 +1538,32 @@ envs.f_gout = &CINTgout1e_int1e_kin; envs.common_factor *= 0.5; return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 0); } -CACHE_SIZE_T int1e_kin_sph(dtype *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { -FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 1}; -CINTEnvVars envs; -CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -#ifdef __cplusplus -envs.f_gout = (void (*)(...))&CINTgout1e_int1e_kin; -#else -envs.f_gout = &CINTgout1e_int1e_kin; -#endif -envs.common_factor *= 0.5; -return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 0); +CACHE_SIZE_T int1e_kin_sph(dtype *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, +CINTOpt *opt, dtype *cache) { + + WHICH_INTEGRAL = INT1E_KIN; + if (print) printf("int1e_kin_sph>\n"); + //printf("shls %d %d \n", shls[0], shls[1]); + //int shls[] = {0, 0}; + FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 1}; + CINTEnvVars envs; + CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); + if (print) printf("int1e_kin_sph> post init env\n"); + + #ifdef __cplusplus + if (print) printf("before gout\n"); + envs.f_gout = (void (*)(...))&CINTgout1e_int1e_kin; + //f_gout = CINTgout1e_int1e_kin; + + if (print) printf("after gout \n"); + #else + envs.f_gout = &CINTgout1e_int1e_kin; + #endif + + if (print) printf("\n\n\ncommon_factor %f\n\n\n", envs.common_factor); + envs.common_factor *= 0.5; + if (print) printf("Calling cint1e_drv\n"); + return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 0); } CACHE_SIZE_T int1e_kin_spinor(dtype *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { @@ -2030,6 +2099,7 @@ if (dims == NULL) { dims = counts; } nout = dims[0] * dims[1]; for (i = 0; i < envs.ncomp_e1 * envs.ncomp_tensor; i++) { c2s_dset0(out+nout*i, dims, counts); } + return 0; } return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 1); } @@ -5253,6 +5323,8 @@ return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 0); */ CACHE_SIZE_T int1e_ipovlp_sph(dtype *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { + + WHICH_INTEGRAL = INT1E_OVLP_IP; FINT ng[] = {1, 0, 0, 0, 1, 1, 1, 3}; CINTEnvVars envs; CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); @@ -5328,7 +5400,8 @@ return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 0); ALL_CINT1E(int1e_ovlpip) ALL_CINT1E_FORTRAN_(int1e_ovlpip) -*/void CINTgout1e_int1e_ipkin(dtype *gout, dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +*/ +void CINTgout1e_int1e_ipkin(dtype *gout, dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { FINT nf = envs->nf; FINT ix, iy, iz, n; dtype *g0 = g; @@ -5386,7 +5459,8 @@ gout[n*3+2] = - s[18] - s[22] - s[26]; gout[n*3+0] += - s[0] - s[4] - s[8]; gout[n*3+1] += - s[9] - s[13] - s[17]; gout[n*3+2] += - s[18] - s[22] - s[26]; -}}}/* +}}} +/* void int1e_ipkin_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { FINT ng[] = {1, 2, 0, 0, 3, 1, 1, 3}; CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); @@ -5400,19 +5474,21 @@ envs.f_gout = &CINTgout1e_int1e_ipkin; envs.common_factor *= 0.5; return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 0); } -*/CACHE_SIZE_T int1e_ipkin_sph(dtype *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { -FINT ng[] = {1, 2, 0, 0, 3, 1, 1, 3}; -CINTEnvVars envs; -CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -#ifdef __cplusplus -envs.f_gout = (void (*)(...))&CINTgout1e_int1e_ipkin; -#else -envs.f_gout = &CINTgout1e_int1e_ipkin; -#endif -envs.common_factor *= 0.5; -return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 0); +*/ +CACHE_SIZE_T int1e_ipkin_sph(dtype *out, FINT *dims, FINT *shls, + FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { + WHICH_INTEGRAL = INT1E_KIN_IP; + FINT ng[] = {1, 2, 0, 0, 3, 1, 1, 3}; + CINTEnvVars envs; + CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); + + #ifdef __cplusplus + envs.f_gout = (void (*)(...))&CINTgout1e_int1e_ipkin; + #else + envs.f_gout = &CINTgout1e_int1e_ipkin; + #endif + envs.common_factor *= 0.5; + return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 0); } /* CACHE_SIZE_T int1e_ipkin_spinor(dtype *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { @@ -5558,17 +5634,24 @@ CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); envs.f_gout = &CINTgout1e_int1e_ipnuc; return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 2); } -*/CACHE_SIZE_T int1e_ipnuc_sph(dtype *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { -FINT ng[] = {1, 0, 0, 0, 1, 1, 0, 3}; -CINTEnvVars envs; -CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -#ifdef __cplusplus -envs.f_gout = (void (*)(...))&CINTgout1e_int1e_ipnuc; -#else -envs.f_gout = &CINTgout1e_int1e_ipnuc; -#endif -return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 2); +*/ +CACHE_SIZE_T int1e_ipnuc_sph(dtype *out, FINT *dims, FINT *shls, + FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { + + //printf("int1e_ipnuc_sph\n"); + + //int ish= shls[0]; + //int jsh = shls[1]; + //printf("ish,jsh %d %d", ish, jsh); + //FINT i_prim = bas(NPRIM_OF, ish); + //FINT j_prim = bas(NPRIM_OF, jsh); + //printf("i_primt/j_prim, %d %d\n", i_prim, j_prim); + + WHICH_INTEGRAL = INT1E_NUC_IP; + FINT ng[] = {1, 0, 0, 0, 1, 1, 0, 3}; + CINTEnvVars envs; + CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); + return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 2); }/* CACHE_SIZE_T int1e_ipnuc_spinor(dtype *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { @@ -8050,6 +8133,7 @@ void CINTOpt_log_max_pgto_coeff(dtype *log_maxc, dtype *coeff, FINT nprim, FINT void CINTOpt_set_log_maxc(CINTOpt *opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { + return; FINT i, iprim, ictr; dtype *ci; size_t tot_prim = 0; @@ -8061,8 +8145,10 @@ void CINTOpt_set_log_maxc(CINTOpt *opt, FINT *atm, FINT natm, } #ifdef __cplusplus - opt->log_max_coeff = new dtype*[1024]; - dtype *plog_maxc = new dtype[1024]; + //opt->log_max_coeff = new dtype*[1024]; + //dtype *plog_maxc = new dtype[1024]; + opt->log_max_coeff = new dtype*[128]; + dtype *plog_maxc = new dtype[128]; #else opt->log_max_coeff = malloc(sizeof(dtype *) * MAX(nbas, 1)); dtype *plog_maxc = malloc(sizeof(dtype) * tot_prim); @@ -8087,14 +8173,12 @@ FINT CINTset_pairdata(PairData *pairdata, dtype *ai, dtype *aj, dtype *ri, dtype FINT ip, jp, n; dtype aij, eij, cceij, wj; - - - - - aij = ai[iprim-1] + aj[jprim-1]; dtype log_rr_ij = 1.7 - 1.5 * approx_log(aij); int lij = li_ceil + lj_ceil; + + //printf("before first if\n"); + if (lij > 0) { dtype dist_ij = sqrt(rr_ij); dtype omega = env[PTR_RANGE_OMEGA]; @@ -8110,6 +8194,7 @@ FINT CINTset_pairdata(PairData *pairdata, dtype *ai, dtype *aj, dtype *ri, dtype PairData *pdata; FINT empty = 1; + //printf("before for loop %d %d\n", jprim, iprim); for (n = 0, jp = 0; jp < jprim; jp++) { for (ip = 0; ip < iprim; ip++, n++) { aij = 1/(ai[ip] + aj[jp]); @@ -8117,7 +8202,10 @@ FINT CINTset_pairdata(PairData *pairdata, dtype *ai, dtype *aj, dtype *ri, dtype cceij = eij - log_rr_ij - log_maxci[ip] - log_maxcj[jp]; pdata = pairdata + n; pdata->cceij = cceij; - if (cceij < expcutoff) { + //printf("%f\n", cceij) ; + //printf("%f\n", expcutoff) ; + //printf("%f < %f \n", cceij, expcutoff); + if (cceij < (float)expcutoff) { empty = 0; wj = aj[jp] * aij; pdata->rij[0] = ri[0] + wj * (rj[0]-ri[0]); @@ -8138,6 +8226,7 @@ FINT CINTset_pairdata(PairData *pairdata, dtype *ai, dtype *aj, dtype *ri, dtype void CINTOpt_setij(CINTOpt *opt, FINT *ng, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { + return; FINT i, j, ip, jp; FINT iprim, jprim, li, lj; dtype *ai, *aj, *ri, *rj; @@ -8162,8 +8251,8 @@ void CINTOpt_setij(CINTOpt *opt, FINT *ng, return; } #ifdef __cplusplus - opt->pairdata = new PairData*[1024]; - PairData *pdata = new PairData[1024]; + opt->pairdata = new PairData*[128]; + PairData *pdata = new PairData[128]; #else opt->pairdata = malloc(sizeof(PairData *) * MAX(nbas * nbas, 1)); PairData *pdata = malloc(sizeof(PairData) * tot_prim * tot_prim); @@ -8233,33 +8322,12 @@ void CINTdel_pairdata_optimizer(CINTOpt *cintopt) } } -void CINTOpt_non0coeff_byshell(FINT *sortedidx, FINT *non0ctr, dtype *ci, - FINT iprim, FINT ictr) -{ - FINT ip, j, k, kp; - FINT zeroidx[ictr]; - for (ip = 0; ip < iprim; ip++) { - for (j = 0, k = 0, kp = 0; j < ictr; j++) { - if (ci[iprim*j+ip] != 0) { - sortedidx[k] = j; - k++; - } else { - zeroidx[kp] = j; - kp++; - } - } - for (j = 0; j < kp; j++) { - sortedidx[k+j] = zeroidx[j]; - } - non0ctr[ip] = k; - sortedidx += ictr; - } -} void CINTOpt_set_non0coeff(CINTOpt *opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { + return; FINT i, iprim, ictr; dtype *ci; size_t tot_prim = 0; @@ -8273,10 +8341,10 @@ void CINTOpt_set_non0coeff(CINTOpt *opt, FINT *atm, FINT natm, } #ifdef __cplusplus - opt->non0ctr = new FINT*[1024]; - opt->sortedidx = new FINT*[1024]; - FINT *pnon0ctr = new FINT[1024]; - FINT *psortedidx = new FINT[1024]; + opt->non0ctr = new FINT*[128]; + opt->sortedidx = new FINT*[128]; + FINT *pnon0ctr = new FINT[128]; + FINT *psortedidx = new FINT[128]; #else opt->non0ctr = malloc(sizeof(FINT *) * MAX(nbas, 1)); opt->sortedidx = malloc(sizeof(FINT *) * MAX(nbas, 1)); @@ -8342,25 +8410,23 @@ void fmt1_qerfc_like(__float128 *f, __float128 t, __float128 lower, int m); #define fmt1_qerfc_like fmt1_lerfc_like #endif - - - - #define EXPCUTOFF_SR 40 -void CINTinit_int1e_EnvVars(CINTEnvVars *envs, FINT *ng, FINT *shls, + +void CINTinit_int1e_EnvVars(CINTEnvVars *envs, + FINT *ng, FINT *shls, FINT *atm, FINT natm, - FINT *bas, FINT nbas, dtype *env) -{ + FINT *bas, FINT nbas, dtype *env) { + // FIXME envs->natm = natm; envs->nbas = nbas; - envs->atm = atm; - envs->bas = bas; - envs->env = env; + envs->atm = atm; + envs->bas = bas; + envs->env = env; envs->shls = shls; - const FINT i_sh = shls[0]; - const FINT j_sh = shls[1]; + const FINT i_sh = (const int)shls[0]; + const FINT j_sh = (const int)shls[1]; envs->i_l = bas(ANG_OF, i_sh); envs->j_l = bas(ANG_OF, j_sh); envs->x_ctr[0] = bas(NCTR_OF, i_sh); @@ -8368,6 +8434,7 @@ void CINTinit_int1e_EnvVars(CINTEnvVars *envs, FINT *ng, FINT *shls, envs->nfi = (envs->i_l+1)*(envs->i_l+2)/2; envs->nfj = (envs->j_l+1)*(envs->j_l+2)/2; envs->nf = envs->nfi * envs->nfj; + if (print) printf("envs-> nf %d\n\n\n", envs->nf); envs->common_factor = 1; if (env[PTR_EXPCUTOFF] == 0) { envs->expcutoff = EXPCUTOFF; @@ -8377,9 +8444,35 @@ void CINTinit_int1e_EnvVars(CINTEnvVars *envs, FINT *ng, FINT *shls, envs->li_ceil = envs->i_l + ng[IINC]; envs->lj_ceil = envs->j_l + ng[JINC]; + + //#define bas(SLOT,I) bas[BAS_SLOTS * (I) + (SLOT)] + //#define atm(SLOT,I) atm[ATM_SLOTS * (I) + (SLOT)] + envs->ri = env + atm(PTR_COORD, bas(ATOM_OF, i_sh)); envs->rj = env + atm(PTR_COORD, bas(ATOM_OF, j_sh)); + //envs->ri = env + atm(PTR_COORD, bas(ATOM_OF, i_sh)); + //envs->ri = env + atm(PTR_COORD, bas[BAS_SLOTS*i_sh + ATOM_OF]); + //printf("before computing ri,rj\n"); + //envs->ri = env + atm[ATM_SLOTS * bas[BAS_SLOTS*i_sh + ATOM_OF] + PTR_COORD]; + //envs->ri = env + atm[ATM_SLOTS * bas[BAS_SLOTS*i_sh ] + PTR_COORD]; + //envs->ri = env + atm[ATM_SLOTS * bas[0] + PTR_COORD]; + //envs->rj = env + atm(PTR_COORD, bat[BAS_SLOTS*j_sh + ATOM_OF]); + //envs->rj = env + atm[ATM_SLOTS * bas[BAS_SLOTS*j_sh + ATOM_OF] + PTR_COORD]; + //printf("after comptuing ri,rj\n"); + //envs->rj = env + atm[ATM_SLOTS * bas[BAS_SLOTS*j_sh ] + PTR_COORD]; + //envs->rj = env + atm[ATM_SLOTS * bas[0] + PTR_COORD]; + + //printf("%d %d %d %d\n", i_sh, j_sh, bas[BAS_SLOTS*i_sh + ATOM_OF] , bas[BAS_SLOTS*i_sh + ATOM_OF] ); + //printf("%d %d %d %d\n", i_sh, j_sh, bas[BAS_SLOTS*i_sh + ATOM_OF] , bas[BAS_SLOTS*i_sh + ATOM_OF] ); + //printf("%d %d %d %d\n", i_sh, j_sh, atm[ATM_SLOTS * bas[BAS_SLOTS*i_sh + ATOM_OF] + PTR_COORD], atm[ATM_SLOTS * bas[BAS_SLOTS*i_sh + ATOM_OF] + PTR_COORD]); + + //printf("%f %f %f\n", envs->ri[0], envs->ri[1], envs->ri[2]); + //printf("%f %f %f\n", envs->rj[0], envs->rj[1], envs->rj[2]); + //printf("%f %f %f\n", envs->ri[0]-envs->rj[0], envs->ri[1]-envs->rj[1], envs->ri[2]-envs->rj[2]); + + //envs->rj = env + atm(PTR_COORD, bas(ATOM_OF, j_sh)); + envs->gbits = ng[GSHIFT]; envs->ncomp_e1 = ng[POS_E1]; envs->ncomp_tensor = ng[TENSOR]; @@ -8389,28 +8482,34 @@ void CINTinit_int1e_EnvVars(CINTEnvVars *envs, FINT *ng, FINT *shls, envs->nrys_roots = (envs->li_ceil + envs->lj_ceil)/2 + 1; } + if (print) printf("init env bfore rirj \n"); FINT dli, dlj; FINT ibase = envs->li_ceil > envs->lj_ceil; if (ibase) { dli = envs->li_ceil + envs->lj_ceil + 1; dlj = envs->lj_ceil + 1; + //envs->rirj[0] = envs->ri[0];//- envs->rj[0]; // + //envs->rirj[1] = envs->ri[1];// - envs->rj[1]; envs->rirj[0] = envs->ri[0] - envs->rj[0]; envs->rirj[1] = envs->ri[1] - envs->rj[1]; envs->rirj[2] = envs->ri[2] - envs->rj[2]; - } else { + } + else { dli = envs->li_ceil + 1; dlj = envs->li_ceil + envs->lj_ceil + 1; - envs->rirj[0] = envs->rj[0] - envs->ri[0]; + envs->rirj[0] = envs->rj[0] - envs->ri[0];//envs->rj[0] - envs->ri[0]; envs->rirj[1] = envs->rj[1] - envs->ri[1]; envs->rirj[2] = envs->rj[2] - envs->ri[2]; } + if (print) printf("init env post rirj \n"); envs->g_stride_i = envs->nrys_roots; envs->g_stride_j = envs->nrys_roots * dli; envs->g_size = envs->nrys_roots * dli * dlj; envs->g_stride_k = envs->g_size; envs->g_stride_l = envs->g_size; + return; - assert(i_sh < SHLS_MAX); + /*assert(i_sh < SHLS_MAX); assert(j_sh < SHLS_MAX); assert(envs->i_l < ANG_MAX); assert(envs->j_l < ANG_MAX); @@ -8418,7 +8517,7 @@ void CINTinit_int1e_EnvVars(CINTEnvVars *envs, FINT *ng, FINT *shls, assert(bas(ATOM_OF,j_sh) >= 0); assert(bas(ATOM_OF,i_sh) < natm); assert(bas(ATOM_OF,j_sh) < natm); - assert(envs->nrys_roots < MXRYSROOTS); + assert(envs->nrys_roots < MXRYSROOTS);*/ } void CINTg1e_index_xyz(FINT *idx, CINTEnvVars *envs) @@ -8458,6 +8557,7 @@ void CINTg1e_index_xyz(FINT *idx, CINTEnvVars *envs) FINT CINTg1e_ovlp(dtype *g, CINTEnvVars *envs) { + if (print) printf("ovlp\n"); dtype *gx = g; dtype *gy = g + envs->g_size; dtype *gz = g + envs->g_size * 2; @@ -8514,6 +8614,7 @@ FINT CINTg1e_ovlp(dtype *g, CINTEnvVars *envs) gz[n] = gz[n+di-dj] + rirj[2] * gz[n-dj]; } } + if (print) printf("end ovlp\n"); return 1; } @@ -8681,8 +8782,8 @@ void CINTnabla1i_1e(dtype *f, dtype *g, } void CINTnabla1j_1e(dtype *f, dtype *g, - FINT li, FINT lj, FINT lk, CINTEnvVars *envs) -{ + FINT li, FINT lj, FINT lk, CINTEnvVars *envs) { + if (print) printf("inside GINT1nable_1j_e1\n"); const FINT dj = envs->g_stride_j; const FINT dk = envs->g_stride_k; const dtype aj2 = -2 * envs->aj[0]; @@ -8712,6 +8813,7 @@ void CINTnabla1j_1e(dtype *f, dtype *g, } } } + if (print) printf("done nabla\n"); } @@ -8906,10 +9008,6 @@ dtype CINTcommon_fac_sp(FINT l) } \ *ctrsymb##empty = 0 -static void make_g1e_gout(dtype *gout, dtype *g, FINT *idx, - CINTEnvVars *envs, FINT empty, FINT int1e_type); - - @@ -8961,7 +9059,8 @@ void CINTdmat_transpose(dtype *a_t, dtype *a, FINT m, FINT n) FINT i, j, k; for (j = 0; j < n-3; j+=4) { -#pragma GCC ivdep +//#pragma GCC ivdep + for (i = 0; i < m; i++) { a_t[(j+0)*m+i] = a[i*n+j+0]; a_t[(j+1)*m+i] = a[i*n+j+1]; @@ -8970,28 +9069,30 @@ void CINTdmat_transpose(dtype *a_t, dtype *a, FINT m, FINT n) } } + //printf("n-j: %d\n", n-j); + switch (n-j) { - case 1: -#pragma GCC ivdep - for (i = 0; i < m; i++) { - a_t[j*m+i] = a[i*n+j]; - } - break; - case 2: -#pragma GCC ivdep - for (i = 0; i < m; i++) { - a_t[(j+0)*m+i] = a[i*n+j+0]; - a_t[(j+1)*m+i] = a[i*n+j+1]; - } - break; - case 3: -#pragma GCC ivdep - for (i = 0; i < m; i++) { - a_t[(j+0)*m+i] = a[i*n+j+0]; - a_t[(j+1)*m+i] = a[i*n+j+1]; - a_t[(j+2)*m+i] = a[i*n+j+2]; - } - break; + case 1: + //#pragma GCC ivdep + for (i = 0; i < m; i++) { + a_t[j*m+i] = a[i*n+j]; + } + break; + case 2: + //#pragma GCC ivdep + for (i = 0; i < m; i++) { + a_t[(j+0)*m+i] = a[i*n+j+0]; + a_t[(j+1)*m+i] = a[i*n+j+1]; + } + break; + case 3: + //#pragma GCC ivdep + for (i = 0; i < m; i++) { + a_t[(j+0)*m+i] = a[i*n+j+0]; + a_t[(j+1)*m+i] = a[i*n+j+1]; + a_t[(j+2)*m+i] = a[i*n+j+2]; + } + break; } } @@ -13994,9 +14095,11 @@ void c2s_sph_1e(dtype *opij, dtype *gctr, FINT *dims, FINT nf = envs->nf; FINT ic, jc; FINT buflen = nfi*dj; - dtype *buf1, *buf2; - MALLOC_INSTACK(buf1, buflen); - MALLOC_INSTACK(buf2, buflen); + //dtype *buf1, *buf2; + //MALLOC_INSTACK(buf1, buflen); + //MALLOC_INSTACK(buf2, buflen); + MALLOC(dtype, buf1); + MALLOC(dtype, buf2); dtype *pij; dtype *tmp1; @@ -14014,6 +14117,7 @@ void c2s_sph_1e(dtype *opij, dtype *gctr, FINT *dims, void c2s_sf_1e(dtype *opij, dtype *gctr, FINT *dims, CINTEnvVars *envs, dtype *cache) { + return; // TODO; FINT *shls = envs->shls; FINT *bas = envs->bas; FINT i_sh = shls[0]; @@ -14051,6 +14155,7 @@ void c2s_sf_1e(dtype *opij, dtype *gctr, FINT *dims, void c2s_sf_1ei(dtype *opij, dtype *gctr, FINT *dims, CINTEnvVars *envs, dtype *cache) { + return; FINT *shls = envs->shls; FINT *bas = envs->bas; FINT i_sh = shls[0]; @@ -14089,6 +14194,7 @@ void c2s_sf_1ei(dtype *opij, dtype *gctr, FINT *dims, void c2s_si_1e(dtype *opij, dtype *gctr, FINT *dims, CINTEnvVars *envs, dtype *cache) { + return; FINT *shls = envs->shls; FINT *bas = envs->bas; FINT i_sh = shls[0]; @@ -14161,6 +14267,7 @@ void c2s_si_1ei(dtype *opij, dtype *gctr, FINT *dims, dtype *gc_z = gc_y + nf * i_ctr * j_ctr; dtype *gc_1 = gc_z + nf * i_ctr * j_ctr; dtype *tmp1R, *tmp1I, *tmp2R, *tmp2I; + return; MALLOC_INSTACK(tmp1R, di*nf2j); MALLOC_INSTACK(tmp1I, di*nf2j); MALLOC_INSTACK(tmp2R, di*dj); @@ -14199,6 +14306,7 @@ void c2s_sph_1e_grids(dtype *out, dtype *gctr, FINT *dims, FINT bgrids, bgrids_di, bgrids_nfi; FINT buflen = GRID_BLKSIZE * nfi * dj; dtype *buf1, *buf2; + return; MALLOC_ALIGN8_INSTACK(buf1, buflen); MALLOC_ALIGN8_INSTACK(buf2, buflen); dtype *pij; @@ -14276,6 +14384,7 @@ void c2s_sf_1e_grids(dtype *out, dtype *gctr, FINT *dims, FINT bgrids, bgrids_di; FINT buflen = GRID_BLKSIZE * di * nf2j; dtype *tmp1R, *tmp1I, *tmp2R, *tmp2I; + return; MALLOC_ALIGN8_INSTACK(tmp1R, buflen); MALLOC_ALIGN8_INSTACK(tmp1I, buflen); MALLOC_ALIGN8_INSTACK(tmp2R, buflen); @@ -14323,6 +14432,7 @@ void c2s_sf_1e_gridsi(dtype *out, dtype *gctr, FINT *dims, FINT bgrids, bgrids_di; FINT buflen = GRID_BLKSIZE * di * nf2j; dtype *tmp1R, *tmp1I, *tmp2R, *tmp2I; + return; MALLOC_ALIGN8_INSTACK(tmp1R, buflen); MALLOC_ALIGN8_INSTACK(tmp1I, buflen); MALLOC_ALIGN8_INSTACK(tmp2R, buflen); @@ -14375,6 +14485,7 @@ void c2s_si_1e_grids(dtype *out, dtype *gctr, FINT *dims, dtype *gc_1 = gc_z + ngrids * nf * i_ctr * j_ctr; FINT buflen = GRID_BLKSIZE * di * nf2j; dtype *tmp1R, *tmp1I, *tmp2R, *tmp2I; + return; MALLOC_ALIGN8_INSTACK(tmp1R, buflen); MALLOC_ALIGN8_INSTACK(tmp1I, buflen); MALLOC_ALIGN8_INSTACK(tmp2R, buflen); @@ -14431,6 +14542,7 @@ void c2s_si_1e_gridsi(dtype *out, dtype *gctr, FINT *dims, dtype *gc_1 = gc_z + ngrids * nf * i_ctr * j_ctr; FINT buflen = GRID_BLKSIZE * di * nf2j; dtype *tmp1R, *tmp1I, *tmp2R, *tmp2I; + return; MALLOC_ALIGN8_INSTACK(tmp1R, buflen); MALLOC_ALIGN8_INSTACK(tmp1I, buflen); MALLOC_ALIGN8_INSTACK(tmp2R, buflen); @@ -14459,6 +14571,7 @@ void c2s_si_1e_gridsi(dtype *out, dtype *gctr, FINT *dims, void c2s_sph_2e1(dtype *out, dtype *gctr, FINT *dims, CINTEnvVars *envs, dtype *cache) { + return; FINT i_l = envs->i_l; FINT j_l = envs->j_l; FINT k_l = envs->k_l; @@ -14539,6 +14652,7 @@ void c2s_sf_2e1(dtype *opij, dtype *gctr, FINT *dims, FINT i; FINT buflen = di * nfk * nfl * nf2j; dtype *tmp1R, *tmp1I; + return; MALLOC_INSTACK(tmp1R, buflen); MALLOC_INSTACK(tmp1I, buflen); @@ -14578,6 +14692,7 @@ void c2s_sf_2e1i(dtype *opij, dtype *gctr, FINT *dims, FINT i; FINT len1 = di * nfk * nfl * nf2j; dtype *tmp1R, *tmp1I; + return; MALLOC_INSTACK(tmp1R, len1); MALLOC_INSTACK(tmp1I, len1); @@ -14631,6 +14746,7 @@ void c2s_sf_2e2(dtype *fijkl, dtype *opij, FINT *dims, FINT len1 = di * dk * nf2l * dj; FINT len2 = di * dk * dl * dj; dtype *tmp1R, *tmp1I, *tmp2R, *tmp2I; + return; MALLOC_INSTACK(tmp1R, len1); MALLOC_INSTACK(tmp1I, len1); MALLOC_INSTACK(tmp2R, len2); @@ -14689,6 +14805,7 @@ void c2s_sf_2e2i(dtype *fijkl, dtype *opij, FINT *dims, FINT len2 = di * dk * dl * dj; FINT len1 = di * dk * nf2l * dj; dtype *tmp1R, *tmp1I, *tmp2R, *tmp2I; + return; MALLOC_INSTACK(tmp1R, len1); MALLOC_INSTACK(tmp1I, len1); MALLOC_INSTACK(tmp2R, len2); @@ -14742,6 +14859,7 @@ void c2s_si_2e1(dtype *opij, dtype *gctr, FINT *dims, dtype *gc_1 = gc_z + nf * i_ctr * j_ctr * k_ctr * l_ctr; FINT len1 = di * nfk * nfl * nf2j; dtype *tmp1R, *tmp1I; + return; MALLOC_INSTACK(tmp1R, len1); MALLOC_INSTACK(tmp1I, len1); @@ -14789,6 +14907,8 @@ void c2s_si_2e1i(dtype *opij, dtype *gctr, FINT *dims, dtype *gc_1 = gc_z + nf * i_ctr * j_ctr * k_ctr * l_ctr; FINT len1 = di * nfk * nfl * nf2j; dtype *tmp1R, *tmp1I; + return; + MALLOC_INSTACK(tmp1R, len1); MALLOC_INSTACK(tmp1I, len1); @@ -14848,6 +14968,7 @@ void c2s_si_2e2(dtype *fijkl, dtype *opij, FINT *dims, dtype *o1 = oz + nop * OF_CMPLX * i_ctr * j_ctr * k_ctr * l_ctr; FINT buflen = di * dk * nf2l * dj; dtype *tmp1R, *tmp1I, *tmp2R, *tmp2I; + return; MALLOC_INSTACK(tmp1R, buflen); MALLOC_INSTACK(tmp1I, buflen); MALLOC_INSTACK(tmp2R, buflen); @@ -14913,6 +15034,7 @@ void c2s_si_2e2i(dtype *fijkl, dtype *opij, FINT *dims, dtype *o1 = oz + nop * OF_CMPLX * i_ctr * j_ctr * k_ctr * l_ctr; FINT buflen = di * dk * nf2l * dj; dtype *tmp1R, *tmp1I, *tmp2R, *tmp2I; + return; MALLOC_INSTACK(tmp2R, buflen); MALLOC_INSTACK(tmp2I, buflen); MALLOC_INSTACK(tmp1R, buflen); @@ -15015,6 +15137,7 @@ void c2s_sph_3c2e1(dtype *bufijk, dtype *gctr, FINT *dims, FINT ic, jc, kc; FINT buflen = nfi*nfk*dj; dtype *buf1; + return; MALLOC_INSTACK(buf1, buflen*3); dtype *buf2 = buf1 + buflen; dtype *buf3 = buf2 + buflen; @@ -15083,6 +15206,7 @@ void c2s_sph_3c2e1_ssc(dtype *bufijk, dtype *gctr, FINT *dims, FINT ic, jc, kc; FINT buflen = nfi*nfk*dj; dtype *buf1, *buf2; + return; MALLOC_INSTACK(buf1, buflen); MALLOC_INSTACK(buf2, buflen); dtype *pijk; @@ -15132,6 +15256,7 @@ void c2s_sf_3c2e1(dtype *opijk, dtype *gctr, FINT *dims, FINT ic, jc, kc; FINT buflen = nfi*dk*nfj; dtype *buf, *pbuf; + return; MALLOC_INSTACK(buf, buflen); FINT len1 = di * dk * nf2j; FINT len2 = di * dk * dj; @@ -15187,6 +15312,7 @@ void c2s_sf_3c2e1i(dtype *opijk, dtype *gctr, FINT *dims, FINT ic, jc, kc; FINT buflen = nfi*dk*nfj; dtype *buf, *pbuf; + return; MALLOC_INSTACK(buf, buflen); FINT len1 = di*dk*nf2j; FINT len2 = di*dk*dj; @@ -15249,6 +15375,7 @@ void c2s_si_3c2e1(dtype *opijk, dtype *gctr, FINT *dims, dtype *gc_1 = gc_z + nf * i_ctr * j_ctr * k_ctr; FINT buflen = nfi*dk*nfj; dtype *bufx; + return; MALLOC_INSTACK(bufx, buflen*4); dtype *bufy = bufx + buflen; dtype *bufz = bufy + buflen; @@ -15319,6 +15446,7 @@ void c2s_si_3c2e1i(dtype *opijk, dtype *gctr, FINT *dims, dtype *gc_1 = gc_z + nf * i_ctr * j_ctr * k_ctr; dtype *bufx; FINT buflen = nfi*dk*nfj; + return; MALLOC_INSTACK(bufx, buflen*4); dtype *bufy = bufx + buflen; dtype *bufz = bufy + buflen; @@ -15380,6 +15508,7 @@ void c2s_sf_3c2e1_ssc(dtype *opijk, dtype *gctr, FINT *dims, FINT len1 = di*nfk*nf2j; FINT len2 = di*nfk*dj; dtype *tmp1R, *tmp1I, *tmp2R, *tmp2I; + return; MALLOC_INSTACK(tmp1R, len1); MALLOC_INSTACK(tmp1I, len1); MALLOC_INSTACK(tmp2R, len2); @@ -15426,6 +15555,7 @@ void c2s_sf_3c2e1i_ssc(dtype *opijk, dtype *gctr, FINT *dims, FINT len1 = di*nfk*nf2j; FINT len2 = di*nfk*dj; dtype *tmp1R, *tmp1I, *tmp2R, *tmp2I; + return; MALLOC_INSTACK(tmp1R, len1); MALLOC_INSTACK(tmp1I, len1); MALLOC_INSTACK(tmp2R, len2); @@ -15478,6 +15608,7 @@ void c2s_si_3c2e1_ssc(dtype *opijk, dtype *gctr, FINT *dims, FINT len2 = di*nfk*dj; FINT len1 = di*nfk*nf2j; dtype *tmp1R, *tmp1I, *tmp2R, *tmp2I; + return; MALLOC_INSTACK(tmp1R, len1); MALLOC_INSTACK(tmp1I, len1); MALLOC_INSTACK(tmp2R, len2); @@ -15533,6 +15664,7 @@ void c2s_si_3c2e1i_ssc(dtype *opijk, dtype *gctr, FINT *dims, FINT len2 = di*nfk*dj; FINT len1 = di*nfk*nf2j; dtype *tmp1R, *tmp1I, *tmp2R, *tmp2I; + return; MALLOC_INSTACK(tmp1R, len1); MALLOC_INSTACK(tmp1I, len1); MALLOC_INSTACK(tmp2R, len2); @@ -16134,6 +16266,7 @@ FINT CINTg0_1e_grids(dtype *g, dtype cutoff, dtype ubuf[MXRYSROOTS]; dtype wbuf[MXRYSROOTS]; dtype *u; + return 0; MALLOC_ALIGN8_INSTACK(u, GRID_BLKSIZE*nroots); dtype *rijrg; MALLOC_ALIGN8_INSTACK(rijrg, GRID_BLKSIZE*3); @@ -16278,6 +16411,7 @@ FINT CINTg0_1e_grids(dtype *g, dtype cutoff, dtype *p1x, *p1y, *p1z; dtype *p2x, *p2y, *p2z; dtype *t2; + return 0; MALLOC_ALIGN8_INSTACK(t2, GRID_BLKSIZE*4); dtype *rirgx = t2 + GRID_BLKSIZE; dtype *rirgy = rirgx + GRID_BLKSIZE; @@ -21462,7 +21596,7 @@ void CINTx1l_2e(dtype *f, const dtype *g, const dtype *rl, FINT CINT2e_loop_nopt(dtype *gctr, CINTEnvVars *envs, dtype *cache, FINT *empty) { - + return 0; FINT *shls = envs->shls; FINT *bas = envs->bas; dtype *env = envs->env; @@ -21495,6 +21629,7 @@ FINT CINT2e_loop_nopt(dtype *gctr, CINTEnvVars *envs, dtype *cache, FINT *empty) dtype rr_kl = SQUARE(envs->rkrl); dtype *log_maxci, *log_maxcj, *log_maxck, *log_maxcl; PairData *pdata_base, *pdata_ij; + return 0; MALLOC_INSTACK(log_maxci, i_prim+j_prim+k_prim+l_prim); MALLOC_INSTACK(pdata_base, i_prim*j_prim); log_maxcj = log_maxci + i_prim; @@ -21792,6 +21927,7 @@ k_contracted: ; FINT CINT2e_1111_loop(dtype *gctr, CINTEnvVars *envs, dtype *cache, FINT *empty) { + return 0; COMMON_ENVS_AND_DECLARE; ADJUST_CUTOFF; FINT nc = 1; @@ -21845,6 +21981,7 @@ k_contracted: ; FINT CINT2e_n111_loop(dtype *gctr, CINTEnvVars *envs, dtype *cache, FINT *empty) { + return 0; COMMON_ENVS_AND_DECLARE; ADJUST_CUTOFF; FINT nc = i_ctr; @@ -21899,6 +22036,7 @@ k_contracted: ; FINT CINT2e_1n11_loop(dtype *gctr, CINTEnvVars *envs, dtype *cache, FINT *empty) { + return 0; COMMON_ENVS_AND_DECLARE; ADJUST_CUTOFF; FINT nc = j_ctr; @@ -21954,6 +22092,7 @@ k_contracted: ; FINT CINT2e_11n1_loop(dtype *gctr, CINTEnvVars *envs, dtype *cache, FINT *empty) { + return 0; COMMON_ENVS_AND_DECLARE; ADJUST_CUTOFF; FINT nc = k_ctr; @@ -22009,6 +22148,7 @@ k_contracted: ; FINT CINT2e_111n_loop(dtype *gctr, CINTEnvVars *envs, dtype *cache, FINT *empty) { + return 0; COMMON_ENVS_AND_DECLARE; ADJUST_CUTOFF; FINT nc = l_ctr; @@ -22063,6 +22203,7 @@ k_contracted: ; FINT CINT2e_loop(dtype *gctr, CINTEnvVars *envs, dtype *cache, FINT *empty) { + return 0; COMMON_ENVS_AND_DECLARE; ADJUST_CUTOFF; FINT nc = i_ctr * j_ctr * k_ctr * l_ctr; @@ -22197,6 +22338,7 @@ static FINT (*CINTf_2e_loop[16])(dtype *, CINTEnvVars *, dtype *, FINT *) = { CACHE_SIZE_T CINT2e_drv(dtype *out, FINT *dims, CINTEnvVars *envs, CINTOpt *opt, dtype *cache, void (*f_c2s)(dtype *opij, dtype *gctr, FINT *dims, CINTEnvVars *envs, dtype *cache)) { + return 0; FINT *x_ctr = envs->x_ctr; size_t nf = envs->nf; size_t nc = nf * x_ctr[0] * x_ctr[1] * x_ctr[2] * x_ctr[3]; @@ -22227,7 +22369,7 @@ CACHE_SIZE_T CINT2e_drv(dtype *out, FINT *dims, CINTEnvVars *envs, CINTOpt *opt, #ifdef __cplusplus - stack = new dtype[1024]; + stack = new dtype[128]; #else stack = malloc(sizeof(dtype)*cache_size); #endif @@ -22286,6 +22428,7 @@ CACHE_SIZE_T CINT2e_spinor_drv(dtype *out, FINT *dims, CINTEnvVars *envs, CINTOp dtype *cache, void (*f_e1_c2s)(), void (*f_e2_c2s)()) #endif { + return 0; FINT *shls = envs->shls; FINT *bas = envs->bas; FINT counts[4]; @@ -22325,7 +22468,7 @@ CACHE_SIZE_T CINT2e_spinor_drv(dtype *out, FINT *dims, CINTEnvVars *envs, CINTOp nc*n_comp + n1*envs->ncomp_e2*OF_CMPLX + nf*32*OF_CMPLX); #ifdef __cplusplus - stack = new dtype[1024]; + stack = new dtype[128]; #else stack = malloc(sizeof(dtype)*cache_size); #endif @@ -22630,6 +22773,58 @@ CACHE_SIZE_T int2e_cart(dtype *out, FINT *dims, FINT *shls, FINT *atm, FINT natm } +void hardcoded_f_gout(dtype *gout, dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty){ + if (WHICH_INTEGRAL == INT1E_NUC) { + //printf("int1e_nuc\n"); + CINTgout1e_nuc(gout, g, idx, envs, gout_empty); + } + else if (WHICH_INTEGRAL == INT1E_KIN){ + //f_gout = CINTgout1e_int1e_kin; + //printf("int1e_kin\n"); + CINTgout1e_int1e_kin(gout, g, idx, envs, gout_empty); + } + else if (WHICH_INTEGRAL == INT1E_OVLP){ + //printf("int1e_ovlp\n"); + CINTgout1e(gout, g, idx, envs, gout_empty); + } + else if (WHICH_INTEGRAL == INT1E_KIN_IP){ + ///printf("int1e_kin_ip\n"); + CINTgout1e_int1e_ipkin(gout, g, idx, envs, gout_empty); + } + else if (WHICH_INTEGRAL == INT1E_NUC_IP){ + CINTgout1e_int1e_ipnuc(gout, g, idx, envs, gout_empty); + } + else if (WHICH_INTEGRAL == INT1E_OVLP_IP){ + CINTgout1e_int1e_ipovlp(gout, g, idx, envs, gout_empty); + } +} + +static void make_g1e_gout(dtype *gout, dtype *g, FINT *idx, + CINTEnvVars *envs, FINT empty, FINT int1e_type) +{ + if (print) printf("make_g1e_gout %d\n", int1e_type); + //printf("%d\n", int1e_type); + FINT ia; + switch (int1e_type) { + case 0: + CINTg1e_ovlp(g, envs); + hardcoded_f_gout(gout, g, idx, envs, empty); + break; + case 1: + CINTg1e_nuc(g, envs, -1); + hardcoded_f_gout(gout, g, idx, envs, empty); + break; + case 2: + for (ia = 0; ia < envs->natm; ia++) { + CINTg1e_nuc(g, envs, ia); + hardcoded_f_gout(gout, g, idx, envs, (empty && ia == 0)); + } + break; + } + if (print) printf("done make g1e_gout\n"); +} + + ALL_CINT(int2e) ALL_CINT_FORTRAN_(int2e) @@ -28659,6 +28854,7 @@ void GTOnr2e_fill_drv(int (*intor)(), void (*fill)(), int (*fprescreen)(), int *atm, int natm, int *bas, int nbas, dtype *env) #endif { + return; if (fprescreen == NULL) { #ifdef __cplusplus fprescreen = (int (*)(...))no_prescreen; @@ -28726,10 +28922,10 @@ void NPdsymm_triu(int n, dtype *mat, int hermi) } } - - #ifdef __cplusplus -void GTOint2c(int (*intor)(...), dtype *mat, int comp, int hermi, +//void GTOint2c(int (*intor)(...), dtype *mat, int comp, int hermi, +void GTOint2c(int (*intor)(dtype *out, FINT *dims, FINT *shls, + FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache), dtype *mat, int comp, int hermi, int *shls_slice, int *ao_loc, CINTOpt *opt, int *atm, int natm, int *bas, int nbas, dtype *env) #else @@ -28738,6 +28934,7 @@ void GTOint2c(int (*intor)(), dtype *mat, int comp, int hermi, int *atm, int natm, int *bas, int nbas, dtype *env) #endif { + //printf("ish0 jsh0 %d %d\n", shls_slice[0], shls_slice[2]); const int ish0 = shls_slice[0]; const int ish1 = shls_slice[1]; const int jsh0 = shls_slice[2]; @@ -28746,44 +28943,88 @@ void GTOint2c(int (*intor)(), dtype *mat, int comp, int hermi, const int njsh = jsh1 - jsh0; const size_t naoi = ao_loc[ish1] - ao_loc[ish0]; const size_t naoj = ao_loc[jsh1] - ao_loc[jsh0]; - const int cache_size = GTOmax_cache_size(intor, shls_slice, 2, - atm, natm, bas, nbas, env); + const int cache_size = 128;//GTOmax_cache_size(intor, shls_slice, 2, atm, natm, bas, nbas, env); + +/*#ifdef __POPC__ #pragma omp parallel { - int dims[] = {(int)naoi, (int)naoj}; +#endif*/ + int dims[2]= {(int)naoi, (int)naoj}; int ish, jsh, ij, i0, j0; int shls[2]; #ifdef __cplusplus - dtype *cache = new dtype[1024]; + //dtype cache[128]; + dtype cache[128]; #else dtype *cache = malloc(sizeof(dtype) * cache_size); #endif + +/*#ifdef __POPC__ +#else #pragma omp for schedule(dynamic, 4) +#endif*/ + + /*printf("[-1] "); + for (int i = 0; i < 12; i++){ + printf("%f ", mat[i]); + } + printf("\n");*/ + + + for (ij = 0; ij < nish*njsh; ij++) { + //printf("[%d / %d]\n", ij, nish*njsh); ish = ij / njsh; jsh = ij % njsh; if (hermi != PLAIN && ish > jsh) { - continue; } ish += ish0; jsh += jsh0; + //printf("ish jsh %d %d\n", ish, jsh); shls[0] = ish; shls[1] = jsh; + //printf("shls[] %d %d \n", shls[0], shls[1]); + //printf("%d %d\n", ish, jsh); i0 = ao_loc[ish] - ao_loc[ish0]; j0 = ao_loc[jsh] - ao_loc[jsh0]; - (*intor)(mat+j0*naoi+i0, dims, shls, - atm, natm, bas, nbas, env, opt, cache); + + + (*intor)(mat+j0*naoi+i0, dims, shls, atm, natm, bas, nbas, env, opt, cache); + + /*printf("[%d] ", j0*naoi+i0); + for (int i = 0; i < 5; i++){ + printf("%f ", mat[i]); + } + printf("\n"); + return; */ + + //int1e_kin_sph(mat+j0*naoi+i0, dims, shls, atm, natm, bas, nbas, env, opt, cache); + //printf("%f\n", (mat+j0*naoi+i0)[0]); + /*for (int asd = 0; asd < 12; asd++){ + printf("%f ", mat[asd]); + } + printf("\n");*/ + } //free(cache); + +/*#ifdef __POPC__ +#else } +#endif*/ if (hermi != PLAIN) { int ic; for (ic = 0; ic < comp; ic++) { NPdsymm_triu(naoi, mat+ic*naoi*naoi, hermi); } } + + /*printf("[D] "); + for (int i = 0; i < 12; i++){ + printf("%f ", mat[i]); + }*/ } diff --git a/pyscf_ipu/electron_repulsion/grad/cpp_libcint.sh b/pyscf_ipu/electron_repulsion/grad/cpp_libcint.sh index a427003..2b8a0e4 100755 --- a/pyscf_ipu/electron_repulsion/grad/cpp_libcint.sh +++ b/pyscf_ipu/electron_repulsion/grad/cpp_libcint.sh @@ -2,8 +2,8 @@ clear rm libcint.so echo "Compiling with C++" -g++ _libcint.c -shared -fpic -fpermissive -w -o libcint.so -lpoplar -lpoputil +g++ _libcint.c -shared -fpic -fpermissive -o libcint.so -lpoplar -lpoputil echo "Done compiling. Calling C code from python. " - -XLA_IPU_PLATFORM_DEVICE_COUNT=1 TF_POPLAR_FLAGS=--show_progress_bar=true python libcint.py +#POPLAR_ENGINE_OPTIONS="{ \"autoReport.outputExecutionProfile\": \"true\", \"autoReport.directory\": \"profs/\" }" JAX_IPU_USE_MODEL=1 progress_bar=true python libcint.py +TF_POPLAR_FLAGS=--executable_cache_path="_cache/" XLA_IPU_PLATFORM_DEVICE_COUNT=1 TF_POPLAR_FLAGS=--show_progress_bar=true python libcint.py diff --git a/pyscf_ipu/electron_repulsion/grad/libcint.py b/pyscf_ipu/electron_repulsion/grad/libcint.py index 03d9956..e90cdc6 100644 --- a/pyscf_ipu/electron_repulsion/grad/libcint.py +++ b/pyscf_ipu/electron_repulsion/grad/libcint.py @@ -1,10 +1,16 @@ # Copyright (c) 2023 Graphcore Ltd. All rights reserved. +import os +#os.environ['TF_POPLAR_FLAGS'] = """ +# --executable_cache_path=/tmp/ipu-ef-cache +# --show_progress_bar=true +#""" import pyscf import numpy as np import ctypes import ctypes import numpy from pyscf import lib +from icecream import ic libcgto = numpy.ctypeslib.load_library("libcint.so", "") ANG_OF = 1 @@ -36,8 +42,8 @@ def make_loc(bas, key): return ao_loc #mol = pyscf.gto.Mole(atom="C 0 0 0; C 0 0 1;", basis="6-31G*") -#mol = pyscf.gto.Mole(atom="C 0 0 0; C 0 0 1;", basis="6-31G") -mol = pyscf.gto.Mole(atom="He 0 0 0; ", basis="STO3G") +mol = pyscf.gto.Mole(atom="H 0 0 0; H 0 0 1;", basis="sto3g") +#mol = pyscf.gto.Mole(atom="He 0 0 0; ", basis="STO3G") mol.build() def getints2c(intor_name, N, atm, bas, env, shls_slice=None, comp=1, hermi=0, ao_loc=None, cintopt=None, out=None): @@ -49,14 +55,11 @@ def getints2c(intor_name, N, atm, bas, env, shls_slice=None, comp=1, hermi=0, shape = (N, N, comp) prefix = 'GTO' - - - - dtype = numpy.double drv_name = prefix + 'int2c' - mat = numpy.ndarray(shape, dtype, out, order='F') + #mat = numpy.ndarray(shape, dtype, out, order='F') + mat = numpy.zeros(shape, dtype=dtype, order="F")#, dtype, out, order='F') cintopt = None # type @@ -65,8 +68,8 @@ def getints2c(intor_name, N, atm, bas, env, shls_slice=None, comp=1, hermi=0, mat = mat.astype(np.float32) env = env.astype(np.float32) + #ic(drv_name, intor_name, comp, hermi) fn = getattr(libcgto, drv_name) - print(intor_name, drv_name) fn(getattr(libcgto, intor_name), mat.ctypes.data_as(ctypes.c_void_p), ctypes.c_int(comp), ctypes.c_int(hermi), (ctypes.c_int*4)(*(shls_slice[:4])), @@ -85,11 +88,158 @@ def intor1e(self, intor, N, comp=None, hermi=0, aosym='s1', out=None, shls_slice N = mol.nao_nr() + +INT1E_KIN = 0 +INT1E_NUC = 1 +INT1E_OVLP = 2 + +INT1E_KIN_IP = 3 +INT1E_NUC_IP = 4 +INT1E_OVLP_IP = 5 + +from functools import partial +import os.path as osp +import jax +import jax.numpy as jnp +@partial(jax.jit, backend="ipu", static_argnums=(0,1,2,3,4,5,6,7,8)) +def grad(self, intor, which_integral, N, comp=None, hermi=0, aosym='s1', out=None, shls_slice=None, grids=None): + from tessellate_ipu import create_ipu_tile_primitive, ipu_cycle_count, tile_map, tile_put_sharded, tile_put_replicated + vertex_filename = osp.join(osp.dirname(__file__), "grad.cpp") + #mat, shls_slice, ao_loc, atm, bas, env + grad = create_ipu_tile_primitive( + "Grad" , + "Grad" , + inputs=["mat", "shls_slice", "ao_loc", "atm", "bas", "env", "natm", "nbas", "which_integral"], + outputs={"out": 0}, + gp_filename=vertex_filename, + perf_estimate=100, + ) + + + intor_name, N, atm, bas, env, shls_slice, comp, hermi, ao_loc, cintopt, out=\ + intor+"_sph", N, self._atm, self._bas, self._env, shls_slice, comp, hermi, None, None, out + + natm = atm.shape[0] + nbas = bas.shape[0] + shls_slice = (0, nbas, 0, nbas) + ao_loc = make_loc(bas, intor_name) + + shape = (N, N, comp) + prefix = 'GTO' + + dtype = numpy.double + drv_name = prefix + 'int2c' + + mat = numpy.ndarray(shape, dtype, out, order='F') + + # type + float32 = "#define dtype float" in open("_libcint.c", "r").read() + if float32: + mat = mat.astype(np.float32) + env = env.astype(np.float32) + + if comp == 3: + mat = np.transpose(np.zeros(shape), (2,0,1)) + else: + mat = np.zeros(shape) + + mat = tile_put_replicated(np.array(mat, dtype=jnp.float32), (1,)) + shls_slice = tile_put_replicated(np.array(shls_slice[:4], dtype=jnp.int32), (1,)) + ao_loc = tile_put_replicated(np.array(ao_loc, dtype=jnp.int32), (1,)) + atm = tile_put_replicated(np.array(atm, dtype=jnp.int32), (1,)) + bas = tile_put_replicated(np.array(bas, dtype=jnp.int32), (1,)) + env = tile_put_replicated(np.array(env, dtype=jnp.float32), (1,)) + natm = tile_put_replicated(np.array(natm, dtype=jnp.int32), (1,)) + nbas = tile_put_replicated(np.array(nbas, dtype=jnp.int32), (1,)) + + which_integral = tile_put_replicated(np.array(which_integral, dtype=jnp.int32), (1,)) + + value = tile_map(grad, mat, shls_slice, ao_loc, atm, bas, env, natm, nbas, which_integral) + + result = value.array[0] + + return result + + +us = intor1e(mol, 'int1e_kin', N, comp=1) +truth = mol.intor('int1e_kin', comp=1) +ovlp = np.asarray( grad(mol, "int1e_kin", INT1E_KIN, N, 1)) +print(np.max(np.abs(ovlp.reshape(-1)-truth.reshape(-1)))) + +us = intor1e(mol, 'int1e_ovlp', N, comp=1) +truth = mol.intor('int1e_ovlp', comp=1) +ovlp = np.asarray( grad(mol, "int1e_ovlp", INT1E_OVLP, N, 1)) +print(np.max(np.abs(ovlp.reshape(-1)-truth.reshape(-1)))) + +us = intor1e(mol, 'int1e_nuc', N, comp=1) +truth = mol.intor('int1e_nuc', comp=1) +nuc = np.asarray( grad(mol, "int1e_nuc", INT1E_NUC, N, 1)) +print(np.max(np.abs(nuc.reshape(-1)-truth.reshape(-1)))) + +us = - intor1e(mol, 'int1e_ipkin', N, comp=3) +truth = - mol.intor('int1e_ipkin', comp=3) +ovlp = - np.transpose( np.asarray( grad(mol, "int1e_ipkin", INT1E_KIN_IP, N, 3)), (0, 2, 1)) +print(np.max(np.abs(ovlp.reshape(-1)-truth.reshape(-1)))) + +us = - intor1e(mol, 'int1e_ipovlp', N, comp=3) +truth = - mol.intor('int1e_ipovlp', comp=3) +print(truth.shape) +ovlp = - np.transpose( np.asarray( grad(mol, "int1e_ipovlp", INT1E_OVLP_IP, N, 3)), (0, 2, 1)) +print(np.max(np.abs(ovlp.reshape(-1)-truth.reshape(-1)))) + +us = - intor1e(mol, 'int1e_ipnuc', N, comp=3) +truth = - mol.intor('int1e_ipnuc', comp=3) +print(truth.shape) +nuc = - np.transpose( np.asarray( grad(mol, "int1e_ipnuc", INT1E_NUC_IP, N, 3)), (0, 2, 1)) +print(np.max(np.abs(nuc.reshape(-1)-truth.reshape(-1)))) + + +'''truth = - mol.intor('int1e_ipovlp', comp=3).reshape(-1) +us = - intor1e(mol, 'int1e_ipovlp', N, comp=3).reshape(-1) +print(truth) +print(us) +ovlp = np.asarray(grad(mol, "int1e_ipovlp", INT1E_OVLP_IP, N, 3)).reshape(-1) +print(ovlp) +print(np.max(np.abs(ovlp-truth)))''' + +exit() + + print("one electron forward pass") truth = mol.intor_symmetric('int1e_kin') # (N,N) us = intor1e(mol,'int1e_kin', N, 1) # (N,N) print(np.max(np.abs(truth-us))) print(np.allclose(truth, us)) +# got kin and nuc, next overlap, then derivatives. +# perhaps then split over tiles => make faster. +kin = mol.intor_symmetric('int1e_kin').reshape(-1) # (N,N) +nuc = mol.intor_symmetric('int1e_nuc').reshape(-1) # (N,N) +ovlp = mol.intor_symmetric('int1e_ovlp').reshape(-1) # (N,N) + +kin1 = intor1e(mol, 'int1e_kin', N, 1).reshape(-1) # (N,N) +nuc1 = intor1e(mol, 'int1e_nuc', N, 1).reshape(-1) # (N,N) +ovlp1 = intor1e(mol, 'int1e_ovlp', N, 1).reshape(-1) # (N,N) + +kin2 = np.asarray(grad(mol, "int1e_kin", INT1E_KIN, N, 1)).reshape(-1) +nuc2 = np.asarray(grad(mol, "int1e_nuc", INT1E_NUC, N, 1)).reshape(-1) +ovlp2 = np.asarray(grad(mol, "int1e_ovlp", INT1E_OVLP, N, 1)).reshape(-1) + +print(kin) +print(kin1) +print(kin2) + +print(nuc) +print(nuc1) +print(nuc2) + +print(ovlp) +print(ovlp1) +print(ovlp2) + +exit() + + + truth = mol.intor_symmetric('int1e_nuc') # (N,N) us = intor1e(mol,'int1e_nuc', N, 1) # (N,N) print(np.max(np.abs(truth-us))) @@ -182,27 +332,3 @@ def intor(self, intor, N, comp=None, hermi=0, aosym='s1', out=None, shls_slice=N print("PASSED") - -from functools import partial -import os.path as osp -import jax -import jax.numpy as jnp -@partial(jax.jit, backend="ipu") -def grad(a): - from tessellate_ipu import create_ipu_tile_primitive, ipu_cycle_count, tile_map, tile_put_sharded, tile_put_replicated - vertex_filename = osp.join(osp.dirname(__file__), "grad.cpp") - grad = create_ipu_tile_primitive( - "Grad" , - "Grad" , - inputs=["n"], - outputs={"out": 0}, - gp_filename=vertex_filename, - perf_estimate=100, - ) - a= tile_put_replicated(jnp.array(a, dtype=jnp.float32), (1,3,7)) - - value = tile_map(grad, a) - - return value.array - -print(grad(123.7)) \ No newline at end of file From 4538635d49b2b026b361712c7241d4d5147e626a Mon Sep 17 00:00:00 2001 From: alexandermath Date: Sat, 30 Sep 2023 11:57:02 +0000 Subject: [PATCH 11/27] Got ERI to pass. Next is eri_grad. After this, will have to fix a bunch of suff: 1) float/double implciit slowdown (2) parallelize over tiles (3) controll number of rys_roots/c2s code we store on tiles --- pyscf_ipu/electron_repulsion/grad/_libcint.c | 1232 ++++++------------ pyscf_ipu/electron_repulsion/grad/libcint.py | 304 +++-- 2 files changed, 577 insertions(+), 959 deletions(-) diff --git a/pyscf_ipu/electron_repulsion/grad/_libcint.c b/pyscf_ipu/electron_repulsion/grad/_libcint.c index 1c7b6b3..aacf704 100644 --- a/pyscf_ipu/electron_repulsion/grad/_libcint.c +++ b/pyscf_ipu/electron_repulsion/grad/_libcint.c @@ -19,16 +19,16 @@ extern "C" { #ifdef I8 #include -#define FINT int//int +#define FINT int //int #else #define FINT int//int #endif #ifdef CACHE_SIZE_I8 #include -#define CACHE_SIZE_T int +#define CACHE_SIZE_T int64_t #else -#define CACHE_SIZE_T int +#define CACHE_SIZE_T int64_t #endif #define PTR_EXPCUTOFF 0 @@ -367,10 +367,8 @@ void CINTdel_optimizer(CINTOpt **opt); void CINTdel_pairdata_optimizer(CINTOpt *cintopt); void CINTOpt_log_max_pgto_coeff(dtype *log_maxc, dtype *coeff, FINT nprim, FINT nctr); void CINTOpt_log_max_pgto_coeff(dtype *log_maxc, dtype *coeff, FINT nprim, FINT nctr); -void CINTOpt_set_log_maxc(CINTOpt *opt, FINT *atm, FINT natm, - FINT *bas, FINT nbas, dtype *env); -void CINTOpt_setij(CINTOpt *opt, FINT *ng, - FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env); +//void CINTOpt_set_log_maxc(CINTOpt *opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env); +//void CINTOpt_setij(CINTOpt *opt, FINT *ng, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env); void CINTOpt_non0coeff_byshell(FINT *sortedidx, FINT *non0ctr, dtype *ci, FINT iprim, FINT ictr); void CINTOpt_set_non0coeff(CINTOpt *opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env); @@ -575,7 +573,7 @@ dtype CINTgto_norm(FINT n, dtype a); var = reinterpret_cast(new char[(n) * sizeof(*var)]); #define MALLOC(type, var) \ - type var[128]; + type var[64]; #else #define MALLOC_INSTACK(var, n) \ @@ -1440,7 +1438,7 @@ void CINTgout2e(dtype *g, dtype *gout, FINT *idx, CINTEnvVars *envs, FINT gout_e FINT CINT2e_loop(dtype *gctr, CINTEnvVars *envs, dtype *cache, FINT *empty); CACHE_SIZE_T CINT2e_drv(dtype *out, FINT *dims, CINTEnvVars *envs, CINTOpt *opt, - dtype *cache, void (*f_c2s)(dtype *opij, dtype *gctr, FINT *dims, CINTEnvVars *envs, dtype *cache)); + dtype *cache);//, void (*f_c2s)(dtype *opij, dtype *gctr, FINT *dims, CINTEnvVars *envs, dtype *cache)); #ifdef __cplusplus CACHE_SIZE_T CINT2e_spinor_drv(dtype *out, FINT *dims, CINTEnvVars *envs, CINTOpt *opt, dtype *cache, void (*f_e1_c2s)(...), void (*f_e2_c2s)(...)); @@ -6209,19 +6207,19 @@ envs.f_gout = (void (*)(...))&CINTgout2e_int2e_ip1; #else envs.f_gout = &CINTgout2e_int2e_ip1; #endif -return CINT2e_drv(out, dims, &envs, opt, cache, &c2s_cart_2e1); +return CINT2e_drv(out, dims, &envs, opt, cache);//, &c2s_cart_2e1); } CACHE_SIZE_T int2e_ip1_sph(dtype *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { -FINT ng[] = {1, 0, 0, 0, 1, 1, 1, 3}; -CINTEnvVars envs; -CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -#ifdef __cplusplus -envs.f_gout = (void (*)(...))&CINTgout2e_int2e_ip1; -#else -envs.f_gout = &CINTgout2e_int2e_ip1; -#endif -return CINT2e_drv(out, dims, &envs, opt, cache, &c2s_sph_2e1); + FINT ng[] = {1, 0, 0, 0, 1, 1, 1, 3}; + CINTEnvVars envs; + CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); + #ifdef __cplusplus + envs.f_gout = (void (*)(...))&CINTgout2e_int2e_ip1; + #else + envs.f_gout = &CINTgout2e_int2e_ip1; + #endif + return CINT2e_drv(out, dims, &envs, opt, cache);//, &c2s_sph_2e1); } /*CACHE_SIZE_T int2e_ip1_spinor(dtype *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { @@ -8130,9 +8128,10 @@ void CINTOpt_log_max_pgto_coeff(dtype *log_maxc, dtype *coeff, FINT nprim, FINT } } -void CINTOpt_set_log_maxc(CINTOpt *opt, FINT *atm, FINT natm, +/*void CINTOpt_set_log_maxc(CINTOpt *opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { + printf("ASD"); // this isn't caled? return; FINT i, iprim, ictr; dtype *ci; @@ -8145,10 +8144,10 @@ void CINTOpt_set_log_maxc(CINTOpt *opt, FINT *atm, FINT natm, } #ifdef __cplusplus - //opt->log_max_coeff = new dtype*[1024]; - //dtype *plog_maxc = new dtype[1024]; - opt->log_max_coeff = new dtype*[128]; - dtype *plog_maxc = new dtype[128]; + opt->log_max_coeff = new dtype*[1024]; + dtype *plog_maxc = new dtype[1024]; + //opt->log_max_coeff = new dtype*[128]; + //dtype *plog_maxc = new dtype[128]; #else opt->log_max_coeff = malloc(sizeof(dtype *) * MAX(nbas, 1)); dtype *plog_maxc = malloc(sizeof(dtype) * tot_prim); @@ -8163,7 +8162,7 @@ void CINTOpt_set_log_maxc(CINTOpt *opt, FINT *atm, FINT natm, CINTOpt_log_max_pgto_coeff(plog_maxc, ci, iprim, ictr); plog_maxc += iprim; } -} +}*/ FINT CINTset_pairdata(PairData *pairdata, dtype *ai, dtype *aj, dtype *ri, dtype *rj, dtype *log_maxci, dtype *log_maxcj, @@ -8223,9 +8222,10 @@ FINT CINTset_pairdata(PairData *pairdata, dtype *ai, dtype *aj, dtype *ri, dtype return empty; } -void CINTOpt_setij(CINTOpt *opt, FINT *ng, +/*void CINTOpt_setij(CINTOpt *opt, FINT *ng, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { + printf("---> CINTOpt_set_ij <--- \n"); return; FINT i, j, ip, jp; FINT iprim, jprim, li, lj; @@ -8311,7 +8311,7 @@ void CINTOpt_setij(CINTOpt *opt, FINT *ng, } } } -} +}*/ void CINTdel_pairdata_optimizer(CINTOpt *cintopt) { @@ -8323,8 +8323,8 @@ void CINTdel_pairdata_optimizer(CINTOpt *cintopt) } - -void CINTOpt_set_non0coeff(CINTOpt *opt, FINT *atm, FINT natm, +// start return +/*void CINTOpt_set_non0coeff(CINTOpt *opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { return; @@ -8363,7 +8363,7 @@ void CINTOpt_set_non0coeff(CINTOpt *opt, FINT *atm, FINT natm, pnon0ctr += iprim; psortedidx += iprim * ictr; } -} +}*/ #include @@ -8420,13 +8420,15 @@ void CINTinit_int1e_EnvVars(CINTEnvVars *envs, // FIXME envs->natm = natm; envs->nbas = nbas; - envs->atm = atm; - envs->bas = bas; - envs->env = env; + envs->atm = atm; + envs->bas = bas; + envs->env = env; envs->shls = shls; - const FINT i_sh = (const int)shls[0]; - const FINT j_sh = (const int)shls[1]; + //const FINT i_sh = (const int)shls[0]; + //const FINT j_sh = (const int)shls[1]; + const FINT i_sh = shls[0]; + const FINT j_sh = shls[1]; envs->i_l = bas(ANG_OF, i_sh); envs->j_l = bas(ANG_OF, j_sh); envs->x_ctr[0] = bas(NCTR_OF, i_sh); @@ -8434,7 +8436,6 @@ void CINTinit_int1e_EnvVars(CINTEnvVars *envs, envs->nfi = (envs->i_l+1)*(envs->i_l+2)/2; envs->nfj = (envs->j_l+1)*(envs->j_l+2)/2; envs->nf = envs->nfi * envs->nfj; - if (print) printf("envs-> nf %d\n\n\n", envs->nf); envs->common_factor = 1; if (env[PTR_EXPCUTOFF] == 0) { envs->expcutoff = EXPCUTOFF; @@ -8444,35 +8445,9 @@ void CINTinit_int1e_EnvVars(CINTEnvVars *envs, envs->li_ceil = envs->i_l + ng[IINC]; envs->lj_ceil = envs->j_l + ng[JINC]; - - //#define bas(SLOT,I) bas[BAS_SLOTS * (I) + (SLOT)] - //#define atm(SLOT,I) atm[ATM_SLOTS * (I) + (SLOT)] - envs->ri = env + atm(PTR_COORD, bas(ATOM_OF, i_sh)); envs->rj = env + atm(PTR_COORD, bas(ATOM_OF, j_sh)); - //envs->ri = env + atm(PTR_COORD, bas(ATOM_OF, i_sh)); - //envs->ri = env + atm(PTR_COORD, bas[BAS_SLOTS*i_sh + ATOM_OF]); - //printf("before computing ri,rj\n"); - //envs->ri = env + atm[ATM_SLOTS * bas[BAS_SLOTS*i_sh + ATOM_OF] + PTR_COORD]; - //envs->ri = env + atm[ATM_SLOTS * bas[BAS_SLOTS*i_sh ] + PTR_COORD]; - //envs->ri = env + atm[ATM_SLOTS * bas[0] + PTR_COORD]; - //envs->rj = env + atm(PTR_COORD, bat[BAS_SLOTS*j_sh + ATOM_OF]); - //envs->rj = env + atm[ATM_SLOTS * bas[BAS_SLOTS*j_sh + ATOM_OF] + PTR_COORD]; - //printf("after comptuing ri,rj\n"); - //envs->rj = env + atm[ATM_SLOTS * bas[BAS_SLOTS*j_sh ] + PTR_COORD]; - //envs->rj = env + atm[ATM_SLOTS * bas[0] + PTR_COORD]; - - //printf("%d %d %d %d\n", i_sh, j_sh, bas[BAS_SLOTS*i_sh + ATOM_OF] , bas[BAS_SLOTS*i_sh + ATOM_OF] ); - //printf("%d %d %d %d\n", i_sh, j_sh, bas[BAS_SLOTS*i_sh + ATOM_OF] , bas[BAS_SLOTS*i_sh + ATOM_OF] ); - //printf("%d %d %d %d\n", i_sh, j_sh, atm[ATM_SLOTS * bas[BAS_SLOTS*i_sh + ATOM_OF] + PTR_COORD], atm[ATM_SLOTS * bas[BAS_SLOTS*i_sh + ATOM_OF] + PTR_COORD]); - - //printf("%f %f %f\n", envs->ri[0], envs->ri[1], envs->ri[2]); - //printf("%f %f %f\n", envs->rj[0], envs->rj[1], envs->rj[2]); - //printf("%f %f %f\n", envs->ri[0]-envs->rj[0], envs->ri[1]-envs->rj[1], envs->ri[2]-envs->rj[2]); - - //envs->rj = env + atm(PTR_COORD, bas(ATOM_OF, j_sh)); - envs->gbits = ng[GSHIFT]; envs->ncomp_e1 = ng[POS_E1]; envs->ncomp_tensor = ng[TENSOR]; @@ -8482,32 +8457,26 @@ void CINTinit_int1e_EnvVars(CINTEnvVars *envs, envs->nrys_roots = (envs->li_ceil + envs->lj_ceil)/2 + 1; } - if (print) printf("init env bfore rirj \n"); FINT dli, dlj; FINT ibase = envs->li_ceil > envs->lj_ceil; if (ibase) { dli = envs->li_ceil + envs->lj_ceil + 1; dlj = envs->lj_ceil + 1; - //envs->rirj[0] = envs->ri[0];//- envs->rj[0]; // - //envs->rirj[1] = envs->ri[1];// - envs->rj[1]; envs->rirj[0] = envs->ri[0] - envs->rj[0]; envs->rirj[1] = envs->ri[1] - envs->rj[1]; envs->rirj[2] = envs->ri[2] - envs->rj[2]; - } - else { + } else { dli = envs->li_ceil + 1; dlj = envs->li_ceil + envs->lj_ceil + 1; - envs->rirj[0] = envs->rj[0] - envs->ri[0];//envs->rj[0] - envs->ri[0]; + envs->rirj[0] = envs->rj[0] - envs->ri[0]; envs->rirj[1] = envs->rj[1] - envs->ri[1]; envs->rirj[2] = envs->rj[2] - envs->ri[2]; } - if (print) printf("init env post rirj \n"); envs->g_stride_i = envs->nrys_roots; envs->g_stride_j = envs->nrys_roots * dli; envs->g_size = envs->nrys_roots * dli * dlj; envs->g_stride_k = envs->g_size; envs->g_stride_l = envs->g_size; - return; /*assert(i_sh < SHLS_MAX); assert(j_sh < SHLS_MAX); @@ -9148,652 +9117,141 @@ void CINTzmat_transpose(dtype *a_t, dtype *a, FINT m, FINT n) a_t[i+m] = a[2*i+1]; } break; - default: - switch (m) { - case 2: for (i = 0; i < n; i++) { - a_t[2*i+0] = a[i ]; - a_t[2*i+1] = a[i+n]; - } - break; - default: - for (i = 0; i < n; i++) { - for (j = 0; j < m; j++) { - a_t[i*m+j] = a[j*n+i]; - } - } - } - } -} - - -void CINTdgemm_NN1(FINT m, FINT n, FINT k, - dtype *a, dtype *b, dtype *c, FINT ldc) -{ - FINT i, j, kp; - dtype bi; - for (j = 0; j < n; j++) { - for (i = 0; i < m; i++) { - c[i+ldc*j] = 0; - } - for (kp = 0; kp < k; kp++) { - bi = b[kp+k*j]; -#pragma GCC ivdep - for (i = 0; i < m; i++) { - c[i+ldc*j] += a[i+m*kp] * bi; - } - } - } -} - -void CINTdgemm_NN(FINT m, FINT n, FINT k, - dtype *a, dtype *b, dtype *c) -{ - CINTdgemm_NN1(m, n, k, a, b, c, m); -} - -void CINTdgemm_TN(FINT m, FINT n, FINT k, - dtype *a, dtype *b, dtype *c) -{ - FINT i, j, kp; - dtype ci; - for (j = 0; j < n; j++) { - for (i = 0; i < m; i++) { - ci = 0; -#pragma GCC ivdep - for (kp = 0; kp < k; kp++) { - ci += a[kp+k*i] * b[kp+k*j]; - } - c[i+m*j] = ci; - } - } -} - -void CINTdgemm_NT(FINT m, FINT n, FINT k, - dtype *a, dtype *b, dtype *c) -{ - FINT i, j, kp; - dtype bi; - for (j = 0; j < n; j++) { - for (i = 0; i < m; i++) { - c[i+m*j] = 0; - } - for (kp = 0; kp < k; kp++) { - bi = b[j+n*kp]; -#pragma GCC ivdep - for (i = 0; i < m; i++) { - c[i+m*j] += a[i+m*kp] * bi; - } - } - } -} - - -#include -//#include - - - -dtype CINTsquare_dist(const dtype *r1, const dtype *r2) -{ - dtype r12[3]; - - r12[0] = r1[0] - r2[0]; - r12[1] = r1[1] - r2[1]; - r12[2] = r1[2] - r2[2]; - - return r12[0] * r12[0] + r12[1] * r12[1] + r12[2] * r12[2]; -} - -/*static dtype _gaussian_int(FINT n, dtype alpha) -{ - dtype n1 = (n + 1) * .5; - return exp(lgamma(n1)) / (2. * pow(alpha, n1)); -} - -dtype CINTgto_norm(FINT n, dtype a) -{ - - return 1. / sqrt(_gaussian_int(n*2+2, 2*a)); -} -dtype CINTgto_norm_(FINT *n, dtype *a) -{ - return CINTgto_norm(*n, *a); -}*/ - - -#include -//#include - -static dtype g_trans_cart2sph[] = { - 1, - -#ifdef PYPZPX - - 0, - 1, - 0, - - 0, - 0, - 1, - - 1, - 0, - 0, -#else - - - 1, - 0, - 0, - - 0, - 1, - 0, - - 0, - 0, - 1, -#endif - - 0, - 1.092548430592079070, - 0, - 0, - 0, - 0, - - 0, - 0, - 0, - 0, - 1.092548430592079070, - 0, - - -0.315391565252520002, - 0, - 0, - -0.315391565252520002, - 0, - 0.630783130505040012, - - 0, - 0, - 1.092548430592079070, - 0, - 0, - 0, - - 0.546274215296039535, - 0, - 0, - -0.546274215296039535, - 0, - 0, - - 0, - 1.770130769779930531, - 0, - 0, - 0, - 0, - -0.590043589926643510, - 0, - 0, - 0, - - 0, - 0, - 0, - 0, - 2.890611442640554055, - 0, - 0, - 0, - 0, - 0, - - 0, - -0.457045799464465739, - 0, - 0, - 0, - 0, - -0.457045799464465739, - 0, - 1.828183197857862944, - 0, - - 0, - 0, - -1.119528997770346170, - 0, - 0, - 0, - 0, - -1.119528997770346170, - 0, - 0.746352665180230782, - - -0.457045799464465739, - 0, - 0, - -0.457045799464465739, - 0, - 1.828183197857862944, - 0, - 0, - 0, - 0, - - 0, - 0, - 1.445305721320277020, - 0, - 0, - 0, - 0, - -1.445305721320277020, - 0, - 0, - - 0.590043589926643510, - 0, - 0, - -1.770130769779930530, - 0, - 0, - 0, - 0, - 0, - 0, - - 0, - 2.503342941796704538, - 0, - 0, - 0, - 0, - -2.503342941796704530, - 0, - 0, - 0, - 0, - 0, - 0, - 0, - 0, - - 0, - 0, - 0, - 0, - 5.310392309339791593, - 0, - 0, - 0, - 0, - 0, - 0, - -1.770130769779930530, - 0, - 0, - 0, - - 0, - -0.946174695757560014, - 0, - 0, - 0, - 0, - -0.946174695757560014, - 0, - 5.677048174545360108, - 0, - 0, - 0, - 0, - 0, - 0, - - 0, - 0, - 0, - 0, - -2.007139630671867500, - 0, - 0, - 0, - 0, - 0, - 0, - -2.007139630671867500, - 0, - 2.676186174229156671, - 0, - - 0.317356640745612911, - 0, - 0, - 0.634713281491225822, - 0, - -2.538853125964903290, - 0, - 0, - 0, - 0, - 0.317356640745612911, - 0, - -2.538853125964903290, - 0, - 0.846284375321634430, - - 0, - 0, - -2.007139630671867500, - 0, - 0, - 0, - 0, - -2.007139630671867500, - 0, - 2.676186174229156671, - 0, - 0, - 0, - 0, - 0, - - -0.473087347878780002, - 0, - 0, - 0, - 0, - 2.838524087272680054, - 0, - 0, - 0, - 0, - 0.473087347878780009, - 0, - -2.838524087272680050, - 0, - 0, - - 0, - 0, - 1.770130769779930531, - 0, - 0, - 0, - 0, - -5.310392309339791590, - 0, - 0, - 0, - 0, - 0, - 0, - 0, - - 0.625835735449176134, - 0, - 0, - -3.755014412695056800, - 0, - 0, - 0, - 0, - 0, - 0, - 0.625835735449176134, - 0, - 0, - 0, - 0, - - 0, - 3.281910284200850514, - 0, - 0, - 0, - 0, - -6.563820568401701020, - 0, - 0, - 0, - 0, - 0, - 0, - 0, - 0, - 0.656382056840170102, - 0, - 0, - 0, - 0, - 0, - - 0, - 0, - 0, - 0, - 8.302649259524165115, - 0, - 0, - 0, - 0, - 0, - 0, - -8.302649259524165110, - 0, - 0, - 0, - 0, - 0, - 0, - 0, - 0, - 0, - - 0, - -1.467714898305751160, - 0, - 0, - 0, - 0, - -0.978476598870500779, - 0, - 11.741719186446009300, - 0, - 0, - 0, - 0, - 0, - 0, - 0.489238299435250387, - 0, - -3.913906395482003100, - 0, - 0, - 0, - - 0, - 0, - 0, - 0, - -4.793536784973323750, - 0, - 0, - 0, - 0, - 0, - 0, - -4.793536784973323750, - 0, - 9.587073569946647510, - 0, - 0, - 0, - 0, - 0, - 0, - 0, - - 0, - 0.452946651195696921, - 0, - 0, - 0, - 0, - 0.905893302391393842, - 0, - -5.435359814348363050, - 0, - 0, - 0, - 0, - 0, - 0, - 0.452946651195696921, - 0, - -5.435359814348363050, - 0, - 3.623573209565575370, - 0, - - 0, - 0, - 1.754254836801353946, - 0, - 0, - 0, - 0, - 3.508509673602707893, - 0, - -4.678012898136943850, - 0, - 0, - 0, - 0, - 0, - 0, - 1.754254836801353946, - 0, - -4.678012898136943850, - 0, - 0.935602579627388771, - - 0.452946651195696921, - 0, - 0, - 0.905893302391393842, - 0, - -5.435359814348363050, - 0, - 0, - 0, - 0, - 0.452946651195696921, - 0, - -5.435359814348363050, - 0, - 3.623573209565575370, - 0, - 0, - 0, - 0, - 0, - 0, - - 0, - 0, - -2.396768392486661870, - 0, - 0, - 0, - 0, - 0, - 0, - 4.793536784973323755, - 0, - 0, - 0, - 0, - 0, - 0, - 2.396768392486661877, - 0, - -4.793536784973323750, - 0, - 0, - - -0.489238299435250389, - 0, - 0, - 0.978476598870500775, - 0, - 3.913906395482003101, - 0, - 0, - 0, - 0, - 1.467714898305751163, - 0, - -11.741719186446009300, - 0, - 0, - 0, - 0, - 0, - 0, - 0, - 0, + default: + switch (m) { + case 2: for (i = 0; i < n; i++) { + a_t[2*i+0] = a[i ]; + a_t[2*i+1] = a[i+n]; + } + break; + default: + for (i = 0; i < n; i++) { + for (j = 0; j < m; j++) { + a_t[i*m+j] = a[j*n+i]; + } + } + } + } +} + + +void CINTdgemm_NN1(FINT m, FINT n, FINT k, + dtype *a, dtype *b, dtype *c, FINT ldc) +{ + FINT i, j, kp; + dtype bi; + for (j = 0; j < n; j++) { + for (i = 0; i < m; i++) { + c[i+ldc*j] = 0; + } + for (kp = 0; kp < k; kp++) { + bi = b[kp+k*j]; +#pragma GCC ivdep + for (i = 0; i < m; i++) { + c[i+ldc*j] += a[i+m*kp] * bi; + } + } + } +} + +void CINTdgemm_NN(FINT m, FINT n, FINT k, + dtype *a, dtype *b, dtype *c) +{ + CINTdgemm_NN1(m, n, k, a, b, c, m); +} + +void CINTdgemm_TN(FINT m, FINT n, FINT k, + dtype *a, dtype *b, dtype *c) +{ + FINT i, j, kp; + dtype ci; + for (j = 0; j < n; j++) { + for (i = 0; i < m; i++) { + ci = 0; +#pragma GCC ivdep + for (kp = 0; kp < k; kp++) { + ci += a[kp+k*i] * b[kp+k*j]; + } + c[i+m*j] = ci; + } + } +} + +void CINTdgemm_NT(FINT m, FINT n, FINT k, + dtype *a, dtype *b, dtype *c) +{ + FINT i, j, kp; + dtype bi; + for (j = 0; j < n; j++) { + for (i = 0; i < m; i++) { + c[i+m*j] = 0; + } + for (kp = 0; kp < k; kp++) { + bi = b[j+n*kp]; +#pragma GCC ivdep + for (i = 0; i < m; i++) { + c[i+m*j] += a[i+m*kp] * bi; + } + } + } +} + + +#include +//#include + + + +dtype CINTsquare_dist(const dtype *r1, const dtype *r2) +{ + dtype r12[3]; + + r12[0] = r1[0] - r2[0]; + r12[1] = r1[1] - r2[1]; + r12[2] = r1[2] - r2[2]; + + return r12[0] * r12[0] + r12[1] * r12[1] + r12[2] * r12[2]; +} + +/*static dtype _gaussian_int(FINT n, dtype alpha) +{ + dtype n1 = (n + 1) * .5; + return exp(lgamma(n1)) / (2. * pow(alpha, n1)); +} + +dtype CINTgto_norm(FINT n, dtype a) +{ - 0, - 0, - 2.075662314881041278, - 0, - 0, - 0, - 0, - -12.453973889286247600, - 0, - 0, - 0, - 0, - 0, - 0, - 0, - 0, - 2.075662314881041278, - 0, - 0, - 0, - 0, + return 1. / sqrt(_gaussian_int(n*2+2, 2*a)); +} +dtype CINTgto_norm_(FINT *n, dtype *a) +{ + return CINTgto_norm(*n, *a); +}*/ + + +#include +//#include + +static dtype g_trans_cart2sph[] = { + 1, - 0.656382056840170102, - 0, - 0, - -6.563820568401701020, - 0, - 0, - 0, - 0, - 0, - 0, - 3.281910284200850514, - 0, - 0, - 0, - 0, - 0, - 0, - 0, - 0, - 0, - 0, +#ifdef PYPZPX + 0, 1, 0, 0, 0, 1, 1, 0, 0, +#else +1, 0, 0, 0, 1, 0, 0, 0, 1, +#endif + 0, 1.092548430592079070, 0, 0, 0, 0, 0, 0, 0, 0, 1.092548430592079070, 0, -0.315391565252520002, 0, 0, -0.315391565252520002, 0, 0.630783130505040012, 0, + 0, 1.092548430592079070, 0, 0, 0, 0.546274215296039535, 0, 0, -0.546274215296039535, 0, 0, 0, 1.770130769779930531, + 0, 0, 0, 0, -0.590043589926643510, 0, 0, 0, 0, 0, 0, 0, 2.890611442640554055, 0, + 0, 0, 0, 0, 0, -0.457045799464465739, 0, 0, 0, 0, -0.457045799464465739, 0, 1.828183197857862944, 0, + 0, 0, -1.119528997770346170, 0, 0, 0, 0, -1.119528997770346170, 0, 0.746352665180230782, -0.457045799464465739, 0, 0, + -0.457045799464465739, 0, 1.828183197857862944, 0, 0, 0, 0, 0, 0, 1.445305721320277020, 0, 0, 0, 0, -1.445305721320277020, + 0, 0, 0.590043589926643510, 0, 0, -1.770130769779930530, 0, 0, 0, 0, + 0, 0, 0, 2.503342941796704538, 0, 0, 0, 0, -2.503342941796704530, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 5.310392309339791593, 0, 0, 0, 0, 0, 0, -1.770130769779930530, 0, 0, 0, 0, -0.946174695757560014, 0, 0, 0, 0, -0.946174695757560014, 0, 5.677048174545360108, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.007139630671867500, 0, 0, 0, 0, 0, 0, -2.007139630671867500, 0, 2.676186174229156671, 0, 0.317356640745612911, 0, 0, + 0.634713281491225822, 0, -2.538853125964903290, 0, 0, 0, 0, 0.317356640745612911, 0, -2.538853125964903290, 0, 0.846284375321634430, 0, 0, -2.007139630671867500, 0, 0, 0, 0, -2.007139630671867500, 0, 2.676186174229156671, 0, 0, 0, 0, 0, -0.473087347878780002, 0, 0, 0, 0, 2.838524087272680054, 0, 0, 0, 0, 0.473087347878780009, 0, -2.838524087272680050, 0, 0, 0, 0, 1.770130769779930531, 0, 0, 0, 0, -5.310392309339791590, 0, 0, 0, 0, 0, 0, 0, 0.625835735449176134, + 0, 0, -3.755014412695056800, 0, 0, 0, 0, 0, 0, 0.625835735449176134, 0, 0, 0, 0, 0, 3.281910284200850514, 0, 0, 0, 0, -6.563820568401701020, 0, 0, 0, 0, 0, 0, 0, 0, 0.656382056840170102, 0, 0, 0, 0, 0, 0, 0, 0, 0, 8.302649259524165115, 0, 0, 0, 0, 0, 0, -8.302649259524165110, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1.467714898305751160, 0, 0, 0, 0, -0.978476598870500779, 0, 11.741719186446009300, 0, 0, 0, 0, 0, 0, 0.489238299435250387, 0, -3.913906395482003100, 0, 0, 0, 0, 0, 0, 0, -4.793536784973323750, 0, 0, 0, 0, 0, 0, -4.793536784973323750, 0, 9.587073569946647510, 0, 0, 0, 0, 0, 0, 0, 0, 0.452946651195696921, 0, 0, 0, 0, 0.905893302391393842, 0, -5.435359814348363050, 0, 0, 0, 0, 0, 0, 0.452946651195696921, 0, -5.435359814348363050, 0, 3.623573209565575370, 0, 0, 0, 1.754254836801353946, 0, 0, 0, 0, 3.508509673602707893, 0, -4.678012898136943850, 0, 0, 0, 0, 0, 0, 1.754254836801353946, 0, -4.678012898136943850, 0, 0.935602579627388771, 0.452946651195696921, 0, 0, 0.905893302391393842, 0, -5.435359814348363050, 0, 0, 0, 0, 0.452946651195696921, 0, -5.435359814348363050, 0, 3.623573209565575370, 0, 0, 0, 0, 0, 0, 0, 0, -2.396768392486661870, 0, 0, 0, 0, 0, 0, 4.793536784973323755, 0, 0, 0, 0, 0, 0, 2.396768392486661877, 0, -4.793536784973323750, 0, 0, -0.489238299435250389, 0, 0, 0.978476598870500775, 0, 3.913906395482003101, 0, 0, 0, 0, 1.467714898305751163, 0, -11.741719186446009300, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.075662314881041278, 0, 0, 0, 0, -12.453973889286247600, 0, 0, 0, 0, 0, 0, 0, 0, 2.075662314881041278, 0, 0, 0, 0, 0.656382056840170102, 0, 0, -6.563820568401701020, 0, 0, 0, 0, 0, 0, 3.281910284200850514, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 4.0991046311514863, 0, 0, 0, 0, -13.6636821038382887, 0, 0, 0, 0, 0, 0, 0, 0, 4.0991046311514863, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 11.8330958111587634, 0, 0, 0, 0, 0, 0, -23.6661916223175268, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2.3666191622317525, 0, 0, 0, 0, 0, @@ -12797,11 +12255,11 @@ struct cart2sp_t { dtype *cart2j_gt_lI; }; - +// hardcoded g_c2s;; warning static struct cart2sp_t g_c2s[] = { {g_trans_cart2sph ,g_trans_cart2jR , g_trans_cart2jI , g_trans_cart2jR , g_trans_cart2jI }, {g_trans_cart2sph+1 ,g_trans_cart2jR+4 , g_trans_cart2jI+4 , g_trans_cart2jR+16 , g_trans_cart2jI+16 }, - {g_trans_cart2sph+10 ,g_trans_cart2jR+40 , g_trans_cart2jI+40 , g_trans_cart2jR+88 , g_trans_cart2jI+88 }, + /*{g_trans_cart2sph+10 ,g_trans_cart2jR+40 , g_trans_cart2jI+40 , g_trans_cart2jR+88 , g_trans_cart2jI+88 }, {g_trans_cart2sph+40 ,g_trans_cart2jR+160 , g_trans_cart2jI+160 , g_trans_cart2jR+280 , g_trans_cart2jI+280 }, {g_trans_cart2sph+110 ,g_trans_cart2jR+440 , g_trans_cart2jI+440 , g_trans_cart2jR+680 , g_trans_cart2jI+680 }, {g_trans_cart2sph+245 ,g_trans_cart2jR+980 , g_trans_cart2jI+980 , g_trans_cart2jR+1400 , g_trans_cart2jI+1400 }, @@ -12814,7 +12272,7 @@ static struct cart2sp_t g_c2s[] = { {g_trans_cart2sph+6370,g_trans_cart2jR+25480, g_trans_cart2jI+25480, g_trans_cart2jR+29848, g_trans_cart2jI+29848}, {g_trans_cart2sph+8645, NULL, NULL, NULL, NULL}, {g_trans_cart2sph+11480, NULL, NULL, NULL, NULL}, - {g_trans_cart2sph+14960, NULL, NULL, NULL, NULL}, + {g_trans_cart2sph+14960, NULL, NULL, NULL, NULL},*/ }; @@ -13117,6 +12575,7 @@ static dtype *g_ket_cart2spheric(dtype *gsph, dtype *gcart, } +// c2s hardcoded array #ifdef __cplusplus //dtype *(*c2s_bra_sph[16])(...) = { typedef dtype *(*Funcs) (dtype *gsph, int nket, dtype *gcart, int l); @@ -14114,10 +13573,11 @@ void c2s_sph_1e(dtype *opij, dtype *gctr, FINT *dims, } +// return hack start void c2s_sf_1e(dtype *opij, dtype *gctr, FINT *dims, CINTEnvVars *envs, dtype *cache) { - return; // TODO; + //return; // TODO; FINT *shls = envs->shls; FINT *bas = envs->bas; FINT i_sh = shls[0]; @@ -14137,11 +13597,15 @@ void c2s_sf_1e(dtype *opij, dtype *gctr, FINT *dims, FINT nf2j = nfj + nfj; FINT nf = envs->nf; FINT ic, jc; - dtype *tmp1R, *tmp1I, *tmp2R, *tmp2I; + /*dtype *tmp1R, *tmp1I, *tmp2R, *tmp2I; MALLOC_INSTACK(tmp1R, di*nf2j); MALLOC_INSTACK(tmp1I, di*nf2j); MALLOC_INSTACK(tmp2R, di*dj); - MALLOC_INSTACK(tmp2I, di*dj); + MALLOC_INSTACK(tmp2I, di*dj);*/ + MALLOC(dtype, tmp1R); + MALLOC(dtype, tmp1I); + MALLOC(dtype, tmp2R); + MALLOC(dtype, tmp2I); for (jc = 0; jc < j_ctr; jc++) { for (ic = 0; ic < i_ctr; ic++) { @@ -14153,9 +13617,7 @@ void c2s_sf_1e(dtype *opij, dtype *gctr, FINT *dims, } void c2s_sf_1ei(dtype *opij, dtype *gctr, FINT *dims, - CINTEnvVars *envs, dtype *cache) -{ - return; + CINTEnvVars *envs, dtype *cache) { FINT *shls = envs->shls; FINT *bas = envs->bas; FINT i_sh = shls[0]; @@ -14175,11 +13637,15 @@ void c2s_sf_1ei(dtype *opij, dtype *gctr, FINT *dims, FINT nf2j = nfj + nfj; FINT nf = envs->nf; FINT ic, jc; - dtype *tmp1R, *tmp1I, *tmp2R, *tmp2I; + /*dtype *tmp1R, *tmp1I, *tmp2R, *tmp2I; MALLOC_INSTACK(tmp1R, di*nf2j); MALLOC_INSTACK(tmp1I, di*nf2j); MALLOC_INSTACK(tmp2R, di*dj); - MALLOC_INSTACK(tmp2I, di*dj); + MALLOC_INSTACK(tmp2I, di*dj);*/ + MALLOC(dtype, tmp1R); + MALLOC(dtype, tmp1I); + MALLOC(dtype, tmp2R); + MALLOC(dtype, tmp2I); for (jc = 0; jc < j_ctr; jc++) { for (ic = 0; ic < i_ctr; ic++) { @@ -14194,7 +13660,7 @@ void c2s_sf_1ei(dtype *opij, dtype *gctr, FINT *dims, void c2s_si_1e(dtype *opij, dtype *gctr, FINT *dims, CINTEnvVars *envs, dtype *cache) { - return; + //return; FINT *shls = envs->shls; FINT *bas = envs->bas; FINT i_sh = shls[0]; @@ -14220,11 +13686,15 @@ void c2s_si_1e(dtype *opij, dtype *gctr, FINT *dims, dtype *gc_y = gc_x + nf * i_ctr * j_ctr; dtype *gc_z = gc_y + nf * i_ctr * j_ctr; dtype *gc_1 = gc_z + nf * i_ctr * j_ctr; - dtype *tmp1R, *tmp1I, *tmp2R, *tmp2I; + /*dtype *tmp1R, *tmp1I, *tmp2R, *tmp2I; MALLOC_INSTACK(tmp1R, di*nf2j); MALLOC_INSTACK(tmp1I, di*nf2j); MALLOC_INSTACK(tmp2R, di*dj); - MALLOC_INSTACK(tmp2I, di*dj); + MALLOC_INSTACK(tmp2I, di*dj);*/ + MALLOC(dtype, tmp1R); + MALLOC(dtype, tmp1I); + MALLOC(dtype, tmp2R); + MALLOC(dtype, tmp2I); for (jc = 0; jc < j_ctr; jc++) { for (ic = 0; ic < i_ctr; ic++) { @@ -14266,12 +13736,16 @@ void c2s_si_1ei(dtype *opij, dtype *gctr, FINT *dims, dtype *gc_y = gc_x + nf * i_ctr * j_ctr; dtype *gc_z = gc_y + nf * i_ctr * j_ctr; dtype *gc_1 = gc_z + nf * i_ctr * j_ctr; - dtype *tmp1R, *tmp1I, *tmp2R, *tmp2I; + /*dtype *tmp1R, *tmp1I, *tmp2R, *tmp2I; return; MALLOC_INSTACK(tmp1R, di*nf2j); MALLOC_INSTACK(tmp1I, di*nf2j); MALLOC_INSTACK(tmp2R, di*dj); - MALLOC_INSTACK(tmp2I, di*dj); + MALLOC_INSTACK(tmp2I, di*dj);*/ + MALLOC(dtype, tmp1R); + MALLOC(dtype, tmp1I); + MALLOC(dtype, tmp2R); + MALLOC(dtype, tmp2I); for (jc = 0; jc < j_ctr; jc++) { for (ic = 0; ic < i_ctr; ic++) { @@ -14305,10 +13779,12 @@ void c2s_sph_1e_grids(dtype *out, dtype *gctr, FINT *dims, FINT ic, jc, grids_offset; FINT bgrids, bgrids_di, bgrids_nfi; FINT buflen = GRID_BLKSIZE * nfi * dj; - dtype *buf1, *buf2; - return; + /*dtype *buf1, *buf2; + //return; MALLOC_ALIGN8_INSTACK(buf1, buflen); - MALLOC_ALIGN8_INSTACK(buf2, buflen); + MALLOC_ALIGN8_INSTACK(buf2, buflen);*/ + MALLOC(dtype, buf1); + MALLOC(dtype, buf2); dtype *pij; dtype *tmp1; @@ -14383,12 +13859,16 @@ void c2s_sf_1e_grids(dtype *out, dtype *gctr, FINT *dims, FINT ic, jc, grids_offset; FINT bgrids, bgrids_di; FINT buflen = GRID_BLKSIZE * di * nf2j; - dtype *tmp1R, *tmp1I, *tmp2R, *tmp2I; + /*dtype *tmp1R, *tmp1I, *tmp2R, *tmp2I; return; MALLOC_ALIGN8_INSTACK(tmp1R, buflen); MALLOC_ALIGN8_INSTACK(tmp1I, buflen); MALLOC_ALIGN8_INSTACK(tmp2R, buflen); - MALLOC_ALIGN8_INSTACK(tmp2I, buflen); + MALLOC_ALIGN8_INSTACK(tmp2I, buflen);*/ + MALLOC(dtype, tmp1R); + MALLOC(dtype, tmp1I); + MALLOC(dtype, tmp2R); + MALLOC(dtype, tmp2I); dtype *pij; for (grids_offset = 0; grids_offset < ngrids; grids_offset += GRID_BLKSIZE) { @@ -14431,12 +13911,16 @@ void c2s_sf_1e_gridsi(dtype *out, dtype *gctr, FINT *dims, FINT ic, jc, grids_offset; FINT bgrids, bgrids_di; FINT buflen = GRID_BLKSIZE * di * nf2j; - dtype *tmp1R, *tmp1I, *tmp2R, *tmp2I; + /*dtype *tmp1R, *tmp1I, *tmp2R, *tmp2I; return; MALLOC_ALIGN8_INSTACK(tmp1R, buflen); MALLOC_ALIGN8_INSTACK(tmp1I, buflen); MALLOC_ALIGN8_INSTACK(tmp2R, buflen); - MALLOC_ALIGN8_INSTACK(tmp2I, buflen); + MALLOC_ALIGN8_INSTACK(tmp2I, buflen);*/ + MALLOC(dtype, tmp1R); + MALLOC(dtype, tmp1I); + MALLOC(dtype, tmp2R); + MALLOC(dtype, tmp2I); dtype *pij; for (grids_offset = 0; grids_offset < ngrids; grids_offset += GRID_BLKSIZE) { @@ -14484,12 +13968,16 @@ void c2s_si_1e_grids(dtype *out, dtype *gctr, FINT *dims, dtype *gc_z = gc_y + ngrids * nf * i_ctr * j_ctr; dtype *gc_1 = gc_z + ngrids * nf * i_ctr * j_ctr; FINT buflen = GRID_BLKSIZE * di * nf2j; - dtype *tmp1R, *tmp1I, *tmp2R, *tmp2I; + /*dtype *tmp1R, *tmp1I, *tmp2R, *tmp2I; return; MALLOC_ALIGN8_INSTACK(tmp1R, buflen); MALLOC_ALIGN8_INSTACK(tmp1I, buflen); MALLOC_ALIGN8_INSTACK(tmp2R, buflen); - MALLOC_ALIGN8_INSTACK(tmp2I, buflen); + MALLOC_ALIGN8_INSTACK(tmp2I, buflen);*/ + MALLOC(dtype, tmp1R); + MALLOC(dtype, tmp1I); + MALLOC(dtype, tmp2R); + MALLOC(dtype, tmp2I); dtype *pij; for (grids_offset = 0; grids_offset < ngrids; grids_offset += GRID_BLKSIZE) { @@ -14541,12 +14029,16 @@ void c2s_si_1e_gridsi(dtype *out, dtype *gctr, FINT *dims, dtype *gc_z = gc_y + ngrids * nf * i_ctr * j_ctr; dtype *gc_1 = gc_z + ngrids * nf * i_ctr * j_ctr; FINT buflen = GRID_BLKSIZE * di * nf2j; - dtype *tmp1R, *tmp1I, *tmp2R, *tmp2I; + /*dtype *tmp1R, *tmp1I, *tmp2R, *tmp2I; return; MALLOC_ALIGN8_INSTACK(tmp1R, buflen); MALLOC_ALIGN8_INSTACK(tmp1I, buflen); MALLOC_ALIGN8_INSTACK(tmp2R, buflen); - MALLOC_ALIGN8_INSTACK(tmp2I, buflen); + MALLOC_ALIGN8_INSTACK(tmp2I, buflen);*/ + MALLOC(dtype, tmp1R); + MALLOC(dtype, tmp1I); + MALLOC(dtype, tmp2R); + MALLOC(dtype, tmp2I); dtype *pij; for (grids_offset = 0; grids_offset < ngrids; grids_offset += GRID_BLKSIZE) { @@ -14571,7 +14063,6 @@ void c2s_si_1e_gridsi(dtype *out, dtype *gctr, FINT *dims, void c2s_sph_2e1(dtype *out, dtype *gctr, FINT *dims, CINTEnvVars *envs, dtype *cache) { - return; FINT i_l = envs->i_l; FINT j_l = envs->j_l; FINT k_l = envs->k_l; @@ -14600,8 +14091,9 @@ void c2s_sph_2e1(dtype *out, dtype *gctr, FINT *dims, FINT ofl = ni * nj * nk * dl; FINT ic, jc, kc, lc; FINT buflen = nfikl*dj; - dtype *buf1; - MALLOC_INSTACK(buf1, buflen*4); + //dtype *buf1; + //MALLOC_INSTACK(buf1, buflen*4); + MALLOC(dtype, buf1); dtype *buf2 = buf1 + buflen; dtype *buf3 = buf2 + buflen; dtype *buf4 = buf3 + buflen; @@ -14651,10 +14143,12 @@ void c2s_sf_2e1(dtype *opij, dtype *gctr, FINT *dims, FINT d_j = nfk * nfl * nfj; FINT i; FINT buflen = di * nfk * nfl * nf2j; - dtype *tmp1R, *tmp1I; + /*dtype *tmp1R, *tmp1I; return; MALLOC_INSTACK(tmp1R, buflen); - MALLOC_INSTACK(tmp1I, buflen); + MALLOC_INSTACK(tmp1I, buflen);*/ + MALLOC(dtype, tmp1R); + MALLOC(dtype, tmp1I); for (i = 0; i < i_ctr * j_ctr * k_ctr * l_ctr; i++) { a_bra_cart2spinor_sf(tmp1R, tmp1I, NULL, NULL, NULL, gctr, d_j, i_kp, i_l); @@ -14691,10 +14185,12 @@ void c2s_sf_2e1i(dtype *opij, dtype *gctr, FINT *dims, FINT d_j = nfk * nfl * nfj; FINT i; FINT len1 = di * nfk * nfl * nf2j; - dtype *tmp1R, *tmp1I; + /*dtype *tmp1R, *tmp1I; return; MALLOC_INSTACK(tmp1R, len1); - MALLOC_INSTACK(tmp1I, len1); + MALLOC_INSTACK(tmp1I, len1);*/ + MALLOC(dtype, tmp1R); + MALLOC(dtype, tmp1I); for (i = 0; i < i_ctr * j_ctr * k_ctr * l_ctr; i++) { a_bra_cart2spinor_sf(tmp1R, tmp1I, NULL, NULL, NULL, gctr, d_j, i_kp, i_l); @@ -14745,12 +14241,16 @@ void c2s_sf_2e2(dtype *fijkl, dtype *opij, FINT *dims, FINT ic, jc, kc, lc; FINT len1 = di * dk * nf2l * dj; FINT len2 = di * dk * dl * dj; - dtype *tmp1R, *tmp1I, *tmp2R, *tmp2I; + /*dtype *tmp1R, *tmp1I, *tmp2R, *tmp2I; return; MALLOC_INSTACK(tmp1R, len1); MALLOC_INSTACK(tmp1I, len1); MALLOC_INSTACK(tmp2R, len2); - MALLOC_INSTACK(tmp2I, len2); + MALLOC_INSTACK(tmp2I, len2);*/ + MALLOC(dtype, tmp1R); + MALLOC(dtype, tmp1I); + MALLOC(dtype, tmp2R); + MALLOC(dtype, tmp2I); dtype *pfijkl; for (lc = 0; lc < l_ctr; lc++) { @@ -14804,12 +14304,16 @@ void c2s_sf_2e2i(dtype *fijkl, dtype *opij, FINT *dims, FINT ic, jc, kc, lc; FINT len2 = di * dk * dl * dj; FINT len1 = di * dk * nf2l * dj; - dtype *tmp1R, *tmp1I, *tmp2R, *tmp2I; + /*dtype *tmp1R, *tmp1I, *tmp2R, *tmp2I; return; MALLOC_INSTACK(tmp1R, len1); MALLOC_INSTACK(tmp1I, len1); MALLOC_INSTACK(tmp2R, len2); - MALLOC_INSTACK(tmp2I, len2); + MALLOC_INSTACK(tmp2I, len2);*/ + MALLOC(dtype, tmp1R); + MALLOC(dtype, tmp1I); + MALLOC(dtype, tmp2R); + MALLOC(dtype, tmp2I); dtype *pfijkl; for (lc = 0; lc < l_ctr; lc++) { @@ -14858,10 +14362,12 @@ void c2s_si_2e1(dtype *opij, dtype *gctr, FINT *dims, dtype *gc_z = gc_y + nf * i_ctr * j_ctr * k_ctr * l_ctr; dtype *gc_1 = gc_z + nf * i_ctr * j_ctr * k_ctr * l_ctr; FINT len1 = di * nfk * nfl * nf2j; - dtype *tmp1R, *tmp1I; + /*dtype *tmp1R, *tmp1I; return; MALLOC_INSTACK(tmp1R, len1); - MALLOC_INSTACK(tmp1I, len1); + MALLOC_INSTACK(tmp1I, len1);*/ + MALLOC(dtype, tmp1R); + MALLOC(dtype, tmp1I); for (i = 0; i < i_ctr * j_ctr * k_ctr * l_ctr; i++) { a_bra_cart2spinor_si(tmp1R, tmp1I, gc_x, gc_y, gc_z, gc_1, d_j, i_kp, i_l); @@ -14906,11 +14412,13 @@ void c2s_si_2e1i(dtype *opij, dtype *gctr, FINT *dims, dtype *gc_z = gc_y + nf * i_ctr * j_ctr * k_ctr * l_ctr; dtype *gc_1 = gc_z + nf * i_ctr * j_ctr * k_ctr * l_ctr; FINT len1 = di * nfk * nfl * nf2j; - dtype *tmp1R, *tmp1I; + /*dtype *tmp1R, *tmp1I; return; MALLOC_INSTACK(tmp1R, len1); - MALLOC_INSTACK(tmp1I, len1); + MALLOC_INSTACK(tmp1I, len1);*/ + MALLOC(dtype, tmp1R); + MALLOC(dtype, tmp1I); for (i = 0; i < i_ctr * j_ctr * k_ctr * l_ctr; i++) { a_bra_cart2spinor_si(tmp1R, tmp1I, gc_x, gc_y, gc_z, gc_1, d_j, i_kp, i_l); @@ -14923,6 +14431,7 @@ void c2s_si_2e1i(dtype *opij, dtype *gctr, FINT *dims, } } +/**/ void c2s_si_2e2(dtype *fijkl, dtype *opij, FINT *dims, CINTEnvVars *envs, dtype *cache) { @@ -14967,12 +14476,16 @@ void c2s_si_2e2(dtype *fijkl, dtype *opij, FINT *dims, dtype *oz = oy + nop * OF_CMPLX * i_ctr * j_ctr * k_ctr * l_ctr; dtype *o1 = oz + nop * OF_CMPLX * i_ctr * j_ctr * k_ctr * l_ctr; FINT buflen = di * dk * nf2l * dj; - dtype *tmp1R, *tmp1I, *tmp2R, *tmp2I; + /*dtype *tmp1R, *tmp1I, *tmp2R, *tmp2I; return; MALLOC_INSTACK(tmp1R, buflen); MALLOC_INSTACK(tmp1I, buflen); MALLOC_INSTACK(tmp2R, buflen); - MALLOC_INSTACK(tmp2I, buflen); + MALLOC_INSTACK(tmp2I, buflen);*/ + MALLOC(dtype, tmp1R); + MALLOC(dtype, tmp1I); + MALLOC(dtype, tmp2R); + MALLOC(dtype, tmp2I); for (lc = 0; lc < l_ctr; lc++) { for (kc = 0; kc < k_ctr; kc++) { @@ -15033,12 +14546,16 @@ void c2s_si_2e2i(dtype *fijkl, dtype *opij, FINT *dims, dtype *oz = oy + nop * OF_CMPLX * i_ctr * j_ctr * k_ctr * l_ctr; dtype *o1 = oz + nop * OF_CMPLX * i_ctr * j_ctr * k_ctr * l_ctr; FINT buflen = di * dk * nf2l * dj; - dtype *tmp1R, *tmp1I, *tmp2R, *tmp2I; + /*dtype *tmp1R, *tmp1I, *tmp2R, *tmp2I; return; MALLOC_INSTACK(tmp2R, buflen); MALLOC_INSTACK(tmp2I, buflen); MALLOC_INSTACK(tmp1R, buflen); - MALLOC_INSTACK(tmp1I, buflen); + MALLOC_INSTACK(tmp1I, buflen);*/ + MALLOC(dtype, tmp1R); + MALLOC(dtype, tmp1I); + MALLOC(dtype, tmp2R); + MALLOC(dtype, tmp2I); for (lc = 0; lc < l_ctr; lc++) { for (kc = 0; kc < k_ctr; kc++) { @@ -15136,9 +14653,10 @@ void c2s_sph_3c2e1(dtype *bufijk, dtype *gctr, FINT *dims, FINT ofk = ni * nj * dk; FINT ic, jc, kc; FINT buflen = nfi*nfk*dj; - dtype *buf1; + /*dtype *buf1; return; - MALLOC_INSTACK(buf1, buflen*3); + MALLOC_INSTACK(buf1, buflen*3);*/ // HACK; be warry of this. + MALLOC(dtype, buf1); dtype *buf2 = buf1 + buflen; dtype *buf3 = buf2 + buflen; dtype *pijk; @@ -15205,10 +14723,13 @@ void c2s_sph_3c2e1_ssc(dtype *bufijk, dtype *gctr, FINT *dims, FINT ofk = ni * nj * nfk; FINT ic, jc, kc; FINT buflen = nfi*nfk*dj; - dtype *buf1, *buf2; + /*dtype *buf1, *buf2; return; MALLOC_INSTACK(buf1, buflen); - MALLOC_INSTACK(buf2, buflen); + MALLOC_INSTACK(buf2, buflen);*/ + MALLOC(dtype, buf1) + MALLOC(dtype, buf2) + dtype *pijk; dtype *tmp1; @@ -16683,6 +16204,8 @@ void CINTx1j_grids(dtype *f, dtype *g, dtype *rj, type *GY = G + envs->g_size; \ type *GZ = G + envs->g_size * 2 +#define realbas bas + void CINTinit_int2e_EnvVars(CINTEnvVars *envs, FINT *ng, FINT *shls, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { @@ -16693,10 +16216,10 @@ void CINTinit_int2e_EnvVars(CINTEnvVars *envs, FINT *ng, FINT *shls, envs->env = env; envs->shls = shls; - const FINT i_sh = shls[0]; - const FINT j_sh = shls[1]; - const FINT k_sh = shls[2]; - const FINT l_sh = shls[3]; + FINT i_sh = shls[0]; + FINT j_sh = shls[1]; + FINT k_sh = shls[2]; + FINT l_sh = shls[3]; envs->i_l = bas(ANG_OF, i_sh); envs->j_l = bas(ANG_OF, j_sh); envs->k_l = bas(ANG_OF, k_sh); @@ -16735,8 +16258,7 @@ void CINTinit_int2e_EnvVars(CINTEnvVars *envs, FINT *ng, FINT *shls, envs->lj_ceil = envs->j_l + ng[JINC]; envs->lk_ceil = envs->k_l + ng[KINC]; envs->ll_ceil = envs->l_l + ng[LINC]; - int rys_order =(envs->li_ceil + envs->lj_ceil - + envs->lk_ceil + envs->ll_ceil)/2 + 1; + int rys_order =(envs->li_ceil + envs->lj_ceil + envs->lk_ceil + envs->ll_ceil)/2 + 1; int nrys_roots = rys_order; dtype omega = env[PTR_RANGE_OMEGA]; if (omega < 0 && rys_order <= 3) { @@ -16745,7 +16267,7 @@ void CINTinit_int2e_EnvVars(CINTEnvVars *envs, FINT *ng, FINT *shls, envs->rys_order = rys_order; envs->nrys_roots = nrys_roots; - assert(i_sh < SHLS_MAX); + /*assert(i_sh < SHLS_MAX); assert(j_sh < SHLS_MAX); assert(k_sh < SHLS_MAX); assert(l_sh < SHLS_MAX); @@ -16761,7 +16283,7 @@ void CINTinit_int2e_EnvVars(CINTEnvVars *envs, FINT *ng, FINT *shls, assert(bas(ATOM_OF,j_sh) < natm); assert(bas(ATOM_OF,k_sh) < natm); assert(bas(ATOM_OF,l_sh) < natm); - assert(rys_order < MXRYSROOTS); + assert(rys_order < MXRYSROOTS);*/ FINT dli, dlj, dlk, dll; FINT ibase = envs->li_ceil > envs->lj_ceil; @@ -16815,6 +16337,7 @@ void CINTinit_int2e_EnvVars(CINTEnvVars *envs, FINT *ng, FINT *shls, envs->rirj[2] = envs->rj[2] - envs->ri[2]; } + #ifdef __cplusplus if (rys_order <= 2) { envs->f_g0_2d4d = (void (*)(...))&CINTg0_2e_2d4d_unrolled; @@ -21596,7 +21119,6 @@ void CINTx1l_2e(dtype *f, const dtype *g, const dtype *rl, FINT CINT2e_loop_nopt(dtype *gctr, CINTEnvVars *envs, dtype *cache, FINT *empty) { - return 0; FINT *shls = envs->shls; FINT *bas = envs->bas; dtype *env = envs->env; @@ -21613,7 +21135,6 @@ FINT CINT2e_loop_nopt(dtype *gctr, CINTEnvVars *envs, dtype *cache, FINT *empty) FINT k_prim = bas(NPRIM_OF, k_sh); FINT l_prim = bas(NPRIM_OF, l_sh); - dtype *rk = envs->rk; dtype *rl = envs->rl; dtype *ai = env + bas(PTR_EXP, i_sh); @@ -21627,11 +21148,15 @@ FINT CINT2e_loop_nopt(dtype *gctr, CINTEnvVars *envs, dtype *cache, FINT *empty) dtype expcutoff = envs->expcutoff; dtype rr_ij = SQUARE(envs->rirj); dtype rr_kl = SQUARE(envs->rkrl); - dtype *log_maxci, *log_maxcj, *log_maxck, *log_maxcl; - PairData *pdata_base, *pdata_ij; - return 0; - MALLOC_INSTACK(log_maxci, i_prim+j_prim+k_prim+l_prim); - MALLOC_INSTACK(pdata_base, i_prim*j_prim); + //dtype *log_maxci, *log_maxcj, *log_maxck, *log_maxcl; + //PairData *pdata_base, *pdata_ij; + dtype *log_maxcj, *log_maxck, *log_maxcl; + PairData *pdata_ij; + + MALLOC(dtype, log_maxci); + MALLOC(PairData, pdata_base); + //MALLOC_INSTACK(log_maxci, i_prim+j_prim+k_prim+l_prim); + //MALLOC_INSTACK(pdata_base, i_prim*j_prim); log_maxcj = log_maxci + i_prim; log_maxck = log_maxcj + j_prim; log_maxcl = log_maxck + k_prim; @@ -21655,7 +21180,6 @@ FINT CINT2e_loop_nopt(dtype *gctr, CINTEnvVars *envs, dtype *cache, FINT *empty) FINT *kempty = _empty + 2; FINT *lempty = _empty + 3; FINT *gempty = _empty + 4; - int lkl = envs->lk_ceil + envs->ll_ceil; dtype akl, ekl, expijkl, ccekl, log_rr_kl, eijcutoff, cutoff; @@ -21666,10 +21190,6 @@ FINT CINT2e_loop_nopt(dtype *gctr, CINTEnvVars *envs, dtype *cache, FINT *empty) dtype omega = env[PTR_RANGE_OMEGA]; if (omega < 0) { - - - - if (envs->rys_order > 1) { dtype r_guess = 8.; dtype omega2 = omega * omega; @@ -21693,13 +21213,16 @@ FINT CINT2e_loop_nopt(dtype *gctr, CINTEnvVars *envs, dtype *cache, FINT *empty) } } - FINT *idx; - MALLOC_INSTACK(idx, nf * 3); + //FINT *idx; + //MALLOC_INSTACK(idx, nf * 3); + MALLOC(FINT, idx); CINTg2e_index_xyz(idx, envs); - FINT *non0ctri, *non0ctrj, *non0ctrk, *non0ctrl; + //FINT *non0ctri, *non0ctrj, *non0ctrk, *non0ctrl; + FINT *non0ctrj, *non0ctrk, *non0ctrl; FINT *non0idxi, *non0idxj, *non0idxk, *non0idxl; - MALLOC_INSTACK(non0ctri, i_prim+j_prim+k_prim+l_prim+i_prim*i_ctr+j_prim*j_ctr+k_prim*k_ctr+l_prim*l_ctr); + //MALLOC_INSTACK(non0ctri, i_prim+j_prim+k_prim+l_prim+i_prim*i_ctr+j_prim*j_ctr+k_prim*k_ctr+l_prim*l_ctr); + MALLOC(FINT, non0ctri); non0ctrj = non0ctri + i_prim; non0ctrk = non0ctrj + j_prim; non0ctrl = non0ctrk + k_prim; @@ -21721,8 +21244,9 @@ FINT CINT2e_loop_nopt(dtype *gctr, CINTEnvVars *envs, dtype *cache, FINT *empty) size_t leni = nf * i_ctr * n_comp; size_t len0 = nf * n_comp; size_t len = leng + lenl + lenk + lenj + leni + len0; - dtype *g; - MALLOC_INSTACK(g, len); + //dtype *g; + //MALLOC_INSTACK(g, len); + MALLOC(dtype, g); dtype *g1 = g + leng; dtype *gout, *gctri, *gctrj, *gctrk, *gctrl; ALIAS_ADDR_IF_EQUAL(l, m); @@ -21783,8 +21307,11 @@ FINT CINT2e_loop_nopt(dtype *gctr, CINTEnvVars *envs, dtype *cache, FINT *empty) fac1i = fac1j*expijkl; } envs->fac[0] = fac1i; - if ((*envs->f_g0_2e)(g, rij, rkl, cutoff, envs)) { - (*envs->f_gout)(gout, g, idx, envs, *gempty); + // todo; + //if ((*envs->f_g0_2e)(g, rij, rkl, cutoff, envs)) { + // (*envs->f_gout)(gout, g, idx, envs, *gempty); + if (CINTg0_2e(g, rij, rkl, cutoff, envs)) { + CINTgout2e(gout, g, idx, envs, *gempty); PRIM2CTR(i, gout, len0); } i_contracted: ; @@ -21849,7 +21376,7 @@ k_contracted: ; } else { \ dtype *log_maxci = opt->log_max_coeff[i_sh]; \ dtype *log_maxcj = opt->log_max_coeff[j_sh]; \ - MALLOC_INSTACK(_pdata_ij, i_prim*j_prim + k_prim*l_prim); \ + MALLOC(PairData, _pdata_ij); \ if (CINTset_pairdata(_pdata_ij, ai, aj, envs->ri, envs->rj, \ log_maxci, log_maxcj, envs->li_ceil, envs->lj_ceil, \ i_prim, j_prim, rr_ij, expcutoff, env)) { \ @@ -21890,7 +21417,7 @@ k_contracted: ; +envs->k_l*LMAX1 \ +envs->l_l]; \ if (idx == NULL) { \ - MALLOC_INSTACK(idx, nf * 3); \ + MALLOC(FINT, idx); \ CINTg2e_index_xyz(idx, envs); \ } @@ -21927,7 +21454,6 @@ k_contracted: ; FINT CINT2e_1111_loop(dtype *gctr, CINTEnvVars *envs, dtype *cache, FINT *empty) { - return 0; COMMON_ENVS_AND_DECLARE; ADJUST_CUTOFF; FINT nc = 1; @@ -21935,8 +21461,9 @@ FINT CINT2e_1111_loop(dtype *gctr, CINTEnvVars *envs, dtype *cache, FINT *empty) size_t len0 = nf * n_comp; size_t len = leng + len0; dtype *gout; - dtype *g; - MALLOC_INSTACK(g, len); + //dtype *g; + //MALLOC_INSTACK(g, len); + MALLOC(dtype, g); if (n_comp == 1) { gout = gctr; gempty = empty; @@ -21981,7 +21508,6 @@ k_contracted: ; FINT CINT2e_n111_loop(dtype *gctr, CINTEnvVars *envs, dtype *cache, FINT *empty) { - return 0; COMMON_ENVS_AND_DECLARE; ADJUST_CUTOFF; FINT nc = i_ctr; @@ -21989,8 +21515,9 @@ FINT CINT2e_n111_loop(dtype *gctr, CINTEnvVars *envs, dtype *cache, FINT *empty) size_t leni = nf * i_ctr * n_comp; size_t len0 = nf * n_comp; size_t len = leng + leni + len0; - dtype *g; - MALLOC_INSTACK(g, len); + //dtype *g; + //MALLOC_INSTACK(g, len); + MALLOC(dtype, g); dtype *g1 = g + leng; dtype *gout, *gctri; ALIAS_ADDR_IF_EQUAL(i, m); @@ -22036,7 +21563,7 @@ k_contracted: ; FINT CINT2e_1n11_loop(dtype *gctr, CINTEnvVars *envs, dtype *cache, FINT *empty) { - return 0; + //return 0; COMMON_ENVS_AND_DECLARE; ADJUST_CUTOFF; FINT nc = j_ctr; @@ -22044,8 +21571,9 @@ FINT CINT2e_1n11_loop(dtype *gctr, CINTEnvVars *envs, dtype *cache, FINT *empty) size_t lenj = nf * j_ctr * n_comp; size_t len0 = nf * n_comp; size_t len = leng + lenj + len0; - dtype *g; - MALLOC_INSTACK(g, len); + //dtype *g; + //MALLOC_INSTACK(g, len); + MALLOC(dtype, g); dtype *g1 = g + leng; dtype *gout, *gctrj; ALIAS_ADDR_IF_EQUAL(j, m); @@ -22092,7 +21620,7 @@ k_contracted: ; FINT CINT2e_11n1_loop(dtype *gctr, CINTEnvVars *envs, dtype *cache, FINT *empty) { - return 0; + //return 0; COMMON_ENVS_AND_DECLARE; ADJUST_CUTOFF; FINT nc = k_ctr; @@ -22100,8 +21628,9 @@ FINT CINT2e_11n1_loop(dtype *gctr, CINTEnvVars *envs, dtype *cache, FINT *empty) size_t lenk = nf * k_ctr * n_comp; size_t len0 = nf * n_comp; size_t len = leng + lenk + len0; - dtype *g; - MALLOC_INSTACK(g, len); + //dtype *g; + //MALLOC_INSTACK(g, len); + MALLOC(dtype, g); dtype *g1 = g + leng; dtype *gout, *gctrk; ALIAS_ADDR_IF_EQUAL(k, m); @@ -22148,7 +21677,7 @@ k_contracted: ; FINT CINT2e_111n_loop(dtype *gctr, CINTEnvVars *envs, dtype *cache, FINT *empty) { - return 0; + //return 0; COMMON_ENVS_AND_DECLARE; ADJUST_CUTOFF; FINT nc = l_ctr; @@ -22156,8 +21685,9 @@ FINT CINT2e_111n_loop(dtype *gctr, CINTEnvVars *envs, dtype *cache, FINT *empty) size_t lenl = nf * l_ctr * n_comp; size_t len0 = nf * n_comp; size_t len = leng + lenl + len0; - dtype *g; - MALLOC_INSTACK(g, len); + //dtype *g; + //MALLOC_INSTACK(g, len); + MALLOC(dtype, g); dtype *g1 = g + leng; dtype *gout, *gctrl; ALIAS_ADDR_IF_EQUAL(l, m); @@ -22203,7 +21733,7 @@ k_contracted: ; FINT CINT2e_loop(dtype *gctr, CINTEnvVars *envs, dtype *cache, FINT *empty) { - return 0; + //return 0; COMMON_ENVS_AND_DECLARE; ADJUST_CUTOFF; FINT nc = i_ctr * j_ctr * k_ctr * l_ctr; @@ -22214,8 +21744,9 @@ FINT CINT2e_loop(dtype *gctr, CINTEnvVars *envs, dtype *cache, FINT *empty) size_t leni = nf * i_ctr * n_comp; size_t len0 = nf * n_comp; size_t len = leng + lenl + lenk + lenj + leni + len0; - dtype *g; - MALLOC_INSTACK(g, len); + //dtype *g; + //MALLOC_INSTACK(g, len); + MALLOC(dtype, g); dtype *g1 = g + leng; dtype *gout, *gctri, *gctrj, *gctrk, *gctrl; @@ -22335,15 +21866,16 @@ static FINT (*CINTf_2e_loop[16])(dtype *, CINTEnvVars *, dtype *, FINT *) = { + l_prim * x_ctr[3] \ +(i_prim+j_prim+k_prim+l_prim)*2 + nf*3); +//acint CACHE_SIZE_T CINT2e_drv(dtype *out, FINT *dims, CINTEnvVars *envs, CINTOpt *opt, - dtype *cache, void (*f_c2s)(dtype *opij, dtype *gctr, FINT *dims, CINTEnvVars *envs, dtype *cache)) + dtype *cache)//, void (*f_c2s)(dtype *opij, dtype *gctr, FINT *dims, CINTEnvVars *envs, dtype *cache)) { - return 0; FINT *x_ctr = envs->x_ctr; size_t nf = envs->nf; size_t nc = nf * x_ctr[0] * x_ctr[1] * x_ctr[2] * x_ctr[3]; FINT n_comp = envs->ncomp_e1 * envs->ncomp_e2 * envs->ncomp_tensor; - if (out == NULL) { + + /*if (out == NULL) { // warning PAIRDATA_NON0IDX_SIZE(pdata_size); size_t leng = envs->g_size*3*((1<gbits)+1); size_t len0 = nf*n_comp; @@ -22358,14 +21890,16 @@ CACHE_SIZE_T CINT2e_drv(dtype *out, FINT *dims, CINTEnvVars *envs, CINTOpt *opt, } #endif return cache_size; - } - dtype *stack = NULL; + }*/ + dtype stack[128]; + /*dtype *stack = NULL; if (cache == NULL) { PAIRDATA_NON0IDX_SIZE(pdata_size); size_t leng = envs->g_size*3*((1<gbits)+1); size_t len0 = nf*n_comp; size_t cache_size = MAX(leng+len0+nc*n_comp*3 + pdata_size, nc*n_comp+nf*4); + printf("cint2e -> cache_size %d\n", (int)cache_size); #ifdef __cplusplus @@ -22374,49 +21908,57 @@ CACHE_SIZE_T CINT2e_drv(dtype *out, FINT *dims, CINTEnvVars *envs, CINTOpt *opt, stack = malloc(sizeof(dtype)*cache_size); #endif cache = stack; - } - dtype *gctr; - MALLOC_INSTACK(gctr, nc*n_comp); + }*/ + //dtype *gctr; + //MALLOC_INSTACK(gctr, nc*n_comp); + //MALLOC(dtype, gctr); + dtype gctr[128]; FINT n; FINT empty = 1; - if (opt != NULL) { + /*if (opt != NULL) { // WARNING + printf("ASD\n"); envs->opt = opt; n = ((x_ctr[0]==1) << 3) + ((x_ctr[1]==1) << 2) + ((x_ctr[2]==1) << 1) + (x_ctr[3]==1); CINTf_2e_loop[n](gctr, envs, cache, &empty); - } else { + } else {*/ CINT2e_loop_nopt(gctr, envs, cache, &empty); - } + //} + + //return !empty; //skip need for allthe translation (memory expensive) FINT counts[4]; - if (f_c2s == &c2s_sph_2e1) { + //if (f_c2s == &c2s_sph_2e1) { counts[0] = (envs->i_l*2+1) * x_ctr[0]; counts[1] = (envs->j_l*2+1) * x_ctr[1]; counts[2] = (envs->k_l*2+1) * x_ctr[2]; counts[3] = (envs->l_l*2+1) * x_ctr[3]; - } else { + /*} else { counts[0] = envs->nfi * x_ctr[0]; counts[1] = envs->nfj * x_ctr[1]; counts[2] = envs->nfk * x_ctr[2]; counts[3] = envs->nfl * x_ctr[3]; - } + }*/ if (dims == NULL) { dims = counts; } FINT nout = dims[0] * dims[1] * dims[2] * dims[3]; - if (!empty) { + if (!empty) { for (n = 0; n < n_comp; n++) { - (*f_c2s)(out+nout*n, gctr+nc*n, dims, envs, cache); + //(*f_c2s)(out+nout*n, gctr+nc*n, dims, envs, cache); + // this is the one taking ~500kb/tile in code. + // ideally, we'd store this only on say 10 tiles and have them do all of theese. + c2s_sph_2e1(out+nout*n, gctr+nc*n, dims, envs, cache); // warning } } else { for (n = 0; n < n_comp; n++) { c2s_dset0(out+nout*n, dims, counts); } } - if (stack != NULL) { + /*if (stack != NULL) { //free(stack); - } + }*/ return !empty; } @@ -22742,6 +22284,8 @@ CACHE_SIZE_T int2e_sph(dtype *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {0, 0, 0, 0, 0, 1, 1, 1}; + + CINTEnvVars envs; CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); #ifdef __cplusplus @@ -22749,7 +22293,7 @@ CACHE_SIZE_T int2e_sph(dtype *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, #else envs.f_gout = &CINTgout2e; #endif - return CINT2e_drv(out, dims, &envs, opt, cache, &c2s_sph_2e1); + return CINT2e_drv(out, dims, &envs, opt, cache);//, &c2s_sph_2e1); } void int2e_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) @@ -22769,7 +22313,7 @@ CACHE_SIZE_T int2e_cart(dtype *out, FINT *dims, FINT *shls, FINT *atm, FINT natm #else envs.f_gout = &CINTgout2e; #endif - return CINT2e_drv(out, dims, &envs, opt, cache, &c2s_cart_2e1); + return CINT2e_drv(out, dims, &envs, opt, cache);//, &c2s_cart_2e1); } @@ -26454,7 +25998,7 @@ void CINTrys_roots(int nroots, dtype x, dtype *u, dtype *w) case 3: err = rys_root3(x, u, w); break; - case 4: + /*case 4: err = rys_root4(x, u, w); break; case 5: @@ -26477,7 +26021,7 @@ void CINTrys_roots(int nroots, dtype x, dtype *u, dtype *w) break; default: err = segment_solve(nroots, x, 0., u, w, 50, CINTqrys_jacobi, CINTqrys_laguerre); - } + */} if (err) { //fprintf(stderr, "rys_roots fails: nroots=%d x=%g\n", // nroots, x); @@ -28393,6 +27937,7 @@ void GTOnr2e_fill_s1(int (*intor)(), int (*fprescreen)(), shls[0] = ish; shls[1] = jsh; + for (ksh = ksh0; ksh < ksh1; ksh++) { for (lsh = lsh0; lsh < lsh1; lsh++) { shls[2] = ksh; @@ -28404,8 +27949,11 @@ void GTOnr2e_fill_s1(int (*intor)(), int (*fprescreen)(), dijk = dij * dk; dijkl = dijk * dl; cache = buf + dijkl * comp; - if ((*fprescreen)(shls, atm, bas, env) && - (*intor)(buf, NULL, shls, atm, natm, bas, nbas, env, cintopt, cache)) { + if ( + //(*fprescreen)(shls, atm, bas, env) && + //(*intor)(buf, NULL, shls, atm, natm, bas, nbas, env, cintopt, cache) + int2e_sph(buf, NULL, shls, atm, natm, bas, nbas, env, cintopt, cache) + ) { eri0 = eri + k0*nl+l0; buf0 = buf; for (icomp = 0; icomp < comp; icomp++) { @@ -28854,7 +28402,6 @@ void GTOnr2e_fill_drv(int (*intor)(), void (*fill)(), int (*fprescreen)(), int *atm, int natm, int *bas, int nbas, dtype *env) #endif { - return; if (fprescreen == NULL) { #ifdef __cplusplus fprescreen = (int (*)(...))no_prescreen; @@ -28870,14 +28417,15 @@ void GTOnr2e_fill_drv(int (*intor)(), void (*fill)(), int (*fprescreen)(), const int nish = ish1 - ish0; const int njsh = jsh1 - jsh0; const int di = GTOmax_shell_dim(ao_loc, shls_slice, 4); - const int cache_size = GTOmax_cache_size(intor, shls_slice, 4, - atm, natm, bas, nbas, env); + const int cache_size = 256;//GTOmax_cache_size(intor, shls_slice, 4, + // atm, natm, bas, nbas, env); #pragma omp parallel { int ij, i, j; #ifdef __cplusplus - dtype *buf = new dtype[2048]; + //dtype *buf = new dtype[2048]; + dtype buf[256]; #else dtype *buf = malloc(sizeof(dtype) * (di*di*di*di*comp + cache_size)); #endif @@ -28885,8 +28433,10 @@ void GTOnr2e_fill_drv(int (*intor)(), void (*fill)(), int (*fprescreen)(), for (ij = 0; ij < nish*njsh; ij++) { i = ij / njsh; j = ij % njsh; - (*fill)(intor, fprescreen, eri, buf, comp, i, j, shls_slice, - ao_loc, cintopt, atm, natm, bas, nbas, env); + //printf("loop: %d\n", ij); + //(*fill)(intor, fprescreen, eri, buf, comp, i, j, shls_slice, + GTOnr2e_fill_s1(intor, fprescreen, eri, buf, comp, i, j, + shls_slice, ao_loc, cintopt, atm, natm, bas, nbas, env); } //free(buf); } diff --git a/pyscf_ipu/electron_repulsion/grad/libcint.py b/pyscf_ipu/electron_repulsion/grad/libcint.py index e90cdc6..99cdbdc 100644 --- a/pyscf_ipu/electron_repulsion/grad/libcint.py +++ b/pyscf_ipu/electron_repulsion/grad/libcint.py @@ -160,131 +160,151 @@ def grad(self, intor, which_integral, N, comp=None, hermi=0, aosym='s1', out=Non return result +one_elect =False +if one_elect: + us = intor1e(mol, 'int1e_kin', N, comp=1) + truth = mol.intor('int1e_kin', comp=1) + ovlp = np.asarray( grad(mol, "int1e_kin", INT1E_KIN, N, 1)) + print(np.max(np.abs(ovlp.reshape(-1)-truth.reshape(-1)))) + + us = intor1e(mol, 'int1e_ovlp', N, comp=1) + truth = mol.intor('int1e_ovlp', comp=1) + ovlp = np.asarray( grad(mol, "int1e_ovlp", INT1E_OVLP, N, 1)) + print(np.max(np.abs(ovlp.reshape(-1)-truth.reshape(-1)))) + + us = intor1e(mol, 'int1e_nuc', N, comp=1) + truth = mol.intor('int1e_nuc', comp=1) + nuc = np.asarray( grad(mol, "int1e_nuc", INT1E_NUC, N, 1)) + print(np.max(np.abs(nuc.reshape(-1)-truth.reshape(-1)))) + + us = - intor1e(mol, 'int1e_ipkin', N, comp=3) + truth = - mol.intor('int1e_ipkin', comp=3) + ovlp = - np.transpose( np.asarray( grad(mol, "int1e_ipkin", INT1E_KIN_IP, N, 3)), (0, 2, 1)) + print(np.max(np.abs(ovlp.reshape(-1)-truth.reshape(-1)))) + + us = - intor1e(mol, 'int1e_ipovlp', N, comp=3) + truth = - mol.intor('int1e_ipovlp', comp=3) + print(truth.shape) + ovlp = - np.transpose( np.asarray( grad(mol, "int1e_ipovlp", INT1E_OVLP_IP, N, 3)), (0, 2, 1)) + print(np.max(np.abs(ovlp.reshape(-1)-truth.reshape(-1)))) + + us = - intor1e(mol, 'int1e_ipnuc', N, comp=3) + truth = - mol.intor('int1e_ipnuc', comp=3) + print(truth.shape) + nuc = - np.transpose( np.asarray( grad(mol, "int1e_ipnuc", INT1E_NUC_IP, N, 3)), (0, 2, 1)) + print(np.max(np.abs(nuc.reshape(-1)-truth.reshape(-1)))) + + +one_elect_forward = False + +if one_elect_forward: + print("one electron forward pass") + truth = mol.intor_symmetric('int1e_kin') # (N,N) + us = intor1e(mol,'int1e_kin', N, 1) # (N,N) + print(np.max(np.abs(truth-us))) + print(np.allclose(truth, us)) + # got kin and nuc, next overlap, then derivatives. + # perhaps then split over tiles => make faster. + kin = mol.intor_symmetric('int1e_kin').reshape(-1) # (N,N) + nuc = mol.intor_symmetric('int1e_nuc').reshape(-1) # (N,N) + ovlp = mol.intor_symmetric('int1e_ovlp').reshape(-1) # (N,N) + + kin1 = intor1e(mol, 'int1e_kin', N, 1).reshape(-1) # (N,N) + nuc1 = intor1e(mol, 'int1e_nuc', N, 1).reshape(-1) # (N,N) + ovlp1 = intor1e(mol, 'int1e_ovlp', N, 1).reshape(-1) # (N,N) + + kin2 = np.asarray(grad(mol, "int1e_kin", INT1E_KIN, N, 1)).reshape(-1) + nuc2 = np.asarray(grad(mol, "int1e_nuc", INT1E_NUC, N, 1)).reshape(-1) + ovlp2 = np.asarray(grad(mol, "int1e_ovlp", INT1E_OVLP, N, 1)).reshape(-1) + + print(kin) + print(kin1) + print(kin2) + + print(nuc) + print(nuc1) + print(nuc2) + + print(ovlp) + print(ovlp1) + print(ovlp2) + + exit() -us = intor1e(mol, 'int1e_kin', N, comp=1) -truth = mol.intor('int1e_kin', comp=1) -ovlp = np.asarray( grad(mol, "int1e_kin", INT1E_KIN, N, 1)) -print(np.max(np.abs(ovlp.reshape(-1)-truth.reshape(-1)))) - -us = intor1e(mol, 'int1e_ovlp', N, comp=1) -truth = mol.intor('int1e_ovlp', comp=1) -ovlp = np.asarray( grad(mol, "int1e_ovlp", INT1E_OVLP, N, 1)) -print(np.max(np.abs(ovlp.reshape(-1)-truth.reshape(-1)))) - -us = intor1e(mol, 'int1e_nuc', N, comp=1) -truth = mol.intor('int1e_nuc', comp=1) -nuc = np.asarray( grad(mol, "int1e_nuc", INT1E_NUC, N, 1)) -print(np.max(np.abs(nuc.reshape(-1)-truth.reshape(-1)))) - -us = - intor1e(mol, 'int1e_ipkin', N, comp=3) -truth = - mol.intor('int1e_ipkin', comp=3) -ovlp = - np.transpose( np.asarray( grad(mol, "int1e_ipkin", INT1E_KIN_IP, N, 3)), (0, 2, 1)) -print(np.max(np.abs(ovlp.reshape(-1)-truth.reshape(-1)))) - -us = - intor1e(mol, 'int1e_ipovlp', N, comp=3) -truth = - mol.intor('int1e_ipovlp', comp=3) -print(truth.shape) -ovlp = - np.transpose( np.asarray( grad(mol, "int1e_ipovlp", INT1E_OVLP_IP, N, 3)), (0, 2, 1)) -print(np.max(np.abs(ovlp.reshape(-1)-truth.reshape(-1)))) - -us = - intor1e(mol, 'int1e_ipnuc', N, comp=3) -truth = - mol.intor('int1e_ipnuc', comp=3) -print(truth.shape) -nuc = - np.transpose( np.asarray( grad(mol, "int1e_ipnuc", INT1E_NUC_IP, N, 3)), (0, 2, 1)) -print(np.max(np.abs(nuc.reshape(-1)-truth.reshape(-1)))) - - -'''truth = - mol.intor('int1e_ipovlp', comp=3).reshape(-1) -us = - intor1e(mol, 'int1e_ipovlp', N, comp=3).reshape(-1) -print(truth) -print(us) -ovlp = np.asarray(grad(mol, "int1e_ipovlp", INT1E_OVLP_IP, N, 3)).reshape(-1) -print(ovlp) -print(np.max(np.abs(ovlp-truth)))''' - -exit() - - -print("one electron forward pass") -truth = mol.intor_symmetric('int1e_kin') # (N,N) -us = intor1e(mol,'int1e_kin', N, 1) # (N,N) -print(np.max(np.abs(truth-us))) -print(np.allclose(truth, us)) -# got kin and nuc, next overlap, then derivatives. -# perhaps then split over tiles => make faster. -kin = mol.intor_symmetric('int1e_kin').reshape(-1) # (N,N) -nuc = mol.intor_symmetric('int1e_nuc').reshape(-1) # (N,N) -ovlp = mol.intor_symmetric('int1e_ovlp').reshape(-1) # (N,N) - -kin1 = intor1e(mol, 'int1e_kin', N, 1).reshape(-1) # (N,N) -nuc1 = intor1e(mol, 'int1e_nuc', N, 1).reshape(-1) # (N,N) -ovlp1 = intor1e(mol, 'int1e_ovlp', N, 1).reshape(-1) # (N,N) +def getints4c(intor_name, atm, bas, env, N, shls_slice=None, comp=1, + aosym='s1', ao_loc=None, cintopt=None, out=None): + print(intor_name) + c_atm = atm.ctypes.data_as(ctypes.c_void_p) + c_bas = bas.ctypes.data_as(ctypes.c_void_p) + natm = atm.shape[0] + nbas = bas.shape[0] + ao_loc = make_loc(bas, intor_name) -kin2 = np.asarray(grad(mol, "int1e_kin", INT1E_KIN, N, 1)).reshape(-1) -nuc2 = np.asarray(grad(mol, "int1e_nuc", INT1E_NUC, N, 1)).reshape(-1) -ovlp2 = np.asarray(grad(mol, "int1e_ovlp", INT1E_OVLP, N, 1)).reshape(-1) + shls_slice = (0, nbas, 0, nbas, 0, nbas, 0, nbas) + + shape = [comp, N, N, N, N] + + drv = libcgto.GTOnr2e_fill_drv + fill = getattr(libcgto, 'GTOnr2e_fill_'+aosym) + print() + out = numpy.ndarray(shape, buffer=out) -print(kin) -print(kin1) -print(kin2) + # type + float32 = "#define dtype float" in open("_libcint.c", "r").read() + if float32: + out = out.astype(np.float32) + env = env.astype(np.float32) -print(nuc) -print(nuc1) -print(nuc2) + c_env = env.ctypes.data_as(ctypes.c_void_p) + #ic| intor_name: 'int2e_sph', 'GTOnr2e_fill_drv' -print(ovlp) -print(ovlp1) -print(ovlp2) + cintopt = None + prescreen = lib.c_null_ptr() + ic(intor_name, "GTOnr2e_fill_drv", 'GTOnr2e_fill_'+aosym) + drv(getattr(libcgto, intor_name), fill, prescreen, + out.ctypes.data_as(ctypes.c_void_p), ctypes.c_int(comp), + (ctypes.c_int*8)(*shls_slice), + ao_loc.ctypes.data_as(ctypes.c_void_p), cintopt, + c_atm, ctypes.c_int(natm), c_bas, ctypes.c_int(nbas), c_env) -exit() + if comp == 1: + out = out[0] + return out +def intor(self, intor, N, comp=None, hermi=0, aosym='s1', out=None, shls_slice=None, grids=None): + return getints4c(intor, self._atm, self._bas, self._env, N, None, comp, "s1", None, None, None) +truth = mol.intor("int2e_sph") +us = intor(mol, "int2e_sph", N, 1) +print(us.reshape(-1)) +print(truth.reshape(-1)) -truth = mol.intor_symmetric('int1e_nuc') # (N,N) -us = intor1e(mol,'int1e_nuc', N, 1) # (N,N) -print(np.max(np.abs(truth-us))) -#assert np.allclose(truth, us) -print(np.allclose(truth, us)) -truth = mol.intor_symmetric('int1e_ovlp') # (N,N) -us = intor1e(mol, 'int1e_ovlp', N, 1) # (N,N) print(np.max(np.abs(truth-us))) +#assert np.allclose(truth, us ) print(np.allclose(truth, us)) -#assert np.allclose(truth, us) -print("\none electron backward ") -truth = - mol.intor('int1e_ipovlp', comp=3) -us = -intor1e(mol,'int1e_ipovlp', N, comp=3) -print(np.max(np.abs(truth-us))) -#assert np.allclose(truth, us) -print(np.allclose(truth, us)) -truth = - mol.intor('int1e_ipkin', comp=3) -us = - intor1e(mol, 'int1e_ipkin', N, comp=3) -print(np.max(np.abs(truth-us))) -#assert np.allclose(truth, us) -print(np.allclose(truth, us)) -truth = - mol.intor('int1e_ipnuc', comp=3) -us = - intor1e(mol,'int1e_ipnuc', N, comp=3) -print(np.max(np.abs(truth-us))) -#assert np.allclose(truth, us) -print(np.allclose(truth, us)) -#mol.intor('int1e_iprinv', comp=3) -truth = mol.intor('int1e_iprinv') -us = intor1e(mol, "int1e_iprinv", N, 3) +'''truth = mol.intor("int2e_ip1") +us = intor(mol, "int2e_ip1_sph", N, 3) +print() +print("ERI grad") +print(truth.reshape(-1)) +print(us.reshape(-1)) print(np.max(np.abs(truth-us))) -#assert np.allclose(truth, us) -print(np.allclose(truth, us)) +print() +exit()''' + + def getints4c(intor_name, atm, bas, env, N, shls_slice=None, comp=1, aosym='s1', ao_loc=None, cintopt=None, out=None): print(intor_name) - c_atm = atm.ctypes.data_as(ctypes.c_void_p) - c_bas = bas.ctypes.data_as(ctypes.c_void_p) + #c_atm = atm.ctypes.data_as(ctypes.c_void_p) + #c_bas = bas.ctypes.data_as(ctypes.c_void_p) natm = atm.shape[0] nbas = bas.shape[0] - ao_loc = make_loc(bas, intor_name) shls_slice = (0, nbas, 0, nbas, 0, nbas, 0, nbas) @@ -300,35 +320,83 @@ def getints4c(intor_name, atm, bas, env, N, shls_slice=None, comp=1, out = out.astype(np.float32) env = env.astype(np.float32) - c_env = env.ctypes.data_as(ctypes.c_void_p) + #c_env = env.ctypes.data_as(ctypes.c_void_p) + #ic| intor_name: 'int2e_sph', 'GTOnr2e_fill_drv' cintopt = None prescreen = lib.c_null_ptr() - drv(getattr(libcgto, intor_name), fill, prescreen, + ic(intor_name, "GTOnr2e_fill_drv", 'GTOnr2e_fill_'+aosym) + '''drv(getattr(libcgto, intor_name), fill, prescreen, out.ctypes.data_as(ctypes.c_void_p), ctypes.c_int(comp), (ctypes.c_int*8)(*shls_slice), ao_loc.ctypes.data_as(ctypes.c_void_p), cintopt, - c_atm, ctypes.c_int(natm), c_bas, ctypes.c_int(nbas), c_env) + c_atm, ctypes.c_int(natm), c_bas, ctypes.c_int(nbas), c_env)''' + + + from tessellate_ipu import create_ipu_tile_primitive, ipu_cycle_count, tile_map, tile_put_sharded, tile_put_replicated + vertex_filename = osp.join(osp.dirname(__file__), "grad.cpp") + #mat, shls_slice, ao_loc, atm, bas, env + grad = create_ipu_tile_primitive( + "Int2e" , + "Int2e" , + inputs=["mat", "shls_slice", "ao_loc", "atm", "bas", "env", "natm", "nbas", "which_integral"], + outputs={"out": 0}, + gp_filename=vertex_filename, + perf_estimate=100, + ) + + + #intor_name, N, atm, bas, env, shls_slice, comp, hermi, ao_loc, cintopt, out=\ + #intor_name+"_sph", N, self._atm, self._bas, self._env, shls_slice, comp, hermi, None, None, out + + natm = atm.shape[0] + nbas = bas.shape[0] + + prefix = 'GTO' + + dtype = numpy.double + drv_name = prefix + 'int2c' + + + # type + float32 = "#define dtype float" in open("_libcint.c", "r").read() + if float32: + out = out.astype(np.float32) + env = env.astype(np.float32) + + + out = tile_put_replicated(jnp.array(out, dtype=jnp.float32), (1,)) + shls_slice = tile_put_replicated(jnp.array(shls_slice, dtype=jnp.int32), (1,)) + ao_loc = tile_put_replicated(jnp.array(ao_loc, dtype=jnp.int32), (1,)) + atm = tile_put_replicated(jnp.array(atm, dtype=jnp.int32), (1,)) + bas = tile_put_replicated(jnp.array(bas, dtype=jnp.int32), (1,)) + env = tile_put_replicated(jnp.array(env, dtype=jnp.float32), (1,)) + natm = tile_put_replicated(jnp.array(natm, dtype=jnp.int32), (1,)) + nbas = tile_put_replicated(jnp.array(nbas, dtype=jnp.int32), (1,)) + + which_integral = 0 + which_integral = tile_put_replicated(np.array(which_integral, dtype=jnp.int32), (1,)) + + value = tile_map(grad, out, shls_slice, ao_loc, atm, bas, env, natm, nbas, which_integral) + + out = value.array # value.array[0] + print(out.shape) if comp == 1: out = out[0] return out def intor(self, intor, N, comp=None, hermi=0, aosym='s1', out=None, shls_slice=None, grids=None): - return getints4c(intor, self._atm, self._bas, self._env, N, None, comp, "s1", None, None, None) + ao_loc = make_loc(mol._bas, intor) + return np.asarray(jax.jit(getints4c, static_argnums=(0,4,5,6,7,9,10)) + (intor, self._atm, self._bas, self._env, N, None, comp, "s1", ao_loc, None, None)) -truth = mol.intor("int2e_sph") -us = intor(mol, "int2e_sph", N, 1) +eri = True +if eri: + us_ipu = intor(mol, "int2e_sph", N, 1) + print(us_ipu.reshape(-1)) + print(np.max(np.abs(truth-us_ipu))) -print(np.max(np.abs(truth-us))) -#assert np.allclose(truth, us ) -print(np.allclose(truth, us)) -truth = mol.intor("int2e_ip1") -us = intor(mol, "int2e_ip1_sph", N, 3) -print(np.max(np.abs(truth-us))) #assert np.allclose(truth, us ) -print(np.allclose(truth, us)) - -print("PASSED") From 77175ed2795afec69106bcdaae19d24ce7f7f876 Mon Sep 17 00:00:00 2001 From: alexandermath Date: Sat, 30 Sep 2023 14:50:01 +0000 Subject: [PATCH 12/27] Got derivative of ERI. --- pyscf_ipu/electron_repulsion/grad/_libcint.c | 226 ++++++++++++------ pyscf_ipu/electron_repulsion/grad/grad.cpp | 229 +++++++++++++++++++ pyscf_ipu/electron_repulsion/grad/libcint.py | 52 +++-- 3 files changed, 418 insertions(+), 89 deletions(-) create mode 100644 pyscf_ipu/electron_repulsion/grad/grad.cpp diff --git a/pyscf_ipu/electron_repulsion/grad/_libcint.c b/pyscf_ipu/electron_repulsion/grad/_libcint.c index aacf704..f76ce80 100644 --- a/pyscf_ipu/electron_repulsion/grad/_libcint.c +++ b/pyscf_ipu/electron_repulsion/grad/_libcint.c @@ -228,6 +228,9 @@ int INT1E_KIN_IP = 3; int INT1E_NUC_IP = 4; int INT1E_OVLP_IP = 5; +int INT2E_SPH = 6; +int INT2E_IP1_SPH = 7; + FINT CINTlen_cart(const FINT l); FINT CINTlen_spinor(const FINT bas_id, const FINT *bas); @@ -6144,55 +6147,73 @@ ALL_CINT1E_FORTRAN_(int1e_ipprinvp) void CINTgout2e_int2e_ip1(dtype *gout, -dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { -FINT nf = envs->nf; -FINT nrys_roots = envs->nrys_roots; -FINT ix, iy, iz, i, n; -dtype *g0 = g; -dtype *g1 = g0 + envs->g_size * 3; -G2E_D_I(g1, g0, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); -dtype s[3]; -for (n = 0; n < nf; n++) { -ix = idx[0+n*3]; -iy = idx[1+n*3]; -iz = idx[2+n*3]; -switch (nrys_roots) { -case 1: -s[0] = + g1[ix+0]*g0[iy+0]*g0[iz+0]; -s[1] = + g0[ix+0]*g1[iy+0]*g0[iz+0]; -s[2] = + g0[ix+0]*g0[iy+0]*g1[iz+0]; -break; -case 2: -s[0] = + g1[ix+0]*g0[iy+0]*g0[iz+0]+ g1[ix+1]*g0[iy+1]*g0[iz+1]; -s[1] = + g0[ix+0]*g1[iy+0]*g0[iz+0]+ g0[ix+1]*g1[iy+1]*g0[iz+1]; -s[2] = + g0[ix+0]*g0[iy+0]*g1[iz+0]+ g0[ix+1]*g0[iy+1]*g1[iz+1]; -break; -case 3: -s[0] = + g1[ix+0]*g0[iy+0]*g0[iz+0]+ g1[ix+1]*g0[iy+1]*g0[iz+1]+ g1[ix+2]*g0[iy+2]*g0[iz+2]; -s[1] = + g0[ix+0]*g1[iy+0]*g0[iz+0]+ g0[ix+1]*g1[iy+1]*g0[iz+1]+ g0[ix+2]*g1[iy+2]*g0[iz+2]; -s[2] = + g0[ix+0]*g0[iy+0]*g1[iz+0]+ g0[ix+1]*g0[iy+1]*g1[iz+1]+ g0[ix+2]*g0[iy+2]*g1[iz+2]; -break; -case 4: -s[0] = + g1[ix+0]*g0[iy+0]*g0[iz+0]+ g1[ix+1]*g0[iy+1]*g0[iz+1]+ g1[ix+2]*g0[iy+2]*g0[iz+2]+ g1[ix+3]*g0[iy+3]*g0[iz+3]; -s[1] = + g0[ix+0]*g1[iy+0]*g0[iz+0]+ g0[ix+1]*g1[iy+1]*g0[iz+1]+ g0[ix+2]*g1[iy+2]*g0[iz+2]+ g0[ix+3]*g1[iy+3]*g0[iz+3]; -s[2] = + g0[ix+0]*g0[iy+0]*g1[iz+0]+ g0[ix+1]*g0[iy+1]*g1[iz+1]+ g0[ix+2]*g0[iy+2]*g1[iz+2]+ g0[ix+3]*g0[iy+3]*g1[iz+3]; -break; -default: -for (i = 0; i < 3; i++) { s[i] = 0; } -for (i = 0; i < nrys_roots; i++) { -s[0] += g1[ix+i] * g0[iy+i] * g0[iz+i]; -s[1] += g0[ix+i] * g1[iy+i] * g0[iz+i]; -s[2] += g0[ix+i] * g0[iy+i] * g1[iz+i]; -} break;} -if (gout_empty) { -gout[n*3+0] = + s[0]; -gout[n*3+1] = + s[1]; -gout[n*3+2] = + s[2]; -} else { -gout[n*3+0] += + s[0]; -gout[n*3+1] += + s[1]; -gout[n*3+2] += + s[2]; -}}} + dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { + //printf("inside cintgout2e_int2e_ip1\n"); + FINT nf = envs->nf; + //printf("nf %d\n", nf); + FINT nrys_roots = envs->nrys_roots; + FINT ix, iy, iz, i, n; + dtype *g0 = g; + dtype *g1 = g0 + envs->g_size * 3; + G2E_D_I(g1, g0, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); + dtype s[3]; + //printf("before for loop;\n"); + for (n = 0; n < nf; n++) { + //printf("for loop: %d / %d root=%d\n", n, nf, nrys_roots); + ix = idx[0+n*3]; + iy = idx[1+n*3]; + iz = idx[2+n*3]; + //printf("before switch\n"); + switch (nrys_roots) { + case 1: + //printf("case 1\n"); + s[0] = + g1[ix+0]*g0[iy+0]*g0[iz+0]; + s[1] = + g0[ix+0]*g1[iy+0]*g0[iz+0]; + s[2] = + g0[ix+0]*g0[iy+0]*g1[iz+0]; + break; + case 2: + //printf("case 2\n"); + s[0] = + g1[ix+0]*g0[iy+0]*g0[iz+0]+ g1[ix+1]*g0[iy+1]*g0[iz+1]; + s[1] = + g0[ix+0]*g1[iy+0]*g0[iz+0]+ g0[ix+1]*g1[iy+1]*g0[iz+1]; + s[2] = + g0[ix+0]*g0[iy+0]*g1[iz+0]+ g0[ix+1]*g0[iy+1]*g1[iz+1]; + break; + case 3: + //printf("case 3\n"); + s[0] = + g1[ix+0]*g0[iy+0]*g0[iz+0]+ g1[ix+1]*g0[iy+1]*g0[iz+1]+ g1[ix+2]*g0[iy+2]*g0[iz+2]; + s[1] = + g0[ix+0]*g1[iy+0]*g0[iz+0]+ g0[ix+1]*g1[iy+1]*g0[iz+1]+ g0[ix+2]*g1[iy+2]*g0[iz+2]; + s[2] = + g0[ix+0]*g0[iy+0]*g1[iz+0]+ g0[ix+1]*g0[iy+1]*g1[iz+1]+ g0[ix+2]*g0[iy+2]*g1[iz+2]; + break; + case 4: + //printf("case 4\n"); + s[0] = + g1[ix+0]*g0[iy+0]*g0[iz+0]+ g1[ix+1]*g0[iy+1]*g0[iz+1]+ g1[ix+2]*g0[iy+2]*g0[iz+2]+ g1[ix+3]*g0[iy+3]*g0[iz+3]; + s[1] = + g0[ix+0]*g1[iy+0]*g0[iz+0]+ g0[ix+1]*g1[iy+1]*g0[iz+1]+ g0[ix+2]*g1[iy+2]*g0[iz+2]+ g0[ix+3]*g1[iy+3]*g0[iz+3]; + s[2] = + g0[ix+0]*g0[iy+0]*g1[iz+0]+ g0[ix+1]*g0[iy+1]*g1[iz+1]+ g0[ix+2]*g0[iy+2]*g1[iz+2]+ g0[ix+3]*g0[iy+3]*g1[iz+3]; + break; + default: + //printf("case default \n"); + for (i = 0; i < 3; i++) { s[i] = 0; } + for (i = 0; i < nrys_roots; i++) { + s[0] += g1[ix+i] * g0[iy+i] * g0[iz+i]; + s[1] += g0[ix+i] * g1[iy+i] * g0[iz+i]; + s[2] += g0[ix+i] * g0[iy+i] * g1[iz+i]; + } + break; + } + //printf("after switching \n"); + if (gout_empty) { + gout[n*3+0] = + s[0]; + gout[n*3+1] = + s[1]; + gout[n*3+2] = + s[2]; + } + else { + gout[n*3+0] += + s[0]; + gout[n*3+1] += + s[1]; + gout[n*3+2] += + s[2]; + } + //printf("first for loop over\n"); + } + //printf("done. \n"); +} void int2e_ip1_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { FINT ng[] = {1, 0, 0, 0, 1, 1, 1, 3}; CINTall_2e_optimizer(opt, ng, atm, natm, bas, nbas, env); @@ -6212,13 +6233,16 @@ return CINT2e_drv(out, dims, &envs, opt, cache);//, &c2s_cart_2e1); CACHE_SIZE_T int2e_ip1_sph(dtype *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {1, 0, 0, 0, 1, 1, 1, 3}; + WHICH_INTEGRAL = INT2E_IP1_SPH; CINTEnvVars envs; + printf("int2e_ip1_sph before init env\n"); CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); - #ifdef __cplusplus + printf("int2e_ip1_sph after init env\n"); + /*#ifdef __cplusplus envs.f_gout = (void (*)(...))&CINTgout2e_int2e_ip1; #else envs.f_gout = &CINTgout2e_int2e_ip1; - #endif + #endif*/ return CINT2e_drv(out, dims, &envs, opt, cache);//, &c2s_sph_2e1); } /*CACHE_SIZE_T int2e_ip1_spinor(dtype *out, FINT *dims, FINT *shls, @@ -16206,6 +16230,8 @@ void CINTx1j_grids(dtype *f, dtype *g, dtype *rj, #define realbas bas +int version_f_g0_2d4d = -1; + void CINTinit_int2e_EnvVars(CINTEnvVars *envs, FINT *ng, FINT *shls, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { @@ -16341,20 +16367,26 @@ void CINTinit_int2e_EnvVars(CINTEnvVars *envs, FINT *ng, FINT *shls, #ifdef __cplusplus if (rys_order <= 2) { envs->f_g0_2d4d = (void (*)(...))&CINTg0_2e_2d4d_unrolled; + version_f_g0_2d4d = 0; if (rys_order != nrys_roots) { envs->f_g0_2d4d = (void (*)(...))&CINTsrg0_2e_2d4d_unrolled; + version_f_g0_2d4d = 1; } } else if (kbase) { if (ibase) { envs->f_g0_2d4d = (void (*)(...))&CINTg0_2e_ik2d4d; + version_f_g0_2d4d = 2; } else { envs->f_g0_2d4d = (void (*)(...))&CINTg0_2e_kj2d4d; + version_f_g0_2d4d = 3; } } else { if (ibase) { envs->f_g0_2d4d = (void (*)(...))&CINTg0_2e_il2d4d; + version_f_g0_2d4d = 4; } else { envs->f_g0_2d4d = (void (*)(...))&CINTg0_2e_lj2d4d; + version_f_g0_2d4d = 5; } } envs->f_g0_2e = (int (*)(...))&CINTg0_2e; @@ -20744,7 +20776,38 @@ FINT CINTg0_2e(dtype *g, dtype *rij, dtype *rkl, dtype cutoff, CINTEnvVars *envs w[irys] *= fac1; } - (*envs->f_g0_2d4d)(g, &bc, envs); + //(*envs->f_g0_2d4d)(g, &bc, envs); + if (version_f_g0_2d4d == 0){ CINTg0_2e_2d4d_unrolled(g, &bc, envs); } + else if (version_f_g0_2d4d == 1){ CINTsrg0_2e_2d4d_unrolled(g, &bc, envs); } + else if (version_f_g0_2d4d == 2){ CINTg0_2e_ik2d4d(g, &bc, envs); } + else if (version_f_g0_2d4d == 3){ CINTg0_2e_kj2d4d(g, &bc, envs); } + else if (version_f_g0_2d4d == 4){ CINTg0_2e_il2d4d(g, &bc, envs); } + else if (version_f_g0_2d4d == 5){ CINTg0_2e_lj2d4d(g, &bc, envs); } + + /*if (rys_order <= 2) { + envs->f_g0_2d4d = (void (*)(...))&CINTg0_2e_2d4d_unrolled; + version_f_g0_2d4d = 0 + if (rys_order != nrys_roots) { + envs->f_g0_2d4d = (void (*)(...))&CINTsrg0_2e_2d4d_unrolled; + version_f_g0_2d4d = 1 + } + } else if (kbase) { + if (ibase) { + envs->f_g0_2d4d = (void (*)(...))&CINTg0_2e_ik2d4d; + version_f_g0_2d4d = 2 + } else { + envs->f_g0_2d4d = (void (*)(...))&CINTg0_2e_kj2d4d; + version_f_g0_2d4d = 3 + } + } else { + if (ibase) { + envs->f_g0_2d4d = (void (*)(...))&CINTg0_2e_il2d4d; + version_f_g0_2d4d = 4 + } else { + envs->f_g0_2d4d = (void (*)(...))&CINTg0_2e_lj2d4d; + version_f_g0_2d4d = 5 + } + }*/ return 1; } @@ -21294,6 +21357,7 @@ FINT CINT2e_loop_nopt(dtype *gctr, CINTEnvVars *envs, dtype *cache, FINT *empty) *iempty = 1; } for (ip = 0; ip < i_prim; ip++, pdata_ij++) { + printf("[%d/%d]\n", ip, i_prim); if (pdata_ij->cceij > eijcutoff) { goto i_contracted; } @@ -21310,11 +21374,25 @@ FINT CINT2e_loop_nopt(dtype *gctr, CINTEnvVars *envs, dtype *cache, FINT *empty) // todo; //if ((*envs->f_g0_2e)(g, rij, rkl, cutoff, envs)) { // (*envs->f_gout)(gout, g, idx, envs, *gempty); + printf("pre cintg0_2e\n"); if (CINTg0_2e(g, rij, rkl, cutoff, envs)) { - CINTgout2e(gout, g, idx, envs, *gempty); + printf("which_int: \n", WHICH_INTEGRAL); + if (WHICH_INTEGRAL == INT2E_SPH){ + printf("CINTgout2e\n"); + CINTgout2e(gout, g, idx, envs, *gempty); + } + else if (WHICH_INTEGRAL == INT2E_IP1_SPH){ + printf("cintgout2e_int2e_ip1\n"); + CINTgout2e_int2e_ip1(gout, g, idx, envs, *gempty); + } + printf("going on?\n"); + PRIM2CTR(i, gout, len0); + printf("after primt2ctr\n"); } + printf("a\n"); i_contracted: ; + printf("b\n"); } if (!*iempty) { PRIM2CTR(j, gctri, leni); @@ -21923,7 +22001,9 @@ CACHE_SIZE_T CINT2e_drv(dtype *out, FINT *dims, CINTEnvVars *envs, CINTOpt *opt, + ((x_ctr[2]==1) << 1) + (x_ctr[3]==1); CINTf_2e_loop[n](gctr, envs, cache, &empty); } else {*/ - CINT2e_loop_nopt(gctr, envs, cache, &empty); + printf("before cint2e_loop_nopt\n"); + CINT2e_loop_nopt(gctr, envs, cache, &empty); + printf("after cint2e_loop_nopt\n"); //} //return !empty; //skip need for allthe translation (memory expensive) @@ -22284,7 +22364,7 @@ CACHE_SIZE_T int2e_sph(dtype *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { FINT ng[] = {0, 0, 0, 0, 0, 1, 1, 1}; - + WHICH_INTEGRAL = INT2E_SPH; CINTEnvVars envs; CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); @@ -27894,15 +27974,16 @@ int GTOmax_cache_size(int (*intor)(), int *shls_slice, int ncenter, void GTOnr2e_fill_s1(int (*intor)(...), int (*fprescreen)(...), dtype *eri, dtype *buf, int comp, int ishp, int jshp, int *shls_slice, int *ao_loc, CINTOpt *cintopt, - int *atm, int natm, int *bas, int nbas, dtype *env) + int *atm, int natm, int *bas, int nbas, dtype *env, int _WHICH_INTEGRAL) #else void GTOnr2e_fill_s1(int (*intor)(), int (*fprescreen)(), dtype *eri, dtype *buf, int comp, int ishp, int jshp, int *shls_slice, int *ao_loc, CINTOpt *cintopt, - int *atm, int natm, int *bas, int nbas, dtype *env) + int *atm, int natm, int *bas, int nbas, dtype *env, int _WHICH_INTEGRAL) #endif { + WHICH_INTEGRAL = WHICH_INTEGRAL; int ish0 = shls_slice[0]; int ish1 = shls_slice[1]; int jsh0 = shls_slice[2]; @@ -27936,6 +28017,7 @@ void GTOnr2e_fill_s1(int (*intor)(), int (*fprescreen)(), shls[0] = ish; shls[1] = jsh; + printf("Which_integral %d\n", WHICH_INTEGRAL); for (ksh = ksh0; ksh < ksh1; ksh++) { @@ -27949,11 +28031,24 @@ void GTOnr2e_fill_s1(int (*intor)(), int (*fprescreen)(), dijk = dij * dk; dijkl = dijk * dl; cache = buf + dijkl * comp; - if ( + + FINT not_empty; + if (WHICH_INTEGRAL == INT2E_SPH){ + //printf(">> int2e_sph\n"); + not_empty = int2e_sph(buf, NULL, shls, atm, natm, bas, nbas, env, cintopt, cache); + //printf("%d\n", not_empty); + } + else if (WHICH_INTEGRAL == INT2E_IP1_SPH){ + printf(">> int2e_ip_sph\n"); + not_empty = int2e_ip1_sph(buf, NULL, shls, atm, natm, bas, nbas, env, cintopt, cache); + } + + if (not_empty //(*fprescreen)(shls, atm, bas, env) && //(*intor)(buf, NULL, shls, atm, natm, bas, nbas, env, cintopt, cache) - int2e_sph(buf, NULL, shls, atm, natm, bas, nbas, env, cintopt, cache) + //int2e_sph(buf, NULL, shls, atm, natm, bas, nbas, env, cintopt, cache) ) { + //printf("inside\n"); eri0 = eri + k0*nl+l0; buf0 = buf; for (icomp = 0; icomp < comp; icomp++) { @@ -28394,21 +28489,24 @@ static int no_prescreen() void GTOnr2e_fill_drv(int (*intor)(...), void (*fill)(...), int (*fprescreen)(...), dtype *eri, int comp, int *shls_slice, int *ao_loc, CINTOpt *cintopt, - int *atm, int natm, int *bas, int nbas, dtype *env) + int *atm, int natm, int *bas, int nbas, dtype *env, int _WHICH_INTEGRAL) #else void GTOnr2e_fill_drv(int (*intor)(), void (*fill)(), int (*fprescreen)(), dtype *eri, int comp, int *shls_slice, int *ao_loc, CINTOpt *cintopt, - int *atm, int natm, int *bas, int nbas, dtype *env) + int *atm, int natm, int *bas, int nbas, dtype *env, _WHICH_INTEGRAL) #endif { + WHICH_INTEGRAL = _WHICH_INTEGRAL; + printf("GTOnr2e_fill_drv, comp=%d, which_integral=%d\n", comp, WHICH_INTEGRAL); + /*printf("integral %d\n", WHICH_INTEGRAL); if (fprescreen == NULL) { #ifdef __cplusplus fprescreen = (int (*)(...))no_prescreen; #else fprescreen = no_prescreen; #endif - } + }*/ const int ish0 = shls_slice[0]; const int ish1 = shls_slice[1]; @@ -28433,10 +28531,10 @@ void GTOnr2e_fill_drv(int (*intor)(), void (*fill)(), int (*fprescreen)(), for (ij = 0; ij < nish*njsh; ij++) { i = ij / njsh; j = ij % njsh; - //printf("loop: %d\n", ij); + printf("loop: %d\n", ij); //(*fill)(intor, fprescreen, eri, buf, comp, i, j, shls_slice, GTOnr2e_fill_s1(intor, fprescreen, eri, buf, comp, i, j, - shls_slice, ao_loc, cintopt, atm, natm, bas, nbas, env); + shls_slice, ao_loc, cintopt, atm, natm, bas, nbas, env, WHICH_INTEGRAL); } //free(buf); } diff --git a/pyscf_ipu/electron_repulsion/grad/grad.cpp b/pyscf_ipu/electron_repulsion/grad/grad.cpp new file mode 100644 index 0000000..d494b24 --- /dev/null +++ b/pyscf_ipu/electron_repulsion/grad/grad.cpp @@ -0,0 +1,229 @@ +#include +#include +#include +#include +#include +#include +#include "poplar/TileConstants.hpp" +#include + +using namespace poplar; + +#ifdef __IPU__ +// Use the IPU intrinsics +#include +#include +#define NAMESPACE ipu +#else +// Use the std functions +#include +#define NAMESPACE std +#endif + +//#include "grad.c" +#include "_libcint.c" + +void test(int* shls){ + printf("shls %d %d ", shls[0], shls[1]); + + +} + +class Grad : public Vertex { +public: + //"mat", "shls_slice", "ao_loc", "atm", "bas", "env" + Input> mat; + Input> shls_slice; + Input> ao_loc; + Input> atm; + Input> bas; + Input> env; + Input> natm; + Input> nbas; + Input> which_integral; + + Output> out; + + bool compute() { + + //GTOint2c(int (*intor)(), dtype *mat, int comp, int hermi, + // int *shls_slice, int *ao_loc, CINTOpt *opt, + // int *atm, int natm, int *bas, int nbas, dtype *env) + //int natm = 1; + //int nbas = 1; + float _env[200]; + int _bas[200]; + int _atm[200]; + int _shls_slice[200]; + int _ao_loc[200]; + float _mat[mat.size()]; + + //for (int i = 0; i < _mat.size(); i++) _mat[i] = mat[i]; + + for (int i = 0; i < 200; i++){ + _env[i]=0; + _bas[i]=0; + _atm[i]=0; + _shls_slice[i]=0; + _ao_loc[i]=0; + } + + for (int i = 0; i < env.size(); i++){ _env[i] = env.data()[i]; } + for (int i = 0; i < bas.size(); i++){ _bas[i] = bas.data()[i]; } + for (int i = 0; i < atm.size(); i++){ _atm[i] = atm.data()[i]; } + for (int i = 0; i < shls_slice.size(); i++){ _shls_slice[i] = shls_slice.data()[i]; } + for (int i = 0; i < ao_loc.size(); i++){ _ao_loc[i] = ao_loc.data()[i]; } + + + if (which_integral.data()[0] == INT1E_KIN){ + GTOint2c( + (int (*)(dtype *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache)) + int1e_kin_sph, out.data(), 1, 0, _shls_slice, _ao_loc, NULL, _atm, natm.data()[0], _bas, nbas.data()[0], _env); + } + else if (which_integral.data()[0] == INT1E_NUC){ + GTOint2c( + (int (*)(dtype *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache)) + int1e_nuc_sph, out.data(), 1, 0, _shls_slice, _ao_loc, NULL, _atm, natm.data()[0], _bas, nbas.data()[0], _env); + } + else if (which_integral.data()[0] == INT1E_OVLP){ + GTOint2c( + (int (*)(dtype *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache)) + int1e_ovlp_sph, out.data(), 1, 0, _shls_slice, _ao_loc, NULL, _atm, natm.data()[0], _bas, nbas.data()[0], _env); + } + if (which_integral.data()[0] == INT1E_OVLP_IP){ + GTOint2c( + (int (*)(dtype *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache)) + int1e_ipovlp_sph, out.data(), 3, 0, _shls_slice, _ao_loc, NULL, _atm, natm.data()[0], _bas, nbas.data()[0], _env); + } + else if (which_integral.data()[0] == INT1E_KIN_IP){ + GTOint2c( + (int (*)(dtype *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache)) + int1e_ipkin_sph, out.data(), 3, 0, _shls_slice, _ao_loc, NULL, _atm, natm.data()[0], _bas, nbas.data()[0], _env); + } + else if (which_integral.data()[0] == INT1E_NUC_IP){ + GTOint2c( + (int (*)(dtype *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache)) + int1e_ipnuc_sph, out.data(), 3, 0, _shls_slice, _ao_loc, NULL, _atm, natm.data()[0], _bas, nbas.data()[0], _env); + } + //GTOint2c((int (*)(...))int1e_kin_sph, out.data(), 1, 0, + //GTOint2c((int (*)(...))int1e_nuc_sph, out.data(), 1, 0, + //GTOint2c((int (*)(...))int1e_ovlp_sph, out.data(), 1, 0, _shls_slice, _ao_loc, NULL, _atm, natm.data()[0], _bas, nbas.data()[0], _env); + + /*int shls[2] = {7, 17}; + int ish, jsh; + for (int ij = 0; ij < 2*2; ij++) { + ish = ij / 2; + jsh = ij % 2; + if (ish > jsh) { + continue; + } + + ish += ish0; + jsh += jsh0; + printf("ish jsh %d %d\n", ish, jsh); + shls[0] = ish; + shls[1] = jsh; + test(shls); + }*/ + + + return true; + } +}; + + + + + +class Int2e : public Vertex { +public: + //"mat", "shls_slice", "ao_loc", "atm", "bas", "env" + Input> mat; + Input> shls_slice; + Input> ao_loc; + Input> atm; + Input> bas; + Input> env; + Input> natm; + Input> nbas; + Input> which_integral; + Input> comp; + + Output> out; + + bool compute() { + + //GTOint2c(int (*intor)(), dtype *mat, int comp, int hermi, + // int *shls_slice, int *ao_loc, CINTOpt *opt, + // int *atm, int natm, int *bas, int nbas, dtype *env) + //int natm = 1; + //int nbas = 1; + float _env[200]; + int _bas[200]; + int _atm[200]; + int _shls_slice[200]; + int _ao_loc[200]; + float _mat[mat.size()]; + + //for (int i = 0; i < _mat.size(); i++) _mat[i] = mat[i]; + + for (int i = 0; i < 200; i++){ + _env[i]=0; + _bas[i]=0; + _atm[i]=0; + _shls_slice[i]=0; + _ao_loc[i]=0; + } + + for (int i = 0; i < env.size(); i++){ _env[i] = env.data()[i]; } + for (int i = 0; i < bas.size(); i++){ + //if (i < 10) printf("bas[%d]=%d", i, bas.data()[i]); + _bas[i] = bas.data()[i]; + } + for (int i = 0; i < atm.size(); i++){ _atm[i] = atm.data()[i]; } + for (int i = 0; i < shls_slice.size(); i++){ _shls_slice[i] = shls_slice.data()[i]; } + for (int i = 0; i < ao_loc.size(); i++){ _ao_loc[i] = ao_loc.data()[i]; } + + /*GTOnr2e_fill_drv(int (*intor)(...), void (*fill)(...), int (*fprescreen)(...), + dtype *eri, int comp, + int *shls_slice, int *ao_loc, CINTOpt *cintopt, + int *atm, int natm, int *bas, int nbas, dtype *env)*/ + + GTOnr2e_fill_drv( + (int (*)(...))int2e_sph, + (void (*)(...))GTOnr2e_fill_s1, + NULL, + out.data(), comp.data()[0], _shls_slice, _ao_loc, NULL, + _atm, natm.data()[0], + _bas, nbas.data()[0], + _env, which_integral.data()[0] + ); + + + /*GTOint2c( + (int (*)(dtype *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache)) + int1e_kin_sph, out.data(), 1, 0, _shls_slice, _ao_loc, NULL, _atm, natm.data()[0], _bas, nbas.data()[0], _env);*/ + /*int shls[2] = {7, 17}; + int ish, jsh; + for (int ij = 0; ij < 2*2; ij++) { + ish = ij / 2; + jsh = ij % 2; + if (ish > jsh) { + continue; + } + + ish += ish0; + jsh += jsh0; + printf("ish jsh %d %d\n", ish, jsh); + shls[0] = ish; + shls[1] = jsh; + test(shls); + }*/ + + + return true; + } +}; + + + diff --git a/pyscf_ipu/electron_repulsion/grad/libcint.py b/pyscf_ipu/electron_repulsion/grad/libcint.py index 99cdbdc..e22f261 100644 --- a/pyscf_ipu/electron_repulsion/grad/libcint.py +++ b/pyscf_ipu/electron_repulsion/grad/libcint.py @@ -232,7 +232,7 @@ def grad(self, intor, which_integral, N, comp=None, hermi=0, aosym='s1', out=Non exit() def getints4c(intor_name, atm, bas, env, N, shls_slice=None, comp=1, - aosym='s1', ao_loc=None, cintopt=None, out=None): + aosym='s1', ao_loc=None, cintopt=None, out=None, which_integral=-1): print(intor_name) c_atm = atm.ctypes.data_as(ctypes.c_void_p) c_bas = bas.ctypes.data_as(ctypes.c_void_p) @@ -265,17 +265,19 @@ def getints4c(intor_name, atm, bas, env, N, shls_slice=None, comp=1, out.ctypes.data_as(ctypes.c_void_p), ctypes.c_int(comp), (ctypes.c_int*8)(*shls_slice), ao_loc.ctypes.data_as(ctypes.c_void_p), cintopt, - c_atm, ctypes.c_int(natm), c_bas, ctypes.c_int(nbas), c_env) + c_atm, ctypes.c_int(natm), c_bas, ctypes.c_int(nbas), c_env, which_integral) if comp == 1: out = out[0] return out -def intor(self, intor, N, comp=None, hermi=0, aosym='s1', out=None, shls_slice=None, grids=None): - return getints4c(intor, self._atm, self._bas, self._env, N, None, comp, "s1", None, None, None) +def intor(self, intor, N, comp=None, hermi=0, aosym='s1', out=None, shls_slice=None, grids=None, which_integral=-1): + return getints4c(intor, self._atm, self._bas, self._env, N, None, comp, "s1", None, None, None, which_integral) +INT2E_SPH=6 +INT2E_IP1_SPH=7 truth = mol.intor("int2e_sph") -us = intor(mol, "int2e_sph", N, 1) +us = intor(mol, "int2e_sph", N, 1, which_integral=INT2E_SPH) print(us.reshape(-1)) print(truth.reshape(-1)) @@ -285,21 +287,19 @@ def intor(self, intor, N, comp=None, hermi=0, aosym='s1', out=None, shls_slice=N -'''truth = mol.intor("int2e_ip1") -us = intor(mol, "int2e_ip1_sph", N, 3) +_truth = mol.intor("int2e_ip1") +_us = intor(mol, "int2e_ip1_sph", N, 3, which_integral=INT2E_IP1_SPH) print() print("ERI grad") -print(truth.reshape(-1)) -print(us.reshape(-1)) -print(np.max(np.abs(truth-us))) -print() -exit()''' +print(_truth.reshape(-1)) +print(_us.reshape(-1)) +print(np.max(np.abs(_truth-_us))) def getints4c(intor_name, atm, bas, env, N, shls_slice=None, comp=1, - aosym='s1', ao_loc=None, cintopt=None, out=None): + aosym='s1', ao_loc=None, cintopt=None, out=None, which_integral=-1): print(intor_name) #c_atm = atm.ctypes.data_as(ctypes.c_void_p) #c_bas = bas.ctypes.data_as(ctypes.c_void_p) @@ -339,13 +339,12 @@ def getints4c(intor_name, atm, bas, env, N, shls_slice=None, comp=1, grad = create_ipu_tile_primitive( "Int2e" , "Int2e" , - inputs=["mat", "shls_slice", "ao_loc", "atm", "bas", "env", "natm", "nbas", "which_integral"], + inputs=["mat", "shls_slice", "ao_loc", "atm", "bas", "env", "natm", "nbas", "which_integral", "comp"], outputs={"out": 0}, gp_filename=vertex_filename, perf_estimate=100, ) - #intor_name, N, atm, bas, env, shls_slice, comp, hermi, ao_loc, cintopt, out=\ #intor_name+"_sph", N, self._atm, self._bas, self._env, shls_slice, comp, hermi, None, None, out @@ -353,11 +352,9 @@ def getints4c(intor_name, atm, bas, env, N, shls_slice=None, comp=1, nbas = bas.shape[0] prefix = 'GTO' - dtype = numpy.double drv_name = prefix + 'int2c' - # type float32 = "#define dtype float" in open("_libcint.c", "r").read() if float32: @@ -373,11 +370,11 @@ def getints4c(intor_name, atm, bas, env, N, shls_slice=None, comp=1, env = tile_put_replicated(jnp.array(env, dtype=jnp.float32), (1,)) natm = tile_put_replicated(jnp.array(natm, dtype=jnp.int32), (1,)) nbas = tile_put_replicated(jnp.array(nbas, dtype=jnp.int32), (1,)) + comp = tile_put_replicated(jnp.array(comp, dtype=jnp.int32), (1,)) - which_integral = 0 which_integral = tile_put_replicated(np.array(which_integral, dtype=jnp.int32), (1,)) - value = tile_map(grad, out, shls_slice, ao_loc, atm, bas, env, natm, nbas, which_integral) + value = tile_map(grad, out, shls_slice, ao_loc, atm, bas, env, natm, nbas, which_integral, comp) out = value.array # value.array[0] print(out.shape) @@ -386,17 +383,22 @@ def getints4c(intor_name, atm, bas, env, N, shls_slice=None, comp=1, out = out[0] return out -def intor(self, intor, N, comp=None, hermi=0, aosym='s1', out=None, shls_slice=None, grids=None): +def intor(self, intor, N, comp=None, hermi=0, aosym='s1', out=None, shls_slice=None, grids=None, which_integral=-1): ao_loc = make_loc(mol._bas, intor) - return np.asarray(jax.jit(getints4c, static_argnums=(0,4,5,6,7,9,10)) - (intor, self._atm, self._bas, self._env, N, None, comp, "s1", ao_loc, None, None)) + return np.asarray(jax.jit(getints4c, static_argnums=(0,4,5,6,7,9,10,11)) + (intor, self._atm, self._bas, self._env, N, None, comp, "s1", ao_loc, None, None, which_integral)) -eri = True +eri = False if eri: - us_ipu = intor(mol, "int2e_sph", N, 1) + us_ipu = intor(mol, "int2e_sph", N, 1, which_integral=INT2E_SPH) print(us_ipu.reshape(-1)) print(np.max(np.abs(truth-us_ipu))) - #assert np.allclose(truth, us ) +us_ipu = intor(mol, "int2e_ip1_sph", N, 3, which_integral=INT2E_IP1_SPH) +print(us_ipu.reshape(-1)) +print(_truth.reshape(-1)) +print(np.max(np.abs(_truth-us_ipu))) + + From bc71a2dc3dfe4d2f3290ba7380a61496d9949687 Mon Sep 17 00:00:00 2001 From: alexandermath Date: Sat, 30 Sep 2023 19:37:06 +0000 Subject: [PATCH 13/27] Cleaning up folder and test cases. --- .../electron_repulsion/grad/cpp_libcint.sh | 9 - pyscf_ipu/electron_repulsion/grad/grad.c | 23886 ---------------- pyscf_ipu/electron_repulsion/grad/grad.py | 99 - pyscf_ipu/electron_repulsion/grad/grad.sh | 7 - pyscf_ipu/electron_repulsion/grad/libcint.sh | 7 - .../electron_repulsion/libcint/cpp_libcint.sh | 9 + .../{grad/_libcint.c => libcint/libcint.c} | 27 +- .../{grad/grad.cpp => libcint/libcint.cpp} | 75 +- .../{grad => libcint}/libcint.py | 421 +- .../electron_repulsion/libcint/readme.MD | 2 + 10 files changed, 294 insertions(+), 24248 deletions(-) delete mode 100755 pyscf_ipu/electron_repulsion/grad/cpp_libcint.sh delete mode 100644 pyscf_ipu/electron_repulsion/grad/grad.c delete mode 100644 pyscf_ipu/electron_repulsion/grad/grad.py delete mode 100755 pyscf_ipu/electron_repulsion/grad/grad.sh delete mode 100755 pyscf_ipu/electron_repulsion/grad/libcint.sh create mode 100755 pyscf_ipu/electron_repulsion/libcint/cpp_libcint.sh rename pyscf_ipu/electron_repulsion/{grad/_libcint.c => libcint/libcint.c} (99%) rename pyscf_ipu/electron_repulsion/{grad/grad.cpp => libcint/libcint.cpp} (68%) rename pyscf_ipu/electron_repulsion/{grad => libcint}/libcint.py (57%) create mode 100644 pyscf_ipu/electron_repulsion/libcint/readme.MD diff --git a/pyscf_ipu/electron_repulsion/grad/cpp_libcint.sh b/pyscf_ipu/electron_repulsion/grad/cpp_libcint.sh deleted file mode 100755 index 2b8a0e4..0000000 --- a/pyscf_ipu/electron_repulsion/grad/cpp_libcint.sh +++ /dev/null @@ -1,9 +0,0 @@ -clear -rm libcint.so - -echo "Compiling with C++" -g++ _libcint.c -shared -fpic -fpermissive -o libcint.so -lpoplar -lpoputil -echo "Done compiling. Calling C code from python. " - -#POPLAR_ENGINE_OPTIONS="{ \"autoReport.outputExecutionProfile\": \"true\", \"autoReport.directory\": \"profs/\" }" JAX_IPU_USE_MODEL=1 progress_bar=true python libcint.py -TF_POPLAR_FLAGS=--executable_cache_path="_cache/" XLA_IPU_PLATFORM_DEVICE_COUNT=1 TF_POPLAR_FLAGS=--show_progress_bar=true python libcint.py diff --git a/pyscf_ipu/electron_repulsion/grad/grad.c b/pyscf_ipu/electron_repulsion/grad/grad.c deleted file mode 100644 index 762249f..0000000 --- a/pyscf_ipu/electron_repulsion/grad/grad.c +++ /dev/null @@ -1,23886 +0,0 @@ -#include -//#include -#define CINT_VERSION 6.0.0 -#define CINT_SOVERSION @cint_SOVERSION - -#ifdef I8 -#include -#define FINT int64_t -#else -#define FINT int -#endif - -#ifdef CACHE_SIZE_I8 -#include -#define CACHE_SIZE_T int64_t -#else -#define CACHE_SIZE_T FINT -#endif - -#define PTR_EXPCUTOFF 0 -#define PTR_COMMON_ORIG 1 -#define PTR_RINV_ORIG 4 -#define PTR_RINV_ZETA 7 -#define PTR_RANGE_OMEGA 8 -#define PTR_F12_ZETA 9 - -#define PTR_GTG_ZETA 10 -#define NGRIDS 11 -#define PTR_GRIDS 12 -#define PTR_ENV_START 20 - - -#define CHARGE_OF 0 -#define PTR_COORD 1 -#define NUC_MOD_OF 2 -#define PTR_ZETA 3 -#define PTR_FRAC_CHARGE 4 -#define RESERVE_ATMSLOT 5 -#define ATM_SLOTS 6 - - -#define ATOM_OF 0 -#define ANG_OF 1 -#define NPRIM_OF 2 -#define NCTR_OF 3 -#define KAPPA_OF 4 -#define PTR_EXP 5 -#define PTR_COEFF 6 -#define RESERVE_BASLOT 7 -#define BAS_SLOTS 8 - - -#define POSX 0 -#define POSY 1 -#define POSZ 2 -#define POS1 3 - - - - - - - - - - - - - - - - - -#define POSXX 0 -#define POSYX 1 -#define POSZX 2 -#define POS1X 3 -#define POSXY 4 -#define POSYY 5 -#define POSZY 6 -#define POS1Y 7 -#define POSXZ 8 -#define POSYZ 9 -#define POSZZ 10 -#define POS1Z 11 -#define POSX1 12 -#define POSY1 13 -#define POSZ1 14 -#define POS11 15 - - -#define TSRX 0 -#define TSRY 1 -#define TSRZ 2 -#define TSRXX 0 -#define TSRXY 1 -#define TSRXZ 2 -#define TSRYX 3 -#define TSRYY 4 -#define TSRYZ 5 -#define TSRZX 6 -#define TSRZY 7 -#define TSRZZ 8 - - -#define MXRYSROOTS 32 -#define ANG_MAX 15 -#define LMAX1 16 -#define CART_MAX 136 -#define SHLS_MAX 1048576 -#define NPRIM_MAX 64 -#define NCTR_MAX 64 - -#define POINT_NUC 1 -#define GAUSSIAN_NUC 2 -#define FRAC_CHARGE_NUC 3 - -#define bas(SLOT,I) bas[BAS_SLOTS * (I) + (SLOT)] -#define atm(SLOT,I) atm[ATM_SLOTS * (I) + (SLOT)] - -#if !defined HAVE_DEFINED_CINTOPT_H -#define HAVE_DEFINED_CINTOPT_H -typedef struct { - double rij[3]; - double eij; - double cceij; -} PairData; -typedef struct { - FINT **index_xyz_array; - FINT **non0ctr; - FINT **sortedidx; - FINT nbas; - double **log_max_coeff; - PairData **pairdata; -} CINTOpt; - - -#define HAVE_DEFINED_CINTENVVARS_H -typedef struct { - FINT *atm; - FINT *bas; - double *env; - FINT *shls; - FINT natm; - FINT nbas; - - FINT i_l; - FINT j_l; - FINT k_l; - FINT l_l; - FINT nfi; - FINT nfj; - - union {FINT nfk; FINT grids_offset;}; - union {FINT nfl; FINT ngrids;}; - FINT nf; - FINT rys_order; - FINT x_ctr[4]; - - FINT gbits; - FINT ncomp_e1; - FINT ncomp_e2; - FINT ncomp_tensor; - - - FINT li_ceil; - FINT lj_ceil; - FINT lk_ceil; - FINT ll_ceil; - FINT g_stride_i; - FINT g_stride_k; - FINT g_stride_l; - FINT g_stride_j; - FINT nrys_roots; - FINT g_size; - - FINT g2d_ijmax; - FINT g2d_klmax; - double common_factor; - double expcutoff; - double rirj[3]; - double rkrl[3]; - double *rx_in_rijrx; - double *rx_in_rklrx; - - double *ri; - double *rj; - double *rk; - - - union {double *rl; double *grids;}; - - FINT (*f_g0_2e)(); - void (*f_g0_2d4d)(); - void (*f_gout)(); - CINTOpt *opt; - - - int *idx; - double ai[1]; - double aj[1]; - double ak[1]; - double al[1]; - double fac[1]; - double rij[3]; - double rkl[3]; -} CINTEnvVars; -#endif - -FINT CINTlen_cart(const FINT l); -FINT CINTlen_spinor(const FINT bas_id, const FINT *bas); - -FINT CINTcgtos_cart(const FINT bas_id, const FINT *bas); -FINT CINTcgtos_spheric(const FINT bas_id, const FINT *bas); -FINT CINTcgtos_spinor(const FINT bas_id, const FINT *bas); -FINT CINTcgto_cart(const FINT bas_id, const FINT *bas); -FINT CINTcgto_spheric(const FINT bas_id, const FINT *bas); -FINT CINTcgto_spinor(const FINT bas_id, const FINT *bas); - -FINT CINTtot_pgto_spheric(const FINT *bas, const FINT nbas); -FINT CINTtot_pgto_spinor(const FINT *bas, const FINT nbas); - -FINT CINTtot_cgto_cart(const FINT *bas, const FINT nbas); -FINT CINTtot_cgto_spheric(const FINT *bas, const FINT nbas); -FINT CINTtot_cgto_spinor(const FINT *bas, const FINT nbas); - -void CINTshells_cart_offset(FINT ao_loc[], const FINT *bas, const FINT nbas); -void CINTshells_spheric_offset(FINT ao_loc[], const FINT *bas, const FINT nbas); -void CINTshells_spinor_offset(FINT ao_loc[], const FINT *bas, const FINT nbas); - -double *CINTc2s_bra_sph(double *sph, FINT nket, double *cart, FINT l); -double *CINTc2s_ket_sph(double *sph, FINT nket, double *cart, FINT l); -double *CINTc2s_ket_sph1(double *sph, double *cart, FINT lds, FINT ldc, FINT l); - -double CINTgto_norm(FINT n, double a); - -void CINTinit_2e_optimizer(CINTOpt **opt, FINT *atm, FINT natm, - FINT *bas, FINT nbas, double *env); -void CINTinit_optimizer(CINTOpt **opt, FINT *atm, FINT natm, - FINT *bas, FINT nbas, double *env); -void CINTdel_2e_optimizer(CINTOpt **opt); -void CINTdel_optimizer(CINTOpt **opt); - -FINT cint2e_cart(double *opijkl, FINT *shls, - FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, - CINTOpt *opt); -void cint2e_cart_optimizer(CINTOpt **opt, FINT *atm, FINT natm, - FINT *bas, FINT nbas, double *env); -FINT cint2e_sph(double *opijkl, FINT *shls, - FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, - CINTOpt *opt); -void cint2e_sph_optimizer(CINTOpt **opt, FINT *atm, FINT natm, - FINT *bas, FINT nbas, double *env); -FINT cint2e(double *opijkl, FINT *shls, - FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, - CINTOpt *opt); -void cint2e_optimizer(CINTOpt **opt, FINT *atm, FINT natm, - FINT *bas, FINT nbas, double *env); - -#ifndef __cplusplus -#include - -void CINTc2s_ket_spinor_sf1(double complex *gspa, double complex *gspb, double *gcart, - FINT lds, FINT ldc, FINT nctr, FINT l, FINT kappa); -void CINTc2s_iket_spinor_sf1(double complex *gspa, double complex *gspb, double *gcart, - FINT lds, FINT ldc, FINT nctr, FINT l, FINT kappa); -void CINTc2s_ket_spinor_si1(double complex *gspa, double complex *gspb, double *gcart, - FINT lds, FINT ldc, FINT nctr, FINT l, FINT kappa); -void CINTc2s_iket_spinor_si1(double complex *gspa, double complex *gspb, double *gcart, - FINT lds, FINT ldc, FINT nctr, FINT l, FINT kappa); -#endif - -#define HAVE_EXPL -#define HAVE_SQRTL - - -#define HAVE_QUADMATH_H - - - -#ifndef M_PI -#define M_PI 3.1415926535897932384626433832795028 -#endif -#define SQRTPI 1.7724538509055160272981674833411451 - - -#define IINC 0 -#define JINC 1 -#define KINC 2 -#define LINC 3 -#define GSHIFT 4 -#define POS_E1 5 -#define POS_E2 6 -#define SLOT_RYS_ROOTS 6 -#define TENSOR 7 - -#define EXPCUTOFF 60 -#ifndef MIN_EXPCUTOFF - -#define MIN_EXPCUTOFF 40 -#endif - -#define OF_CMPLX 2 - -#define GRID_BLKSIZE 104 - -FINT CINTlen_cart(const FINT l); -FINT CINTlen_spinor(const FINT bas_id, const FINT *bas); - -FINT CINTcgtos_cart(const FINT bas_id, const FINT *bas); -FINT CINTcgtos_spheric(const FINT bas_id, const FINT *bas); -FINT CINTcgtos_spinor(const FINT bas_id, const FINT *bas); -FINT CINTcgto_cart(const FINT bas_id, const FINT *bas); -FINT CINTcgto_spheric(const FINT bas_id, const FINT *bas); -FINT CINTcgto_spinor(const FINT bas_id, const FINT *bas); - -FINT CINTtot_pgto_spheric(const FINT *bas, const FINT nbas); -FINT CINTtot_pgto_spinor(const FINT *bas, const FINT nbas); - -FINT CINTtot_cgto_cart(const FINT *bas, const FINT nbas); -FINT CINTtot_cgto_spheric(const FINT *bas, const FINT nbas); -FINT CINTtot_cgto_spinor(const FINT *bas, const FINT nbas); - -void CINTshells_cart_offset(FINT ao_loc[], const FINT *bas, const FINT nbas); -void CINTshells_spheric_offset(FINT ao_loc[], const FINT *bas, const FINT nbas); -void CINTshells_spinor_offset(FINT ao_loc[], const FINT *bas, const FINT nbas); - -void CINTcart_comp(FINT *nx, FINT *ny, FINT *nz, const FINT lmax); - - -#include - -void CINTinit_int1e_EnvVars(CINTEnvVars *envs, FINT *ng, FINT *shls, - FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env); -void CINTinit_int3c1e_EnvVars(CINTEnvVars *envs, FINT *ng, FINT *shls, - FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env); - -void CINTg1e_index_xyz(FINT *idx, CINTEnvVars *envs); - -FINT CINTg1e_ovlp(double *g, CINTEnvVars *envs); - -FINT CINTg1e_nuc(double *g, CINTEnvVars *envs, FINT nuc_id); - -void CINTnabla1i_1e(double *f, double *g, - FINT li, FINT lj, FINT lk, CINTEnvVars *envs); - -void CINTnabla1j_1e(double *f, double *g, - FINT li, FINT lj, FINT lk, CINTEnvVars *envs); - -void CINTnabla1k_1e(double *f, double *g, - FINT li, FINT lj, FINT lk, CINTEnvVars *envs); - -void CINTx1i_1e(double *f, double *g, double ri[3], - FINT li, FINT lj, FINT lk, CINTEnvVars *envs); - -void CINTx1j_1e(double *f, double *g, double rj[3], - FINT li, FINT lj, FINT lk, CINTEnvVars *envs); - -void CINTx1k_1e(double *f, double *g, double rk[3], - FINT li, FINT lj, FINT lk, CINTEnvVars *envs); - -void CINTprim_to_ctr(double *gc, FINT nf, double *gp, - FINT inc, FINT nprim, - FINT nctr, double *pcoeff); - -double CINTcommon_fac_sp(FINT l); - -void CINTprim_to_ctr_0(double *gc, double *gp, double *coeff, size_t nf, - FINT nprim, FINT nctr, FINT non0ctr, FINT *sortedidx); -void CINTprim_to_ctr_1(double *gc, double *gp, double *coeff, size_t nf, - FINT nprim, FINT nctr, FINT non0ctr, FINT *sortedidx); - -#define G1E_D_I(f, g, li, lj, lk) CINTnabla1i_1e(f, g, li, lj, lk, envs) -#define G1E_D_J(f, g, li, lj, lk) CINTnabla1j_1e(f, g, li, lj, lk, envs) -#define G1E_D_K(f, g, li, lj, lk) CINTnabla1k_1e(f, g, li, lj, lk, envs) - -#define G1E_R0I(f, g, li, lj, lk) CINTx1i_1e(f, g, envs->ri, li, lj, lk, envs) -#define G1E_R0J(f, g, li, lj, lk) CINTx1j_1e(f, g, envs->rj, li, lj, lk, envs) -#define G1E_R0K(f, g, li, lj, lk) CINTx1k_1e(f, g, envs->rk, li, lj, lk, envs) - -#define G1E_RCI(f, g, li, lj, lk) CINTx1i_1e(f, g, dri, li, lj, lk, envs) -#define G1E_RCJ(f, g, li, lj, lk) CINTx1j_1e(f, g, drj, li, lj, lk, envs) -#define G1E_RCK(f, g, li, lj, lk) CINTx1k_1e(f, g, drk, li, lj, lk, envs) -#define G1E_R_I(f, g, li, lj, lk) f = g + envs->g_stride_i -#define G1E_R_J(f, g, li, lj, lk) f = g + envs->g_stride_j -#define G1E_R_K(f, g, li, lj, lk) f = g + envs->g_stride_k - -void c2s_sph_1e(double *opij, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache); -void c2s_sph_2e1(double *fijkl, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache); -void c2s_sph_2e2(); - -void c2s_cart_1e(double *opij, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache); -void c2s_cart_2e1(double *fijkl, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache); -void c2s_cart_2e2(); - -void c2s_sf_1e(double complex *opij, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache); -void c2s_sf_1ei(double complex *opij, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache); - -void c2s_si_1e(double complex *opij, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache); -void c2s_si_1ei(double complex *opij, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache); - -void c2s_sph_1e_grids(double *out, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache); -void c2s_cart_1e_grids(double *out, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache); - -void c2s_sf_1e_grids(double complex *out, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache); -void c2s_sf_1e_gridsi(double complex *out, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache); -void c2s_si_1e_grids(double complex *out, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache); -void c2s_si_1e_gridsi(double complex *out, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache); - -void c2s_sf_2e1(double *opij, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache); -void c2s_sf_2e1i(double *opij, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache); - -void c2s_sf_2e2(double complex *fijkl, double *opij, FINT *dims, CINTEnvVars *envs, double *cache); -void c2s_sf_2e2i(double complex *fijkl, double *opij, FINT *dims, CINTEnvVars *envs, double *cache); - -void c2s_si_2e1(double *opij, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache); -void c2s_si_2e1i(double *opij, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache); - -void c2s_si_2e2(double complex *fijkl, double *opij, FINT *dims, CINTEnvVars *envs, double *cache); -void c2s_si_2e2i(double complex *fijkl, double *opij, FINT *dims, CINTEnvVars *envs, double *cache); - -void c2s_sph_3c2e1(double *fijkl, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache); -void c2s_cart_3c2e1(double *fijkl, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache); -void c2s_sph_3c2e1_ssc(double *fijkl, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache); - -void c2s_sf_3c2e1(double complex *opijk, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache); -void c2s_sf_3c2e1i(double complex *opijk, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache); -void c2s_si_3c2e1(double complex *opijk, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache); -void c2s_si_3c2e1i(double complex *opijk, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache); -void c2s_sf_3c2e1_ssc(double complex *opijk, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache); -void c2s_sf_3c2e1i_ssc(double complex *opijk, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache); -void c2s_si_3c2e1_ssc(double complex *opijk, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache); -void c2s_si_3c2e1i_ssc(double complex *opijk, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache); - -void c2s_sph_3c1e(double *fijkl, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache); -void c2s_cart_3c1e(double *fijkl, double *gctr, FINT *dims, CINTEnvVars *envs, double *cache); - -void c2s_dset0(double *out, FINT *dims, FINT *counts); -void c2s_zset0(double complex *out, FINT *dims, FINT *counts); -void c2s_grids_dset0(double *out, FINT *dims, FINT *counts); -void c2s_grids_zset0(double complex *out, FINT *dims, FINT *counts); - -void c2s_sph_vec(double *sph, double *cart, FINT l, FINT nvec); - -void CINTinit_int1e_grids_EnvVars(CINTEnvVars *envs, FINT *ng, FINT *shls, - FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env); - -FINT CINTg0_1e_grids(double *g, double cutoff, - CINTEnvVars *envs, double *cache, double *gridsT); - -void CINTgout1e_grids(double *gout, double *g, FINT *idx, - CINTEnvVars *envs, FINT gout_empty); - -void CINTnabla1i_grids(double *f, double *g, - FINT li, FINT lj, CINTEnvVars *envs); - -void CINTnabla1j_grids(double *f, double *g, - FINT li, FINT lj, CINTEnvVars *envs); - -void CINTx1i_grids(double *f, double *g, double *ri, - FINT li, FINT lj, CINTEnvVars *envs); - -void CINTx1j_grids(double *f, double *g, double *rj, - FINT li, FINT lj, CINTEnvVars *envs); - -#define G1E_GRIDS_D_I(f, g, li, lj) CINTnabla1i_grids(f, g, li, lj, envs) -#define G1E_GRIDS_D_J(f, g, li, lj) CINTnabla1j_grids(f, g, li, lj, envs) - -#define G1E_GRIDS_R0I(f, g, li, lj) CINTx1i_grids(f, g, ri, li, lj, envs) -#define G1E_GRIDS_R0J(f, g, li, lj) CINTx1j_grids(f, g, rj, li, lj, envs) - -#define G1E_GRIDS_RCI(f, g, li, lj) CINTx1i_grids(f, g, dri, li, lj, envs) -#define G1E_GRIDS_RCJ(f, g, li, lj) CINTx1j_grids(f, g, drj, li, lj, envs) - -#define G1E_GRIDS_R_I(f, g, li, lj) f = g + envs->g_stride_i -#define G1E_GRIDS_R_J(f, g, li, lj) f = g + envs->g_stride_j - - -#ifndef HAVE_RYS2E -#define HAVE_RYS2E -typedef struct { - double c00x[MXRYSROOTS]; - double c00y[MXRYSROOTS]; - double c00z[MXRYSROOTS]; - double c0px[MXRYSROOTS]; - double c0py[MXRYSROOTS]; - double c0pz[MXRYSROOTS]; - double b01[MXRYSROOTS]; - double b00[MXRYSROOTS]; - double b10[MXRYSROOTS]; -} Rys2eT; -#endif - -void CINTg2e_index_xyz(FINT *idx, const CINTEnvVars *envs); - -void CINTinit_int2e_EnvVars(CINTEnvVars *envs, FINT *ng, FINT *shls, - FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env); -void CINTinit_int3c2e_EnvVars(CINTEnvVars *envs, FINT *ng, FINT *shls, - FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env){} -void CINTinit_int2c2e_EnvVars(CINTEnvVars *envs, FINT *ng, FINT *shls, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) {} - -FINT CINTg0_2e(double *g, double *rij, double *rkl, double cutoff, CINTEnvVars *envs); -void CINTg0_2e_2d(double *g, Rys2eT *bc, CINTEnvVars *envs); -void CINTg0_2e_2d4d_unrolled(double *g, Rys2eT *bc, CINTEnvVars *envs); -void CINTsrg0_2e_2d4d_unrolled(double *g, Rys2eT *bc, CINTEnvVars *envs); -void CINTg0_2e_lj2d4d(double *g, Rys2eT *bc, CINTEnvVars *envs); -void CINTg0_2e_kj2d4d(double *g, Rys2eT *bc, CINTEnvVars *envs); -void CINTg0_2e_il2d4d(double *g, Rys2eT *bc, CINTEnvVars *envs); -void CINTg0_2e_ik2d4d(double *g, Rys2eT *bc, CINTEnvVars *envs); - -void CINTg0_lj2d_4d(double *g, CINTEnvVars *envs); -void CINTg0_kj2d_4d(double *g, CINTEnvVars *envs); -void CINTg0_il2d_4d(double *g, CINTEnvVars *envs); -void CINTg0_ik2d_4d(double *g, CINTEnvVars *envs); - -void CINTnabla1i_2e(double *f, const double *g, - const FINT li, const FINT lj, const FINT lk, const FINT ll, - const CINTEnvVars *envs); - -void CINTnabla1j_2e(double *f, const double *g, - const FINT li, const FINT lj, const FINT lk, const FINT ll, - const CINTEnvVars *envs); - -void CINTnabla1k_2e(double *f, const double *g, - const FINT li, const FINT lj, const FINT lk, const FINT ll, - const CINTEnvVars *envs); - -void CINTnabla1l_2e(double *f, const double *g, - const FINT li, const FINT lj, const FINT lk, const FINT ll, - const CINTEnvVars *envs); - -void CINTx1i_2e(double *f, const double *g, const double *ri, - const FINT li, const FINT lj, const FINT lk, const FINT ll, - const CINTEnvVars *envs); - -void CINTx1j_2e(double *f, const double *g, const double *rj, - const FINT li, const FINT lj, const FINT lk, const FINT ll, - const CINTEnvVars *envs); - -void CINTx1k_2e(double *f, const double *g, const double *rk, - const FINT li, const FINT lj, const FINT lk, const FINT ll, - const CINTEnvVars *envs); - -void CINTx1l_2e(double *f, const double *g, const double *rl, - const FINT li, const FINT lj, const FINT lk, const FINT ll, - const CINTEnvVars *envs); - -#ifdef WITH_F12 -void CINTinit_int2e_stg_EnvVars(CINTEnvVars *envs, FINT *ng, FINT *shls, - FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env); -void CINTinit_int2e_yp_EnvVars(CINTEnvVars *envs, FINT *ng, FINT *shls, - FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env); -#endif - -#define G2E_D_I(f, g, li, lj, lk, ll) CINTnabla1i_2e(f, g, li, lj, lk, ll, envs) -#define G2E_D_J(f, g, li, lj, lk, ll) CINTnabla1j_2e(f, g, li, lj, lk, ll, envs) -#define G2E_D_K(f, g, li, lj, lk, ll) CINTnabla1k_2e(f, g, li, lj, lk, ll, envs) -#define G2E_D_L(f, g, li, lj, lk, ll) CINTnabla1l_2e(f, g, li, lj, lk, ll, envs) - -#define G2E_R0I(f, g, li, lj, lk, ll) CINTx1i_2e(f, g, envs->ri, li, lj, lk, ll, envs) -#define G2E_R0J(f, g, li, lj, lk, ll) CINTx1j_2e(f, g, envs->rj, li, lj, lk, ll, envs) -#define G2E_R0K(f, g, li, lj, lk, ll) CINTx1k_2e(f, g, envs->rk, li, lj, lk, ll, envs) -#define G2E_R0L(f, g, li, lj, lk, ll) CINTx1l_2e(f, g, envs->rl, li, lj, lk, ll, envs) - -#define G2E_RCI(f, g, li, lj, lk, ll) CINTx1i_2e(f, g, dri, li, lj, lk, ll, envs) -#define G2E_RCJ(f, g, li, lj, lk, ll) CINTx1j_2e(f, g, drj, li, lj, lk, ll, envs) -#define G2E_RCK(f, g, li, lj, lk, ll) CINTx1k_2e(f, g, drk, li, lj, lk, ll, envs) -#define G2E_RCL(f, g, li, lj, lk, ll) CINTx1l_2e(f, g, drl, li, lj, lk, ll, envs) -#define G2E_R_I(f, g, li, lj, lk, ll) f = g + envs->g_stride_i -#define G2E_R_K(f, g, li, lj, lk, ll) f = g + envs->g_stride_k -#define G2E_R_L(f, g, li, lj, lk, ll) f = g + envs->g_stride_l -#define G2E_R_J(f, g, li, lj, lk, ll) f = g + envs->g_stride_j - - -#define NOVALUE ((void *)0xffffffffffffffffuL) -#define MAX_PGTO_FOR_PAIRDATA 2048 - -void CINTinit_2e_optimizer(CINTOpt **opt, FINT *atm, FINT natm, - FINT *bas, FINT nbas, double *env); -void CINTinit_optimizer(CINTOpt **opt, FINT *atm, FINT natm, - FINT *bas, FINT nbas, double *env); -void CINTdel_2e_optimizer(CINTOpt **opt); -void CINTdel_optimizer(CINTOpt **opt); -void CINTdel_pairdata_optimizer(CINTOpt *cintopt); -void CINTOpt_log_max_pgto_coeff(double *log_maxc, double *coeff, FINT nprim, FINT nctr); -void CINTOpt_set_log_maxc(CINTOpt *opt, FINT *atm, FINT natm, - FINT *bas, FINT nbas, double *env); -void CINTOpt_setij(CINTOpt *opt, FINT *ng, - FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env); -void CINTOpt_non0coeff_byshell(FINT *sortedidx, FINT *non0ctr, double *ci, - FINT iprim, FINT ictr); -void CINTOpt_set_non0coeff(CINTOpt *opt, FINT *atm, FINT natm, - FINT *bas, FINT nbas, double *env); -FINT CINTset_pairdata(PairData *pairdata, double *ai, double *aj, double *ri, double *rj, - double *log_maxci, double *log_maxcj, - FINT li_ceil, FINT lj_ceil, FINT iprim, FINT jprim, - double rr_ij, double expcutoff, double *env); - -void CINTOpt_4cindex_xyz(CINTOpt *opt, FINT *ng, - FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env); -void CINTOpt_3cindex_xyz(CINTOpt *opt, FINT *ng, - FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env); -void CINTOpt_2cindex_xyz(CINTOpt *opt, FINT *ng, - FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env); -void CINTOpt_3c1eindex_xyz(CINTOpt *opt, FINT *ng, - FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env); - - -void CINTno_optimizer(CINTOpt **opt, FINT *atm, FINT natm, - FINT *bas, FINT nbas, double *env); -void CINTall_1e_optimizer(CINTOpt **opt, FINT *ng, - FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env); -void CINTall_2e_optimizer(CINTOpt **opt, FINT *ng, - FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env); -void CINTall_3c2e_optimizer(CINTOpt **opt, FINT *ng, - FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env); -void CINTall_2c2e_optimizer(CINTOpt **opt, FINT *ng, - FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env); -void CINTall_3c1e_optimizer(CINTOpt **opt, FINT *ng, - FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env); -void CINTall_1e_grids_optimizer(CINTOpt **opt, FINT *ng, - FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env); - -#ifdef WITH_F12 -void CINTall_2e_stg_optimizer(CINTOpt **opt, FINT *ng, - FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env); -#endif - -#ifndef HAVE_DEFINED_APPROX_LOG -#define HAVE_DEFINED_APPROX_LOG -#ifdef __X86__ - - - - - - - - - - - - -#define approx_log log -#else -#define approx_log log -#endif -#endif - - -#include - -FINT CINT1e_loop(double *gctr, CINTEnvVars *envs, double *cache, FINT int1e_type); - -CACHE_SIZE_T CINT1e_drv(double *out, FINT *dims, CINTEnvVars *envs, - double *cache, void (*f_c2s)(), FINT int1e_type); - -CACHE_SIZE_T CINT1e_spinor_drv(double complex *out, FINT *dims, CINTEnvVars *envs, - double *cache, void (*f_c2s)(), FINT int1e_type); - -double CINTnuc_mod(double aij, FINT nuc_id, FINT *atm, double *env); - -CACHE_SIZE_T int1e_cache_size(CINTEnvVars *envs); - -CACHE_SIZE_T CINT3c1e_drv(double *out, FINT *dims, CINTEnvVars *envs, CINTOpt *opt, - double *cache, void (*f_e1_c2s)(), FINT int_type, FINT is_ssc); -CACHE_SIZE_T CINT3c1e_spinor_drv(double complex *out, FINT *dims, CINTEnvVars *envs, CINTOpt *opt, - double *cache, void (*f_e1_c2s)(), FINT int_type, FINT is_ssc); - -#define INT1E_TYPE_OVLP 0 -#define INT1E_TYPE_RINV 1 -#define INT1E_TYPE_NUC 2 - -CACHE_SIZE_T CINT1e_grids_spinor_drv(double complex *out, FINT *dims, CINTEnvVars *envs, - double *cache, void (*f_c2s)()); -CACHE_SIZE_T CINT1e_grids_drv(double *out, FINT *dims, CINTEnvVars *envs, - double *cache, void (*f_c2s)()); - - -#include - -void CINTgout2e(double *g, double *gout, FINT *idx, - CINTEnvVars *envs, FINT gout_empty); - -FINT CINT2e_loop(double *gctr, CINTEnvVars *envs, double *cache, FINT *empty); - -CACHE_SIZE_T CINT2e_drv(double *out, FINT *dims, CINTEnvVars *envs, CINTOpt *opt, - double *cache, void (*f_c2s)()); -CACHE_SIZE_T CINT2e_spinor_drv(double complex *out, FINT *dims, CINTEnvVars *envs, CINTOpt *opt, - double *cache, void (*f_e1_c2s)(), void (*f_e2_c2s)()); - -CACHE_SIZE_T CINT3c2e_drv(double *out, FINT *dims, CINTEnvVars *envs, CINTOpt *opt, - double *cache, void (*f_e1_c2s)(), FINT is_ssc); -CACHE_SIZE_T CINT3c2e_spinor_drv(double complex *out, FINT *dims, CINTEnvVars *envs, CINTOpt *opt, - double *cache, void (*f_e1_c2s)(), FINT is_ssc); -CACHE_SIZE_T CINT2c2e_drv(double *out, FINT *dims, CINTEnvVars *envs, CINTOpt *opt, - double *cache, void (*f_c2s)()); -CACHE_SIZE_T CINT2c2e_spinor_drv(double complex *out, FINT *dims, CINTEnvVars *envs, CINTOpt *opt, - double *cache, void (*f_e1_c2s)()); - - -#include - - -#if defined __cplusplus -extern "C" { -#endif -#include - -void CINTdset0(FINT n, double *x); -void CINTdaxpy2v(const FINT n, double a, double *x, double *y, double *v); -void CINTdmat_transpose(double *a_t, double *a, FINT m, FINT n); -void CINTdplus_transpose(double *a_t, double *a, FINT m, FINT n); -void CINTzmat_transpose(double complex *a_t, double complex *a, FINT m, FINT n); -void CINTzmat_dagger(double complex *a_c, double complex *a, FINT m, FINT n); - -void CINTdgemm_NN(FINT m, FINT n, FINT k, - double *a, double *b, double *c); -void CINTdgemm_NN1(FINT m, FINT n, FINT k, - double *a, double *b, double *c, FINT ldc); -void CINTdgemm_TN(FINT m, FINT n, FINT k, - double *a, double *b, double *c); -void CINTdgemm_NT(FINT m, FINT n, FINT k, - double *a, double *b, double *c); -#if defined __cplusplus -} -#endif - -#define MIN(X,Y) ((X)<(Y)?(X):(Y)) -#define MAX(X,Y) ((X)>(Y)?(X):(Y)) -#define SQUARE(r) ((r)[0]*(r)[0] + (r)[1]*(r)[1] + (r)[2]*(r)[2]) - -void CINTdcmplx_re(const FINT n, double complex *z, const double *re); -void CINTdcmplx_im(const FINT n, double complex *z, const double *im); -void CINTdcmplx_pp(const FINT n, double complex *z, const double *re, const double *im); -void CINTdcmplx_pn(const FINT n, double complex *z, const double *re, const double *im); -void CINTdcmplx_np(const FINT n, double complex *z, const double *re, const double *im); -void CINTdcmplx_nn(const FINT n, double complex *z, const double *re, const double *im); - -double CINTsquare_dist(const double *r1, const double *r2); - -double CINTgto_norm(FINT n, double a); - -#define MALLOC_INSTACK(var, n) \ - var = (void *)(((uintptr_t)cache + 7) & (-(uintptr_t)8)); \ - cache = (double *)(var + (n)); - -#define MALLOC_ALIGN8_INSTACK(var, n) \ - var = (void *)(((uintptr_t)cache + 63) & (-(uintptr_t)64)); \ - cache = (double *)(var + (n)); - -#ifdef WITH_CINT2_INTERFACE -#define ALL_CINT(NAME) \ -FINT c##NAME##_cart(double *out, FINT *shls, FINT *atm, FINT natm, \ - FINT *bas, FINT nbas, double *env, CINTOpt *opt) { \ - return NAME##_cart(out, NULL, shls, atm, natm, bas, nbas, env, opt, NULL); \ -} \ -void c##NAME##_cart_optimizer(CINTOpt **opt, FINT *atm, FINT natm, \ - FINT *bas, FINT nbas, double *env) { \ - NAME##_optimizer(opt, atm, natm, bas, nbas, env); \ -} \ -FINT c##NAME##_sph(double *out, FINT *shls, FINT *atm, FINT natm, \ - FINT *bas, FINT nbas, double *env, CINTOpt *opt) { \ - return NAME##_sph(out, NULL, shls, atm, natm, bas, nbas, env, opt, NULL); \ -} \ -void c##NAME##_sph_optimizer(CINTOpt **opt, FINT *atm, FINT natm, \ - FINT *bas, FINT nbas, double *env) { \ - NAME##_optimizer(opt, atm, natm, bas, nbas, env); \ -} \ -FINT c##NAME(double *out, FINT *shls, FINT *atm, FINT natm, \ - FINT *bas, FINT nbas, double *env, CINTOpt *opt) { \ - return NAME##_spinor((double complex *)out, NULL, shls, \ - atm, natm, bas, nbas, env, opt, NULL); \ -} \ -void c##NAME##_optimizer(CINTOpt **opt, FINT *atm, FINT natm, \ - FINT *bas, FINT nbas, double *env) { \ - NAME##_optimizer(opt, atm, natm, bas, nbas, env); \ -} - -#define ALL_CINT1E(NAME) \ -FINT c##NAME##_cart(double *out, FINT *shls, FINT *atm, FINT natm, \ - FINT *bas, FINT nbas, double *env) { \ - return NAME##_cart(out, NULL, shls, atm, natm, bas, nbas, env, NULL, NULL); \ -} \ -FINT c##NAME##_sph(double *out, FINT *shls, FINT *atm, FINT natm, \ - FINT *bas, FINT nbas, double *env) { \ - return NAME##_sph(out, NULL, shls, atm, natm, bas, nbas, env, NULL, NULL); \ -} \ -FINT c##NAME(double *out, FINT *shls, FINT *atm, FINT natm, \ - FINT *bas, FINT nbas, double *env) { \ - return NAME##_spinor((double complex *)out, NULL, shls, \ - atm, natm, bas, nbas, env, NULL, NULL); \ -} - -#else - -#define ALL_CINT(NAME) -#define ALL_CINT1E(NAME) - -#endif - - -#ifdef WITH_FORTRAN - -#define ALL_CINT_FORTRAN_(NAME) \ -FINT c##NAME##_sph_(double *out, FINT *shls, FINT *atm, FINT *natm, \ - FINT *bas, FINT *nbas, double *env, size_t optptr_as_integer8) { \ - CINTOpt **opt = (CINTOpt **)optptr_as_integer8; \ - return NAME##_sph(out, NULL, shls, \ - atm, *natm, bas, *nbas, env, *opt, NULL); \ -} \ -void c##NAME##_sph_optimizer_(size_t optptr_as_integer8, FINT *atm, FINT *natm, \ - FINT *bas, FINT *nbas, double *env) { \ - CINTOpt **opt = (CINTOpt **)optptr_as_integer8; \ - NAME##_optimizer(opt, atm, *natm, bas, *nbas, env); \ -} \ -FINT c##NAME##_cart_(double *out, FINT *shls, FINT *atm, FINT *natm, \ - FINT *bas, FINT *nbas, double *env, size_t optptr_as_integer8) { \ - CINTOpt **opt = (CINTOpt **)optptr_as_integer8; \ - return NAME##_cart(out, NULL, shls, \ - atm, *natm, bas, *nbas, env, *opt, NULL); \ -} \ -void c##NAME##_cart_optimizer_(CINTOpt **opt, FINT *atm, FINT *natm, \ - FINT *bas, FINT *nbas, double *env) { \ - NAME##_optimizer(opt, atm, *natm, bas, *nbas, env); \ -} \ -FINT c##NAME##_(double *out, FINT *shls, FINT *atm, FINT *natm, \ - FINT *bas, FINT *nbas, double *env, size_t optptr_as_integer8) { \ - CINTOpt **opt = (CINTOpt **)optptr_as_integer8; \ - return NAME##_spinor((double complex *)out, NULL, shls, \ - atm, *natm, bas, *nbas, env, *opt, NULL); \ -} \ -void c##NAME##_optimizer_(size_t optptr_as_integer8, FINT *atm, FINT *natm, \ - FINT *bas, FINT *nbas, double *env) { \ - CINTOpt **opt = (CINTOpt **)optptr_as_integer8; \ - NAME##_optimizer(opt, atm, *natm, bas, *nbas, env); \ -} - -#define ALL_CINT1E_FORTRAN_(NAME) \ -FINT c##NAME##_sph_(double *out, FINT *shls, FINT *atm, FINT *natm, \ - FINT *bas, FINT *nbas, double *env) { \ - return NAME##_sph(out, NULL, shls, atm, *natm, bas, *nbas, env, NULL, NULL); \ -} \ -FINT c##NAME##_cart_(double *out, FINT *shls, FINT *atm, FINT *natm, \ - FINT *bas, FINT *nbas, double *env) { \ - return NAME##_cart(out, NULL, shls, \ - atm, *natm, bas, *nbas, env, NULL, NULL); \ -} \ -FINT c##NAME##_(double *out, FINT *shls, FINT *atm, FINT *natm, \ - FINT *bas, FINT *nbas, double *env) { \ - return NAME##_spinor((double complex *)out, NULL, shls, \ - atm, *natm, bas, *nbas, env, NULL, NULL); \ -} - -#else - -#define ALL_CINT_FORTRAN_(NAME) -#define ALL_CINT1E_FORTRAN_(NAME) - -#endif - -void CINTgout2e_int2e_ip1(double *gout, -double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { -FINT nf = envs->nf; -FINT nrys_roots = envs->nrys_roots; -FINT ix, iy, iz, i, n; -double *g0 = g; -double *g1 = g0 + envs->g_size * 3; -G2E_D_I(g1, g0, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); -double s[3]; -for (n = 0; n < nf; n++) { -ix = idx[0+n*3]; -iy = idx[1+n*3]; -iz = idx[2+n*3]; -switch (nrys_roots) { -case 1: -s[0] = + g1[ix+0]*g0[iy+0]*g0[iz+0]; -s[1] = + g0[ix+0]*g1[iy+0]*g0[iz+0]; -s[2] = + g0[ix+0]*g0[iy+0]*g1[iz+0]; -break; -case 2: -s[0] = + g1[ix+0]*g0[iy+0]*g0[iz+0]+ g1[ix+1]*g0[iy+1]*g0[iz+1]; -s[1] = + g0[ix+0]*g1[iy+0]*g0[iz+0]+ g0[ix+1]*g1[iy+1]*g0[iz+1]; -s[2] = + g0[ix+0]*g0[iy+0]*g1[iz+0]+ g0[ix+1]*g0[iy+1]*g1[iz+1]; -break; -case 3: -s[0] = + g1[ix+0]*g0[iy+0]*g0[iz+0]+ g1[ix+1]*g0[iy+1]*g0[iz+1]+ g1[ix+2]*g0[iy+2]*g0[iz+2]; -s[1] = + g0[ix+0]*g1[iy+0]*g0[iz+0]+ g0[ix+1]*g1[iy+1]*g0[iz+1]+ g0[ix+2]*g1[iy+2]*g0[iz+2]; -s[2] = + g0[ix+0]*g0[iy+0]*g1[iz+0]+ g0[ix+1]*g0[iy+1]*g1[iz+1]+ g0[ix+2]*g0[iy+2]*g1[iz+2]; -break; -case 4: -s[0] = + g1[ix+0]*g0[iy+0]*g0[iz+0]+ g1[ix+1]*g0[iy+1]*g0[iz+1]+ g1[ix+2]*g0[iy+2]*g0[iz+2]+ g1[ix+3]*g0[iy+3]*g0[iz+3]; -s[1] = + g0[ix+0]*g1[iy+0]*g0[iz+0]+ g0[ix+1]*g1[iy+1]*g0[iz+1]+ g0[ix+2]*g1[iy+2]*g0[iz+2]+ g0[ix+3]*g1[iy+3]*g0[iz+3]; -s[2] = + g0[ix+0]*g0[iy+0]*g1[iz+0]+ g0[ix+1]*g0[iy+1]*g1[iz+1]+ g0[ix+2]*g0[iy+2]*g1[iz+2]+ g0[ix+3]*g0[iy+3]*g1[iz+3]; -break; -default: -for (i = 0; i < 3; i++) { s[i] = 0; } -for (i = 0; i < nrys_roots; i++) { -s[0] += g1[ix+i] * g0[iy+i] * g0[iz+i]; -s[1] += g0[ix+i] * g1[iy+i] * g0[iz+i]; -s[2] += g0[ix+i] * g0[iy+i] * g1[iz+i]; -} break;} -if (gout_empty) { -gout[n*3+0] = + s[0]; -gout[n*3+1] = + s[1]; -gout[n*3+2] = + s[2]; -} else { -gout[n*3+0] += + s[0]; -gout[n*3+1] += + s[1]; -gout[n*3+2] += + s[2]; -}}} -void int2e_ip1_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) { -FINT ng[] = {1, 0, 0, 0, 1, 1, 1, 3}; -CINTall_2e_optimizer(opt, ng, atm, natm, bas, nbas, env); -} -CACHE_SIZE_T int2e_ip1_cart(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { -FINT ng[] = {1, 0, 0, 0, 1, 1, 1, 3}; -CINTEnvVars envs; -CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -envs.f_gout = &CINTgout2e_int2e_ip1; -return CINT2e_drv(out, dims, &envs, opt, cache, &c2s_cart_2e1); -} -CACHE_SIZE_T int2e_ip1_sph(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { -FINT ng[] = {1, 0, 0, 0, 1, 1, 1, 3}; -CINTEnvVars envs; -CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -envs.f_gout = &CINTgout2e_int2e_ip1; -return CINT2e_drv(out, dims, &envs, opt, cache, &c2s_sph_2e1); -} -CACHE_SIZE_T int2e_ip1_spinor(double complex *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { -FINT ng[] = {1, 0, 0, 0, 1, 1, 1, 3}; -CINTEnvVars envs; -CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -envs.f_gout = &CINTgout2e_int2e_ip1; -return CINT2e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_2e1, &c2s_sf_2e2); -} -ALL_CINT(int2e_ip1) -ALL_CINT_FORTRAN_(int2e_ip1) -void CINTgout2e_int2e_ip2(double *gout, -double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { -FINT nf = envs->nf; -FINT nrys_roots = envs->nrys_roots; -FINT ix, iy, iz, i, n; -double *g0 = g; -double *g1 = g0 + envs->g_size * 3; -G2E_D_K(g1, g0, envs->i_l+0, envs->j_l+0, envs->k_l+0, envs->l_l); -double s[3]; -for (n = 0; n < nf; n++) { -ix = idx[0+n*3]; -iy = idx[1+n*3]; -iz = idx[2+n*3]; -switch (nrys_roots) { -case 1: -s[0] = + g1[ix+0]*g0[iy+0]*g0[iz+0]; -s[1] = + g0[ix+0]*g1[iy+0]*g0[iz+0]; -s[2] = + g0[ix+0]*g0[iy+0]*g1[iz+0]; -break; -case 2: -s[0] = + g1[ix+0]*g0[iy+0]*g0[iz+0]+ g1[ix+1]*g0[iy+1]*g0[iz+1]; -s[1] = + g0[ix+0]*g1[iy+0]*g0[iz+0]+ g0[ix+1]*g1[iy+1]*g0[iz+1]; -s[2] = + g0[ix+0]*g0[iy+0]*g1[iz+0]+ g0[ix+1]*g0[iy+1]*g1[iz+1]; -break; -case 3: -s[0] = + g1[ix+0]*g0[iy+0]*g0[iz+0]+ g1[ix+1]*g0[iy+1]*g0[iz+1]+ g1[ix+2]*g0[iy+2]*g0[iz+2]; -s[1] = + g0[ix+0]*g1[iy+0]*g0[iz+0]+ g0[ix+1]*g1[iy+1]*g0[iz+1]+ g0[ix+2]*g1[iy+2]*g0[iz+2]; -s[2] = + g0[ix+0]*g0[iy+0]*g1[iz+0]+ g0[ix+1]*g0[iy+1]*g1[iz+1]+ g0[ix+2]*g0[iy+2]*g1[iz+2]; -break; -case 4: -s[0] = + g1[ix+0]*g0[iy+0]*g0[iz+0]+ g1[ix+1]*g0[iy+1]*g0[iz+1]+ g1[ix+2]*g0[iy+2]*g0[iz+2]+ g1[ix+3]*g0[iy+3]*g0[iz+3]; -s[1] = + g0[ix+0]*g1[iy+0]*g0[iz+0]+ g0[ix+1]*g1[iy+1]*g0[iz+1]+ g0[ix+2]*g1[iy+2]*g0[iz+2]+ g0[ix+3]*g1[iy+3]*g0[iz+3]; -s[2] = + g0[ix+0]*g0[iy+0]*g1[iz+0]+ g0[ix+1]*g0[iy+1]*g1[iz+1]+ g0[ix+2]*g0[iy+2]*g1[iz+2]+ g0[ix+3]*g0[iy+3]*g1[iz+3]; -break; -default: -for (i = 0; i < 3; i++) { s[i] = 0; } -for (i = 0; i < nrys_roots; i++) { -s[0] += g1[ix+i] * g0[iy+i] * g0[iz+i]; -s[1] += g0[ix+i] * g1[iy+i] * g0[iz+i]; -s[2] += g0[ix+i] * g0[iy+i] * g1[iz+i]; -} break;} -if (gout_empty) { -gout[n*3+0] = + s[0]; -gout[n*3+1] = + s[1]; -gout[n*3+2] = + s[2]; -} else { -gout[n*3+0] += + s[0]; -gout[n*3+1] += + s[1]; -gout[n*3+2] += + s[2]; -}}} -void int2e_ip2_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) { -FINT ng[] = {0, 0, 1, 0, 1, 1, 1, 3}; -CINTall_2e_optimizer(opt, ng, atm, natm, bas, nbas, env); -} -CACHE_SIZE_T int2e_ip2_cart(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { -FINT ng[] = {0, 0, 1, 0, 1, 1, 1, 3}; -CINTEnvVars envs; -CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -envs.f_gout = &CINTgout2e_int2e_ip2; -return CINT2e_drv(out, dims, &envs, opt, cache, &c2s_cart_2e1); -} -CACHE_SIZE_T int2e_ip2_sph(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { -FINT ng[] = {0, 0, 1, 0, 1, 1, 1, 3}; -CINTEnvVars envs; -CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -envs.f_gout = &CINTgout2e_int2e_ip2; -return CINT2e_drv(out, dims, &envs, opt, cache, &c2s_sph_2e1); -} -CACHE_SIZE_T int2e_ip2_spinor(double complex *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { -FINT ng[] = {0, 0, 1, 0, 1, 1, 1, 3}; -CINTEnvVars envs; -CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -envs.f_gout = &CINTgout2e_int2e_ip2; -return CINT2e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_2e1, &c2s_sf_2e2); -} -ALL_CINT(int2e_ip2) -ALL_CINT_FORTRAN_(int2e_ip2) -void CINTgout2e_int2e_ipspsp1(double *gout, -double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { -FINT nf = envs->nf; -FINT nrys_roots = envs->nrys_roots; -FINT ix, iy, iz, i, n; -double *g0 = g; -double *g1 = g0 + envs->g_size * 3; -double *g2 = g1 + envs->g_size * 3; -double *g3 = g2 + envs->g_size * 3; -double *g4 = g3 + envs->g_size * 3; -double *g5 = g4 + envs->g_size * 3; -double *g6 = g5 + envs->g_size * 3; -double *g7 = g6 + envs->g_size * 3; -G2E_D_J(g1, g0, envs->i_l+2, envs->j_l+0, envs->k_l, envs->l_l); -G2E_D_I(g2, g0, envs->i_l+1, envs->j_l, envs->k_l, envs->l_l); -G2E_D_I(g3, g1, envs->i_l+1, envs->j_l, envs->k_l, envs->l_l); -G2E_D_I(g4, g0, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); -G2E_D_I(g5, g1, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); -G2E_D_I(g6, g2, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); -G2E_D_I(g7, g3, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); -double s[27]; -for (n = 0; n < nf; n++) { -ix = idx[0+n*3]; -iy = idx[1+n*3]; -iz = idx[2+n*3]; -for (i = 0; i < 27; i++) { s[i] = 0; } -for (i = 0; i < nrys_roots; i++) { -s[0] += g7[ix+i] * g0[iy+i] * g0[iz+i]; -s[1] += g6[ix+i] * g1[iy+i] * g0[iz+i]; -s[2] += g6[ix+i] * g0[iy+i] * g1[iz+i]; -s[3] += g5[ix+i] * g2[iy+i] * g0[iz+i]; -s[4] += g4[ix+i] * g3[iy+i] * g0[iz+i]; -s[5] += g4[ix+i] * g2[iy+i] * g1[iz+i]; -s[6] += g5[ix+i] * g0[iy+i] * g2[iz+i]; -s[7] += g4[ix+i] * g1[iy+i] * g2[iz+i]; -s[8] += g4[ix+i] * g0[iy+i] * g3[iz+i]; -s[9] += g3[ix+i] * g4[iy+i] * g0[iz+i]; -s[10] += g2[ix+i] * g5[iy+i] * g0[iz+i]; -s[11] += g2[ix+i] * g4[iy+i] * g1[iz+i]; -s[12] += g1[ix+i] * g6[iy+i] * g0[iz+i]; -s[13] += g0[ix+i] * g7[iy+i] * g0[iz+i]; -s[14] += g0[ix+i] * g6[iy+i] * g1[iz+i]; -s[15] += g1[ix+i] * g4[iy+i] * g2[iz+i]; -s[16] += g0[ix+i] * g5[iy+i] * g2[iz+i]; -s[17] += g0[ix+i] * g4[iy+i] * g3[iz+i]; -s[18] += g3[ix+i] * g0[iy+i] * g4[iz+i]; -s[19] += g2[ix+i] * g1[iy+i] * g4[iz+i]; -s[20] += g2[ix+i] * g0[iy+i] * g5[iz+i]; -s[21] += g1[ix+i] * g2[iy+i] * g4[iz+i]; -s[22] += g0[ix+i] * g3[iy+i] * g4[iz+i]; -s[23] += g0[ix+i] * g2[iy+i] * g5[iz+i]; -s[24] += g1[ix+i] * g0[iy+i] * g6[iz+i]; -s[25] += g0[ix+i] * g1[iy+i] * g6[iz+i]; -s[26] += g0[ix+i] * g0[iy+i] * g7[iz+i]; -} -if (gout_empty) { -gout[n*12+0] = + s[11] - s[19]; -gout[n*12+1] = + s[18] - s[2]; -gout[n*12+2] = + s[1] - s[9]; -gout[n*12+3] = + s[0] + s[10] + s[20]; -gout[n*12+4] = + s[14] - s[22]; -gout[n*12+5] = + s[21] - s[5]; -gout[n*12+6] = + s[4] - s[12]; -gout[n*12+7] = + s[3] + s[13] + s[23]; -gout[n*12+8] = + s[17] - s[25]; -gout[n*12+9] = + s[24] - s[8]; -gout[n*12+10] = + s[7] - s[15]; -gout[n*12+11] = + s[6] + s[16] + s[26]; -} else { -gout[n*12+0] += + s[11] - s[19]; -gout[n*12+1] += + s[18] - s[2]; -gout[n*12+2] += + s[1] - s[9]; -gout[n*12+3] += + s[0] + s[10] + s[20]; -gout[n*12+4] += + s[14] - s[22]; -gout[n*12+5] += + s[21] - s[5]; -gout[n*12+6] += + s[4] - s[12]; -gout[n*12+7] += + s[3] + s[13] + s[23]; -gout[n*12+8] += + s[17] - s[25]; -gout[n*12+9] += + s[24] - s[8]; -gout[n*12+10] += + s[7] - s[15]; -gout[n*12+11] += + s[6] + s[16] + s[26]; -}}} -void int2e_ipspsp1_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) { -FINT ng[] = {2, 1, 0, 0, 3, 4, 1, 3}; -CINTall_2e_optimizer(opt, ng, atm, natm, bas, nbas, env); -} -CACHE_SIZE_T int2e_ipspsp1_cart(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { -FINT ng[] = {2, 1, 0, 0, 3, 4, 1, 3}; -CINTEnvVars envs; -CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -envs.f_gout = &CINTgout2e_int2e_ipspsp1; -return CINT2e_drv(out, dims, &envs, opt, cache, &c2s_cart_2e1); -} -CACHE_SIZE_T int2e_ipspsp1_sph(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { -FINT ng[] = {2, 1, 0, 0, 3, 4, 1, 3}; -CINTEnvVars envs; -CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -envs.f_gout = &CINTgout2e_int2e_ipspsp1; -return CINT2e_drv(out, dims, &envs, opt, cache, &c2s_sph_2e1); -} -CACHE_SIZE_T int2e_ipspsp1_spinor(double complex *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { -FINT ng[] = {2, 1, 0, 0, 3, 4, 1, 3}; -CINTEnvVars envs; -CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -envs.f_gout = &CINTgout2e_int2e_ipspsp1; -return CINT2e_spinor_drv(out, dims, &envs, opt, cache, &c2s_si_2e1, &c2s_sf_2e2); -} -ALL_CINT(int2e_ipspsp1) -ALL_CINT_FORTRAN_(int2e_ipspsp1) -void CINTgout2e_int2e_ip1spsp2(double *gout, -double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { -FINT nf = envs->nf; -FINT nrys_roots = envs->nrys_roots; -FINT ix, iy, iz, i, n; -double *g0 = g; -double *g1 = g0 + envs->g_size * 3; -double *g2 = g1 + envs->g_size * 3; -double *g3 = g2 + envs->g_size * 3; -double *g4 = g3 + envs->g_size * 3; -double *g5 = g4 + envs->g_size * 3; -double *g6 = g5 + envs->g_size * 3; -double *g7 = g6 + envs->g_size * 3; -G2E_D_L(g1, g0, envs->i_l+1, envs->j_l+0, envs->k_l+1, envs->l_l+0); -G2E_D_K(g2, g0, envs->i_l+1, envs->j_l+0, envs->k_l+0, envs->l_l); -G2E_D_K(g3, g1, envs->i_l+1, envs->j_l+0, envs->k_l+0, envs->l_l); -G2E_D_I(g4, g0, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); -G2E_D_I(g5, g1, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); -G2E_D_I(g6, g2, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); -G2E_D_I(g7, g3, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); -double s[27]; -for (n = 0; n < nf; n++) { -ix = idx[0+n*3]; -iy = idx[1+n*3]; -iz = idx[2+n*3]; -for (i = 0; i < 27; i++) { s[i] = 0; } -for (i = 0; i < nrys_roots; i++) { -s[0] += g7[ix+i] * g0[iy+i] * g0[iz+i]; -s[1] += g6[ix+i] * g1[iy+i] * g0[iz+i]; -s[2] += g6[ix+i] * g0[iy+i] * g1[iz+i]; -s[3] += g5[ix+i] * g2[iy+i] * g0[iz+i]; -s[4] += g4[ix+i] * g3[iy+i] * g0[iz+i]; -s[5] += g4[ix+i] * g2[iy+i] * g1[iz+i]; -s[6] += g5[ix+i] * g0[iy+i] * g2[iz+i]; -s[7] += g4[ix+i] * g1[iy+i] * g2[iz+i]; -s[8] += g4[ix+i] * g0[iy+i] * g3[iz+i]; -s[9] += g3[ix+i] * g4[iy+i] * g0[iz+i]; -s[10] += g2[ix+i] * g5[iy+i] * g0[iz+i]; -s[11] += g2[ix+i] * g4[iy+i] * g1[iz+i]; -s[12] += g1[ix+i] * g6[iy+i] * g0[iz+i]; -s[13] += g0[ix+i] * g7[iy+i] * g0[iz+i]; -s[14] += g0[ix+i] * g6[iy+i] * g1[iz+i]; -s[15] += g1[ix+i] * g4[iy+i] * g2[iz+i]; -s[16] += g0[ix+i] * g5[iy+i] * g2[iz+i]; -s[17] += g0[ix+i] * g4[iy+i] * g3[iz+i]; -s[18] += g3[ix+i] * g0[iy+i] * g4[iz+i]; -s[19] += g2[ix+i] * g1[iy+i] * g4[iz+i]; -s[20] += g2[ix+i] * g0[iy+i] * g5[iz+i]; -s[21] += g1[ix+i] * g2[iy+i] * g4[iz+i]; -s[22] += g0[ix+i] * g3[iy+i] * g4[iz+i]; -s[23] += g0[ix+i] * g2[iy+i] * g5[iz+i]; -s[24] += g1[ix+i] * g0[iy+i] * g6[iz+i]; -s[25] += g0[ix+i] * g1[iy+i] * g6[iz+i]; -s[26] += g0[ix+i] * g0[iy+i] * g7[iz+i]; -} -if (gout_empty) { -gout[n*12+0] = + s[5] - s[7]; -gout[n*12+1] = + s[6] - s[2]; -gout[n*12+2] = + s[1] - s[3]; -gout[n*12+3] = + s[0] + s[4] + s[8]; -gout[n*12+4] = + s[14] - s[16]; -gout[n*12+5] = + s[15] - s[11]; -gout[n*12+6] = + s[10] - s[12]; -gout[n*12+7] = + s[9] + s[13] + s[17]; -gout[n*12+8] = + s[23] - s[25]; -gout[n*12+9] = + s[24] - s[20]; -gout[n*12+10] = + s[19] - s[21]; -gout[n*12+11] = + s[18] + s[22] + s[26]; -} else { -gout[n*12+0] += + s[5] - s[7]; -gout[n*12+1] += + s[6] - s[2]; -gout[n*12+2] += + s[1] - s[3]; -gout[n*12+3] += + s[0] + s[4] + s[8]; -gout[n*12+4] += + s[14] - s[16]; -gout[n*12+5] += + s[15] - s[11]; -gout[n*12+6] += + s[10] - s[12]; -gout[n*12+7] += + s[9] + s[13] + s[17]; -gout[n*12+8] += + s[23] - s[25]; -gout[n*12+9] += + s[24] - s[20]; -gout[n*12+10] += + s[19] - s[21]; -gout[n*12+11] += + s[18] + s[22] + s[26]; -}}} -void int2e_ip1spsp2_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) { -FINT ng[] = {1, 0, 1, 1, 3, 1, 4, 3}; -CINTall_2e_optimizer(opt, ng, atm, natm, bas, nbas, env); -} -CACHE_SIZE_T int2e_ip1spsp2_cart(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { -FINT ng[] = {1, 0, 1, 1, 3, 1, 4, 3}; -CINTEnvVars envs; -CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -envs.f_gout = &CINTgout2e_int2e_ip1spsp2; -return CINT2e_drv(out, dims, &envs, opt, cache, &c2s_cart_2e1); -} -CACHE_SIZE_T int2e_ip1spsp2_sph(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { -FINT ng[] = {1, 0, 1, 1, 3, 1, 4, 3}; -CINTEnvVars envs; -CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -envs.f_gout = &CINTgout2e_int2e_ip1spsp2; -return CINT2e_drv(out, dims, &envs, opt, cache, &c2s_sph_2e1); -} -CACHE_SIZE_T int2e_ip1spsp2_spinor(double complex *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { -FINT ng[] = {1, 0, 1, 1, 3, 1, 4, 3}; -CINTEnvVars envs; -CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -envs.f_gout = &CINTgout2e_int2e_ip1spsp2; -return CINT2e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_2e1, &c2s_si_2e2); -} -ALL_CINT(int2e_ip1spsp2) -ALL_CINT_FORTRAN_(int2e_ip1spsp2) -void CINTgout2e_int2e_ipspsp1spsp2(double *gout, -double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { -FINT nf = envs->nf; -FINT nrys_roots = envs->nrys_roots; -FINT ix, iy, iz, i, n; -double *g0 = g; -double *g1 = g0 + envs->g_size * 3; -double *g2 = g1 + envs->g_size * 3; -double *g3 = g2 + envs->g_size * 3; -double *g4 = g3 + envs->g_size * 3; -double *g5 = g4 + envs->g_size * 3; -double *g6 = g5 + envs->g_size * 3; -double *g7 = g6 + envs->g_size * 3; -double *g8 = g7 + envs->g_size * 3; -double *g9 = g8 + envs->g_size * 3; -double *g10 = g9 + envs->g_size * 3; -double *g11 = g10 + envs->g_size * 3; -double *g12 = g11 + envs->g_size * 3; -double *g13 = g12 + envs->g_size * 3; -double *g14 = g13 + envs->g_size * 3; -double *g15 = g14 + envs->g_size * 3; -double *g16 = g15 + envs->g_size * 3; -double *g17 = g16 + envs->g_size * 3; -double *g18 = g17 + envs->g_size * 3; -double *g19 = g18 + envs->g_size * 3; -double *g20 = g19 + envs->g_size * 3; -double *g21 = g20 + envs->g_size * 3; -double *g22 = g21 + envs->g_size * 3; -double *g23 = g22 + envs->g_size * 3; -double *g24 = g23 + envs->g_size * 3; -double *g25 = g24 + envs->g_size * 3; -double *g26 = g25 + envs->g_size * 3; -double *g27 = g26 + envs->g_size * 3; -double *g28 = g27 + envs->g_size * 3; -double *g29 = g28 + envs->g_size * 3; -double *g30 = g29 + envs->g_size * 3; -double *g31 = g30 + envs->g_size * 3; -G2E_D_L(g1, g0, envs->i_l+2, envs->j_l+1, envs->k_l+1, envs->l_l+0); -G2E_D_K(g2, g0, envs->i_l+2, envs->j_l+1, envs->k_l+0, envs->l_l); -G2E_D_K(g3, g1, envs->i_l+2, envs->j_l+1, envs->k_l+0, envs->l_l); -G2E_D_J(g4, g0, envs->i_l+2, envs->j_l+0, envs->k_l, envs->l_l); -G2E_D_J(g5, g1, envs->i_l+2, envs->j_l+0, envs->k_l, envs->l_l); -G2E_D_J(g6, g2, envs->i_l+2, envs->j_l+0, envs->k_l, envs->l_l); -G2E_D_J(g7, g3, envs->i_l+2, envs->j_l+0, envs->k_l, envs->l_l); -G2E_D_I(g8, g0, envs->i_l+1, envs->j_l, envs->k_l, envs->l_l); -G2E_D_I(g9, g1, envs->i_l+1, envs->j_l, envs->k_l, envs->l_l); -G2E_D_I(g10, g2, envs->i_l+1, envs->j_l, envs->k_l, envs->l_l); -G2E_D_I(g11, g3, envs->i_l+1, envs->j_l, envs->k_l, envs->l_l); -G2E_D_I(g12, g4, envs->i_l+1, envs->j_l, envs->k_l, envs->l_l); -G2E_D_I(g13, g5, envs->i_l+1, envs->j_l, envs->k_l, envs->l_l); -G2E_D_I(g14, g6, envs->i_l+1, envs->j_l, envs->k_l, envs->l_l); -G2E_D_I(g15, g7, envs->i_l+1, envs->j_l, envs->k_l, envs->l_l); -G2E_D_I(g16, g0, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); -G2E_D_I(g17, g1, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); -G2E_D_I(g18, g2, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); -G2E_D_I(g19, g3, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); -G2E_D_I(g20, g4, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); -G2E_D_I(g21, g5, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); -G2E_D_I(g22, g6, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); -G2E_D_I(g23, g7, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); -G2E_D_I(g24, g8, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); -G2E_D_I(g25, g9, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); -G2E_D_I(g26, g10, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); -G2E_D_I(g27, g11, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); -G2E_D_I(g28, g12, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); -G2E_D_I(g29, g13, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); -G2E_D_I(g30, g14, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); -G2E_D_I(g31, g15, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); -double s[243]; -for (n = 0; n < nf; n++) { -ix = idx[0+n*3]; -iy = idx[1+n*3]; -iz = idx[2+n*3]; -for (i = 0; i < 243; i++) { s[i] = 0; } -for (i = 0; i < nrys_roots; i++) { -s[0] += g31[ix+i] * g0[iy+i] * g0[iz+i]; -s[1] += g30[ix+i] * g1[iy+i] * g0[iz+i]; -s[2] += g30[ix+i] * g0[iy+i] * g1[iz+i]; -s[3] += g29[ix+i] * g2[iy+i] * g0[iz+i]; -s[4] += g28[ix+i] * g3[iy+i] * g0[iz+i]; -s[5] += g28[ix+i] * g2[iy+i] * g1[iz+i]; -s[6] += g29[ix+i] * g0[iy+i] * g2[iz+i]; -s[7] += g28[ix+i] * g1[iy+i] * g2[iz+i]; -s[8] += g28[ix+i] * g0[iy+i] * g3[iz+i]; -s[9] += g27[ix+i] * g4[iy+i] * g0[iz+i]; -s[10] += g26[ix+i] * g5[iy+i] * g0[iz+i]; -s[11] += g26[ix+i] * g4[iy+i] * g1[iz+i]; -s[12] += g25[ix+i] * g6[iy+i] * g0[iz+i]; -s[13] += g24[ix+i] * g7[iy+i] * g0[iz+i]; -s[14] += g24[ix+i] * g6[iy+i] * g1[iz+i]; -s[15] += g25[ix+i] * g4[iy+i] * g2[iz+i]; -s[16] += g24[ix+i] * g5[iy+i] * g2[iz+i]; -s[17] += g24[ix+i] * g4[iy+i] * g3[iz+i]; -s[18] += g27[ix+i] * g0[iy+i] * g4[iz+i]; -s[19] += g26[ix+i] * g1[iy+i] * g4[iz+i]; -s[20] += g26[ix+i] * g0[iy+i] * g5[iz+i]; -s[21] += g25[ix+i] * g2[iy+i] * g4[iz+i]; -s[22] += g24[ix+i] * g3[iy+i] * g4[iz+i]; -s[23] += g24[ix+i] * g2[iy+i] * g5[iz+i]; -s[24] += g25[ix+i] * g0[iy+i] * g6[iz+i]; -s[25] += g24[ix+i] * g1[iy+i] * g6[iz+i]; -s[26] += g24[ix+i] * g0[iy+i] * g7[iz+i]; -s[27] += g23[ix+i] * g8[iy+i] * g0[iz+i]; -s[28] += g22[ix+i] * g9[iy+i] * g0[iz+i]; -s[29] += g22[ix+i] * g8[iy+i] * g1[iz+i]; -s[30] += g21[ix+i] * g10[iy+i] * g0[iz+i]; -s[31] += g20[ix+i] * g11[iy+i] * g0[iz+i]; -s[32] += g20[ix+i] * g10[iy+i] * g1[iz+i]; -s[33] += g21[ix+i] * g8[iy+i] * g2[iz+i]; -s[34] += g20[ix+i] * g9[iy+i] * g2[iz+i]; -s[35] += g20[ix+i] * g8[iy+i] * g3[iz+i]; -s[36] += g19[ix+i] * g12[iy+i] * g0[iz+i]; -s[37] += g18[ix+i] * g13[iy+i] * g0[iz+i]; -s[38] += g18[ix+i] * g12[iy+i] * g1[iz+i]; -s[39] += g17[ix+i] * g14[iy+i] * g0[iz+i]; -s[40] += g16[ix+i] * g15[iy+i] * g0[iz+i]; -s[41] += g16[ix+i] * g14[iy+i] * g1[iz+i]; -s[42] += g17[ix+i] * g12[iy+i] * g2[iz+i]; -s[43] += g16[ix+i] * g13[iy+i] * g2[iz+i]; -s[44] += g16[ix+i] * g12[iy+i] * g3[iz+i]; -s[45] += g19[ix+i] * g8[iy+i] * g4[iz+i]; -s[46] += g18[ix+i] * g9[iy+i] * g4[iz+i]; -s[47] += g18[ix+i] * g8[iy+i] * g5[iz+i]; -s[48] += g17[ix+i] * g10[iy+i] * g4[iz+i]; -s[49] += g16[ix+i] * g11[iy+i] * g4[iz+i]; -s[50] += g16[ix+i] * g10[iy+i] * g5[iz+i]; -s[51] += g17[ix+i] * g8[iy+i] * g6[iz+i]; -s[52] += g16[ix+i] * g9[iy+i] * g6[iz+i]; -s[53] += g16[ix+i] * g8[iy+i] * g7[iz+i]; -s[54] += g23[ix+i] * g0[iy+i] * g8[iz+i]; -s[55] += g22[ix+i] * g1[iy+i] * g8[iz+i]; -s[56] += g22[ix+i] * g0[iy+i] * g9[iz+i]; -s[57] += g21[ix+i] * g2[iy+i] * g8[iz+i]; -s[58] += g20[ix+i] * g3[iy+i] * g8[iz+i]; -s[59] += g20[ix+i] * g2[iy+i] * g9[iz+i]; -s[60] += g21[ix+i] * g0[iy+i] * g10[iz+i]; -s[61] += g20[ix+i] * g1[iy+i] * g10[iz+i]; -s[62] += g20[ix+i] * g0[iy+i] * g11[iz+i]; -s[63] += g19[ix+i] * g4[iy+i] * g8[iz+i]; -s[64] += g18[ix+i] * g5[iy+i] * g8[iz+i]; -s[65] += g18[ix+i] * g4[iy+i] * g9[iz+i]; -s[66] += g17[ix+i] * g6[iy+i] * g8[iz+i]; -s[67] += g16[ix+i] * g7[iy+i] * g8[iz+i]; -s[68] += g16[ix+i] * g6[iy+i] * g9[iz+i]; -s[69] += g17[ix+i] * g4[iy+i] * g10[iz+i]; -s[70] += g16[ix+i] * g5[iy+i] * g10[iz+i]; -s[71] += g16[ix+i] * g4[iy+i] * g11[iz+i]; -s[72] += g19[ix+i] * g0[iy+i] * g12[iz+i]; -s[73] += g18[ix+i] * g1[iy+i] * g12[iz+i]; -s[74] += g18[ix+i] * g0[iy+i] * g13[iz+i]; -s[75] += g17[ix+i] * g2[iy+i] * g12[iz+i]; -s[76] += g16[ix+i] * g3[iy+i] * g12[iz+i]; -s[77] += g16[ix+i] * g2[iy+i] * g13[iz+i]; -s[78] += g17[ix+i] * g0[iy+i] * g14[iz+i]; -s[79] += g16[ix+i] * g1[iy+i] * g14[iz+i]; -s[80] += g16[ix+i] * g0[iy+i] * g15[iz+i]; -s[81] += g15[ix+i] * g16[iy+i] * g0[iz+i]; -s[82] += g14[ix+i] * g17[iy+i] * g0[iz+i]; -s[83] += g14[ix+i] * g16[iy+i] * g1[iz+i]; -s[84] += g13[ix+i] * g18[iy+i] * g0[iz+i]; -s[85] += g12[ix+i] * g19[iy+i] * g0[iz+i]; -s[86] += g12[ix+i] * g18[iy+i] * g1[iz+i]; -s[87] += g13[ix+i] * g16[iy+i] * g2[iz+i]; -s[88] += g12[ix+i] * g17[iy+i] * g2[iz+i]; -s[89] += g12[ix+i] * g16[iy+i] * g3[iz+i]; -s[90] += g11[ix+i] * g20[iy+i] * g0[iz+i]; -s[91] += g10[ix+i] * g21[iy+i] * g0[iz+i]; -s[92] += g10[ix+i] * g20[iy+i] * g1[iz+i]; -s[93] += g9[ix+i] * g22[iy+i] * g0[iz+i]; -s[94] += g8[ix+i] * g23[iy+i] * g0[iz+i]; -s[95] += g8[ix+i] * g22[iy+i] * g1[iz+i]; -s[96] += g9[ix+i] * g20[iy+i] * g2[iz+i]; -s[97] += g8[ix+i] * g21[iy+i] * g2[iz+i]; -s[98] += g8[ix+i] * g20[iy+i] * g3[iz+i]; -s[99] += g11[ix+i] * g16[iy+i] * g4[iz+i]; -s[100] += g10[ix+i] * g17[iy+i] * g4[iz+i]; -s[101] += g10[ix+i] * g16[iy+i] * g5[iz+i]; -s[102] += g9[ix+i] * g18[iy+i] * g4[iz+i]; -s[103] += g8[ix+i] * g19[iy+i] * g4[iz+i]; -s[104] += g8[ix+i] * g18[iy+i] * g5[iz+i]; -s[105] += g9[ix+i] * g16[iy+i] * g6[iz+i]; -s[106] += g8[ix+i] * g17[iy+i] * g6[iz+i]; -s[107] += g8[ix+i] * g16[iy+i] * g7[iz+i]; -s[108] += g7[ix+i] * g24[iy+i] * g0[iz+i]; -s[109] += g6[ix+i] * g25[iy+i] * g0[iz+i]; -s[110] += g6[ix+i] * g24[iy+i] * g1[iz+i]; -s[111] += g5[ix+i] * g26[iy+i] * g0[iz+i]; -s[112] += g4[ix+i] * g27[iy+i] * g0[iz+i]; -s[113] += g4[ix+i] * g26[iy+i] * g1[iz+i]; -s[114] += g5[ix+i] * g24[iy+i] * g2[iz+i]; -s[115] += g4[ix+i] * g25[iy+i] * g2[iz+i]; -s[116] += g4[ix+i] * g24[iy+i] * g3[iz+i]; -s[117] += g3[ix+i] * g28[iy+i] * g0[iz+i]; -s[118] += g2[ix+i] * g29[iy+i] * g0[iz+i]; -s[119] += g2[ix+i] * g28[iy+i] * g1[iz+i]; -s[120] += g1[ix+i] * g30[iy+i] * g0[iz+i]; -s[121] += g0[ix+i] * g31[iy+i] * g0[iz+i]; -s[122] += g0[ix+i] * g30[iy+i] * g1[iz+i]; -s[123] += g1[ix+i] * g28[iy+i] * g2[iz+i]; -s[124] += g0[ix+i] * g29[iy+i] * g2[iz+i]; -s[125] += g0[ix+i] * g28[iy+i] * g3[iz+i]; -s[126] += g3[ix+i] * g24[iy+i] * g4[iz+i]; -s[127] += g2[ix+i] * g25[iy+i] * g4[iz+i]; -s[128] += g2[ix+i] * g24[iy+i] * g5[iz+i]; -s[129] += g1[ix+i] * g26[iy+i] * g4[iz+i]; -s[130] += g0[ix+i] * g27[iy+i] * g4[iz+i]; -s[131] += g0[ix+i] * g26[iy+i] * g5[iz+i]; -s[132] += g1[ix+i] * g24[iy+i] * g6[iz+i]; -s[133] += g0[ix+i] * g25[iy+i] * g6[iz+i]; -s[134] += g0[ix+i] * g24[iy+i] * g7[iz+i]; -s[135] += g7[ix+i] * g16[iy+i] * g8[iz+i]; -s[136] += g6[ix+i] * g17[iy+i] * g8[iz+i]; -s[137] += g6[ix+i] * g16[iy+i] * g9[iz+i]; -s[138] += g5[ix+i] * g18[iy+i] * g8[iz+i]; -s[139] += g4[ix+i] * g19[iy+i] * g8[iz+i]; -s[140] += g4[ix+i] * g18[iy+i] * g9[iz+i]; -s[141] += g5[ix+i] * g16[iy+i] * g10[iz+i]; -s[142] += g4[ix+i] * g17[iy+i] * g10[iz+i]; -s[143] += g4[ix+i] * g16[iy+i] * g11[iz+i]; -s[144] += g3[ix+i] * g20[iy+i] * g8[iz+i]; -s[145] += g2[ix+i] * g21[iy+i] * g8[iz+i]; -s[146] += g2[ix+i] * g20[iy+i] * g9[iz+i]; -s[147] += g1[ix+i] * g22[iy+i] * g8[iz+i]; -s[148] += g0[ix+i] * g23[iy+i] * g8[iz+i]; -s[149] += g0[ix+i] * g22[iy+i] * g9[iz+i]; -s[150] += g1[ix+i] * g20[iy+i] * g10[iz+i]; -s[151] += g0[ix+i] * g21[iy+i] * g10[iz+i]; -s[152] += g0[ix+i] * g20[iy+i] * g11[iz+i]; -s[153] += g3[ix+i] * g16[iy+i] * g12[iz+i]; -s[154] += g2[ix+i] * g17[iy+i] * g12[iz+i]; -s[155] += g2[ix+i] * g16[iy+i] * g13[iz+i]; -s[156] += g1[ix+i] * g18[iy+i] * g12[iz+i]; -s[157] += g0[ix+i] * g19[iy+i] * g12[iz+i]; -s[158] += g0[ix+i] * g18[iy+i] * g13[iz+i]; -s[159] += g1[ix+i] * g16[iy+i] * g14[iz+i]; -s[160] += g0[ix+i] * g17[iy+i] * g14[iz+i]; -s[161] += g0[ix+i] * g16[iy+i] * g15[iz+i]; -s[162] += g15[ix+i] * g0[iy+i] * g16[iz+i]; -s[163] += g14[ix+i] * g1[iy+i] * g16[iz+i]; -s[164] += g14[ix+i] * g0[iy+i] * g17[iz+i]; -s[165] += g13[ix+i] * g2[iy+i] * g16[iz+i]; -s[166] += g12[ix+i] * g3[iy+i] * g16[iz+i]; -s[167] += g12[ix+i] * g2[iy+i] * g17[iz+i]; -s[168] += g13[ix+i] * g0[iy+i] * g18[iz+i]; -s[169] += g12[ix+i] * g1[iy+i] * g18[iz+i]; -s[170] += g12[ix+i] * g0[iy+i] * g19[iz+i]; -s[171] += g11[ix+i] * g4[iy+i] * g16[iz+i]; -s[172] += g10[ix+i] * g5[iy+i] * g16[iz+i]; -s[173] += g10[ix+i] * g4[iy+i] * g17[iz+i]; -s[174] += g9[ix+i] * g6[iy+i] * g16[iz+i]; -s[175] += g8[ix+i] * g7[iy+i] * g16[iz+i]; -s[176] += g8[ix+i] * g6[iy+i] * g17[iz+i]; -s[177] += g9[ix+i] * g4[iy+i] * g18[iz+i]; -s[178] += g8[ix+i] * g5[iy+i] * g18[iz+i]; -s[179] += g8[ix+i] * g4[iy+i] * g19[iz+i]; -s[180] += g11[ix+i] * g0[iy+i] * g20[iz+i]; -s[181] += g10[ix+i] * g1[iy+i] * g20[iz+i]; -s[182] += g10[ix+i] * g0[iy+i] * g21[iz+i]; -s[183] += g9[ix+i] * g2[iy+i] * g20[iz+i]; -s[184] += g8[ix+i] * g3[iy+i] * g20[iz+i]; -s[185] += g8[ix+i] * g2[iy+i] * g21[iz+i]; -s[186] += g9[ix+i] * g0[iy+i] * g22[iz+i]; -s[187] += g8[ix+i] * g1[iy+i] * g22[iz+i]; -s[188] += g8[ix+i] * g0[iy+i] * g23[iz+i]; -s[189] += g7[ix+i] * g8[iy+i] * g16[iz+i]; -s[190] += g6[ix+i] * g9[iy+i] * g16[iz+i]; -s[191] += g6[ix+i] * g8[iy+i] * g17[iz+i]; -s[192] += g5[ix+i] * g10[iy+i] * g16[iz+i]; -s[193] += g4[ix+i] * g11[iy+i] * g16[iz+i]; -s[194] += g4[ix+i] * g10[iy+i] * g17[iz+i]; -s[195] += g5[ix+i] * g8[iy+i] * g18[iz+i]; -s[196] += g4[ix+i] * g9[iy+i] * g18[iz+i]; -s[197] += g4[ix+i] * g8[iy+i] * g19[iz+i]; -s[198] += g3[ix+i] * g12[iy+i] * g16[iz+i]; -s[199] += g2[ix+i] * g13[iy+i] * g16[iz+i]; -s[200] += g2[ix+i] * g12[iy+i] * g17[iz+i]; -s[201] += g1[ix+i] * g14[iy+i] * g16[iz+i]; -s[202] += g0[ix+i] * g15[iy+i] * g16[iz+i]; -s[203] += g0[ix+i] * g14[iy+i] * g17[iz+i]; -s[204] += g1[ix+i] * g12[iy+i] * g18[iz+i]; -s[205] += g0[ix+i] * g13[iy+i] * g18[iz+i]; -s[206] += g0[ix+i] * g12[iy+i] * g19[iz+i]; -s[207] += g3[ix+i] * g8[iy+i] * g20[iz+i]; -s[208] += g2[ix+i] * g9[iy+i] * g20[iz+i]; -s[209] += g2[ix+i] * g8[iy+i] * g21[iz+i]; -s[210] += g1[ix+i] * g10[iy+i] * g20[iz+i]; -s[211] += g0[ix+i] * g11[iy+i] * g20[iz+i]; -s[212] += g0[ix+i] * g10[iy+i] * g21[iz+i]; -s[213] += g1[ix+i] * g8[iy+i] * g22[iz+i]; -s[214] += g0[ix+i] * g9[iy+i] * g22[iz+i]; -s[215] += g0[ix+i] * g8[iy+i] * g23[iz+i]; -s[216] += g7[ix+i] * g0[iy+i] * g24[iz+i]; -s[217] += g6[ix+i] * g1[iy+i] * g24[iz+i]; -s[218] += g6[ix+i] * g0[iy+i] * g25[iz+i]; -s[219] += g5[ix+i] * g2[iy+i] * g24[iz+i]; -s[220] += g4[ix+i] * g3[iy+i] * g24[iz+i]; -s[221] += g4[ix+i] * g2[iy+i] * g25[iz+i]; -s[222] += g5[ix+i] * g0[iy+i] * g26[iz+i]; -s[223] += g4[ix+i] * g1[iy+i] * g26[iz+i]; -s[224] += g4[ix+i] * g0[iy+i] * g27[iz+i]; -s[225] += g3[ix+i] * g4[iy+i] * g24[iz+i]; -s[226] += g2[ix+i] * g5[iy+i] * g24[iz+i]; -s[227] += g2[ix+i] * g4[iy+i] * g25[iz+i]; -s[228] += g1[ix+i] * g6[iy+i] * g24[iz+i]; -s[229] += g0[ix+i] * g7[iy+i] * g24[iz+i]; -s[230] += g0[ix+i] * g6[iy+i] * g25[iz+i]; -s[231] += g1[ix+i] * g4[iy+i] * g26[iz+i]; -s[232] += g0[ix+i] * g5[iy+i] * g26[iz+i]; -s[233] += g0[ix+i] * g4[iy+i] * g27[iz+i]; -s[234] += g3[ix+i] * g0[iy+i] * g28[iz+i]; -s[235] += g2[ix+i] * g1[iy+i] * g28[iz+i]; -s[236] += g2[ix+i] * g0[iy+i] * g29[iz+i]; -s[237] += g1[ix+i] * g2[iy+i] * g28[iz+i]; -s[238] += g0[ix+i] * g3[iy+i] * g28[iz+i]; -s[239] += g0[ix+i] * g2[iy+i] * g29[iz+i]; -s[240] += g1[ix+i] * g0[iy+i] * g30[iz+i]; -s[241] += g0[ix+i] * g1[iy+i] * g30[iz+i]; -s[242] += g0[ix+i] * g0[iy+i] * g31[iz+i]; -} -if (gout_empty) { -gout[n*48+0] = + s[104] - s[176] - s[106] + s[178]; -gout[n*48+1] = + s[167] - s[23] - s[169] + s[25]; -gout[n*48+2] = + s[14] - s[86] - s[16] + s[88]; -gout[n*48+3] = + s[5] + s[95] + s[185] - s[7] - s[97] - s[187]; -gout[n*48+4] = + s[105] - s[177] - s[101] + s[173]; -gout[n*48+5] = + s[168] - s[24] - s[164] + s[20]; -gout[n*48+6] = + s[15] - s[87] - s[11] + s[83]; -gout[n*48+7] = + s[6] + s[96] + s[186] - s[2] - s[92] - s[182]; -gout[n*48+8] = + s[100] - s[172] - s[102] + s[174]; -gout[n*48+9] = + s[163] - s[19] - s[165] + s[21]; -gout[n*48+10] = + s[10] - s[82] - s[12] + s[84]; -gout[n*48+11] = + s[1] + s[91] + s[181] - s[3] - s[93] - s[183]; -gout[n*48+12] = + s[99] - s[171] + s[103] - s[175] + s[107] - s[179]; -gout[n*48+13] = + s[162] - s[18] + s[166] - s[22] + s[170] - s[26]; -gout[n*48+14] = + s[9] - s[81] + s[13] - s[85] + s[17] - s[89]; -gout[n*48+15] = + s[0] + s[90] + s[180] + s[4] + s[94] + s[184] + s[8] + s[98] + s[188]; -gout[n*48+16] = + s[131] - s[203] - s[133] + s[205]; -gout[n*48+17] = + s[194] - s[50] - s[196] + s[52]; -gout[n*48+18] = + s[41] - s[113] - s[43] + s[115]; -gout[n*48+19] = + s[32] + s[122] + s[212] - s[34] - s[124] - s[214]; -gout[n*48+20] = + s[132] - s[204] - s[128] + s[200]; -gout[n*48+21] = + s[195] - s[51] - s[191] + s[47]; -gout[n*48+22] = + s[42] - s[114] - s[38] + s[110]; -gout[n*48+23] = + s[33] + s[123] + s[213] - s[29] - s[119] - s[209]; -gout[n*48+24] = + s[127] - s[199] - s[129] + s[201]; -gout[n*48+25] = + s[190] - s[46] - s[192] + s[48]; -gout[n*48+26] = + s[37] - s[109] - s[39] + s[111]; -gout[n*48+27] = + s[28] + s[118] + s[208] - s[30] - s[120] - s[210]; -gout[n*48+28] = + s[126] - s[198] + s[130] - s[202] + s[134] - s[206]; -gout[n*48+29] = + s[189] - s[45] + s[193] - s[49] + s[197] - s[53]; -gout[n*48+30] = + s[36] - s[108] + s[40] - s[112] + s[44] - s[116]; -gout[n*48+31] = + s[27] + s[117] + s[207] + s[31] + s[121] + s[211] + s[35] + s[125] + s[215]; -gout[n*48+32] = + s[158] - s[230] - s[160] + s[232]; -gout[n*48+33] = + s[221] - s[77] - s[223] + s[79]; -gout[n*48+34] = + s[68] - s[140] - s[70] + s[142]; -gout[n*48+35] = + s[59] + s[149] + s[239] - s[61] - s[151] - s[241]; -gout[n*48+36] = + s[159] - s[231] - s[155] + s[227]; -gout[n*48+37] = + s[222] - s[78] - s[218] + s[74]; -gout[n*48+38] = + s[69] - s[141] - s[65] + s[137]; -gout[n*48+39] = + s[60] + s[150] + s[240] - s[56] - s[146] - s[236]; -gout[n*48+40] = + s[154] - s[226] - s[156] + s[228]; -gout[n*48+41] = + s[217] - s[73] - s[219] + s[75]; -gout[n*48+42] = + s[64] - s[136] - s[66] + s[138]; -gout[n*48+43] = + s[55] + s[145] + s[235] - s[57] - s[147] - s[237]; -gout[n*48+44] = + s[153] - s[225] + s[157] - s[229] + s[161] - s[233]; -gout[n*48+45] = + s[216] - s[72] + s[220] - s[76] + s[224] - s[80]; -gout[n*48+46] = + s[63] - s[135] + s[67] - s[139] + s[71] - s[143]; -gout[n*48+47] = + s[54] + s[144] + s[234] + s[58] + s[148] + s[238] + s[62] + s[152] + s[242]; -} else { -gout[n*48+0] += + s[104] - s[176] - s[106] + s[178]; -gout[n*48+1] += + s[167] - s[23] - s[169] + s[25]; -gout[n*48+2] += + s[14] - s[86] - s[16] + s[88]; -gout[n*48+3] += + s[5] + s[95] + s[185] - s[7] - s[97] - s[187]; -gout[n*48+4] += + s[105] - s[177] - s[101] + s[173]; -gout[n*48+5] += + s[168] - s[24] - s[164] + s[20]; -gout[n*48+6] += + s[15] - s[87] - s[11] + s[83]; -gout[n*48+7] += + s[6] + s[96] + s[186] - s[2] - s[92] - s[182]; -gout[n*48+8] += + s[100] - s[172] - s[102] + s[174]; -gout[n*48+9] += + s[163] - s[19] - s[165] + s[21]; -gout[n*48+10] += + s[10] - s[82] - s[12] + s[84]; -gout[n*48+11] += + s[1] + s[91] + s[181] - s[3] - s[93] - s[183]; -gout[n*48+12] += + s[99] - s[171] + s[103] - s[175] + s[107] - s[179]; -gout[n*48+13] += + s[162] - s[18] + s[166] - s[22] + s[170] - s[26]; -gout[n*48+14] += + s[9] - s[81] + s[13] - s[85] + s[17] - s[89]; -gout[n*48+15] += + s[0] + s[90] + s[180] + s[4] + s[94] + s[184] + s[8] + s[98] + s[188]; -gout[n*48+16] += + s[131] - s[203] - s[133] + s[205]; -gout[n*48+17] += + s[194] - s[50] - s[196] + s[52]; -gout[n*48+18] += + s[41] - s[113] - s[43] + s[115]; -gout[n*48+19] += + s[32] + s[122] + s[212] - s[34] - s[124] - s[214]; -gout[n*48+20] += + s[132] - s[204] - s[128] + s[200]; -gout[n*48+21] += + s[195] - s[51] - s[191] + s[47]; -gout[n*48+22] += + s[42] - s[114] - s[38] + s[110]; -gout[n*48+23] += + s[33] + s[123] + s[213] - s[29] - s[119] - s[209]; -gout[n*48+24] += + s[127] - s[199] - s[129] + s[201]; -gout[n*48+25] += + s[190] - s[46] - s[192] + s[48]; -gout[n*48+26] += + s[37] - s[109] - s[39] + s[111]; -gout[n*48+27] += + s[28] + s[118] + s[208] - s[30] - s[120] - s[210]; -gout[n*48+28] += + s[126] - s[198] + s[130] - s[202] + s[134] - s[206]; -gout[n*48+29] += + s[189] - s[45] + s[193] - s[49] + s[197] - s[53]; -gout[n*48+30] += + s[36] - s[108] + s[40] - s[112] + s[44] - s[116]; -gout[n*48+31] += + s[27] + s[117] + s[207] + s[31] + s[121] + s[211] + s[35] + s[125] + s[215]; -gout[n*48+32] += + s[158] - s[230] - s[160] + s[232]; -gout[n*48+33] += + s[221] - s[77] - s[223] + s[79]; -gout[n*48+34] += + s[68] - s[140] - s[70] + s[142]; -gout[n*48+35] += + s[59] + s[149] + s[239] - s[61] - s[151] - s[241]; -gout[n*48+36] += + s[159] - s[231] - s[155] + s[227]; -gout[n*48+37] += + s[222] - s[78] - s[218] + s[74]; -gout[n*48+38] += + s[69] - s[141] - s[65] + s[137]; -gout[n*48+39] += + s[60] + s[150] + s[240] - s[56] - s[146] - s[236]; -gout[n*48+40] += + s[154] - s[226] - s[156] + s[228]; -gout[n*48+41] += + s[217] - s[73] - s[219] + s[75]; -gout[n*48+42] += + s[64] - s[136] - s[66] + s[138]; -gout[n*48+43] += + s[55] + s[145] + s[235] - s[57] - s[147] - s[237]; -gout[n*48+44] += + s[153] - s[225] + s[157] - s[229] + s[161] - s[233]; -gout[n*48+45] += + s[216] - s[72] + s[220] - s[76] + s[224] - s[80]; -gout[n*48+46] += + s[63] - s[135] + s[67] - s[139] + s[71] - s[143]; -gout[n*48+47] += + s[54] + s[144] + s[234] + s[58] + s[148] + s[238] + s[62] + s[152] + s[242]; -}}} -void int2e_ipspsp1spsp2_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) { -FINT ng[] = {2, 1, 1, 1, 5, 4, 4, 3}; -CINTall_2e_optimizer(opt, ng, atm, natm, bas, nbas, env); -} -CACHE_SIZE_T int2e_ipspsp1spsp2_cart(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { -FINT ng[] = {2, 1, 1, 1, 5, 4, 4, 3}; -CINTEnvVars envs; -CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -envs.f_gout = &CINTgout2e_int2e_ipspsp1spsp2; -return CINT2e_drv(out, dims, &envs, opt, cache, &c2s_cart_2e1); -} -CACHE_SIZE_T int2e_ipspsp1spsp2_sph(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { -FINT ng[] = {2, 1, 1, 1, 5, 4, 4, 3}; -CINTEnvVars envs; -CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -envs.f_gout = &CINTgout2e_int2e_ipspsp1spsp2; -return CINT2e_drv(out, dims, &envs, opt, cache, &c2s_sph_2e1); -} -CACHE_SIZE_T int2e_ipspsp1spsp2_spinor(double complex *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { -FINT ng[] = {2, 1, 1, 1, 5, 4, 4, 3}; -CINTEnvVars envs; -CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -envs.f_gout = &CINTgout2e_int2e_ipspsp1spsp2; -return CINT2e_spinor_drv(out, dims, &envs, opt, cache, &c2s_si_2e1, &c2s_si_2e2); -} -ALL_CINT(int2e_ipspsp1spsp2) -ALL_CINT_FORTRAN_(int2e_ipspsp1spsp2) -void CINTgout2e_int2e_ipsrsr1(double *gout, -double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { -FINT nf = envs->nf; -FINT nrys_roots = envs->nrys_roots; -FINT ix, iy, iz, i, n; -double *g0 = g; -double *g1 = g0 + envs->g_size * 3; -double *g2 = g1 + envs->g_size * 3; -double *g3 = g2 + envs->g_size * 3; -double *g4 = g3 + envs->g_size * 3; -double *g5 = g4 + envs->g_size * 3; -double *g6 = g5 + envs->g_size * 3; -double *g7 = g6 + envs->g_size * 3; -G2E_R_J(g1, g0, envs->i_l+2, envs->j_l+0, envs->k_l, envs->l_l); -G2E_D_I(g2, g0, envs->i_l+1, envs->j_l, envs->k_l, envs->l_l); -G2E_D_I(g3, g1, envs->i_l+1, envs->j_l, envs->k_l, envs->l_l); -G2E_R_I(g4, g0, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); -G2E_R_I(g5, g1, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); -G2E_R_I(g6, g2, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); -G2E_R_I(g7, g3, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); -double s[27]; -for (n = 0; n < nf; n++) { -ix = idx[0+n*3]; -iy = idx[1+n*3]; -iz = idx[2+n*3]; -for (i = 0; i < 27; i++) { s[i] = 0; } -for (i = 0; i < nrys_roots; i++) { -s[0] += g7[ix+i] * g0[iy+i] * g0[iz+i]; -s[1] += g6[ix+i] * g1[iy+i] * g0[iz+i]; -s[2] += g6[ix+i] * g0[iy+i] * g1[iz+i]; -s[3] += g5[ix+i] * g2[iy+i] * g0[iz+i]; -s[4] += g4[ix+i] * g3[iy+i] * g0[iz+i]; -s[5] += g4[ix+i] * g2[iy+i] * g1[iz+i]; -s[6] += g5[ix+i] * g0[iy+i] * g2[iz+i]; -s[7] += g4[ix+i] * g1[iy+i] * g2[iz+i]; -s[8] += g4[ix+i] * g0[iy+i] * g3[iz+i]; -s[9] += g3[ix+i] * g4[iy+i] * g0[iz+i]; -s[10] += g2[ix+i] * g5[iy+i] * g0[iz+i]; -s[11] += g2[ix+i] * g4[iy+i] * g1[iz+i]; -s[12] += g1[ix+i] * g6[iy+i] * g0[iz+i]; -s[13] += g0[ix+i] * g7[iy+i] * g0[iz+i]; -s[14] += g0[ix+i] * g6[iy+i] * g1[iz+i]; -s[15] += g1[ix+i] * g4[iy+i] * g2[iz+i]; -s[16] += g0[ix+i] * g5[iy+i] * g2[iz+i]; -s[17] += g0[ix+i] * g4[iy+i] * g3[iz+i]; -s[18] += g3[ix+i] * g0[iy+i] * g4[iz+i]; -s[19] += g2[ix+i] * g1[iy+i] * g4[iz+i]; -s[20] += g2[ix+i] * g0[iy+i] * g5[iz+i]; -s[21] += g1[ix+i] * g2[iy+i] * g4[iz+i]; -s[22] += g0[ix+i] * g3[iy+i] * g4[iz+i]; -s[23] += g0[ix+i] * g2[iy+i] * g5[iz+i]; -s[24] += g1[ix+i] * g0[iy+i] * g6[iz+i]; -s[25] += g0[ix+i] * g1[iy+i] * g6[iz+i]; -s[26] += g0[ix+i] * g0[iy+i] * g7[iz+i]; -} -if (gout_empty) { -gout[n*12+0] = + s[11] - s[19]; -gout[n*12+1] = + s[18] - s[2]; -gout[n*12+2] = + s[1] - s[9]; -gout[n*12+3] = + s[0] + s[10] + s[20]; -gout[n*12+4] = + s[14] - s[22]; -gout[n*12+5] = + s[21] - s[5]; -gout[n*12+6] = + s[4] - s[12]; -gout[n*12+7] = + s[3] + s[13] + s[23]; -gout[n*12+8] = + s[17] - s[25]; -gout[n*12+9] = + s[24] - s[8]; -gout[n*12+10] = + s[7] - s[15]; -gout[n*12+11] = + s[6] + s[16] + s[26]; -} else { -gout[n*12+0] += + s[11] - s[19]; -gout[n*12+1] += + s[18] - s[2]; -gout[n*12+2] += + s[1] - s[9]; -gout[n*12+3] += + s[0] + s[10] + s[20]; -gout[n*12+4] += + s[14] - s[22]; -gout[n*12+5] += + s[21] - s[5]; -gout[n*12+6] += + s[4] - s[12]; -gout[n*12+7] += + s[3] + s[13] + s[23]; -gout[n*12+8] += + s[17] - s[25]; -gout[n*12+9] += + s[24] - s[8]; -gout[n*12+10] += + s[7] - s[15]; -gout[n*12+11] += + s[6] + s[16] + s[26]; -}}} -void int2e_ipsrsr1_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) { -FINT ng[] = {2, 1, 0, 0, 3, 4, 1, 3}; -CINTall_2e_optimizer(opt, ng, atm, natm, bas, nbas, env); -} -CACHE_SIZE_T int2e_ipsrsr1_cart(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { -FINT ng[] = {2, 1, 0, 0, 3, 4, 1, 3}; -CINTEnvVars envs; -CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -envs.f_gout = &CINTgout2e_int2e_ipsrsr1; -return CINT2e_drv(out, dims, &envs, opt, cache, &c2s_cart_2e1); -} -CACHE_SIZE_T int2e_ipsrsr1_sph(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { -FINT ng[] = {2, 1, 0, 0, 3, 4, 1, 3}; -CINTEnvVars envs; -CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -envs.f_gout = &CINTgout2e_int2e_ipsrsr1; -return CINT2e_drv(out, dims, &envs, opt, cache, &c2s_sph_2e1); -} -CACHE_SIZE_T int2e_ipsrsr1_spinor(double complex *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { -FINT ng[] = {2, 1, 0, 0, 3, 4, 1, 3}; -CINTEnvVars envs; -CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -envs.f_gout = &CINTgout2e_int2e_ipsrsr1; -return CINT2e_spinor_drv(out, dims, &envs, opt, cache, &c2s_si_2e1, &c2s_sf_2e2); -} -ALL_CINT(int2e_ipsrsr1) -ALL_CINT_FORTRAN_(int2e_ipsrsr1) -void CINTgout2e_int2e_ip1srsr2(double *gout, -double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { -FINT nf = envs->nf; -FINT nrys_roots = envs->nrys_roots; -FINT ix, iy, iz, i, n; -double *g0 = g; -double *g1 = g0 + envs->g_size * 3; -double *g2 = g1 + envs->g_size * 3; -double *g3 = g2 + envs->g_size * 3; -double *g4 = g3 + envs->g_size * 3; -double *g5 = g4 + envs->g_size * 3; -double *g6 = g5 + envs->g_size * 3; -double *g7 = g6 + envs->g_size * 3; -G2E_R_L(g1, g0, envs->i_l+1, envs->j_l+0, envs->k_l+1, envs->l_l+0); -G2E_R_K(g2, g0, envs->i_l+1, envs->j_l+0, envs->k_l+0, envs->l_l); -G2E_R_K(g3, g1, envs->i_l+1, envs->j_l+0, envs->k_l+0, envs->l_l); -G2E_D_I(g4, g0, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); -G2E_D_I(g5, g1, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); -G2E_D_I(g6, g2, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); -G2E_D_I(g7, g3, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); -double s[27]; -for (n = 0; n < nf; n++) { -ix = idx[0+n*3]; -iy = idx[1+n*3]; -iz = idx[2+n*3]; -for (i = 0; i < 27; i++) { s[i] = 0; } -for (i = 0; i < nrys_roots; i++) { -s[0] += g7[ix+i] * g0[iy+i] * g0[iz+i]; -s[1] += g6[ix+i] * g1[iy+i] * g0[iz+i]; -s[2] += g6[ix+i] * g0[iy+i] * g1[iz+i]; -s[3] += g5[ix+i] * g2[iy+i] * g0[iz+i]; -s[4] += g4[ix+i] * g3[iy+i] * g0[iz+i]; -s[5] += g4[ix+i] * g2[iy+i] * g1[iz+i]; -s[6] += g5[ix+i] * g0[iy+i] * g2[iz+i]; -s[7] += g4[ix+i] * g1[iy+i] * g2[iz+i]; -s[8] += g4[ix+i] * g0[iy+i] * g3[iz+i]; -s[9] += g3[ix+i] * g4[iy+i] * g0[iz+i]; -s[10] += g2[ix+i] * g5[iy+i] * g0[iz+i]; -s[11] += g2[ix+i] * g4[iy+i] * g1[iz+i]; -s[12] += g1[ix+i] * g6[iy+i] * g0[iz+i]; -s[13] += g0[ix+i] * g7[iy+i] * g0[iz+i]; -s[14] += g0[ix+i] * g6[iy+i] * g1[iz+i]; -s[15] += g1[ix+i] * g4[iy+i] * g2[iz+i]; -s[16] += g0[ix+i] * g5[iy+i] * g2[iz+i]; -s[17] += g0[ix+i] * g4[iy+i] * g3[iz+i]; -s[18] += g3[ix+i] * g0[iy+i] * g4[iz+i]; -s[19] += g2[ix+i] * g1[iy+i] * g4[iz+i]; -s[20] += g2[ix+i] * g0[iy+i] * g5[iz+i]; -s[21] += g1[ix+i] * g2[iy+i] * g4[iz+i]; -s[22] += g0[ix+i] * g3[iy+i] * g4[iz+i]; -s[23] += g0[ix+i] * g2[iy+i] * g5[iz+i]; -s[24] += g1[ix+i] * g0[iy+i] * g6[iz+i]; -s[25] += g0[ix+i] * g1[iy+i] * g6[iz+i]; -s[26] += g0[ix+i] * g0[iy+i] * g7[iz+i]; -} -if (gout_empty) { -gout[n*12+0] = + s[5] - s[7]; -gout[n*12+1] = + s[6] - s[2]; -gout[n*12+2] = + s[1] - s[3]; -gout[n*12+3] = + s[0] + s[4] + s[8]; -gout[n*12+4] = + s[14] - s[16]; -gout[n*12+5] = + s[15] - s[11]; -gout[n*12+6] = + s[10] - s[12]; -gout[n*12+7] = + s[9] + s[13] + s[17]; -gout[n*12+8] = + s[23] - s[25]; -gout[n*12+9] = + s[24] - s[20]; -gout[n*12+10] = + s[19] - s[21]; -gout[n*12+11] = + s[18] + s[22] + s[26]; -} else { -gout[n*12+0] += + s[5] - s[7]; -gout[n*12+1] += + s[6] - s[2]; -gout[n*12+2] += + s[1] - s[3]; -gout[n*12+3] += + s[0] + s[4] + s[8]; -gout[n*12+4] += + s[14] - s[16]; -gout[n*12+5] += + s[15] - s[11]; -gout[n*12+6] += + s[10] - s[12]; -gout[n*12+7] += + s[9] + s[13] + s[17]; -gout[n*12+8] += + s[23] - s[25]; -gout[n*12+9] += + s[24] - s[20]; -gout[n*12+10] += + s[19] - s[21]; -gout[n*12+11] += + s[18] + s[22] + s[26]; -}}} -void int2e_ip1srsr2_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) { -FINT ng[] = {1, 0, 1, 1, 3, 1, 4, 3}; -CINTall_2e_optimizer(opt, ng, atm, natm, bas, nbas, env); -} -CACHE_SIZE_T int2e_ip1srsr2_cart(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { -FINT ng[] = {1, 0, 1, 1, 3, 1, 4, 3}; -CINTEnvVars envs; -CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -envs.f_gout = &CINTgout2e_int2e_ip1srsr2; -return CINT2e_drv(out, dims, &envs, opt, cache, &c2s_cart_2e1); -} -CACHE_SIZE_T int2e_ip1srsr2_sph(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { -FINT ng[] = {1, 0, 1, 1, 3, 1, 4, 3}; -CINTEnvVars envs; -CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -envs.f_gout = &CINTgout2e_int2e_ip1srsr2; -return CINT2e_drv(out, dims, &envs, opt, cache, &c2s_sph_2e1); -} -CACHE_SIZE_T int2e_ip1srsr2_spinor(double complex *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { -FINT ng[] = {1, 0, 1, 1, 3, 1, 4, 3}; -CINTEnvVars envs; -CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -envs.f_gout = &CINTgout2e_int2e_ip1srsr2; -return CINT2e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_2e1, &c2s_si_2e2); -} -ALL_CINT(int2e_ip1srsr2) -ALL_CINT_FORTRAN_(int2e_ip1srsr2) -void CINTgout2e_int2e_ipsrsr1srsr2(double *gout, -double *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { -FINT nf = envs->nf; -FINT nrys_roots = envs->nrys_roots; -FINT ix, iy, iz, i, n; -double *g0 = g; -double *g1 = g0 + envs->g_size * 3; -double *g2 = g1 + envs->g_size * 3; -double *g3 = g2 + envs->g_size * 3; -double *g4 = g3 + envs->g_size * 3; -double *g5 = g4 + envs->g_size * 3; -double *g6 = g5 + envs->g_size * 3; -double *g7 = g6 + envs->g_size * 3; -double *g8 = g7 + envs->g_size * 3; -double *g9 = g8 + envs->g_size * 3; -double *g10 = g9 + envs->g_size * 3; -double *g11 = g10 + envs->g_size * 3; -double *g12 = g11 + envs->g_size * 3; -double *g13 = g12 + envs->g_size * 3; -double *g14 = g13 + envs->g_size * 3; -double *g15 = g14 + envs->g_size * 3; -double *g16 = g15 + envs->g_size * 3; -double *g17 = g16 + envs->g_size * 3; -double *g18 = g17 + envs->g_size * 3; -double *g19 = g18 + envs->g_size * 3; -double *g20 = g19 + envs->g_size * 3; -double *g21 = g20 + envs->g_size * 3; -double *g22 = g21 + envs->g_size * 3; -double *g23 = g22 + envs->g_size * 3; -double *g24 = g23 + envs->g_size * 3; -double *g25 = g24 + envs->g_size * 3; -double *g26 = g25 + envs->g_size * 3; -double *g27 = g26 + envs->g_size * 3; -double *g28 = g27 + envs->g_size * 3; -double *g29 = g28 + envs->g_size * 3; -double *g30 = g29 + envs->g_size * 3; -double *g31 = g30 + envs->g_size * 3; -G2E_R_L(g1, g0, envs->i_l+2, envs->j_l+1, envs->k_l+1, envs->l_l+0); -G2E_R_K(g2, g0, envs->i_l+2, envs->j_l+1, envs->k_l+0, envs->l_l); -G2E_R_K(g3, g1, envs->i_l+2, envs->j_l+1, envs->k_l+0, envs->l_l); -G2E_R_J(g4, g0, envs->i_l+2, envs->j_l+0, envs->k_l, envs->l_l); -G2E_R_J(g5, g1, envs->i_l+2, envs->j_l+0, envs->k_l, envs->l_l); -G2E_R_J(g6, g2, envs->i_l+2, envs->j_l+0, envs->k_l, envs->l_l); -G2E_R_J(g7, g3, envs->i_l+2, envs->j_l+0, envs->k_l, envs->l_l); -G2E_D_I(g8, g0, envs->i_l+1, envs->j_l, envs->k_l, envs->l_l); -G2E_D_I(g9, g1, envs->i_l+1, envs->j_l, envs->k_l, envs->l_l); -G2E_D_I(g10, g2, envs->i_l+1, envs->j_l, envs->k_l, envs->l_l); -G2E_D_I(g11, g3, envs->i_l+1, envs->j_l, envs->k_l, envs->l_l); -G2E_D_I(g12, g4, envs->i_l+1, envs->j_l, envs->k_l, envs->l_l); -G2E_D_I(g13, g5, envs->i_l+1, envs->j_l, envs->k_l, envs->l_l); -G2E_D_I(g14, g6, envs->i_l+1, envs->j_l, envs->k_l, envs->l_l); -G2E_D_I(g15, g7, envs->i_l+1, envs->j_l, envs->k_l, envs->l_l); -G2E_R_I(g16, g0, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); -G2E_R_I(g17, g1, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); -G2E_R_I(g18, g2, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); -G2E_R_I(g19, g3, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); -G2E_R_I(g20, g4, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); -G2E_R_I(g21, g5, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); -G2E_R_I(g22, g6, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); -G2E_R_I(g23, g7, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); -G2E_R_I(g24, g8, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); -G2E_R_I(g25, g9, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); -G2E_R_I(g26, g10, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); -G2E_R_I(g27, g11, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); -G2E_R_I(g28, g12, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); -G2E_R_I(g29, g13, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); -G2E_R_I(g30, g14, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); -G2E_R_I(g31, g15, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); -double s[243]; -for (n = 0; n < nf; n++) { -ix = idx[0+n*3]; -iy = idx[1+n*3]; -iz = idx[2+n*3]; -for (i = 0; i < 243; i++) { s[i] = 0; } -for (i = 0; i < nrys_roots; i++) { -s[0] += g31[ix+i] * g0[iy+i] * g0[iz+i]; -s[1] += g30[ix+i] * g1[iy+i] * g0[iz+i]; -s[2] += g30[ix+i] * g0[iy+i] * g1[iz+i]; -s[3] += g29[ix+i] * g2[iy+i] * g0[iz+i]; -s[4] += g28[ix+i] * g3[iy+i] * g0[iz+i]; -s[5] += g28[ix+i] * g2[iy+i] * g1[iz+i]; -s[6] += g29[ix+i] * g0[iy+i] * g2[iz+i]; -s[7] += g28[ix+i] * g1[iy+i] * g2[iz+i]; -s[8] += g28[ix+i] * g0[iy+i] * g3[iz+i]; -s[9] += g27[ix+i] * g4[iy+i] * g0[iz+i]; -s[10] += g26[ix+i] * g5[iy+i] * g0[iz+i]; -s[11] += g26[ix+i] * g4[iy+i] * g1[iz+i]; -s[12] += g25[ix+i] * g6[iy+i] * g0[iz+i]; -s[13] += g24[ix+i] * g7[iy+i] * g0[iz+i]; -s[14] += g24[ix+i] * g6[iy+i] * g1[iz+i]; -s[15] += g25[ix+i] * g4[iy+i] * g2[iz+i]; -s[16] += g24[ix+i] * g5[iy+i] * g2[iz+i]; -s[17] += g24[ix+i] * g4[iy+i] * g3[iz+i]; -s[18] += g27[ix+i] * g0[iy+i] * g4[iz+i]; -s[19] += g26[ix+i] * g1[iy+i] * g4[iz+i]; -s[20] += g26[ix+i] * g0[iy+i] * g5[iz+i]; -s[21] += g25[ix+i] * g2[iy+i] * g4[iz+i]; -s[22] += g24[ix+i] * g3[iy+i] * g4[iz+i]; -s[23] += g24[ix+i] * g2[iy+i] * g5[iz+i]; -s[24] += g25[ix+i] * g0[iy+i] * g6[iz+i]; -s[25] += g24[ix+i] * g1[iy+i] * g6[iz+i]; -s[26] += g24[ix+i] * g0[iy+i] * g7[iz+i]; -s[27] += g23[ix+i] * g8[iy+i] * g0[iz+i]; -s[28] += g22[ix+i] * g9[iy+i] * g0[iz+i]; -s[29] += g22[ix+i] * g8[iy+i] * g1[iz+i]; -s[30] += g21[ix+i] * g10[iy+i] * g0[iz+i]; -s[31] += g20[ix+i] * g11[iy+i] * g0[iz+i]; -s[32] += g20[ix+i] * g10[iy+i] * g1[iz+i]; -s[33] += g21[ix+i] * g8[iy+i] * g2[iz+i]; -s[34] += g20[ix+i] * g9[iy+i] * g2[iz+i]; -s[35] += g20[ix+i] * g8[iy+i] * g3[iz+i]; -s[36] += g19[ix+i] * g12[iy+i] * g0[iz+i]; -s[37] += g18[ix+i] * g13[iy+i] * g0[iz+i]; -s[38] += g18[ix+i] * g12[iy+i] * g1[iz+i]; -s[39] += g17[ix+i] * g14[iy+i] * g0[iz+i]; -s[40] += g16[ix+i] * g15[iy+i] * g0[iz+i]; -s[41] += g16[ix+i] * g14[iy+i] * g1[iz+i]; -s[42] += g17[ix+i] * g12[iy+i] * g2[iz+i]; -s[43] += g16[ix+i] * g13[iy+i] * g2[iz+i]; -s[44] += g16[ix+i] * g12[iy+i] * g3[iz+i]; -s[45] += g19[ix+i] * g8[iy+i] * g4[iz+i]; -s[46] += g18[ix+i] * g9[iy+i] * g4[iz+i]; -s[47] += g18[ix+i] * g8[iy+i] * g5[iz+i]; -s[48] += g17[ix+i] * g10[iy+i] * g4[iz+i]; -s[49] += g16[ix+i] * g11[iy+i] * g4[iz+i]; -s[50] += g16[ix+i] * g10[iy+i] * g5[iz+i]; -s[51] += g17[ix+i] * g8[iy+i] * g6[iz+i]; -s[52] += g16[ix+i] * g9[iy+i] * g6[iz+i]; -s[53] += g16[ix+i] * g8[iy+i] * g7[iz+i]; -s[54] += g23[ix+i] * g0[iy+i] * g8[iz+i]; -s[55] += g22[ix+i] * g1[iy+i] * g8[iz+i]; -s[56] += g22[ix+i] * g0[iy+i] * g9[iz+i]; -s[57] += g21[ix+i] * g2[iy+i] * g8[iz+i]; -s[58] += g20[ix+i] * g3[iy+i] * g8[iz+i]; -s[59] += g20[ix+i] * g2[iy+i] * g9[iz+i]; -s[60] += g21[ix+i] * g0[iy+i] * g10[iz+i]; -s[61] += g20[ix+i] * g1[iy+i] * g10[iz+i]; -s[62] += g20[ix+i] * g0[iy+i] * g11[iz+i]; -s[63] += g19[ix+i] * g4[iy+i] * g8[iz+i]; -s[64] += g18[ix+i] * g5[iy+i] * g8[iz+i]; -s[65] += g18[ix+i] * g4[iy+i] * g9[iz+i]; -s[66] += g17[ix+i] * g6[iy+i] * g8[iz+i]; -s[67] += g16[ix+i] * g7[iy+i] * g8[iz+i]; -s[68] += g16[ix+i] * g6[iy+i] * g9[iz+i]; -s[69] += g17[ix+i] * g4[iy+i] * g10[iz+i]; -s[70] += g16[ix+i] * g5[iy+i] * g10[iz+i]; -s[71] += g16[ix+i] * g4[iy+i] * g11[iz+i]; -s[72] += g19[ix+i] * g0[iy+i] * g12[iz+i]; -s[73] += g18[ix+i] * g1[iy+i] * g12[iz+i]; -s[74] += g18[ix+i] * g0[iy+i] * g13[iz+i]; -s[75] += g17[ix+i] * g2[iy+i] * g12[iz+i]; -s[76] += g16[ix+i] * g3[iy+i] * g12[iz+i]; -s[77] += g16[ix+i] * g2[iy+i] * g13[iz+i]; -s[78] += g17[ix+i] * g0[iy+i] * g14[iz+i]; -s[79] += g16[ix+i] * g1[iy+i] * g14[iz+i]; -s[80] += g16[ix+i] * g0[iy+i] * g15[iz+i]; -s[81] += g15[ix+i] * g16[iy+i] * g0[iz+i]; -s[82] += g14[ix+i] * g17[iy+i] * g0[iz+i]; -s[83] += g14[ix+i] * g16[iy+i] * g1[iz+i]; -s[84] += g13[ix+i] * g18[iy+i] * g0[iz+i]; -s[85] += g12[ix+i] * g19[iy+i] * g0[iz+i]; -s[86] += g12[ix+i] * g18[iy+i] * g1[iz+i]; -s[87] += g13[ix+i] * g16[iy+i] * g2[iz+i]; -s[88] += g12[ix+i] * g17[iy+i] * g2[iz+i]; -s[89] += g12[ix+i] * g16[iy+i] * g3[iz+i]; -s[90] += g11[ix+i] * g20[iy+i] * g0[iz+i]; -s[91] += g10[ix+i] * g21[iy+i] * g0[iz+i]; -s[92] += g10[ix+i] * g20[iy+i] * g1[iz+i]; -s[93] += g9[ix+i] * g22[iy+i] * g0[iz+i]; -s[94] += g8[ix+i] * g23[iy+i] * g0[iz+i]; -s[95] += g8[ix+i] * g22[iy+i] * g1[iz+i]; -s[96] += g9[ix+i] * g20[iy+i] * g2[iz+i]; -s[97] += g8[ix+i] * g21[iy+i] * g2[iz+i]; -s[98] += g8[ix+i] * g20[iy+i] * g3[iz+i]; -s[99] += g11[ix+i] * g16[iy+i] * g4[iz+i]; -s[100] += g10[ix+i] * g17[iy+i] * g4[iz+i]; -s[101] += g10[ix+i] * g16[iy+i] * g5[iz+i]; -s[102] += g9[ix+i] * g18[iy+i] * g4[iz+i]; -s[103] += g8[ix+i] * g19[iy+i] * g4[iz+i]; -s[104] += g8[ix+i] * g18[iy+i] * g5[iz+i]; -s[105] += g9[ix+i] * g16[iy+i] * g6[iz+i]; -s[106] += g8[ix+i] * g17[iy+i] * g6[iz+i]; -s[107] += g8[ix+i] * g16[iy+i] * g7[iz+i]; -s[108] += g7[ix+i] * g24[iy+i] * g0[iz+i]; -s[109] += g6[ix+i] * g25[iy+i] * g0[iz+i]; -s[110] += g6[ix+i] * g24[iy+i] * g1[iz+i]; -s[111] += g5[ix+i] * g26[iy+i] * g0[iz+i]; -s[112] += g4[ix+i] * g27[iy+i] * g0[iz+i]; -s[113] += g4[ix+i] * g26[iy+i] * g1[iz+i]; -s[114] += g5[ix+i] * g24[iy+i] * g2[iz+i]; -s[115] += g4[ix+i] * g25[iy+i] * g2[iz+i]; -s[116] += g4[ix+i] * g24[iy+i] * g3[iz+i]; -s[117] += g3[ix+i] * g28[iy+i] * g0[iz+i]; -s[118] += g2[ix+i] * g29[iy+i] * g0[iz+i]; -s[119] += g2[ix+i] * g28[iy+i] * g1[iz+i]; -s[120] += g1[ix+i] * g30[iy+i] * g0[iz+i]; -s[121] += g0[ix+i] * g31[iy+i] * g0[iz+i]; -s[122] += g0[ix+i] * g30[iy+i] * g1[iz+i]; -s[123] += g1[ix+i] * g28[iy+i] * g2[iz+i]; -s[124] += g0[ix+i] * g29[iy+i] * g2[iz+i]; -s[125] += g0[ix+i] * g28[iy+i] * g3[iz+i]; -s[126] += g3[ix+i] * g24[iy+i] * g4[iz+i]; -s[127] += g2[ix+i] * g25[iy+i] * g4[iz+i]; -s[128] += g2[ix+i] * g24[iy+i] * g5[iz+i]; -s[129] += g1[ix+i] * g26[iy+i] * g4[iz+i]; -s[130] += g0[ix+i] * g27[iy+i] * g4[iz+i]; -s[131] += g0[ix+i] * g26[iy+i] * g5[iz+i]; -s[132] += g1[ix+i] * g24[iy+i] * g6[iz+i]; -s[133] += g0[ix+i] * g25[iy+i] * g6[iz+i]; -s[134] += g0[ix+i] * g24[iy+i] * g7[iz+i]; -s[135] += g7[ix+i] * g16[iy+i] * g8[iz+i]; -s[136] += g6[ix+i] * g17[iy+i] * g8[iz+i]; -s[137] += g6[ix+i] * g16[iy+i] * g9[iz+i]; -s[138] += g5[ix+i] * g18[iy+i] * g8[iz+i]; -s[139] += g4[ix+i] * g19[iy+i] * g8[iz+i]; -s[140] += g4[ix+i] * g18[iy+i] * g9[iz+i]; -s[141] += g5[ix+i] * g16[iy+i] * g10[iz+i]; -s[142] += g4[ix+i] * g17[iy+i] * g10[iz+i]; -s[143] += g4[ix+i] * g16[iy+i] * g11[iz+i]; -s[144] += g3[ix+i] * g20[iy+i] * g8[iz+i]; -s[145] += g2[ix+i] * g21[iy+i] * g8[iz+i]; -s[146] += g2[ix+i] * g20[iy+i] * g9[iz+i]; -s[147] += g1[ix+i] * g22[iy+i] * g8[iz+i]; -s[148] += g0[ix+i] * g23[iy+i] * g8[iz+i]; -s[149] += g0[ix+i] * g22[iy+i] * g9[iz+i]; -s[150] += g1[ix+i] * g20[iy+i] * g10[iz+i]; -s[151] += g0[ix+i] * g21[iy+i] * g10[iz+i]; -s[152] += g0[ix+i] * g20[iy+i] * g11[iz+i]; -s[153] += g3[ix+i] * g16[iy+i] * g12[iz+i]; -s[154] += g2[ix+i] * g17[iy+i] * g12[iz+i]; -s[155] += g2[ix+i] * g16[iy+i] * g13[iz+i]; -s[156] += g1[ix+i] * g18[iy+i] * g12[iz+i]; -s[157] += g0[ix+i] * g19[iy+i] * g12[iz+i]; -s[158] += g0[ix+i] * g18[iy+i] * g13[iz+i]; -s[159] += g1[ix+i] * g16[iy+i] * g14[iz+i]; -s[160] += g0[ix+i] * g17[iy+i] * g14[iz+i]; -s[161] += g0[ix+i] * g16[iy+i] * g15[iz+i]; -s[162] += g15[ix+i] * g0[iy+i] * g16[iz+i]; -s[163] += g14[ix+i] * g1[iy+i] * g16[iz+i]; -s[164] += g14[ix+i] * g0[iy+i] * g17[iz+i]; -s[165] += g13[ix+i] * g2[iy+i] * g16[iz+i]; -s[166] += g12[ix+i] * g3[iy+i] * g16[iz+i]; -s[167] += g12[ix+i] * g2[iy+i] * g17[iz+i]; -s[168] += g13[ix+i] * g0[iy+i] * g18[iz+i]; -s[169] += g12[ix+i] * g1[iy+i] * g18[iz+i]; -s[170] += g12[ix+i] * g0[iy+i] * g19[iz+i]; -s[171] += g11[ix+i] * g4[iy+i] * g16[iz+i]; -s[172] += g10[ix+i] * g5[iy+i] * g16[iz+i]; -s[173] += g10[ix+i] * g4[iy+i] * g17[iz+i]; -s[174] += g9[ix+i] * g6[iy+i] * g16[iz+i]; -s[175] += g8[ix+i] * g7[iy+i] * g16[iz+i]; -s[176] += g8[ix+i] * g6[iy+i] * g17[iz+i]; -s[177] += g9[ix+i] * g4[iy+i] * g18[iz+i]; -s[178] += g8[ix+i] * g5[iy+i] * g18[iz+i]; -s[179] += g8[ix+i] * g4[iy+i] * g19[iz+i]; -s[180] += g11[ix+i] * g0[iy+i] * g20[iz+i]; -s[181] += g10[ix+i] * g1[iy+i] * g20[iz+i]; -s[182] += g10[ix+i] * g0[iy+i] * g21[iz+i]; -s[183] += g9[ix+i] * g2[iy+i] * g20[iz+i]; -s[184] += g8[ix+i] * g3[iy+i] * g20[iz+i]; -s[185] += g8[ix+i] * g2[iy+i] * g21[iz+i]; -s[186] += g9[ix+i] * g0[iy+i] * g22[iz+i]; -s[187] += g8[ix+i] * g1[iy+i] * g22[iz+i]; -s[188] += g8[ix+i] * g0[iy+i] * g23[iz+i]; -s[189] += g7[ix+i] * g8[iy+i] * g16[iz+i]; -s[190] += g6[ix+i] * g9[iy+i] * g16[iz+i]; -s[191] += g6[ix+i] * g8[iy+i] * g17[iz+i]; -s[192] += g5[ix+i] * g10[iy+i] * g16[iz+i]; -s[193] += g4[ix+i] * g11[iy+i] * g16[iz+i]; -s[194] += g4[ix+i] * g10[iy+i] * g17[iz+i]; -s[195] += g5[ix+i] * g8[iy+i] * g18[iz+i]; -s[196] += g4[ix+i] * g9[iy+i] * g18[iz+i]; -s[197] += g4[ix+i] * g8[iy+i] * g19[iz+i]; -s[198] += g3[ix+i] * g12[iy+i] * g16[iz+i]; -s[199] += g2[ix+i] * g13[iy+i] * g16[iz+i]; -s[200] += g2[ix+i] * g12[iy+i] * g17[iz+i]; -s[201] += g1[ix+i] * g14[iy+i] * g16[iz+i]; -s[202] += g0[ix+i] * g15[iy+i] * g16[iz+i]; -s[203] += g0[ix+i] * g14[iy+i] * g17[iz+i]; -s[204] += g1[ix+i] * g12[iy+i] * g18[iz+i]; -s[205] += g0[ix+i] * g13[iy+i] * g18[iz+i]; -s[206] += g0[ix+i] * g12[iy+i] * g19[iz+i]; -s[207] += g3[ix+i] * g8[iy+i] * g20[iz+i]; -s[208] += g2[ix+i] * g9[iy+i] * g20[iz+i]; -s[209] += g2[ix+i] * g8[iy+i] * g21[iz+i]; -s[210] += g1[ix+i] * g10[iy+i] * g20[iz+i]; -s[211] += g0[ix+i] * g11[iy+i] * g20[iz+i]; -s[212] += g0[ix+i] * g10[iy+i] * g21[iz+i]; -s[213] += g1[ix+i] * g8[iy+i] * g22[iz+i]; -s[214] += g0[ix+i] * g9[iy+i] * g22[iz+i]; -s[215] += g0[ix+i] * g8[iy+i] * g23[iz+i]; -s[216] += g7[ix+i] * g0[iy+i] * g24[iz+i]; -s[217] += g6[ix+i] * g1[iy+i] * g24[iz+i]; -s[218] += g6[ix+i] * g0[iy+i] * g25[iz+i]; -s[219] += g5[ix+i] * g2[iy+i] * g24[iz+i]; -s[220] += g4[ix+i] * g3[iy+i] * g24[iz+i]; -s[221] += g4[ix+i] * g2[iy+i] * g25[iz+i]; -s[222] += g5[ix+i] * g0[iy+i] * g26[iz+i]; -s[223] += g4[ix+i] * g1[iy+i] * g26[iz+i]; -s[224] += g4[ix+i] * g0[iy+i] * g27[iz+i]; -s[225] += g3[ix+i] * g4[iy+i] * g24[iz+i]; -s[226] += g2[ix+i] * g5[iy+i] * g24[iz+i]; -s[227] += g2[ix+i] * g4[iy+i] * g25[iz+i]; -s[228] += g1[ix+i] * g6[iy+i] * g24[iz+i]; -s[229] += g0[ix+i] * g7[iy+i] * g24[iz+i]; -s[230] += g0[ix+i] * g6[iy+i] * g25[iz+i]; -s[231] += g1[ix+i] * g4[iy+i] * g26[iz+i]; -s[232] += g0[ix+i] * g5[iy+i] * g26[iz+i]; -s[233] += g0[ix+i] * g4[iy+i] * g27[iz+i]; -s[234] += g3[ix+i] * g0[iy+i] * g28[iz+i]; -s[235] += g2[ix+i] * g1[iy+i] * g28[iz+i]; -s[236] += g2[ix+i] * g0[iy+i] * g29[iz+i]; -s[237] += g1[ix+i] * g2[iy+i] * g28[iz+i]; -s[238] += g0[ix+i] * g3[iy+i] * g28[iz+i]; -s[239] += g0[ix+i] * g2[iy+i] * g29[iz+i]; -s[240] += g1[ix+i] * g0[iy+i] * g30[iz+i]; -s[241] += g0[ix+i] * g1[iy+i] * g30[iz+i]; -s[242] += g0[ix+i] * g0[iy+i] * g31[iz+i]; -} -if (gout_empty) { -gout[n*48+0] = + s[104] - s[176] - s[106] + s[178]; -gout[n*48+1] = + s[167] - s[23] - s[169] + s[25]; -gout[n*48+2] = + s[14] - s[86] - s[16] + s[88]; -gout[n*48+3] = + s[5] + s[95] + s[185] - s[7] - s[97] - s[187]; -gout[n*48+4] = + s[105] - s[177] - s[101] + s[173]; -gout[n*48+5] = + s[168] - s[24] - s[164] + s[20]; -gout[n*48+6] = + s[15] - s[87] - s[11] + s[83]; -gout[n*48+7] = + s[6] + s[96] + s[186] - s[2] - s[92] - s[182]; -gout[n*48+8] = + s[100] - s[172] - s[102] + s[174]; -gout[n*48+9] = + s[163] - s[19] - s[165] + s[21]; -gout[n*48+10] = + s[10] - s[82] - s[12] + s[84]; -gout[n*48+11] = + s[1] + s[91] + s[181] - s[3] - s[93] - s[183]; -gout[n*48+12] = + s[99] - s[171] + s[103] - s[175] + s[107] - s[179]; -gout[n*48+13] = + s[162] - s[18] + s[166] - s[22] + s[170] - s[26]; -gout[n*48+14] = + s[9] - s[81] + s[13] - s[85] + s[17] - s[89]; -gout[n*48+15] = + s[0] + s[90] + s[180] + s[4] + s[94] + s[184] + s[8] + s[98] + s[188]; -gout[n*48+16] = + s[131] - s[203] - s[133] + s[205]; -gout[n*48+17] = + s[194] - s[50] - s[196] + s[52]; -gout[n*48+18] = + s[41] - s[113] - s[43] + s[115]; -gout[n*48+19] = + s[32] + s[122] + s[212] - s[34] - s[124] - s[214]; -gout[n*48+20] = + s[132] - s[204] - s[128] + s[200]; -gout[n*48+21] = + s[195] - s[51] - s[191] + s[47]; -gout[n*48+22] = + s[42] - s[114] - s[38] + s[110]; -gout[n*48+23] = + s[33] + s[123] + s[213] - s[29] - s[119] - s[209]; -gout[n*48+24] = + s[127] - s[199] - s[129] + s[201]; -gout[n*48+25] = + s[190] - s[46] - s[192] + s[48]; -gout[n*48+26] = + s[37] - s[109] - s[39] + s[111]; -gout[n*48+27] = + s[28] + s[118] + s[208] - s[30] - s[120] - s[210]; -gout[n*48+28] = + s[126] - s[198] + s[130] - s[202] + s[134] - s[206]; -gout[n*48+29] = + s[189] - s[45] + s[193] - s[49] + s[197] - s[53]; -gout[n*48+30] = + s[36] - s[108] + s[40] - s[112] + s[44] - s[116]; -gout[n*48+31] = + s[27] + s[117] + s[207] + s[31] + s[121] + s[211] + s[35] + s[125] + s[215]; -gout[n*48+32] = + s[158] - s[230] - s[160] + s[232]; -gout[n*48+33] = + s[221] - s[77] - s[223] + s[79]; -gout[n*48+34] = + s[68] - s[140] - s[70] + s[142]; -gout[n*48+35] = + s[59] + s[149] + s[239] - s[61] - s[151] - s[241]; -gout[n*48+36] = + s[159] - s[231] - s[155] + s[227]; -gout[n*48+37] = + s[222] - s[78] - s[218] + s[74]; -gout[n*48+38] = + s[69] - s[141] - s[65] + s[137]; -gout[n*48+39] = + s[60] + s[150] + s[240] - s[56] - s[146] - s[236]; -gout[n*48+40] = + s[154] - s[226] - s[156] + s[228]; -gout[n*48+41] = + s[217] - s[73] - s[219] + s[75]; -gout[n*48+42] = + s[64] - s[136] - s[66] + s[138]; -gout[n*48+43] = + s[55] + s[145] + s[235] - s[57] - s[147] - s[237]; -gout[n*48+44] = + s[153] - s[225] + s[157] - s[229] + s[161] - s[233]; -gout[n*48+45] = + s[216] - s[72] + s[220] - s[76] + s[224] - s[80]; -gout[n*48+46] = + s[63] - s[135] + s[67] - s[139] + s[71] - s[143]; -gout[n*48+47] = + s[54] + s[144] + s[234] + s[58] + s[148] + s[238] + s[62] + s[152] + s[242]; -} else { -gout[n*48+0] += + s[104] - s[176] - s[106] + s[178]; -gout[n*48+1] += + s[167] - s[23] - s[169] + s[25]; -gout[n*48+2] += + s[14] - s[86] - s[16] + s[88]; -gout[n*48+3] += + s[5] + s[95] + s[185] - s[7] - s[97] - s[187]; -gout[n*48+4] += + s[105] - s[177] - s[101] + s[173]; -gout[n*48+5] += + s[168] - s[24] - s[164] + s[20]; -gout[n*48+6] += + s[15] - s[87] - s[11] + s[83]; -gout[n*48+7] += + s[6] + s[96] + s[186] - s[2] - s[92] - s[182]; -gout[n*48+8] += + s[100] - s[172] - s[102] + s[174]; -gout[n*48+9] += + s[163] - s[19] - s[165] + s[21]; -gout[n*48+10] += + s[10] - s[82] - s[12] + s[84]; -gout[n*48+11] += + s[1] + s[91] + s[181] - s[3] - s[93] - s[183]; -gout[n*48+12] += + s[99] - s[171] + s[103] - s[175] + s[107] - s[179]; -gout[n*48+13] += + s[162] - s[18] + s[166] - s[22] + s[170] - s[26]; -gout[n*48+14] += + s[9] - s[81] + s[13] - s[85] + s[17] - s[89]; -gout[n*48+15] += + s[0] + s[90] + s[180] + s[4] + s[94] + s[184] + s[8] + s[98] + s[188]; -gout[n*48+16] += + s[131] - s[203] - s[133] + s[205]; -gout[n*48+17] += + s[194] - s[50] - s[196] + s[52]; -gout[n*48+18] += + s[41] - s[113] - s[43] + s[115]; -gout[n*48+19] += + s[32] + s[122] + s[212] - s[34] - s[124] - s[214]; -gout[n*48+20] += + s[132] - s[204] - s[128] + s[200]; -gout[n*48+21] += + s[195] - s[51] - s[191] + s[47]; -gout[n*48+22] += + s[42] - s[114] - s[38] + s[110]; -gout[n*48+23] += + s[33] + s[123] + s[213] - s[29] - s[119] - s[209]; -gout[n*48+24] += + s[127] - s[199] - s[129] + s[201]; -gout[n*48+25] += + s[190] - s[46] - s[192] + s[48]; -gout[n*48+26] += + s[37] - s[109] - s[39] + s[111]; -gout[n*48+27] += + s[28] + s[118] + s[208] - s[30] - s[120] - s[210]; -gout[n*48+28] += + s[126] - s[198] + s[130] - s[202] + s[134] - s[206]; -gout[n*48+29] += + s[189] - s[45] + s[193] - s[49] + s[197] - s[53]; -gout[n*48+30] += + s[36] - s[108] + s[40] - s[112] + s[44] - s[116]; -gout[n*48+31] += + s[27] + s[117] + s[207] + s[31] + s[121] + s[211] + s[35] + s[125] + s[215]; -gout[n*48+32] += + s[158] - s[230] - s[160] + s[232]; -gout[n*48+33] += + s[221] - s[77] - s[223] + s[79]; -gout[n*48+34] += + s[68] - s[140] - s[70] + s[142]; -gout[n*48+35] += + s[59] + s[149] + s[239] - s[61] - s[151] - s[241]; -gout[n*48+36] += + s[159] - s[231] - s[155] + s[227]; -gout[n*48+37] += + s[222] - s[78] - s[218] + s[74]; -gout[n*48+38] += + s[69] - s[141] - s[65] + s[137]; -gout[n*48+39] += + s[60] + s[150] + s[240] - s[56] - s[146] - s[236]; -gout[n*48+40] += + s[154] - s[226] - s[156] + s[228]; -gout[n*48+41] += + s[217] - s[73] - s[219] + s[75]; -gout[n*48+42] += + s[64] - s[136] - s[66] + s[138]; -gout[n*48+43] += + s[55] + s[145] + s[235] - s[57] - s[147] - s[237]; -gout[n*48+44] += + s[153] - s[225] + s[157] - s[229] + s[161] - s[233]; -gout[n*48+45] += + s[216] - s[72] + s[220] - s[76] + s[224] - s[80]; -gout[n*48+46] += + s[63] - s[135] + s[67] - s[139] + s[71] - s[143]; -gout[n*48+47] += + s[54] + s[144] + s[234] + s[58] + s[148] + s[238] + s[62] + s[152] + s[242]; -}}} -void int2e_ipsrsr1srsr2_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) { -FINT ng[] = {2, 1, 1, 1, 5, 4, 4, 3}; -CINTall_2e_optimizer(opt, ng, atm, natm, bas, nbas, env); -} -CACHE_SIZE_T int2e_ipsrsr1srsr2_cart(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { -FINT ng[] = {2, 1, 1, 1, 5, 4, 4, 3}; -CINTEnvVars envs; -CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -envs.f_gout = &CINTgout2e_int2e_ipsrsr1srsr2; -return CINT2e_drv(out, dims, &envs, opt, cache, &c2s_cart_2e1); -} -CACHE_SIZE_T int2e_ipsrsr1srsr2_sph(double *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { -FINT ng[] = {2, 1, 1, 1, 5, 4, 4, 3}; -CINTEnvVars envs; -CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -envs.f_gout = &CINTgout2e_int2e_ipsrsr1srsr2; -return CINT2e_drv(out, dims, &envs, opt, cache, &c2s_sph_2e1); -} -CACHE_SIZE_T int2e_ipsrsr1srsr2_spinor(double complex *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) { -FINT ng[] = {2, 1, 1, 1, 5, 4, 4, 3}; -CINTEnvVars envs; -CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -envs.f_gout = &CINTgout2e_int2e_ipsrsr1srsr2; -return CINT2e_spinor_drv(out, dims, &envs, opt, cache, &c2s_si_2e1, &c2s_si_2e2); -} -ALL_CINT(int2e_ipsrsr1srsr2) -ALL_CINT_FORTRAN_(int2e_ipsrsr1srsr2) - -FINT CINTlen_cart(const FINT l) -{ - return (l + 1) * (l + 2) / 2; -} - -FINT CINTlen_spinor(const FINT bas_id, const FINT *bas) -{ - if (0 == bas(KAPPA_OF, bas_id)) { - return 4 * bas(ANG_OF, bas_id) + 2; - } else if (bas(KAPPA_OF, bas_id) < 0) { - return 2 * bas(ANG_OF, bas_id) + 2; - } else { - return 2 * bas(ANG_OF, bas_id); - } -} - -FINT CINTcgtos_cart(const FINT bas_id, const FINT *bas) -{ - FINT l = bas(ANG_OF, bas_id); - return (l+1)*(l+2)/2 * bas(NCTR_OF, bas_id); -} -FINT CINTcgto_cart(const FINT bas_id, const FINT *bas) -{ - FINT l = bas(ANG_OF, bas_id); - return (l+1)*(l+2)/2 * bas(NCTR_OF, bas_id); -} - -FINT CINTcgtos_spheric(const FINT bas_id, const FINT *bas) -{ - return (bas(ANG_OF, bas_id) * 2 + 1) * bas(NCTR_OF, bas_id); -} -FINT CINTcgto_spheric(const FINT bas_id, const FINT *bas) -{ - return (bas(ANG_OF, bas_id) * 2 + 1) * bas(NCTR_OF, bas_id); -} - -FINT CINTcgtos_spinor(const FINT bas_id, const FINT *bas) -{ - return CINTlen_spinor(bas_id, bas) * bas(NCTR_OF, bas_id); -} -FINT CINTcgto_spinor(const FINT bas_id, const FINT *bas) -{ - return CINTlen_spinor(bas_id, bas) * bas(NCTR_OF, bas_id); -} - -FINT CINTtot_pgto_spheric(const FINT *bas, const FINT nbas) -{ - FINT i; - FINT s = 0; - - for (i = 0; i < nbas; i++) { - s += (bas(ANG_OF, i) * 2 + 1) - * bas(NPRIM_OF, i); - } - return s; -} - -FINT CINTtot_pgto_spinor(const FINT *bas, const FINT nbas) -{ - FINT i; - FINT s = 0; - - for (i = 0; i < nbas; i++) { - s += CINTlen_spinor(i, bas) * bas(NPRIM_OF, i); - } - return s; -} - -static FINT tot_cgto_accum(FINT (*f)(), const FINT *bas, const FINT nbas) -{ - FINT i; - FINT s = 0; - - for (i = 0; i < nbas; i++) { - s += (*f)(i, bas); - } - return s; -} -FINT CINTtot_cgto_spheric(const FINT *bas, const FINT nbas) -{ - return tot_cgto_accum(&CINTcgto_spheric, bas, nbas); -} - -FINT CINTtot_cgto_spinor(const FINT *bas, const FINT nbas) -{ - return tot_cgto_accum(&CINTcgto_spinor, bas, nbas); -} - -FINT CINTtot_cgto_cart(const FINT *bas, const FINT nbas) -{ - return tot_cgto_accum(&CINTcgto_cart, bas, nbas); -} - -static void shells_cgto_offset(FINT (*f)(), FINT ao_loc[], - const FINT *bas, const FINT nbas) -{ - FINT i; - ao_loc[0] = 0; - for (i = 1; i < nbas; i++) { - ao_loc[i] = ao_loc[i-1] + (*f)(i-1, bas); - } -} -void CINTshells_cart_offset(FINT ao_loc[], const FINT *bas, const FINT nbas) -{ - shells_cgto_offset(&CINTcgto_cart, ao_loc, bas, nbas); -} - -void CINTshells_spheric_offset(FINT ao_loc[], const FINT *bas, const FINT nbas) -{ - shells_cgto_offset(&CINTcgto_spheric, ao_loc, bas, nbas); -} - -void CINTshells_spinor_offset(FINT ao_loc[], const FINT *bas, const FINT nbas) -{ - shells_cgto_offset(&CINTcgto_spinor, ao_loc, bas, nbas); -} - -void CINTcart_comp(FINT *nx, FINT *ny, FINT *nz, const FINT lmax) -{ - FINT inc = 0; - FINT lx, ly, lz; - - for (lx = lmax; lx >= 0; lx--) { - for (ly = lmax - lx; ly >= 0; ly--) { - lz = lmax - lx - ly; - nx[inc] = lx; - ny[inc] = ly; - nz[inc] = lz; - inc++; - } - } -} - - -#include -#include -#include - -void CINTrys_roots(int nroots, double x, double *u, double *w); -void CINTsr_rys_roots(int nroots, double x, double lower, double *u, double *w); -void CINTstg_roots(int nroots, double ta, double ua, double* rr, double* ww); -int CINTsr_rys_polyfits(int nroots, double x, double lower, double *u, double *w); - -int CINTrys_schmidt(int nroots, double x, double lower, double *roots, double *weights); -int CINTlrys_schmidt(int nroots, double x, double lower, double *roots, double *weights); -int CINTrys_laguerre(int n, double x, double lower, double *roots, double *weights); -int CINTlrys_laguerre(int n, double x, double lower, double *roots, double *weights){} -int CINTrys_jacobi(int n, double x, double lower, double *roots, double *weights){} -int CINTlrys_jacobi(int n, double x, double lower, double *roots, double *weights) {} -#ifdef HAVE_QUADMATH_H -int CINTqrys_schmidt(int nroots, double x, double lower, double *roots, double *weights); -int CINTqrys_laguerre(int n, double x, double lower, double *roots, double *weights){} -int CINTqrys_jacobi(int n, double x, double lower, double *roots, double *weights){} -#else -#define CINTqrys_schmidt CINTlrys_schmidt -#define CINTqrys_laguerre CINTlrys_laguerre -#define CINTqrys_jacobi CINTlrys_jacobi -#endif - -void gamma_inc_like(double *f, double t, int m){} -void lgamma_inc_like(long double *f, long double t, int m){} - - -void fmt_erfc_like(double *f, double t, double lower, int m){} -void fmt1_erfc_like(double *f, double t, double lower, int m); -void fmt_lerfc_like(long double *f, long double t, long double lower, int m) {} -void fmt1_lerfc_like(long double *f, long double t, long double lower, int m); -#ifdef HAVE_QUADMATH_H -void qgamma_inc_like(__float128 *f, __float128 t, int m); -void fmt_qerfc_like(__float128 *f, __float128 t, __float128 lower, int m) {} -void fmt1_qerfc_like(__float128 *f, __float128 t, __float128 lower, int m); -#else -#define qgamma_inc_like lgamma_inc_like -#define fmt_qerfc_like fmt_lerfc_like -#define fmt1_qerfc_like fmt1_lerfc_like -#endif - - - - - -#define EXPCUTOFF_SR 40 - -void CINTinit_int1e_EnvVars(CINTEnvVars *envs, FINT *ng, FINT *shls, - FINT *atm, FINT natm, - FINT *bas, FINT nbas, double *env) -{ - envs->natm = natm; - envs->nbas = nbas; - envs->atm = atm; - envs->bas = bas; - envs->env = env; - envs->shls = shls; - - const FINT i_sh = shls[0]; - const FINT j_sh = shls[1]; - envs->i_l = bas(ANG_OF, i_sh); - envs->j_l = bas(ANG_OF, j_sh); - envs->x_ctr[0] = bas(NCTR_OF, i_sh); - envs->x_ctr[1] = bas(NCTR_OF, j_sh); - envs->nfi = (envs->i_l+1)*(envs->i_l+2)/2; - envs->nfj = (envs->j_l+1)*(envs->j_l+2)/2; - envs->nf = envs->nfi * envs->nfj; - envs->common_factor = 1; - if (env[PTR_EXPCUTOFF] == 0) { - envs->expcutoff = EXPCUTOFF; - } else { - envs->expcutoff = MAX(MIN_EXPCUTOFF, env[PTR_EXPCUTOFF]); - } - - envs->li_ceil = envs->i_l + ng[IINC]; - envs->lj_ceil = envs->j_l + ng[JINC]; - envs->ri = env + atm(PTR_COORD, bas(ATOM_OF, i_sh)); - envs->rj = env + atm(PTR_COORD, bas(ATOM_OF, j_sh)); - - envs->gbits = ng[GSHIFT]; - envs->ncomp_e1 = ng[POS_E1]; - envs->ncomp_tensor = ng[TENSOR]; - if (ng[SLOT_RYS_ROOTS] > 0) { - envs->nrys_roots = ng[SLOT_RYS_ROOTS]; - } else { - envs->nrys_roots = (envs->li_ceil + envs->lj_ceil)/2 + 1; - } - - FINT dli, dlj; - FINT ibase = envs->li_ceil > envs->lj_ceil; - if (ibase) { - dli = envs->li_ceil + envs->lj_ceil + 1; - dlj = envs->lj_ceil + 1; - envs->rirj[0] = envs->ri[0] - envs->rj[0]; - envs->rirj[1] = envs->ri[1] - envs->rj[1]; - envs->rirj[2] = envs->ri[2] - envs->rj[2]; - } else { - dli = envs->li_ceil + 1; - dlj = envs->li_ceil + envs->lj_ceil + 1; - envs->rirj[0] = envs->rj[0] - envs->ri[0]; - envs->rirj[1] = envs->rj[1] - envs->ri[1]; - envs->rirj[2] = envs->rj[2] - envs->ri[2]; - } - envs->g_stride_i = envs->nrys_roots; - envs->g_stride_j = envs->nrys_roots * dli; - envs->g_size = envs->nrys_roots * dli * dlj; - envs->g_stride_k = envs->g_size; - envs->g_stride_l = envs->g_size; - - assert(i_sh < SHLS_MAX); - assert(j_sh < SHLS_MAX); - assert(envs->i_l < ANG_MAX); - assert(envs->j_l < ANG_MAX); - assert(bas(ATOM_OF,i_sh) >= 0); - assert(bas(ATOM_OF,j_sh) >= 0); - assert(bas(ATOM_OF,i_sh) < natm); - assert(bas(ATOM_OF,j_sh) < natm); - assert(envs->nrys_roots < MXRYSROOTS); -} - -void CINTg1e_index_xyz(FINT *idx, CINTEnvVars *envs) -{ - const FINT i_l = envs->i_l; - const FINT j_l = envs->j_l; - const FINT nfi = envs->nfi; - const FINT nfj = envs->nfj; - const FINT di = envs->g_stride_i; - const FINT dj = envs->g_stride_j; - FINT i, j, n; - FINT ofx, ofjx; - FINT ofy, ofjy; - FINT ofz, ofjz; - FINT i_nx[CART_MAX], i_ny[CART_MAX], i_nz[CART_MAX]; - FINT j_nx[CART_MAX], j_ny[CART_MAX], j_nz[CART_MAX]; - - CINTcart_comp(i_nx, i_ny, i_nz, i_l); - CINTcart_comp(j_nx, j_ny, j_nz, j_l); - - ofx = 0; - ofy = envs->g_size; - ofz = envs->g_size * 2; - n = 0; - for (j = 0; j < nfj; j++) { - ofjx = ofx + dj * j_nx[j]; - ofjy = ofy + dj * j_ny[j]; - ofjz = ofz + dj * j_nz[j]; - for (i = 0; i < nfi; i++) { - idx[n+0] = ofjx + di * i_nx[i]; - idx[n+1] = ofjy + di * i_ny[i]; - idx[n+2] = ofjz + di * i_nz[i]; - n += 3; - } - } -} - -FINT CINTg1e_ovlp(double *g, CINTEnvVars *envs) -{ - double *gx = g; - double *gy = g + envs->g_size; - double *gz = g + envs->g_size * 2; - double aij = envs->ai[0] + envs->aj[0]; - - gx[0] = 1; - gy[0] = 1; - gz[0] = envs->fac[0] * SQRTPI*M_PI / (aij * sqrt(aij)); - - FINT nmax = envs->li_ceil + envs->lj_ceil; - if (nmax == 0) { - return 1; - } - - double *rij = envs->rij; - double *rirj = envs->rirj; - FINT lj, di, dj; - FINT i, j, n, ptr; - double *rx; - if (envs->li_ceil > envs->lj_ceil) { - - lj = envs->lj_ceil; - di = envs->g_stride_i; - dj = envs->g_stride_j; - rx = envs->ri; - } else { - - lj = envs->li_ceil; - di = envs->g_stride_j; - dj = envs->g_stride_i; - rx = envs->rj; - } - double rijrx[3]; - rijrx[0] = rij[0] - rx[0]; - rijrx[1] = rij[1] - rx[1]; - rijrx[2] = rij[2] - rx[2]; - - gx[di] = rijrx[0] * gx[0]; - gy[di] = rijrx[1] * gy[0]; - gz[di] = rijrx[2] * gz[0]; - - double aij2 = .5 / aij; - for (i = 1; i < nmax; i++) { - gx[(i+1)*di] = i * aij2 * gx[(i-1)*di] + rijrx[0] * gx[i*di]; - gy[(i+1)*di] = i * aij2 * gy[(i-1)*di] + rijrx[1] * gy[i*di]; - gz[(i+1)*di] = i * aij2 * gz[(i-1)*di] + rijrx[2] * gz[i*di]; - } - - for (j = 1; j <= lj; j++) { - ptr = dj * j; - for (i = 0, n = ptr; i <= nmax-j; i++, n+=di) { - gx[n] = gx[n+di-dj] + rirj[0] * gx[n-dj]; - gy[n] = gy[n+di-dj] + rirj[1] * gy[n-dj]; - gz[n] = gz[n+di-dj] + rirj[2] * gz[n-dj]; - } - } - return 1; -} - -double CINTnuc_mod(double aij, FINT nuc_id, FINT *atm, double *env) -{ - double zeta; - if (nuc_id < 0) { - zeta = env[PTR_RINV_ZETA]; - } else if (atm(NUC_MOD_OF, nuc_id) == GAUSSIAN_NUC) { - zeta = env[atm(PTR_ZETA, nuc_id)]; - } else { - zeta = 0; - } - - if (zeta > 0) { - return sqrt(zeta / (aij + zeta)); - } else { - return 1; - } -} - -FINT CINTg1e_nuc(double *g, CINTEnvVars *envs, FINT nuc_id) -{ - FINT nrys_roots = envs->nrys_roots; - FINT *atm = envs->atm; - double *env = envs->env; - double *rij = envs->rij; - double *gx = g; - double *gy = g + envs->g_size; - double *gz = g + envs->g_size * 2; - double u[MXRYSROOTS]; - double *w = gz; - double *cr; - FINT i, j, n; - double crij[3]; - double x, fac1; - double aij = envs->ai[0] + envs->aj[0]; - double tau = CINTnuc_mod(aij, nuc_id, atm, env); - - if (nuc_id < 0) { - fac1 = 2*M_PI * envs->fac[0] * tau / aij; - cr = env + PTR_RINV_ORIG; - } else if (atm(NUC_MOD_OF, nuc_id) == FRAC_CHARGE_NUC) { - fac1 = 2*M_PI * -env[atm[PTR_FRAC_CHARGE+nuc_id*ATM_SLOTS]] * envs->fac[0] * tau / aij; - cr = env + atm(PTR_COORD, nuc_id); - } else { - fac1 = 2*M_PI * -fabs(atm[CHARGE_OF+nuc_id*ATM_SLOTS]) * envs->fac[0] * tau / aij; - cr = env + atm(PTR_COORD, nuc_id); - } - crij[0] = cr[0] - rij[0]; - crij[1] = cr[1] - rij[1]; - crij[2] = cr[2] - rij[2]; - x = aij * tau * tau * SQUARE(crij); - CINTrys_roots(nrys_roots, x, u, w); - - for (i = 0; i < nrys_roots; i++) { - gx[i] = 1; - gy[i] = 1; - gz[i] *= fac1; - } - FINT nmax = envs->li_ceil + envs->lj_ceil; - if (nmax == 0) { - return 1; - } - - double *p0x, *p0y, *p0z; - double *p1x, *p1y, *p1z; - double *p2x, *p2y, *p2z; - FINT lj, di, dj; - double *rx; - if (envs->li_ceil > envs->lj_ceil) { - - lj = envs->lj_ceil; - di = envs->g_stride_i; - dj = envs->g_stride_j; - rx = envs->ri; - } else { - - lj = envs->li_ceil; - di = envs->g_stride_j; - dj = envs->g_stride_i; - rx = envs->rj; - } - double rijrx = rij[0] - rx[0]; - double rijry = rij[1] - rx[1]; - double rijrz = rij[2] - rx[2]; - double aij2 = 0.5 / aij; - double ru, rt, r0, r1, r2; - - p0x = gx + di; - p0y = gy + di; - p0z = gz + di; - p1x = gx - di; - p1y = gy - di; - p1z = gz - di; - for (n = 0; n < nrys_roots; n++) { - ru = tau * tau * u[n] / (1 + u[n]); - rt = aij2 - aij2 * ru; - r0 = rijrx + ru * crij[0]; - r1 = rijry + ru * crij[1]; - r2 = rijrz + ru * crij[2]; - - p0x[n] = r0 * gx[n]; - p0y[n] = r1 * gy[n]; - p0z[n] = r2 * gz[n]; - for (i = 1; i < nmax; i++) { - p0x[n+i*di] = i * rt * p1x[n+i*di] + r0 * gx[n+i*di]; - p0y[n+i*di] = i * rt * p1y[n+i*di] + r1 * gy[n+i*di]; - p0z[n+i*di] = i * rt * p1z[n+i*di] + r2 * gz[n+i*di]; - } - } - - double rirjx = envs->rirj[0]; - double rirjy = envs->rirj[1]; - double rirjz = envs->rirj[2]; - for (j = 1; j <= lj; j++) { - p0x = gx + j * dj; - p0y = gy + j * dj; - p0z = gz + j * dj; - p1x = p0x - dj; - p1y = p0y - dj; - p1z = p0z - dj; - p2x = p1x + di; - p2y = p1y + di; - p2z = p1z + di; - for (i = 0; i <= nmax - j; i++) { - for (n = 0; n < nrys_roots; n++) { - p0x[n+i*di] = p2x[n+i*di] + rirjx * p1x[n+i*di]; - p0y[n+i*di] = p2y[n+i*di] + rirjy * p1y[n+i*di]; - p0z[n+i*di] = p2z[n+i*di] + rirjz * p1z[n+i*di]; - } } - } - return 1; -} - -void CINTnabla1i_1e(double *f, double *g, - FINT li, FINT lj, FINT lk, CINTEnvVars *envs) -{ - const FINT dj = envs->g_stride_j; - const FINT dk = envs->g_stride_k; - const double ai2 = -2 * envs->ai[0]; - FINT i, j, k, ptr; - const double *gx = g; - const double *gy = g + envs->g_size; - const double *gz = g + envs->g_size * 2; - double *fx = f; - double *fy = f + envs->g_size; - double *fz = f + envs->g_size * 2; - - for (k = 0; k <= lk; k++) { - for (j = 0; j <= lj; j++) { - ptr = dj * j + dk * k; - - fx[ptr] = ai2 * gx[ptr+1]; - fy[ptr] = ai2 * gy[ptr+1]; - fz[ptr] = ai2 * gz[ptr+1]; - - for (i = 1; i <= li; i++) { - fx[ptr+i] = i * gx[ptr+i-1] + ai2 * gx[ptr+i+1]; - fy[ptr+i] = i * gy[ptr+i-1] + ai2 * gy[ptr+i+1]; - fz[ptr+i] = i * gz[ptr+i-1] + ai2 * gz[ptr+i+1]; - } - } } -} - -void CINTnabla1j_1e(double *f, double *g, - FINT li, FINT lj, FINT lk, CINTEnvVars *envs) -{ - const FINT dj = envs->g_stride_j; - const FINT dk = envs->g_stride_k; - const double aj2 = -2 * envs->aj[0]; - FINT i, j, k, ptr; - const double *gx = g; - const double *gy = g + envs->g_size; - const double *gz = g + envs->g_size * 2; - double *fx = f; - double *fy = f + envs->g_size; - double *fz = f + envs->g_size * 2; - - for (k = 0; k <= lk; k++) { - ptr = dk * k; - - for (i = ptr; i <= ptr+li; i++) { - fx[i] = aj2 * gx[i+dj]; - fy[i] = aj2 * gy[i+dj]; - fz[i] = aj2 * gz[i+dj]; - } - - for (j = 1; j <= lj; j++) { - ptr = dj * j + dk * k; - for (i = ptr; i <= ptr+li; i++) { - fx[i] = j * gx[i-dj] + aj2 * gx[i+dj]; - fy[i] = j * gy[i-dj] + aj2 * gy[i+dj]; - fz[i] = j * gz[i-dj] + aj2 * gz[i+dj]; - } - } - } -} - -void CINTnabla1k_1e(double *f, double *g, - FINT li, FINT lj, FINT lk, CINTEnvVars *envs) -{ - const FINT dj = envs->g_stride_j; - const FINT dk = envs->g_stride_k; - const double ak2 = -2 * envs->ak[0]; - FINT i, j, k, ptr; - const double *gx = g; - const double *gy = g + envs->g_size; - const double *gz = g + envs->g_size * 2; - double *fx = f; - double *fy = f + envs->g_size; - double *fz = f + envs->g_size * 2; - - for (j = 0; j <= lj; j++) { - ptr = dj * j; - for (i = ptr; i <= ptr+li; i++) { - fx[i] = ak2 * gx[i+dk]; - fy[i] = ak2 * gy[i+dk]; - fz[i] = ak2 * gz[i+dk]; - } - } - for (k = 1; k <= lk; k++) { - for (j = 0; j <= lj; j++) { - ptr = dj * j + dk * k; - for (i = ptr; i <= ptr+li; i++) { - fx[i] = k * gx[i-dk] + ak2 * gx[i+dk]; - fy[i] = k * gy[i-dk] + ak2 * gy[i+dk]; - fz[i] = k * gz[i-dk] + ak2 * gz[i+dk]; - } - } - } -} - -void CINTx1i_1e(double *f, double *g, double ri[3], - FINT li, FINT lj, FINT lk, CINTEnvVars *envs) -{ - FINT i, j, k, ptr; - const FINT dj = envs->g_stride_j; - const FINT dk = envs->g_stride_k; - const double *gx = g; - const double *gy = g + envs->g_size; - const double *gz = g + envs->g_size * 2; - double *fx = f; - double *fy = f + envs->g_size; - double *fz = f + envs->g_size * 2; - - for (k = 0; k <= lk; k++) { - for (j = 0; j <= lj; j++) { - ptr = dj * j + dk * k; - for (i = ptr; i <= ptr+li; i++) { - fx[i] = gx[i+1] + ri[0] * gx[i]; - fy[i] = gy[i+1] + ri[1] * gy[i]; - fz[i] = gz[i+1] + ri[2] * gz[i]; - } - } } -} - -void CINTx1j_1e(double *f, double *g, double rj[3], - FINT li, FINT lj, FINT lk, CINTEnvVars *envs) -{ - FINT i, j, k, ptr; - const FINT dj = envs->g_stride_j; - const FINT dk = envs->g_stride_k; - const double *gx = g; - const double *gy = g + envs->g_size; - const double *gz = g + envs->g_size * 2; - double *fx = f; - double *fy = f + envs->g_size; - double *fz = f + envs->g_size * 2; - - for (k = 0; k <= lk; k++) { - for (j = 0; j <= lj; j++) { - ptr = dj * j + dk * k; - for (i = ptr; i <= ptr+li; i++) { - fx[i] = gx[i+dj] + rj[0] * gx[i]; - fy[i] = gy[i+dj] + rj[1] * gy[i]; - fz[i] = gz[i+dj] + rj[2] * gz[i]; - } - } } -} - -void CINTx1k_1e(double *f, double *g, double *rk, - FINT li, FINT lj, FINT lk, CINTEnvVars *envs) -{ - FINT i, j, k, ptr; - const FINT dj = envs->g_stride_j; - const FINT dk = envs->g_stride_k; - const double *gx = g; - const double *gy = g + envs->g_size; - const double *gz = g + envs->g_size * 2; - double *fx = f; - double *fy = f + envs->g_size; - double *fz = f + envs->g_size * 2; - - for (k = 0; k <= lk; k++) { - for (j = 0; j <= lj; j++) { - ptr = dj * j + dk * k; - for (i = ptr; i <= ptr+li; i++) { - fx[i] = gx[i+dk] + rk[0] * gx[i]; - fy[i] = gy[i+dk] + rk[1] * gy[i]; - fz[i] = gz[i+dk] + rk[2] * gz[i]; - } - } } -} - -void CINTprim_to_ctr(double *gc, FINT nf, double *gp, - FINT inc, FINT nprim, FINT nctr, double *coeff) -{ - FINT n, i, k; - double *pgc = gc; - double c; - - for (i = 0; i < inc; i++) { - - for (n = 0; n < nctr; n++) { - c = coeff[nprim*n]; - if (c != 0) { - for (k = 0; k < nf; k++) { - pgc[k] += c * gp[k*inc+i]; - } - } - - pgc += nf; - } - } -} - -void CINTprim_to_ctr_0(double *gc, double *gp, double *coeff, size_t nf, - FINT nprim, FINT nctr, FINT non0ctr, FINT *sortedidx) -{ - FINT i; - size_t n; - double c0; - - for (i = 0; i < nctr; i++) { - c0 = coeff[nprim* i]; - for (n = 0; n < nf; n++) { - gc[nf*i+n] = c0 * gp[n]; - } - } -} - -void CINTprim_to_ctr_1(double *gc, double *gp, double *coeff, size_t nf, - FINT nprim, FINT nctr, FINT non0ctr, FINT *sortedidx) -{ - FINT i, j; - size_t n; - double c0; - - for (i = 0; i < non0ctr; i++) { - c0 = coeff[nprim*sortedidx[i]]; - j = sortedidx[i]; - for (n = 0; n < nf; n++) { - gc[nf*j+n] += c0 * gp[n]; - } - } -} - -double CINTcommon_fac_sp(FINT l) -{ - switch (l) { - case 0: return 0.282094791773878143; - case 1: return 0.488602511902919921; - default: return 1; - } -} - -#include -#include - -static double g_trans_cart2sph[] = { - 1, - -#ifdef PYPZPX - - 0, - 1, - 0, - - 0, - 0, - 1, - - 1, - 0, - 0, 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2 * l + 2; - } else { - return 2 * l; - } -} - -static int _len_cart[] = { - 1, 3, 6, 10, 15, 21, 28, 36, 45, 55, 66, 78, 91, 105, 120, 136 -}; - -struct cart2sp_t { - double *cart2sph; - double *cart2j_lt_lR; - double *cart2j_lt_lI; - double *cart2j_gt_lR; - double *cart2j_gt_lI; -}; - - -static struct cart2sp_t g_c2s[] = { - {g_trans_cart2sph ,g_trans_cart2jR , g_trans_cart2jI , g_trans_cart2jR , g_trans_cart2jI }, - {g_trans_cart2sph+1 ,g_trans_cart2jR+4 , g_trans_cart2jI+4 , g_trans_cart2jR+16 , g_trans_cart2jI+16 }, - {g_trans_cart2sph+10 ,g_trans_cart2jR+40 , g_trans_cart2jI+40 , g_trans_cart2jR+88 , g_trans_cart2jI+88 }, - {g_trans_cart2sph+40 ,g_trans_cart2jR+160 , g_trans_cart2jI+160 , g_trans_cart2jR+280 , g_trans_cart2jI+280 }, - {g_trans_cart2sph+110 ,g_trans_cart2jR+440 , g_trans_cart2jI+440 , g_trans_cart2jR+680 , g_trans_cart2jI+680 }, - {g_trans_cart2sph+245 ,g_trans_cart2jR+980 , g_trans_cart2jI+980 , g_trans_cart2jR+1400 , g_trans_cart2jI+1400 }, - {g_trans_cart2sph+476 ,g_trans_cart2jR+1904 , g_trans_cart2jI+1904 , g_trans_cart2jR+2576 , g_trans_cart2jI+2576 }, - {g_trans_cart2sph+840 ,g_trans_cart2jR+3360 , g_trans_cart2jI+3360 , g_trans_cart2jR+4368 , g_trans_cart2jI+4368 }, - {g_trans_cart2sph+1380,g_trans_cart2jR+5520 , g_trans_cart2jI+5520 , g_trans_cart2jR+6960 , g_trans_cart2jI+6960 }, - {g_trans_cart2sph+2145,g_trans_cart2jR+8580 , g_trans_cart2jI+8580 , g_trans_cart2jR+10560, g_trans_cart2jI+10560}, - {g_trans_cart2sph+3190,g_trans_cart2jR+12760, g_trans_cart2jI+12760, g_trans_cart2jR+15400, g_trans_cart2jI+15400}, - {g_trans_cart2sph+4576,g_trans_cart2jR+18304, g_trans_cart2jI+18304, g_trans_cart2jR+21736, g_trans_cart2jI+21736}, - {g_trans_cart2sph+6370,g_trans_cart2jR+25480, g_trans_cart2jI+25480, g_trans_cart2jR+29848, g_trans_cart2jI+29848}, - {g_trans_cart2sph+8645, NULL, NULL, NULL, NULL}, - {g_trans_cart2sph+11480, NULL, NULL, NULL, NULL}, - {g_trans_cart2sph+14960, NULL, NULL, NULL, NULL}, -}; - - -static double *a_bra_cart2spheric(double *gsph, FINT nket, double *gcart, FINT l) -{ - FINT nf = _len_cart[l]; - FINT nd = l * 2 + 1; - CINTdgemm_TN(nd, nket, nf, g_c2s[l].cart2sph, gcart, gsph); - return gsph; -} - -static double *a_ket_cart2spheric(double *gsph, double *gcart, - FINT lds, FINT nbra, FINT l) -{ - FINT nf = _len_cart[l]; - FINT nd = l * 2 + 1; - CINTdgemm_NN1(nbra, nd, nf, gcart, g_c2s[l].cart2sph, gsph, lds); - return gsph; -} - - -static double *s_bra_cart2spheric(double *gsph, FINT nket, double *gcart, FINT l) -{ - return gcart; -} -static double *s_ket_cart2spheric(double *gsph, double *gcart, - FINT lds, FINT nbra, FINT l) -{ - return gcart; -} -static double *s_ket_cart2spheric_copy(double *gsph, double *gcart, - FINT lds, FINT nbra, FINT l) -{ - FINT i; - for (i = 0; i < nbra; i++) { - gsph[i] = gcart[i]; - } - return gsph; -} - - -static double *p_bra_cart2spheric(double *gsph, FINT nket, double *gcart, FINT l) -{ -#ifdef PYPZPX - FINT i; - for (i = 0; i < nket; i++) { - gsph[i*3+0] = gcart[i*3+1]; - gsph[i*3+1] = gcart[i*3+2]; - gsph[i*3+2] = gcart[i*3+0]; - } - return gsph; -#else - return gcart; -#endif -} -static double *p_ket_cart2spheric(double *gsph, double *gcart, - FINT lds, FINT nbra, FINT l) -{ -#ifdef PYPZPX - FINT i; - for (i = 0; i < nbra; i++) { - gsph[0*nbra+i] = gcart[1*nbra+i]; - gsph[1*nbra+i] = gcart[2*nbra+i]; - gsph[2*nbra+i] = gcart[0*nbra+i]; - } - return gsph; -#else - return gcart; -#endif -} -static double *p_ket_cart2spheric_copy(double *gsph, double *gcart, - FINT lds, FINT nbra, FINT l) -{ - FINT i; -#ifdef PYPZPX - for (i = 0; i < nbra; i++) { - gsph[0*nbra+i] = gcart[1*nbra+i]; - gsph[1*nbra+i] = gcart[2*nbra+i]; - gsph[2*nbra+i] = gcart[0*nbra+i]; - } -#else - for (i = 0; i < nbra; i++) { - gsph[0*lds+i] = gcart[0*nbra+i]; - gsph[1*lds+i] = gcart[1*nbra+i]; - gsph[2*lds+i] = gcart[2*nbra+i]; - } -#endif - return gsph; -} - - -static double *d_bra_cart2spheric(double *gsph, FINT nket, double *gcart, FINT l) -{ - double *coeff_c2s = g_c2s[2].cart2sph; - double *pgsph = gsph; - FINT i; - for (i = 0; i < nket; i++) { - gsph[0] = coeff_c2s[ 1] * gcart[1]; - gsph[1] = coeff_c2s[10] * gcart[4]; - gsph[2] = coeff_c2s[12] * gcart[0] - + coeff_c2s[15] * gcart[3] - + coeff_c2s[17] * gcart[5]; - gsph[3] = coeff_c2s[20] * gcart[2]; - gsph[4] = coeff_c2s[24] * gcart[0] - + coeff_c2s[27] * gcart[3]; - gsph += 5; - gcart += 6; - } - return pgsph; -} -static double *d_ket_cart2spheric(double *gsph, double *gcart, - FINT lds, FINT nbra, FINT l) -{ - double *coeff_c2s = g_c2s[2].cart2sph; - double *pgsph = gsph; - FINT i; - for (i = 0; i < nbra; i++) { - gsph[0*lds+i] = coeff_c2s[ 1] * gcart[1*nbra+i]; - } - for (i = 0; i < nbra; i++) { - gsph[1*lds+i] = coeff_c2s[10] * gcart[4*nbra+i]; - } - for (i = 0; i < nbra; i++) { - gsph[2*lds+i] = coeff_c2s[12] * gcart[0*nbra+i] - + coeff_c2s[15] * gcart[3*nbra+i] - + coeff_c2s[17] * gcart[5*nbra+i]; - } - for (i = 0; i < nbra; i++) { - gsph[3*lds+i] = coeff_c2s[20] * gcart[2*nbra+i]; - } - for (i = 0; i < nbra; i++) { - gsph[4*lds+i] = coeff_c2s[24] * gcart[0*nbra+i] - + coeff_c2s[27] * gcart[3*nbra+i]; - } - return pgsph; -} - - -static double *f_bra_cart2spheric(double *gsph, FINT nket, double *gcart, FINT l) -{ - double *coeff_c2s = g_c2s[3].cart2sph; - double *pgsph = gsph; - FINT i; - for (i = 0; i < nket; i++) { - gsph[0] = coeff_c2s[ 1] * gcart[1] - + coeff_c2s[ 6] * gcart[6]; - gsph[1] = coeff_c2s[14] * gcart[4]; - gsph[2] = coeff_c2s[21] * gcart[1] - + coeff_c2s[26] * gcart[6] - + coeff_c2s[28] * gcart[8]; - gsph[3] = coeff_c2s[32] * gcart[2] - + coeff_c2s[37] * gcart[7] - + coeff_c2s[39] * gcart[9]; - gsph[4] = coeff_c2s[40] * gcart[0] - + coeff_c2s[43] * gcart[3] - + coeff_c2s[45] * gcart[5]; - gsph[5] = coeff_c2s[52] * gcart[2] - + coeff_c2s[57] * gcart[7]; - gsph[6] = coeff_c2s[60] * gcart[0] - + coeff_c2s[63] * gcart[3]; - gsph += 7; - gcart += 10; - } - return pgsph; -} -static double *f_ket_cart2spheric(double *gsph, double *gcart, - FINT lds, FINT nbra, FINT l) -{ - double *coeff_c2s = g_c2s[3].cart2sph; - double *pgsph = gsph; - FINT i; - for (i = 0; i < nbra; i++) { - gsph[0*lds+i] = coeff_c2s[ 1] * gcart[1*nbra+i] - + coeff_c2s[ 6] * gcart[6*nbra+i]; - } - for (i = 0; i < nbra; i++) { - gsph[1*lds+i] = coeff_c2s[14] * gcart[4*nbra+i]; - } - for (i = 0; i < nbra; i++) { - gsph[2*lds+i] = coeff_c2s[21] * gcart[1*nbra+i] - + coeff_c2s[26] * gcart[6*nbra+i] - + coeff_c2s[28] * gcart[8*nbra+i]; - } - for (i = 0; i < nbra; i++) { - gsph[3*lds+i] = coeff_c2s[32] * gcart[2*nbra+i] - + coeff_c2s[37] * gcart[7*nbra+i] - + coeff_c2s[39] * gcart[9*nbra+i]; - } - for (i = 0; i < nbra; i++) { - gsph[4*lds+i] = coeff_c2s[40] * gcart[0*nbra+i] - + coeff_c2s[43] * gcart[3*nbra+i] - + coeff_c2s[45] * gcart[5*nbra+i]; - } - for (i = 0; i < nbra; i++) { - gsph[5*lds+i] = coeff_c2s[52] * gcart[2*nbra+i] - + coeff_c2s[57] * gcart[7*nbra+i]; - } - for (i = 0; i < nbra; i++) { - gsph[6*lds+i] = coeff_c2s[60] * gcart[0*nbra+i] - + coeff_c2s[63] * gcart[3*nbra+i]; - } - return pgsph; -} - - -static double *g_bra_cart2spheric(double *gsph, FINT nket, double *gcart, FINT l) -{ - double *coeff_c2s = g_c2s[4].cart2sph; - double *pgsph = gsph; - FINT i; - for (i = 0; i < nket; i++) { - gsph[0] = coeff_c2s[ 1] * gcart[ 1] - + coeff_c2s[ 6] * gcart[ 6]; - gsph[1] = coeff_c2s[ 19] * gcart[ 4] - + coeff_c2s[ 26] * gcart[11]; - gsph[2] = coeff_c2s[ 31] * gcart[ 1] - + coeff_c2s[ 36] * gcart[ 6] - + coeff_c2s[ 38] * gcart[ 8]; - gsph[3] = coeff_c2s[ 49] * gcart[ 4] - + coeff_c2s[ 56] * gcart[11] - + coeff_c2s[ 58] * gcart[13]; - gsph[4] = coeff_c2s[ 60] * gcart[ 0] - + coeff_c2s[ 63] * gcart[ 3] - + coeff_c2s[ 65] * gcart[ 5] - + coeff_c2s[ 70] * gcart[10] - + coeff_c2s[ 72] * gcart[12] - + coeff_c2s[ 74] * gcart[14]; - gsph[5] = coeff_c2s[ 77] * gcart[ 2] - + coeff_c2s[ 82] * gcart[ 7] - + coeff_c2s[ 84] * gcart[ 9]; - gsph[6] = coeff_c2s[ 90] * gcart[ 0] - + coeff_c2s[ 95] * gcart[ 5] - + coeff_c2s[100] * gcart[10] - + coeff_c2s[102] * gcart[12]; - gsph[7] = coeff_c2s[107] * gcart[ 2] - + coeff_c2s[112] * gcart[ 7]; - gsph[8] = coeff_c2s[120] * gcart[ 0] - + coeff_c2s[123] * gcart[ 3] - + coeff_c2s[130] * gcart[10]; - gsph += 9; - gcart += 15; - } - return pgsph; -} -static double *g_ket_cart2spheric(double *gsph, double *gcart, - FINT lds, FINT nbra, FINT l) -{ - double *coeff_c2s = g_c2s[4].cart2sph; - double *pgsph = gsph; - FINT i; - for (i = 0; i < nbra; i++) { - gsph[0*lds+i] = coeff_c2s[ 1] * gcart[ 1*nbra+i] - + coeff_c2s[ 6] * gcart[ 6*nbra+i]; - } - for (i = 0; i < nbra; i++) { - gsph[1*lds+i] = coeff_c2s[ 19] * gcart[ 4*nbra+i] - + coeff_c2s[ 26] * gcart[11*nbra+i]; - } - for (i = 0; i < nbra; i++) { - gsph[2*lds+i] = coeff_c2s[ 31] * gcart[ 1*nbra+i] - + coeff_c2s[ 36] * gcart[ 6*nbra+i] - + coeff_c2s[ 38] * gcart[ 8*nbra+i]; - } - for (i = 0; i < nbra; i++) { - gsph[3*lds+i] = coeff_c2s[ 49] * gcart[ 4*nbra+i] - + coeff_c2s[ 56] * gcart[11*nbra+i] - + coeff_c2s[ 58] * gcart[13*nbra+i]; - } - for (i = 0; i < nbra; i++) { - gsph[4*lds+i] = coeff_c2s[ 60] * gcart[ 0*nbra+i] - + coeff_c2s[ 63] * gcart[ 3*nbra+i] - + coeff_c2s[ 65] * gcart[ 5*nbra+i] - + coeff_c2s[ 70] * gcart[10*nbra+i] - + coeff_c2s[ 72] * gcart[12*nbra+i] - + coeff_c2s[ 74] * gcart[14*nbra+i]; - } - for (i = 0; i < nbra; i++) { - gsph[5*lds+i] = coeff_c2s[ 77] * gcart[ 2*nbra+i] - + coeff_c2s[ 82] * gcart[ 7*nbra+i] - + coeff_c2s[ 84] * gcart[ 9*nbra+i]; - } - for (i = 0; i < nbra; i++) { - gsph[6*lds+i] = coeff_c2s[ 90] * gcart[ 0*nbra+i] - + coeff_c2s[ 95] * gcart[ 5*nbra+i] - + coeff_c2s[100] * gcart[10*nbra+i] - + coeff_c2s[102] * gcart[12*nbra+i]; - } - for (i = 0; i < nbra; i++) { - gsph[7*lds+i] = coeff_c2s[107] * gcart[ 2*nbra+i] - + coeff_c2s[112] * gcart[ 7*nbra+i]; - } - for (i = 0; i < nbra; i++) { - gsph[8*lds+i] = coeff_c2s[120] * gcart[ 0*nbra+i] - + coeff_c2s[123] * gcart[ 3*nbra+i] - + coeff_c2s[130] * gcart[10*nbra+i]; - } - return pgsph; -} - -double *(*c2s_bra_sph[])() = { - s_bra_cart2spheric, - p_bra_cart2spheric, - d_bra_cart2spheric, - f_bra_cart2spheric, - g_bra_cart2spheric, - a_bra_cart2spheric, - a_bra_cart2spheric, - a_bra_cart2spheric, - a_bra_cart2spheric, - a_bra_cart2spheric, - a_bra_cart2spheric, - a_bra_cart2spheric, - a_bra_cart2spheric, - a_bra_cart2spheric, - a_bra_cart2spheric, - a_bra_cart2spheric, -}; - -double *(*c2s_ket_sph[])(double *gsph, double *gcart, - FINT lds, FINT nbra, FINT l) = { - s_ket_cart2spheric, - p_ket_cart2spheric, - d_ket_cart2spheric, - f_ket_cart2spheric, - g_ket_cart2spheric, - a_ket_cart2spheric, - a_ket_cart2spheric, - a_ket_cart2spheric, - a_ket_cart2spheric, - a_ket_cart2spheric, - a_ket_cart2spheric, - a_ket_cart2spheric, - a_ket_cart2spheric, - a_ket_cart2spheric, - a_ket_cart2spheric, - a_ket_cart2spheric, -}; - -double *(*c2s_ket_sph1[])(double *gsph, double *gcart, - FINT lds, FINT nbra, FINT l) = { - s_ket_cart2spheric_copy, - p_ket_cart2spheric_copy, - d_ket_cart2spheric, - f_ket_cart2spheric, - g_ket_cart2spheric, - a_ket_cart2spheric, - a_ket_cart2spheric, - a_ket_cart2spheric, - a_ket_cart2spheric, - a_ket_cart2spheric, - a_ket_cart2spheric, - a_ket_cart2spheric, - a_ket_cart2spheric, - a_ket_cart2spheric, - a_ket_cart2spheric, - a_ket_cart2spheric, -}; - - - -static void a_bra_cart2spinor_si(double *gspR, double *gspI, - double *gx, double *gy, double *gz, double *g1, - FINT nket, FINT kappa, FINT l) -{ - FINT nf = _len_cart[l]; - FINT nd = _len_spinor(kappa, l); - double *gspaR = gspR; - double *gspaI = gspI; - double *gspbR = gspR + nket * nd; - double *gspbI = gspI + nket * nd; - double *coeffR, *coeffI; - if (kappa < 0) { - coeffR = g_c2s[l].cart2j_gt_lR; - coeffI = g_c2s[l].cart2j_gt_lI; - } else { - coeffR = g_c2s[l].cart2j_lt_lR; - coeffI = g_c2s[l].cart2j_lt_lI; - } - - FINT i, j, n; - double saR, saI, sbR, sbI, caR, caI, cbR, cbI, v1, vx, vy, vz; - - for (j = 0; j < nket; j++) { - for (i = 0; i < nd; i++) { - saR = 0; - saI = 0; - sbR = 0; - sbI = 0; -#pragma GCC ivdep - for (n = 0; n < nf; n++) { - v1 = g1[j*nf+n]; - vx = gx[j*nf+n]; - vy = gy[j*nf+n]; - vz = gz[j*nf+n]; - caR = coeffR[i*nf*2 +n]; - caI = coeffI[i*nf*2 +n]; - cbR = coeffR[i*nf*2+nf+n]; - cbI = coeffI[i*nf*2+nf+n]; - saR += caR * v1 + caI * vz - cbR * vy + cbI * vx; - saI +=-caI * v1 + caR * vz + cbI * vy + cbR * vx; - sbR += cbR * v1 - cbI * vz + caR * vy + caI * vx; - sbI +=-cbI * v1 - cbR * vz - caI * vy + caR * vx; - } - gspaR[j*nd+i] = saR; - gspaI[j*nd+i] = saI; - gspbR[j*nd+i] = sbR; - gspbI[j*nd+i] = sbI; - } } -} - -static void a_bra_cart2spinor_sf(double *gspR, double *gspI, - double *gx, double *gy, double *gz, double *g1, - FINT nket, FINT kappa, FINT l) -{ - FINT nf = _len_cart[l]; - FINT nd = _len_spinor(kappa, l); - double *gspaR = gspR; - double *gspaI = gspI; - double *gspbR = gspR + nket * nd; - double *gspbI = gspI + nket * nd; - double *coeffR, *coeffI; - if (kappa < 0) { - coeffR = g_c2s[l].cart2j_gt_lR; - coeffI = g_c2s[l].cart2j_gt_lI; - } else { - coeffR = g_c2s[l].cart2j_lt_lR; - coeffI = g_c2s[l].cart2j_lt_lI; - } - - FINT i, j, n; - double saR, saI, sbR, sbI, caR, caI, cbR, cbI, v1; - - for (j = 0; j < nket; j++) { - for (i = 0; i < nd; i++) { - saR = 0; - saI = 0; - sbR = 0; - sbI = 0; -#pragma GCC ivdep - for (n = 0; n < nf; n++) { - v1 = g1[j*nf+n]; - caR = coeffR[i*nf*2 +n]; - caI = coeffI[i*nf*2 +n]; - cbR = coeffR[i*nf*2+nf+n]; - cbI = coeffI[i*nf*2+nf+n]; - saR += caR * v1; - saI +=-caI * v1; - sbR += cbR * v1; - sbI +=-cbI * v1; - } - gspaR[j*nd+i] = saR; - gspaI[j*nd+i] = saI; - gspbR[j*nd+i] = sbR; - gspbI[j*nd+i] = sbI; - } } -} - -static void a_bra1_cart2spinor_si(double *gspR, double *gspI, - double *gx, double *gy, double *gz, double *g1, - FINT ngrids, FINT nket, FINT kappa, FINT l) -{ - FINT nf = _len_cart[l]; - FINT nd = _len_spinor(kappa, l); - FINT ndg = nd * ngrids; - double *gspaR = gspR; - double *gspaI = gspI; - double *gspbR = gspR + nket * ndg; - double *gspbI = gspI + nket * ndg; - double *coeffR, *coeffI; - if (kappa < 0) { - coeffR = g_c2s[l].cart2j_gt_lR; - coeffI = g_c2s[l].cart2j_gt_lI; - } else { - coeffR = g_c2s[l].cart2j_lt_lR; - coeffI = g_c2s[l].cart2j_lt_lI; - } - - FINT i, j, n, m; - double caR, caI, cbR, cbI, v1, vx, vy, vz; - - for (j = 0; j < nket; j++) { -#pragma GCC ivdep - for (i = 0; i < ndg; i++) { - gspaR[j*ndg+i] = 0; - gspaI[j*ndg+i] = 0; - gspbR[j*ndg+i] = 0; - gspbI[j*ndg+i] = 0; - } - for (i = 0; i < nd; i++) { - for (n = 0; n < nf; n++) { - caR = coeffR[i*nf*2 +n]; - caI = coeffI[i*nf*2 +n]; - cbR = coeffR[i*nf*2+nf+n]; - cbI = coeffI[i*nf*2+nf+n]; -#pragma GCC ivdep - for (m = 0; m < ngrids; m++) { - v1 = g1[(j*nf+n)*ngrids+m]; - vx = gx[(j*nf+n)*ngrids+m]; - vy = gy[(j*nf+n)*ngrids+m]; - vz = gz[(j*nf+n)*ngrids+m]; - gspaR[(j*nd+i)*ngrids+m] += caR * v1 + caI * vz - cbR * vy + cbI * vx; - gspaI[(j*nd+i)*ngrids+m] +=-caI * v1 + caR * vz + cbI * vy + cbR * vx; - gspbR[(j*nd+i)*ngrids+m] += cbR * v1 - cbI * vz + caR * vy + caI * vx; - gspbI[(j*nd+i)*ngrids+m] +=-cbI * v1 - cbR * vz - caI * vy + caR * vx; - } - } } - } -} - -static void a_bra1_cart2spinor_sf(double *gspR, double *gspI, - double *gx, double *gy, double *gz, double *g1, - FINT ngrids, FINT nket, FINT kappa, FINT l) -{ - FINT nf = _len_cart[l]; - FINT nd = _len_spinor(kappa, l); - FINT ndg = nd * ngrids; - double *gspaR = gspR; - double *gspaI = gspI; - double *gspbR = gspR + nket * ndg; - double *gspbI = gspI + nket * ndg; - double *coeffR, *coeffI; - if (kappa < 0) { - coeffR = g_c2s[l].cart2j_gt_lR; - coeffI = g_c2s[l].cart2j_gt_lI; - } else { - coeffR = g_c2s[l].cart2j_lt_lR; - coeffI = g_c2s[l].cart2j_lt_lI; - } - - FINT i, j, n, m; - double caR, caI, cbR, cbI, v1; - - for (j = 0; j < nket; j++) { -#pragma GCC ivdep - for (i = 0; i < ndg; i++) { - gspaR[j*ndg+i] = 0; - gspaI[j*ndg+i] = 0; - gspbR[j*ndg+i] = 0; - gspbI[j*ndg+i] = 0; - } - for (i = 0; i < nd; i++) { - for (n = 0; n < nf; n++) { - caR = coeffR[i*nf*2 +n]; - caI = coeffI[i*nf*2 +n]; - cbR = coeffR[i*nf*2+nf+n]; - cbI = coeffI[i*nf*2+nf+n]; -#pragma GCC ivdep - for (m = 0; m < ngrids; m++) { - v1 = g1[(j*nf+n)*ngrids+m]; - gspaR[(j*nd+i)*ngrids+m] += caR * v1; - gspaI[(j*nd+i)*ngrids+m] +=-caI * v1; - gspbR[(j*nd+i)*ngrids+m] += cbR * v1; - gspbI[(j*nd+i)*ngrids+m] +=-cbI * v1; - } - } } - } -} - -static void a_bra1_cart2spinor_zi(double *gspR, double *gspI, - double *gx, double *gy, double *gz, double *g1, - FINT ngrids, FINT nket, FINT kappa, FINT l) -{ - FINT nf = _len_cart[l]; - FINT nd = _len_spinor(kappa, l); - FINT ndg = nd * ngrids; - double *gspaR = gspR; - double *gspaI = gspI; - double *gspbR = gspR + nket * ndg; - double *gspbI = gspI + nket * ndg; - double *gxR = gx; - double *gyR = gy; - double *gzR = gz; - double *g1R = g1; - double *gxI = gx + nket * nf * ngrids; - double *gyI = gy + nket * nf * ngrids; - double *gzI = gz + nket * nf * ngrids; - double *g1I = g1 + nket * nf * ngrids; - double *coeffR, *coeffI; - if (kappa < 0) { - coeffR = g_c2s[l].cart2j_gt_lR; - coeffI = g_c2s[l].cart2j_gt_lI; - } else { - coeffR = g_c2s[l].cart2j_lt_lR; - coeffI = g_c2s[l].cart2j_lt_lI; - } - - FINT i, j, n, m; - double caR, caI, cbR, cbI; - double v1R, vxR, vyR, vzR; - double v1I, vxI, vyI, vzI; - double v11R, v12R, v21R, v22R; - double v11I, v12I, v21I, v22I; - - for (j = 0; j < nket; j++) { -#pragma GCC ivdep - for (i = 0; i < ndg; i++) { - gspaR[j*ndg+i] = 0; - gspaI[j*ndg+i] = 0; - gspbR[j*ndg+i] = 0; - gspbI[j*ndg+i] = 0; - } - for (i = 0; i < nd; i++) { - for (n = 0; n < nf; n++) { - caR = coeffR[i*nf*2 +n]; - caI = coeffI[i*nf*2 +n]; - cbR = coeffR[i*nf*2+nf+n]; - cbI = coeffI[i*nf*2+nf+n]; -#pragma GCC ivdep - for (m = 0; m < ngrids; m++) { - - - v11R = g1R[(j*nf+n)*ngrids+m] - gzI[(j*nf+n)*ngrids+m]; - v11I = g1I[(j*nf+n)*ngrids+m] + gzR[(j*nf+n)*ngrids+m]; - v12R = gyR[(j*nf+n)*ngrids+m] - gxI[(j*nf+n)*ngrids+m]; - v12I = gyI[(j*nf+n)*ngrids+m] + gxR[(j*nf+n)*ngrids+m]; - v21R =-gyR[(j*nf+n)*ngrids+m] - gxI[(j*nf+n)*ngrids+m]; - v21I =-gyI[(j*nf+n)*ngrids+m] + gxR[(j*nf+n)*ngrids+m]; - v22R = g1R[(j*nf+n)*ngrids+m] + gzI[(j*nf+n)*ngrids+m]; - v22I = g1I[(j*nf+n)*ngrids+m] - gzR[(j*nf+n)*ngrids+m]; - gspaR[(j*nd+i)*ngrids+m] += caR * v11R + caI * v11I + cbR * v21R + cbI * v21I; - gspaI[(j*nd+i)*ngrids+m] += caR * v11I - caI * v11R + cbR * v21I - cbI * v21R; - gspbR[(j*nd+i)*ngrids+m] += caR * v12R + caI * v12I + cbR * v22R + cbI * v22I; - gspbI[(j*nd+i)*ngrids+m] += caR * v12I - caI * v12R + cbR * v22I - cbI * v22R; - } - } } - } -} - -static void a_bra1_cart2spinor_zf(double *gspR, double *gspI, - double *gx, double *gy, double *gz, double *g1, - FINT ngrids, FINT nket, FINT kappa, FINT l) -{ - FINT nf = _len_cart[l]; - FINT nd = _len_spinor(kappa, l); - FINT ndg = nd * ngrids; - double *gspaR = gspR; - double *gspaI = gspI; - double *gspbR = gspR + nket * ndg; - double *gspbI = gspI + nket * ndg; - double *g1R = g1; - double *g1I = g1 + nket * nf * ngrids; - double *coeffR, *coeffI; - if (kappa < 0) { - coeffR = g_c2s[l].cart2j_gt_lR; - coeffI = g_c2s[l].cart2j_gt_lI; - } else { - coeffR = g_c2s[l].cart2j_lt_lR; - coeffI = g_c2s[l].cart2j_lt_lI; - } - - FINT i, j, n, m; - double caR, caI, cbR, cbI, v1R, v1I; - - for (j = 0; j < nket; j++) { -#pragma GCC ivdep - for (i = 0; i < ndg; i++) { - gspaR[j*ndg+i] = 0; - gspaI[j*ndg+i] = 0; - gspbR[j*ndg+i] = 0; - gspbI[j*ndg+i] = 0; - } - for (i = 0; i < nd; i++) { - for (n = 0; n < nf; n++) { - caR = coeffR[i*nf*2 +n]; - caI = coeffI[i*nf*2 +n]; - cbR = coeffR[i*nf*2+nf+n]; - cbI = coeffI[i*nf*2+nf+n]; -#pragma GCC ivdep - for (m = 0; m < ngrids; m++) { - v1R = g1R[(j*nf+n)*ngrids+m]; - v1I = g1I[(j*nf+n)*ngrids+m]; - gspaR[(j*nd+i)*ngrids+m] += caR * v1R + caI * v1I; - gspaI[(j*nd+i)*ngrids+m] += caR * v1I - caI * v1R; - gspbR[(j*nd+i)*ngrids+m] += cbR * v1R + cbI * v1I; - gspbI[(j*nd+i)*ngrids+m] += cbR * v1I - cbI * v1R; - } - } } - } -} - -#if 0 - - -static void a_ket_cart2spinor_si(double *gspR, double *gspI, - double *gx, double *gy, double *gz, double *g1, - FINT lds, FINT nbra, FINT kappa, FINT l) -{ - FINT nf = _len_cart[l]; - FINT nd = _len_spinor(kappa, l); - double *gspaR = gspR; - double *gspaI = gspI; - double *gspbR = gspR + lds * nd; - double *gspbI = gspI + lds * nd; - double *coeffR, *coeffI; - if (kappa < 0) { - coeffR = g_c2s[l].cart2j_gt_lR; - coeffI = g_c2s[l].cart2j_gt_lI; - } else { - coeffR = g_c2s[l].cart2j_lt_lR; - coeffI = g_c2s[l].cart2j_lt_lI; - } - - FINT i, j, n; - double caR, caI, cbR, cbI, v1, vx, vy, vz; - - for (i = 0; i < nd; i++) { -#pragma GCC ivdep - for (j = 0; j < nbra; j++) { - gspaR[j+i*lds] = 0; - gspaI[j+i*lds] = 0; - gspbR[j+i*lds] = 0; - gspbI[j+i*lds] = 0; - } - for (n = 0; n < nf; n++) { - caR = coeffR[i*nf*2 +n]; - caI = coeffI[i*nf*2 +n]; - cbR = coeffR[i*nf*2+nf+n]; - cbI = coeffI[i*nf*2+nf+n]; -#pragma GCC ivdep - for (j = 0; j < nbra; j++) { - v1 = g1[j+n*nbra]; - vx = gx[j+n*nbra]; - vy = gy[j+n*nbra]; - vz = gz[j+n*nbra]; - - - gspaR[j+i*lds] += caR * v1 - caI * vz + cbR * vy - cbI * vx; - gspaI[j+i*lds] += caI * v1 + caR * vz + cbI * vy + cbR * vx; - gspbR[j+i*lds] += cbR * v1 + cbI * vz - caR * vy - caI * vx; - gspbI[j+i*lds] += cbI * v1 - cbR * vz - caI * vy + caR * vx; - } - } - } -} - -static void a_ket_cart2spinor_sf(double *gspR, double *gspI, - double *gx, double *gy, double *gz, double *g1, - FINT lds, FINT nbra, FINT kappa, FINT l) -{ - FINT nf = _len_cart[l]; - FINT nd = _len_spinor(kappa, l); - double *gspaR = gspR; - double *gspaI = gspI; - double *gspbR = gspR + lds * nd; - double *gspbI = gspI + lds * nd; - double *coeffR, *coeffI; - if (kappa < 0) { - coeffR = g_c2s[l].cart2j_gt_lR; - coeffI = g_c2s[l].cart2j_gt_lI; - } else { - coeffR = g_c2s[l].cart2j_lt_lR; - coeffI = g_c2s[l].cart2j_lt_lI; - } - - FINT i, j, n; - double caR, caI, cbR, cbI, v1; - - for (i = 0; i < nd; i++) { -#pragma GCC ivdep - for (j = 0; j < nbra; j++) { - gspaR[j+i*lds] = 0; - gspaI[j+i*lds] = 0; - gspbR[j+i*lds] = 0; - gspbI[j+i*lds] = 0; - } - for (n = 0; n < nf; n++) { - caR = coeffR[i*nf*2 +n]; - caI = coeffI[i*nf*2 +n]; - cbR = coeffR[i*nf*2+nf+n]; - cbI = coeffI[i*nf*2+nf+n]; -#pragma GCC ivdep - for (j = 0; j < nbra; j++) { - v1 = g1[j+n*nbra]; - gspaR[j+i*lds] += caR * v1; - gspaI[j+i*lds] += caI * v1; - gspbR[j+i*lds] += cbR * v1; - gspbI[j+i*lds] += cbI * v1; - } - } - } -} -#endif - -static void a_ket_cart2spinor(double *gspR, double *gspI, - double *gcartR, double *gcartI, - FINT nbra, FINT kappa, FINT l) -{ - FINT nf = _len_cart[l]; - FINT nf2 = nf * 2; - FINT nd = _len_spinor(kappa, l); - double *coeffR, *coeffI; - if (kappa < 0) { - coeffR = g_c2s[l].cart2j_gt_lR; - coeffI = g_c2s[l].cart2j_gt_lI; - } else { - coeffR = g_c2s[l].cart2j_lt_lR; - coeffI = g_c2s[l].cart2j_lt_lI; - } - - FINT i, j, n; - double cR, cI, gR, gI; - - for (i = 0; i < nd; i++) { -#pragma GCC ivdep - for (j = 0; j < nbra; j++) { - gspR[j+i*nbra] = 0; - gspI[j+i*nbra] = 0; - } - for (n = 0; n < nf2; n++) { - cR = coeffR[i*nf2+n]; - cI = coeffI[i*nf2+n]; - if (cR != 0) { - if (cI != 0) { -#pragma GCC ivdep - for (j = 0; j < nbra; j++) { - gR = gcartR[j+n*nbra]; - gI = gcartI[j+n*nbra]; - gspR[j+i*nbra] += cR * gR - cI * gI; - gspI[j+i*nbra] += cI * gR + cR * gI; - } - } else { -#pragma GCC ivdep - for (j = 0; j < nbra; j++) { - gR = gcartR[j+n*nbra]; - gI = gcartI[j+n*nbra]; - gspR[j+i*nbra] += cR * gR; - gspI[j+i*nbra] += cR * gI; - } - } - } else { - if (cI != 0) { -#pragma GCC ivdep - for (j = 0; j < nbra; j++) { - gR = gcartR[j+n*nbra]; - gI = gcartI[j+n*nbra]; - gspR[j+i*nbra] +=-cI * gI; - gspI[j+i*nbra] += cI * gR; - } - } - } - } - } -} - - -static void a_iket_cart2spinor(double *gspR, double *gspI, - double *gcartR, double *gcartI, - FINT nbra, FINT kappa, FINT l) -{ - a_ket_cart2spinor(gspI, gspR, gcartR, gcartI, nbra, kappa, l); - FINT size = _len_spinor(kappa, l) * nbra; - FINT i; - for (i = 0; i < size; i++) { - gspR[i] = -gspR[i]; - } -} - -static void a_ket1_cart2spinor(double *gspR, double *gspI, - double *gcartR, double *gcartI, - FINT nbra, FINT counts, FINT kappa, FINT l) -{ - FINT nf = _len_cart[l]; - FINT nf2 = nf * 2; - FINT nd = _len_spinor(kappa, l); - FINT nds = nd * nbra; - FINT nfs = nf * nbra; - double *gcartaR = gcartR; - double *gcartaI = gcartI; - double *gcartbR = gcartaR + nfs * counts; - double *gcartbI = gcartaI + nfs * counts; - double *coeffR, *coeffI; - if (kappa < 0) { - coeffR = g_c2s[l].cart2j_gt_lR; - coeffI = g_c2s[l].cart2j_gt_lI; - } else { - coeffR = g_c2s[l].cart2j_lt_lR; - coeffI = g_c2s[l].cart2j_lt_lI; - } - - FINT i, j, k, n; - double caR, caI, cbR, cbI, gaR, gaI, gbR, gbI; - - for (i = 0; i < nd; i++) { - for (k = 0; k < counts; k++) { -#pragma GCC ivdep - for (j = 0; j < nbra; j++) { - gspR[k*nds+j+i*nbra] = 0; - gspI[k*nds+j+i*nbra] = 0; - } } - for (n = 0; n < nf; n++) { - caR = coeffR[i*nf2 +n]; - caI = coeffI[i*nf2 +n]; - cbR = coeffR[i*nf2+nf+n]; - cbI = coeffI[i*nf2+nf+n]; - for (k = 0; k < counts; k++) { -#pragma GCC ivdep - for (j = 0; j < nbra; j++) { - gaR = gcartaR[k*nfs+j+n*nbra]; - gaI = gcartaI[k*nfs+j+n*nbra]; - gbR = gcartbR[k*nfs+j+n*nbra]; - gbI = gcartbI[k*nfs+j+n*nbra]; - gspR[k*nds+j+i*nbra] += caR * gaR - caI * gaI + cbR * gbR - cbI * gbI; - gspI[k*nds+j+i*nbra] += caR * gaI + caI * gaR + cbR * gbI + cbI * gbR; - } } - } - } -} - - -static void a_iket1_cart2spinor(double *gspR, double *gspI, - double *gcartR, double *gcartI, - FINT nbra, FINT counts, FINT kappa, FINT l) -{ - a_ket1_cart2spinor(gspI, gspR, gcartR, gcartI, nbra, counts, kappa, l); - FINT size = _len_spinor(kappa, l) * nbra * counts; - FINT i; - for (i = 0; i < size; i++) { - gspR[i] = -gspR[i]; - } -} - - -static void dcopy_ij(double *out, double *gctr, - const FINT ni, const FINT nj, const FINT mi, const FINT mj) -{ - FINT i, j; - - for (j = 0; j < mj; j++) { - for (i = 0; i < mi; i++) { - out[j*ni+i] = gctr[j*mi+i]; - } } -} - -static void zcopy_ij(double complex *out, double *gctrR, double *gctrI, - const FINT ni, const FINT nj, const FINT mi, const FINT mj) -{ - double *dout = (double *)out; - FINT i, j; - - for (j = 0; j < mj; j++) { - for (i = 0; i < mi; i++) { - dout[(j*ni+i)*OF_CMPLX ] = gctrR[j*mi+i]; - dout[(j*ni+i)*OF_CMPLX+1] = gctrI[j*mi+i]; - } } -} - -static void dcopy_grids_ij(double *out, const double *gctr, - const FINT ngrids, const FINT ni, const FINT nj, - const FINT mgrids, const FINT mi, const FINT mj) -{ - const size_t ngi = ngrids * ni; - const size_t mgi = mgrids * mi; - FINT i, j, m; - - for (j = 0; j < mj; j++) { - for (i = 0; i < mi; i++) { -#pragma GCC ivdep - for (m = 0; m < mgrids; m++) { - out[i*ngrids+m] = gctr[i*mgrids+m]; - } } - out += ngi; - gctr += mgi; - } -} - -static void zcopy_grids_ij(double complex *out, double *gctrR, double *gctrI, - const FINT ngrids, const FINT ni, const FINT nj, - const FINT mgrids, const FINT mi, const FINT mj) -{ - size_t ngi = ngrids * ni * OF_CMPLX; - size_t mgi = mgrids * mi; - double *dout = (double *)out; - FINT i, j, m; - - for (j = 0; j < mj; j++) { - for (i = 0; i < mi; i++) { -#pragma GCC ivdep - for (m = 0; m < mgrids; m++) { - dout[(i*ngrids+m)*OF_CMPLX ] = gctrR[i*mgrids+m]; - dout[(i*ngrids+m)*OF_CMPLX+1] = gctrI[i*mgrids+m]; - } } - dout += ngi; - gctrR += mgi; - gctrI += mgi; - } -} - -static void dcopy_iklj(double *fijkl, const double *gctr, - const FINT ni, const FINT nj, const FINT nk, const FINT nl, - const FINT mi, const FINT mj, const FINT mk, const FINT ml) -{ - const size_t nij = ni * nj; - const size_t nijk = nij * nk; - const size_t mik = mi * mk; - const size_t mikl = mik * ml; - FINT i, j, k, l; - double *pijkl; - const double *pgctr; - - switch (mi) { - case 1: - for (l = 0; l < ml; l++) { - for (k = 0; k < mk; k++) { - pijkl = fijkl + k * nij; - pgctr = gctr + k * mi; -#pragma GCC ivdep - for (j = 0; j < mj; j++) { - pijkl[ni*j] = pgctr[mikl*j]; - } - } - fijkl += nijk; - gctr += mik; - } - break; - case 3: - for (l = 0; l < ml; l++) { - for (k = 0; k < mk; k++) { - pijkl = fijkl + k * nij; - pgctr = gctr + k * mi; -#pragma GCC ivdep - for (j = 0; j < mj; j++) { - pijkl[ni*j+0] = pgctr[mikl*j+0]; - pijkl[ni*j+1] = pgctr[mikl*j+1]; - pijkl[ni*j+2] = pgctr[mikl*j+2]; - } - } - fijkl += nijk; - gctr += mik; - } - break; - case 5: - for (l = 0; l < ml; l++) { - for (k = 0; k < mk; k++) { - pijkl = fijkl + k * nij; - pgctr = gctr + k * mi; -#pragma GCC ivdep - for (j = 0; j < mj; j++) { - pijkl[ni*j+0] = pgctr[mikl*j+0]; - pijkl[ni*j+1] = pgctr[mikl*j+1]; - pijkl[ni*j+2] = pgctr[mikl*j+2]; - pijkl[ni*j+3] = pgctr[mikl*j+3]; - pijkl[ni*j+4] = pgctr[mikl*j+4]; - } - } - fijkl += nijk; - gctr += mik; - } - break; - case 6: - for (l = 0; l < ml; l++) { - for (k = 0; k < mk; k++) { - pijkl = fijkl + k * nij; - pgctr = gctr + k * mi; -#pragma GCC ivdep - for (j = 0; j < mj; j++) { - pijkl[ni*j+0] = pgctr[mikl*j+0]; - pijkl[ni*j+1] = pgctr[mikl*j+1]; - pijkl[ni*j+2] = pgctr[mikl*j+2]; - pijkl[ni*j+3] = pgctr[mikl*j+3]; - pijkl[ni*j+4] = pgctr[mikl*j+4]; - pijkl[ni*j+5] = pgctr[mikl*j+5]; - } - } - fijkl += nijk; - gctr += mik; - } - break; - case 7: - for (l = 0; l < ml; l++) { - for (k = 0; k < mk; k++) { - pijkl = fijkl + k * nij; - pgctr = gctr + k * mi; -#pragma GCC ivdep - for (j = 0; j < mj; j++) { - pijkl[ni*j+0] = pgctr[mikl*j+0]; - pijkl[ni*j+1] = pgctr[mikl*j+1]; - pijkl[ni*j+2] = pgctr[mikl*j+2]; - pijkl[ni*j+3] = pgctr[mikl*j+3]; - pijkl[ni*j+4] = pgctr[mikl*j+4]; - pijkl[ni*j+5] = pgctr[mikl*j+5]; - pijkl[ni*j+6] = pgctr[mikl*j+6]; - } - } - fijkl += nijk; - gctr += mik; - } - break; - default: - for (l = 0; l < ml; l++) { - for (k = 0; k < mk; k++) { - pijkl = fijkl + k * nij; - pgctr = gctr + k * mi; - for (j = 0; j < mj; j++) { -#pragma GCC ivdep - for (i = 0; i < mi; i++) { - pijkl[ni*j+i] = pgctr[mikl*j+i]; - } - } - } - fijkl += nijk; - gctr += mik; - } - } -} - -static void zcopy_iklj(double complex *fijkl, double *gctrR, double *gctrI, - const FINT ni, const FINT nj, const FINT nk, const FINT nl, - const FINT mi, const FINT mj, const FINT mk, const FINT ml) -{ - size_t nij = ni * nj; - size_t nijk = nij * nk; - size_t mik = mi * mk; - size_t mikl = mik * ml; - FINT i, j, k, l; - double *pijkl; - double *pgctrR, *pgctrI; - - for (l = 0; l < ml; l++) { - for (k = 0; k < mk; k++) { - pijkl = (double *)(fijkl + k * nij); - pgctrR = gctrR + k * mi; - pgctrI = gctrI + k * mi; - for (j = 0; j < mj; j++) { -#pragma GCC ivdep - for (i = 0; i < mi; i++) { - pijkl[(j*ni+i)*OF_CMPLX ] = pgctrR[j*mikl+i]; - pijkl[(j*ni+i)*OF_CMPLX+1] = pgctrI[j*mikl+i]; - } - } - } - fijkl += nijk; - gctrR += mik; - gctrI += mik; - } -} - -void c2s_dset0(double *out, FINT *dims, FINT *counts) -{ - FINT ni = dims[0]; - FINT nj = dims[1]; - FINT nk = dims[2]; - size_t nij = ni * nj; - size_t nijk = nij * nk; - FINT i, j, k, l; - if (dims == counts) { - for (i = 0; i < nijk * counts[3]; i++) { - out[i] = 0; - } - return; - } - FINT di = counts[0]; - FINT dj = counts[1]; - FINT dk = counts[2]; - FINT dl = counts[3]; - double *pout; - for (l = 0; l < dl; l++) { - for (k = 0; k < dk; k++) { - pout = out + k * nij; - for (j = 0; j < dj; j++) { - for (i = 0; i < di; i++) { - pout[j*ni+i] = 0; - } } - } - out += nijk; - } -} -void c2s_zset0(double complex *out, FINT *dims, FINT *counts) -{ - FINT ni = dims[0]; - FINT nj = dims[1]; - FINT nk = dims[2]; - size_t nij = ni * nj; - size_t nijk = nij * nk; - FINT i, j, k, l; - if (dims == counts) { - for (i = 0; i < nijk * counts[3]; i++) { - out[i] = 0; - } - return; - } - FINT di = counts[0]; - FINT dj = counts[1]; - FINT dk = counts[2]; - FINT dl = counts[3]; - double complex *pout; - for (l = 0; l < dl; l++) { - for (k = 0; k < dk; k++) { - pout = out + k * nij; - for (j = 0; j < dj; j++) { - for (i = 0; i < di; i++) { - pout[j*ni+i] = 0; - } } - } - out += nijk; - } -} - -void c2s_grids_dset0(double *out, FINT *dims, FINT *counts) -{ - FINT counts1[4] = {counts[2], counts[0], counts[1], counts[3]}; - FINT dims1[4] = {dims[2], dims[0], dims[1],dims [3]}; - c2s_dset0(out, dims1, counts1); -} - -void c2s_grids_zset0(double complex *out, FINT *dims, FINT *counts) -{ - FINT counts1[4] = {counts[2], counts[0], counts[1], counts[3]}; - FINT dims1[4] = {dims[2], dims[0], dims[1],dims [3]}; - c2s_zset0(out, dims1, counts1); -} - -static double *sph2e_inner(double *gsph, double *gcart, - FINT l, FINT nbra, FINT ncall, FINT sizsph, FINT sizcart) -{ - FINT n; - switch (l) { -#ifdef PYPZPX - case 0: - return gcart; - case 1: - for (n = 0; n < ncall; n++) { - p_ket_cart2spheric(gsph+n*sizsph, gcart+n*sizcart, nbra, nbra, l); - } - break; -#else - case 0: case 1: - return gcart; -#endif - case 2: - for (n = 0; n < ncall; n++) { - d_ket_cart2spheric(gsph+n*sizsph, gcart+n*sizcart, nbra, nbra, l); - } - break; - case 3: - for (n = 0; n < ncall; n++) { - f_ket_cart2spheric(gsph+n*sizsph, gcart+n*sizcart, nbra, nbra, l); - } - break; - case 4: - for (n = 0; n < ncall; n++) { - g_ket_cart2spheric(gsph+n*sizsph, gcart+n*sizcart, nbra, nbra, l); - } - break; - default: - for (n = 0; n < ncall; n++) { - a_ket_cart2spheric(gsph+n*sizsph, gcart+n*sizcart, nbra, nbra, l); - } - } - return gsph; -} - -void c2s_sph_1e(double *opij, double *gctr, FINT *dims, - CINTEnvVars *envs, double *cache) -{ - FINT i_l = envs->i_l; - FINT j_l = envs->j_l; - FINT i_ctr = envs->x_ctr[0]; - FINT j_ctr = envs->x_ctr[1]; - FINT di = i_l * 2 + 1; - FINT dj = j_l * 2 + 1; - FINT ni = dims[0]; - FINT nj = dims[1]; - FINT ofj = ni * dj; - FINT nfi = envs->nfi; - FINT nf = envs->nf; - FINT ic, jc; - FINT buflen = nfi*dj; - double *buf1, *buf2; - MALLOC_INSTACK(buf1, buflen); - MALLOC_INSTACK(buf2, buflen); - double *pij; - double *tmp1; - - for (jc = 0; jc < j_ctr; jc++) { - for (ic = 0; ic < i_ctr; ic++) { - tmp1 = (c2s_ket_sph[j_l])(buf1, gctr, nfi, nfi, j_l); - tmp1 = (c2s_bra_sph[i_l])(buf2, dj, tmp1, i_l); - pij = opij + ofj * jc + di * ic; - dcopy_ij(pij, tmp1, ni, nj, di, dj); - gctr += nf; - } } -} - -void c2s_sf_1e(double complex *opij, double *gctr, FINT *dims, - CINTEnvVars *envs, double *cache) -{ - FINT *shls = envs->shls; - FINT *bas = envs->bas; - FINT i_sh = shls[0]; - FINT j_sh = shls[1]; - FINT i_l = envs->i_l; - FINT j_l = envs->j_l; - FINT i_kp = bas(KAPPA_OF, i_sh); - FINT j_kp = bas(KAPPA_OF, j_sh); - FINT i_ctr = envs->x_ctr[0]; - FINT j_ctr = envs->x_ctr[1]; - FINT di = _len_spinor(i_kp, i_l); - FINT dj = _len_spinor(j_kp, j_l); - FINT ni = dims[0]; - FINT nj = dims[1]; - FINT ofj = ni * dj; - FINT nfj = envs->nfj; - FINT nf2j = nfj + nfj; - FINT nf = envs->nf; - FINT ic, jc; - double *tmp1R, *tmp1I, *tmp2R, *tmp2I; - MALLOC_INSTACK(tmp1R, di*nf2j); - MALLOC_INSTACK(tmp1I, di*nf2j); - MALLOC_INSTACK(tmp2R, di*dj); - MALLOC_INSTACK(tmp2I, di*dj); - - for (jc = 0; jc < j_ctr; jc++) { - for (ic = 0; ic < i_ctr; ic++) { - a_bra_cart2spinor_sf(tmp1R, tmp1I, NULL, NULL, NULL, gctr, nfj, i_kp, i_l); - a_ket_cart2spinor(tmp2R, tmp2I, tmp1R, tmp1I, di, j_kp, j_l); - zcopy_ij(opij+ofj*jc+di*ic, tmp2R, tmp2I, ni, nj, di, dj); - gctr += nf; - } } -} - -void c2s_sf_1ei(double complex *opij, double *gctr, FINT *dims, - CINTEnvVars *envs, double *cache) -{ - FINT *shls = envs->shls; - FINT *bas = envs->bas; - FINT i_sh = shls[0]; - FINT j_sh = shls[1]; - FINT i_l = envs->i_l; - FINT j_l = envs->j_l; - FINT i_kp = bas(KAPPA_OF, i_sh); - FINT j_kp = bas(KAPPA_OF, j_sh); - FINT i_ctr = envs->x_ctr[0]; - FINT j_ctr = envs->x_ctr[1]; - FINT di = _len_spinor(i_kp, i_l); - FINT dj = _len_spinor(j_kp, j_l); - FINT ni = dims[0]; - FINT nj = dims[1]; - FINT ofj = ni * dj; - FINT nfj = envs->nfj; - FINT nf2j = nfj + nfj; - FINT nf = envs->nf; - FINT ic, jc; - double *tmp1R, *tmp1I, *tmp2R, *tmp2I; - MALLOC_INSTACK(tmp1R, di*nf2j); - MALLOC_INSTACK(tmp1I, di*nf2j); - MALLOC_INSTACK(tmp2R, di*dj); - MALLOC_INSTACK(tmp2I, di*dj); - - for (jc = 0; jc < j_ctr; jc++) { - for (ic = 0; ic < i_ctr; ic++) { - a_bra_cart2spinor_sf(tmp1R, tmp1I, NULL, NULL, NULL, gctr, nfj, i_kp, i_l); - a_iket_cart2spinor(tmp2R, tmp2I, tmp1R, tmp1I, di, j_kp, j_l); - zcopy_ij(opij+ofj*jc+di*ic, tmp2R, tmp2I, ni, nj, di, dj); - gctr += nf; - } } -} - -void c2s_si_1e(double complex *opij, double *gctr, FINT *dims, - CINTEnvVars *envs, double *cache) -{ - FINT *shls = envs->shls; - FINT *bas = envs->bas; - FINT i_sh = shls[0]; - FINT j_sh = shls[1]; - FINT i_l = envs->i_l; - FINT j_l = envs->j_l; - FINT i_kp = bas(KAPPA_OF, i_sh); - FINT j_kp = bas(KAPPA_OF, j_sh); - FINT i_ctr = envs->x_ctr[0]; - FINT j_ctr = envs->x_ctr[1]; - FINT di = _len_spinor(i_kp, i_l); - FINT dj = _len_spinor(j_kp, j_l); - FINT ni = dims[0]; - FINT nj = dims[1]; - FINT ofj = ni * dj; - FINT nfi = envs->nfi; - FINT nfj = envs->nfj; - FINT nf2i = nfi + nfi; - FINT nf2j = nfj + nfj; - FINT nf = envs->nf; - FINT ic, jc; - double *gc_x = gctr; - double *gc_y = gc_x + nf * i_ctr * j_ctr; - double *gc_z = gc_y + nf * i_ctr * j_ctr; - double *gc_1 = gc_z + nf * i_ctr * j_ctr; - double *tmp1R, *tmp1I, *tmp2R, *tmp2I; - MALLOC_INSTACK(tmp1R, di*nf2j); - MALLOC_INSTACK(tmp1I, di*nf2j); - MALLOC_INSTACK(tmp2R, di*dj); - MALLOC_INSTACK(tmp2I, di*dj); - - for (jc = 0; jc < j_ctr; jc++) { - for (ic = 0; ic < i_ctr; ic++) { - a_bra_cart2spinor_si(tmp1R, tmp1I, gc_x, gc_y, gc_z, gc_1, nfj, i_kp, i_l); - a_ket_cart2spinor(tmp2R, tmp2I, tmp1R, tmp1I, di, j_kp, j_l); - zcopy_ij(opij+ofj*jc+di*ic, tmp2R, tmp2I, ni, nj, di, dj); - - gc_x += nf; - gc_y += nf; - gc_z += nf; - gc_1 += nf; - } } -} -void c2s_si_1ei(double complex *opij, double *gctr, FINT *dims, - CINTEnvVars *envs, double *cache) -{ - FINT *shls = envs->shls; - FINT *bas = envs->bas; - FINT i_sh = shls[0]; - FINT j_sh = shls[1]; - FINT i_l = envs->i_l; - FINT j_l = envs->j_l; - FINT i_kp = bas(KAPPA_OF, i_sh); - FINT j_kp = bas(KAPPA_OF, j_sh); - FINT i_ctr = envs->x_ctr[0]; - FINT j_ctr = envs->x_ctr[1]; - FINT di = _len_spinor(i_kp, i_l); - FINT dj = _len_spinor(j_kp, j_l); - FINT ni = dims[0]; - FINT nj = dims[1]; - FINT ofj = ni * dj; - FINT nfi = envs->nfi; - FINT nfj = envs->nfj; - FINT nf2i = nfi + nfi; - FINT nf2j = nfj + nfj; - FINT nf = envs->nf; - FINT ic, jc; - double *gc_x = gctr; - double *gc_y = gc_x + nf * i_ctr * j_ctr; - double *gc_z = gc_y + nf * i_ctr * j_ctr; - double *gc_1 = gc_z + nf * i_ctr * j_ctr; - double *tmp1R, *tmp1I, *tmp2R, *tmp2I; - MALLOC_INSTACK(tmp1R, di*nf2j); - MALLOC_INSTACK(tmp1I, di*nf2j); - MALLOC_INSTACK(tmp2R, di*dj); - MALLOC_INSTACK(tmp2I, di*dj); - - for (jc = 0; jc < j_ctr; jc++) { - for (ic = 0; ic < i_ctr; ic++) { - a_bra_cart2spinor_si(tmp1R, tmp1I, gc_x, gc_y, gc_z, gc_1, nfj, i_kp, i_l); - a_iket_cart2spinor(tmp2R, tmp2I, tmp1R, tmp1I, di, j_kp, j_l); - zcopy_ij(opij+ofj*jc+di*ic, tmp2R, tmp2I, ni, nj, di, dj); - - gc_x += nf; - gc_y += nf; - gc_z += nf; - gc_1 += nf; - } } -} - -void c2s_sph_1e_grids(double *out, double *gctr, FINT *dims, - CINTEnvVars *envs, double *cache) -{ - FINT ngrids = envs->ngrids; - FINT i_l = envs->i_l; - FINT j_l = envs->j_l; - FINT i_ctr = envs->x_ctr[0]; - FINT j_ctr = envs->x_ctr[1]; - FINT di = i_l * 2 + 1; - FINT dj = j_l * 2 + 1; - FINT ni = dims[0]; - FINT nj = dims[1]; - size_t Ng = dims[2]; - FINT ofj = ni * dj; - FINT nfi = envs->nfi; - FINT nf = envs->nf; - FINT ic, jc, grids_offset; - FINT bgrids, bgrids_di, bgrids_nfi; - FINT buflen = GRID_BLKSIZE * nfi * dj; - double *buf1, *buf2; - MALLOC_ALIGN8_INSTACK(buf1, buflen); - MALLOC_ALIGN8_INSTACK(buf2, buflen); - double *pij; - double *tmp1; - - for (grids_offset = 0; grids_offset < ngrids; grids_offset += GRID_BLKSIZE) { - bgrids = MIN(ngrids - grids_offset, GRID_BLKSIZE); - bgrids_di = bgrids * di; - bgrids_nfi = bgrids * nfi; - for (jc = 0; jc < j_ctr; jc++) { - for (ic = 0; ic < i_ctr; ic++) { - tmp1 = (c2s_ket_sph[j_l])(buf1, gctr, bgrids_nfi, bgrids_nfi, j_l); - tmp1 = sph2e_inner(buf2, tmp1, i_l, bgrids, dj, bgrids_di, bgrids_nfi); - pij = out + Ng * (ofj * jc + di * ic) + grids_offset; - dcopy_grids_ij(pij, tmp1, Ng, ni, nj, bgrids, di, dj); - gctr += bgrids * nf; - } } - } -} - -void c2s_cart_1e_grids(double *out, double *gctr, FINT *dims, - CINTEnvVars *envs, double *cache) -{ - FINT ngrids = envs->ngrids; - FINT i_ctr = envs->x_ctr[0]; - FINT j_ctr = envs->x_ctr[1]; - FINT ni = dims[0]; - FINT nj = dims[1]; - size_t Ng = dims[2]; - FINT nfi = envs->nfi; - FINT nfj = envs->nfj; - FINT nf = envs->nf; - FINT ofj = ni * nfj; - FINT ic, jc, grids_offset; - FINT bgrids; - double *pij; - - for (grids_offset = 0; grids_offset < ngrids; grids_offset += GRID_BLKSIZE) { - bgrids = MIN(ngrids - grids_offset, GRID_BLKSIZE); - for (jc = 0; jc < j_ctr; jc++) { - for (ic = 0; ic < i_ctr; ic++) { - pij = out + Ng * (ofj * jc + nfi * ic) + grids_offset; - dcopy_grids_ij(pij, gctr, Ng, ni, nj, bgrids, nfi, nfj); - gctr += bgrids * nf; - } } - } -} - -void c2s_sf_1e_grids(double complex *out, double *gctr, FINT *dims, - CINTEnvVars *envs, double *cache) -{ - FINT ngrids = envs->ngrids; - FINT *shls = envs->shls; - FINT *bas = envs->bas; - FINT i_sh = shls[0]; - FINT j_sh = shls[1]; - FINT i_l = envs->i_l; - FINT j_l = envs->j_l; - FINT i_kp = bas(KAPPA_OF, i_sh); - FINT j_kp = bas(KAPPA_OF, j_sh); - FINT i_ctr = envs->x_ctr[0]; - FINT j_ctr = envs->x_ctr[1]; - FINT di = _len_spinor(i_kp, i_l); - FINT dj = _len_spinor(j_kp, j_l); - FINT ni = dims[0]; - FINT nj = dims[1]; - size_t Ng = dims[2]; - FINT ofj = ni * dj; - FINT nfi = envs->nfi; - FINT nfj = envs->nfj; - FINT nf2j = nfj + nfj; - FINT nf = envs->nf; - FINT ic, jc, grids_offset; - FINT bgrids, bgrids_di; - FINT buflen = GRID_BLKSIZE * di * nf2j; - double *tmp1R, *tmp1I, *tmp2R, *tmp2I; - MALLOC_ALIGN8_INSTACK(tmp1R, buflen); - MALLOC_ALIGN8_INSTACK(tmp1I, buflen); - MALLOC_ALIGN8_INSTACK(tmp2R, buflen); - MALLOC_ALIGN8_INSTACK(tmp2I, buflen); - double complex *pij; - - for (grids_offset = 0; grids_offset < ngrids; grids_offset += GRID_BLKSIZE) { - bgrids = MIN(ngrids - grids_offset, GRID_BLKSIZE); - bgrids_di = bgrids * di; - for (jc = 0; jc < j_ctr; jc++) { - for (ic = 0; ic < i_ctr; ic++) { - a_bra1_cart2spinor_sf(tmp1R, tmp1I, NULL, NULL, NULL, gctr, bgrids, nfj, i_kp, i_l); - a_ket_cart2spinor(tmp2R, tmp2I, tmp1R, tmp1I, bgrids_di, j_kp, j_l); - pij = out + Ng * (ofj * jc + di * ic) + grids_offset; - zcopy_grids_ij(pij, tmp2R, tmp2I, Ng, ni, nj, bgrids, di, dj); - gctr += bgrids * nf; - } } - } -} -void c2s_sf_1e_gridsi(double complex *out, double *gctr, FINT *dims, - CINTEnvVars *envs, double *cache) -{ - FINT ngrids = envs->ngrids; - FINT *shls = envs->shls; - FINT *bas = envs->bas; - FINT i_sh = shls[0]; - FINT j_sh = shls[1]; - FINT i_l = envs->i_l; - FINT j_l = envs->j_l; - FINT i_kp = bas(KAPPA_OF, i_sh); - FINT j_kp = bas(KAPPA_OF, j_sh); - FINT i_ctr = envs->x_ctr[0]; - FINT j_ctr = envs->x_ctr[1]; - FINT di = _len_spinor(i_kp, i_l); - FINT dj = _len_spinor(j_kp, j_l); - FINT ni = dims[0]; - FINT nj = dims[1]; - size_t Ng = dims[2]; - FINT ofj = ni * dj; - FINT nfi = envs->nfi; - FINT nfj = envs->nfj; - FINT nf2j = nfj + nfj; - FINT nf = envs->nf; - FINT ic, jc, grids_offset; - FINT bgrids, bgrids_di; - FINT buflen = GRID_BLKSIZE * di * nf2j; - double *tmp1R, *tmp1I, *tmp2R, *tmp2I; - MALLOC_ALIGN8_INSTACK(tmp1R, buflen); - MALLOC_ALIGN8_INSTACK(tmp1I, buflen); - MALLOC_ALIGN8_INSTACK(tmp2R, buflen); - MALLOC_ALIGN8_INSTACK(tmp2I, buflen); - double complex *pij; - - for (grids_offset = 0; grids_offset < ngrids; grids_offset += GRID_BLKSIZE) { - bgrids = MIN(ngrids - grids_offset, GRID_BLKSIZE); - bgrids_di = bgrids * di; - for (jc = 0; jc < j_ctr; jc++) { - for (ic = 0; ic < i_ctr; ic++) { - a_bra1_cart2spinor_sf(tmp1R, tmp1I, NULL, NULL, NULL, gctr, bgrids, nfj, i_kp, i_l); - a_iket_cart2spinor(tmp2R, tmp2I, tmp1R, tmp1I, bgrids_di, j_kp, j_l); - pij = out + Ng * (ofj * jc + di * ic) + grids_offset; - zcopy_grids_ij(pij, tmp2R, tmp2I, Ng, ni, nj, bgrids, di, dj); - gctr += bgrids * nf; - } } - } -} -void c2s_si_1e_grids(double complex *out, double *gctr, FINT *dims, - CINTEnvVars *envs, double *cache) -{ - FINT ngrids = envs->ngrids; - FINT *shls = envs->shls; - FINT *bas = envs->bas; - FINT i_sh = shls[0]; - FINT j_sh = shls[1]; - FINT i_l = envs->i_l; - FINT j_l = envs->j_l; - FINT i_kp = bas(KAPPA_OF, i_sh); - FINT j_kp = bas(KAPPA_OF, j_sh); - FINT i_ctr = envs->x_ctr[0]; - FINT j_ctr = envs->x_ctr[1]; - FINT di = _len_spinor(i_kp, i_l); - FINT dj = _len_spinor(j_kp, j_l); - FINT ni = dims[0]; - FINT nj = dims[1]; - size_t Ng = dims[2]; - FINT ofj = ni * dj; - FINT nfi = envs->nfi; - FINT nfj = envs->nfj; - FINT nf2i = nfi + nfi; - FINT nf2j = nfj + nfj; - FINT nf = envs->nf; - FINT ic, jc, grids_offset; - FINT bgrids, bgrids_di, bgrids_nf; - double *gc_x = gctr; - double *gc_y = gc_x + ngrids * nf * i_ctr * j_ctr; - double *gc_z = gc_y + ngrids * nf * i_ctr * j_ctr; - double *gc_1 = gc_z + ngrids * nf * i_ctr * j_ctr; - FINT buflen = GRID_BLKSIZE * di * nf2j; - double *tmp1R, *tmp1I, *tmp2R, *tmp2I; - MALLOC_ALIGN8_INSTACK(tmp1R, buflen); - MALLOC_ALIGN8_INSTACK(tmp1I, buflen); - MALLOC_ALIGN8_INSTACK(tmp2R, buflen); - MALLOC_ALIGN8_INSTACK(tmp2I, buflen); - double complex *pij; - - for (grids_offset = 0; grids_offset < ngrids; grids_offset += GRID_BLKSIZE) { - bgrids = MIN(ngrids - grids_offset, GRID_BLKSIZE); - bgrids_di = bgrids * di; - bgrids_nf = bgrids * nf; - for (jc = 0; jc < j_ctr; jc++) { - for (ic = 0; ic < i_ctr; ic++) { - a_bra1_cart2spinor_si(tmp1R, tmp1I, gc_x, gc_y, gc_z, gc_1, bgrids, nfj, i_kp, i_l); - a_ket_cart2spinor(tmp2R, tmp2I, tmp1R, tmp1I, bgrids_di, j_kp, j_l); - pij = out + Ng * (ofj * jc + di * ic) + grids_offset; - zcopy_grids_ij(pij, tmp2R, tmp2I, Ng, ni, nj, bgrids, di, dj); - gc_x += bgrids_nf; - gc_y += bgrids_nf; - gc_z += bgrids_nf; - gc_1 += bgrids_nf; - } } - } -} -void c2s_si_1e_gridsi(double complex *out, double *gctr, FINT *dims, - CINTEnvVars *envs, double *cache) -{ - FINT ngrids = envs->ngrids; - FINT *shls = envs->shls; - FINT *bas = envs->bas; - FINT i_sh = shls[0]; - FINT j_sh = shls[1]; - FINT i_l = envs->i_l; - FINT j_l = envs->j_l; - FINT i_kp = bas(KAPPA_OF, i_sh); - FINT j_kp = bas(KAPPA_OF, j_sh); - FINT i_ctr = envs->x_ctr[0]; - FINT j_ctr = envs->x_ctr[1]; - FINT di = _len_spinor(i_kp, i_l); - FINT dj = _len_spinor(j_kp, j_l); - FINT ni = dims[0]; - FINT nj = dims[1]; - size_t Ng = dims[2]; - FINT ofj = ni * dj; - FINT nfi = envs->nfi; - FINT nfj = envs->nfj; - FINT nf2i = nfi + nfi; - FINT nf2j = nfj + nfj; - FINT nf = envs->nf; - FINT ic, jc, grids_offset; - FINT bgrids, bgrids_di, bgrids_nf; - double *gc_x = gctr; - double *gc_y = gc_x + ngrids * nf * i_ctr * j_ctr; - double *gc_z = gc_y + ngrids * nf * i_ctr * j_ctr; - double *gc_1 = gc_z + ngrids * nf * i_ctr * j_ctr; - FINT buflen = GRID_BLKSIZE * di * nf2j; - double *tmp1R, *tmp1I, *tmp2R, *tmp2I; - MALLOC_ALIGN8_INSTACK(tmp1R, buflen); - MALLOC_ALIGN8_INSTACK(tmp1I, buflen); - MALLOC_ALIGN8_INSTACK(tmp2R, buflen); - MALLOC_ALIGN8_INSTACK(tmp2I, buflen); - double complex *pij; - - for (grids_offset = 0; grids_offset < ngrids; grids_offset += GRID_BLKSIZE) { - bgrids = MIN(ngrids - grids_offset, GRID_BLKSIZE); - bgrids_di = bgrids * di; - bgrids_nf = bgrids * nf; - for (jc = 0; jc < j_ctr; jc++) { - for (ic = 0; ic < i_ctr; ic++) { - a_bra1_cart2spinor_si(tmp1R, tmp1I, gc_x, gc_y, gc_z, gc_1, bgrids, nfj, i_kp, i_l); - a_iket_cart2spinor(tmp2R, tmp2I, tmp1R, tmp1I, bgrids_di, j_kp, j_l); - pij = out + Ng * (ofj * jc + di * ic) + grids_offset; - zcopy_grids_ij(pij, tmp2R, tmp2I, Ng, ni, nj, bgrids, di, dj); - gc_x += bgrids_nf; - gc_y += bgrids_nf; - gc_z += bgrids_nf; - gc_1 += bgrids_nf; - } } - } -} - -void c2s_sph_2e1(double *out, double *gctr, FINT *dims, - CINTEnvVars *envs, double *cache) -{ - FINT i_l = envs->i_l; - FINT j_l = envs->j_l; - FINT k_l = envs->k_l; - FINT l_l = envs->l_l; - FINT i_ctr = envs->x_ctr[0]; - FINT j_ctr = envs->x_ctr[1]; - FINT k_ctr = envs->x_ctr[2]; - FINT l_ctr = envs->x_ctr[3]; - FINT di = i_l * 2 + 1; - FINT dj = j_l * 2 + 1; - FINT dk = k_l * 2 + 1; - FINT dl = l_l * 2 + 1; - FINT ni = dims[0]; - FINT nj = dims[1]; - FINT nk = dims[2]; - FINT nl = dims[3]; - FINT nfi = envs->nfi; - FINT nfk = envs->nfk; - FINT nfl = envs->nfl; - FINT nfik = nfi * nfk; - FINT nfikl = nfik * nfl; - FINT dlj = dl * dj; - FINT nf = envs->nf; - FINT ofj = ni * dj; - FINT ofk = ni * nj * dk; - FINT ofl = ni * nj * nk * dl; - FINT ic, jc, kc, lc; - FINT buflen = nfikl*dj; - double *buf1; - MALLOC_INSTACK(buf1, buflen*4); - double *buf2 = buf1 + buflen; - double *buf3 = buf2 + buflen; - double *buf4 = buf3 + buflen; - double *pout, *tmp1; - - for (lc = 0; lc < l_ctr; lc++) { - for (kc = 0; kc < k_ctr; kc++) { - for (jc = 0; jc < j_ctr; jc++) { - for (ic = 0; ic < i_ctr; ic++) { - tmp1 = (c2s_ket_sph[j_l])(buf1, gctr, nfikl, nfikl, j_l); - tmp1 = sph2e_inner(buf2, tmp1, l_l, nfik, dj, nfik*dl, nfikl); - tmp1 = sph2e_inner(buf3, tmp1, k_l, nfi, dlj, nfi*dk, nfik); - - tmp1 = (c2s_bra_sph[i_l])(buf4, dk*dlj, tmp1, i_l); - - pout = out + ofl * lc + ofk * kc + ofj * jc + di * ic; - dcopy_iklj(pout, tmp1, ni, nj, nk, nl, di, dj, dk, dl); - gctr += nf; - } } } } -} - -void c2s_sf_2e1(double *opij, double *gctr, FINT *dims, - CINTEnvVars *envs, double *cache) -{ - FINT *shls = envs->shls; - FINT *bas = envs->bas; - FINT i_sh = shls[0]; - FINT j_sh = shls[1]; - FINT i_l = envs->i_l; - FINT j_l = envs->j_l; - FINT i_kp = bas(KAPPA_OF, i_sh); - FINT j_kp = bas(KAPPA_OF, j_sh); - FINT i_ctr = envs->x_ctr[0]; - FINT j_ctr = envs->x_ctr[1]; - FINT k_ctr = envs->x_ctr[2]; - FINT l_ctr = envs->x_ctr[3]; - FINT di = _len_spinor(i_kp, i_l); - FINT dj = _len_spinor(j_kp, j_l); - FINT nfj = envs->nfj; - FINT nfk = envs->nfk; - FINT nfl = envs->nfl; - FINT nf2j = nfj + nfj; - FINT nf = envs->nf; - FINT no = di * nfk * nfl * dj; - FINT d_i = di * nfk * nfl; - FINT d_j = nfk * nfl * nfj; - FINT i; - FINT buflen = di * nfk * nfl * nf2j; - double *tmp1R, *tmp1I; - MALLOC_INSTACK(tmp1R, buflen); - MALLOC_INSTACK(tmp1I, buflen); - - for (i = 0; i < i_ctr * j_ctr * k_ctr * l_ctr; i++) { - a_bra_cart2spinor_sf(tmp1R, tmp1I, NULL, NULL, NULL, gctr, d_j, i_kp, i_l); - a_ket_cart2spinor(opij, opij+no, tmp1R, tmp1I, d_i, j_kp, j_l); - gctr += nf; - opij += no * OF_CMPLX; - } -} - -void c2s_sf_2e1i(double *opij, double *gctr, FINT *dims, - CINTEnvVars *envs, double *cache) -{ - FINT *shls = envs->shls; - FINT *bas = envs->bas; - FINT i_sh = shls[0]; - FINT j_sh = shls[1]; - FINT i_l = envs->i_l; - FINT j_l = envs->j_l; - FINT i_kp = bas(KAPPA_OF, i_sh); - FINT j_kp = bas(KAPPA_OF, j_sh); - FINT i_ctr = envs->x_ctr[0]; - FINT j_ctr = envs->x_ctr[1]; - FINT k_ctr = envs->x_ctr[2]; - FINT l_ctr = envs->x_ctr[3]; - FINT di = _len_spinor(i_kp, i_l); - FINT dj = _len_spinor(j_kp, j_l); - FINT nfj = envs->nfj; - FINT nfk = envs->nfk; - FINT nfl = envs->nfl; - FINT nf2j = nfj + nfj; - FINT nf = envs->nf; - FINT no = di * nfk * nfl * dj; - FINT d_i = di * nfk * nfl; - FINT d_j = nfk * nfl * nfj; - FINT i; - FINT len1 = di * nfk * nfl * nf2j; - double *tmp1R, *tmp1I; - MALLOC_INSTACK(tmp1R, len1); - MALLOC_INSTACK(tmp1I, len1); - - for (i = 0; i < i_ctr * j_ctr * k_ctr * l_ctr; i++) { - a_bra_cart2spinor_sf(tmp1R, tmp1I, NULL, NULL, NULL, gctr, d_j, i_kp, i_l); - a_iket_cart2spinor(opij, opij+no, tmp1R, tmp1I, d_i, j_kp, j_l); - gctr += nf; - opij += no * OF_CMPLX; - } -} - -void c2s_sf_2e2(double complex *fijkl, double *opij, FINT *dims, - CINTEnvVars *envs, double *cache) -{ - FINT *shls = envs->shls; - FINT *bas = envs->bas; - FINT i_sh = shls[0]; - FINT j_sh = shls[1]; - FINT k_sh = shls[2]; - FINT l_sh = shls[3]; - FINT i_l = envs->i_l; - FINT j_l = envs->j_l; - FINT k_l = envs->k_l; - FINT l_l = envs->l_l; - FINT i_kp = bas(KAPPA_OF, i_sh); - FINT j_kp = bas(KAPPA_OF, j_sh); - FINT k_kp = bas(KAPPA_OF, k_sh); - FINT l_kp = bas(KAPPA_OF, l_sh); - FINT i_ctr = envs->x_ctr[0]; - FINT j_ctr = envs->x_ctr[1]; - FINT k_ctr = envs->x_ctr[2]; - FINT l_ctr = envs->x_ctr[3]; - FINT di = _len_spinor(i_kp, i_l); - FINT dj = _len_spinor(j_kp, j_l); - FINT dk = _len_spinor(k_kp, k_l); - FINT dl = _len_spinor(l_kp, l_l); - FINT ni = dims[0]; - FINT nj = dims[1]; - FINT nk = dims[2]; - FINT nl = dims[3]; - FINT nfk = envs->nfk; - FINT nfl = envs->nfl; - FINT nf2k = nfk + nfk; - FINT nf2l = nfl + nfl; - FINT nop = di * nfk * nfl * dj; - FINT ofj = ni * dj; - FINT ofk = ni * nj * dk; - FINT ofl = ni * nj * nk * dl; - FINT ic, jc, kc, lc; - FINT len1 = di * dk * nf2l * dj; - FINT len2 = di * dk * dl * dj; - double *tmp1R, *tmp1I, *tmp2R, *tmp2I; - MALLOC_INSTACK(tmp1R, len1); - MALLOC_INSTACK(tmp1I, len1); - MALLOC_INSTACK(tmp2R, len2); - MALLOC_INSTACK(tmp2I, len2); - double complex *pfijkl; - - for (lc = 0; lc < l_ctr; lc++) { - for (kc = 0; kc < k_ctr; kc++) { - for (jc = 0; jc < j_ctr; jc++) { - for (ic = 0; ic < i_ctr; ic++) { - a_bra1_cart2spinor_zf(tmp1R, tmp1I, NULL, NULL, NULL, opij, di, nfl*dj, k_kp, k_l); - a_ket1_cart2spinor(tmp2R, tmp2I, tmp1R, tmp1I, di*dk, dj, l_kp, l_l); - pfijkl = fijkl + (ofl * lc + ofk * kc + ofj * jc + di * ic); - zcopy_iklj(pfijkl, tmp2R, tmp2I, ni, nj, nk, nl, di, dj, dk, dl); - opij += nop * OF_CMPLX; - } } } } -} -void c2s_sf_2e2i(double complex *fijkl, double *opij, FINT *dims, - CINTEnvVars *envs, double *cache) -{ - FINT *shls = envs->shls; - FINT *bas = envs->bas; - FINT i_sh = shls[0]; - FINT j_sh = shls[1]; - FINT k_sh = shls[2]; - FINT l_sh = shls[3]; - FINT i_l = envs->i_l; - FINT j_l = envs->j_l; - FINT k_l = envs->k_l; - FINT l_l = envs->l_l; - FINT i_kp = bas(KAPPA_OF, i_sh); - FINT j_kp = bas(KAPPA_OF, j_sh); - FINT k_kp = bas(KAPPA_OF, k_sh); - FINT l_kp = bas(KAPPA_OF, l_sh); - FINT i_ctr = envs->x_ctr[0]; - FINT j_ctr = envs->x_ctr[1]; - FINT k_ctr = envs->x_ctr[2]; - FINT l_ctr = envs->x_ctr[3]; - FINT di = _len_spinor(i_kp, i_l); - FINT dj = _len_spinor(j_kp, j_l); - FINT dk = _len_spinor(k_kp, k_l); - FINT dl = _len_spinor(l_kp, l_l); - FINT ni = dims[0]; - FINT nj = dims[1]; - FINT nk = dims[2]; - FINT nl = dims[3]; - FINT nfk = envs->nfk; - FINT nfl = envs->nfl; - FINT nf2k = nfk + nfk; - FINT nf2l = nfl + nfl; - FINT nop = di * nfk * nfl * dj; - FINT ofj = ni * dj; - FINT ofk = ni * nj * dk; - FINT ofl = ni * nj * nk * dl; - FINT ic, jc, kc, lc; - FINT len2 = di * dk * dl * dj; - FINT len1 = di * dk * nf2l * dj; - double *tmp1R, *tmp1I, *tmp2R, *tmp2I; - MALLOC_INSTACK(tmp1R, len1); - MALLOC_INSTACK(tmp1I, len1); - MALLOC_INSTACK(tmp2R, len2); - MALLOC_INSTACK(tmp2I, len2); - double complex *pfijkl; - - for (lc = 0; lc < l_ctr; lc++) { - for (kc = 0; kc < k_ctr; kc++) { - for (jc = 0; jc < j_ctr; jc++) { - for (ic = 0; ic < i_ctr; ic++) { - a_bra1_cart2spinor_zf(tmp1R, tmp1I, NULL, NULL, NULL, opij, di, nfl*dj, k_kp, k_l); - a_iket1_cart2spinor(tmp2R, tmp2I, tmp1R, tmp1I, di*dk, dj, l_kp, l_l); - pfijkl = fijkl + (ofl * lc + ofk * kc + ofj * jc + di * ic); - zcopy_iklj(pfijkl, tmp2R, tmp2I, ni, nj, nk, nl, di, dj, dk, dl); - opij += nop * OF_CMPLX; - } } } } -} - -void c2s_si_2e1(double *opij, double *gctr, FINT *dims, - CINTEnvVars *envs, double *cache) -{ - FINT *shls = envs->shls; - FINT *bas = envs->bas; - FINT i_sh = shls[0]; - FINT j_sh = shls[1]; - FINT i_l = envs->i_l; - FINT j_l = envs->j_l; - FINT i_kp = bas(KAPPA_OF, i_sh); - FINT j_kp = bas(KAPPA_OF, j_sh); - FINT i_ctr = envs->x_ctr[0]; - FINT j_ctr = envs->x_ctr[1]; - FINT k_ctr = envs->x_ctr[2]; - FINT l_ctr = envs->x_ctr[3]; - FINT di = _len_spinor(i_kp, i_l); - FINT dj = _len_spinor(j_kp, j_l); - FINT nfi = envs->nfi; - FINT nfj = envs->nfj; - FINT nfk = envs->nfk; - FINT nfl = envs->nfl; - FINT nf2i = nfi + nfi; - FINT nf2j = nfj + nfj; - FINT nf = envs->nf; - FINT no = di * nfk * nfl * dj; - FINT d_i = di * nfk * nfl; - FINT d_j = nfk * nfl * nfj; - FINT i; - double *gc_x = gctr; - double *gc_y = gc_x + nf * i_ctr * j_ctr * k_ctr * l_ctr; - double *gc_z = gc_y + nf * i_ctr * j_ctr * k_ctr * l_ctr; - double *gc_1 = gc_z + nf * i_ctr * j_ctr * k_ctr * l_ctr; - FINT len1 = di * nfk * nfl * nf2j; - double *tmp1R, *tmp1I; - MALLOC_INSTACK(tmp1R, len1); - MALLOC_INSTACK(tmp1I, len1); - - for (i = 0; i < i_ctr * j_ctr * k_ctr * l_ctr; i++) { - a_bra_cart2spinor_si(tmp1R, tmp1I, gc_x, gc_y, gc_z, gc_1, d_j, i_kp, i_l); - a_ket_cart2spinor(opij, opij+no, tmp1R, tmp1I, d_i, j_kp, j_l); - gc_x += nf; - gc_y += nf; - gc_z += nf; - gc_1 += nf; - opij += no * OF_CMPLX; - } -} -void c2s_si_2e1i(double *opij, double *gctr, FINT *dims, - CINTEnvVars *envs, double *cache) -{ - FINT *shls = envs->shls; - FINT *bas = envs->bas; - FINT i_sh = shls[0]; - FINT j_sh = shls[1]; - FINT i_l = envs->i_l; - FINT j_l = envs->j_l; - FINT i_kp = bas(KAPPA_OF, i_sh); - FINT j_kp = bas(KAPPA_OF, j_sh); - FINT i_ctr = envs->x_ctr[0]; - FINT j_ctr = envs->x_ctr[1]; - FINT k_ctr = envs->x_ctr[2]; - FINT l_ctr = envs->x_ctr[3]; - FINT di = _len_spinor(i_kp, i_l); - FINT dj = _len_spinor(j_kp, j_l); - FINT nfi = envs->nfi; - FINT nfj = envs->nfj; - FINT nfk = envs->nfk; - FINT nfl = envs->nfl; - FINT nf2i = nfi + nfi; - FINT nf2j = nfj + nfj; - FINT nf = envs->nf; - FINT no = di * nfk * nfl * dj; - FINT d_i = di * nfk * nfl; - FINT d_j = nfk * nfl * nfj; - FINT i; - double *gc_x = gctr; - double *gc_y = gc_x + nf * i_ctr * j_ctr * k_ctr * l_ctr; - double *gc_z = gc_y + nf * i_ctr * j_ctr * k_ctr * l_ctr; - double *gc_1 = gc_z + nf * i_ctr * j_ctr * k_ctr * l_ctr; - FINT len1 = di * nfk * nfl * nf2j; - double *tmp1R, *tmp1I; - MALLOC_INSTACK(tmp1R, len1); - MALLOC_INSTACK(tmp1I, len1); - - for (i = 0; i < i_ctr * j_ctr * k_ctr * l_ctr; i++) { - a_bra_cart2spinor_si(tmp1R, tmp1I, gc_x, gc_y, gc_z, gc_1, d_j, i_kp, i_l); - a_iket_cart2spinor(opij, opij+no, tmp1R, tmp1I, d_i, j_kp, j_l); - gc_x += nf; - gc_y += nf; - gc_z += nf; - gc_1 += nf; - opij += no * OF_CMPLX; - } -} - -void c2s_si_2e2(double complex *fijkl, double *opij, FINT *dims, - CINTEnvVars *envs, double *cache) -{ - FINT *shls = envs->shls; - FINT *bas = envs->bas; - FINT i_sh = shls[0]; - FINT j_sh = shls[1]; - FINT k_sh = shls[2]; - FINT l_sh = shls[3]; - FINT i_l = envs->i_l; - FINT j_l = envs->j_l; - FINT k_l = envs->k_l; - FINT l_l = envs->l_l; - FINT i_kp = bas(KAPPA_OF, i_sh); - FINT j_kp = bas(KAPPA_OF, j_sh); - FINT k_kp = bas(KAPPA_OF, k_sh); - FINT l_kp = bas(KAPPA_OF, l_sh); - FINT i_ctr = envs->x_ctr[0]; - FINT j_ctr = envs->x_ctr[1]; - FINT k_ctr = envs->x_ctr[2]; - FINT l_ctr = envs->x_ctr[3]; - FINT di = _len_spinor(i_kp, i_l); - FINT dj = _len_spinor(j_kp, j_l); - FINT dk = _len_spinor(k_kp, k_l); - FINT dl = _len_spinor(l_kp, l_l); - FINT ni = dims[0]; - FINT nj = dims[1]; - FINT nk = dims[2]; - FINT nl = dims[3]; - FINT nfk = envs->nfk; - FINT nfl = envs->nfl; - FINT nf2k = nfk + nfk; - FINT nf2l = nfl + nfl; - FINT nop = di * nfk * nfl * dj; - FINT ofj = ni * dj; - FINT ofk = ni * nj * dk; - FINT ofl = ni * nj * nk * dl; - FINT ic, jc, kc, lc; - double complex *pfijkl; - double *ox = opij; - double *oy = ox + nop * OF_CMPLX * i_ctr * j_ctr * k_ctr * l_ctr; - double *oz = oy + nop * OF_CMPLX * i_ctr * j_ctr * k_ctr * l_ctr; - double *o1 = oz + nop * OF_CMPLX * i_ctr * j_ctr * k_ctr * l_ctr; - FINT buflen = di * dk * nf2l * dj; - double *tmp1R, *tmp1I, *tmp2R, *tmp2I; - MALLOC_INSTACK(tmp1R, buflen); - MALLOC_INSTACK(tmp1I, buflen); - MALLOC_INSTACK(tmp2R, buflen); - MALLOC_INSTACK(tmp2I, buflen); - - for (lc = 0; lc < l_ctr; lc++) { - for (kc = 0; kc < k_ctr; kc++) { - for (jc = 0; jc < j_ctr; jc++) { - for (ic = 0; ic < i_ctr; ic++) { - a_bra1_cart2spinor_zi(tmp1R, tmp1I, ox, oy, oz, o1, di, nfl*dj, k_kp, k_l); - a_ket1_cart2spinor(tmp2R, tmp2I, tmp1R, tmp1I, di*dk, dj, l_kp, l_l); - pfijkl = fijkl + (ofl * lc + ofk * kc + ofj * jc + di * ic); - zcopy_iklj(pfijkl, tmp2R, tmp2I, ni, nj, nk, nl, di, dj, dk, dl); - ox += nop * OF_CMPLX; - oy += nop * OF_CMPLX; - oz += nop * OF_CMPLX; - o1 += nop * OF_CMPLX; - } } } } -} - -void c2s_si_2e2i(double complex *fijkl, double *opij, FINT *dims, - CINTEnvVars *envs, double *cache) -{ - FINT *shls = envs->shls; - FINT *bas = envs->bas; - FINT i_sh = shls[0]; - FINT j_sh = shls[1]; - FINT k_sh = shls[2]; - FINT l_sh = shls[3]; - FINT i_l = envs->i_l; - FINT j_l = envs->j_l; - FINT k_l = envs->k_l; - FINT l_l = envs->l_l; - FINT i_kp = bas(KAPPA_OF, i_sh); - FINT j_kp = bas(KAPPA_OF, j_sh); - FINT k_kp = bas(KAPPA_OF, k_sh); - FINT l_kp = bas(KAPPA_OF, l_sh); - FINT i_ctr = envs->x_ctr[0]; - FINT j_ctr = envs->x_ctr[1]; - FINT k_ctr = envs->x_ctr[2]; - FINT l_ctr = envs->x_ctr[3]; - FINT di = _len_spinor(i_kp, i_l); - FINT dj = _len_spinor(j_kp, j_l); - FINT dk = _len_spinor(k_kp, k_l); - FINT dl = _len_spinor(l_kp, l_l); - FINT ni = dims[0]; - FINT nj = dims[1]; - FINT nk = dims[2]; - FINT nl = dims[3]; - FINT nfk = envs->nfk; - FINT nfl = envs->nfl; - FINT nf2k = nfk + nfk; - FINT nf2l = nfl + nfl; - FINT nop = di * nfk * nfl * dj; - FINT ofj = ni * dj; - FINT ofk = ni * nj * dk; - FINT ofl = ni * nj * nk * dl; - FINT ic, jc, kc, lc; - double complex *pfijkl; - double *ox = opij; - double *oy = ox + nop * OF_CMPLX * i_ctr * j_ctr * k_ctr * l_ctr; - double *oz = oy + nop * OF_CMPLX * i_ctr * j_ctr * k_ctr * l_ctr; - double *o1 = oz + nop * OF_CMPLX * i_ctr * j_ctr * k_ctr * l_ctr; - FINT buflen = di * dk * nf2l * dj; - double *tmp1R, *tmp1I, *tmp2R, *tmp2I; - MALLOC_INSTACK(tmp2R, buflen); - MALLOC_INSTACK(tmp2I, buflen); - MALLOC_INSTACK(tmp1R, buflen); - MALLOC_INSTACK(tmp1I, buflen); - - for (lc = 0; lc < l_ctr; lc++) { - for (kc = 0; kc < k_ctr; kc++) { - for (jc = 0; jc < j_ctr; jc++) { - for (ic = 0; ic < i_ctr; ic++) { - a_bra1_cart2spinor_zi(tmp1R, tmp1I, ox, oy, oz, o1, di, nfl*dj, k_kp, k_l); - a_iket1_cart2spinor(tmp2R, tmp2I, tmp1R, tmp1I, di*dk, dj, l_kp, l_l); - pfijkl = fijkl + (ofl * lc + ofk * kc + ofj * jc + di * ic); - zcopy_iklj(pfijkl, tmp2R, tmp2I, ni, nj, nk, nl, di, dj, dk, dl); - ox += nop * OF_CMPLX; - oy += nop * OF_CMPLX; - oz += nop * OF_CMPLX; - o1 += nop * OF_CMPLX; - } } } } -} - -void c2s_cart_1e(double *opij, double *gctr, FINT *dims, - CINTEnvVars *envs, double *cache) -{ - FINT i_ctr = envs->x_ctr[0]; - FINT j_ctr = envs->x_ctr[1]; - FINT nfi = envs->nfi; - FINT nfj = envs->nfj; - FINT nf = envs->nf; - FINT ni = dims[0]; - FINT nj = dims[1]; - FINT ofj = ni * nfj; - FINT ic, jc; - double *popij; - - for (jc = 0; jc < j_ctr; jc++) { - for (ic = 0; ic < i_ctr; ic++) { - popij = opij + ofj * jc + nfi * ic; - dcopy_ij(popij, gctr, ni, nj, nfi, nfj); - gctr += nf; - } } -} - -void c2s_cart_2e1(double *fijkl, double *gctr, FINT *dims, CINTEnvVars *envs, - double *cache) -{ - FINT i_ctr = envs->x_ctr[0]; - FINT j_ctr = envs->x_ctr[1]; - FINT k_ctr = envs->x_ctr[2]; - FINT l_ctr = envs->x_ctr[3]; - FINT nfi = envs->nfi; - FINT nfj = envs->nfj; - FINT nfk = envs->nfk; - FINT nfl = envs->nfl; - FINT nf = envs->nf; - FINT ni = dims[0]; - FINT nj = dims[1]; - FINT nk = dims[2]; - FINT nl = dims[3]; - FINT ofj = ni * nfj; - FINT ofk = ni * nj * nfk; - FINT ofl = ni * nj * nk * nfl; - FINT ic, jc, kc, lc; - double *pfijkl; - - for (lc = 0; lc < l_ctr; lc++) { - for (kc = 0; kc < k_ctr; kc++) { - for (jc = 0; jc < j_ctr; jc++) { - for (ic = 0; ic < i_ctr; ic++) { - pfijkl = fijkl + ofl * lc + ofk * kc + ofj * jc + nfi * ic; - dcopy_iklj(pfijkl, gctr, ni, nj, nk, nl, nfi, nfj, nfk, nfl); - gctr += nf; - } } } } -} -void c2s_cart_2e2() {}; - -void c2s_sph_3c2e1(double *bufijk, double *gctr, FINT *dims, - CINTEnvVars *envs, double *cache) -{ - FINT i_l = envs->i_l; - FINT j_l = envs->j_l; - FINT k_l = envs->k_l; - FINT i_ctr = envs->x_ctr[0]; - FINT j_ctr = envs->x_ctr[1]; - FINT k_ctr = envs->x_ctr[2]; - FINT di = i_l * 2 + 1; - FINT dj = j_l * 2 + 1; - FINT dk = k_l * 2 + 1; - FINT ni = dims[0]; - FINT nj = dims[1]; - FINT nk = dims[2]; - FINT nfi = envs->nfi; - FINT nfk = envs->nfk; - FINT nf = envs->nf; - FINT nfik = nfi * nfk; - FINT ofj = ni * dj; - FINT ofk = ni * nj * dk; - FINT ic, jc, kc; - FINT buflen = nfi*nfk*dj; - double *buf1; - MALLOC_INSTACK(buf1, buflen*3); - double *buf2 = buf1 + buflen; - double *buf3 = buf2 + buflen; - double *pijk; - double *tmp1; - - for (kc = 0; kc < k_ctr; kc++) { - for (jc = 0; jc < j_ctr; jc++) { - for (ic = 0; ic < i_ctr; ic++) { - tmp1 = (c2s_ket_sph[j_l])(buf1, gctr, nfik, nfik, j_l); - tmp1 = sph2e_inner(buf2, tmp1, k_l, nfi, dj, nfi*dk, nfik); - tmp1 = (c2s_bra_sph[i_l])(buf3, dk*dj, tmp1, i_l); - pijk = bufijk + ofk * kc + ofj * jc + di * ic; - dcopy_iklj(pijk, tmp1, ni, nj, nk, 1, di, dj, dk, 1); - gctr += nf; - } } } -} - -void c2s_cart_3c2e1(double *bufijk, double *gctr, FINT *dims, - CINTEnvVars *envs, double *cache) -{ - FINT i_ctr = envs->x_ctr[0]; - FINT j_ctr = envs->x_ctr[1]; - FINT k_ctr = envs->x_ctr[2]; - FINT nfi = envs->nfi; - FINT nfj = envs->nfj; - FINT nfk = envs->nfk; - FINT ni = dims[0]; - FINT nj = dims[1]; - FINT nk = dims[2]; - FINT nf = envs->nf; - FINT ofj = ni * nfj; - FINT ofk = ni * nj * nfk; - FINT ic, jc, kc; - double *pijk; - - for (kc = 0; kc < k_ctr; kc++) { - for (jc = 0; jc < j_ctr; jc++) { - for (ic = 0; ic < i_ctr; ic++) { - pijk = bufijk + ofk * kc + ofj * jc + nfi * ic; - dcopy_iklj(pijk, gctr, ni, nj, nk, 1, nfi, nfj, nfk, 1); - gctr += nf; - } } } -} - -void c2s_sph_3c2e1_ssc(double *bufijk, double *gctr, FINT *dims, - CINTEnvVars *envs, double *cache) -{ - FINT i_l = envs->i_l; - FINT j_l = envs->j_l; - FINT i_ctr = envs->x_ctr[0]; - FINT j_ctr = envs->x_ctr[1]; - FINT k_ctr = envs->x_ctr[2]; - FINT di = i_l * 2 + 1; - FINT dj = j_l * 2 + 1; - FINT nfi = envs->nfi; - FINT nfk = envs->nfk; - FINT ni = di * i_ctr; - FINT nj = dj * j_ctr; - FINT nk = nfk * k_ctr; - FINT nf = envs->nf; - FINT nfik = nfi * nfk; - FINT ofj = ni * dj; - FINT ofk = ni * nj * nfk; - FINT ic, jc, kc; - FINT buflen = nfi*nfk*dj; - double *buf1, *buf2; - MALLOC_INSTACK(buf1, buflen); - MALLOC_INSTACK(buf2, buflen); - double *pijk; - double *tmp1; - - for (kc = 0; kc < k_ctr; kc++) { - for (jc = 0; jc < j_ctr; jc++) { - for (ic = 0; ic < i_ctr; ic++) { - tmp1 = (c2s_ket_sph[j_l])(buf1, gctr, nfik, nfik, j_l); - tmp1 = (c2s_bra_sph[i_l])(buf2, nfk*dj, tmp1, i_l); - pijk = bufijk + ofk * kc + ofj * jc + nfi * ic; - dcopy_iklj(pijk, tmp1, ni, nj, nk, 1, di, dj, nfk, 1); - gctr += nf; - } } } -} - -void c2s_sf_3c2e1(double complex *opijk, double *gctr, FINT *dims, - CINTEnvVars *envs, double *cache) -{ - FINT *shls = envs->shls; - FINT *bas = envs->bas; - FINT i_sh = shls[0]; - FINT j_sh = shls[1]; - FINT i_l = envs->i_l; - FINT j_l = envs->j_l; - FINT k_l = envs->k_l; - FINT i_kp = bas(KAPPA_OF, i_sh); - FINT j_kp = bas(KAPPA_OF, j_sh); - FINT i_ctr = envs->x_ctr[0]; - FINT j_ctr = envs->x_ctr[1]; - FINT k_ctr = envs->x_ctr[2]; - FINT di = _len_spinor(i_kp, i_l); - FINT dj = _len_spinor(j_kp, j_l); - FINT dk = k_l * 2 + 1; - FINT nfi = envs->nfi; - FINT nfj = envs->nfj; - FINT nfk = envs->nfk; - FINT nf2j = nfj + nfj; - FINT nf = envs->nf; - FINT nfik = nfi * nfk; - FINT ni = dims[0]; - FINT nj = dims[1]; - FINT nk = dims[2]; - FINT ofj = ni * dj; - FINT ofk = ni * nj * dk; - FINT ic, jc, kc; - FINT buflen = nfi*dk*nfj; - double *buf, *pbuf; - MALLOC_INSTACK(buf, buflen); - FINT len1 = di * dk * nf2j; - FINT len2 = di * dk * dj; - double *tmp1R, *tmp1I, *tmp2R, *tmp2I; - MALLOC_INSTACK(tmp1R, len1); - MALLOC_INSTACK(tmp1I, len1); - MALLOC_INSTACK(tmp2R, len2); - MALLOC_INSTACK(tmp2I, len2); - double complex *pijk; - - for (kc = 0; kc < k_ctr; kc++) { - for (jc = 0; jc < j_ctr; jc++) { - for (ic = 0; ic < i_ctr; ic++) { - pbuf = sph2e_inner(buf, gctr, k_l, nfi, nfj, nfi*dk, nfik); - a_bra_cart2spinor_sf(tmp1R, tmp1I, NULL, NULL, NULL, pbuf, dk*nfj, i_kp, i_l); - a_ket_cart2spinor(tmp2R, tmp2I, tmp1R, tmp1I, di*dk, j_kp, j_l); - pijk = opijk + ofk * kc + ofj * jc + di * ic; - zcopy_iklj(pijk, tmp2R, tmp2I, ni, nj, nk, 1, di, dj, dk, 1); - gctr += nf; - } } } -} -void c2s_sf_3c2e1i(double complex *opijk, double *gctr, FINT *dims, - CINTEnvVars *envs, double *cache) -{ - FINT *shls = envs->shls; - FINT *bas = envs->bas; - FINT i_sh = shls[0]; - FINT j_sh = shls[1]; - FINT i_l = envs->i_l; - FINT j_l = envs->j_l; - FINT k_l = envs->k_l; - FINT i_kp = bas(KAPPA_OF, i_sh); - FINT j_kp = bas(KAPPA_OF, j_sh); - FINT i_ctr = envs->x_ctr[0]; - FINT j_ctr = envs->x_ctr[1]; - FINT k_ctr = envs->x_ctr[2]; - FINT di = _len_spinor(i_kp, i_l); - FINT dj = _len_spinor(j_kp, j_l); - FINT dk = k_l * 2 + 1; - FINT nfi = envs->nfi; - FINT nfj = envs->nfj; - FINT nfk = envs->nfk; - FINT nf2j = nfj + nfj; - FINT nf = envs->nf; - FINT nfik = nfi * nfk; - FINT ni = dims[0]; - FINT nj = dims[1]; - FINT nk = dims[2]; - FINT ofj = ni * dj; - FINT ofk = ni * nj * dk; - FINT d_i = di * dk; - FINT d_j = dk * nfj; - FINT ic, jc, kc; - FINT buflen = nfi*dk*nfj; - double *buf, *pbuf; - MALLOC_INSTACK(buf, buflen); - FINT len1 = di*dk*nf2j; - FINT len2 = di*dk*dj; - double *tmp1R, *tmp1I, *tmp2R, *tmp2I; - MALLOC_INSTACK(tmp1R, len1); - MALLOC_INSTACK(tmp1I, len1); - MALLOC_INSTACK(tmp2R, len2); - MALLOC_INSTACK(tmp2I, len2); - double complex *pijk; - - for (kc = 0; kc < k_ctr; kc++) { - for (jc = 0; jc < j_ctr; jc++) { - for (ic = 0; ic < i_ctr; ic++) { - pbuf = sph2e_inner(buf, gctr, k_l, nfi, nfj, nfi*dk, nfik); - a_bra_cart2spinor_sf(tmp1R, tmp1I, NULL, NULL, NULL, pbuf, dk*nfj, i_kp, i_l); - a_iket_cart2spinor(tmp2R, tmp2I, tmp1R, tmp1I, di*dk, j_kp, j_l); - pijk = opijk + ofk * kc + ofj * jc + di * ic; - zcopy_iklj(pijk, tmp2R, tmp2I, ni, nj, nk, 1, di, dj, dk, 1); - gctr += nf; - } } } -} -void c2s_si_3c2e1(double complex *opijk, double *gctr, FINT *dims, - CINTEnvVars *envs, double *cache) -{ - FINT *shls = envs->shls; - FINT *bas = envs->bas; - FINT i_sh = shls[0]; - FINT j_sh = shls[1]; - FINT i_l = envs->i_l; - FINT j_l = envs->j_l; - FINT k_l = envs->k_l; - FINT i_kp = bas(KAPPA_OF, i_sh); - FINT j_kp = bas(KAPPA_OF, j_sh); - FINT i_ctr = envs->x_ctr[0]; - FINT j_ctr = envs->x_ctr[1]; - FINT k_ctr = envs->x_ctr[2]; - FINT di = _len_spinor(i_kp, i_l); - FINT dj = _len_spinor(j_kp, j_l); - FINT dk = k_l * 2 + 1; - FINT nfi = envs->nfi; - FINT nfj = envs->nfj; - FINT nfk = envs->nfk; - FINT nf2i = nfi + nfi; - FINT nf2j = nfj + nfj; - FINT nf = envs->nf; - FINT nfik = nfi * nfk; - FINT nfijdk = nfi * nfj * dk; - FINT ni = dims[0]; - FINT nj = dims[1]; - FINT nk = dims[2]; - FINT ofj = ni * dj; - FINT ofk = ni * nj * dk; - FINT d_i = di * dk; - FINT d_j = dk * nf2j; - FINT ic, jc, kc; - double *gc_x = gctr; - double *gc_y = gc_x + nf * i_ctr * j_ctr * k_ctr; - double *gc_z = gc_y + nf * i_ctr * j_ctr * k_ctr; - double *gc_1 = gc_z + nf * i_ctr * j_ctr * k_ctr; - FINT buflen = nfi*dk*nfj; - double *bufx; - MALLOC_INSTACK(bufx, buflen*4); - double *bufy = bufx + buflen; - double *bufz = bufy + buflen; - double *buf1 = bufz + buflen; - double *pgx, *pgy, *pgz, *pg1; - FINT len1 = di * dk * nf2j; - FINT len2 = di * dk * dj; - double *tmp1R, *tmp1I, *tmp2R, *tmp2I; - MALLOC_INSTACK(tmp1R, len1); - MALLOC_INSTACK(tmp1I, len1); - MALLOC_INSTACK(tmp2R, len2); - MALLOC_INSTACK(tmp2I, len2); - double complex *pijk; - - for (kc = 0; kc < k_ctr; kc++) { - for (jc = 0; jc < j_ctr; jc++) { - for (ic = 0; ic < i_ctr; ic++) { - pgx = sph2e_inner(bufx, gc_x, k_l, nfi, nfj, nfi*dk, nfik); - pgy = sph2e_inner(bufy, gc_y, k_l, nfi, nfj, nfi*dk, nfik); - pgz = sph2e_inner(bufz, gc_z, k_l, nfi, nfj, nfi*dk, nfik); - pg1 = sph2e_inner(buf1, gc_1, k_l, nfi, nfj, nfi*dk, nfik); - a_bra_cart2spinor_si(tmp1R, tmp1I, pgx, pgy, pgz, pg1, dk*nfj, i_kp, i_l); - a_ket_cart2spinor(tmp2R, tmp2I, tmp1R, tmp1I, di*dk, j_kp, j_l); - pijk = opijk + ofk * kc + ofj * jc + di * ic; - zcopy_iklj(pijk, tmp2R, tmp2I, ni, nj, nk, 1, di, dj, dk, 1); - gc_x += nf; - gc_y += nf; - gc_z += nf; - gc_1 += nf; - } } } -} - -void c2s_si_3c2e1i(double complex *opijk, double *gctr, FINT *dims, - CINTEnvVars *envs, double *cache) -{ - FINT *shls = envs->shls; - FINT *bas = envs->bas; - FINT i_sh = shls[0]; - FINT j_sh = shls[1]; - FINT i_l = envs->i_l; - FINT j_l = envs->j_l; - FINT k_l = envs->k_l; - FINT i_kp = bas(KAPPA_OF, i_sh); - FINT j_kp = bas(KAPPA_OF, j_sh); - FINT i_ctr = envs->x_ctr[0]; - FINT j_ctr = envs->x_ctr[1]; - FINT k_ctr = envs->x_ctr[2]; - FINT di = _len_spinor(i_kp, i_l); - FINT dj = _len_spinor(j_kp, j_l); - FINT dk = k_l * 2 + 1; - FINT nfi = envs->nfi; - FINT nfj = envs->nfj; - FINT nfk = envs->nfk; - FINT nf2i = nfi + nfi; - FINT nf2j = nfj + nfj; - FINT nf = envs->nf; - FINT nfik = nfi * nfk; - FINT nfijdk = nfi * nfj * dk; - FINT ni = dims[0]; - FINT nj = dims[1]; - FINT nk = dims[2]; - FINT ofj = ni * dj; - FINT ofk = ni * nj * dk; - FINT ic, jc, kc; - double *gc_x = gctr; - double *gc_y = gc_x + nf * i_ctr * j_ctr * k_ctr; - double *gc_z = gc_y + nf * i_ctr * j_ctr * k_ctr; - double *gc_1 = gc_z + nf * i_ctr * j_ctr * k_ctr; - double *bufx; - FINT buflen = nfi*dk*nfj; - MALLOC_INSTACK(bufx, buflen*4); - double *bufy = bufx + buflen; - double *bufz = bufy + buflen; - double *buf1 = bufz + buflen; - double *pgx, *pgy, *pgz, *pg1; - FINT len1 = di * dk * nf2j; - FINT len2 = di * dk * dj; - double *tmp1R, *tmp1I, *tmp2R, *tmp2I; - MALLOC_INSTACK(tmp1R, len1); - MALLOC_INSTACK(tmp1I, len1); - MALLOC_INSTACK(tmp2R, len2); - MALLOC_INSTACK(tmp2I, len2); - double complex *pijk; - - for (kc = 0; kc < k_ctr; kc++) { - for (jc = 0; jc < j_ctr; jc++) { - for (ic = 0; ic < i_ctr; ic++) { - pgx = sph2e_inner(bufx, gc_x, k_l, nfi, nfj, nfi*dk, nfik); - pgy = sph2e_inner(bufy, gc_y, k_l, nfi, nfj, nfi*dk, nfik); - pgz = sph2e_inner(bufz, gc_z, k_l, nfi, nfj, nfi*dk, nfik); - pg1 = sph2e_inner(buf1, gc_1, k_l, nfi, nfj, nfi*dk, nfik); - a_bra_cart2spinor_si(tmp1R, tmp1I, pgx, pgy, pgz, pg1, dk*nfj, i_kp, i_l); - a_iket_cart2spinor(tmp2R, tmp2I, tmp1R, tmp1I, di*dk, j_kp, j_l); - pijk = opijk + ofk * kc + ofj * jc + di * ic; - zcopy_iklj(pijk, tmp2R, tmp2I, ni, nj, nk, 1, di, dj, dk, 1); - gc_x += nf; - gc_y += nf; - gc_z += nf; - gc_1 += nf; - } } } -} - -void c2s_sf_3c2e1_ssc(double complex *opijk, double *gctr, FINT *dims, - CINTEnvVars *envs, double *cache) -{ - FINT *shls = envs->shls; - FINT *bas = envs->bas; - FINT i_sh = shls[0]; - FINT j_sh = shls[1]; - FINT i_l = envs->i_l; - FINT j_l = envs->j_l; - FINT i_kp = bas(KAPPA_OF, i_sh); - FINT j_kp = bas(KAPPA_OF, j_sh); - FINT i_ctr = envs->x_ctr[0]; - FINT j_ctr = envs->x_ctr[1]; - FINT k_ctr = envs->x_ctr[2]; - FINT di = _len_spinor(i_kp, i_l); - FINT dj = _len_spinor(j_kp, j_l); - FINT nfj = envs->nfj; - FINT nfk = envs->nfk; - FINT nf2j = nfj + nfj; - FINT nf = envs->nf; - FINT ni = dims[0]; - FINT nj = dims[1]; - FINT nk = dims[2]; - FINT ofj = ni * dj; - FINT ofk = ni * nj * nfk; - FINT ic, jc, kc; - FINT len1 = di*nfk*nf2j; - FINT len2 = di*nfk*dj; - double *tmp1R, *tmp1I, *tmp2R, *tmp2I; - MALLOC_INSTACK(tmp1R, len1); - MALLOC_INSTACK(tmp1I, len1); - MALLOC_INSTACK(tmp2R, len2); - MALLOC_INSTACK(tmp2I, len2); - double complex *pijk; - - for (kc = 0; kc < k_ctr; kc++) { - for (jc = 0; jc < j_ctr; jc++) { - for (ic = 0; ic < i_ctr; ic++) { - a_bra_cart2spinor_sf(tmp1R, tmp1I, NULL, NULL, NULL, gctr, nfk*nfj, i_kp, i_l); - a_ket_cart2spinor(tmp2R, tmp2I, tmp1R, tmp1I, di*nfk, j_kp, j_l); - pijk = opijk + ofk * kc + ofj * jc + di * ic; - zcopy_iklj(pijk, tmp2R, tmp2I, ni, nj, nk, 1, di, dj, nfk, 1); - gctr += nf; - } } } -} - -void c2s_sf_3c2e1i_ssc(double complex *opijk, double *gctr, FINT *dims, - CINTEnvVars *envs, double *cache) -{ - FINT *shls = envs->shls; - FINT *bas = envs->bas; - FINT i_sh = shls[0]; - FINT j_sh = shls[1]; - FINT i_l = envs->i_l; - FINT j_l = envs->j_l; - FINT i_kp = bas(KAPPA_OF, i_sh); - FINT j_kp = bas(KAPPA_OF, j_sh); - FINT i_ctr = envs->x_ctr[0]; - FINT j_ctr = envs->x_ctr[1]; - FINT k_ctr = envs->x_ctr[2]; - FINT di = _len_spinor(i_kp, i_l); - FINT dj = _len_spinor(j_kp, j_l); - FINT nfj = envs->nfj; - FINT nfk = envs->nfk; - FINT nf2j = nfj + nfj; - FINT nf = envs->nf; - FINT ni = dims[0]; - FINT nj = dims[1]; - FINT nk = dims[2]; - FINT ofj = ni * dj; - FINT ofk = ni * nj * nfk; - FINT ic, jc, kc; - FINT len1 = di*nfk*nf2j; - FINT len2 = di*nfk*dj; - double *tmp1R, *tmp1I, *tmp2R, *tmp2I; - MALLOC_INSTACK(tmp1R, len1); - MALLOC_INSTACK(tmp1I, len1); - MALLOC_INSTACK(tmp2R, len2); - MALLOC_INSTACK(tmp2I, len2); - double complex *pijk; - - for (kc = 0; kc < k_ctr; kc++) { - for (jc = 0; jc < j_ctr; jc++) { - for (ic = 0; ic < i_ctr; ic++) { - a_bra_cart2spinor_sf(tmp1R, tmp1I, NULL, NULL, NULL, gctr, nfk*nfj, i_kp, i_l); - a_iket_cart2spinor(tmp2R, tmp2I, tmp1R, tmp1I, di*nfk, j_kp, j_l); - pijk = opijk + ofk * kc + ofj * jc + di * ic; - zcopy_iklj(pijk, tmp2R, tmp2I, ni, nj, nk, 1, di, dj, nfk, 1); - gctr += nf; - } } } -} -void c2s_si_3c2e1_ssc(double complex *opijk, double *gctr, FINT *dims, - CINTEnvVars *envs, double *cache) -{ - FINT *shls = envs->shls; - FINT *bas = envs->bas; - FINT i_sh = shls[0]; - FINT j_sh = shls[1]; - FINT i_l = envs->i_l; - FINT j_l = envs->j_l; - FINT i_kp = bas(KAPPA_OF, i_sh); - FINT j_kp = bas(KAPPA_OF, j_sh); - FINT i_ctr = envs->x_ctr[0]; - FINT j_ctr = envs->x_ctr[1]; - FINT k_ctr = envs->x_ctr[2]; - FINT di = _len_spinor(i_kp, i_l); - FINT dj = _len_spinor(j_kp, j_l); - FINT nfi = envs->nfi; - FINT nfj = envs->nfj; - FINT nfk = envs->nfk; - FINT nf2i = nfi + nfi; - FINT nf2j = nfj + nfj; - FINT nf = envs->nf; - FINT nfijdk = nfi * nfj * nfk; - FINT ni = dims[0]; - FINT nj = dims[1]; - FINT nk = dims[2]; - FINT ofj = ni * dj; - FINT ofk = ni * nj * nfk; - FINT ic, jc, kc; - double *gc_x = gctr; - double *gc_y = gc_x + nf * i_ctr * j_ctr * k_ctr; - double *gc_z = gc_y + nf * i_ctr * j_ctr * k_ctr; - double *gc_1 = gc_z + nf * i_ctr * j_ctr * k_ctr; - FINT len2 = di*nfk*dj; - FINT len1 = di*nfk*nf2j; - double *tmp1R, *tmp1I, *tmp2R, *tmp2I; - MALLOC_INSTACK(tmp1R, len1); - MALLOC_INSTACK(tmp1I, len1); - MALLOC_INSTACK(tmp2R, len2); - MALLOC_INSTACK(tmp2I, len2); - double complex *pijk; - - for (kc = 0; kc < k_ctr; kc++) { - for (jc = 0; jc < j_ctr; jc++) { - for (ic = 0; ic < i_ctr; ic++) { - a_bra_cart2spinor_si(tmp1R, tmp1I, gc_x, gc_y, gc_z, gc_1, nfk*nfj, i_kp, i_l); - a_ket_cart2spinor(tmp2R, tmp2I, tmp1R, tmp1I, di*nfk, j_kp, j_l); - pijk = opijk + ofk * kc + ofj * jc + di * ic; - zcopy_iklj(pijk, tmp2R, tmp2I, ni, nj, nk, 1, di, dj, nfk, 1); - gc_x += nf; - gc_y += nf; - gc_z += nf; - gc_1 += nf; - } } } -} -void c2s_si_3c2e1i_ssc(double complex *opijk, double *gctr, FINT *dims, - CINTEnvVars *envs, double *cache) -{ - FINT *shls = envs->shls; - FINT *bas = envs->bas; - FINT i_sh = shls[0]; - FINT j_sh = shls[1]; - FINT i_l = envs->i_l; - FINT j_l = envs->j_l; - FINT i_kp = bas(KAPPA_OF, i_sh); - FINT j_kp = bas(KAPPA_OF, j_sh); - FINT i_ctr = envs->x_ctr[0]; - FINT j_ctr = envs->x_ctr[1]; - FINT k_ctr = envs->x_ctr[2]; - FINT di = _len_spinor(i_kp, i_l); - FINT dj = _len_spinor(j_kp, j_l); - FINT nfi = envs->nfi; - FINT nfj = envs->nfj; - FINT nfk = envs->nfk; - FINT nf2i = nfi + nfi; - FINT nf2j = nfj + nfj; - FINT nf = envs->nf; - FINT nfijdk = nfi * nfj * nfk; - FINT ni = dims[0]; - FINT nj = dims[1]; - FINT nk = dims[2]; - FINT ofj = ni * dj; - FINT ofk = ni * nj * nfk; - FINT ic, jc, kc; - double *gc_x = gctr; - double *gc_y = gc_x + nf * i_ctr * j_ctr * k_ctr; - double *gc_z = gc_y + nf * i_ctr * j_ctr * k_ctr; - double *gc_1 = gc_z + nf * i_ctr * j_ctr * k_ctr; - FINT len2 = di*nfk*dj; - FINT len1 = di*nfk*nf2j; - double *tmp1R, *tmp1I, *tmp2R, *tmp2I; - MALLOC_INSTACK(tmp1R, len1); - MALLOC_INSTACK(tmp1I, len1); - MALLOC_INSTACK(tmp2R, len2); - MALLOC_INSTACK(tmp2I, len2); - double complex *pijk; - - for (kc = 0; kc < k_ctr; kc++) { - for (jc = 0; jc < j_ctr; jc++) { - for (ic = 0; ic < i_ctr; ic++) { - a_bra_cart2spinor_si(tmp1R, tmp1I, gc_x, gc_y, gc_z, gc_1, nfk*nfj, i_kp, i_l); - a_iket_cart2spinor(tmp2R, tmp2I, tmp1R, tmp1I, di*nfk, j_kp, j_l); - pijk = opijk + ofk * kc + ofj * jc + di * ic; - zcopy_iklj(pijk, tmp2R, tmp2I, ni, nj, nk, 1, di, dj, nfk, 1); - gc_x += nf; - gc_y += nf; - gc_z += nf; - gc_1 += nf; - } } } -} - -void c2s_sph_3c1e(double *out, double *gctr, FINT *dims, - CINTEnvVars *envs, double *cache) -{ - c2s_sph_3c2e1(out, gctr, dims, envs, cache); -} - -void c2s_cart_3c1e(double *out, double *gctr, FINT *dims, - CINTEnvVars *envs, double *cache) -{ - c2s_cart_3c2e1(out, gctr, dims, envs, cache); -} - -double *CINTc2s_bra_sph(double *gsph, FINT nket, double *gcart, FINT l) -{ - return (c2s_bra_sph[l])(gsph, nket, gcart, l); -} -double *CINTc2s_ket_sph(double *gsph, FINT nbra, double *gcart, FINT l) -{ - return (c2s_ket_sph[l])(gsph, gcart, nbra, nbra, l); -} -double *CINTc2s_ket_sph1(double *sph, double *cart, FINT lds, FINT ldc, FINT l) -{ - return (c2s_ket_sph1[l])(sph, cart, lds, ldc, l); -} - -void CINTc2s_bra_spinor_e1sf(double complex *gsp, FINT nket, - double *gcart, FINT kappa, FINT l) -{ - FINT nf = _len_cart[l]; - FINT nd = _len_spinor(kappa, l); - double *gspa = (double *)gsp; - double *gspb = gspa + nket * nd * OF_CMPLX; - double *coeffR, *coeffI; - if (kappa < 0) { - coeffR = g_c2s[l].cart2j_gt_lR; - coeffI = g_c2s[l].cart2j_gt_lI; - } else { - coeffR = g_c2s[l].cart2j_lt_lR; - coeffI = g_c2s[l].cart2j_lt_lI; - } - - FINT i, j, n; - double saR, saI, sbR, sbI, caR, caI, cbR, cbI, v1; - - for (j = 0; j < nket; j++) { - for (i = 0; i < nd; i++) { - saR = 0; - saI = 0; - sbR = 0; - sbI = 0; -#pragma GCC ivdep - for (n = 0; n < nf; n++) { - v1 = gcart[j*nf+n]; - caR = coeffR[i*nf*2 +n]; - caI = coeffI[i*nf*2 +n]; - cbR = coeffR[i*nf*2+nf+n]; - cbI = coeffI[i*nf*2+nf+n]; - saR += caR * v1; - saI +=-caI * v1; - sbR += cbR * v1; - sbI +=-cbI * v1; - } - gspa[(j*nd+i)*OF_CMPLX ] = saR; - gspa[(j*nd+i)*OF_CMPLX+1] = saI; - gspb[(j*nd+i)*OF_CMPLX ] = sbR; - gspb[(j*nd+i)*OF_CMPLX+1] = sbI; - } } -} - -void CINTc2s_bra_spinor_sf(double complex *gsp, FINT nket, - double complex *gcart, FINT kappa, FINT l) -{ - FINT nf = _len_cart[l]; - FINT nd = _len_spinor(kappa, l); - double *gspa = (double *)gsp; - double *gspb = gspa + nket * nd * OF_CMPLX; - double *coeffR, *coeffI; - if (kappa < 0) { - coeffR = g_c2s[l].cart2j_gt_lR; - coeffI = g_c2s[l].cart2j_gt_lI; - } else { - coeffR = g_c2s[l].cart2j_lt_lR; - coeffI = g_c2s[l].cart2j_lt_lI; - } - - FINT i, j, n; - double saR, saI, sbR, sbI, caR, caI, cbR, cbI, v1R, v1I; - - for (j = 0; j < nket; j++) { - for (i = 0; i < nd; i++) { - saR = 0; - saI = 0; - sbR = 0; - sbI = 0; -#pragma GCC ivdep - for (n = 0; n < nf; n++) { - v1R = creal(gcart[j*nf+n]); - v1I = cimag(gcart[j*nf+n]); - caR = coeffR[i*nf*2 +n]; - caI = coeffI[i*nf*2 +n]; - cbR = coeffR[i*nf*2+nf+n]; - cbI = coeffI[i*nf*2+nf+n]; - saR += caR * v1R + caI * v1I; - saI +=-caI * v1R + caR * v1I; - sbR += cbR * v1R + cbI * v1I; - sbI +=-cbI * v1R + cbR * v1I; - } - gspa[(j*nd+i)*OF_CMPLX ] = saR; - gspa[(j*nd+i)*OF_CMPLX+1] = saI; - gspb[(j*nd+i)*OF_CMPLX ] = sbR; - gspb[(j*nd+i)*OF_CMPLX+1] = sbI; - } } -} - -void CINTc2s_ket_spinor(double complex *gsp, FINT nbra, - double complex *gcart, FINT kappa, FINT l) -{ - FINT nf = _len_cart[l]; - FINT nf2 = nf * 2; - FINT nd = _len_spinor(kappa, l); - double *coeffR, *coeffI; - double *gspz = (double *)gsp; - if (kappa < 0) { - coeffR = g_c2s[l].cart2j_gt_lR; - coeffI = g_c2s[l].cart2j_gt_lI; - } else { - coeffR = g_c2s[l].cart2j_lt_lR; - coeffI = g_c2s[l].cart2j_lt_lI; - } - - FINT i, j, n; - double cR, cI, gR, gI; - - for (i = 0; i < nd; i++) { -#pragma GCC ivdep - for (j = 0; j < nbra; j++) { - gspz[(j+i*nbra)*OF_CMPLX ] = 0; - gspz[(j+i*nbra)*OF_CMPLX+1] = 0; - } - for (n = 0; n < nf2; n++) { - cR = coeffR[i*nf2+n]; - cI = coeffI[i*nf2+n]; -#pragma GCC ivdep - for (j = 0; j < nbra; j++) { - gR = creal(gcart[j+n*nbra]); - gI = cimag(gcart[j+n*nbra]); - gspz[(j+i*nbra)*OF_CMPLX ] += cR * gR - cI * gI; - gspz[(j+i*nbra)*OF_CMPLX+1] += cI * gR + cR * gI; - } - } - } -} - -void CINTc2s_iket_spinor(double complex *gsp, FINT nbra, - double complex *gcart, FINT kappa, FINT l) -{ - FINT nf = _len_cart[l]; - FINT nf2 = nf * 2; - FINT nd = _len_spinor(kappa, l); - double *coeffR, *coeffI; - double *gspz = (double *)gsp; - if (kappa < 0) { - coeffR = g_c2s[l].cart2j_gt_lR; - coeffI = g_c2s[l].cart2j_gt_lI; - } else { - coeffR = g_c2s[l].cart2j_lt_lR; - coeffI = g_c2s[l].cart2j_lt_lI; - } - - FINT i, j, n; - double cR, cI, gR, gI; - - for (i = 0; i < nd; i++) { -#pragma GCC ivdep - for (j = 0; j < nbra; j++) { - gspz[(j+i*nbra)*OF_CMPLX ] = 0; - gspz[(j+i*nbra)*OF_CMPLX+1] = 0; - } - for (n = 0; n < nf2; n++) { - cR = coeffR[i*nf2+n]; - cI = coeffI[i*nf2+n]; -#pragma GCC ivdep - for (j = 0; j < nbra; j++) { - gR = creal(gcart[j+n*nbra]); - gI = cimag(gcart[j+n*nbra]); - gspz[(j+i*nbra)*OF_CMPLX ] -= cI * gR + cR * gI; - gspz[(j+i*nbra)*OF_CMPLX+1] += cR * gR - cI * gI; - } - } - } -} - -void CINTc2s_bra_spinor(double complex *gsp, FINT nket, - double complex *gcart, FINT kappa, FINT l) -{ - FINT nf = _len_cart[l]; - FINT nf2 = nf * 2; - FINT nd = _len_spinor(kappa, l); - double *gspz = (double *)gsp; - double *coeffR, *coeffI; - if (kappa < 0) { - coeffR = g_c2s[l].cart2j_gt_lR; - coeffI = g_c2s[l].cart2j_gt_lI; - } else { - coeffR = g_c2s[l].cart2j_lt_lR; - coeffI = g_c2s[l].cart2j_lt_lI; - } - - FINT i, j, n; - double sR, sI, cR, cI, gR, gI; - - for (j = 0; j < nket; j++) { - for (i = 0; i < nd; i++) { - sR = 0; - sI = 0; -#pragma GCC ivdep - for (n = 0; n < nf2; n++) { - gR = creal(gcart[j*nf2+n]); - gI = cimag(gcart[j*nf2+n]); - cR = coeffR[i*nf2+n]; - cI = coeffI[i*nf2+n]; - sR += cR * gR + cI * gI; - sI += cR * gI - cI * gR; - } - gspz[(j*nd+i)*OF_CMPLX ] = sR; - gspz[(j*nd+i)*OF_CMPLX+1] = sI; - } } -} - -void CINTc2s_bra_spinor_si(double complex *gsp, FINT nket, - double complex *gcart, FINT kappa, FINT l) -{ - FINT nf = _len_cart[l]; - FINT nf2 = nf * 2; - FINT nd = _len_spinor(kappa, l); - double *gspz = (double *)gsp; - double complex *gcarta = gcart; - double complex *gcartb = gcarta + nf * nket; - double *coeffR, *coeffI; - if (kappa < 0) { - coeffR = g_c2s[l].cart2j_gt_lR; - coeffI = g_c2s[l].cart2j_gt_lI; - } else { - coeffR = g_c2s[l].cart2j_lt_lR; - coeffI = g_c2s[l].cart2j_lt_lI; - } - - FINT i, j, n; - double sR, sI, caR, caI, cbR, cbI, gaR, gaI, gbR, gbI; - - for (j = 0; j < nket; j++) { - for (i = 0; i < nd; i++) { - sR = 0; - sI = 0; -#pragma GCC ivdep - for (n = 0; n < nf; n++) { - caR = coeffR[i*nf*2 +n]; - caI = coeffI[i*nf*2 +n]; - cbR = coeffR[i*nf*2+nf+n]; - cbI = coeffI[i*nf*2+nf+n]; - gaR = creal(gcarta[j*nf+n]); - gaI = cimag(gcarta[j*nf+n]); - gbR = creal(gcartb[j*nf+n]); - gbI = cimag(gcartb[j*nf+n]); - sR += caR * gaR + caI * gaI + cbR * gbR + cbI * gbI; - sI += caR * gaI - caI * gaR + cbR * gbI - cbI * gbR; - } - gspz[(j*nd+i)*OF_CMPLX ] = sR; - gspz[(j*nd+i)*OF_CMPLX+1] = sI; - } } -} - -void CINTc2s_ket_spinor_sf1(double complex *gspa, double complex *gspb, double *gcart, - FINT lds, FINT ldc, FINT nctr, FINT kappa, FINT l) -{ - FINT nf = _len_cart[l]; - FINT nd = _len_spinor(kappa, l); - double *gspaz = (double *)gspa; - double *gspbz = (double *)gspb; - double *coeffR, *coeffI; - if (kappa < 0) { - coeffR = g_c2s[l].cart2j_gt_lR; - coeffI = g_c2s[l].cart2j_gt_lI; - } else { - coeffR = g_c2s[l].cart2j_lt_lR; - coeffI = g_c2s[l].cart2j_lt_lI; - } - - FINT i, j, k, n; - double caR, caI, cbR, cbI, v1; - - for (k = 0; k < nctr; k++) { - for (i = 0; i < nd; i++) { -#pragma GCC ivdep - for (j = 0; j < ldc; j++) { - gspaz[(j+i*lds)*OF_CMPLX ] = 0; - gspaz[(j+i*lds)*OF_CMPLX+1] = 0; - gspbz[(j+i*lds)*OF_CMPLX ] = 0; - gspbz[(j+i*lds)*OF_CMPLX+1] = 0; - } - for (n = 0; n < nf; n++) { - caR = coeffR[i*nf*2 +n]; - caI = coeffI[i*nf*2 +n]; - cbR = coeffR[i*nf*2+nf+n]; - cbI = coeffI[i*nf*2+nf+n]; -#pragma GCC ivdep - for (j = 0; j < ldc; j++) { - v1 = gcart[j+n*ldc]; - gspaz[(j+i*lds)*OF_CMPLX ] += caR * v1; - gspaz[(j+i*lds)*OF_CMPLX+1] += caI * v1; - gspbz[(j+i*lds)*OF_CMPLX ] += cbR * v1; - gspbz[(j+i*lds)*OF_CMPLX+1] += cbI * v1; - } - } - } - gspaz += nd * lds * OF_CMPLX; - gspbz += nd * lds * OF_CMPLX; - gcart += nf * ldc; - } -} - -void CINTc2s_iket_spinor_sf1(double complex *gspa, double complex *gspb, double *gcart, - FINT lds, FINT ldc, FINT nctr, FINT kappa, FINT l) -{ - FINT nf = _len_cart[l]; - FINT nd = _len_spinor(kappa, l); - double *gspaz = (double *)gspa; - double *gspbz = (double *)gspb; - double *coeffR, *coeffI; - if (kappa < 0) { - coeffR = g_c2s[l].cart2j_gt_lR; - coeffI = g_c2s[l].cart2j_gt_lI; - } else { - coeffR = g_c2s[l].cart2j_lt_lR; - coeffI = g_c2s[l].cart2j_lt_lI; - } - - FINT i, j, k, n; - double caR, caI, cbR, cbI, v1; - - for (k = 0; k < nctr; k++) { - for (i = 0; i < nd; i++) { -#pragma GCC ivdep - for (j = 0; j < ldc; j++) { - gspaz[(j+i*lds)*OF_CMPLX ] = 0; - gspaz[(j+i*lds)*OF_CMPLX+1] = 0; - gspbz[(j+i*lds)*OF_CMPLX ] = 0; - gspbz[(j+i*lds)*OF_CMPLX+1] = 0; - } - for (n = 0; n < nf; n++) { - caR = coeffR[i*nf*2 +n]; - caI = coeffI[i*nf*2 +n]; - cbR = coeffR[i*nf*2+nf+n]; - cbI = coeffI[i*nf*2+nf+n]; -#pragma GCC ivdep - for (j = 0; j < ldc; j++) { - v1 = gcart[j+n*ldc]; - gspaz[(j+i*lds)*OF_CMPLX ] -= caI * v1; - gspaz[(j+i*lds)*OF_CMPLX+1] += caR * v1; - gspbz[(j+i*lds)*OF_CMPLX ] -= cbI * v1; - gspbz[(j+i*lds)*OF_CMPLX+1] += cbR * v1; - } - } - } - gspaz += nd * lds * OF_CMPLX; - gspbz += nd * lds * OF_CMPLX; - gcart += nf * ldc; - } -} - -void CINTc2s_ket_spinor_si1(double complex *gspa, double complex *gspb, double *gcart, - FINT lds, FINT ldc, FINT nctr, FINT kappa, FINT l) -{ - FINT nf = _len_cart[l]; - FINT nd = _len_spinor(kappa, l); - FINT ngc = nf * ldc; - double *gc_x = gcart; - double *gc_y = gc_x + nctr*ngc; - double *gc_z = gc_y + nctr*ngc; - double *gc_1 = gc_z + nctr*ngc; - double *gspaz = (double *)gspa; - double *gspbz = (double *)gspb; - double *coeffR, *coeffI; - if (kappa < 0) { - coeffR = g_c2s[l].cart2j_gt_lR; - coeffI = g_c2s[l].cart2j_gt_lI; - } else { - coeffR = g_c2s[l].cart2j_lt_lR; - coeffI = g_c2s[l].cart2j_lt_lI; - } - - FINT i, j, k, n; - double caR, caI, cbR, cbI, v1, vx, vy, vz; - - for (k = 0; k < nctr; k++) { - for (i = 0; i < nd; i++) { -#pragma GCC ivdep - for (j = 0; j < ldc; j++) { - gspaz[(j+i*lds)*OF_CMPLX ] = 0; - gspaz[(j+i*lds)*OF_CMPLX+1] = 0; - gspbz[(j+i*lds)*OF_CMPLX ] = 0; - gspbz[(j+i*lds)*OF_CMPLX+1] = 0; - } - for (n = 0; n < nf; n++) { - caR = coeffR[i*nf*2 +n]; - caI = coeffI[i*nf*2 +n]; - cbR = coeffR[i*nf*2+nf+n]; - cbI = coeffI[i*nf*2+nf+n]; -#pragma GCC ivdep - for (j = 0; j < ldc; j++) { - v1 = gc_1[j+n*ldc]; - vx = gc_x[j+n*ldc]; - vy = gc_y[j+n*ldc]; - vz = gc_z[j+n*ldc]; - gspaz[(j+i*lds)*OF_CMPLX ] += caR * v1 - caI * vz + cbR * vy - cbI * vx; - gspaz[(j+i*lds)*OF_CMPLX+1] += caI * v1 + caR * vz + cbI * vy + cbR * vx; - gspbz[(j+i*lds)*OF_CMPLX ] += cbR * v1 + cbI * vz - caR * vy - caI * vx; - gspbz[(j+i*lds)*OF_CMPLX+1] += cbI * v1 - cbR * vz - caI * vy + caR * vx; - } - } - } - gspaz += nd * lds * OF_CMPLX; - gspbz += nd * lds * OF_CMPLX; - gc_x += ngc; - gc_y += ngc; - gc_z += ngc; - gc_1 += ngc; - } -} - -void CINTc2s_iket_spinor_si1(double complex *gspa, double complex *gspb, double *gcart, - FINT lds, FINT ldc, FINT nctr, FINT kappa, FINT l) -{ - FINT nf = _len_cart[l]; - FINT nd = _len_spinor(kappa, l); - FINT ngc = nf * ldc; - double *gc_x = gcart; - double *gc_y = gc_x + nctr*ngc; - double *gc_z = gc_y + nctr*ngc; - double *gc_1 = gc_z + nctr*ngc; - double *gspaz = (double *)gspa; - double *gspbz = (double *)gspb; - double *coeffR, *coeffI; - if (kappa < 0) { - coeffR = g_c2s[l].cart2j_gt_lR; - coeffI = g_c2s[l].cart2j_gt_lI; - } else { - coeffR = g_c2s[l].cart2j_lt_lR; - coeffI = g_c2s[l].cart2j_lt_lI; - } - - FINT i, j, k, n; - double caR, caI, cbR, cbI, v1, vx, vy, vz; - - for (k = 0; k < nctr; k++) { - for (i = 0; i < nd; i++) { -#pragma GCC ivdep - for (j = 0; j < ldc; j++) { - gspaz[(j+i*lds)*OF_CMPLX ] = 0; - gspaz[(j+i*lds)*OF_CMPLX+1] = 0; - gspbz[(j+i*lds)*OF_CMPLX ] = 0; - gspbz[(j+i*lds)*OF_CMPLX+1] = 0; - } - for (n = 0; n < nf; n++) { - caR = coeffR[i*nf*2 +n]; - caI = coeffI[i*nf*2 +n]; - cbR = coeffR[i*nf*2+nf+n]; - cbI = coeffI[i*nf*2+nf+n]; -#pragma GCC ivdep - for (j = 0; j < ldc; j++) { - v1 = gc_1[j+n*ldc]; - vx = gc_x[j+n*ldc]; - vy = gc_y[j+n*ldc]; - vz = gc_z[j+n*ldc]; - - gspaz[(j+i*lds)*OF_CMPLX ] -= caI * v1 + caR * vz + cbI * vy + cbR * vx; - gspaz[(j+i*lds)*OF_CMPLX+1] += caR * v1 - caI * vz + cbR * vy - cbI * vx; - gspbz[(j+i*lds)*OF_CMPLX ] -= cbI * v1 - cbR * vz - caI * vy + caR * vx; - gspbz[(j+i*lds)*OF_CMPLX+1] += cbR * v1 + cbI * vz - caR * vy - caI * vx; - } - } - } - gspaz += nd * lds * OF_CMPLX; - gspbz += nd * lds * OF_CMPLX; - gc_x += ngc; - gc_y += ngc; - gc_z += ngc; - gc_1 += ngc; - } -} - -double *CINTs2c_bra_sph(double *gsph, FINT nket, double *gcart, FINT l) -{ - FINT nf = (l+1)*(l+2)/2; - FINT nd = l * 2 + 1; - CINTdgemm_NN1(nf, nket, nd, g_c2s[l].cart2sph, gsph, gcart, nf); - return gcart; -} -double *CINTs2c_ket_sph(double *gsph, FINT nbra, double *gcart, FINT l) -{ - FINT nf = (l+1)*(l+2)/2; - FINT nd = l * 2 + 1; - CINTdgemm_NT(nbra, nf, nd, gsph, g_c2s[l].cart2sph, gcart); - return gcart; -} - -#include -#include -#include - -void CINTinit_int1e_grids_EnvVars(CINTEnvVars *envs, FINT *ng, FINT *shls, - FINT *atm, FINT natm, - FINT *bas, FINT nbas, double *env) -{ - CINTinit_int1e_EnvVars(envs, ng, shls, atm, natm, bas, nbas, env); - FINT ngrids = shls[3] - shls[2]; - double *grids = env + (size_t)env[PTR_GRIDS] + shls[2] * 3; - - envs->ngrids = ngrids; - envs->grids = grids; - envs->common_factor = 2 * M_PI - * CINTcommon_fac_sp(envs->i_l) * CINTcommon_fac_sp(envs->j_l); - - int rys_order = envs->nrys_roots; - int nroots = rys_order; - double omega = env[PTR_RANGE_OMEGA]; - if (omega < 0 && rys_order <= 3) { - nroots *= 2; - } - envs->rys_order = rys_order; - envs->nrys_roots = nroots; - - FINT dli, dlj; - FINT ibase = envs->li_ceil > envs->lj_ceil; - if (ibase) { - dli = envs->li_ceil + envs->lj_ceil + 1; - dlj = envs->lj_ceil + 1; - envs->rirj[0] = envs->ri[0] - envs->rj[0]; - envs->rirj[1] = envs->ri[1] - envs->rj[1]; - envs->rirj[2] = envs->ri[2] - envs->rj[2]; - } else { - dli = envs->li_ceil + 1; - dlj = envs->li_ceil + envs->lj_ceil + 1; - envs->rirj[0] = envs->rj[0] - envs->ri[0]; - envs->rirj[1] = envs->rj[1] - envs->ri[1]; - envs->rirj[2] = envs->rj[2] - envs->ri[2]; - } - envs->g_stride_i = GRID_BLKSIZE * nroots; - envs->g_stride_j = GRID_BLKSIZE * nroots * dli; - envs->g_size = GRID_BLKSIZE * nroots * dli * dlj; - envs->g_stride_k = envs->g_size; - envs->g_stride_l = envs->g_size; -} - -#define RGSQUARE(r, ig) (r[ig+GRID_BLKSIZE*0]*r[ig+GRID_BLKSIZE*0] + \ - r[ig+GRID_BLKSIZE*1]*r[ig+GRID_BLKSIZE*1] + \ - r[ig+GRID_BLKSIZE*2]*r[ig+GRID_BLKSIZE*2]) - -FINT CINTg0_1e_grids(double *g, double cutoff, - CINTEnvVars *envs, double *cache, double *gridsT) -{ - FINT ngrids = envs->ngrids; - FINT bgrids = MIN(ngrids - envs->grids_offset, GRID_BLKSIZE); - int nroots = envs->nrys_roots; - double *gx = g; - double *gy = g + envs->g_size; - double *gz = g + envs->g_size * 2; - double *w = gz; - double *rij = envs->rij; - double ubuf[MXRYSROOTS]; - double wbuf[MXRYSROOTS]; - double *u; - MALLOC_ALIGN8_INSTACK(u, GRID_BLKSIZE*nroots); - double *rijrg; - MALLOC_ALIGN8_INSTACK(rijrg, GRID_BLKSIZE*3); - double aij = envs->ai[0] + envs->aj[0]; - FINT n, i, j, ig; - double x, fac1; - - for (i = 0; i < nroots; i++) { - for (ig = 0; ig < bgrids; ig++) { - gx[ig+GRID_BLKSIZE*i] = 1; - gy[ig+GRID_BLKSIZE*i] = 1; - } - } -#pragma GCC ivdep - for (ig = 0; ig < bgrids; ig++) { - rijrg[ig+GRID_BLKSIZE*0] = gridsT[ig+GRID_BLKSIZE*0] - rij[0]; - rijrg[ig+GRID_BLKSIZE*1] = gridsT[ig+GRID_BLKSIZE*1] - rij[1]; - rijrg[ig+GRID_BLKSIZE*2] = gridsT[ig+GRID_BLKSIZE*2] - rij[2]; - } - - double omega = envs->env[PTR_RANGE_OMEGA]; - double zeta = envs->env[PTR_RINV_ZETA]; - double omega2, theta, sqrt_theta, a0, tau2; - - assert(zeta >= 0); - if (omega == 0. && zeta == 0.) { - fac1 = envs->fac[0] / aij; - for (ig = 0; ig < bgrids; ig++) { - x = aij * RGSQUARE(rijrg, ig); - CINTrys_roots(nroots, x, ubuf, wbuf); - for (i = 0; i < nroots; i++) { - - u[ig+GRID_BLKSIZE*i] = ubuf[i] / (ubuf[i] + 1); - w[ig+GRID_BLKSIZE*i] = wbuf[i] * fac1; - } - } - } else if (omega < 0.) { - a0 = aij; - fac1 = envs->fac[0] / aij; - if (zeta == 0.) { - tau2 = 1.; - omega2 = omega * omega; - theta = omega2 / (omega2 + aij); - } else { - tau2 = zeta / (zeta + aij); - a0 *= tau2; - fac1 *= sqrt(tau2); - omega2 = omega * omega; - theta = omega2 / (omega2 + a0); - } - sqrt_theta = sqrt(theta); - - - - double temp_cutoff = MIN(cutoff, EXPCUTOFF_SR); - int rorder = envs->rys_order; - double tau_theta, fac_theta; - for (ig = 0; ig < bgrids; ig++) { - x = a0 * RGSQUARE(rijrg, ig); - if (theta * x > temp_cutoff) { - - for (i = 0; i < nroots; i++) { - u[ig+GRID_BLKSIZE*i] = 0; - w[ig+GRID_BLKSIZE*i] = 0; - } - } else if (rorder == nroots) { - CINTsr_rys_roots(nroots, x, sqrt_theta, ubuf, wbuf); - for (i = 0; i < nroots; i++) { - u[ig+GRID_BLKSIZE*i] = ubuf[i] / (ubuf[i] + 1) * tau2; - w[ig+GRID_BLKSIZE*i] = wbuf[i] * fac1; - } - } else { - tau_theta = tau2 * theta; - fac_theta = fac1 * -sqrt_theta; - CINTrys_roots(rorder, x, ubuf, wbuf); - CINTrys_roots(rorder, theta*x, ubuf+rorder, wbuf+rorder); - for (i = 0; i < rorder; i++) { - u[ig+GRID_BLKSIZE*i] = ubuf[i] / (ubuf[i] + 1) * tau2; - w[ig+GRID_BLKSIZE*i] = wbuf[i] * fac1; - u[ig+GRID_BLKSIZE*(i+rorder)] = ubuf[i] / (ubuf[i] + 1) * tau_theta; - w[ig+GRID_BLKSIZE*(i+rorder)] = wbuf[i] * fac_theta; - } - } - } - } else { - - - a0 = aij; - fac1 = envs->fac[0] / aij; - if (zeta == 0.) { - omega2 = omega * omega; - theta = omega2 / (omega2 + aij); - a0 *= theta; - fac1 *= sqrt(theta); - } else if (omega == 0.) { - theta = zeta / (zeta + aij); - a0 *= theta; - fac1 *= sqrt(theta); - } else { - omega2 = omega * omega; - theta = omega2*zeta / (omega2*zeta + (zeta+omega2)*aij); - a0 *= theta; - fac1 *= sqrt(theta); - } - for (ig = 0; ig < bgrids; ig++) { - x = a0 * RGSQUARE(rijrg, ig); - CINTrys_roots(nroots, x, ubuf, wbuf); - for (i = 0; i < nroots; i++) { - - u[ig+GRID_BLKSIZE*i] = ubuf[i] / (ubuf[i] + 1) * theta; - w[ig+GRID_BLKSIZE*i] = wbuf[i] * fac1; - } - } - } - FINT nmax = envs->li_ceil + envs->lj_ceil; - if (nmax == 0) { - return 1; - } - - double *rirj = envs->rirj; - FINT lj, di, dj; - double *rx; - if (envs->li_ceil > envs->lj_ceil) { - - lj = envs->lj_ceil; - di = envs->g_stride_i; - dj = envs->g_stride_j; - rx = envs->ri; - } else { - - lj = envs->li_ceil; - di = envs->g_stride_j; - dj = envs->g_stride_i; - rx = envs->rj; - } - double rijrx[3]; - rijrx[0] = rij[0] - rx[0]; - rijrx[1] = rij[1] - rx[1]; - rijrx[2] = rij[2] - rx[2]; - - double *p0x, *p0y, *p0z; - double *p1x, *p1y, *p1z; - double *p2x, *p2y, *p2z; - double *t2; - MALLOC_ALIGN8_INSTACK(t2, GRID_BLKSIZE*4); - double *rirgx = t2 + GRID_BLKSIZE; - double *rirgy = rirgx + GRID_BLKSIZE; - double *rirgz = rirgy + GRID_BLKSIZE; - double aij2 = 0.5 / aij; - double tx, ty, tz; - - for (n = 0; n < nroots; n++) { - p0x = gx + GRID_BLKSIZE*n; - p0y = gy + GRID_BLKSIZE*n; - p0z = gz + GRID_BLKSIZE*n; - p1x = p0x + di; - p1y = p0y + di; - p1z = p0z + di; -#pragma GCC ivdep - for (ig = 0; ig < bgrids; ig++) { - rirgx[ig] = rijrx[0] + u[ig+GRID_BLKSIZE*n] * rijrg[ig+GRID_BLKSIZE*0]; - rirgy[ig] = rijrx[1] + u[ig+GRID_BLKSIZE*n] * rijrg[ig+GRID_BLKSIZE*1]; - rirgz[ig] = rijrx[2] + u[ig+GRID_BLKSIZE*n] * rijrg[ig+GRID_BLKSIZE*2]; - p1x[ig] = rirgx[ig] * p0x[ig]; - p1y[ig] = rirgy[ig] * p0y[ig]; - p1z[ig] = rirgz[ig] * p0z[ig]; - } - if (nmax > 0) { - for (ig = 0; ig < bgrids; ig++) { - t2[ig] = aij2 * (1 - u[ig+GRID_BLKSIZE*n]); - } - } - for (i = 1; i < nmax; i++) { - p0x = gx + GRID_BLKSIZE*n + i * di; - p0y = gy + GRID_BLKSIZE*n + i * di; - p0z = gz + GRID_BLKSIZE*n + i * di; - p1x = p0x + di; - p1y = p0y + di; - p1z = p0z + di; - p2x = p0x - di; - p2y = p0y - di; - p2z = p0z - di; -#pragma GCC ivdep - for (ig = 0; ig < bgrids; ig++) { - p1x[ig] = i * t2[ig] * p2x[ig] + rirgx[ig] * p0x[ig]; - p1y[ig] = i * t2[ig] * p2y[ig] + rirgy[ig] * p0y[ig]; - p1z[ig] = i * t2[ig] * p2z[ig] + rirgz[ig] * p0z[ig]; - } - } - } - - for (j = 1; j <= lj; j++) { - for (i = 0; i <= nmax - j; i++) { - p0x = gx + j * dj + i * di; - p0y = gy + j * dj + i * di; - p0z = gz + j * dj + i * di; - p1x = p0x - dj; - p1y = p0y - dj; - p1z = p0z - dj; - p2x = p1x + di; - p2y = p1y + di; - p2z = p1z + di; - - for (n = 0; n < nroots; n++) { -#pragma GCC ivdep - for (ig = 0; ig < bgrids; ig++) { - p0x[ig+GRID_BLKSIZE*n] = p2x[ig+GRID_BLKSIZE*n] + rirj[0] * p1x[ig+GRID_BLKSIZE*n]; - p0y[ig+GRID_BLKSIZE*n] = p2y[ig+GRID_BLKSIZE*n] + rirj[1] * p1y[ig+GRID_BLKSIZE*n]; - p0z[ig+GRID_BLKSIZE*n] = p2z[ig+GRID_BLKSIZE*n] + rirj[2] * p1z[ig+GRID_BLKSIZE*n]; - } } - } } - return 1; -} - -void CINTgout1e_grids(double *gout, double *g, FINT *idx, - CINTEnvVars *envs, FINT gout_empty) -{ - FINT ngrids = envs->ngrids; - FINT bgrids = MIN(ngrids - envs->grids_offset, GRID_BLKSIZE); - FINT nroots = envs->nrys_roots; - FINT nf = envs->nf; - FINT i, n, ig; - double *gx, *gy, *gz; - double s[GRID_BLKSIZE]; - - if (gout_empty) { - for (n = 0; n < nf; n++, idx+=3) { - gx = g + idx[0]; - gy = g + idx[1]; - gz = g + idx[2]; - for (ig = 0; ig < bgrids; ig++) { - s[ig] = 0; - } - for (i = 0; i < nroots; i++) { - for (ig = 0; ig < bgrids; ig++) { - s[ig] += gx[ig+GRID_BLKSIZE*i] * gy[ig+GRID_BLKSIZE*i] * gz[ig+GRID_BLKSIZE*i]; - } - } - for (ig = 0; ig < bgrids; ig++) { - gout[ig+bgrids*n] = s[ig]; - } - } - } else { - for (n = 0; n < nf; n++, idx+=3) { - gx = g + idx[0]; - gy = g + idx[1]; - gz = g + idx[2]; - for (ig = 0; ig < bgrids; ig++) { - s[ig] = 0; - } - for (i = 0; i < nroots; i++) { - for (ig = 0; ig < bgrids; ig++) { - s[ig] += gx[ig+GRID_BLKSIZE*i] * gy[ig+GRID_BLKSIZE*i] * gz[ig+GRID_BLKSIZE*i]; - } - } - for (ig = 0; ig < bgrids; ig++) { - gout[ig+bgrids*n] += s[ig]; - } - } - } -} - -void CINTnabla1i_grids(double *f, double *g, - FINT li, FINT lj, CINTEnvVars *envs) -{ - FINT ngrids = envs->ngrids; - FINT bgrids = MIN(ngrids - envs->grids_offset, GRID_BLKSIZE); - FINT nroots = envs->nrys_roots; - const FINT di = envs->g_stride_i; - const FINT dj = envs->g_stride_j; - const double ai2 = -2 * envs->ai[0]; - FINT i, j, n, ig, ptr; - const double *gx = g; - const double *gy = g + envs->g_size; - const double *gz = g + envs->g_size * 2; - double *fx = f; - double *fy = f + envs->g_size; - double *fz = f + envs->g_size * 2; - - for (j = 0; j <= lj; j++) { - - for (n = 0; n < nroots; n++) { - ptr = dj * j + n * GRID_BLKSIZE; -#pragma GCC ivdep - for (ig = ptr; ig < ptr+bgrids; ig++) { - fx[ig] = ai2 * gx[ig+di]; - fy[ig] = ai2 * gy[ig+di]; - fz[ig] = ai2 * gz[ig+di]; - } - } - - for (i = 1; i <= li; i++) { - for (n = 0; n < nroots; n++) { - ptr = dj * j + di * i + n * GRID_BLKSIZE; -#pragma GCC ivdep - for (ig = ptr; ig < ptr+bgrids; ig++) { - fx[ig] = i * gx[ig-di] + ai2 * gx[ig+di]; - fy[ig] = i * gy[ig-di] + ai2 * gy[ig+di]; - fz[ig] = i * gz[ig-di] + ai2 * gz[ig+di]; - } - } } - } -} - -void CINTnabla1j_grids(double *f, double *g, - FINT li, FINT lj, CINTEnvVars *envs) -{ - FINT ngrids = envs->ngrids; - FINT bgrids = MIN(ngrids - envs->grids_offset, GRID_BLKSIZE); - FINT nroots = envs->nrys_roots; - const FINT di = envs->g_stride_i; - const FINT dj = envs->g_stride_j; - const double aj2 = -2 * envs->aj[0]; - FINT i, j, n, ig, ptr; - const double *gx = g; - const double *gy = g + envs->g_size; - const double *gz = g + envs->g_size * 2; - double *fx = f; - double *fy = f + envs->g_size; - double *fz = f + envs->g_size * 2; - - - for (i = 0; i <= li; i++) { - for (n = 0; n < nroots; n++) { - ptr = di * i + n * GRID_BLKSIZE; -#pragma GCC ivdep - for (ig = ptr; ig < ptr+bgrids; ig++) { - fx[ig] = aj2 * gx[ig+dj]; - fy[ig] = aj2 * gy[ig+dj]; - fz[ig] = aj2 * gz[ig+dj]; - } - } } - - for (j = 1; j <= lj; j++) { - for (i = 0; i <= li; i++) { - for (n = 0; n < nroots; n++) { - ptr = dj * j + di * i + n * GRID_BLKSIZE; -#pragma GCC ivdep - for (ig = ptr; ig < ptr+bgrids; ig++) { - fx[ig] = j * gx[ig-dj] + aj2 * gx[ig+dj]; - fy[ig] = j * gy[ig-dj] + aj2 * gy[ig+dj]; - fz[ig] = j * gz[ig-dj] + aj2 * gz[ig+dj]; - } - } } } -} - -void CINTx1i_grids(double *f, double *g, double *ri, - FINT li, FINT lj, CINTEnvVars *envs) -{ - FINT ngrids = envs->ngrids; - FINT bgrids = MIN(ngrids - envs->grids_offset, GRID_BLKSIZE); - FINT nroots = envs->nrys_roots; - FINT i, j, n, ig, ptr; - const FINT di = envs->g_stride_i; - const FINT dj = envs->g_stride_j; - const double *gx = g; - const double *gy = g + envs->g_size; - const double *gz = g + envs->g_size * 2; - double *fx = f; - double *fy = f + envs->g_size; - double *fz = f + envs->g_size * 2; - - for (j = 0; j <= lj; j++) { - for (i = 0; i <= li; i++) { - for (n = 0; n < nroots; n++) { - ptr = dj * j + di * i + n * GRID_BLKSIZE; -#pragma GCC ivdep - for (ig = ptr; ig < ptr+bgrids; ig++) { - fx[ig] = gx[ig+di] + ri[0] * gx[ig]; - fy[ig] = gy[ig+di] + ri[1] * gy[ig]; - fz[ig] = gz[ig+di] + ri[2] * gz[ig]; - } - } } } -} - -void CINTx1j_grids(double *f, double *g, double *rj, - FINT li, FINT lj, CINTEnvVars *envs) -{ - FINT ngrids = envs->ngrids; - FINT bgrids = MIN(ngrids - envs->grids_offset, GRID_BLKSIZE); - FINT nroots = envs->nrys_roots; - FINT i, j, n, ig, ptr; - const FINT di = envs->g_stride_i; - const FINT dj = envs->g_stride_j; - const double *gx = g; - const double *gy = g + envs->g_size; - const double *gz = g + envs->g_size * 2; - double *fx = f; - double *fy = f + envs->g_size; - double *fz = f + envs->g_size * 2; - - for (j = 0; j <= lj; j++) { - for (i = 0; i <= li; i++) { - for (n = 0; n < nroots; n++) { - ptr = dj * j + di * i + n * GRID_BLKSIZE; -#pragma GCC ivdep - for (ig = ptr; ig < ptr+bgrids; ig++) { - fx[ig] = gx[ig+dj] + rj[0] * gx[ig]; - fy[ig] = gy[ig+dj] + rj[1] * gy[ig]; - fz[ig] = gz[ig+dj] + rj[2] * gz[ig]; - } - } } } -} - -#include -#include -#include -#include - -#define DEF_GXYZ(type, G, GX, GY, GZ) \ - type *GX = G; \ - type *GY = G + envs->g_size; \ - type *GZ = G + envs->g_size * 2 - -void CINTinit_int2e_EnvVars(CINTEnvVars *envs, FINT *ng, FINT *shls, - FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) -{ - envs->natm = natm; - envs->nbas = nbas; - envs->atm = atm; - envs->bas = bas; - envs->env = env; - envs->shls = shls; - - const FINT i_sh = shls[0]; - const FINT j_sh = shls[1]; - const FINT k_sh = shls[2]; - const FINT l_sh = shls[3]; - envs->i_l = bas(ANG_OF, i_sh); - envs->j_l = bas(ANG_OF, j_sh); - envs->k_l = bas(ANG_OF, k_sh); - envs->l_l = bas(ANG_OF, l_sh); - envs->x_ctr[0] = bas(NCTR_OF, i_sh); - envs->x_ctr[1] = bas(NCTR_OF, j_sh); - envs->x_ctr[2] = bas(NCTR_OF, k_sh); - envs->x_ctr[3] = bas(NCTR_OF, l_sh); - envs->nfi = (envs->i_l+1)*(envs->i_l+2)/2; - envs->nfj = (envs->j_l+1)*(envs->j_l+2)/2; - envs->nfk = (envs->k_l+1)*(envs->k_l+2)/2; - envs->nfl = (envs->l_l+1)*(envs->l_l+2)/2; - envs->nf = envs->nfi * envs->nfk * envs->nfl * envs->nfj; - - envs->ri = env + atm(PTR_COORD, bas(ATOM_OF, i_sh)); - envs->rj = env + atm(PTR_COORD, bas(ATOM_OF, j_sh)); - envs->rk = env + atm(PTR_COORD, bas(ATOM_OF, k_sh)); - envs->rl = env + atm(PTR_COORD, bas(ATOM_OF, l_sh)); - - envs->common_factor = (M_PI*M_PI*M_PI)*2/SQRTPI - * CINTcommon_fac_sp(envs->i_l) * CINTcommon_fac_sp(envs->j_l) - * CINTcommon_fac_sp(envs->k_l) * CINTcommon_fac_sp(envs->l_l); - if (env[PTR_EXPCUTOFF] == 0) { - envs->expcutoff = EXPCUTOFF; - } else { - - envs->expcutoff = MAX(MIN_EXPCUTOFF, env[PTR_EXPCUTOFF]) + 1; - } - - envs->gbits = ng[GSHIFT]; - envs->ncomp_e1 = ng[POS_E1]; - envs->ncomp_e2 = ng[POS_E2]; - envs->ncomp_tensor = ng[TENSOR]; - - envs->li_ceil = envs->i_l + ng[IINC]; - envs->lj_ceil = envs->j_l + ng[JINC]; - envs->lk_ceil = envs->k_l + ng[KINC]; - envs->ll_ceil = envs->l_l + ng[LINC]; - int rys_order =(envs->li_ceil + envs->lj_ceil - + envs->lk_ceil + envs->ll_ceil)/2 + 1; - int nrys_roots = rys_order; - double omega = env[PTR_RANGE_OMEGA]; - if (omega < 0 && rys_order <= 3) { - nrys_roots *= 2; - } - envs->rys_order = rys_order; - envs->nrys_roots = nrys_roots; - - assert(i_sh < SHLS_MAX); - assert(j_sh < SHLS_MAX); - assert(k_sh < SHLS_MAX); - assert(l_sh < SHLS_MAX); - assert(envs->i_l < ANG_MAX); - assert(envs->j_l < ANG_MAX); - assert(envs->k_l < ANG_MAX); - assert(envs->l_l < ANG_MAX); - assert(bas(ATOM_OF,i_sh) >= 0); - assert(bas(ATOM_OF,j_sh) >= 0); - assert(bas(ATOM_OF,k_sh) >= 0); - assert(bas(ATOM_OF,l_sh) >= 0); - assert(bas(ATOM_OF,i_sh) < natm); - assert(bas(ATOM_OF,j_sh) < natm); - assert(bas(ATOM_OF,k_sh) < natm); - assert(bas(ATOM_OF,l_sh) < natm); - assert(rys_order < MXRYSROOTS); - - FINT dli, dlj, dlk, dll; - FINT ibase = envs->li_ceil > envs->lj_ceil; - FINT kbase = envs->lk_ceil > envs->ll_ceil; - if (kbase) { - dlk = envs->lk_ceil + envs->ll_ceil + 1; - dll = envs->ll_ceil + 1; - } else { - dlk = envs->lk_ceil + 1; - dll = envs->lk_ceil + envs->ll_ceil + 1; - } - - if (ibase) { - dli = envs->li_ceil + envs->lj_ceil + 1; - dlj = envs->lj_ceil + 1; - } else { - dli = envs->li_ceil + 1; - dlj = envs->li_ceil + envs->lj_ceil + 1; - } - envs->g_stride_i = nrys_roots; - envs->g_stride_k = nrys_roots * dli; - envs->g_stride_l = nrys_roots * dli * dlk; - envs->g_stride_j = nrys_roots * dli * dlk * dll; - envs->g_size = nrys_roots * dli * dlk * dll * dlj; - - if (kbase) { - envs->g2d_klmax = envs->g_stride_k; - envs->rx_in_rklrx = envs->rk; - envs->rkrl[0] = envs->rk[0] - envs->rl[0]; - envs->rkrl[1] = envs->rk[1] - envs->rl[1]; - envs->rkrl[2] = envs->rk[2] - envs->rl[2]; - } else { - envs->g2d_klmax = envs->g_stride_l; - envs->rx_in_rklrx = envs->rl; - envs->rkrl[0] = envs->rl[0] - envs->rk[0]; - envs->rkrl[1] = envs->rl[1] - envs->rk[1]; - envs->rkrl[2] = envs->rl[2] - envs->rk[2]; - } - - if (ibase) { - envs->g2d_ijmax = envs->g_stride_i; - envs->rx_in_rijrx = envs->ri; - envs->rirj[0] = envs->ri[0] - envs->rj[0]; - envs->rirj[1] = envs->ri[1] - envs->rj[1]; - envs->rirj[2] = envs->ri[2] - envs->rj[2]; - } else { - envs->g2d_ijmax = envs->g_stride_j; - envs->rx_in_rijrx = envs->rj; - envs->rirj[0] = envs->rj[0] - envs->ri[0]; - envs->rirj[1] = envs->rj[1] - envs->ri[1]; - envs->rirj[2] = envs->rj[2] - envs->ri[2]; - } - - if (rys_order <= 2) { - envs->f_g0_2d4d = &CINTg0_2e_2d4d_unrolled; - if (rys_order != nrys_roots) { - envs->f_g0_2d4d = &CINTsrg0_2e_2d4d_unrolled; - } - } else if (kbase) { - if (ibase) { - envs->f_g0_2d4d = &CINTg0_2e_ik2d4d; - } else { - envs->f_g0_2d4d = &CINTg0_2e_kj2d4d; - } - } else { - if (ibase) { - envs->f_g0_2d4d = &CINTg0_2e_il2d4d; - } else { - envs->f_g0_2d4d = &CINTg0_2e_lj2d4d; - } - } - envs->f_g0_2e = &CINTg0_2e; -} - -void CINTg2e_index_xyz(FINT *idx, const CINTEnvVars *envs) -{ - const FINT i_l = envs->i_l; - const FINT j_l = envs->j_l; - const FINT k_l = envs->k_l; - const FINT l_l = envs->l_l; - const FINT nfi = envs->nfi; - const FINT nfj = envs->nfj; - const FINT nfk = envs->nfk; - const FINT nfl = envs->nfl; - const FINT di = envs->g_stride_i; - const FINT dk = envs->g_stride_k; - const FINT dl = envs->g_stride_l; - const FINT dj = envs->g_stride_j; - FINT i, j, k, l, n; - FINT ofx, ofkx, oflx; - FINT ofy, ofky, ofly; - FINT ofz, ofkz, oflz; - FINT i_nx[CART_MAX], i_ny[CART_MAX], i_nz[CART_MAX]; - FINT j_nx[CART_MAX], j_ny[CART_MAX], j_nz[CART_MAX]; - FINT k_nx[CART_MAX], k_ny[CART_MAX], k_nz[CART_MAX]; - FINT l_nx[CART_MAX], l_ny[CART_MAX], l_nz[CART_MAX]; - - CINTcart_comp(i_nx, i_ny, i_nz, i_l); - CINTcart_comp(j_nx, j_ny, j_nz, j_l); - CINTcart_comp(k_nx, k_ny, k_nz, k_l); - CINTcart_comp(l_nx, l_ny, l_nz, l_l); - - ofx = 0; - ofy = envs->g_size; - ofz = envs->g_size * 2; - n = 0; - for (j = 0; j < nfj; j++) { - for (l = 0; l < nfl; l++) { - oflx = ofx + dj * j_nx[j] + dl * l_nx[l]; - ofly = ofy + dj * j_ny[j] + dl * l_ny[l]; - oflz = ofz + dj * j_nz[j] + dl * l_nz[l]; - for (k = 0; k < nfk; k++) { - ofkx = oflx + dk * k_nx[k]; - ofky = ofly + dk * k_ny[k]; - ofkz = oflz + dk * k_nz[k]; - switch (i_l) { - case 0: - idx[n+0] = ofkx; - idx[n+1] = ofky; - idx[n+2] = ofkz; - n += 3; - break; - case 1: - idx[n+0] = ofkx + di; - idx[n+1] = ofky; - idx[n+2] = ofkz; - idx[n+3] = ofkx; - idx[n+4] = ofky + di; - idx[n+5] = ofkz; - idx[n+6] = ofkx; - idx[n+7] = ofky; - idx[n+8] = ofkz + di; - n += 9; - break; - case 2: - idx[n+0 ] = ofkx + di*2; - idx[n+1 ] = ofky; - idx[n+2 ] = ofkz; - idx[n+3 ] = ofkx + di; - idx[n+4 ] = ofky + di; - idx[n+5 ] = ofkz; - idx[n+6 ] = ofkx + di; - idx[n+7 ] = ofky; - idx[n+8 ] = ofkz + di; - idx[n+9 ] = ofkx; - idx[n+10] = ofky + di*2; - idx[n+11] = ofkz; - idx[n+12] = ofkx; - idx[n+13] = ofky + di; - idx[n+14] = ofkz + di; - idx[n+15] = ofkx; - idx[n+16] = ofky; - idx[n+17] = ofkz + di*2; - n += 18; - break; - default: - for (i = 0; i < nfi; i++) { - idx[n+0] = ofkx + di * i_nx[i]; - idx[n+1] = ofky + di * i_ny[i]; - idx[n+2] = ofkz + di * i_nz[i]; - n += 3; - } - } - } - } - } -} - -void CINTg0_2e_2d(double *g, Rys2eT *bc, CINTEnvVars *envs) -{ - const FINT nroots = envs->nrys_roots; - const FINT nmax = envs->li_ceil + envs->lj_ceil; - const FINT mmax = envs->lk_ceil + envs->ll_ceil; - const FINT dm = envs->g2d_klmax; - const FINT dn = envs->g2d_ijmax; - FINT i, j, m, n, off; - DEF_GXYZ(double, g, gx, gy, gz); - double *p0x, *p0y, *p0z; - double *p1x, *p1y, *p1z; - double nb1, mb0; - - for (i = 0; i < nroots; i++) { - gx[i] = 1; - gy[i] = 1; - - } - - double s0x, s1x, s2x, t0x, t1x; - double s0y, s1y, s2y, t0y, t1y; - double s0z, s1z, s2z, t0z, t1z; - double c00x, c00y, c00z, c0px, c0py, c0pz, b10, b01, b00; - for (i = 0; i < nroots; i++) { - c00x = bc->c00x[i]; - c00y = bc->c00y[i]; - c00z = bc->c00z[i]; - c0px = bc->c0px[i]; - c0py = bc->c0py[i]; - c0pz = bc->c0pz[i]; - b10 = bc->b10[i]; - b01 = bc->b01[i]; - b00 = bc->b00[i]; - if (nmax > 0) { - - - - s0x = gx[i]; - s0y = gy[i]; - s0z = gz[i]; - s1x = c00x * s0x; - s1y = c00y * s0y; - s1z = c00z * s0z; - gx[i+dn] = s1x; - gy[i+dn] = s1y; - gz[i+dn] = s1z; - for (n = 1; n < nmax; ++n) { - s2x = c00x * s1x + n * b10 * s0x; - s2y = c00y * s1y + n * b10 * s0y; - s2z = c00z * s1z + n * b10 * s0z; - gx[i+(n+1)*dn] = s2x; - gy[i+(n+1)*dn] = s2y; - gz[i+(n+1)*dn] = s2z; - s0x = s1x; - s0y = s1y; - s0z = s1z; - s1x = s2x; - s1y = s2y; - s1z = s2z; - } - } - - if (mmax > 0) { - - - - s0x = gx[i]; - s0y = gy[i]; - s0z = gz[i]; - s1x = c0px * s0x; - s1y = c0py * s0y; - s1z = c0pz * s0z; - gx[i+dm] = s1x; - gy[i+dm] = s1y; - gz[i+dm] = s1z; - for (m = 1; m < mmax; ++m) { - s2x = c0px * s1x + m * b01 * s0x; - s2y = c0py * s1y + m * b01 * s0y; - s2z = c0pz * s1z + m * b01 * s0z; - gx[i+(m+1)*dm] = s2x; - gy[i+(m+1)*dm] = s2y; - gz[i+(m+1)*dm] = s2z; - s0x = s1x; - s0y = s1y; - s0z = s1z; - s1x = s2x; - s1y = s2y; - s1z = s2z; - } - - if (nmax > 0) { - - - - - s0x = gx[i+dn]; - s0y = gy[i+dn]; - s0z = gz[i+dn]; - s1x = c0px * s0x + b00 * gx[i]; - s1y = c0py * s0y + b00 * gy[i]; - s1z = c0pz * s0z + b00 * gz[i]; - gx[i+dn+dm] = s1x; - gy[i+dn+dm] = s1y; - gz[i+dn+dm] = s1z; - for (m = 1; m < mmax; ++m) { - s2x = c0px*s1x + m*b01*s0x + b00*gx[i+m*dm]; - s2y = c0py*s1y + m*b01*s0y + b00*gy[i+m*dm]; - s2z = c0pz*s1z + m*b01*s0z + b00*gz[i+m*dm]; - gx[i+dn+(m+1)*dm] = s2x; - gy[i+dn+(m+1)*dm] = s2y; - gz[i+dn+(m+1)*dm] = s2z; - s0x = s1x; - s0y = s1y; - s0z = s1z; - s1x = s2x; - s1y = s2y; - s1z = s2z; - } - } - } - - - - - for (m = 1; m <= mmax; ++m) { - off = m * dm; - j = off + i; - s0x = gx[j]; - s0y = gy[j]; - s0z = gz[j]; - s1x = gx[j + dn]; - s1y = gy[j + dn]; - s1z = gz[j + dn]; - for (n = 1; n < nmax; ++n) { - s2x = c00x*s1x + n*b10*s0x + m*b00*gx[j+n*dn-dm]; - s2y = c00y*s1y + n*b10*s0y + m*b00*gy[j+n*dn-dm]; - s2z = c00z*s1z + n*b10*s0z + m*b00*gz[j+n*dn-dm]; - gx[j+(n+1)*dn] = s2x; - gy[j+(n+1)*dn] = s2y; - gz[j+(n+1)*dn] = s2z; - s0x = s1x; - s0y = s1y; - s0z = s1z; - s1x = s2x; - s1y = s2y; - s1z = s2z; - } - } - } -} - - -void CINTg0_lj2d_4d(double *restrict g, CINTEnvVars *envs) -{ - FINT li = envs->li_ceil; - FINT lk = envs->lk_ceil; - if (li == 0 && lk == 0) { - return; - } - FINT nmax = envs->li_ceil + envs->lj_ceil; - FINT mmax = envs->lk_ceil + envs->ll_ceil; - - FINT lj = envs->lj_ceil; - FINT nroots = envs->nrys_roots; - FINT i, j, k, l, ptr, n; - FINT di = envs->g_stride_i; - FINT dk = envs->g_stride_k; - FINT dl = envs->g_stride_l; - FINT dj = envs->g_stride_j; - double *rirj = envs->rirj; - double *rkrl = envs->rkrl; - DEF_GXYZ(double, g, gx, gy, gz); - double *p1x, *p1y, *p1z, *p2x, *p2y, *p2z; - double rx, ry, rz; - - - rx = rirj[0]; - ry = rirj[1]; - rz = rirj[2]; - p1x = gx - di; - p1y = gy - di; - p1z = gz - di; - p2x = gx - di + dj; - p2y = gy - di + dj; - p2z = gz - di + dj; - for (i = 1; i <= li; i++) { - for (j = 0; j <= nmax-i; j++) { - for (l = 0; l <= mmax; l++) { - ptr = j*dj + l*dl + i*di; - for (n = ptr; n < ptr+nroots; n++) { - gx[n] = rx * p1x[n] + p2x[n]; - gy[n] = ry * p1y[n] + p2y[n]; - gz[n] = rz * p1z[n] + p2z[n]; - } - } } } - - - rx = rkrl[0]; - ry = rkrl[1]; - rz = rkrl[2]; - p1x = gx - dk; - p1y = gy - dk; - p1z = gz - dk; - p2x = gx - dk + dl; - p2y = gy - dk + dl; - p2z = gz - dk + dl; - for (j = 0; j <= lj; j++) { - for (k = 1; k <= lk; k++) { - for (l = 0; l <= mmax-k; l++) { - ptr = j*dj + l*dl + k*dk; - for (n = ptr; n < ptr+dk; n++) { - gx[n] = rx * p1x[n] + p2x[n]; - gy[n] = ry * p1y[n] + p2y[n]; - gz[n] = rz * p1z[n] + p2z[n]; - } - } } } -} - -void CINTg0_kj2d_4d(double *restrict g, CINTEnvVars *envs) -{ - FINT li = envs->li_ceil; - FINT ll = envs->ll_ceil; - if (li == 0 && ll == 0) { - return; - } - FINT nmax = envs->li_ceil + envs->lj_ceil; - FINT mmax = envs->lk_ceil + envs->ll_ceil; - - FINT lj = envs->lj_ceil; - FINT nroots = envs->nrys_roots; - FINT i, j, k, l, ptr, n; - FINT di = envs->g_stride_i; - FINT dk = envs->g_stride_k; - FINT dl = envs->g_stride_l; - FINT dj = envs->g_stride_j; - double *rirj = envs->rirj; - double *rkrl = envs->rkrl; - DEF_GXYZ(double, g, gx, gy, gz); - double *p1x, *p1y, *p1z, *p2x, *p2y, *p2z; - double rx, ry, rz; - - - rx = rirj[0]; - ry = rirj[1]; - rz = rirj[2]; - p1x = gx - di; - p1y = gy - di; - p1z = gz - di; - p2x = gx - di + dj; - p2y = gy - di + dj; - p2z = gz - di + dj; - for (i = 1; i <= li; i++) { - for (j = 0; j <= nmax-i; j++) { - for (k = 0; k <= mmax; k++) { - ptr = j*dj + k*dk + i*di; - for (n = ptr; n < ptr+nroots; n++) { - gx[n] = rx * p1x[n] + p2x[n]; - gy[n] = ry * p1y[n] + p2y[n]; - gz[n] = rz * p1z[n] + p2z[n]; - } - } } } - - - rx = rkrl[0]; - ry = rkrl[1]; - rz = rkrl[2]; - p1x = gx - dl; - p1y = gy - dl; - p1z = gz - dl; - p2x = gx - dl + dk; - p2y = gy - dl + dk; - p2z = gz - dl + dk; - for (j = 0; j <= lj; j++) { - for (l = 1; l <= ll; l++) { - for (k = 0; k <= mmax-l; k++) { - ptr = j*dj + l*dl + k*dk; - for (n = ptr; n < ptr+dk; n++) { - gx[n] = rx * p1x[n] + p2x[n]; - gy[n] = ry * p1y[n] + p2y[n]; - gz[n] = rz * p1z[n] + p2z[n]; - } - } } } -} - -void CINTg0_il2d_4d(double *restrict g, CINTEnvVars *envs) -{ - FINT lk = envs->lk_ceil; - FINT lj = envs->lj_ceil; - if (lj == 0 && lk == 0) { - return; - } - FINT nmax = envs->li_ceil + envs->lj_ceil; - FINT mmax = envs->lk_ceil + envs->ll_ceil; - - FINT ll = envs->ll_ceil; - FINT nroots = envs->nrys_roots; - FINT i, j, k, l, ptr, n; - FINT di = envs->g_stride_i; - FINT dk = envs->g_stride_k; - FINT dl = envs->g_stride_l; - FINT dj = envs->g_stride_j; - double *rirj = envs->rirj; - double *rkrl = envs->rkrl; - DEF_GXYZ(double, g, gx, gy, gz); - double *p1x, *p1y, *p1z, *p2x, *p2y, *p2z; - double rx, ry, rz; - - - rx = rkrl[0]; - ry = rkrl[1]; - rz = rkrl[2]; - p1x = gx - dk; - p1y = gy - dk; - p1z = gz - dk; - p2x = gx - dk + dl; - p2y = gy - dk + dl; - p2z = gz - dk + dl; - for (k = 1; k <= lk; k++) { - for (l = 0; l <= mmax-k; l++) { - for (i = 0; i <= nmax; i++) { - ptr = l*dl + k*dk + i*di; - for (n = ptr; n < ptr+nroots; n++) { - gx[n] = rx * p1x[n] + p2x[n]; - gy[n] = ry * p1y[n] + p2y[n]; - gz[n] = rz * p1z[n] + p2z[n]; - } - } } } - - - rx = rirj[0]; - ry = rirj[1]; - rz = rirj[2]; - p1x = gx - dj; - p1y = gy - dj; - p1z = gz - dj; - p2x = gx - dj + di; - p2y = gy - dj + di; - p2z = gz - dj + di; - for (j = 1; j <= lj; j++) { - for (l = 0; l <= ll; l++) { - for (k = 0; k <= lk; k++) { - ptr = j*dj + l*dl + k*dk; - for (n = ptr; n < ptr+dk-di*j; n++) { - gx[n] = rx * p1x[n] + p2x[n]; - gy[n] = ry * p1y[n] + p2y[n]; - gz[n] = rz * p1z[n] + p2z[n]; - } - } } } -} - -void CINTg0_ik2d_4d(double *restrict g, CINTEnvVars *envs) -{ - FINT lj = envs->lj_ceil; - FINT ll = envs->ll_ceil; - if (lj == 0 && ll == 0) { - return; - } - FINT nmax = envs->li_ceil + envs->lj_ceil; - FINT mmax = envs->lk_ceil + envs->ll_ceil; - - FINT lk = envs->lk_ceil; - FINT nroots = envs->nrys_roots; - FINT i, j, k, l, ptr, n; - FINT di = envs->g_stride_i; - FINT dk = envs->g_stride_k; - FINT dl = envs->g_stride_l; - FINT dj = envs->g_stride_j; - double *rirj = envs->rirj; - double *rkrl = envs->rkrl; - DEF_GXYZ(double, g, gx, gy, gz); - double *p1x, *p1y, *p1z, *p2x, *p2y, *p2z; - double rx, ry, rz; - - - rx = rkrl[0]; - ry = rkrl[1]; - rz = rkrl[2]; - p1x = gx - dl; - p1y = gy - dl; - p1z = gz - dl; - p2x = gx - dl + dk; - p2y = gy - dl + dk; - p2z = gz - dl + dk; - for (l = 1; l <= ll; l++) { - - - for (k = 0; k <= mmax-l; k++) { - for (i = 0; i <= nmax; i++) { - ptr = l*dl + k*dk + i*di; - for (n = ptr; n < ptr+nroots; n++) { - gx[n] = rx * p1x[n] + p2x[n]; - gy[n] = ry * p1y[n] + p2y[n]; - gz[n] = rz * p1z[n] + p2z[n]; - } - } } - } - - - rx = rirj[0]; - ry = rirj[1]; - rz = rirj[2]; - p1x = gx - dj; - p1y = gy - dj; - p1z = gz - dj; - p2x = gx - dj + di; - p2y = gy - dj + di; - p2z = gz - dj + di; - for (j = 1; j <= lj; j++) { - for (l = 0; l <= ll; l++) { - for (k = 0; k <= lk; k++) { - ptr = j*dj + l*dl + k*dk; - for (n = ptr; n < ptr+dk-di*j; n++) { - gx[n] = rx * p1x[n] + p2x[n]; - gy[n] = ry * p1y[n] + p2y[n]; - gz[n] = rz * p1z[n] + p2z[n]; - } - } } } -} - -static inline void _g0_2d4d_0000(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) -{ - g[0] = 1; - g[1] = 1; - -} - -static inline void _g0_2d4d_0001(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) -{ - double *cpx = bc->c0px; - double *cpy = bc->c0py; - double *cpz = bc->c0pz; - g[0] = 1; - g[1] = cpx[0]; - g[2] = 1; - g[3] = cpy[0]; - - g[5] = cpz[0] * g[4]; -} - -static inline void _g0_2d4d_0002(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) -{ - double *cpx = bc->c0px; - double *cpy = bc->c0py; - double *cpz = bc->c0pz; - double *b01 = bc->b01; - g[0] = 1; - g[1] = 1; - g[2] = cpx[0]; - g[3] = cpx[1]; - g[4] = cpx[0] * cpx[0] + b01[0]; - g[5] = cpx[1] * cpx[1] + b01[1]; - g[6] = 1; - g[7] = 1; - g[8] = cpy[0]; - g[9] = cpy[1]; - g[10] = cpy[0] * cpy[0] + b01[0]; - g[11] = cpy[1] * cpy[1] + b01[1]; - - - g[14] = cpz[0] * g[12]; - g[15] = cpz[1] * g[13]; - g[16] = cpz[0] * g[14] + b01[0] * g[12]; - g[17] = cpz[1] * g[15] + b01[1] * g[13]; -} - -static inline void _g0_2d4d_0003(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) -{ - double *cpx = bc->c0px; - double *cpy = bc->c0py; - double *cpz = bc->c0pz; - double *b01 = bc->b01; - g[0] = 1; - g[1] = 1; - g[2] = cpx[0]; - g[3] = cpx[1]; - g[4] = cpx[0] * cpx[0] + b01[0]; - g[5] = cpx[1] * cpx[1] + b01[1]; - g[6] = cpx[0] * (g[4] + 2 * b01[0]); - g[7] = cpx[1] * (g[5] + 2 * b01[1]); - g[8] = 1; - g[9] = 1; - g[10] = cpy[0]; - g[11] = cpy[1]; - g[12] = cpy[0] * cpy[0] + b01[0]; - g[13] = cpy[1] * cpy[1] + b01[1]; - g[14] = cpy[0] * (g[12] + 2 * b01[0]); - g[15] = cpy[1] * (g[13] + 2 * b01[1]); - - - g[18] = cpz[0] * g[16]; - g[19] = cpz[1] * g[17]; - g[20] = cpz[0] * g[18] + b01[0] * g[16]; - g[21] = cpz[1] * g[19] + b01[1] * g[17]; - g[22] = cpz[0] * g[20] + 2 * b01[0] * g[18]; - g[23] = cpz[1] * g[21] + 2 * b01[1] * g[19]; -} - -static inline void _g0_2d4d_0010(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) -{ - double *cpx = bc->c0px; - double *cpy = bc->c0py; - double *cpz = bc->c0pz; - g[0] = 1; - g[1] = cpx[0]; - g[2] = 1; - g[3] = cpy[0]; - - g[5] = cpz[0] * g[4]; -} - -static inline void _g0_2d4d_0011(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) -{ - double *cpx = bc->c0px; - double *cpy = bc->c0py; - double *cpz = bc->c0pz; - double *b01 = bc->b01; - double xkxl = envs->rkrl[0]; - double ykyl = envs->rkrl[1]; - double zkzl = envs->rkrl[2]; - g[0] = 1; - g[1] = 1; - g[4] = cpx[0]; - g[5] = cpx[1]; - g[6] = cpx[0] * (xkxl + cpx[0]) + b01[0]; - g[7] = cpx[1] * (xkxl + cpx[1]) + b01[1]; - g[2] = xkxl + cpx[0]; - g[3] = xkxl + cpx[1]; - g[12] = 1; - g[13] = 1; - g[16] = cpy[0]; - g[17] = cpy[1]; - g[18] = cpy[0] * (ykyl + cpy[0]) + b01[0]; - g[19] = cpy[1] * (ykyl + cpy[1]) + b01[1]; - g[14] = ykyl + cpy[0]; - g[15] = ykyl + cpy[1]; - - - g[28] = cpz[0] * g[24]; - g[29] = cpz[1] * g[25]; - g[30] = g[28] * (zkzl + cpz[0]) + b01[0] * g[24]; - g[31] = g[29] * (zkzl + cpz[1]) + b01[1] * g[25]; - g[26] = g[24] * (zkzl + cpz[0]); - g[27] = g[25] * (zkzl + cpz[1]); -} - -static inline void _g0_2d4d_0012(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) -{ - double *cpx = bc->c0px; - double *cpy = bc->c0py; - double *cpz = bc->c0pz; - double *b01 = bc->b01; - double xkxl = envs->rkrl[0]; - double ykyl = envs->rkrl[1]; - double zkzl = envs->rkrl[2]; - g[0] = 1; - g[1] = 1; - g[4] = cpx[0]; - g[5] = cpx[1]; - g[8] = cpx[0] * cpx[0] + b01[0]; - g[9] = cpx[1] * cpx[1] + b01[1]; - g[10] = g[8] * (xkxl + cpx[0]) + cpx[0] * 2 * b01[0]; - g[11] = g[9] * (xkxl + cpx[1]) + cpx[1] * 2 * b01[1]; - g[6] = cpx[0] * (xkxl + cpx[0]) + b01[0]; - g[7] = cpx[1] * (xkxl + cpx[1]) + b01[1]; - g[2] = xkxl + cpx[0]; - g[3] = xkxl + cpx[1]; - g[16] = 1; - g[17] = 1; - g[20] = cpy[0]; - g[21] = cpy[1]; - g[24] = cpy[0] * cpy[0] + b01[0]; - g[25] = cpy[1] * cpy[1] + b01[1]; - g[26] = g[24] * (ykyl + cpy[0]) + cpy[0] * 2 * b01[0]; - g[27] = g[25] * (ykyl + cpy[1]) + cpy[1] * 2 * b01[1]; - g[22] = cpy[0] * (ykyl + cpy[0]) + b01[0]; - g[23] = cpy[1] * (ykyl + cpy[1]) + b01[1]; - g[18] = ykyl + cpy[0]; - g[19] = ykyl + cpy[1]; - - - g[36] = cpz[0] * g[32]; - g[37] = cpz[1] * g[33]; - g[40] = cpz[0] * g[36] + b01[0] * g[32]; - g[41] = cpz[1] * g[37] + b01[1] * g[33]; - g[42] = g[40] * (zkzl + cpz[0]) + 2 * b01[0] * g[36]; - g[43] = g[41] * (zkzl + cpz[1]) + 2 * b01[1] * g[37]; - g[38] = g[36] * (zkzl + cpz[0]) + b01[0] * g[32]; - g[39] = g[37] * (zkzl + cpz[1]) + b01[1] * g[33]; - g[34] = g[32] * (zkzl + cpz[0]); - g[35] = g[33] * (zkzl + cpz[1]); -} - -static inline void _g0_2d4d_0020(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) -{ - double *cpx = bc->c0px; - double *cpy = bc->c0py; - double *cpz = bc->c0pz; - double *b01 = bc->b01; - g[0] = 1; - g[1] = 1; - g[2] = cpx[0]; - g[3] = cpx[1]; - g[4] = cpx[0] * cpx[0] + b01[0]; - g[5] = cpx[1] * cpx[1] + b01[1]; - g[6] = 1; - g[7] = 1; - g[8] = cpy[0]; - g[9] = cpy[1]; - g[10] = cpy[0] * cpy[0] + b01[0]; - g[11] = cpy[1] * cpy[1] + b01[1]; - - - g[14] = cpz[0] * g[12]; - g[15] = cpz[1] * g[13]; - g[16] = cpz[0] * g[14] + b01[0] * g[12]; - g[17] = cpz[1] * g[15] + b01[1] * g[13]; -} - -static inline void _g0_2d4d_0021(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) -{ - double *cpx = bc->c0px; - double *cpy = bc->c0py; - double *cpz = bc->c0pz; - double *b01 = bc->b01; - double xkxl = envs->rkrl[0]; - double ykyl = envs->rkrl[1]; - double zkzl = envs->rkrl[2]; - g[0] = 1; - g[1] = 1; - g[2] = cpx[0]; - g[3] = cpx[1]; - g[4] = cpx[0] * cpx[0] + b01[0]; - g[5] = cpx[1] * cpx[1] + b01[1]; - g[8] = xkxl + cpx[0]; - g[9] = xkxl + cpx[1]; - g[10] = cpx[0] * (xkxl + cpx[0]) + b01[0]; - g[11] = cpx[1] * (xkxl + cpx[1]) + b01[1]; - g[12] = g[4] * (xkxl + cpx[0]) + cpx[0] * 2 * b01[0]; - g[13] = g[5] * (xkxl + cpx[1]) + cpx[1] * 2 * b01[1]; - g[16] = 1; - g[17] = 1; - g[18] = cpy[0]; - g[19] = cpy[1]; - g[20] = cpy[0] * cpy[0] + b01[0]; - g[21] = cpy[1] * cpy[1] + b01[1]; - g[24] = ykyl + cpy[0]; - g[25] = ykyl + cpy[1]; - g[26] = cpy[0] * (ykyl + cpy[0]) + b01[0]; - g[27] = cpy[1] * (ykyl + cpy[1]) + b01[1]; - g[28] = g[20] * (ykyl + cpy[0]) + cpy[0] * 2 * b01[0]; - g[29] = g[21] * (ykyl + cpy[1]) + cpy[1] * 2 * b01[1]; - - - g[34] = cpz[0] * g[32]; - g[35] = cpz[1] * g[33]; - g[36] = cpz[0] * g[34] + b01[0] * g[32]; - g[37] = cpz[1] * g[35] + b01[1] * g[33]; - g[40] = g[32] * (zkzl + cpz[0]); - g[41] = g[33] * (zkzl + cpz[1]); - g[42] = g[34] * (zkzl + cpz[0]) + b01[0] * g[32]; - g[43] = g[35] * (zkzl + cpz[1]) + b01[1] * g[33]; - g[44] = g[36] * (zkzl + cpz[0]) + 2 * b01[0] * g[34]; - g[45] = g[37] * (zkzl + cpz[1]) + 2 * b01[1] * g[35]; -} - -static inline void _g0_2d4d_0030(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) -{ - double *cpx = bc->c0px; - double *cpy = bc->c0py; - double *cpz = bc->c0pz; - double *b01 = bc->b01; - g[0] = 1; - g[1] = 1; - g[2] = cpx[0]; - g[3] = cpx[1]; - g[4] = cpx[0] * cpx[0] + b01[0]; - g[5] = cpx[1] * cpx[1] + b01[1]; - g[6] = cpx[0] * (g[4] + 2 * b01[0]); - g[7] = cpx[1] * (g[5] + 2 * b01[1]); - g[8] = 1; - g[9] = 1; - g[10] = cpy[0]; - g[11] = cpy[1]; - g[12] = cpy[0] * cpy[0] + b01[0]; - g[13] = cpy[1] * cpy[1] + b01[1]; - g[14] = cpy[0] * (g[12] + 2 * b01[0]); - g[15] = cpy[1] * (g[13] + 2 * b01[1]); - - - g[18] = cpz[0] * g[16]; - g[19] = cpz[1] * g[17]; - g[20] = cpz[0] * g[18] + b01[0] * g[16]; - g[21] = cpz[1] * g[19] + b01[1] * g[17]; - g[22] = cpz[0] * g[20] + 2 * b01[0] * g[18]; - g[23] = cpz[1] * g[21] + 2 * b01[1] * g[19]; -} - -static inline void _g0_2d4d_0100(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) -{ - double *c0x = bc->c00x; - double *c0y = bc->c00y; - double *c0z = bc->c00z; - g[0] = 1; - g[1] = c0x[0]; - g[2] = 1; - g[3] = c0y[0]; - - g[5] = c0z[0] * g[4]; -} - -static inline void _g0_2d4d_0101(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) -{ - double *c0x = bc->c00x; - double *c0y = bc->c00y; - double *c0z = bc->c00z; - double *cpx = bc->c0px; - double *cpy = bc->c0py; - double *cpz = bc->c0pz; - double *b00 = bc->b00; - g[0] = 1; - g[1] = 1; - g[2] = cpx[0]; - g[3] = cpx[1]; - g[4] = c0x[0]; - g[5] = c0x[1]; - g[6] = cpx[0] * c0x[0] + b00[0]; - g[7] = cpx[1] * c0x[1] + b00[1]; - g[8] = 1; - g[9] = 1; - g[10] = cpy[0]; - g[11] = cpy[1]; - g[12] = c0y[0]; - g[13] = c0y[1]; - g[14] = cpy[0] * c0y[0] + b00[0]; - g[15] = cpy[1] * c0y[1] + b00[1]; - - - g[18] = cpz[0] * g[16]; - g[19] = cpz[1] * g[17]; - g[20] = c0z[0] * g[16]; - g[21] = c0z[1] * g[17]; - g[22] = cpz[0] * g[20] + b00[0] * g[16]; - g[23] = cpz[1] * g[21] + b00[1] * g[17]; -} - -static inline void _g0_2d4d_0102(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) -{ - double *c0x = bc->c00x; - double *c0y = bc->c00y; - double *c0z = bc->c00z; - double *cpx = bc->c0px; - double *cpy = bc->c0py; - double *cpz = bc->c0pz; - double *b00 = bc->b00; - double *b01 = bc->b01; - g[0] = 1; - g[1] = 1; - g[2] = cpx[0]; - g[3] = cpx[1]; - g[6] = c0x[0]; - g[7] = c0x[1]; - g[4] = cpx[0] * cpx[0] + b01[0]; - g[5] = cpx[1] * cpx[1] + b01[1]; - g[8] = cpx[0] * c0x[0] + b00[0]; - g[9] = cpx[1] * c0x[1] + b00[1]; - g[10] = cpx[0] * (g[8] + b00[0]) + b01[0] * c0x[0]; - g[11] = cpx[1] * (g[9] + b00[1]) + b01[1] * c0x[1]; - g[12] = 1; - g[13] = 1; - g[14] = cpy[0]; - g[15] = cpy[1]; - g[18] = c0y[0]; - g[19] = c0y[1]; - g[16] = cpy[0] * cpy[0] + b01[0]; - g[17] = cpy[1] * cpy[1] + b01[1]; - g[20] = cpy[0] * c0y[0] + b00[0]; - g[21] = cpy[1] * c0y[1] + b00[1]; - g[22] = cpy[0] * (g[20] + b00[0]) + b01[0] * c0y[0]; - g[23] = cpy[1] * (g[21] + b00[1]) + b01[1] * c0y[1]; - - - g[26] = cpz[0] * g[24]; - g[27] = cpz[1] * g[25]; - g[30] = c0z[0] * g[24]; - g[31] = c0z[1] * g[25]; - g[28] = cpz[0] * g[26] + b01[0] * g[24]; - g[29] = cpz[1] * g[27] + b01[1] * g[25]; - g[32] = cpz[0] * g[30] + b00[0] * g[24]; - g[33] = cpz[1] * g[31] + b00[1] * g[25]; - g[34] = cpz[0] * g[32] + b01[0] * g[30] + b00[0] * g[26]; - g[35] = cpz[1] * g[33] + b01[1] * g[31] + b00[1] * g[27]; -} - -static inline void _g0_2d4d_0110(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) -{ - double *c0x = bc->c00x; - double *c0y = bc->c00y; - double *c0z = bc->c00z; - double *cpx = bc->c0px; - double *cpy = bc->c0py; - double *cpz = bc->c0pz; - double *b00 = bc->b00; - g[0] = 1; - g[1] = 1; - g[2] = cpx[0]; - g[3] = cpx[1]; - g[4] = c0x[0]; - g[5] = c0x[1]; - g[6] = cpx[0] * c0x[0] + b00[0]; - g[7] = cpx[1] * c0x[1] + b00[1]; - g[8] = 1; - g[9] = 1; - g[10] = cpy[0]; - g[11] = cpy[1]; - g[12] = c0y[0]; - g[13] = c0y[1]; - g[14] = cpy[0] * c0y[0] + b00[0]; - g[15] = cpy[1] * c0y[1] + b00[1]; - - - g[18] = cpz[0] * g[16]; - g[19] = cpz[1] * g[17]; - g[20] = c0z[0] * g[16]; - g[21] = c0z[1] * g[17]; - g[22] = cpz[0] * g[20] + b00[0] * g[16]; - g[23] = cpz[1] * g[21] + b00[1] * g[17]; -} - -static inline void _g0_2d4d_0111(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) -{ - double *c0x = bc->c00x; - double *c0y = bc->c00y; - double *c0z = bc->c00z; - double *cpx = bc->c0px; - double *cpy = bc->c0py; - double *cpz = bc->c0pz; - double *b00 = bc->b00; - double *b01 = bc->b01; - double xkxl = envs->rkrl[0]; - double ykyl = envs->rkrl[1]; - double zkzl = envs->rkrl[2]; - g[0] = 1; - g[1] = 1; - g[12] = c0x[0]; - g[13] = c0x[1]; - g[4] = cpx[0]; - g[5] = cpx[1]; - g[16] = cpx[0] * c0x[0] + b00[0]; - g[17] = cpx[1] * c0x[1] + b00[1]; - g[6] = cpx[0] * (xkxl + cpx[0]) + b01[0]; - g[7] = cpx[1] * (xkxl + cpx[1]) + b01[1]; - g[18] = g[16] * (xkxl + cpx[0]) + cpx[0] * b00[0] + b01[0] * c0x[0]; - g[19] = g[17] * (xkxl + cpx[1]) + cpx[1] * b00[1] + b01[1] * c0x[1]; - g[2] = xkxl + cpx[0]; - g[3] = xkxl + cpx[1]; - g[14] = c0x[0] * (xkxl + cpx[0]) + b00[0]; - g[15] = c0x[1] * (xkxl + cpx[1]) + b00[1]; - g[24] = 1; - g[25] = 1; - g[36] = c0y[0]; - g[37] = c0y[1]; - g[28] = cpy[0]; - g[29] = cpy[1]; - g[40] = cpy[0] * c0y[0] + b00[0]; - g[41] = cpy[1] * c0y[1] + b00[1]; - g[30] = cpy[0] * (ykyl + cpy[0]) + b01[0]; - g[31] = cpy[1] * (ykyl + cpy[1]) + b01[1]; - g[42] = g[40] * (ykyl + cpy[0]) + cpy[0] * b00[0] + b01[0] * c0y[0]; - g[43] = g[41] * (ykyl + cpy[1]) + cpy[1] * b00[1] + b01[1] * c0y[1]; - g[26] = ykyl + cpy[0]; - g[27] = ykyl + cpy[1]; - g[38] = c0y[0] * (ykyl + cpy[0]) + b00[0]; - g[39] = c0y[1] * (ykyl + cpy[1]) + b00[1]; - - - g[60] = c0z[0] * g[48]; - g[61] = c0z[1] * g[49]; - g[52] = cpz[0] * g[48]; - g[53] = cpz[1] * g[49]; - g[64] = cpz[0] * g[60] + b00[0] * g[48]; - g[65] = cpz[1] * g[61] + b00[1] * g[49]; - g[54] = g[52] * (zkzl + cpz[0]) + b01[0] * g[48]; - g[55] = g[53] * (zkzl + cpz[1]) + b01[1] * g[49]; - g[66] = g[64] * (zkzl + cpz[0]) + b01[0] * g[60] + b00[0] * g[52]; - g[67] = g[65] * (zkzl + cpz[1]) + b01[1] * g[61] + b00[1] * g[53]; - g[50] = g[48] * (zkzl + cpz[0]); - g[51] = g[49] * (zkzl + cpz[1]); - g[62] = g[60] * (zkzl + cpz[0]) + b00[0] * g[48]; - g[63] = g[61] * (zkzl + cpz[1]) + b00[1] * g[49]; -} - -static inline void _g0_2d4d_0120(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) -{ - double *c0x = bc->c00x; - double *c0y = bc->c00y; - double *c0z = bc->c00z; - double *cpx = bc->c0px; - double *cpy = bc->c0py; - double *cpz = bc->c0pz; - double *b00 = bc->b00; - double *b01 = bc->b01; - g[0] = 1; - g[1] = 1; - g[2] = cpx[0]; - g[3] = cpx[1]; - g[6] = c0x[0]; - g[7] = c0x[1]; - g[4] = cpx[0] * cpx[0] + b01[0]; - g[5] = cpx[1] * cpx[1] + b01[1]; - g[8] = cpx[0] * c0x[0] + b00[0]; - g[9] = cpx[1] * c0x[1] + b00[1]; - g[10] = cpx[0] * (g[8] + b00[0]) + b01[0] * c0x[0]; - g[11] = cpx[1] * (g[9] + b00[1]) + b01[1] * c0x[1]; - g[12] = 1; - g[13] = 1; - g[14] = cpy[0]; - g[15] = cpy[1]; - g[18] = c0y[0]; - g[19] = c0y[1]; - g[16] = cpy[0] * cpy[0] + b01[0]; - g[17] = cpy[1] * cpy[1] + b01[1]; - g[20] = cpy[0] * c0y[0] + b00[0]; - g[21] = cpy[1] * c0y[1] + b00[1]; - g[22] = cpy[0] * (g[20] + b00[0]) + b01[0] * c0y[0]; - g[23] = cpy[1] * (g[21] + b00[1]) + b01[1] * c0y[1]; - - - g[26] = cpz[0] * g[24]; - g[27] = cpz[1] * g[25]; - g[30] = c0z[0] * g[24]; - g[31] = c0z[1] * g[25]; - g[28] = cpz[0] * g[26] + b01[0] * g[24]; - g[29] = cpz[1] * g[27] + b01[1] * g[25]; - g[32] = cpz[0] * g[30] + b00[0] * g[24]; - g[33] = cpz[1] * g[31] + b00[1] * g[25]; - g[34] = cpz[0] * g[32] + b01[0] * g[30] + b00[0] * g[26]; - g[35] = cpz[1] * g[33] + b01[1] * g[31] + b00[1] * g[27]; -} - -static inline void _g0_2d4d_0200(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) -{ - double *c0x = bc->c00x; - double *c0y = bc->c00y; - double *c0z = bc->c00z; - double *b10 = bc->b10; - g[0] = 1; - g[1] = 1; - g[2] = c0x[0]; - g[3] = c0x[1]; - g[4] = c0x[0] * c0x[0] + b10[0]; - g[5] = c0x[1] * c0x[1] + b10[1]; - g[6] = 1; - g[7] = 1; - g[8] = c0y[0]; - g[9] = c0y[1]; - g[10] = c0y[0] * c0y[0] + b10[0]; - g[11] = c0y[1] * c0y[1] + b10[1]; - - - g[14] = c0z[0] * g[12]; - g[15] = c0z[1] * g[13]; - g[16] = c0z[0] * g[14] + b10[0] * g[12]; - g[17] = c0z[1] * g[15] + b10[1] * g[13]; -} - -static inline void _g0_2d4d_0201(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) -{ - double *c0x = bc->c00x; - double *c0y = bc->c00y; - double *c0z = bc->c00z; - double *cpx = bc->c0px; - double *cpy = bc->c0py; - double *cpz = bc->c0pz; - double *b00 = bc->b00; - double *b10 = bc->b10; - g[0] = 1; - g[1] = 1; - g[4] = c0x[0]; - g[5] = c0x[1]; - g[8] = c0x[0] * c0x[0] + b10[0]; - g[9] = c0x[1] * c0x[1] + b10[1]; - g[2] = cpx[0]; - g[3] = cpx[1]; - g[6] = cpx[0] * c0x[0] + b00[0]; - g[7] = cpx[1] * c0x[1] + b00[1]; - g[10] = c0x[0] * (g[6] + b00[0]) + b10[0] * cpx[0]; - g[11] = c0x[1] * (g[7] + b00[1]) + b10[1] * cpx[1]; - g[12] = 1; - g[13] = 1; - g[16] = c0y[0]; - g[17] = c0y[1]; - g[20] = c0y[0] * c0y[0] + b10[0]; - g[21] = c0y[1] * c0y[1] + b10[1]; - g[14] = cpy[0]; - g[15] = cpy[1]; - g[18] = cpy[0] * c0y[0] + b00[0]; - g[19] = cpy[1] * c0y[1] + b00[1]; - g[22] = c0y[0] * (g[18] + b00[0]) + b10[0] * cpy[0]; - g[23] = c0y[1] * (g[19] + b00[1]) + b10[1] * cpy[1]; - - - g[28] = c0z[0] * g[24]; - g[29] = c0z[1] * g[25]; - g[32] = c0z[0] * g[28] + b10[0] * g[24]; - g[33] = c0z[1] * g[29] + b10[1] * g[25]; - g[26] = cpz[0] * g[24]; - g[27] = cpz[1] * g[25]; - g[30] = cpz[0] * g[28] + b00[0] * g[24]; - g[31] = cpz[1] * g[29] + b00[1] * g[25]; - g[34] = c0z[0] * g[30] + b10[0] * g[26] + b00[0] * g[28]; - g[35] = c0z[1] * g[31] + b10[1] * g[27] + b00[1] * g[29]; -} - -static inline void _g0_2d4d_0210(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) -{ - double *c0x = bc->c00x; - double *c0y = bc->c00y; - double *c0z = bc->c00z; - double *cpx = bc->c0px; - double *cpy = bc->c0py; - double *cpz = bc->c0pz; - double *b00 = bc->b00; - double *b10 = bc->b10; - g[0] = 1; - g[1] = 1; - g[2] = cpx[0]; - g[3] = cpx[1]; - g[4] = c0x[0]; - g[5] = c0x[1]; - g[6] = cpx[0] * c0x[0] + b00[0]; - g[7] = cpx[1] * c0x[1] + b00[1]; - g[8] = c0x[0] * c0x[0] + b10[0]; - g[9] = c0x[1] * c0x[1] + b10[1]; - g[10] = c0x[0] * (g[6] + b00[0]) + b10[0] * cpx[0]; - g[11] = c0x[1] * (g[7] + b00[1]) + b10[1] * cpx[1]; - g[12] = 1; - g[13] = 1; - g[14] = cpy[0]; - g[15] = cpy[1]; - g[16] = c0y[0]; - g[17] = c0y[1]; - g[18] = cpy[0] * c0y[0] + b00[0]; - g[19] = cpy[1] * c0y[1] + b00[1]; - g[20] = c0y[0] * c0y[0] + b10[0]; - g[21] = c0y[1] * c0y[1] + b10[1]; - g[22] = c0y[0] * (g[18] + b00[0]) + b10[0] * cpy[0]; - g[23] = c0y[1] * (g[19] + b00[1]) + b10[1] * cpy[1]; - - - g[26] = cpz[0] * g[24]; - g[27] = cpz[1] * g[25]; - g[28] = c0z[0] * g[24]; - g[29] = c0z[1] * g[25]; - g[30] = cpz[0] * g[28] + b00[0] * g[24]; - g[31] = cpz[1] * g[29] + b00[1] * g[25]; - g[32] = c0z[0] * g[28] + b10[0] * g[24]; - g[33] = c0z[1] * g[29] + b10[1] * g[25]; - g[34] = c0z[0] * g[30] + b10[0] * g[26] + b00[0] * g[28]; - g[35] = c0z[1] * g[31] + b10[1] * g[27] + b00[1] * g[29]; -} - -static inline void _g0_2d4d_0300(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) -{ - double *c0x = bc->c00x; - double *c0y = bc->c00y; - double *c0z = bc->c00z; - double *b10 = bc->b10; - g[0] = 1; - g[1] = 1; - g[2] = c0x[0]; - g[3] = c0x[1]; - g[4] = c0x[0] * c0x[0] + b10[0]; - g[5] = c0x[1] * c0x[1] + b10[1]; - g[6] = c0x[0] * (g[4] + 2 * b10[0]); - g[7] = c0x[1] * (g[5] + 2 * b10[1]); - g[8] = 1; - g[9] = 1; - g[10] = c0y[0]; - g[11] = c0y[1]; - g[12] = c0y[0] * c0y[0] + b10[0]; - g[13] = c0y[1] * c0y[1] + b10[1]; - g[14] = c0y[0] * (g[12] + 2 * b10[0]); - g[15] = c0y[1] * (g[13] + 2 * b10[1]); - - - g[18] = c0z[0] * g[16]; - g[19] = c0z[1] * g[17]; - g[20] = c0z[0] * g[18] + b10[0] * g[16]; - g[21] = c0z[1] * g[19] + b10[1] * g[17]; - g[22] = c0z[0] * g[20] + 2 * b10[0] * g[18]; - g[23] = c0z[1] * g[21] + 2 * b10[1] * g[19]; -} - -static inline void _g0_2d4d_1000(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) -{ - double *c0x = bc->c00x; - double *c0y = bc->c00y; - double *c0z = bc->c00z; - g[0] = 1; - g[1] = c0x[0]; - g[2] = 1; - g[3] = c0y[0]; - - g[5] = c0z[0] * g[4]; -} - -static inline void _g0_2d4d_1001(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) -{ - double *c0x = bc->c00x; - double *c0y = bc->c00y; - double *c0z = bc->c00z; - double *cpx = bc->c0px; - double *cpy = bc->c0py; - double *cpz = bc->c0pz; - double *b00 = bc->b00; - g[0] = 1; - g[1] = 1; - g[2] = c0x[0]; - g[3] = c0x[1]; - g[4] = cpx[0]; - g[5] = cpx[1]; - g[6] = cpx[0] * c0x[0] + b00[0]; - g[7] = cpx[1] * c0x[1] + b00[1]; - g[8] = 1; - g[9] = 1; - g[10] = c0y[0]; - g[11] = c0y[1]; - g[12] = cpy[0]; - g[13] = cpy[1]; - g[14] = cpy[0] * c0y[0] + b00[0]; - g[15] = cpy[1] * c0y[1] + b00[1]; - - - g[18] = c0z[0] * g[16]; - g[19] = c0z[1] * g[17]; - g[20] = cpz[0] * g[16]; - g[21] = cpz[1] * g[17]; - g[22] = cpz[0] * g[18] + b00[0] * g[16]; - g[23] = cpz[1] * g[19] + b00[1] * g[17]; -} - -static inline void _g0_2d4d_1002(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) -{ - double *c0x = bc->c00x; - double *c0y = bc->c00y; - double *c0z = bc->c00z; - double *cpx = bc->c0px; - double *cpy = bc->c0py; - double *cpz = bc->c0pz; - double *b00 = bc->b00; - double *b01 = bc->b01; - g[0] = 1; - g[1] = 1; - g[2] = c0x[0]; - g[3] = c0x[1]; - g[4] = cpx[0]; - g[5] = cpx[1]; - g[6] = cpx[0] * c0x[0] + b00[0]; - g[7] = cpx[1] * c0x[1] + b00[1]; - g[8] = cpx[0] * cpx[0] + b01[0]; - g[9] = cpx[1] * cpx[1] + b01[1]; - g[10] = cpx[0] * (g[6] + b00[0]) + b01[0] * c0x[0]; - g[11] = cpx[1] * (g[7] + b00[1]) + b01[1] * c0x[1]; - g[12] = 1; - g[13] = 1; - g[14] = c0y[0]; - g[15] = c0y[1]; - g[16] = cpy[0]; - g[17] = cpy[1]; - g[18] = cpy[0] * c0y[0] + b00[0]; - g[19] = cpy[1] * c0y[1] + b00[1]; - g[20] = cpy[0] * cpy[0] + b01[0]; - g[21] = cpy[1] * cpy[1] + b01[1]; - g[22] = cpy[0] * (g[18] + b00[0]) + b01[0] * c0y[0]; - g[23] = cpy[1] * (g[19] + b00[1]) + b01[1] * c0y[1]; - - - g[26] = c0z[0] * g[24]; - g[27] = c0z[1] * g[25]; - g[28] = cpz[0] * g[24]; - g[29] = cpz[1] * g[25]; - g[30] = cpz[0] * g[26] + b00[0] * g[24]; - g[31] = cpz[1] * g[27] + b00[1] * g[25]; - g[32] = cpz[0] * g[28] + b01[0] * g[24]; - g[33] = cpz[1] * g[29] + b01[1] * g[25]; - g[34] = cpz[0] * g[30] + b01[0] * g[26] + b00[0] * g[28]; - g[35] = cpz[1] * g[31] + b01[1] * g[27] + b00[1] * g[29]; -} - -static inline void _g0_2d4d_1010(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) -{ - double *c0x = bc->c00x; - double *c0y = bc->c00y; - double *c0z = bc->c00z; - double *cpx = bc->c0px; - double *cpy = bc->c0py; - double *cpz = bc->c0pz; - double *b00 = bc->b00; - g[0] = 1; - g[1] = 1; - g[2] = c0x[0]; - g[3] = c0x[1]; - g[4] = cpx[0]; - g[5] = cpx[1]; - g[6] = cpx[0] * c0x[0] + b00[0]; - g[7] = cpx[1] * c0x[1] + b00[1]; - g[8] = 1; - g[9] = 1; - g[10] = c0y[0]; - g[11] = c0y[1]; - g[12] = cpy[0]; - g[13] = cpy[1]; - g[14] = cpy[0] * c0y[0] + b00[0]; - g[15] = cpy[1] * c0y[1] + b00[1]; - - - g[18] = c0z[0] * g[16]; - g[19] = c0z[1] * g[17]; - g[20] = cpz[0] * g[16]; - g[21] = cpz[1] * g[17]; - g[22] = cpz[0] * g[18] + b00[0] * g[16]; - g[23] = cpz[1] * g[19] + b00[1] * g[17]; -} - -static inline void _g0_2d4d_1011(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) -{ - double *c0x = bc->c00x; - double *c0y = bc->c00y; - double *c0z = bc->c00z; - double *cpx = bc->c0px; - double *cpy = bc->c0py; - double *cpz = bc->c0pz; - double *b00 = bc->b00; - double *b01 = bc->b01; - double xkxl = envs->rkrl[0]; - double ykyl = envs->rkrl[1]; - double zkzl = envs->rkrl[2]; - g[0] = 1; - g[1] = 1; - g[2] = c0x[0]; - g[3] = c0x[1]; - g[8] = cpx[0]; - g[9] = cpx[1]; - g[10] = cpx[0] * c0x[0] + b00[0]; - g[11] = cpx[1] * c0x[1] + b00[1]; - g[12] = cpx[0] * (xkxl + cpx[0]) + b01[0]; - g[13] = cpx[1] * (xkxl + cpx[1]) + b01[1]; - g[14] = g[10] * (xkxl + cpx[0]) + cpx[0] * b00[0] + b01[0] * c0x[0]; - g[15] = g[11] * (xkxl + cpx[1]) + cpx[1] * b00[1] + b01[1] * c0x[1]; - g[4] = xkxl + cpx[0]; - g[5] = xkxl + cpx[1]; - g[6] = c0x[0] * (xkxl + cpx[0]) + b00[0]; - g[7] = c0x[1] * (xkxl + cpx[1]) + b00[1]; - g[24] = 1; - g[25] = 1; - g[26] = c0y[0]; - g[27] = c0y[1]; - g[32] = cpy[0]; - g[33] = cpy[1]; - g[34] = cpy[0] * c0y[0] + b00[0]; - g[35] = cpy[1] * c0y[1] + b00[1]; - g[36] = cpy[0] * (ykyl + cpy[0]) + b01[0]; - g[37] = cpy[1] * (ykyl + cpy[1]) + b01[1]; - g[38] = g[34] * (ykyl + cpy[0]) + cpy[0] * b00[0] + b01[0] * c0y[0]; - g[39] = g[35] * (ykyl + cpy[1]) + cpy[1] * b00[1] + b01[1] * c0y[1]; - g[28] = ykyl + cpy[0]; - g[29] = ykyl + cpy[1]; - g[30] = c0y[0] * (ykyl + cpy[0]) + b00[0]; - g[31] = c0y[1] * (ykyl + cpy[1]) + b00[1]; - - - g[50] = c0z[0] * g[48]; - g[51] = c0z[1] * g[49]; - g[56] = cpz[0] * g[48]; - g[57] = cpz[1] * g[49]; - g[58] = cpz[0] * g[50] + b00[0] * g[48]; - g[59] = cpz[1] * g[51] + b00[1] * g[49]; - g[60] = g[56] * (zkzl + cpz[0]) + b01[0] * g[48]; - g[61] = g[57] * (zkzl + cpz[1]) + b01[1] * g[49]; - g[62] = g[58] * (zkzl + cpz[0]) + b01[0] * g[50] + b00[0] * g[56]; - g[63] = g[59] * (zkzl + cpz[1]) + b01[1] * g[51] + b00[1] * g[57]; - g[52] = g[48] * (zkzl + cpz[0]); - g[53] = g[49] * (zkzl + cpz[1]); - g[54] = g[50] * (zkzl + cpz[0]) + b00[0] * g[48]; - g[55] = g[51] * (zkzl + cpz[1]) + b00[1] * g[49]; -} - -static inline void _g0_2d4d_1020(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) -{ - double *c0x = bc->c00x; - double *c0y = bc->c00y; - double *c0z = bc->c00z; - double *cpx = bc->c0px; - double *cpy = bc->c0py; - double *cpz = bc->c0pz; - double *b00 = bc->b00; - double *b01 = bc->b01; - g[0] = 1; - g[1] = 1; - g[2] = c0x[0]; - g[3] = c0x[1]; - g[4] = cpx[0]; - g[5] = cpx[1]; - g[6] = cpx[0] * c0x[0] + b00[0]; - g[7] = cpx[1] * c0x[1] + b00[1]; - g[8] = cpx[0] * cpx[0] + b01[0]; - g[9] = cpx[1] * cpx[1] + b01[1]; - g[10] = cpx[0] * (g[6] + b00[0]) + b01[0] * c0x[0]; - g[11] = cpx[1] * (g[7] + b00[1]) + b01[1] * c0x[1]; - g[12] = 1; - g[13] = 1; - g[14] = c0y[0]; - g[15] = c0y[1]; - g[16] = cpy[0]; - g[17] = cpy[1]; - g[18] = cpy[0] * c0y[0] + b00[0]; - g[19] = cpy[1] * c0y[1] + b00[1]; - g[20] = cpy[0] * cpy[0] + b01[0]; - g[21] = cpy[1] * cpy[1] + b01[1]; - g[22] = cpy[0] * (g[18] + b00[0]) + b01[0] * c0y[0]; - g[23] = cpy[1] * (g[19] + b00[1]) + b01[1] * c0y[1]; - - - g[26] = c0z[0] * g[24]; - g[27] = c0z[1] * g[25]; - g[28] = cpz[0] * g[24]; - g[29] = cpz[1] * g[25]; - g[30] = cpz[0] * g[26] + b00[0] * g[24]; - g[31] = cpz[1] * g[27] + b00[1] * g[25]; - g[32] = cpz[0] * g[28] + b01[0] * g[24]; - g[33] = cpz[1] * g[29] + b01[1] * g[25]; - g[34] = cpz[0] * g[30] + b01[0] * g[26] + b00[0] * g[28]; - g[35] = cpz[1] * g[31] + b01[1] * g[27] + b00[1] * g[29]; -} - -static inline void _g0_2d4d_1100(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) -{ - double *c0x = bc->c00x; - double *c0y = bc->c00y; - double *c0z = bc->c00z; - double *b10 = bc->b10; - double xixj = envs->rirj[0]; - double yiyj = envs->rirj[1]; - double zizj = envs->rirj[2]; - g[0] = 1; - g[1] = 1; - g[4] = c0x[0]; - g[5] = c0x[1]; - g[6] = c0x[0] * (xixj + c0x[0]) + b10[0]; - g[7] = c0x[1] * (xixj + c0x[1]) + b10[1]; - g[2] = xixj + c0x[0]; - g[3] = xixj + c0x[1]; - g[12] = 1; - g[13] = 1; - g[16] = c0y[0]; - g[17] = c0y[1]; - g[18] = c0y[0] * (yiyj + c0y[0]) + b10[0]; - g[19] = c0y[1] * (yiyj + c0y[1]) + b10[1]; - g[14] = yiyj + c0y[0]; - g[15] = yiyj + c0y[1]; - - - g[28] = c0z[0] * g[24]; - g[29] = c0z[1] * g[25]; - g[30] = g[28] * (zizj + c0z[0]) + b10[0] * g[24]; - g[31] = g[29] * (zizj + c0z[1]) + b10[1] * g[25]; - g[26] = g[24] * (zizj + c0z[0]); - g[27] = g[25] * (zizj + c0z[1]); -} - -static inline void _g0_2d4d_1101(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) -{ - double *c0x = bc->c00x; - double *c0y = bc->c00y; - double *c0z = bc->c00z; - double *cpx = bc->c0px; - double *cpy = bc->c0py; - double *cpz = bc->c0pz; - double *b00 = bc->b00; - double *b10 = bc->b10; - double xixj = envs->rirj[0]; - double yiyj = envs->rirj[1]; - double zizj = envs->rirj[2]; - g[0] = 1; - g[1] = 1; - g[8] = c0x[0]; - g[9] = c0x[1]; - g[4] = cpx[0]; - g[5] = cpx[1]; - g[12] = cpx[0] * c0x[0] + b00[0]; - g[13] = cpx[1] * c0x[1] + b00[1]; - g[10] = c0x[0] * (xixj + c0x[0]) + b10[0]; - g[11] = c0x[1] * (xixj + c0x[1]) + b10[1]; - g[2] = xixj + c0x[0]; - g[3] = xixj + c0x[1]; - g[14] = g[12] * (xixj + c0x[0]) + c0x[0] * b00[0] + b10[0] * cpx[0]; - g[15] = g[13] * (xixj + c0x[1]) + c0x[1] * b00[1] + b10[1] * cpx[1]; - g[6] = cpx[0] * (xixj + c0x[0]) + b00[0]; - g[7] = cpx[1] * (xixj + c0x[1]) + b00[1]; - g[24] = 1; - g[25] = 1; - g[32] = c0y[0]; - g[33] = c0y[1]; - g[28] = cpy[0]; - g[29] = cpy[1]; - g[36] = cpy[0] * c0y[0] + b00[0]; - g[37] = cpy[1] * c0y[1] + b00[1]; - g[34] = c0y[0] * (yiyj + c0y[0]) + b10[0]; - g[35] = c0y[1] * (yiyj + c0y[1]) + b10[1]; - g[26] = yiyj + c0y[0]; - g[27] = yiyj + c0y[1]; - g[38] = g[36] * (yiyj + c0y[0]) + c0y[0] * b00[0] + b10[0] * cpy[0]; - g[39] = g[37] * (yiyj + c0y[1]) + c0y[1] * b00[1] + b10[1] * cpy[1]; - g[30] = cpy[0] * (yiyj + c0y[0]) + b00[0]; - g[31] = cpy[1] * (yiyj + c0y[1]) + b00[1]; - - - g[56] = c0z[0] * g[48]; - g[57] = c0z[1] * g[49]; - g[52] = cpz[0] * g[48]; - g[53] = cpz[1] * g[49]; - g[60] = cpz[0] * g[56] + b00[0] * g[48]; - g[61] = cpz[1] * g[57] + b00[1] * g[49]; - g[58] = g[56] * (zizj + c0z[0]) + b10[0] * g[48]; - g[59] = g[57] * (zizj + c0z[1]) + b10[1] * g[49]; - g[50] = g[48] * (zizj + c0z[0]); - g[51] = g[49] * (zizj + c0z[1]); - g[62] = g[60] * (zizj + c0z[0]) + b10[0] * g[52] + b00[0] * g[56]; - g[63] = g[61] * (zizj + c0z[1]) + b10[1] * g[53] + b00[1] * g[57]; - g[54] = zizj * g[52] + cpz[0] * g[56] + b00[0] * g[48]; - g[55] = zizj * g[53] + cpz[1] * g[57] + b00[1] * g[49]; -} - -static inline void _g0_2d4d_1110(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) -{ - double *c0x = bc->c00x; - double *c0y = bc->c00y; - double *c0z = bc->c00z; - double *cpx = bc->c0px; - double *cpy = bc->c0py; - double *cpz = bc->c0pz; - double *b00 = bc->b00; - double *b10 = bc->b10; - double xixj = envs->rirj[0]; - double yiyj = envs->rirj[1]; - double zizj = envs->rirj[2]; - g[0] = 1; - g[1] = 1; - g[8] = c0x[0]; - g[9] = c0x[1]; - g[4] = cpx[0]; - g[5] = cpx[1]; - g[12] = cpx[0] * c0x[0] + b00[0]; - g[13] = cpx[1] * c0x[1] + b00[1]; - g[10] = c0x[0] * (xixj + c0x[0]) + b10[0]; - g[11] = c0x[1] * (xixj + c0x[1]) + b10[1]; - g[2] = xixj + c0x[0]; - g[3] = xixj + c0x[1]; - g[14] = g[12] * (xixj + c0x[0]) + c0x[0] * b00[0] + b10[0] * cpx[0]; - g[15] = g[13] * (xixj + c0x[1]) + c0x[1] * b00[1] + b10[1] * cpx[1]; - g[6] = cpx[0] * (xixj + c0x[0]) + b00[0]; - g[7] = cpx[1] * (xixj + c0x[1]) + b00[1]; - g[24] = 1; - g[25] = 1; - g[32] = c0y[0]; - g[33] = c0y[1]; - g[28] = cpy[0]; - g[29] = cpy[1]; - g[36] = cpy[0] * c0y[0] + b00[0]; - g[37] = cpy[1] * c0y[1] + b00[1]; - g[34] = c0y[0] * (yiyj + c0y[0]) + b10[0]; - g[35] = c0y[1] * (yiyj + c0y[1]) + b10[1]; - g[26] = yiyj + c0y[0]; - g[27] = yiyj + c0y[1]; - g[38] = g[36] * (yiyj + c0y[0]) + c0y[0] * b00[0] + b10[0] * cpy[0]; - g[39] = g[37] * (yiyj + c0y[1]) + c0y[1] * b00[1] + b10[1] * cpy[1]; - g[30] = cpy[0] * (yiyj + c0y[0]) + b00[0]; - g[31] = cpy[1] * (yiyj + c0y[1]) + b00[1]; - - - g[56] = c0z[0] * g[48]; - g[57] = c0z[1] * g[49]; - g[52] = cpz[0] * g[48]; - g[53] = cpz[1] * g[49]; - g[60] = cpz[0] * g[56] + b00[0] * g[48]; - g[61] = cpz[1] * g[57] + b00[1] * g[49]; - g[58] = g[56] * (zizj + c0z[0]) + b10[0] * g[48]; - g[59] = g[57] * (zizj + c0z[1]) + b10[1] * g[49]; - g[50] = g[48] * (zizj + c0z[0]); - g[51] = g[49] * (zizj + c0z[1]); - g[62] = g[60] * (zizj + c0z[0]) + b10[0] * g[52] + b00[0] * g[56]; - g[63] = g[61] * (zizj + c0z[1]) + b10[1] * g[53] + b00[1] * g[57]; - g[54] = zizj * g[52] + cpz[0] * g[56] + b00[0] * g[48]; - g[55] = zizj * g[53] + cpz[1] * g[57] + b00[1] * g[49]; -} - -static inline void _g0_2d4d_1200(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) -{ - double *c0x = bc->c00x; - double *c0y = bc->c00y; - double *c0z = bc->c00z; - double *b10 = bc->b10; - double xixj = envs->rirj[0]; - double yiyj = envs->rirj[1]; - double zizj = envs->rirj[2]; - g[0] = 1; - g[1] = 1; - g[4] = c0x[0]; - g[5] = c0x[1]; - g[8] = c0x[0] * c0x[0] + b10[0]; - g[9] = c0x[1] * c0x[1] + b10[1]; - g[10] = g[8] * (xixj + c0x[0]) + c0x[0] * 2 * b10[0]; - g[11] = g[9] * (xixj + c0x[1]) + c0x[1] * 2 * b10[1]; - g[6] = c0x[0] * (xixj + c0x[0]) + b10[0]; - g[7] = c0x[1] * (xixj + c0x[1]) + b10[1]; - g[2] = xixj + c0x[0]; - g[3] = xixj + c0x[1]; - g[16] = 1; - g[17] = 1; - g[20] = c0y[0]; - g[21] = c0y[1]; - g[24] = c0y[0] * c0y[0] + b10[0]; - g[25] = c0y[1] * c0y[1] + b10[1]; - g[26] = g[24] * (yiyj + c0y[0]) + c0y[0] * 2 * b10[0]; - g[27] = g[25] * (yiyj + c0y[1]) + c0y[1] * 2 * b10[1]; - g[22] = c0y[0] * (yiyj + c0y[0]) + b10[0]; - g[23] = c0y[1] * (yiyj + c0y[1]) + b10[1]; - g[18] = yiyj + c0y[0]; - g[19] = yiyj + c0y[1]; - - - g[36] = c0z[0] * g[32]; - g[37] = c0z[1] * g[33]; - g[40] = c0z[0] * g[36] + b10[0] * g[32]; - g[41] = c0z[1] * g[37] + b10[1] * g[33]; - g[42] = g[40] * (zizj + c0z[0]) + 2 * b10[0] * g[36]; - g[43] = g[41] * (zizj + c0z[1]) + 2 * b10[1] * g[37]; - g[38] = g[36] * (zizj + c0z[0]) + b10[0] * g[32]; - g[39] = g[37] * (zizj + c0z[1]) + b10[1] * g[33]; - g[34] = g[32] * (zizj + c0z[0]); - g[35] = g[33] * (zizj + c0z[1]); -} - -static inline void _g0_2d4d_2000(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) -{ - double *c0x = bc->c00x; - double *c0y = bc->c00y; - double *c0z = bc->c00z; - double *b10 = bc->b10; - g[0] = 1; - g[1] = 1; - g[2] = c0x[0]; - g[3] = c0x[1]; - g[4] = c0x[0] * c0x[0] + b10[0]; - g[5] = c0x[1] * c0x[1] + b10[1]; - g[6] = 1; - g[7] = 1; - g[8] = c0y[0]; - g[9] = c0y[1]; - g[10] = c0y[0] * c0y[0] + b10[0]; - g[11] = c0y[1] * c0y[1] + b10[1]; - - - g[14] = c0z[0] * g[12]; - g[15] = c0z[1] * g[13]; - g[16] = c0z[0] * g[14] + b10[0] * g[12]; - g[17] = c0z[1] * g[15] + b10[1] * g[13]; -} - -static inline void _g0_2d4d_2001(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) -{ - double *c0x = bc->c00x; - double *c0y = bc->c00y; - double *c0z = bc->c00z; - double *cpx = bc->c0px; - double *cpy = bc->c0py; - double *cpz = bc->c0pz; - double *b00 = bc->b00; - double *b10 = bc->b10; - g[0] = 1; - g[1] = 1; - g[2] = c0x[0]; - g[3] = c0x[1]; - g[4] = c0x[0] * c0x[0] + b10[0]; - g[5] = c0x[1] * c0x[1] + b10[1]; - g[6] = cpx[0]; - g[7] = cpx[1]; - g[8] = cpx[0] * c0x[0] + b00[0]; - g[9] = cpx[1] * c0x[1] + b00[1]; - g[10] = c0x[0] * (g[8] + b00[0]) + b10[0] * cpx[0]; - g[11] = c0x[1] * (g[9] + b00[1]) + b10[1] * cpx[1]; - g[12] = 1; - g[13] = 1; - g[14] = c0y[0]; - g[15] = c0y[1]; - g[16] = c0y[0] * c0y[0] + b10[0]; - g[17] = c0y[1] * c0y[1] + b10[1]; - g[18] = cpy[0]; - g[19] = cpy[1]; - g[20] = cpy[0] * c0y[0] + b00[0]; - g[21] = cpy[1] * c0y[1] + b00[1]; - g[22] = c0y[0] * (g[20] + b00[0]) + b10[0] * cpy[0]; - g[23] = c0y[1] * (g[21] + b00[1]) + b10[1] * cpy[1]; - - - g[26] = c0z[0] * g[24]; - g[27] = c0z[1] * g[25]; - g[28] = c0z[0] * g[26] + b10[0] * g[24]; - g[29] = c0z[1] * g[27] + b10[1] * g[25]; - g[30] = cpz[0] * g[24]; - g[31] = cpz[1] * g[25]; - g[32] = cpz[0] * g[26] + b00[0] * g[24]; - g[33] = cpz[1] * g[27] + b00[1] * g[25]; - g[34] = c0z[0] * g[32] + b10[0] * g[30] + b00[0] * g[26]; - g[35] = c0z[1] * g[33] + b10[1] * g[31] + b00[1] * g[27]; -} - -static inline void _g0_2d4d_2010(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) -{ - double *c0x = bc->c00x; - double *c0y = bc->c00y; - double *c0z = bc->c00z; - double *cpx = bc->c0px; - double *cpy = bc->c0py; - double *cpz = bc->c0pz; - double *b00 = bc->b00; - double *b10 = bc->b10; - g[0] = 1; - g[1] = 1; - g[2] = c0x[0]; - g[3] = c0x[1]; - g[4] = c0x[0] * c0x[0] + b10[0]; - g[5] = c0x[1] * c0x[1] + b10[1]; - g[6] = cpx[0]; - g[7] = cpx[1]; - g[8] = cpx[0] * c0x[0] + b00[0]; - g[9] = cpx[1] * c0x[1] + b00[1]; - g[10] = c0x[0] * (g[8] + b00[0]) + b10[0] * cpx[0]; - g[11] = c0x[1] * (g[9] + b00[1]) + b10[1] * cpx[1]; - g[12] = 1; - g[13] = 1; - g[14] = c0y[0]; - g[15] = c0y[1]; - g[16] = c0y[0] * c0y[0] + b10[0]; - g[17] = c0y[1] * c0y[1] + b10[1]; - g[18] = cpy[0]; - g[19] = cpy[1]; - g[20] = cpy[0] * c0y[0] + b00[0]; - g[21] = cpy[1] * c0y[1] + b00[1]; - g[22] = c0y[0] * (g[20] + b00[0]) + b10[0] * cpy[0]; - g[23] = c0y[1] * (g[21] + b00[1]) + b10[1] * cpy[1]; - - - g[26] = c0z[0] * g[24]; - g[27] = c0z[1] * g[25]; - g[28] = c0z[0] * g[26] + b10[0] * g[24]; - g[29] = c0z[1] * g[27] + b10[1] * g[25]; - g[30] = cpz[0] * g[24]; - g[31] = cpz[1] * g[25]; - g[32] = cpz[0] * g[26] + b00[0] * g[24]; - g[33] = cpz[1] * g[27] + b00[1] * g[25]; - g[34] = c0z[0] * g[32] + b10[0] * g[30] + b00[0] * g[26]; - g[35] = c0z[1] * g[33] + b10[1] * g[31] + b00[1] * g[27]; -} - -static inline void _g0_2d4d_2100(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) -{ - double *c0x = bc->c00x; - double *c0y = bc->c00y; - double *c0z = bc->c00z; - double *b10 = bc->b10; - double xixj = envs->rirj[0]; - double yiyj = envs->rirj[1]; - double zizj = envs->rirj[2]; - g[0] = 1; - g[1] = 1; - g[2] = c0x[0]; - g[3] = c0x[1]; - g[4] = c0x[0] * c0x[0] + b10[0]; - g[5] = c0x[1] * c0x[1] + b10[1]; - g[12] = g[4] * (xixj + c0x[0]) + c0x[0] * 2 * b10[0]; - g[13] = g[5] * (xixj + c0x[1]) + c0x[1] * 2 * b10[1]; - g[10] = c0x[0] * (xixj + c0x[0]) + b10[0]; - g[11] = c0x[1] * (xixj + c0x[1]) + b10[1]; - g[8] = xixj + c0x[0]; - g[9] = xixj + c0x[1]; - g[16] = 1; - g[17] = 1; - g[18] = c0y[0]; - g[19] = c0y[1]; - g[20] = c0y[0] * c0y[0] + b10[0]; - g[21] = c0y[1] * c0y[1] + b10[1]; - g[28] = g[20] * (yiyj + c0y[0]) + c0y[0] * 2 * b10[0]; - g[29] = g[21] * (yiyj + c0y[1]) + c0y[1] * 2 * b10[1]; - g[26] = c0y[0] * (yiyj + c0y[0]) + b10[0]; - g[27] = c0y[1] * (yiyj + c0y[1]) + b10[1]; - g[24] = yiyj + c0y[0]; - g[25] = yiyj + c0y[1]; - - - g[34] = c0z[0] * g[32]; - g[35] = c0z[1] * g[33]; - g[36] = c0z[0] * g[34] + b10[0] * g[32]; - g[37] = c0z[1] * g[35] + b10[1] * g[33]; - g[44] = g[36] * (zizj + c0z[0]) + 2 * b10[0] * g[34]; - g[45] = g[37] * (zizj + c0z[1]) + 2 * b10[1] * g[35]; - g[42] = g[34] * (zizj + c0z[0]) + b10[0] * g[32]; - g[43] = g[35] * (zizj + c0z[1]) + b10[1] * g[33]; - g[40] = g[32] * (zizj + c0z[0]); - g[41] = g[33] * (zizj + c0z[1]); -} - -static inline void _g0_2d4d_3000(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) -{ - double *c0x = bc->c00x; - double *c0y = bc->c00y; - double *c0z = bc->c00z; - double *b10 = bc->b10; - g[0] = 1; - g[1] = 1; - g[2] = c0x[0]; - g[3] = c0x[1]; - g[4] = c0x[0] * c0x[0] + b10[0]; - g[5] = c0x[1] * c0x[1] + b10[1]; - g[6] = c0x[0] * (g[4] + 2 * b10[0]); - g[7] = c0x[1] * (g[5] + 2 * b10[1]); - g[8] = 1; - g[9] = 1; - g[10] = c0y[0]; - g[11] = c0y[1]; - g[12] = c0y[0] * c0y[0] + b10[0]; - g[13] = c0y[1] * c0y[1] + b10[1]; - g[14] = c0y[0] * (g[12] + 2 * b10[0]); - g[15] = c0y[1] * (g[13] + 2 * b10[1]); - - - g[18] = c0z[0] * g[16]; - g[19] = c0z[1] * g[17]; - g[20] = c0z[0] * g[18] + b10[0] * g[16]; - g[21] = c0z[1] * g[19] + b10[1] * g[17]; - g[22] = c0z[0] * g[20] + 2 * b10[0] * g[18]; - g[23] = c0z[1] * g[21] + 2 * b10[1] * g[19]; -} - -void CINTg0_2e_2d4d_unrolled(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) -{ - int type_ijkl = ((envs->li_ceil << 6) | (envs->lj_ceil << 4) | - (envs->lk_ceil << 2) | (envs->ll_ceil)); - switch (type_ijkl) { - case 0b00000000: _g0_2d4d_0000(g, bc, envs); return; - case 0b00000001: _g0_2d4d_0001(g, bc, envs); return; - case 0b00000010: _g0_2d4d_0002(g, bc, envs); return; - case 0b00000011: _g0_2d4d_0003(g, bc, envs); return; - case 0b00000100: _g0_2d4d_0010(g, bc, envs); return; - case 0b00000101: _g0_2d4d_0011(g, bc, envs); return; - case 0b00000110: _g0_2d4d_0012(g, bc, envs); return; - case 0b00001000: _g0_2d4d_0020(g, bc, envs); return; - case 0b00001001: _g0_2d4d_0021(g, bc, envs); return; - case 0b00001100: _g0_2d4d_0030(g, bc, envs); return; - case 0b00010000: _g0_2d4d_0100(g, bc, envs); return; - case 0b00010001: _g0_2d4d_0101(g, bc, envs); return; - case 0b00010010: _g0_2d4d_0102(g, bc, envs); return; - case 0b00010100: _g0_2d4d_0110(g, bc, envs); return; - case 0b00010101: _g0_2d4d_0111(g, bc, envs); return; - case 0b00011000: _g0_2d4d_0120(g, bc, envs); return; - case 0b00100000: _g0_2d4d_0200(g, bc, envs); return; - case 0b00100001: _g0_2d4d_0201(g, bc, envs); return; - case 0b00100100: _g0_2d4d_0210(g, bc, envs); return; - case 0b00110000: _g0_2d4d_0300(g, bc, envs); return; - case 0b01000000: _g0_2d4d_1000(g, bc, envs); return; - case 0b01000001: _g0_2d4d_1001(g, bc, envs); return; - case 0b01000010: _g0_2d4d_1002(g, bc, envs); return; - case 0b01000100: _g0_2d4d_1010(g, bc, envs); return; - case 0b01000101: _g0_2d4d_1011(g, bc, envs); return; - case 0b01001000: _g0_2d4d_1020(g, bc, envs); return; - case 0b01010000: _g0_2d4d_1100(g, bc, envs); return; - case 0b01010001: _g0_2d4d_1101(g, bc, envs); return; - case 0b01010100: _g0_2d4d_1110(g, bc, envs); return; - case 0b01100000: _g0_2d4d_1200(g, bc, envs); return; - case 0b10000000: _g0_2d4d_2000(g, bc, envs); return; - case 0b10000001: _g0_2d4d_2001(g, bc, envs); return; - case 0b10000100: _g0_2d4d_2010(g, bc, envs); return; - case 0b10010000: _g0_2d4d_2100(g, bc, envs); return; - case 0b11000000: _g0_2d4d_3000(g, bc, envs); return; - } - fprintf(stderr, "Dimension error for CINTg0_2e_lj2d4d: iklj = %d %d %d %d", - (int)envs->li_ceil, (int)envs->lk_ceil, - (int)envs->ll_ceil, (int)envs->lj_ceil); -} - -static inline void _srg0_2d4d_0000(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) -{ - g[0] = 1; - g[1] = 1; - g[2] = 1; - g[3] = 1; - - -} - -static inline void _srg0_2d4d_0001(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) -{ - double *cpx = bc->c0px; - double *cpy = bc->c0py; - double *cpz = bc->c0pz; - g[0] = 1; - g[1] = 1; - g[2] = cpx[0]; - g[3] = cpx[1]; - g[4] = 1; - g[5] = 1; - g[6] = cpy[0]; - g[7] = cpy[1]; - - - g[10] = cpz[0] * g[8]; - g[11] = cpz[1] * g[9]; -} - -static inline void _srg0_2d4d_0002(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) -{ - double *cpx = bc->c0px; - double *cpy = bc->c0py; - double *cpz = bc->c0pz; - double *b01 = bc->b01; - g[0] = 1; - g[1] = 1; - g[2] = 1; - g[3] = 1; - g[4] = cpx[0]; - g[5] = cpx[1]; - g[6] = cpx[2]; - g[7] = cpx[3]; - g[8] = cpx[0] * cpx[0] + b01[0]; - g[9] = cpx[1] * cpx[1] + b01[1]; - g[10] = cpx[2] * cpx[2] + b01[2]; - g[11] = cpx[3] * cpx[3] + b01[3]; - g[12] = 1; - g[13] = 1; - g[14] = 1; - g[15] = 1; - g[16] = cpy[0]; - g[17] = cpy[1]; - g[18] = cpy[2]; - g[19] = cpy[3]; - g[20] = cpy[0] * cpy[0] + b01[0]; - g[21] = cpy[1] * cpy[1] + b01[1]; - g[22] = cpy[2] * cpy[2] + b01[2]; - g[23] = cpy[3] * cpy[3] + b01[3]; - - - - - g[28] = cpz[0] * g[24]; - g[29] = cpz[1] * g[25]; - g[30] = cpz[2] * g[26]; - g[31] = cpz[3] * g[27]; - g[32] = cpz[0] * g[28] + b01[0] * g[24]; - g[33] = cpz[1] * g[29] + b01[1] * g[25]; - g[34] = cpz[2] * g[30] + b01[2] * g[26]; - g[35] = cpz[3] * g[31] + b01[3] * g[27]; -} - -static inline void _srg0_2d4d_0003(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) -{ - double *cpx = bc->c0px; - double *cpy = bc->c0py; - double *cpz = bc->c0pz; - double *b01 = bc->b01; - g[0] = 1; - g[1] = 1; - g[2] = 1; - g[3] = 1; - g[4] = cpx[0]; - g[5] = cpx[1]; - g[6] = cpx[2]; - g[7] = cpx[3]; - g[8] = cpx[0] * cpx[0] + b01[0]; - g[9] = cpx[1] * cpx[1] + b01[1]; - g[10] = cpx[2] * cpx[2] + b01[2]; - g[11] = cpx[3] * cpx[3] + b01[3]; - g[12] = cpx[0] * (g[8] + 2 * b01[0]); - g[13] = cpx[1] * (g[9] + 2 * b01[1]); - g[14] = cpx[2] * (g[10] + 2 * b01[2]); - g[15] = cpx[3] * (g[11] + 2 * b01[3]); - g[16] = 1; - g[17] = 1; - g[18] = 1; - g[19] = 1; - g[20] = cpy[0]; - g[21] = cpy[1]; - g[22] = cpy[2]; - g[23] = cpy[3]; - g[24] = cpy[0] * cpy[0] + b01[0]; - g[25] = cpy[1] * cpy[1] + b01[1]; - g[26] = cpy[2] * cpy[2] + b01[2]; - g[27] = cpy[3] * cpy[3] + b01[3]; - g[28] = cpy[0] * (g[24] + 2 * b01[0]); - g[29] = cpy[1] * (g[25] + 2 * b01[1]); - g[30] = cpy[2] * (g[26] + 2 * b01[2]); - g[31] = cpy[3] * (g[27] + 2 * b01[3]); - - - - - g[36] = cpz[0] * g[32]; - g[37] = cpz[1] * g[33]; - g[38] = cpz[2] * g[34]; - g[39] = cpz[3] * g[35]; - g[40] = cpz[0] * g[36] + b01[0] * g[32]; - g[41] = cpz[1] * g[37] + b01[1] * g[33]; - g[42] = cpz[2] * g[38] + b01[2] * g[34]; - g[43] = cpz[3] * g[39] + b01[3] * g[35]; - g[44] = cpz[0] * g[40] + 2 * b01[0] * g[36]; - g[45] = cpz[1] * g[41] + 2 * b01[1] * g[37]; - g[46] = cpz[2] * g[42] + 2 * b01[2] * g[38]; - g[47] = cpz[3] * g[43] + 2 * b01[3] * g[39]; -} - -static inline void _srg0_2d4d_0010(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) -{ - double *cpx = bc->c0px; - double *cpy = bc->c0py; - double *cpz = bc->c0pz; - g[0] = 1; - g[1] = 1; - g[2] = cpx[0]; - g[3] = cpx[1]; - g[4] = 1; - g[5] = 1; - g[6] = cpy[0]; - g[7] = cpy[1]; - - - g[10] = cpz[0] * g[8]; - g[11] = cpz[1] * g[9]; -} - -static inline void _srg0_2d4d_0011(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) -{ - double *cpx = bc->c0px; - double *cpy = bc->c0py; - double *cpz = bc->c0pz; - double *b01 = bc->b01; - double xkxl = envs->rkrl[0]; - double ykyl = envs->rkrl[1]; - double zkzl = envs->rkrl[2]; - g[0] = 1; - g[1] = 1; - g[2] = 1; - g[3] = 1; - g[8] = cpx[0]; - g[9] = cpx[1]; - g[10] = cpx[2]; - g[11] = cpx[3]; - g[12] = cpx[0] * (xkxl + cpx[0]) + b01[0]; - g[13] = cpx[1] * (xkxl + cpx[1]) + b01[1]; - g[14] = cpx[2] * (xkxl + cpx[2]) + b01[2]; - g[15] = cpx[3] * (xkxl + cpx[3]) + b01[3]; - g[4] = xkxl + cpx[0]; - g[5] = xkxl + cpx[1]; - g[6] = xkxl + cpx[2]; - g[7] = xkxl + cpx[3]; - g[24] = 1; - g[25] = 1; - g[26] = 1; - g[27] = 1; - g[32] = cpy[0]; - g[33] = cpy[1]; - g[34] = cpy[2]; - g[35] = cpy[3]; - g[36] = cpy[0] * (ykyl + cpy[0]) + b01[0]; - g[37] = cpy[1] * (ykyl + cpy[1]) + b01[1]; - g[38] = cpy[2] * (ykyl + cpy[2]) + b01[2]; - g[39] = cpy[3] * (ykyl + cpy[3]) + b01[3]; - g[28] = ykyl + cpy[0]; - g[29] = ykyl + cpy[1]; - g[30] = ykyl + cpy[2]; - g[31] = ykyl + cpy[3]; - - - - - g[56] = cpz[0] * g[48]; - g[57] = cpz[1] * g[49]; - g[58] = cpz[2] * g[50]; - g[59] = cpz[3] * g[51]; - g[60] = g[56] * (zkzl + cpz[0]) + b01[0] * g[48]; - g[61] = g[57] * (zkzl + cpz[1]) + b01[1] * g[49]; - g[62] = g[58] * (zkzl + cpz[2]) + b01[2] * g[50]; - g[63] = g[59] * (zkzl + cpz[3]) + b01[3] * g[51]; - g[52] = g[48] * (zkzl + cpz[0]); - g[53] = g[49] * (zkzl + cpz[1]); - g[54] = g[50] * (zkzl + cpz[2]); - g[55] = g[51] * (zkzl + cpz[3]); -} - -static inline void _srg0_2d4d_0012(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) -{ - double *cpx = bc->c0px; - double *cpy = bc->c0py; - double *cpz = bc->c0pz; - double *b01 = bc->b01; - double xkxl = envs->rkrl[0]; - double ykyl = envs->rkrl[1]; - double zkzl = envs->rkrl[2]; - g[0] = 1; - g[1] = 1; - g[2] = 1; - g[3] = 1; - g[8] = cpx[0]; - g[9] = cpx[1]; - g[10] = cpx[2]; - g[11] = cpx[3]; - g[16] = cpx[0] * cpx[0] + b01[0]; - g[17] = cpx[1] * cpx[1] + b01[1]; - g[18] = cpx[2] * cpx[2] + b01[2]; - g[19] = cpx[3] * cpx[3] + b01[3]; - g[20] = g[16] * (xkxl + cpx[0]) + cpx[0] * 2 * b01[0]; - g[21] = g[17] * (xkxl + cpx[1]) + cpx[1] * 2 * b01[1]; - g[22] = g[18] * (xkxl + cpx[2]) + cpx[2] * 2 * b01[2]; - g[23] = g[19] * (xkxl + cpx[3]) + cpx[3] * 2 * b01[3]; - g[12] = cpx[0] * (xkxl + cpx[0]) + b01[0]; - g[13] = cpx[1] * (xkxl + cpx[1]) + b01[1]; - g[14] = cpx[2] * (xkxl + cpx[2]) + b01[2]; - g[15] = cpx[3] * (xkxl + cpx[3]) + b01[3]; - g[4] = xkxl + cpx[0]; - g[5] = xkxl + cpx[1]; - g[6] = xkxl + cpx[2]; - g[7] = xkxl + cpx[3]; - g[32] = 1; - g[33] = 1; - g[34] = 1; - g[35] = 1; - g[40] = cpy[0]; - g[41] = cpy[1]; - g[42] = cpy[2]; - g[43] = cpy[3]; - g[48] = cpy[0] * cpy[0] + b01[0]; - g[49] = cpy[1] * cpy[1] + b01[1]; - g[50] = cpy[2] * cpy[2] + b01[2]; - g[51] = cpy[3] * cpy[3] + b01[3]; - g[52] = g[48] * (ykyl + cpy[0]) + cpy[0] * 2 * b01[0]; - g[53] = g[49] * (ykyl + cpy[1]) + cpy[1] * 2 * b01[1]; - g[54] = g[50] * (ykyl + cpy[2]) + cpy[2] * 2 * b01[2]; - g[55] = g[51] * (ykyl + cpy[3]) + cpy[3] * 2 * b01[3]; - g[44] = cpy[0] * (ykyl + cpy[0]) + b01[0]; - g[45] = cpy[1] * (ykyl + cpy[1]) + b01[1]; - g[46] = cpy[2] * (ykyl + cpy[2]) + b01[2]; - g[47] = cpy[3] * (ykyl + cpy[3]) + b01[3]; - g[36] = ykyl + cpy[0]; - g[37] = ykyl + cpy[1]; - g[38] = ykyl + cpy[2]; - g[39] = ykyl + cpy[3]; - - - - - g[72] = cpz[0] * g[64]; - g[73] = cpz[1] * g[65]; - g[74] = cpz[2] * g[66]; - g[75] = cpz[3] * g[67]; - g[80] = cpz[0] * g[72] + b01[0] * g[64]; - g[81] = cpz[1] * g[73] + b01[1] * g[65]; - g[82] = cpz[2] * g[74] + b01[2] * g[66]; - g[83] = cpz[3] * g[75] + b01[3] * g[67]; - g[84] = g[80] * (zkzl + cpz[0]) + 2 * b01[0] * g[72]; - g[85] = g[81] * (zkzl + cpz[1]) + 2 * b01[1] * g[73]; - g[86] = g[82] * (zkzl + cpz[2]) + 2 * b01[2] * g[74]; - g[87] = g[83] * (zkzl + cpz[3]) + 2 * b01[3] * g[75]; - g[76] = g[72] * (zkzl + cpz[0]) + b01[0] * g[64]; - g[77] = g[73] * (zkzl + cpz[1]) + b01[1] * g[65]; - g[78] = g[74] * (zkzl + cpz[2]) + b01[2] * g[66]; - g[79] = g[75] * (zkzl + cpz[3]) + b01[3] * g[67]; - g[68] = g[64] * (zkzl + cpz[0]); - g[69] = g[65] * (zkzl + cpz[1]); - g[70] = g[66] * (zkzl + cpz[2]); - g[71] = g[67] * (zkzl + cpz[3]); -} - -static inline void _srg0_2d4d_0020(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) -{ - double *cpx = bc->c0px; - double *cpy = bc->c0py; - double *cpz = bc->c0pz; - double *b01 = bc->b01; - g[0] = 1; - g[1] = 1; - g[2] = 1; - g[3] = 1; - g[4] = cpx[0]; - g[5] = cpx[1]; - g[6] = cpx[2]; - g[7] = cpx[3]; - g[8] = cpx[0] * cpx[0] + b01[0]; - g[9] = cpx[1] * cpx[1] + b01[1]; - g[10] = cpx[2] * cpx[2] + b01[2]; - g[11] = cpx[3] * cpx[3] + b01[3]; - g[12] = 1; - g[13] = 1; - g[14] = 1; - g[15] = 1; - g[16] = cpy[0]; - g[17] = cpy[1]; - g[18] = cpy[2]; - g[19] = cpy[3]; - g[20] = cpy[0] * cpy[0] + b01[0]; - g[21] = cpy[1] * cpy[1] + b01[1]; - g[22] = cpy[2] * cpy[2] + b01[2]; - g[23] = cpy[3] * cpy[3] + b01[3]; - - - - - g[28] = cpz[0] * g[24]; - g[29] = cpz[1] * g[25]; - g[30] = cpz[2] * g[26]; - g[31] = cpz[3] * g[27]; - g[32] = cpz[0] * g[28] + b01[0] * g[24]; - g[33] = cpz[1] * g[29] + b01[1] * g[25]; - g[34] = cpz[2] * g[30] + b01[2] * g[26]; - g[35] = cpz[3] * g[31] + b01[3] * g[27]; -} - -static inline void _srg0_2d4d_0021(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) -{ - double *cpx = bc->c0px; - double *cpy = bc->c0py; - double *cpz = bc->c0pz; - double *b01 = bc->b01; - double xkxl = envs->rkrl[0]; - double ykyl = envs->rkrl[1]; - double zkzl = envs->rkrl[2]; - g[0] = 1; - g[1] = 1; - g[2] = 1; - g[3] = 1; - g[4] = cpx[0]; - g[5] = cpx[1]; - g[6] = cpx[2]; - g[7] = cpx[3]; - g[8] = cpx[0] * cpx[0] + b01[0]; - g[9] = cpx[1] * cpx[1] + b01[1]; - g[10] = cpx[2] * cpx[2] + b01[2]; - g[11] = cpx[3] * cpx[3] + b01[3]; - g[16] = xkxl + cpx[0]; - g[17] = xkxl + cpx[1]; - g[18] = xkxl + cpx[2]; - g[19] = xkxl + cpx[3]; - g[20] = cpx[0] * (xkxl + cpx[0]) + b01[0]; - g[21] = cpx[1] * (xkxl + cpx[1]) + b01[1]; - g[22] = cpx[2] * (xkxl + cpx[2]) + b01[2]; - g[23] = cpx[3] * (xkxl + cpx[3]) + b01[3]; - g[24] = g[8] * (xkxl + cpx[0]) + cpx[0] * 2 * b01[0]; - g[25] = g[9] * (xkxl + cpx[1]) + cpx[1] * 2 * b01[1]; - g[26] = g[10] * (xkxl + cpx[2]) + cpx[2] * 2 * b01[2]; - g[27] = g[11] * (xkxl + cpx[3]) + cpx[3] * 2 * b01[3]; - g[32] = 1; - g[33] = 1; - g[34] = 1; - g[35] = 1; - g[36] = cpy[0]; - g[37] = cpy[1]; - g[38] = cpy[2]; - g[39] = cpy[3]; - g[40] = cpy[0] * cpy[0] + b01[0]; - g[41] = cpy[1] * cpy[1] + b01[1]; - g[42] = cpy[2] * cpy[2] + b01[2]; - g[43] = cpy[3] * cpy[3] + b01[3]; - g[48] = ykyl + cpy[0]; - g[49] = ykyl + cpy[1]; - g[50] = ykyl + cpy[2]; - g[51] = ykyl + cpy[3]; - g[52] = cpy[0] * (ykyl + cpy[0]) + b01[0]; - g[53] = cpy[1] * (ykyl + cpy[1]) + b01[1]; - g[54] = cpy[2] * (ykyl + cpy[2]) + b01[2]; - g[55] = cpy[3] * (ykyl + cpy[3]) + b01[3]; - g[56] = g[40] * (ykyl + cpy[0]) + cpy[0] * 2 * b01[0]; - g[57] = g[41] * (ykyl + cpy[1]) + cpy[1] * 2 * b01[1]; - g[58] = g[42] * (ykyl + cpy[2]) + cpy[2] * 2 * b01[2]; - g[59] = g[43] * (ykyl + cpy[3]) + cpy[3] * 2 * b01[3]; - - - - - g[68] = cpz[0] * g[64]; - g[69] = cpz[1] * g[65]; - g[70] = cpz[2] * g[66]; - g[71] = cpz[3] * g[67]; - g[72] = cpz[0] * g[68] + b01[0] * g[64]; - g[73] = cpz[1] * g[69] + b01[1] * g[65]; - g[74] = cpz[2] * g[70] + b01[2] * g[66]; - g[75] = cpz[3] * g[71] + b01[3] * g[67]; - g[80] = g[64] * (zkzl + cpz[0]); - g[81] = g[65] * (zkzl + cpz[1]); - g[82] = g[66] * (zkzl + cpz[2]); - g[83] = g[67] * (zkzl + cpz[3]); - g[84] = g[68] * (zkzl + cpz[0]) + b01[0] * g[64]; - g[85] = g[69] * (zkzl + cpz[1]) + b01[1] * g[65]; - g[86] = g[70] * (zkzl + cpz[2]) + b01[2] * g[66]; - g[87] = g[71] * (zkzl + cpz[3]) + b01[3] * g[67]; - g[88] = g[72] * (zkzl + cpz[0]) + 2 * b01[0] * g[68]; - g[89] = g[73] * (zkzl + cpz[1]) + 2 * b01[1] * g[69]; - g[90] = g[74] * (zkzl + cpz[2]) + 2 * b01[2] * g[70]; - g[91] = g[75] * (zkzl + cpz[3]) + 2 * b01[3] * g[71]; -} - -static inline void _srg0_2d4d_0030(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) -{ - double *cpx = bc->c0px; - double *cpy = bc->c0py; - double *cpz = bc->c0pz; - double *b01 = bc->b01; - g[0] = 1; - g[1] = 1; - g[2] = 1; - g[3] = 1; - g[4] = cpx[0]; - g[5] = cpx[1]; - g[6] = cpx[2]; - g[7] = cpx[3]; - g[8] = cpx[0] * cpx[0] + b01[0]; - g[9] = cpx[1] * cpx[1] + b01[1]; - g[10] = cpx[2] * cpx[2] + b01[2]; - g[11] = cpx[3] * cpx[3] + b01[3]; - g[12] = cpx[0] * (g[8] + 2 * b01[0]); - g[13] = cpx[1] * (g[9] + 2 * b01[1]); - g[14] = cpx[2] * (g[10] + 2 * b01[2]); - g[15] = cpx[3] * (g[11] + 2 * b01[3]); - g[16] = 1; - g[17] = 1; - g[18] = 1; - g[19] = 1; - g[20] = cpy[0]; - g[21] = cpy[1]; - g[22] = cpy[2]; - g[23] = cpy[3]; - g[24] = cpy[0] * cpy[0] + b01[0]; - g[25] = cpy[1] * cpy[1] + b01[1]; - g[26] = cpy[2] * cpy[2] + b01[2]; - g[27] = cpy[3] * cpy[3] + b01[3]; - g[28] = cpy[0] * (g[24] + 2 * b01[0]); - g[29] = cpy[1] * (g[25] + 2 * b01[1]); - g[30] = cpy[2] * (g[26] + 2 * b01[2]); - g[31] = cpy[3] * (g[27] + 2 * b01[3]); - - - - - g[36] = cpz[0] * g[32]; - g[37] = cpz[1] * g[33]; - g[38] = cpz[2] * g[34]; - g[39] = cpz[3] * g[35]; - g[40] = cpz[0] * g[36] + b01[0] * g[32]; - g[41] = cpz[1] * g[37] + b01[1] * g[33]; - g[42] = cpz[2] * g[38] + b01[2] * g[34]; - g[43] = cpz[3] * g[39] + b01[3] * g[35]; - g[44] = cpz[0] * g[40] + 2 * b01[0] * g[36]; - g[45] = cpz[1] * g[41] + 2 * b01[1] * g[37]; - g[46] = cpz[2] * g[42] + 2 * b01[2] * g[38]; - g[47] = cpz[3] * g[43] + 2 * b01[3] * g[39]; -} - -static inline void _srg0_2d4d_0100(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) -{ - double *c0x = bc->c00x; - double *c0y = bc->c00y; - double *c0z = bc->c00z; - g[0] = 1; - g[1] = 1; - g[2] = c0x[0]; - g[3] = c0x[1]; - g[4] = 1; - g[5] = 1; - g[6] = c0y[0]; - g[7] = c0y[1]; - - - g[10] = c0z[0] * g[8]; - g[11] = c0z[1] * g[9]; -} - -static inline void _srg0_2d4d_0101(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) -{ - double *c0x = bc->c00x; - double *c0y = bc->c00y; - double *c0z = bc->c00z; - double *cpx = bc->c0px; - double *cpy = bc->c0py; - double *cpz = bc->c0pz; - double *b00 = bc->b00; - g[0] = 1; - g[1] = 1; - g[2] = 1; - g[3] = 1; - g[4] = cpx[0]; - g[5] = cpx[1]; - g[6] = cpx[2]; - g[7] = cpx[3]; - g[8] = c0x[0]; - g[9] = c0x[1]; - g[10] = c0x[2]; - g[11] = c0x[3]; - g[12] = cpx[0] * c0x[0] + b00[0]; - g[13] = cpx[1] * c0x[1] + b00[1]; - g[14] = cpx[2] * c0x[2] + b00[2]; - g[15] = cpx[3] * c0x[3] + b00[3]; - g[16] = 1; - g[17] = 1; - g[18] = 1; - g[19] = 1; - g[20] = cpy[0]; - g[21] = cpy[1]; - g[22] = cpy[2]; - g[23] = cpy[3]; - g[24] = c0y[0]; - g[25] = c0y[1]; - g[26] = c0y[2]; - g[27] = c0y[3]; - g[28] = cpy[0] * c0y[0] + b00[0]; - g[29] = cpy[1] * c0y[1] + b00[1]; - g[30] = cpy[2] * c0y[2] + b00[2]; - g[31] = cpy[3] * c0y[3] + b00[3]; - - - - - g[36] = cpz[0] * g[32]; - g[37] = cpz[1] * g[33]; - g[38] = cpz[2] * g[34]; - g[39] = cpz[3] * g[35]; - g[40] = c0z[0] * g[32]; - g[41] = c0z[1] * g[33]; - g[42] = c0z[2] * g[34]; - g[43] = c0z[3] * g[35]; - g[44] = cpz[0] * g[40] + b00[0] * g[32]; - g[45] = cpz[1] * g[41] + b00[1] * g[33]; - g[46] = cpz[2] * g[42] + b00[2] * g[34]; - g[47] = cpz[3] * g[43] + b00[3] * g[35]; -} - -static inline void _srg0_2d4d_0102(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) -{ - double *c0x = bc->c00x; - double *c0y = bc->c00y; - double *c0z = bc->c00z; - double *cpx = bc->c0px; - double *cpy = bc->c0py; - double *cpz = bc->c0pz; - double *b00 = bc->b00; - double *b01 = bc->b01; - g[0] = 1; - g[1] = 1; - g[2] = 1; - g[3] = 1; - g[4] = cpx[0]; - g[5] = cpx[1]; - g[6] = cpx[2]; - g[7] = cpx[3]; - g[12] = c0x[0]; - g[13] = c0x[1]; - g[14] = c0x[2]; - g[15] = c0x[3]; - g[8] = cpx[0] * cpx[0] + b01[0]; - g[9] = cpx[1] * cpx[1] + b01[1]; - g[10] = cpx[2] * cpx[2] + b01[2]; - g[11] = cpx[3] * cpx[3] + b01[3]; - g[16] = cpx[0] * c0x[0] + b00[0]; - g[17] = cpx[1] * c0x[1] + b00[1]; - g[18] = cpx[2] * c0x[2] + b00[2]; - g[19] = cpx[3] * c0x[3] + b00[3]; - g[20] = cpx[0] * (g[16] + b00[0]) + b01[0] * c0x[0]; - g[21] = cpx[1] * (g[17] + b00[1]) + b01[1] * c0x[1]; - g[22] = cpx[2] * (g[18] + b00[2]) + b01[2] * c0x[2]; - g[23] = cpx[3] * (g[19] + b00[3]) + b01[3] * c0x[3]; - g[24] = 1; - g[25] = 1; - g[26] = 1; - g[27] = 1; - g[28] = cpy[0]; - g[29] = cpy[1]; - g[30] = cpy[2]; - g[31] = cpy[3]; - g[36] = c0y[0]; - g[37] = c0y[1]; - g[38] = c0y[2]; - g[39] = c0y[3]; - g[32] = cpy[0] * cpy[0] + b01[0]; - g[33] = cpy[1] * cpy[1] + b01[1]; - g[34] = cpy[2] * cpy[2] + b01[2]; - g[35] = cpy[3] * cpy[3] + b01[3]; - g[40] = cpy[0] * c0y[0] + b00[0]; - g[41] = cpy[1] * c0y[1] + b00[1]; - g[42] = cpy[2] * c0y[2] + b00[2]; - g[43] = cpy[3] * c0y[3] + b00[3]; - g[44] = cpy[0] * (g[40] + b00[0]) + b01[0] * c0y[0]; - g[45] = cpy[1] * (g[41] + b00[1]) + b01[1] * c0y[1]; - g[46] = cpy[2] * (g[42] + b00[2]) + b01[2] * c0y[2]; - g[47] = cpy[3] * (g[43] + b00[3]) + b01[3] * c0y[3]; - - - - - g[52] = cpz[0] * g[48]; - g[53] = cpz[1] * g[49]; - g[54] = cpz[2] * g[50]; - g[55] = cpz[3] * g[51]; - g[60] = c0z[0] * g[48]; - g[61] = c0z[1] * g[49]; - g[62] = c0z[2] * g[50]; - g[63] = c0z[3] * g[51]; - g[56] = cpz[0] * g[52] + b01[0] * g[48]; - g[57] = cpz[1] * g[53] + b01[1] * g[49]; - g[58] = cpz[2] * g[54] + b01[2] * g[50]; - g[59] = cpz[3] * g[55] + b01[3] * g[51]; - g[64] = cpz[0] * g[60] + b00[0] * g[48]; - g[65] = cpz[1] * g[61] + b00[1] * g[49]; - g[66] = cpz[2] * g[62] + b00[2] * g[50]; - g[67] = cpz[3] * g[63] + b00[3] * g[51]; - g[68] = cpz[0] * g[64] + b01[0] * g[60] + b00[0] * g[52]; - g[69] = cpz[1] * g[65] + b01[1] * g[61] + b00[1] * g[53]; - g[70] = cpz[2] * g[66] + b01[2] * g[62] + b00[2] * g[54]; - g[71] = cpz[3] * g[67] + b01[3] * g[63] + b00[3] * g[55]; -} - -static inline void _srg0_2d4d_0110(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) -{ - double *c0x = bc->c00x; - double *c0y = bc->c00y; - double *c0z = bc->c00z; - double *cpx = bc->c0px; - double *cpy = bc->c0py; - double *cpz = bc->c0pz; - double *b00 = bc->b00; - g[0] = 1; - g[1] = 1; - g[2] = 1; - g[3] = 1; - g[4] = cpx[0]; - g[5] = cpx[1]; - g[6] = cpx[2]; - g[7] = cpx[3]; - g[8] = c0x[0]; - g[9] = c0x[1]; - g[10] = c0x[2]; - g[11] = c0x[3]; - g[12] = cpx[0] * c0x[0] + b00[0]; - g[13] = cpx[1] * c0x[1] + b00[1]; - g[14] = cpx[2] * c0x[2] + b00[2]; - g[15] = cpx[3] * c0x[3] + b00[3]; - g[16] = 1; - g[17] = 1; - g[18] = 1; - g[19] = 1; - g[20] = cpy[0]; - g[21] = cpy[1]; - g[22] = cpy[2]; - g[23] = cpy[3]; - g[24] = c0y[0]; - g[25] = c0y[1]; - g[26] = c0y[2]; - g[27] = c0y[3]; - g[28] = cpy[0] * c0y[0] + b00[0]; - g[29] = cpy[1] * c0y[1] + b00[1]; - g[30] = cpy[2] * c0y[2] + b00[2]; - g[31] = cpy[3] * c0y[3] + b00[3]; - - - - - g[36] = cpz[0] * g[32]; - g[37] = cpz[1] * g[33]; - g[38] = cpz[2] * g[34]; - g[39] = cpz[3] * g[35]; - g[40] = c0z[0] * g[32]; - g[41] = c0z[1] * g[33]; - g[42] = c0z[2] * g[34]; - g[43] = c0z[3] * g[35]; - g[44] = cpz[0] * g[40] + b00[0] * g[32]; - g[45] = cpz[1] * g[41] + b00[1] * g[33]; - g[46] = cpz[2] * g[42] + b00[2] * g[34]; - g[47] = cpz[3] * g[43] + b00[3] * g[35]; -} - -static inline void _srg0_2d4d_0111(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) -{ - double *c0x = bc->c00x; - double *c0y = bc->c00y; - double *c0z = bc->c00z; - double *cpx = bc->c0px; - double *cpy = bc->c0py; - double *cpz = bc->c0pz; - double *b00 = bc->b00; - double *b01 = bc->b01; - double xkxl = envs->rkrl[0]; - double ykyl = envs->rkrl[1]; - double zkzl = envs->rkrl[2]; - g[0] = 1; - g[1] = 1; - g[2] = 1; - g[3] = 1; - g[24] = c0x[0]; - g[25] = c0x[1]; - g[26] = c0x[2]; - g[27] = c0x[3]; - g[8] = cpx[0]; - g[9] = cpx[1]; - g[10] = cpx[2]; - g[11] = cpx[3]; - g[32] = cpx[0] * c0x[0] + b00[0]; - g[33] = cpx[1] * c0x[1] + b00[1]; - g[34] = cpx[2] * c0x[2] + b00[2]; - g[35] = cpx[3] * c0x[3] + b00[3]; - g[12] = cpx[0] * (xkxl + cpx[0]) + b01[0]; - g[13] = cpx[1] * (xkxl + cpx[1]) + b01[1]; - g[14] = cpx[2] * (xkxl + cpx[2]) + b01[2]; - g[15] = cpx[3] * (xkxl + cpx[3]) + b01[3]; - g[36] = g[32] * (xkxl + cpx[0]) + cpx[0] * b00[0] + b01[0] * c0x[0]; - g[37] = g[33] * (xkxl + cpx[1]) + cpx[1] * b00[1] + b01[1] * c0x[1]; - g[38] = g[34] * (xkxl + cpx[2]) + cpx[2] * b00[2] + b01[2] * c0x[2]; - g[39] = g[35] * (xkxl + cpx[3]) + cpx[3] * b00[3] + b01[3] * c0x[3]; - g[4] = xkxl + cpx[0]; - g[5] = xkxl + cpx[1]; - g[6] = xkxl + cpx[2]; - g[7] = xkxl + cpx[3]; - g[28] = c0x[0] * (xkxl + cpx[0]) + b00[0]; - g[29] = c0x[1] * (xkxl + cpx[1]) + b00[1]; - g[30] = c0x[2] * (xkxl + cpx[2]) + b00[2]; - g[31] = c0x[3] * (xkxl + cpx[3]) + b00[3]; - g[48] = 1; - g[49] = 1; - g[50] = 1; - g[51] = 1; - g[72] = c0y[0]; - g[73] = c0y[1]; - g[74] = c0y[2]; - g[75] = c0y[3]; - g[56] = cpy[0]; - g[57] = cpy[1]; - g[58] = cpy[2]; - g[59] = cpy[3]; - g[80] = cpy[0] * c0y[0] + b00[0]; - g[81] = cpy[1] * c0y[1] + b00[1]; - g[82] = cpy[2] * c0y[2] + b00[2]; - g[83] = cpy[3] * c0y[3] + b00[3]; - g[60] = cpy[0] * (ykyl + cpy[0]) + b01[0]; - g[61] = cpy[1] * (ykyl + cpy[1]) + b01[1]; - g[62] = cpy[2] * (ykyl + cpy[2]) + b01[2]; - g[63] = cpy[3] * (ykyl + cpy[3]) + b01[3]; - g[84] = g[80] * (ykyl + cpy[0]) + cpy[0] * b00[0] + b01[0] * c0y[0]; - g[85] = g[81] * (ykyl + cpy[1]) + cpy[1] * b00[1] + b01[1] * c0y[1]; - g[86] = g[82] * (ykyl + cpy[2]) + cpy[2] * b00[2] + b01[2] * c0y[2]; - g[87] = g[83] * (ykyl + cpy[3]) + cpy[3] * b00[3] + b01[3] * c0y[3]; - g[52] = ykyl + cpy[0]; - g[53] = ykyl + cpy[1]; - g[54] = ykyl + cpy[2]; - g[55] = ykyl + cpy[3]; - g[76] = c0y[0] * (ykyl + cpy[0]) + b00[0]; - g[77] = c0y[1] * (ykyl + cpy[1]) + b00[1]; - g[78] = c0y[2] * (ykyl + cpy[2]) + b00[2]; - g[79] = c0y[3] * (ykyl + cpy[3]) + b00[3]; - - - - - g[120] = c0z[0] * g[96]; - g[121] = c0z[1] * g[97]; - g[122] = c0z[2] * g[98]; - g[123] = c0z[3] * g[99]; - g[104] = cpz[0] * g[96]; - g[105] = cpz[1] * g[97]; - g[106] = cpz[2] * g[98]; - g[107] = cpz[3] * g[99]; - g[128] = cpz[0] * g[120] + b00[0] * g[96]; - g[129] = cpz[1] * g[121] + b00[1] * g[97]; - g[130] = cpz[2] * g[122] + b00[2] * g[98]; - g[131] = cpz[3] * g[123] + b00[3] * g[99]; - g[108] = g[104] * (zkzl + cpz[0]) + b01[0] * g[96]; - g[109] = g[105] * (zkzl + cpz[1]) + b01[1] * g[97]; - g[110] = g[106] * (zkzl + cpz[2]) + b01[2] * g[98]; - g[111] = g[107] * (zkzl + cpz[3]) + b01[3] * g[99]; - g[132] = g[128] * (zkzl + cpz[0]) + b01[0] * g[120] + b00[0] * g[104]; - g[133] = g[129] * (zkzl + cpz[1]) + b01[1] * g[121] + b00[1] * g[105]; - g[134] = g[130] * (zkzl + cpz[2]) + b01[2] * g[122] + b00[2] * g[106]; - g[135] = g[131] * (zkzl + cpz[3]) + b01[3] * g[123] + b00[3] * g[107]; - g[100] = g[96] * (zkzl + cpz[0]); - g[101] = g[97] * (zkzl + cpz[1]); - g[102] = g[98] * (zkzl + cpz[2]); - g[103] = g[99] * (zkzl + cpz[3]); - g[124] = g[120] * (zkzl + cpz[0]) + b00[0] * g[96]; - g[125] = g[121] * (zkzl + cpz[1]) + b00[1] * g[97]; - g[126] = g[122] * (zkzl + cpz[2]) + b00[2] * g[98]; - g[127] = g[123] * (zkzl + cpz[3]) + b00[3] * g[99]; -} - -static inline void _srg0_2d4d_0120(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) -{ - double *c0x = bc->c00x; - double *c0y = bc->c00y; - double *c0z = bc->c00z; - double *cpx = bc->c0px; - double *cpy = bc->c0py; - double *cpz = bc->c0pz; - double *b00 = bc->b00; - double *b01 = bc->b01; - g[0] = 1; - g[1] = 1; - g[2] = 1; - g[3] = 1; - g[4] = cpx[0]; - g[5] = cpx[1]; - g[6] = cpx[2]; - g[7] = cpx[3]; - g[12] = c0x[0]; - g[13] = c0x[1]; - g[14] = c0x[2]; - g[15] = c0x[3]; - g[8] = cpx[0] * cpx[0] + b01[0]; - g[9] = cpx[1] * cpx[1] + b01[1]; - g[10] = cpx[2] * cpx[2] + b01[2]; - g[11] = cpx[3] * cpx[3] + b01[3]; - g[16] = cpx[0] * c0x[0] + b00[0]; - g[17] = cpx[1] * c0x[1] + b00[1]; - g[18] = cpx[2] * c0x[2] + b00[2]; - g[19] = cpx[3] * c0x[3] + b00[3]; - g[20] = cpx[0] * (g[16] + b00[0]) + b01[0] * c0x[0]; - g[21] = cpx[1] * (g[17] + b00[1]) + b01[1] * c0x[1]; - g[22] = cpx[2] * (g[18] + b00[2]) + b01[2] * c0x[2]; - g[23] = cpx[3] * (g[19] + b00[3]) + b01[3] * c0x[3]; - g[24] = 1; - g[25] = 1; - g[26] = 1; - g[27] = 1; - g[28] = cpy[0]; - g[29] = cpy[1]; - g[30] = cpy[2]; - g[31] = cpy[3]; - g[36] = c0y[0]; - g[37] = c0y[1]; - g[38] = c0y[2]; - g[39] = c0y[3]; - g[32] = cpy[0] * cpy[0] + b01[0]; - g[33] = cpy[1] * cpy[1] + b01[1]; - g[34] = cpy[2] * cpy[2] + b01[2]; - g[35] = cpy[3] * cpy[3] + b01[3]; - g[40] = cpy[0] * c0y[0] + b00[0]; - g[41] = cpy[1] * c0y[1] + b00[1]; - g[42] = cpy[2] * c0y[2] + b00[2]; - g[43] = cpy[3] * c0y[3] + b00[3]; - g[44] = cpy[0] * (g[40] + b00[0]) + b01[0] * c0y[0]; - g[45] = cpy[1] * (g[41] + b00[1]) + b01[1] * c0y[1]; - g[46] = cpy[2] * (g[42] + b00[2]) + b01[2] * c0y[2]; - g[47] = cpy[3] * (g[43] + b00[3]) + b01[3] * c0y[3]; - - - - - g[52] = cpz[0] * g[48]; - g[53] = cpz[1] * g[49]; - g[54] = cpz[2] * g[50]; - g[55] = cpz[3] * g[51]; - g[60] = c0z[0] * g[48]; - g[61] = c0z[1] * g[49]; - g[62] = c0z[2] * g[50]; - g[63] = c0z[3] * g[51]; - g[56] = cpz[0] * g[52] + b01[0] * g[48]; - g[57] = cpz[1] * g[53] + b01[1] * g[49]; - g[58] = cpz[2] * g[54] + b01[2] * g[50]; - g[59] = cpz[3] * g[55] + b01[3] * g[51]; - g[64] = cpz[0] * g[60] + b00[0] * g[48]; - g[65] = cpz[1] * g[61] + b00[1] * g[49]; - g[66] = cpz[2] * g[62] + b00[2] * g[50]; - g[67] = cpz[3] * g[63] + b00[3] * g[51]; - g[68] = cpz[0] * g[64] + b01[0] * g[60] + b00[0] * g[52]; - g[69] = cpz[1] * g[65] + b01[1] * g[61] + b00[1] * g[53]; - g[70] = cpz[2] * g[66] + b01[2] * g[62] + b00[2] * g[54]; - g[71] = cpz[3] * g[67] + b01[3] * g[63] + b00[3] * g[55]; -} - -static inline void _srg0_2d4d_0200(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) -{ - double *c0x = bc->c00x; - double *c0y = bc->c00y; - double *c0z = bc->c00z; - double *b10 = bc->b10; - g[0] = 1; - g[1] = 1; - g[2] = 1; - g[3] = 1; - g[4] = c0x[0]; - g[5] = c0x[1]; - g[6] = c0x[2]; - g[7] = c0x[3]; - g[8] = c0x[0] * c0x[0] + b10[0]; - g[9] = c0x[1] * c0x[1] + b10[1]; - g[10] = c0x[2] * c0x[2] + b10[2]; - g[11] = c0x[3] * c0x[3] + b10[3]; - g[12] = 1; - g[13] = 1; - g[14] = 1; - g[15] = 1; - g[16] = c0y[0]; - g[17] = c0y[1]; - g[18] = c0y[2]; - g[19] = c0y[3]; - g[20] = c0y[0] * c0y[0] + b10[0]; - g[21] = c0y[1] * c0y[1] + b10[1]; - g[22] = c0y[2] * c0y[2] + b10[2]; - g[23] = c0y[3] * c0y[3] + b10[3]; - - - - - g[28] = c0z[0] * g[24]; - g[29] = c0z[1] * g[25]; - g[30] = c0z[2] * g[26]; - g[31] = c0z[3] * g[27]; - g[32] = c0z[0] * g[28] + b10[0] * g[24]; - g[33] = c0z[1] * g[29] + b10[1] * g[25]; - g[34] = c0z[2] * g[30] + b10[2] * g[26]; - g[35] = c0z[3] * g[31] + b10[3] * g[27]; -} - -static inline void _srg0_2d4d_0201(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) -{ - double *c0x = bc->c00x; - double *c0y = bc->c00y; - double *c0z = bc->c00z; - double *cpx = bc->c0px; - double *cpy = bc->c0py; - double *cpz = bc->c0pz; - double *b00 = bc->b00; - double *b10 = bc->b10; - g[0] = 1; - g[1] = 1; - g[2] = 1; - g[3] = 1; - g[8] = c0x[0]; - g[9] = c0x[1]; - g[10] = c0x[2]; - g[11] = c0x[3]; - g[16] = c0x[0] * c0x[0] + b10[0]; - g[17] = c0x[1] * c0x[1] + b10[1]; - g[18] = c0x[2] * c0x[2] + b10[2]; - g[19] = c0x[3] * c0x[3] + b10[3]; - g[4] = cpx[0]; - g[5] = cpx[1]; - g[6] = cpx[2]; - g[7] = cpx[3]; - g[12] = cpx[0] * c0x[0] + b00[0]; - g[13] = cpx[1] * c0x[1] + b00[1]; - g[14] = cpx[2] * c0x[2] + b00[2]; - g[15] = cpx[3] * c0x[3] + b00[3]; - g[20] = c0x[0] * (g[12] + b00[0]) + b10[0] * cpx[0]; - g[21] = c0x[1] * (g[13] + b00[1]) + b10[1] * cpx[1]; - g[22] = c0x[2] * (g[14] + b00[2]) + b10[2] * cpx[2]; - g[23] = c0x[3] * (g[15] + b00[3]) + b10[3] * cpx[3]; - g[24] = 1; - g[25] = 1; - g[26] = 1; - g[27] = 1; - g[32] = c0y[0]; - g[33] = c0y[1]; - g[34] = c0y[2]; - g[35] = c0y[3]; - g[40] = c0y[0] * c0y[0] + b10[0]; - g[41] = c0y[1] * c0y[1] + b10[1]; - g[42] = c0y[2] * c0y[2] + b10[2]; - g[43] = c0y[3] * c0y[3] + b10[3]; - g[28] = cpy[0]; - g[29] = cpy[1]; - g[30] = cpy[2]; - g[31] = cpy[3]; - g[36] = cpy[0] * c0y[0] + b00[0]; - g[37] = cpy[1] * c0y[1] + b00[1]; - g[38] = cpy[2] * c0y[2] + b00[2]; - g[39] = cpy[3] * c0y[3] + b00[3]; - g[44] = c0y[0] * (g[36] + b00[0]) + b10[0] * cpy[0]; - g[45] = c0y[1] * (g[37] + b00[1]) + b10[1] * cpy[1]; - g[46] = c0y[2] * (g[38] + b00[2]) + b10[2] * cpy[2]; - g[47] = c0y[3] * (g[39] + b00[3]) + b10[3] * cpy[3]; - - - - - g[56] = c0z[0] * g[48]; - g[57] = c0z[1] * g[49]; - g[58] = c0z[2] * g[50]; - g[59] = c0z[3] * g[51]; - g[64] = c0z[0] * g[56] + b10[0] * g[48]; - g[65] = c0z[1] * g[57] + b10[1] * g[49]; - g[66] = c0z[2] * g[58] + b10[2] * g[50]; - g[67] = c0z[3] * g[59] + b10[3] * g[51]; - g[52] = cpz[0] * g[48]; - g[53] = cpz[1] * g[49]; - g[54] = cpz[2] * g[50]; - g[55] = cpz[3] * g[51]; - g[60] = cpz[0] * g[56] + b00[0] * g[48]; - g[61] = cpz[1] * g[57] + b00[1] * g[49]; - g[62] = cpz[2] * g[58] + b00[2] * g[50]; - g[63] = cpz[3] * g[59] + b00[3] * g[51]; - g[68] = c0z[0] * g[60] + b10[0] * g[52] + b00[0] * g[56]; - g[69] = c0z[1] * g[61] + b10[1] * g[53] + b00[1] * g[57]; - g[70] = c0z[2] * g[62] + b10[2] * g[54] + b00[2] * g[58]; - g[71] = c0z[3] * g[63] + b10[3] * g[55] + b00[3] * g[59]; -} - -static inline void _srg0_2d4d_0210(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) -{ - double *c0x = bc->c00x; - double *c0y = bc->c00y; - double *c0z = bc->c00z; - double *cpx = bc->c0px; - double *cpy = bc->c0py; - double *cpz = bc->c0pz; - double *b00 = bc->b00; - double *b10 = bc->b10; - g[0] = 1; - g[1] = 1; - g[2] = 1; - g[3] = 1; - g[4] = cpx[0]; - g[5] = cpx[1]; - g[6] = cpx[2]; - g[7] = cpx[3]; - g[8] = c0x[0]; - g[9] = c0x[1]; - g[10] = c0x[2]; - g[11] = c0x[3]; - g[12] = cpx[0] * c0x[0] + b00[0]; - g[13] = cpx[1] * c0x[1] + b00[1]; - g[14] = cpx[2] * c0x[2] + b00[2]; - g[15] = cpx[3] * c0x[3] + b00[3]; - g[16] = c0x[0] * c0x[0] + b10[0]; - g[17] = c0x[1] * c0x[1] + b10[1]; - g[18] = c0x[2] * c0x[2] + b10[2]; - g[19] = c0x[3] * c0x[3] + b10[3]; - g[20] = c0x[0] * (g[12] + b00[0]) + b10[0] * cpx[0]; - g[21] = c0x[1] * (g[13] + b00[1]) + b10[1] * cpx[1]; - g[22] = c0x[2] * (g[14] + b00[2]) + b10[2] * cpx[2]; - g[23] = c0x[3] * (g[15] + b00[3]) + b10[3] * cpx[3]; - g[24] = 1; - g[25] = 1; - g[26] = 1; - g[27] = 1; - g[28] = cpy[0]; - g[29] = cpy[1]; - g[30] = cpy[2]; - g[31] = cpy[3]; - g[32] = c0y[0]; - g[33] = c0y[1]; - g[34] = c0y[2]; - g[35] = c0y[3]; - g[36] = cpy[0] * c0y[0] + b00[0]; - g[37] = cpy[1] * c0y[1] + b00[1]; - g[38] = cpy[2] * c0y[2] + b00[2]; - g[39] = cpy[3] * c0y[3] + b00[3]; - g[40] = c0y[0] * c0y[0] + b10[0]; - g[41] = c0y[1] * c0y[1] + b10[1]; - g[42] = c0y[2] * c0y[2] + b10[2]; - g[43] = c0y[3] * c0y[3] + b10[3]; - g[44] = c0y[0] * (g[36] + b00[0]) + b10[0] * cpy[0]; - g[45] = c0y[1] * (g[37] + b00[1]) + b10[1] * cpy[1]; - g[46] = c0y[2] * (g[38] + b00[2]) + b10[2] * cpy[2]; - g[47] = c0y[3] * (g[39] + b00[3]) + b10[3] * cpy[3]; - - - - - g[52] = cpz[0] * g[48]; - g[53] = cpz[1] * g[49]; - g[54] = cpz[2] * g[50]; - g[55] = cpz[3] * g[51]; - g[56] = c0z[0] * g[48]; - g[57] = c0z[1] * g[49]; - g[58] = c0z[2] * g[50]; - g[59] = c0z[3] * g[51]; - g[60] = cpz[0] * g[56] + b00[0] * g[48]; - g[61] = cpz[1] * g[57] + b00[1] * g[49]; - g[62] = cpz[2] * g[58] + b00[2] * g[50]; - g[63] = cpz[3] * g[59] + b00[3] * g[51]; - g[64] = c0z[0] * g[56] + b10[0] * g[48]; - g[65] = c0z[1] * g[57] + b10[1] * g[49]; - g[66] = c0z[2] * g[58] + b10[2] * g[50]; - g[67] = c0z[3] * g[59] + b10[3] * g[51]; - g[68] = c0z[0] * g[60] + b10[0] * g[52] + b00[0] * g[56]; - g[69] = c0z[1] * g[61] + b10[1] * g[53] + b00[1] * g[57]; - g[70] = c0z[2] * g[62] + b10[2] * g[54] + b00[2] * g[58]; - g[71] = c0z[3] * g[63] + b10[3] * g[55] + b00[3] * g[59]; -} - -static inline void _srg0_2d4d_0300(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) -{ - double *c0x = bc->c00x; - double *c0y = bc->c00y; - double *c0z = bc->c00z; - double *b10 = bc->b10; - g[0] = 1; - g[1] = 1; - g[2] = 1; - g[3] = 1; - g[4] = c0x[0]; - g[5] = c0x[1]; - g[6] = c0x[2]; - g[7] = c0x[3]; - g[8] = c0x[0] * c0x[0] + b10[0]; - g[9] = c0x[1] * c0x[1] + b10[1]; - g[10] = c0x[2] * c0x[2] + b10[2]; - g[11] = c0x[3] * c0x[3] + b10[3]; - g[12] = c0x[0] * (g[8] + 2 * b10[0]); - g[13] = c0x[1] * (g[9] + 2 * b10[1]); - g[14] = c0x[2] * (g[10] + 2 * b10[2]); - g[15] = c0x[3] * (g[11] + 2 * b10[3]); - g[16] = 1; - g[17] = 1; - g[18] = 1; - g[19] = 1; - g[20] = c0y[0]; - g[21] = c0y[1]; - g[22] = c0y[2]; - g[23] = c0y[3]; - g[24] = c0y[0] * c0y[0] + b10[0]; - g[25] = c0y[1] * c0y[1] + b10[1]; - g[26] = c0y[2] * c0y[2] + b10[2]; - g[27] = c0y[3] * c0y[3] + b10[3]; - g[28] = c0y[0] * (g[24] + 2 * b10[0]); - g[29] = c0y[1] * (g[25] + 2 * b10[1]); - g[30] = c0y[2] * (g[26] + 2 * b10[2]); - g[31] = c0y[3] * (g[27] + 2 * b10[3]); - - - - - g[36] = c0z[0] * g[32]; - g[37] = c0z[1] * g[33]; - g[38] = c0z[2] * g[34]; - g[39] = c0z[3] * g[35]; - g[40] = c0z[0] * g[36] + b10[0] * g[32]; - g[41] = c0z[1] * g[37] + b10[1] * g[33]; - g[42] = c0z[2] * g[38] + b10[2] * g[34]; - g[43] = c0z[3] * g[39] + b10[3] * g[35]; - g[44] = c0z[0] * g[40] + 2 * b10[0] * g[36]; - g[45] = c0z[1] * g[41] + 2 * b10[1] * g[37]; - g[46] = c0z[2] * g[42] + 2 * b10[2] * g[38]; - g[47] = c0z[3] * g[43] + 2 * b10[3] * g[39]; -} - -static inline void _srg0_2d4d_1000(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) -{ - double *c0x = bc->c00x; - double *c0y = bc->c00y; - double *c0z = bc->c00z; - g[0] = 1; - g[1] = 1; - g[2] = c0x[0]; - g[3] = c0x[1]; - g[4] = 1; - g[5] = 1; - g[6] = c0y[0]; - g[7] = c0y[1]; - - - g[10] = c0z[0] * g[8]; - g[11] = c0z[1] * g[9]; -} - -static inline void _srg0_2d4d_1001(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) -{ - double *c0x = bc->c00x; - double *c0y = bc->c00y; - double *c0z = bc->c00z; - double *cpx = bc->c0px; - double *cpy = bc->c0py; - double *cpz = bc->c0pz; - double *b00 = bc->b00; - g[0] = 1; - g[1] = 1; - g[2] = 1; - g[3] = 1; - g[4] = c0x[0]; - g[5] = c0x[1]; - g[6] = c0x[2]; - g[7] = c0x[3]; - g[8] = cpx[0]; - g[9] = cpx[1]; - g[10] = cpx[2]; - g[11] = cpx[3]; - g[12] = cpx[0] * c0x[0] + b00[0]; - g[13] = cpx[1] * c0x[1] + b00[1]; - g[14] = cpx[2] * c0x[2] + b00[2]; - g[15] = cpx[3] * c0x[3] + b00[3]; - g[16] = 1; - g[17] = 1; - g[18] = 1; - g[19] = 1; - g[20] = c0y[0]; - g[21] = c0y[1]; - g[22] = c0y[2]; - g[23] = c0y[3]; - g[24] = cpy[0]; - g[25] = cpy[1]; - g[26] = cpy[2]; - g[27] = cpy[3]; - g[28] = cpy[0] * c0y[0] + b00[0]; - g[29] = cpy[1] * c0y[1] + b00[1]; - g[30] = cpy[2] * c0y[2] + b00[2]; - g[31] = cpy[3] * c0y[3] + b00[3]; - - - - - g[36] = c0z[0] * g[32]; - g[37] = c0z[1] * g[33]; - g[38] = c0z[2] * g[34]; - g[39] = c0z[3] * g[35]; - g[40] = cpz[0] * g[32]; - g[41] = cpz[1] * g[33]; - g[42] = cpz[2] * g[34]; - g[43] = cpz[3] * g[35]; - g[44] = cpz[0] * g[36] + b00[0] * g[32]; - g[45] = cpz[1] * g[37] + b00[1] * g[33]; - g[46] = cpz[2] * g[38] + b00[2] * g[34]; - g[47] = cpz[3] * g[39] + b00[3] * g[35]; -} - -static inline void _srg0_2d4d_1002(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) -{ - double *c0x = bc->c00x; - double *c0y = bc->c00y; - double *c0z = bc->c00z; - double *cpx = bc->c0px; - double *cpy = bc->c0py; - double *cpz = bc->c0pz; - double *b00 = bc->b00; - double *b01 = bc->b01; - g[0] = 1; - g[1] = 1; - g[2] = 1; - g[3] = 1; - g[4] = c0x[0]; - g[5] = c0x[1]; - g[6] = c0x[2]; - g[7] = c0x[3]; - g[8] = cpx[0]; - g[9] = cpx[1]; - g[10] = cpx[2]; - g[11] = cpx[3]; - g[12] = cpx[0] * c0x[0] + b00[0]; - g[13] = cpx[1] * c0x[1] + b00[1]; - g[14] = cpx[2] * c0x[2] + b00[2]; - g[15] = cpx[3] * c0x[3] + b00[3]; - g[16] = cpx[0] * cpx[0] + b01[0]; - g[17] = cpx[1] * cpx[1] + b01[1]; - g[18] = cpx[2] * cpx[2] + b01[2]; - g[19] = cpx[3] * cpx[3] + b01[3]; - g[20] = cpx[0] * (g[12] + b00[0]) + b01[0] * c0x[0]; - g[21] = cpx[1] * (g[13] + b00[1]) + b01[1] * c0x[1]; - g[22] = cpx[2] * (g[14] + b00[2]) + b01[2] * c0x[2]; - g[23] = cpx[3] * (g[15] + b00[3]) + b01[3] * c0x[3]; - g[24] = 1; - g[25] = 1; - g[26] = 1; - g[27] = 1; - g[28] = c0y[0]; - g[29] = c0y[1]; - g[30] = c0y[2]; - g[31] = c0y[3]; - g[32] = cpy[0]; - g[33] = cpy[1]; - g[34] = cpy[2]; - g[35] = cpy[3]; - g[36] = cpy[0] * c0y[0] + b00[0]; - g[37] = cpy[1] * c0y[1] + b00[1]; - g[38] = cpy[2] * c0y[2] + b00[2]; - g[39] = cpy[3] * c0y[3] + b00[3]; - g[40] = cpy[0] * cpy[0] + b01[0]; - g[41] = cpy[1] * cpy[1] + b01[1]; - g[42] = cpy[2] * cpy[2] + b01[2]; - g[43] = cpy[3] * cpy[3] + b01[3]; - g[44] = cpy[0] * (g[36] + b00[0]) + b01[0] * c0y[0]; - g[45] = cpy[1] * (g[37] + b00[1]) + b01[1] * c0y[1]; - g[46] = cpy[2] * (g[38] + b00[2]) + b01[2] * c0y[2]; - g[47] = cpy[3] * (g[39] + b00[3]) + b01[3] * c0y[3]; - - - - - g[52] = c0z[0] * g[48]; - g[53] = c0z[1] * g[49]; - g[54] = c0z[2] * g[50]; - g[55] = c0z[3] * g[51]; - g[56] = cpz[0] * g[48]; - g[57] = cpz[1] * g[49]; - g[58] = cpz[2] * g[50]; - g[59] = cpz[3] * g[51]; - g[60] = cpz[0] * g[52] + b00[0] * g[48]; - g[61] = cpz[1] * g[53] + b00[1] * g[49]; - g[62] = cpz[2] * g[54] + b00[2] * g[50]; - g[63] = cpz[3] * g[55] + b00[3] * g[51]; - g[64] = cpz[0] * g[56] + b01[0] * g[48]; - g[65] = cpz[1] * g[57] + b01[1] * g[49]; - g[66] = cpz[2] * g[58] + b01[2] * g[50]; - g[67] = cpz[3] * g[59] + b01[3] * g[51]; - g[68] = cpz[0] * g[60] + b01[0] * g[52] + b00[0] * g[56]; - g[69] = cpz[1] * g[61] + b01[1] * g[53] + b00[1] * g[57]; - g[70] = cpz[2] * g[62] + b01[2] * g[54] + b00[2] * g[58]; - g[71] = cpz[3] * g[63] + b01[3] * g[55] + b00[3] * g[59]; -} - -static inline void _srg0_2d4d_1010(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) -{ - double *c0x = bc->c00x; - double *c0y = bc->c00y; - double *c0z = bc->c00z; - double *cpx = bc->c0px; - double *cpy = bc->c0py; - double *cpz = bc->c0pz; - double *b00 = bc->b00; - g[0] = 1; - g[1] = 1; - g[2] = 1; - g[3] = 1; - g[4] = c0x[0]; - g[5] = c0x[1]; - g[6] = c0x[2]; - g[7] = c0x[3]; - g[8] = cpx[0]; - g[9] = cpx[1]; - g[10] = cpx[2]; - g[11] = cpx[3]; - g[12] = cpx[0] * c0x[0] + b00[0]; - g[13] = cpx[1] * c0x[1] + b00[1]; - g[14] = cpx[2] * c0x[2] + b00[2]; - g[15] = cpx[3] * c0x[3] + b00[3]; - g[16] = 1; - g[17] = 1; - g[18] = 1; - g[19] = 1; - g[20] = c0y[0]; - g[21] = c0y[1]; - g[22] = c0y[2]; - g[23] = c0y[3]; - g[24] = cpy[0]; - g[25] = cpy[1]; - g[26] = cpy[2]; - g[27] = cpy[3]; - g[28] = cpy[0] * c0y[0] + b00[0]; - g[29] = cpy[1] * c0y[1] + b00[1]; - g[30] = cpy[2] * c0y[2] + b00[2]; - g[31] = cpy[3] * c0y[3] + b00[3]; - - - - - g[36] = c0z[0] * g[32]; - g[37] = c0z[1] * g[33]; - g[38] = c0z[2] * g[34]; - g[39] = c0z[3] * g[35]; - g[40] = cpz[0] * g[32]; - g[41] = cpz[1] * g[33]; - g[42] = cpz[2] * g[34]; - g[43] = cpz[3] * g[35]; - g[44] = cpz[0] * g[36] + b00[0] * g[32]; - g[45] = cpz[1] * g[37] + b00[1] * g[33]; - g[46] = cpz[2] * g[38] + b00[2] * g[34]; - g[47] = cpz[3] * g[39] + b00[3] * g[35]; -} - -static inline void _srg0_2d4d_1011(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) -{ - double *c0x = bc->c00x; - double *c0y = bc->c00y; - double *c0z = bc->c00z; - double *cpx = bc->c0px; - double *cpy = bc->c0py; - double *cpz = bc->c0pz; - double *b00 = bc->b00; - double *b01 = bc->b01; - double xkxl = envs->rkrl[0]; - double ykyl = envs->rkrl[1]; - double zkzl = envs->rkrl[2]; - g[0] = 1; - g[1] = 1; - g[2] = 1; - g[3] = 1; - g[4] = c0x[0]; - g[5] = c0x[1]; - g[6] = c0x[2]; - g[7] = c0x[3]; - g[16] = cpx[0]; - g[17] = cpx[1]; - g[18] = cpx[2]; - g[19] = cpx[3]; - g[20] = cpx[0] * c0x[0] + b00[0]; - g[21] = cpx[1] * c0x[1] + b00[1]; - g[22] = cpx[2] * c0x[2] + b00[2]; - g[23] = cpx[3] * c0x[3] + b00[3]; - g[24] = cpx[0] * (xkxl + cpx[0]) + b01[0]; - g[25] = cpx[1] * (xkxl + cpx[1]) + b01[1]; - g[26] = cpx[2] * (xkxl + cpx[2]) + b01[2]; - g[27] = cpx[3] * (xkxl + cpx[3]) + b01[3]; - g[28] = g[20] * (xkxl + cpx[0]) + cpx[0] * b00[0] + b01[0] * c0x[0]; - g[29] = g[21] * (xkxl + cpx[1]) + cpx[1] * b00[1] + b01[1] * c0x[1]; - g[30] = g[22] * (xkxl + cpx[2]) + cpx[2] * b00[2] + b01[2] * c0x[2]; - g[31] = g[23] * (xkxl + cpx[3]) + cpx[3] * b00[3] + b01[3] * c0x[3]; - g[8] = xkxl + cpx[0]; - g[9] = xkxl + cpx[1]; - g[10] = xkxl + cpx[2]; - g[11] = xkxl + cpx[3]; - g[12] = c0x[0] * (xkxl + cpx[0]) + b00[0]; - g[13] = c0x[1] * (xkxl + cpx[1]) + b00[1]; - g[14] = c0x[2] * (xkxl + cpx[2]) + b00[2]; - g[15] = c0x[3] * (xkxl + cpx[3]) + b00[3]; - g[48] = 1; - g[49] = 1; - g[50] = 1; - g[51] = 1; - g[52] = c0y[0]; - g[53] = c0y[1]; - g[54] = c0y[2]; - g[55] = c0y[3]; - g[64] = cpy[0]; - g[65] = cpy[1]; - g[66] = cpy[2]; - g[67] = cpy[3]; - g[68] = cpy[0] * c0y[0] + b00[0]; - g[69] = cpy[1] * c0y[1] + b00[1]; - g[70] = cpy[2] * c0y[2] + b00[2]; - g[71] = cpy[3] * c0y[3] + b00[3]; - g[72] = cpy[0] * (ykyl + cpy[0]) + b01[0]; - g[73] = cpy[1] * (ykyl + cpy[1]) + b01[1]; - g[74] = cpy[2] * (ykyl + cpy[2]) + b01[2]; - g[75] = cpy[3] * (ykyl + cpy[3]) + b01[3]; - g[76] = g[68] * (ykyl + cpy[0]) + cpy[0] * b00[0] + b01[0] * c0y[0]; - g[77] = g[69] * (ykyl + cpy[1]) + cpy[1] * b00[1] + b01[1] * c0y[1]; - g[78] = g[70] * (ykyl + cpy[2]) + cpy[2] * b00[2] + b01[2] * c0y[2]; - g[79] = g[71] * (ykyl + cpy[3]) + cpy[3] * b00[3] + b01[3] * c0y[3]; - g[56] = ykyl + cpy[0]; - g[57] = ykyl + cpy[1]; - g[58] = ykyl + cpy[2]; - g[59] = ykyl + cpy[3]; - g[60] = c0y[0] * (ykyl + cpy[0]) + b00[0]; - g[61] = c0y[1] * (ykyl + cpy[1]) + b00[1]; - g[62] = c0y[2] * (ykyl + cpy[2]) + b00[2]; - g[63] = c0y[3] * (ykyl + cpy[3]) + b00[3]; - - - - - g[100] = c0z[0] * g[96]; - g[101] = c0z[1] * g[97]; - g[102] = c0z[2] * g[98]; - g[103] = c0z[3] * g[99]; - g[112] = cpz[0] * g[96]; - g[113] = cpz[1] * g[97]; - g[114] = cpz[2] * g[98]; - g[115] = cpz[3] * g[99]; - g[116] = cpz[0] * g[100] + b00[0] * g[96]; - g[117] = cpz[1] * g[101] + b00[1] * g[97]; - g[118] = cpz[2] * g[102] + b00[2] * g[98]; - g[119] = cpz[3] * g[103] + b00[3] * g[99]; - g[120] = g[112] * (zkzl + cpz[0]) + b01[0] * g[96]; - g[121] = g[113] * (zkzl + cpz[1]) + b01[1] * g[97]; - g[122] = g[114] * (zkzl + cpz[2]) + b01[2] * g[98]; - g[123] = g[115] * (zkzl + cpz[3]) + b01[3] * g[99]; - g[124] = g[116] * (zkzl + cpz[0]) + b01[0] * g[100] + b00[0] * g[112]; - g[125] = g[117] * (zkzl + cpz[1]) + b01[1] * g[101] + b00[1] * g[113]; - g[126] = g[118] * (zkzl + cpz[2]) + b01[2] * g[102] + b00[2] * g[114]; - g[127] = g[119] * (zkzl + cpz[3]) + b01[3] * g[103] + b00[3] * g[115]; - g[104] = g[96] * (zkzl + cpz[0]); - g[105] = g[97] * (zkzl + cpz[1]); - g[106] = g[98] * (zkzl + cpz[2]); - g[107] = g[99] * (zkzl + cpz[3]); - g[108] = g[100] * (zkzl + cpz[0]) + b00[0] * g[96]; - g[109] = g[101] * (zkzl + cpz[1]) + b00[1] * g[97]; - g[110] = g[102] * (zkzl + cpz[2]) + b00[2] * g[98]; - g[111] = g[103] * (zkzl + cpz[3]) + b00[3] * g[99]; -} - -static inline void _srg0_2d4d_1020(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) -{ - double *c0x = bc->c00x; - double *c0y = bc->c00y; - double *c0z = bc->c00z; - double *cpx = bc->c0px; - double *cpy = bc->c0py; - double *cpz = bc->c0pz; - double *b00 = bc->b00; - double *b01 = bc->b01; - g[0] = 1; - g[1] = 1; - g[2] = 1; - g[3] = 1; - g[4] = c0x[0]; - g[5] = c0x[1]; - g[6] = c0x[2]; - g[7] = c0x[3]; - g[8] = cpx[0]; - g[9] = cpx[1]; - g[10] = cpx[2]; - g[11] = cpx[3]; - g[12] = cpx[0] * c0x[0] + b00[0]; - g[13] = cpx[1] * c0x[1] + b00[1]; - g[14] = cpx[2] * c0x[2] + b00[2]; - g[15] = cpx[3] * c0x[3] + b00[3]; - g[16] = cpx[0] * cpx[0] + b01[0]; - g[17] = cpx[1] * cpx[1] + b01[1]; - g[18] = cpx[2] * cpx[2] + b01[2]; - g[19] = cpx[3] * cpx[3] + b01[3]; - g[20] = cpx[0] * (g[12] + b00[0]) + b01[0] * c0x[0]; - g[21] = cpx[1] * (g[13] + b00[1]) + b01[1] * c0x[1]; - g[22] = cpx[2] * (g[14] + b00[2]) + b01[2] * c0x[2]; - g[23] = cpx[3] * (g[15] + b00[3]) + b01[3] * c0x[3]; - g[24] = 1; - g[25] = 1; - g[26] = 1; - g[27] = 1; - g[28] = c0y[0]; - g[29] = c0y[1]; - g[30] = c0y[2]; - g[31] = c0y[3]; - g[32] = cpy[0]; - g[33] = cpy[1]; - g[34] = cpy[2]; - g[35] = cpy[3]; - g[36] = cpy[0] * c0y[0] + b00[0]; - g[37] = cpy[1] * c0y[1] + b00[1]; - g[38] = cpy[2] * c0y[2] + b00[2]; - g[39] = cpy[3] * c0y[3] + b00[3]; - g[40] = cpy[0] * cpy[0] + b01[0]; - g[41] = cpy[1] * cpy[1] + b01[1]; - g[42] = cpy[2] * cpy[2] + b01[2]; - g[43] = cpy[3] * cpy[3] + b01[3]; - g[44] = cpy[0] * (g[36] + b00[0]) + b01[0] * c0y[0]; - g[45] = cpy[1] * (g[37] + b00[1]) + b01[1] * c0y[1]; - g[46] = cpy[2] * (g[38] + b00[2]) + b01[2] * c0y[2]; - g[47] = cpy[3] * (g[39] + b00[3]) + b01[3] * c0y[3]; - - - - - g[52] = c0z[0] * g[48]; - g[53] = c0z[1] * g[49]; - g[54] = c0z[2] * g[50]; - g[55] = c0z[3] * g[51]; - g[56] = cpz[0] * g[48]; - g[57] = cpz[1] * g[49]; - g[58] = cpz[2] * g[50]; - g[59] = cpz[3] * g[51]; - g[60] = cpz[0] * g[52] + b00[0] * g[48]; - g[61] = cpz[1] * g[53] + b00[1] * g[49]; - g[62] = cpz[2] * g[54] + b00[2] * g[50]; - g[63] = cpz[3] * g[55] + b00[3] * g[51]; - g[64] = cpz[0] * g[56] + b01[0] * g[48]; - g[65] = cpz[1] * g[57] + b01[1] * g[49]; - g[66] = cpz[2] * g[58] + b01[2] * g[50]; - g[67] = cpz[3] * g[59] + b01[3] * g[51]; - g[68] = cpz[0] * g[60] + b01[0] * g[52] + b00[0] * g[56]; - g[69] = cpz[1] * g[61] + b01[1] * g[53] + b00[1] * g[57]; - g[70] = cpz[2] * g[62] + b01[2] * g[54] + b00[2] * g[58]; - g[71] = cpz[3] * g[63] + b01[3] * g[55] + b00[3] * g[59]; -} - -static inline void _srg0_2d4d_1100(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) -{ - double *c0x = bc->c00x; - double *c0y = bc->c00y; - double *c0z = bc->c00z; - double *b10 = bc->b10; - double xixj = envs->rirj[0]; - double yiyj = envs->rirj[1]; - double zizj = envs->rirj[2]; - g[0] = 1; - g[1] = 1; - g[2] = 1; - g[3] = 1; - g[8] = c0x[0]; - g[9] = c0x[1]; - g[10] = c0x[2]; - g[11] = c0x[3]; - g[12] = c0x[0] * (xixj + c0x[0]) + b10[0]; - g[13] = c0x[1] * (xixj + c0x[1]) + b10[1]; - g[14] = c0x[2] * (xixj + c0x[2]) + b10[2]; - g[15] = c0x[3] * (xixj + c0x[3]) + b10[3]; - g[4] = xixj + c0x[0]; - g[5] = xixj + c0x[1]; - g[6] = xixj + c0x[2]; - g[7] = xixj + c0x[3]; - g[24] = 1; - g[25] = 1; - g[26] = 1; - g[27] = 1; - g[32] = c0y[0]; - g[33] = c0y[1]; - g[34] = c0y[2]; - g[35] = c0y[3]; - g[36] = c0y[0] * (yiyj + c0y[0]) + b10[0]; - g[37] = c0y[1] * (yiyj + c0y[1]) + b10[1]; - g[38] = c0y[2] * (yiyj + c0y[2]) + b10[2]; - g[39] = c0y[3] * (yiyj + c0y[3]) + b10[3]; - g[28] = yiyj + c0y[0]; - g[29] = yiyj + c0y[1]; - g[30] = yiyj + c0y[2]; - g[31] = yiyj + c0y[3]; - - - - - g[56] = c0z[0] * g[48]; - g[57] = c0z[1] * g[49]; - g[58] = c0z[2] * g[50]; - g[59] = c0z[3] * g[51]; - g[60] = g[56] * (zizj + c0z[0]) + b10[0] * g[48]; - g[61] = g[57] * (zizj + c0z[1]) + b10[1] * g[49]; - g[62] = g[58] * (zizj + c0z[2]) + b10[2] * g[50]; - g[63] = g[59] * (zizj + c0z[3]) + b10[3] * g[51]; - g[52] = g[48] * (zizj + c0z[0]); - g[53] = g[49] * (zizj + c0z[1]); - g[54] = g[50] * (zizj + c0z[2]); - g[55] = g[51] * (zizj + c0z[3]); -} - -static inline void _srg0_2d4d_1101(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) -{ - double *c0x = bc->c00x; - double *c0y = bc->c00y; - double *c0z = bc->c00z; - double *cpx = bc->c0px; - double *cpy = bc->c0py; - double *cpz = bc->c0pz; - double *b00 = bc->b00; - double *b10 = bc->b10; - double xixj = envs->rirj[0]; - double yiyj = envs->rirj[1]; - double zizj = envs->rirj[2]; - g[0] = 1; - g[1] = 1; - g[2] = 1; - g[3] = 1; - g[16] = c0x[0]; - g[17] = c0x[1]; - g[18] = c0x[2]; - g[19] = c0x[3]; - g[8] = cpx[0]; - g[9] = cpx[1]; - g[10] = cpx[2]; - g[11] = cpx[3]; - g[24] = cpx[0] * c0x[0] + b00[0]; - g[25] = cpx[1] * c0x[1] + b00[1]; - g[26] = cpx[2] * c0x[2] + b00[2]; - g[27] = cpx[3] * c0x[3] + b00[3]; - g[20] = c0x[0] * (xixj + c0x[0]) + b10[0]; - g[21] = c0x[1] * (xixj + c0x[1]) + b10[1]; - g[22] = c0x[2] * (xixj + c0x[2]) + b10[2]; - g[23] = c0x[3] * (xixj + c0x[3]) + b10[3]; - g[4] = xixj + c0x[0]; - g[5] = xixj + c0x[1]; - g[6] = xixj + c0x[2]; - g[7] = xixj + c0x[3]; - g[28] = g[24] * (xixj + c0x[0]) + c0x[0] * b00[0] + b10[0] * cpx[0]; - g[29] = g[25] * (xixj + c0x[1]) + c0x[1] * b00[1] + b10[1] * cpx[1]; - g[30] = g[26] * (xixj + c0x[2]) + c0x[2] * b00[2] + b10[2] * cpx[2]; - g[31] = g[27] * (xixj + c0x[3]) + c0x[3] * b00[3] + b10[3] * cpx[3]; - g[12] = cpx[0] * (xixj + c0x[0]) + b00[0]; - g[13] = cpx[1] * (xixj + c0x[1]) + b00[1]; - g[14] = cpx[2] * (xixj + c0x[2]) + b00[2]; - g[15] = cpx[3] * (xixj + c0x[3]) + b00[3]; - g[48] = 1; - g[49] = 1; - g[50] = 1; - g[51] = 1; - g[64] = c0y[0]; - g[65] = c0y[1]; - g[66] = c0y[2]; - g[67] = c0y[3]; - g[56] = cpy[0]; - g[57] = cpy[1]; - g[58] = cpy[2]; - g[59] = cpy[3]; - g[72] = cpy[0] * c0y[0] + b00[0]; - g[73] = cpy[1] * c0y[1] + b00[1]; - g[74] = cpy[2] * c0y[2] + b00[2]; - g[75] = cpy[3] * c0y[3] + b00[3]; - g[68] = c0y[0] * (yiyj + c0y[0]) + b10[0]; - g[69] = c0y[1] * (yiyj + c0y[1]) + b10[1]; - g[70] = c0y[2] * (yiyj + c0y[2]) + b10[2]; - g[71] = c0y[3] * (yiyj + c0y[3]) + b10[3]; - g[52] = yiyj + c0y[0]; - g[53] = yiyj + c0y[1]; - g[54] = yiyj + c0y[2]; - g[55] = yiyj + c0y[3]; - g[76] = g[72] * (yiyj + c0y[0]) + c0y[0] * b00[0] + b10[0] * cpy[0]; - g[77] = g[73] * (yiyj + c0y[1]) + c0y[1] * b00[1] + b10[1] * cpy[1]; - g[78] = g[74] * (yiyj + c0y[2]) + c0y[2] * b00[2] + b10[2] * cpy[2]; - g[79] = g[75] * (yiyj + c0y[3]) + c0y[3] * b00[3] + b10[3] * cpy[3]; - g[60] = cpy[0] * (yiyj + c0y[0]) + b00[0]; - g[61] = cpy[1] * (yiyj + c0y[1]) + b00[1]; - g[62] = cpy[2] * (yiyj + c0y[2]) + b00[2]; - g[63] = cpy[3] * (yiyj + c0y[3]) + b00[3]; - - - - - g[112] = c0z[0] * g[96]; - g[113] = c0z[1] * g[97]; - g[114] = c0z[2] * g[98]; - g[115] = c0z[3] * g[99]; - g[104] = cpz[0] * g[96]; - g[105] = cpz[1] * g[97]; - g[106] = cpz[2] * g[98]; - g[107] = cpz[3] * g[99]; - g[120] = cpz[0] * g[112] + b00[0] * g[96]; - g[121] = cpz[1] * g[113] + b00[1] * g[97]; - g[122] = cpz[2] * g[114] + b00[2] * g[98]; - g[123] = cpz[3] * g[115] + b00[3] * g[99]; - g[116] = g[112] * (zizj + c0z[0]) + b10[0] * g[96]; - g[117] = g[113] * (zizj + c0z[1]) + b10[1] * g[97]; - g[118] = g[114] * (zizj + c0z[2]) + b10[2] * g[98]; - g[119] = g[115] * (zizj + c0z[3]) + b10[3] * g[99]; - g[100] = g[96] * (zizj + c0z[0]); - g[101] = g[97] * (zizj + c0z[1]); - g[102] = g[98] * (zizj + c0z[2]); - g[103] = g[99] * (zizj + c0z[3]); - g[124] = g[120] * (zizj + c0z[0]) + b10[0] * g[104] + b00[0] * g[112]; - g[125] = g[121] * (zizj + c0z[1]) + b10[1] * g[105] + b00[1] * g[113]; - g[126] = g[122] * (zizj + c0z[2]) + b10[2] * g[106] + b00[2] * g[114]; - g[127] = g[123] * (zizj + c0z[3]) + b10[3] * g[107] + b00[3] * g[115]; - g[108] = zizj * g[104] + cpz[0] * g[112] + b00[0] * g[96]; - g[109] = zizj * g[105] + cpz[1] * g[113] + b00[1] * g[97]; - g[110] = zizj * g[106] + cpz[2] * g[114] + b00[2] * g[98]; - g[111] = zizj * g[107] + cpz[3] * g[115] + b00[3] * g[99]; -} - -static inline void _srg0_2d4d_1110(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) -{ - double *c0x = bc->c00x; - double *c0y = bc->c00y; - double *c0z = bc->c00z; - double *cpx = bc->c0px; - double *cpy = bc->c0py; - double *cpz = bc->c0pz; - double *b00 = bc->b00; - double *b10 = bc->b10; - double xixj = envs->rirj[0]; - double yiyj = envs->rirj[1]; - double zizj = envs->rirj[2]; - g[0] = 1; - g[1] = 1; - g[2] = 1; - g[3] = 1; - g[16] = c0x[0]; - g[17] = c0x[1]; - g[18] = c0x[2]; - g[19] = c0x[3]; - g[8] = cpx[0]; - g[9] = cpx[1]; - g[10] = cpx[2]; - g[11] = cpx[3]; - g[24] = cpx[0] * c0x[0] + b00[0]; - g[25] = cpx[1] * c0x[1] + b00[1]; - g[26] = cpx[2] * c0x[2] + b00[2]; - g[27] = cpx[3] * c0x[3] + b00[3]; - g[20] = c0x[0] * (xixj + c0x[0]) + b10[0]; - g[21] = c0x[1] * (xixj + c0x[1]) + b10[1]; - g[22] = c0x[2] * (xixj + c0x[2]) + b10[2]; - g[23] = c0x[3] * (xixj + c0x[3]) + b10[3]; - g[4] = xixj + c0x[0]; - g[5] = xixj + c0x[1]; - g[6] = xixj + c0x[2]; - g[7] = xixj + c0x[3]; - g[28] = g[24] * (xixj + c0x[0]) + c0x[0] * b00[0] + b10[0] * cpx[0]; - g[29] = g[25] * (xixj + c0x[1]) + c0x[1] * b00[1] + b10[1] * cpx[1]; - g[30] = g[26] * (xixj + c0x[2]) + c0x[2] * b00[2] + b10[2] * cpx[2]; - g[31] = g[27] * (xixj + c0x[3]) + c0x[3] * b00[3] + b10[3] * cpx[3]; - g[12] = cpx[0] * (xixj + c0x[0]) + b00[0]; - g[13] = cpx[1] * (xixj + c0x[1]) + b00[1]; - g[14] = cpx[2] * (xixj + c0x[2]) + b00[2]; - g[15] = cpx[3] * (xixj + c0x[3]) + b00[3]; - g[48] = 1; - g[49] = 1; - g[50] = 1; - g[51] = 1; - g[64] = c0y[0]; - g[65] = c0y[1]; - g[66] = c0y[2]; - g[67] = c0y[3]; - g[56] = cpy[0]; - g[57] = cpy[1]; - g[58] = cpy[2]; - g[59] = cpy[3]; - g[72] = cpy[0] * c0y[0] + b00[0]; - g[73] = cpy[1] * c0y[1] + b00[1]; - g[74] = cpy[2] * c0y[2] + b00[2]; - g[75] = cpy[3] * c0y[3] + b00[3]; - g[68] = c0y[0] * (yiyj + c0y[0]) + b10[0]; - g[69] = c0y[1] * (yiyj + c0y[1]) + b10[1]; - g[70] = c0y[2] * (yiyj + c0y[2]) + b10[2]; - g[71] = c0y[3] * (yiyj + c0y[3]) + b10[3]; - g[52] = yiyj + c0y[0]; - g[53] = yiyj + c0y[1]; - g[54] = yiyj + c0y[2]; - g[55] = yiyj + c0y[3]; - g[76] = g[72] * (yiyj + c0y[0]) + c0y[0] * b00[0] + b10[0] * cpy[0]; - g[77] = g[73] * (yiyj + c0y[1]) + c0y[1] * b00[1] + b10[1] * cpy[1]; - g[78] = g[74] * (yiyj + c0y[2]) + c0y[2] * b00[2] + b10[2] * cpy[2]; - g[79] = g[75] * (yiyj + c0y[3]) + c0y[3] * b00[3] + b10[3] * cpy[3]; - g[60] = cpy[0] * (yiyj + c0y[0]) + b00[0]; - g[61] = cpy[1] * (yiyj + c0y[1]) + b00[1]; - g[62] = cpy[2] * (yiyj + c0y[2]) + b00[2]; - g[63] = cpy[3] * (yiyj + c0y[3]) + b00[3]; - - - - - g[112] = c0z[0] * g[96]; - g[113] = c0z[1] * g[97]; - g[114] = c0z[2] * g[98]; - g[115] = c0z[3] * g[99]; - g[104] = cpz[0] * g[96]; - g[105] = cpz[1] * g[97]; - g[106] = cpz[2] * g[98]; - g[107] = cpz[3] * g[99]; - g[120] = cpz[0] * g[112] + b00[0] * g[96]; - g[121] = cpz[1] * g[113] + b00[1] * g[97]; - g[122] = cpz[2] * g[114] + b00[2] * g[98]; - g[123] = cpz[3] * g[115] + b00[3] * g[99]; - g[116] = g[112] * (zizj + c0z[0]) + b10[0] * g[96]; - g[117] = g[113] * (zizj + c0z[1]) + b10[1] * g[97]; - g[118] = g[114] * (zizj + c0z[2]) + b10[2] * g[98]; - g[119] = g[115] * (zizj + c0z[3]) + b10[3] * g[99]; - g[100] = g[96] * (zizj + c0z[0]); - g[101] = g[97] * (zizj + c0z[1]); - g[102] = g[98] * (zizj + c0z[2]); - g[103] = g[99] * (zizj + c0z[3]); - g[124] = g[120] * (zizj + c0z[0]) + b10[0] * g[104] + b00[0] * g[112]; - g[125] = g[121] * (zizj + c0z[1]) + b10[1] * g[105] + b00[1] * g[113]; - g[126] = g[122] * (zizj + c0z[2]) + b10[2] * g[106] + b00[2] * g[114]; - g[127] = g[123] * (zizj + c0z[3]) + b10[3] * g[107] + b00[3] * g[115]; - g[108] = zizj * g[104] + cpz[0] * g[112] + b00[0] * g[96]; - g[109] = zizj * g[105] + cpz[1] * g[113] + b00[1] * g[97]; - g[110] = zizj * g[106] + cpz[2] * g[114] + b00[2] * g[98]; - g[111] = zizj * g[107] + cpz[3] * g[115] + b00[3] * g[99]; -} - -static inline void _srg0_2d4d_1200(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) -{ - double *c0x = bc->c00x; - double *c0y = bc->c00y; - double *c0z = bc->c00z; - double *b10 = bc->b10; - double xixj = envs->rirj[0]; - double yiyj = envs->rirj[1]; - double zizj = envs->rirj[2]; - g[0] = 1; - g[1] = 1; - g[2] = 1; - g[3] = 1; - g[8] = c0x[0]; - g[9] = c0x[1]; - g[10] = c0x[2]; - g[11] = c0x[3]; - g[16] = c0x[0] * c0x[0] + b10[0]; - g[17] = c0x[1] * c0x[1] + b10[1]; - g[18] = c0x[2] * c0x[2] + b10[2]; - g[19] = c0x[3] * c0x[3] + b10[3]; - g[20] = g[16] * (xixj + c0x[0]) + c0x[0] * 2 * b10[0]; - g[21] = g[17] * (xixj + c0x[1]) + c0x[1] * 2 * b10[1]; - g[22] = g[18] * (xixj + c0x[2]) + c0x[2] * 2 * b10[2]; - g[23] = g[19] * (xixj + c0x[3]) + c0x[3] * 2 * b10[3]; - g[12] = c0x[0] * (xixj + c0x[0]) + b10[0]; - g[13] = c0x[1] * (xixj + c0x[1]) + b10[1]; - g[14] = c0x[2] * (xixj + c0x[2]) + b10[2]; - g[15] = c0x[3] * (xixj + c0x[3]) + b10[3]; - g[4] = xixj + c0x[0]; - g[5] = xixj + c0x[1]; - g[6] = xixj + c0x[2]; - g[7] = xixj + c0x[3]; - g[32] = 1; - g[33] = 1; - g[34] = 1; - g[35] = 1; - g[40] = c0y[0]; - g[41] = c0y[1]; - g[42] = c0y[2]; - g[43] = c0y[3]; - g[48] = c0y[0] * c0y[0] + b10[0]; - g[49] = c0y[1] * c0y[1] + b10[1]; - g[50] = c0y[2] * c0y[2] + b10[2]; - g[51] = c0y[3] * c0y[3] + b10[3]; - g[52] = g[48] * (yiyj + c0y[0]) + c0y[0] * 2 * b10[0]; - g[53] = g[49] * (yiyj + c0y[1]) + c0y[1] * 2 * b10[1]; - g[54] = g[50] * (yiyj + c0y[2]) + c0y[2] * 2 * b10[2]; - g[55] = g[51] * (yiyj + c0y[3]) + c0y[3] * 2 * b10[3]; - g[44] = c0y[0] * (yiyj + c0y[0]) + b10[0]; - g[45] = c0y[1] * (yiyj + c0y[1]) + b10[1]; - g[46] = c0y[2] * (yiyj + c0y[2]) + b10[2]; - g[47] = c0y[3] * (yiyj + c0y[3]) + b10[3]; - g[36] = yiyj + c0y[0]; - g[37] = yiyj + c0y[1]; - g[38] = yiyj + c0y[2]; - g[39] = yiyj + c0y[3]; - - - - - g[72] = c0z[0] * g[64]; - g[73] = c0z[1] * g[65]; - g[74] = c0z[2] * g[66]; - g[75] = c0z[3] * g[67]; - g[80] = c0z[0] * g[72] + b10[0] * g[64]; - g[81] = c0z[1] * g[73] + b10[1] * g[65]; - g[82] = c0z[2] * g[74] + b10[2] * g[66]; - g[83] = c0z[3] * g[75] + b10[3] * g[67]; - g[84] = g[80] * (zizj + c0z[0]) + 2 * b10[0] * g[72]; - g[85] = g[81] * (zizj + c0z[1]) + 2 * b10[1] * g[73]; - g[86] = g[82] * (zizj + c0z[2]) + 2 * b10[2] * g[74]; - g[87] = g[83] * (zizj + c0z[3]) + 2 * b10[3] * g[75]; - g[76] = g[72] * (zizj + c0z[0]) + b10[0] * g[64]; - g[77] = g[73] * (zizj + c0z[1]) + b10[1] * g[65]; - g[78] = g[74] * (zizj + c0z[2]) + b10[2] * g[66]; - g[79] = g[75] * (zizj + c0z[3]) + b10[3] * g[67]; - g[68] = g[64] * (zizj + c0z[0]); - g[69] = g[65] * (zizj + c0z[1]); - g[70] = g[66] * (zizj + c0z[2]); - g[71] = g[67] * (zizj + c0z[3]); -} - -static inline void _srg0_2d4d_2000(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) -{ - double *c0x = bc->c00x; - double *c0y = bc->c00y; - double *c0z = bc->c00z; - double *b10 = bc->b10; - g[0] = 1; - g[1] = 1; - g[2] = 1; - g[3] = 1; - g[4] = c0x[0]; - g[5] = c0x[1]; - g[6] = c0x[2]; - g[7] = c0x[3]; - g[8] = c0x[0] * c0x[0] + b10[0]; - g[9] = c0x[1] * c0x[1] + b10[1]; - g[10] = c0x[2] * c0x[2] + b10[2]; - g[11] = c0x[3] * c0x[3] + b10[3]; - g[12] = 1; - g[13] = 1; - g[14] = 1; - g[15] = 1; - g[16] = c0y[0]; - g[17] = c0y[1]; - g[18] = c0y[2]; - g[19] = c0y[3]; - g[20] = c0y[0] * c0y[0] + b10[0]; - g[21] = c0y[1] * c0y[1] + b10[1]; - g[22] = c0y[2] * c0y[2] + b10[2]; - g[23] = c0y[3] * c0y[3] + b10[3]; - - - - - g[28] = c0z[0] * g[24]; - g[29] = c0z[1] * g[25]; - g[30] = c0z[2] * g[26]; - g[31] = c0z[3] * g[27]; - g[32] = c0z[0] * g[28] + b10[0] * g[24]; - g[33] = c0z[1] * g[29] + b10[1] * g[25]; - g[34] = c0z[2] * g[30] + b10[2] * g[26]; - g[35] = c0z[3] * g[31] + b10[3] * g[27]; -} - -static inline void _srg0_2d4d_2001(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) -{ - double *c0x = bc->c00x; - double *c0y = bc->c00y; - double *c0z = bc->c00z; - double *cpx = bc->c0px; - double *cpy = bc->c0py; - double *cpz = bc->c0pz; - double *b00 = bc->b00; - double *b10 = bc->b10; - g[0] = 1; - g[1] = 1; - g[2] = 1; - g[3] = 1; - g[4] = c0x[0]; - g[5] = c0x[1]; - g[6] = c0x[2]; - g[7] = c0x[3]; - g[8] = c0x[0] * c0x[0] + b10[0]; - g[9] = c0x[1] * c0x[1] + b10[1]; - g[10] = c0x[2] * c0x[2] + b10[2]; - g[11] = c0x[3] * c0x[3] + b10[3]; - g[12] = cpx[0]; - g[13] = cpx[1]; - g[14] = cpx[2]; - g[15] = cpx[3]; - g[16] = cpx[0] * c0x[0] + b00[0]; - g[17] = cpx[1] * c0x[1] + b00[1]; - g[18] = cpx[2] * c0x[2] + b00[2]; - g[19] = cpx[3] * c0x[3] + b00[3]; - g[20] = c0x[0] * (g[16] + b00[0]) + b10[0] * cpx[0]; - g[21] = c0x[1] * (g[17] + b00[1]) + b10[1] * cpx[1]; - g[22] = c0x[2] * (g[18] + b00[2]) + b10[2] * cpx[2]; - g[23] = c0x[3] * (g[19] + b00[3]) + b10[3] * cpx[3]; - g[24] = 1; - g[25] = 1; - g[26] = 1; - g[27] = 1; - g[28] = c0y[0]; - g[29] = c0y[1]; - g[30] = c0y[2]; - g[31] = c0y[3]; - g[32] = c0y[0] * c0y[0] + b10[0]; - g[33] = c0y[1] * c0y[1] + b10[1]; - g[34] = c0y[2] * c0y[2] + b10[2]; - g[35] = c0y[3] * c0y[3] + b10[3]; - g[36] = cpy[0]; - g[37] = cpy[1]; - g[38] = cpy[2]; - g[39] = cpy[3]; - g[40] = cpy[0] * c0y[0] + b00[0]; - g[41] = cpy[1] * c0y[1] + b00[1]; - g[42] = cpy[2] * c0y[2] + b00[2]; - g[43] = cpy[3] * c0y[3] + b00[3]; - g[44] = c0y[0] * (g[40] + b00[0]) + b10[0] * cpy[0]; - g[45] = c0y[1] * (g[41] + b00[1]) + b10[1] * cpy[1]; - g[46] = c0y[2] * (g[42] + b00[2]) + b10[2] * cpy[2]; - g[47] = c0y[3] * (g[43] + b00[3]) + b10[3] * cpy[3]; - - - - - g[52] = c0z[0] * g[48]; - g[53] = c0z[1] * g[49]; - g[54] = c0z[2] * g[50]; - g[55] = c0z[3] * g[51]; - g[56] = c0z[0] * g[52] + b10[0] * g[48]; - g[57] = c0z[1] * g[53] + b10[1] * g[49]; - g[58] = c0z[2] * g[54] + b10[2] * g[50]; - g[59] = c0z[3] * g[55] + b10[3] * g[51]; - g[60] = cpz[0] * g[48]; - g[61] = cpz[1] * g[49]; - g[62] = cpz[2] * g[50]; - g[63] = cpz[3] * g[51]; - g[64] = cpz[0] * g[52] + b00[0] * g[48]; - g[65] = cpz[1] * g[53] + b00[1] * g[49]; - g[66] = cpz[2] * g[54] + b00[2] * g[50]; - g[67] = cpz[3] * g[55] + b00[3] * g[51]; - g[68] = c0z[0] * g[64] + b10[0] * g[60] + b00[0] * g[52]; - g[69] = c0z[1] * g[65] + b10[1] * g[61] + b00[1] * g[53]; - g[70] = c0z[2] * g[66] + b10[2] * g[62] + b00[2] * g[54]; - g[71] = c0z[3] * g[67] + b10[3] * g[63] + b00[3] * g[55]; -} - -static inline void _srg0_2d4d_2010(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) -{ - double *c0x = bc->c00x; - double *c0y = bc->c00y; - double *c0z = bc->c00z; - double *cpx = bc->c0px; - double *cpy = bc->c0py; - double *cpz = bc->c0pz; - double *b00 = bc->b00; - double *b10 = bc->b10; - g[0] = 1; - g[1] = 1; - g[2] = 1; - g[3] = 1; - g[4] = c0x[0]; - g[5] = c0x[1]; - g[6] = c0x[2]; - g[7] = c0x[3]; - g[8] = c0x[0] * c0x[0] + b10[0]; - g[9] = c0x[1] * c0x[1] + b10[1]; - g[10] = c0x[2] * c0x[2] + b10[2]; - g[11] = c0x[3] * c0x[3] + b10[3]; - g[12] = cpx[0]; - g[13] = cpx[1]; - g[14] = cpx[2]; - g[15] = cpx[3]; - g[16] = cpx[0] * c0x[0] + b00[0]; - g[17] = cpx[1] * c0x[1] + b00[1]; - g[18] = cpx[2] * c0x[2] + b00[2]; - g[19] = cpx[3] * c0x[3] + b00[3]; - g[20] = c0x[0] * (g[16] + b00[0]) + b10[0] * cpx[0]; - g[21] = c0x[1] * (g[17] + b00[1]) + b10[1] * cpx[1]; - g[22] = c0x[2] * (g[18] + b00[2]) + b10[2] * cpx[2]; - g[23] = c0x[3] * (g[19] + b00[3]) + b10[3] * cpx[3]; - g[24] = 1; - g[25] = 1; - g[26] = 1; - g[27] = 1; - g[28] = c0y[0]; - g[29] = c0y[1]; - g[30] = c0y[2]; - g[31] = c0y[3]; - g[32] = c0y[0] * c0y[0] + b10[0]; - g[33] = c0y[1] * c0y[1] + b10[1]; - g[34] = c0y[2] * c0y[2] + b10[2]; - g[35] = c0y[3] * c0y[3] + b10[3]; - g[36] = cpy[0]; - g[37] = cpy[1]; - g[38] = cpy[2]; - g[39] = cpy[3]; - g[40] = cpy[0] * c0y[0] + b00[0]; - g[41] = cpy[1] * c0y[1] + b00[1]; - g[42] = cpy[2] * c0y[2] + b00[2]; - g[43] = cpy[3] * c0y[3] + b00[3]; - g[44] = c0y[0] * (g[40] + b00[0]) + b10[0] * cpy[0]; - g[45] = c0y[1] * (g[41] + b00[1]) + b10[1] * cpy[1]; - g[46] = c0y[2] * (g[42] + b00[2]) + b10[2] * cpy[2]; - g[47] = c0y[3] * (g[43] + b00[3]) + b10[3] * cpy[3]; - - - - - g[52] = c0z[0] * g[48]; - g[53] = c0z[1] * g[49]; - g[54] = c0z[2] * g[50]; - g[55] = c0z[3] * g[51]; - g[56] = c0z[0] * g[52] + b10[0] * g[48]; - g[57] = c0z[1] * g[53] + b10[1] * g[49]; - g[58] = c0z[2] * g[54] + b10[2] * g[50]; - g[59] = c0z[3] * g[55] + b10[3] * g[51]; - g[60] = cpz[0] * g[48]; - g[61] = cpz[1] * g[49]; - g[62] = cpz[2] * g[50]; - g[63] = cpz[3] * g[51]; - g[64] = cpz[0] * g[52] + b00[0] * g[48]; - g[65] = cpz[1] * g[53] + b00[1] * g[49]; - g[66] = cpz[2] * g[54] + b00[2] * g[50]; - g[67] = cpz[3] * g[55] + b00[3] * g[51]; - g[68] = c0z[0] * g[64] + b10[0] * g[60] + b00[0] * g[52]; - g[69] = c0z[1] * g[65] + b10[1] * g[61] + b00[1] * g[53]; - g[70] = c0z[2] * g[66] + b10[2] * g[62] + b00[2] * g[54]; - g[71] = c0z[3] * g[67] + b10[3] * g[63] + b00[3] * g[55]; -} - -static inline void _srg0_2d4d_2100(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) -{ - double *c0x = bc->c00x; - double *c0y = bc->c00y; - double *c0z = bc->c00z; - double *b10 = bc->b10; - double xixj = envs->rirj[0]; - double yiyj = envs->rirj[1]; - double zizj = envs->rirj[2]; - g[0] = 1; - g[1] = 1; - g[2] = 1; - g[3] = 1; - g[4] = c0x[0]; - g[5] = c0x[1]; - g[6] = c0x[2]; - g[7] = c0x[3]; - g[8] = c0x[0] * c0x[0] + b10[0]; - g[9] = c0x[1] * c0x[1] + b10[1]; - g[10] = c0x[2] * c0x[2] + b10[2]; - g[11] = c0x[3] * c0x[3] + b10[3]; - g[24] = g[8] * (xixj + c0x[0]) + c0x[0] * 2 * b10[0]; - g[25] = g[9] * (xixj + c0x[1]) + c0x[1] * 2 * b10[1]; - g[26] = g[10] * (xixj + c0x[2]) + c0x[2] * 2 * b10[2]; - g[27] = g[11] * (xixj + c0x[3]) + c0x[3] * 2 * b10[3]; - g[20] = c0x[0] * (xixj + c0x[0]) + b10[0]; - g[21] = c0x[1] * (xixj + c0x[1]) + b10[1]; - g[22] = c0x[2] * (xixj + c0x[2]) + b10[2]; - g[23] = c0x[3] * (xixj + c0x[3]) + b10[3]; - g[16] = xixj + c0x[0]; - g[17] = xixj + c0x[1]; - g[18] = xixj + c0x[2]; - g[19] = xixj + c0x[3]; - g[32] = 1; - g[33] = 1; - g[34] = 1; - g[35] = 1; - g[36] = c0y[0]; - g[37] = c0y[1]; - g[38] = c0y[2]; - g[39] = c0y[3]; - g[40] = c0y[0] * c0y[0] + b10[0]; - g[41] = c0y[1] * c0y[1] + b10[1]; - g[42] = c0y[2] * c0y[2] + b10[2]; - g[43] = c0y[3] * c0y[3] + b10[3]; - g[56] = g[40] * (yiyj + c0y[0]) + c0y[0] * 2 * b10[0]; - g[57] = g[41] * (yiyj + c0y[1]) + c0y[1] * 2 * b10[1]; - g[58] = g[42] * (yiyj + c0y[2]) + c0y[2] * 2 * b10[2]; - g[59] = g[43] * (yiyj + c0y[3]) + c0y[3] * 2 * b10[3]; - g[52] = c0y[0] * (yiyj + c0y[0]) + b10[0]; - g[53] = c0y[1] * (yiyj + c0y[1]) + b10[1]; - g[54] = c0y[2] * (yiyj + c0y[2]) + b10[2]; - g[55] = c0y[3] * (yiyj + c0y[3]) + b10[3]; - g[48] = yiyj + c0y[0]; - g[49] = yiyj + c0y[1]; - g[50] = yiyj + c0y[2]; - g[51] = yiyj + c0y[3]; - - - - - g[68] = c0z[0] * g[64]; - g[69] = c0z[1] * g[65]; - g[70] = c0z[2] * g[66]; - g[71] = c0z[3] * g[67]; - g[72] = c0z[0] * g[68] + b10[0] * g[64]; - g[73] = c0z[1] * g[69] + b10[1] * g[65]; - g[74] = c0z[2] * g[70] + b10[2] * g[66]; - g[75] = c0z[3] * g[71] + b10[3] * g[67]; - g[88] = g[72] * (zizj + c0z[0]) + 2 * b10[0] * g[68]; - g[89] = g[73] * (zizj + c0z[1]) + 2 * b10[1] * g[69]; - g[90] = g[74] * (zizj + c0z[2]) + 2 * b10[2] * g[70]; - g[91] = g[75] * (zizj + c0z[3]) + 2 * b10[3] * g[71]; - g[84] = g[68] * (zizj + c0z[0]) + b10[0] * g[64]; - g[85] = g[69] * (zizj + c0z[1]) + b10[1] * g[65]; - g[86] = g[70] * (zizj + c0z[2]) + b10[2] * g[66]; - g[87] = g[71] * (zizj + c0z[3]) + b10[3] * g[67]; - g[80] = g[64] * (zizj + c0z[0]); - g[81] = g[65] * (zizj + c0z[1]); - g[82] = g[66] * (zizj + c0z[2]); - g[83] = g[67] * (zizj + c0z[3]); -} - -static inline void _srg0_2d4d_3000(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) -{ - double *c0x = bc->c00x; - double *c0y = bc->c00y; - double *c0z = bc->c00z; - double *b10 = bc->b10; - g[0] = 1; - g[1] = 1; - g[2] = 1; - g[3] = 1; - g[4] = c0x[0]; - g[5] = c0x[1]; - g[6] = c0x[2]; - g[7] = c0x[3]; - g[8] = c0x[0] * c0x[0] + b10[0]; - g[9] = c0x[1] * c0x[1] + b10[1]; - g[10] = c0x[2] * c0x[2] + b10[2]; - g[11] = c0x[3] * c0x[3] + b10[3]; - g[12] = c0x[0] * (g[8] + 2 * b10[0]); - g[13] = c0x[1] * (g[9] + 2 * b10[1]); - g[14] = c0x[2] * (g[10] + 2 * b10[2]); - g[15] = c0x[3] * (g[11] + 2 * b10[3]); - g[16] = 1; - g[17] = 1; - g[18] = 1; - g[19] = 1; - g[20] = c0y[0]; - g[21] = c0y[1]; - g[22] = c0y[2]; - g[23] = c0y[3]; - g[24] = c0y[0] * c0y[0] + b10[0]; - g[25] = c0y[1] * c0y[1] + b10[1]; - g[26] = c0y[2] * c0y[2] + b10[2]; - g[27] = c0y[3] * c0y[3] + b10[3]; - g[28] = c0y[0] * (g[24] + 2 * b10[0]); - g[29] = c0y[1] * (g[25] + 2 * b10[1]); - g[30] = c0y[2] * (g[26] + 2 * b10[2]); - g[31] = c0y[3] * (g[27] + 2 * b10[3]); - - - - - g[36] = c0z[0] * g[32]; - g[37] = c0z[1] * g[33]; - g[38] = c0z[2] * g[34]; - g[39] = c0z[3] * g[35]; - g[40] = c0z[0] * g[36] + b10[0] * g[32]; - g[41] = c0z[1] * g[37] + b10[1] * g[33]; - g[42] = c0z[2] * g[38] + b10[2] * g[34]; - g[43] = c0z[3] * g[39] + b10[3] * g[35]; - g[44] = c0z[0] * g[40] + 2 * b10[0] * g[36]; - g[45] = c0z[1] * g[41] + 2 * b10[1] * g[37]; - g[46] = c0z[2] * g[42] + 2 * b10[2] * g[38]; - g[47] = c0z[3] * g[43] + 2 * b10[3] * g[39]; -} - -void CINTsrg0_2e_2d4d_unrolled(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) -{ - int type_ijkl = ((envs->li_ceil << 6) | (envs->lj_ceil << 4) | - (envs->lk_ceil << 2) | (envs->ll_ceil)); - switch (type_ijkl) { - case 0b00000000: _srg0_2d4d_0000(g, bc, envs); return; - case 0b00000001: _srg0_2d4d_0001(g, bc, envs); return; - case 0b00000010: _srg0_2d4d_0002(g, bc, envs); return; - case 0b00000011: _srg0_2d4d_0003(g, bc, envs); return; - case 0b00000100: _srg0_2d4d_0010(g, bc, envs); return; - case 0b00000101: _srg0_2d4d_0011(g, bc, envs); return; - case 0b00000110: _srg0_2d4d_0012(g, bc, envs); return; - case 0b00001000: _srg0_2d4d_0020(g, bc, envs); return; - case 0b00001001: _srg0_2d4d_0021(g, bc, envs); return; - case 0b00001100: _srg0_2d4d_0030(g, bc, envs); return; - case 0b00010000: _srg0_2d4d_0100(g, bc, envs); return; - case 0b00010001: _srg0_2d4d_0101(g, bc, envs); return; - case 0b00010010: _srg0_2d4d_0102(g, bc, envs); return; - case 0b00010100: _srg0_2d4d_0110(g, bc, envs); return; - case 0b00010101: _srg0_2d4d_0111(g, bc, envs); return; - case 0b00011000: _srg0_2d4d_0120(g, bc, envs); return; - case 0b00100000: _srg0_2d4d_0200(g, bc, envs); return; - case 0b00100001: _srg0_2d4d_0201(g, bc, envs); return; - case 0b00100100: _srg0_2d4d_0210(g, bc, envs); return; - case 0b00110000: _srg0_2d4d_0300(g, bc, envs); return; - case 0b01000000: _srg0_2d4d_1000(g, bc, envs); return; - case 0b01000001: _srg0_2d4d_1001(g, bc, envs); return; - case 0b01000010: _srg0_2d4d_1002(g, bc, envs); return; - case 0b01000100: _srg0_2d4d_1010(g, bc, envs); return; - case 0b01000101: _srg0_2d4d_1011(g, bc, envs); return; - case 0b01001000: _srg0_2d4d_1020(g, bc, envs); return; - case 0b01010000: _srg0_2d4d_1100(g, bc, envs); return; - case 0b01010001: _srg0_2d4d_1101(g, bc, envs); return; - case 0b01010100: _srg0_2d4d_1110(g, bc, envs); return; - case 0b01100000: _srg0_2d4d_1200(g, bc, envs); return; - case 0b10000000: _srg0_2d4d_2000(g, bc, envs); return; - case 0b10000001: _srg0_2d4d_2001(g, bc, envs); return; - case 0b10000100: _srg0_2d4d_2010(g, bc, envs); return; - case 0b10010000: _srg0_2d4d_2100(g, bc, envs); return; - case 0b11000000: _srg0_2d4d_3000(g, bc, envs); return; - } - fprintf(stderr, "Dimension error for CINTg0_2e_lj2d4d: iklj = %d %d %d %d", - (int)envs->li_ceil, (int)envs->lk_ceil, - (int)envs->ll_ceil, (int)envs->lj_ceil); -} - -void CINTg0_2e_lj2d4d(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) -{ - CINTg0_2e_2d(g, bc, envs); - CINTg0_lj2d_4d(g, envs); -} - -void CINTg0_2e_kj2d4d(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) -{ - CINTg0_2e_2d(g, bc, envs); - CINTg0_kj2d_4d(g, envs); -} -void CINTg0_2e_ik2d4d(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) -{ - CINTg0_2e_2d(g, bc, envs); - CINTg0_ik2d_4d(g, envs); -} -void CINTg0_2e_il2d4d(double *restrict g, Rys2eT *bc, CINTEnvVars *envs) -{ - CINTg0_2e_2d(g, bc, envs); - CINTg0_il2d_4d(g, envs); -} - -FINT CINTg0_2e(double *g, double *rij, double *rkl, double cutoff, CINTEnvVars *envs) -{ - FINT irys; - FINT nroots = envs->nrys_roots; - double aij = envs->ai[0] + envs->aj[0]; - double akl = envs->ak[0] + envs->al[0]; - double a0, a1, fac1, x; - double u[MXRYSROOTS]; - double *w = g + envs->g_size * 2; - double xij_kl = rij[0] - rkl[0]; - double yij_kl = rij[1] - rkl[1]; - double zij_kl = rij[2] - rkl[2]; - double rr = xij_kl * xij_kl + yij_kl * yij_kl + zij_kl * zij_kl; - - a1 = aij * akl; - a0 = a1 / (aij + akl); - fac1 = sqrt(a0 / (a1 * a1 * a1)) * envs->fac[0]; - x = a0 * rr; - const double omega = envs->env[PTR_RANGE_OMEGA]; - double theta = 0; - if (omega == 0.) { - CINTrys_roots(nroots, x, u, w); - } else if (omega < 0.) { - - theta = omega * omega / (omega * omega + a0); - - - if (theta * x > cutoff || theta * x > EXPCUTOFF_SR) { - return 0; - } - int rorder = envs->rys_order; - if (rorder == nroots) { - CINTsr_rys_roots(nroots, x, sqrt(theta), u, w); - } else { - double sqrt_theta = -sqrt(theta); - CINTrys_roots(rorder, x, u, w); - CINTrys_roots(rorder, theta*x, u+rorder, w+rorder); - if (envs->g_size == 2) { - g[0] = 1; - g[1] = 1; - g[2] = 1; - g[3] = 1; - g[4] *= fac1; - g[5] *= fac1 * sqrt_theta; - return 1; - } - for (irys = rorder; irys < nroots; irys++) { - double ut = u[irys] * theta; - u[irys] = ut / (u[irys]+1.-ut); - w[irys] *= sqrt_theta; - } - } - } else { - - theta = omega * omega / (omega * omega + a0); - x *= theta; - fac1 *= sqrt(theta); - CINTrys_roots(nroots, x, u, w); - for (irys = 0; irys < nroots; irys++) { - double ut = u[irys] * theta; - u[irys] = ut / (u[irys]+1.-ut); - } - } - if (envs->g_size == 1) { - g[0] = 1; - g[1] = 1; - g[2] *= fac1; - return 1; - } - - double u2, tmp1, tmp2, tmp3, tmp4, tmp5; - double rijrx = rij[0] - envs->rx_in_rijrx[0]; - double rijry = rij[1] - envs->rx_in_rijrx[1]; - double rijrz = rij[2] - envs->rx_in_rijrx[2]; - double rklrx = rkl[0] - envs->rx_in_rklrx[0]; - double rklry = rkl[1] - envs->rx_in_rklrx[1]; - double rklrz = rkl[2] - envs->rx_in_rklrx[2]; - Rys2eT bc; - double *b00 = bc.b00; - double *b10 = bc.b10; - double *b01 = bc.b01; - double *c00x = bc.c00x; - double *c00y = bc.c00y; - double *c00z = bc.c00z; - double *c0px = bc.c0px; - double *c0py = bc.c0py; - double *c0pz = bc.c0pz; - - for (irys = 0; irys < nroots; irys++) { - u2 = a0 * u[irys]; - tmp4 = .5 / (u2 * (aij + akl) + a1); - tmp5 = u2 * tmp4; - tmp1 = 2. * tmp5; - tmp2 = tmp1 * akl; - tmp3 = tmp1 * aij; - b00[irys] = tmp5; - b10[irys] = tmp5 + tmp4 * akl; - b01[irys] = tmp5 + tmp4 * aij; - c00x[irys] = rijrx - tmp2 * xij_kl; - c00y[irys] = rijry - tmp2 * yij_kl; - c00z[irys] = rijrz - tmp2 * zij_kl; - c0px[irys] = rklrx + tmp3 * xij_kl; - c0py[irys] = rklry + tmp3 * yij_kl; - c0pz[irys] = rklrz + tmp3 * zij_kl; - w[irys] *= fac1; - } - - (*envs->f_g0_2d4d)(g, &bc, envs); - - return 1; -} - -void CINTnabla1i_2e(double *f, const double *g, - const FINT li, const FINT lj, const FINT lk, const FINT ll, - const CINTEnvVars *envs) -{ - FINT i, j, k, l, n, ptr; - const FINT di = envs->g_stride_i; - const FINT dk = envs->g_stride_k; - const FINT dl = envs->g_stride_l; - const FINT dj = envs->g_stride_j; - const FINT nroots = envs->nrys_roots; - const double ai2 = -2 * envs->ai[0]; - DEF_GXYZ(const double, g, gx, gy, gz); - DEF_GXYZ(double, f, fx, fy, fz); - - const double *p1x = gx - di; - const double *p1y = gy - di; - const double *p1z = gz - di; - const double *p2x = gx + di; - const double *p2y = gy + di; - const double *p2z = gz + di; - for (j = 0; j <= lj; j++) - for (l = 0; l <= ll; l++) - for (k = 0; k <= lk; k++) { - ptr = dj * j + dl * l + dk * k; - - for (n = ptr; n < ptr+nroots; n++) { - fx[n] = ai2 * p2x[n]; - fy[n] = ai2 * p2y[n]; - fz[n] = ai2 * p2z[n]; - } - ptr += di; - - for (i = 1; i <= li; i++) { - for (n = ptr; n < ptr+nroots; n++) { - fx[n] = i*p1x[n] + ai2*p2x[n]; - fy[n] = i*p1y[n] + ai2*p2y[n]; - fz[n] = i*p1z[n] + ai2*p2z[n]; - } - ptr += di; - } - } -} - -void CINTnabla1j_2e(double *f, const double *g, - const FINT li, const FINT lj, const FINT lk, const FINT ll, - const CINTEnvVars *envs) -{ - FINT i, j, k, l, n, ptr; - const FINT di = envs->g_stride_i; - const FINT dk = envs->g_stride_k; - const FINT dl = envs->g_stride_l; - const FINT dj = envs->g_stride_j; - const FINT nroots = envs->nrys_roots; - const double aj2 = -2 * envs->aj[0]; - DEF_GXYZ(const double, g, gx, gy, gz); - DEF_GXYZ(double, f, fx, fy, fz); - - const double *p1x = gx - dj; - const double *p1y = gy - dj; - const double *p1z = gz - dj; - const double *p2x = gx + dj; - const double *p2y = gy + dj; - const double *p2z = gz + dj; - - for (l = 0; l <= ll; l++) { - for (k = 0; k <= lk; k++) { - ptr = dl * l + dk * k; - for (i = 0; i <= li; i++) { - for (n = ptr; n < ptr+nroots; n++) { - fx[n] = aj2 * p2x[n]; - fy[n] = aj2 * p2y[n]; - fz[n] = aj2 * p2z[n]; - } - ptr += di; - } - } } - - for (j = 1; j <= lj; j++) { - for (l = 0; l <= ll; l++) { - for (k = 0; k <= lk; k++) { - ptr = dj * j + dl * l + dk * k; - for (i = 0; i <= li; i++) { - for (n = ptr; n < ptr+nroots; n++) { - fx[n] = j*p1x[n] + aj2*p2x[n]; - fy[n] = j*p1y[n] + aj2*p2y[n]; - fz[n] = j*p1z[n] + aj2*p2z[n]; - } - ptr += di; - } - } } - } -} - -void CINTnabla1k_2e(double *f, const double *g, - const FINT li, const FINT lj, const FINT lk, const FINT ll, - const CINTEnvVars *envs) -{ - FINT i, j, k, l, n, ptr; - const FINT di = envs->g_stride_i; - const FINT dk = envs->g_stride_k; - const FINT dl = envs->g_stride_l; - const FINT dj = envs->g_stride_j; - const FINT nroots = envs->nrys_roots; - const double ak2 = -2 * envs->ak[0]; - DEF_GXYZ(const double, g, gx, gy, gz); - DEF_GXYZ(double, f, fx, fy, fz); - - const double *p1x = gx - dk; - const double *p1y = gy - dk; - const double *p1z = gz - dk; - const double *p2x = gx + dk; - const double *p2y = gy + dk; - const double *p2z = gz + dk; - for (j = 0; j <= lj; j++) - for (l = 0; l <= ll; l++) { - ptr = dj * j + dl * l; - - for (i = 0; i <= li; i++) { - for (n = ptr; n < ptr+nroots; n++) { - fx[n] = ak2 * p2x[n]; - fy[n] = ak2 * p2y[n]; - fz[n] = ak2 * p2z[n]; - } - ptr += di; - } - - for (k = 1; k <= lk; k++) { - ptr = dj * j + dl * l + dk * k; - for (i = 0; i <= li; i++) { - for (n = ptr; n < ptr+nroots; n++) { - fx[n] = k*p1x[n] + ak2*p2x[n]; - fy[n] = k*p1y[n] + ak2*p2y[n]; - fz[n] = k*p1z[n] + ak2*p2z[n]; - } - ptr += di; - } - } - } -} - -void CINTnabla1l_2e(double *f, const double *g, - const FINT li, const FINT lj, const FINT lk, const FINT ll, - const CINTEnvVars *envs) -{ - FINT i, j, k, l, n, ptr; - const FINT di = envs->g_stride_i; - const FINT dk = envs->g_stride_k; - const FINT dl = envs->g_stride_l; - const FINT dj = envs->g_stride_j; - const FINT nroots = envs->nrys_roots; - const double al2 = -2 * envs->al[0]; - DEF_GXYZ(const double, g, gx, gy, gz); - DEF_GXYZ(double, f, fx, fy, fz); - - const double *p1x = gx - dl; - const double *p1y = gy - dl; - const double *p1z = gz - dl; - const double *p2x = gx + dl; - const double *p2y = gy + dl; - const double *p2z = gz + dl; - for (j = 0; j <= lj; j++) { - - for (k = 0; k <= lk; k++) { - ptr = dj * j + dk * k; - for (i = 0; i <= li; i++) { - for (n = ptr; n < ptr+nroots; n++) { - fx[n] = al2 * p2x[n]; - fy[n] = al2 * p2y[n]; - fz[n] = al2 * p2z[n]; - } - ptr += di; - } - } - - for (l = 1; l <= ll; l++) { - for (k = 0; k <= lk; k++) { - ptr = dj * j + dl * l + dk * k; - for (i = 0; i <= li; i++, ptr += di) { - for (n = ptr; n < ptr+nroots; n++) { - fx[n] = l*p1x[n] + al2*p2x[n]; - fy[n] = l*p1y[n] + al2*p2y[n]; - fz[n] = l*p1z[n] + al2*p2z[n]; - } } - } - } - } -} - -void CINTx1i_2e(double *f, const double *g, const double *ri, - const FINT li, const FINT lj, const FINT lk, const FINT ll, - const CINTEnvVars *envs) -{ - FINT i, j, k, l, n, ptr; - const FINT di = envs->g_stride_i; - const FINT dk = envs->g_stride_k; - const FINT dl = envs->g_stride_l; - const FINT dj = envs->g_stride_j; - const FINT nroots = envs->nrys_roots; - DEF_GXYZ(const double, g, gx, gy, gz); - DEF_GXYZ(double, f, fx, fy, fz); - - const double *p1x = gx + di; - const double *p1y = gy + di; - const double *p1z = gz + di; - for (j = 0; j <= lj; j++) - for (l = 0; l <= ll; l++) { - for (k = 0; k <= lk; k++) { - - ptr = dj * j + dl * l + dk * k; - for (i = 0; i <= li; i++) { - for (n = ptr; n < ptr+nroots; n++) { - fx[n] = p1x[n] + ri[0] * gx[n]; - fy[n] = p1y[n] + ri[1] * gy[n]; - fz[n] = p1z[n] + ri[2] * gz[n]; - } - ptr += di; - } - } } -} - -void CINTx1j_2e(double *f, const double *g, const double *rj, - const FINT li, const FINT lj, const FINT lk, const FINT ll, - const CINTEnvVars *envs) -{ - FINT i, j, k, l, n, ptr; - const FINT di = envs->g_stride_i; - const FINT dk = envs->g_stride_k; - const FINT dl = envs->g_stride_l; - const FINT dj = envs->g_stride_j; - const FINT nroots = envs->nrys_roots; - DEF_GXYZ(const double, g, gx, gy, gz); - DEF_GXYZ(double, f, fx, fy, fz); - - const double *p1x = gx + dj; - const double *p1y = gy + dj; - const double *p1z = gz + dj; - for (j = 0; j <= lj; j++) - for (l = 0; l <= ll; l++) { - for (k = 0; k <= lk; k++) { - - ptr = dj * j + dl * l + dk * k; - for (i = 0; i <= li; i++) { - for (n = ptr; n < ptr+nroots; n++) { - fx[n] = p1x[n] + rj[0] * gx[n]; - fy[n] = p1y[n] + rj[1] * gy[n]; - fz[n] = p1z[n] + rj[2] * gz[n]; - } - ptr += di; - } - } } -} - -void CINTx1k_2e(double *f, const double *g, const double *rk, - const FINT li, const FINT lj, const FINT lk, const FINT ll, - const CINTEnvVars *envs) -{ - FINT i, j, k, l, n, ptr; - const FINT di = envs->g_stride_i; - const FINT dk = envs->g_stride_k; - const FINT dl = envs->g_stride_l; - const FINT dj = envs->g_stride_j; - const FINT nroots = envs->nrys_roots; - DEF_GXYZ(const double, g, gx, gy, gz); - DEF_GXYZ(double, f, fx, fy, fz); - - const double *p1x = gx + dk; - const double *p1y = gy + dk; - const double *p1z = gz + dk; - for (j = 0; j <= lj; j++) - for (l = 0; l <= ll; l++) { - for (k = 0; k <= lk; k++) { - - ptr = dj * j + dl * l + dk * k; - for (i = 0; i <= li; i++) { - for (n = ptr; n < ptr+nroots; n++) { - fx[n] = p1x[n] + rk[0] * gx[n]; - fy[n] = p1y[n] + rk[1] * gy[n]; - fz[n] = p1z[n] + rk[2] * gz[n]; - } - ptr += di; - } - } } -} - -void CINTx1l_2e(double *f, const double *g, const double *rl, - const FINT li, const FINT lj, const FINT lk, const FINT ll, - const CINTEnvVars *envs) -{ - FINT i, j, k, l, n, ptr; - const FINT di = envs->g_stride_i; - const FINT dk = envs->g_stride_k; - const FINT dl = envs->g_stride_l; - const FINT dj = envs->g_stride_j; - const FINT nroots = envs->nrys_roots; - DEF_GXYZ(const double, g, gx, gy, gz); - DEF_GXYZ(double, f, fx, fy, fz); - - const double *p1x = gx + dl; - const double *p1y = gy + dl; - const double *p1z = gz + dl; - for (j = 0; j <= lj; j++) - for (l = 0; l <= ll; l++) { - for (k = 0; k <= lk; k++) { - - ptr = dj * j + dl * l + dk * k; - for (i = 0; i <= li; i++) { - for (n = ptr; n < ptr+nroots; n++) { - fx[n] = p1x[n] + rl[0] * gx[n]; - fy[n] = p1y[n] + rl[1] * gy[n]; - fz[n] = p1z[n] + rl[2] * gz[n]; - } - ptr += di; - } - } } -} - - -#include -#include -#include -#include - -void CINTinit_int3c1e_EnvVars(CINTEnvVars *envs, FINT *ng, FINT *shls, - FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env); - -void CINTg3c1e_ovlp(double *g, double ai, double aj, double ak, - CINTEnvVars *envs); -void CINTg3c1e_nuc(double *g, double ai, double aj, double ak, double *rijk, - double *cr, double t2, CINTEnvVars *envs); - -void CINTnabla1i_3c1e(double *f, const double *g, - const FINT li, const FINT lj, const FINT lk, - const CINTEnvVars *envs); - -void CINTnabla1j_3c1e(double *f, const double *g, - const FINT li, const FINT lj, const FINT lk, - const CINTEnvVars *envs); - -void CINTnabla1k_3c1e(double *f, const double *g, - const FINT li, const FINT lj, const FINT lk, - const CINTEnvVars *envs); -void CINTx1i_3c1e(double *f, const double *g, const double *ri, - const FINT li, const FINT lj, const FINT lk, - const CINTEnvVars *envs); - -void CINTx1j_3c1e(double *f, const double *g, const double *rj, - const FINT li, const FINT lj, const FINT lk, - const CINTEnvVars *envs); - -void CINTx1k_3c1e(double *f, const double *g, const double *rk, - const FINT li, const FINT lj, const FINT lk, - const CINTEnvVars *envs); - -#define G3C1E_D_I(f, g, li, lj, lk) CINTnabla1i_3c1e(f, g, li, lj, lk, envs) -#define G3C1E_D_J(f, g, li, lj, lk) CINTnabla1j_3c1e(f, g, li, lj, lk, envs) -#define G3C1E_D_K(f, g, li, lj, lk) CINTnabla1k_3c1e(f, g, li, lj, lk, envs) - -#define G3C1E_R0I(f, g, li, lj, lk) CINTx1i_3c1e(f, g, ri, li, lj, lk, envs) -#define G3C1E_R0J(f, g, li, lj, lk) CINTx1j_3c1e(f, g, rj, li, lj, lk, envs) -#define G3C1E_R0K(f, g, li, lj, lk) CINTx1k_3c1e(f, g, rk, li, lj, lk, envs) - -#define G3C1E_RCI(f, g, li, lj, lk) CINTx1i_3c1e(f, g, dri, li, lj, lk, envs) -#define G3C1E_RCJ(f, g, li, lj, lk) CINTx1j_3c1e(f, g, drj, li, lj, lk, envs) -#define G3C1E_RCK(f, g, li, lj, lk) CINTx1k_3c1e(f, g, drk, li, lj, lk, envs) - -#define G3C1E_R_I(f, g, li, lj, lk) f = g + envs->g_stride_i -#define G3C1E_R_J(f, g, li, lj, lk) f = g + envs->g_stride_j -#define G3C1E_R_K(f, g, li, lj, lk) f = g + envs->g_stride_k - - -void CINTinit_2e_optimizer(CINTOpt **opt, FINT *atm, FINT natm, - FINT *bas, FINT nbas, double *env) -{ - CINTOpt *opt0 = (CINTOpt *)malloc(sizeof(CINTOpt)); - opt0->index_xyz_array = NULL; - opt0->non0ctr = NULL; - opt0->sortedidx = NULL; - opt0->nbas = nbas; - opt0->log_max_coeff = NULL; - opt0->pairdata = NULL; - *opt = opt0; -} -void CINTinit_optimizer(CINTOpt **opt, FINT *atm, FINT natm, - FINT *bas, FINT nbas, double *env) -{ - CINTinit_2e_optimizer(opt, atm, natm, bas, nbas, env); -} - -void CINTdel_2e_optimizer(CINTOpt **opt) -{ - CINTOpt *opt0 = *opt; - if (opt0 == NULL) { - return; - } - - if (opt0->index_xyz_array != NULL) { - free(opt0->index_xyz_array[0]); - free(opt0->index_xyz_array); - } - - if (opt0->non0ctr != NULL) { - free(opt0->sortedidx[0]); - free(opt0->sortedidx); - free(opt0->non0ctr[0]); - free(opt0->non0ctr); - } - - if (opt0->log_max_coeff != NULL) { - free(opt0->log_max_coeff[0]); - free(opt0->log_max_coeff); - } - - CINTdel_pairdata_optimizer(opt0); - - free(opt0); - *opt = NULL; -} -void CINTdel_optimizer(CINTOpt **opt) -{ - CINTdel_2e_optimizer(opt); -} - -void CINTno_optimizer(CINTOpt **opt, FINT *atm, FINT natm, - FINT *bas, FINT nbas, double *env) -{ - *opt = NULL; -} - -static FINT _make_fakebas(FINT *fakebas, FINT *bas, FINT nbas, double *env) -{ - FINT i; - FINT max_l = 0; - for (i = 0; i < nbas; i++) { - max_l = MAX(max_l, bas(ANG_OF,i)); - } - - FINT fakenbas = max_l + 1; - for (i = 0; i < BAS_SLOTS*fakenbas; i++) { - fakebas[i] = 0; - } - - - for (i = 0; i <= max_l; i++) { - fakebas[BAS_SLOTS*i+ANG_OF] = i; - } - return max_l; -} -static FINT *_allocate_index_xyz(CINTOpt *opt, FINT max_l, FINT l_allow, FINT order) -{ - FINT i; - FINT cumcart = (l_allow+1) * (l_allow+2) * (l_allow+3) / 6; - size_t ll = max_l + 1; - size_t cc = cumcart; - for (i = 1; i < order; i++) { - ll *= LMAX1; - cc *= cumcart; - } - FINT *buf = malloc(sizeof(FINT) * cc * 3); - FINT **ppbuf = malloc(sizeof(FINT*) * ll); - ppbuf[0] = buf; - for (i = 1; i < ll; i++) { - ppbuf[i] = NULL; - } - opt->index_xyz_array = ppbuf; - return buf; -} -static void gen_idx(CINTOpt *opt, void (*finit)(), void (*findex_xyz)(), - FINT order, FINT l_allow, FINT *ng, - FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) -{ - FINT i, j, k, l, ptr; - FINT fakebas[BAS_SLOTS*LMAX1]; - FINT max_l = _make_fakebas(fakebas, bas, nbas, env); - FINT fakenbas = max_l+1; - - l_allow = MIN(max_l, l_allow); - FINT *buf = _allocate_index_xyz(opt, max_l, l_allow, order); - - CINTEnvVars envs; - FINT shls[4] = {0,}; - if (order == 2) { - for (i = 0; i <= l_allow; i++) { - for (j = 0; j <= l_allow; j++) { - shls[0] = i; shls[1] = j; - (*finit)(&envs, ng, shls, atm, natm, fakebas, fakenbas, env); - ptr = i*LMAX1 + j; - opt->index_xyz_array[ptr] = buf; - (*findex_xyz)(buf, &envs); - buf += envs.nf * 3; - } } - - } else if (order == 3) { - for (i = 0; i <= l_allow; i++) { - for (j = 0; j <= l_allow; j++) { - for (k = 0; k <= l_allow; k++) { - shls[0] = i; shls[1] = j; shls[2] = k; - (*finit)(&envs, ng, shls, atm, natm, fakebas, fakenbas, env); - ptr = i*LMAX1*LMAX1 + j*LMAX1 + k; - opt->index_xyz_array[ptr] = buf; - (*findex_xyz)(buf, &envs); - buf += envs.nf * 3; - } } } - - } else { - for (i = 0; i <= l_allow; i++) { - for (j = 0; j <= l_allow; j++) { - for (k = 0; k <= l_allow; k++) { - for (l = 0; l <= l_allow; l++) { - shls[0] = i; shls[1] = j; shls[2] = k; shls[3] = l; - (*finit)(&envs, ng, shls, atm, natm, fakebas, fakenbas, env); - ptr = i*LMAX1*LMAX1*LMAX1 - + j*LMAX1*LMAX1 - + k*LMAX1 - + l; - opt->index_xyz_array[ptr] = buf; - (*findex_xyz)(buf, &envs); - buf += envs.nf * 3; - } } } } - } -} - -void CINTall_1e_optimizer(CINTOpt **opt, FINT *ng, - FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) -{ - CINTinit_2e_optimizer(opt, atm, natm, bas, nbas, env); - CINTOpt_set_log_maxc(*opt, atm, natm, bas, nbas, env); - CINTOpt_set_non0coeff(*opt, atm, natm, bas, nbas, env); - gen_idx(*opt, &CINTinit_int1e_EnvVars, &CINTg1e_index_xyz, - 2, ANG_MAX, ng, atm, natm, bas, nbas, env); -} - -void CINTall_2e_optimizer(CINTOpt **opt, FINT *ng, - FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) -{ - CINTinit_2e_optimizer(opt, atm, natm, bas, nbas, env); - CINTOpt_setij(*opt, ng, atm, natm, bas, nbas, env); - CINTOpt_set_non0coeff(*opt, atm, natm, bas, nbas, env); - gen_idx(*opt, &CINTinit_int2e_EnvVars, &CINTg2e_index_xyz, - 4, 6, ng, atm, natm, bas, nbas, env); -} - -void CINTall_3c2e_optimizer(CINTOpt **opt, FINT *ng, - FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) -{ - CINTinit_2e_optimizer(opt, atm, natm, bas, nbas, env); - CINTOpt_setij(*opt, ng, atm, natm, bas, nbas, env); - CINTOpt_set_non0coeff(*opt, atm, natm, bas, nbas, env); - gen_idx(*opt, &CINTinit_int3c2e_EnvVars, &CINTg2e_index_xyz, - 3, 12, ng, atm, natm, bas, nbas, env); -} - -void CINTall_2c2e_optimizer(CINTOpt **opt, FINT *ng, - FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) -{ - CINTinit_2e_optimizer(opt, atm, natm, bas, nbas, env); - CINTOpt_set_log_maxc(*opt, atm, natm, bas, nbas, env); - CINTOpt_set_non0coeff(*opt, atm, natm, bas, nbas, env); - gen_idx(*opt, &CINTinit_int2c2e_EnvVars, &CINTg1e_index_xyz, - 2, ANG_MAX, ng, atm, natm, bas, nbas, env); -} - -void CINTg3c1e_index_xyz(FINT *idx, const CINTEnvVars *envs); -void CINTall_3c1e_optimizer(CINTOpt **opt, FINT *ng, - FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) -{ - CINTinit_2e_optimizer(opt, atm, natm, bas, nbas, env); - CINTOpt_setij(*opt, ng, atm, natm, bas, nbas, env); - CINTOpt_set_non0coeff(*opt, atm, natm, bas, nbas, env); - gen_idx(*opt, &CINTinit_int3c1e_EnvVars, &CINTg3c1e_index_xyz, - 3, 12, ng, atm, natm, bas, nbas, env); -} - -void CINTall_1e_grids_optimizer(CINTOpt **opt, FINT *ng, - FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) -{ - CINTinit_2e_optimizer(opt, atm, natm, bas, nbas, env); - CINTOpt_set_log_maxc(*opt, atm, natm, bas, nbas, env); - CINTOpt_set_non0coeff(*opt, atm, natm, bas, nbas, env); - gen_idx(*opt, &CINTinit_int1e_grids_EnvVars, &CINTg1e_index_xyz, - 2, ANG_MAX, ng, atm, natm, bas, nbas, env); -} - -#ifdef WITH_F12 -void CINTinit_int2e_stg_EnvVars(CINTEnvVars *envs, FINT *ng, FINT *shls, - FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env); -void CINTall_2e_stg_optimizer(CINTOpt **opt, FINT *ng, - FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) -{ - CINTinit_2e_optimizer(opt, atm, natm, bas, nbas, env); - CINTOpt_setij(*opt, ng, atm, natm, bas, nbas, env); - CINTOpt_set_non0coeff(*opt, atm, natm, bas, nbas, env); - gen_idx(*opt, &CINTinit_int2e_stg_EnvVars, &CINTg2e_index_xyz, - 4, 6, ng, atm, natm, bas, nbas, env); -} -#endif - -void CINTOpt_log_max_pgto_coeff(double *log_maxc, double *coeff, FINT nprim, FINT nctr) -{ - FINT i, ip; - double maxc; - for (ip = 0; ip < nprim; ip++) { - maxc = 0; - for (i = 0; i < nctr; i++) { - maxc = MAX(maxc, fabs(coeff[i*nprim+ip])); - } - log_maxc[ip] = approx_log(maxc); - } -} - -void CINTOpt_set_log_maxc(CINTOpt *opt, FINT *atm, FINT natm, - FINT *bas, FINT nbas, double *env) -{ - FINT i, iprim, ictr; - double *ci; - size_t tot_prim = 0; - for (i = 0; i < nbas; i++) { - tot_prim += bas(NPRIM_OF, i); - } - if (tot_prim == 0) { - return; - } - - opt->log_max_coeff = malloc(sizeof(double *) * MAX(nbas, 1)); - double *plog_maxc = malloc(sizeof(double) * tot_prim); - opt->log_max_coeff[0] = plog_maxc; - for (i = 0; i < nbas; i++) { - iprim = bas(NPRIM_OF, i); - ictr = bas(NCTR_OF, i); - ci = env + bas(PTR_COEFF, i); - opt->log_max_coeff[i] = plog_maxc; - CINTOpt_log_max_pgto_coeff(plog_maxc, ci, iprim, ictr); - plog_maxc += iprim; - } -} - -FINT CINTset_pairdata(PairData *pairdata, double *ai, double *aj, double *ri, double *rj, - double *log_maxci, double *log_maxcj, - FINT li_ceil, FINT lj_ceil, FINT iprim, FINT jprim, - double rr_ij, double expcutoff, double *env) -{ - FINT ip, jp, n; - double aij, eij, cceij, wj; - - - - - - - aij = ai[iprim-1] + aj[jprim-1]; - double log_rr_ij = 1.7 - 1.5 * approx_log(aij); - int lij = li_ceil + lj_ceil; - if (lij > 0) { - double dist_ij = sqrt(rr_ij); - double omega = env[PTR_RANGE_OMEGA]; - if (omega < 0) { - double r_guess = 8.; - double omega2 = omega * omega; - double theta = omega2 / (omega2 + aij); - log_rr_ij += lij * approx_log(dist_ij + theta*r_guess + 1.); - } else { - log_rr_ij += lij * approx_log(dist_ij + 1.); - } - } - PairData *pdata; - - FINT empty = 1; - for (n = 0, jp = 0; jp < jprim; jp++) { - for (ip = 0; ip < iprim; ip++, n++) { - aij = 1/(ai[ip] + aj[jp]); - eij = rr_ij * ai[ip] * aj[jp] * aij; - cceij = eij - log_rr_ij - log_maxci[ip] - log_maxcj[jp]; - pdata = pairdata + n; - pdata->cceij = cceij; - if (cceij < expcutoff) { - empty = 0; - wj = aj[jp] * aij; - pdata->rij[0] = ri[0] + wj * (rj[0]-ri[0]); - pdata->rij[1] = ri[1] + wj * (rj[1]-ri[1]); - pdata->rij[2] = ri[2] + wj * (rj[2]-ri[2]); - pdata->eij = exp(-eij); - } else { - pdata->rij[0] = 1e18; - pdata->rij[1] = 1e18; - pdata->rij[2] = 1e18; - pdata->eij = 0; - } - } - } - return empty; -} - -void CINTOpt_setij(CINTOpt *opt, FINT *ng, - FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) -{ - FINT i, j, ip, jp; - FINT iprim, jprim, li, lj; - double *ai, *aj, *ri, *rj; - double expcutoff; - if (env[PTR_EXPCUTOFF] == 0) { - expcutoff = EXPCUTOFF; - } else { - expcutoff = MAX(MIN_EXPCUTOFF, env[PTR_EXPCUTOFF]); - } - - if (opt->log_max_coeff == NULL) { - CINTOpt_set_log_maxc(opt, atm, natm, bas, nbas, env); - } - double **log_max_coeff = opt->log_max_coeff; - double *log_maxci, *log_maxcj; - - size_t tot_prim = 0; - for (i = 0; i < nbas; i++) { - tot_prim += bas(NPRIM_OF, i); - } - if (tot_prim == 0 || tot_prim > MAX_PGTO_FOR_PAIRDATA) { - return; - } - opt->pairdata = malloc(sizeof(PairData *) * MAX(nbas * nbas, 1)); - PairData *pdata = malloc(sizeof(PairData) * tot_prim * tot_prim); - opt->pairdata[0] = pdata; - - FINT ijkl_inc; - if ((ng[IINC]+ng[JINC]) > (ng[KINC]+ng[LINC])) { - ijkl_inc = ng[IINC] + ng[JINC]; - } else { - ijkl_inc = ng[KINC] + ng[LINC]; - } - - FINT empty; - double rr; - PairData *pdata0; - for (i = 0; i < nbas; i++) { - ri = env + atm(PTR_COORD,bas(ATOM_OF,i)); - ai = env + bas(PTR_EXP,i); - iprim = bas(NPRIM_OF,i); - li = bas(ANG_OF,i); - log_maxci = log_max_coeff[i]; - - for (j = 0; j <= i; j++) { - rj = env + atm(PTR_COORD,bas(ATOM_OF,j)); - aj = env + bas(PTR_EXP,j); - jprim = bas(NPRIM_OF,j); - lj = bas(ANG_OF,j); - log_maxcj = log_max_coeff[j]; - rr = (ri[0]-rj[0])*(ri[0]-rj[0]) - + (ri[1]-rj[1])*(ri[1]-rj[1]) - + (ri[2]-rj[2])*(ri[2]-rj[2]); - - empty = CINTset_pairdata(pdata, ai, aj, ri, rj, log_maxci, log_maxcj, - li+ijkl_inc, lj, iprim, jprim, rr, expcutoff, env); - if (i == 0 && j == 0) { - opt->pairdata[0] = pdata; - pdata += iprim * jprim; - } else if (!empty) { - opt->pairdata[i*nbas+j] = pdata; - pdata += iprim * jprim; - if (i != j) { - opt->pairdata[j*nbas+i] = pdata; - pdata0 = opt->pairdata[i*nbas+j]; - - for (ip = 0; ip < iprim; ip++) { - for (jp = 0; jp < jprim; jp++, pdata++) { - memcpy(pdata, pdata0+jp*iprim+ip, - sizeof(PairData)); - } } - } - } else { - opt->pairdata[i*nbas+j] = NOVALUE; - opt->pairdata[j*nbas+i] = NOVALUE; - } - } - } -} - -void CINTdel_pairdata_optimizer(CINTOpt *cintopt) -{ - if (cintopt != NULL && cintopt->pairdata != NULL) { - free(cintopt->pairdata[0]); - free(cintopt->pairdata); - cintopt->pairdata = NULL; - } -} - -void CINTOpt_non0coeff_byshell(FINT *sortedidx, FINT *non0ctr, double *ci, - FINT iprim, FINT ictr) -{ - FINT ip, j, k, kp; - FINT zeroidx[ictr]; - for (ip = 0; ip < iprim; ip++) { - for (j = 0, k = 0, kp = 0; j < ictr; j++) { - if (ci[iprim*j+ip] != 0) { - sortedidx[k] = j; - k++; - } else { - zeroidx[kp] = j; - kp++; - } - } - - for (j = 0; j < kp; j++) { - sortedidx[k+j] = zeroidx[j]; - } - non0ctr[ip] = k; - sortedidx += ictr; - } -} - -void CINTOpt_set_non0coeff(CINTOpt *opt, FINT *atm, FINT natm, - FINT *bas, FINT nbas, double *env) -{ - FINT i, iprim, ictr; - double *ci; - size_t tot_prim = 0; - size_t tot_prim_ctr = 0; - for (i = 0; i < nbas; i++) { - tot_prim += bas(NPRIM_OF, i); - tot_prim_ctr += bas(NPRIM_OF, i) * bas(NCTR_OF,i); - } - if (tot_prim == 0) { - return; - } - - opt->non0ctr = malloc(sizeof(FINT *) * MAX(nbas, 1)); - opt->sortedidx = malloc(sizeof(FINT *) * MAX(nbas, 1)); - FINT *pnon0ctr = malloc(sizeof(FINT) * tot_prim); - FINT *psortedidx = malloc(sizeof(FINT) * tot_prim_ctr); - opt->non0ctr[0] = pnon0ctr; - opt->sortedidx[0] = psortedidx; - for (i = 0; i < nbas; i++) { - iprim = bas(NPRIM_OF, i); - ictr = bas(NCTR_OF, i); - ci = env + bas(PTR_COEFF, i); - opt->non0ctr[i] = pnon0ctr; - opt->sortedidx[i] = psortedidx; - CINTOpt_non0coeff_byshell(psortedidx, pnon0ctr, ci, iprim, ictr); - pnon0ctr += iprim; - psortedidx += iprim * ictr; - } -} - -#include -#include - -#define PRIM2CTR0(ctrsymb, gp, ngp) \ - if (ctrsymb##_ctr > 1) {\ - if (*ctrsymb##empty) { \ - CINTprim_to_ctr_0(gctr##ctrsymb, gp, c##ctrsymb+ctrsymb##p, \ - ngp, ctrsymb##_prim, ctrsymb##_ctr, \ - non0ctr##ctrsymb[ctrsymb##p], \ - non0idx##ctrsymb+ctrsymb##p*ctrsymb##_ctr); \ - } else { \ - CINTprim_to_ctr_1(gctr##ctrsymb, gp, c##ctrsymb+ctrsymb##p, \ - ngp, ctrsymb##_prim, ctrsymb##_ctr, \ - non0ctr##ctrsymb[ctrsymb##p], \ - non0idx##ctrsymb+ctrsymb##p*ctrsymb##_ctr); \ - } \ - } \ - *ctrsymb##empty = 0 - -static void make_g1e_gout(double *gout, double *g, FINT *idx, - CINTEnvVars *envs, FINT empty, FINT int1e_type); - -FINT CINT1e_loop(double *gctr, CINTEnvVars *envs, double *cache, FINT int1e_type) -{ - FINT *shls = envs->shls; - FINT *bas = envs->bas; - double *env = envs->env; - FINT i_sh = shls[0]; - FINT j_sh = shls[1]; - FINT i_ctr = envs->x_ctr[0]; - FINT j_ctr = envs->x_ctr[1]; - FINT i_prim = bas(NPRIM_OF, i_sh); - FINT j_prim = bas(NPRIM_OF, j_sh); - double *ai = env + bas(PTR_EXP, i_sh); - double *aj = env + bas(PTR_EXP, j_sh); - double *ci = env + bas(PTR_COEFF, i_sh); - double *cj = env + bas(PTR_COEFF, j_sh); - FINT n_comp = envs->ncomp_e1 * envs->ncomp_tensor; - - double expcutoff = envs->expcutoff; - double *log_maxci, *log_maxcj; - PairData *pdata_base, *pdata_ij; - MALLOC_INSTACK(log_maxci, i_prim+j_prim); - MALLOC_INSTACK(pdata_base, i_prim*j_prim); - log_maxcj = log_maxci + i_prim; - CINTOpt_log_max_pgto_coeff(log_maxci, ci, i_prim, i_ctr); - CINTOpt_log_max_pgto_coeff(log_maxcj, cj, j_prim, j_ctr); - if (CINTset_pairdata(pdata_base, ai, aj, envs->ri, envs->rj, - log_maxci, log_maxcj, envs->li_ceil, envs->lj_ceil, - i_prim, j_prim, SQUARE(envs->rirj), expcutoff, env)) { - return 0; - } - - double fac1i, fac1j, expij; - FINT ip, jp; - FINT empty[4] = {1, 1, 1, 1}; - FINT *gempty = empty + 0; - FINT *iempty = empty + 1; - FINT *jempty = empty + 2; - double *rij; - FINT *idx; - MALLOC_INSTACK(idx, envs->nf * 3); - CINTg1e_index_xyz(idx, envs); - - FINT *non0ctri, *non0ctrj; - FINT *non0idxi, *non0idxj; - MALLOC_INSTACK(non0ctri, i_prim+j_prim+i_prim*i_ctr+j_prim*j_ctr); - non0ctrj = non0ctri + i_prim; - non0idxi = non0ctrj + j_prim; - non0idxj = non0idxi + i_prim*i_ctr; - CINTOpt_non0coeff_byshell(non0idxi, non0ctri, ci, i_prim, i_ctr); - CINTOpt_non0coeff_byshell(non0idxj, non0ctrj, cj, j_prim, j_ctr); - - const FINT nc = i_ctr * j_ctr; - - const FINT leng = envs->g_size * 3 * ((1<gbits)+1); - const FINT lenj = envs->nf * nc * n_comp; - const FINT leni = envs->nf * i_ctr * n_comp; - const FINT len0 = envs->nf * n_comp; - const FINT len = leng + lenj + leni + len0; - double *g, *gout, *gctri, *gctrj; - MALLOC_INSTACK(g, len); - double *g1 = g + leng; - if (n_comp == 1) { - gctrj = gctr; - } else { - gctrj = g1; - g1 += lenj; - } - if (j_ctr == 1) { - gctri = gctrj; - iempty = jempty; - } else { - gctri = g1; - g1 += leni; - } - if (i_ctr == 1) { - gout = gctri; - gempty = iempty; - } else { - gout = g1; - } - - double common_factor = envs->common_factor - * CINTcommon_fac_sp(envs->i_l) * CINTcommon_fac_sp(envs->j_l); - - pdata_ij = pdata_base; - for (jp = 0; jp < j_prim; jp++) { - envs->aj[0] = aj[jp]; - if (j_ctr == 1) { - fac1j = common_factor * cj[jp]; - } else { - fac1j = common_factor; - *iempty = 1; - } - for (ip = 0; ip < i_prim; ip++, pdata_ij++) { - if (pdata_ij->cceij > expcutoff) { - continue; - } - envs->ai[0] = ai[ip]; - expij = pdata_ij->eij; - rij = pdata_ij->rij; - envs->rij[0] = rij[0]; - envs->rij[1] = rij[1]; - envs->rij[2] = rij[2]; - if (i_ctr == 1) { - fac1i = fac1j*ci[ip]*expij; - } else { - fac1i = fac1j*expij; - } - envs->fac[0] = fac1i; - make_g1e_gout(gout, g, idx, envs, *gempty, int1e_type); - PRIM2CTR0(i, gout, envs->nf*n_comp); - } - if (!*iempty) { - PRIM2CTR0(j, gctri, envs->nf*i_ctr*n_comp); - } - } - - if (n_comp > 1 && !*jempty) { - CINTdmat_transpose(gctr, gctrj, envs->nf*nc, n_comp); - } - return !*jempty; -} - -CACHE_SIZE_T int1e_cache_size(CINTEnvVars *envs) -{ - FINT *shls = envs->shls; - FINT *bas = envs->bas; - FINT i_prim = bas(NPRIM_OF, shls[0]); - FINT j_prim = bas(NPRIM_OF, shls[1]); - FINT *x_ctr = envs->x_ctr; - FINT nc = envs->nf * x_ctr[0] * x_ctr[1]; - FINT n_comp = envs->ncomp_e1 * envs->ncomp_tensor; - FINT leng = envs->g_size*3*((1<gbits)+1); - FINT lenj = envs->nf * nc * n_comp; - FINT leni = envs->nf * x_ctr[0] * n_comp; - FINT len0 = envs->nf*n_comp; - FINT pdata_size = (i_prim*j_prim * 5 - + i_prim * x_ctr[0] - + j_prim * x_ctr[1] - +(i_prim+j_prim)*2 + envs->nf*3); - FINT cache_size = MAX(nc*n_comp + leng+lenj+leni+len0 + pdata_size, - nc*n_comp + envs->nf*8*OF_CMPLX); - return cache_size; -} - -CACHE_SIZE_T CINT1e_drv(double *out, FINT *dims, CINTEnvVars *envs, - double *cache, void (*f_c2s)(), FINT int1e_type) -{ - if (out == NULL) { - return int1e_cache_size(envs); - } - FINT *x_ctr = envs->x_ctr; - FINT nc = envs->nf * x_ctr[0] * x_ctr[1]; - FINT n_comp = envs->ncomp_e1 * envs->ncomp_tensor; - double *stack = NULL; - if (cache == NULL) { - size_t cache_size = int1e_cache_size(envs); - stack = malloc(sizeof(double)*cache_size); - cache = stack; - } - double *gctr; - MALLOC_INSTACK(gctr, nc*n_comp); - - FINT has_value = CINT1e_loop(gctr, envs, cache, int1e_type); - - FINT counts[4]; - if (dims == NULL) { - dims = counts; - } - if (f_c2s == &c2s_sph_1e) { - counts[0] = (envs->i_l*2+1) * x_ctr[0]; - counts[1] = (envs->j_l*2+1) * x_ctr[1]; - } else if (f_c2s == &c2s_cart_1e) { - counts[0] = envs->nfi * x_ctr[0]; - counts[1] = envs->nfj * x_ctr[1]; - } - counts[2] = 1; - counts[3] = 1; - FINT nout = dims[0] * dims[1]; - FINT n; - if (has_value) { - for (n = 0; n < n_comp; n++) { - (*f_c2s)(out+nout*n, gctr+nc*n, dims, envs, cache); - } - } else { - for (n = 0; n < n_comp; n++) { - c2s_dset0(out+nout*n, dims, counts); - } - } - - if (stack != NULL) { - free(stack); - } - return has_value; -} - -CACHE_SIZE_T CINT1e_spinor_drv(double complex *out, FINT *dims, CINTEnvVars *envs, - double *cache, void (*f_c2s)(), FINT int1e_type) -{ - if (out == NULL) { - return int1e_cache_size(envs); - } - FINT *x_ctr = envs->x_ctr; - FINT nc = envs->nf * x_ctr[0] * x_ctr[1] * envs->ncomp_e1; - double *stack = NULL; - if (cache == NULL) { - size_t cache_size = int1e_cache_size(envs); - stack = malloc(sizeof(double)*cache_size); - cache = stack; - } - double *gctr; - MALLOC_INSTACK(gctr, nc*envs->ncomp_tensor); - - FINT has_value = CINT1e_loop(gctr, envs, cache, int1e_type); - - FINT counts[4]; - if (dims == NULL) { - dims = counts; - } - counts[0] = CINTcgto_spinor(envs->shls[0], envs->bas); - counts[1] = CINTcgto_spinor(envs->shls[1], envs->bas); - counts[2] = 1; - counts[3] = 1; - FINT nout = dims[0] * dims[1]; - FINT n; - if (has_value) { - for (n = 0; n < envs->ncomp_tensor; n++) { - (*f_c2s)(out+nout*n, gctr+nc*n, dims, envs, cache); - } - } else { - for (n = 0; n < envs->ncomp_tensor; n++) { - c2s_zset0(out+nout*n, dims, counts); - } - } - - if (stack != NULL) { - free(stack); - } - return has_value; -} - -static void make_g1e_gout(double *gout, double *g, FINT *idx, - CINTEnvVars *envs, FINT empty, FINT int1e_type) -{ - FINT ia; - switch (int1e_type) { - case 0: - CINTg1e_ovlp(g, envs); - (*envs->f_gout)(gout, g, idx, envs, empty); - break; - case 1: - CINTg1e_nuc(g, envs, -1); - (*envs->f_gout)(gout, g, idx, envs, empty); - break; - case 2: - for (ia = 0; ia < envs->natm; ia++) { - CINTg1e_nuc(g, envs, ia); - (*envs->f_gout)(gout, g, idx, envs, (empty && ia == 0)); - } - break; - } -} - -void CINTgout1e(double *gout, double *g, FINT *idx, CINTEnvVars *envs, FINT empty) -{ - FINT nf = envs->nf; - FINT n, ix, iy, iz; - if (empty) { - for (n = 0; n < nf; n++) { - ix = idx[n*3+0]; - iy = idx[n*3+1]; - iz = idx[n*3+2]; - gout[n] = g[ix] * g[iy] * g[iz]; - } - } else { - for (n = 0; n < nf; n++) { - ix = idx[n*3+0]; - iy = idx[n*3+1]; - iz = idx[n*3+2]; - gout[n] += g[ix] * g[iy] * g[iz]; - } - } -} - -void CINTgout1e_nuc(double *gout, double *g, FINT *idx, CINTEnvVars *envs, FINT empty) -{ - FINT nf = envs->nf; - FINT nrys_roots = envs->nrys_roots; - FINT n, i; - double *gx, *gy, *gz; - double s; - - if (empty) { - for (n = 0; n < nf; n++) { - gx = g + idx[n*3+0]; - gy = g + idx[n*3+1]; - gz = g + idx[n*3+2]; - s = 0; - for (i = 0; i < nrys_roots; i++) { - s += gx[i] * gy[i] * gz[i]; - } - gout[n] = s; - } - } else { - for (n = 0; n < nf; n++) { - gx = g + idx[n*3+0]; - gy = g + idx[n*3+1]; - gz = g + idx[n*3+2]; - s = 0; - for (i = 0; i < nrys_roots; i++) { - s += gx[i] * gy[i] * gz[i]; - } - gout[n] += s; - } - } -} - -CACHE_SIZE_T int1e_ovlp_sph(double *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, - FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) -{ - FINT ng[] = {0, 0, 0, 0, 0, 1, 1, 1}; - CINTEnvVars envs; - CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); - envs.f_gout = &CINTgout1e; - return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 0); -} - -CACHE_SIZE_T int1e_ovlp_cart(double *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, - FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) -{ - FINT ng[] = {0, 0, 0, 0, 0, 1, 1, 1}; - CINTEnvVars envs; - CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); - envs.f_gout = &CINTgout1e; - return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 0); -} - -CACHE_SIZE_T int1e_ovlp_spinor(double complex *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, - FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) -{ - FINT ng[] = {0, 0, 0, 0, 0, 1, 1, 1}; - CINTEnvVars envs; - CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); - envs.f_gout = &CINTgout1e; - return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 0); -} - -void int1e_ovlp_optimizer(CINTOpt **opt, FINT *atm, FINT natm, - FINT *bas, FINT nbas, double *env) -{ - *opt = NULL; -} - -CACHE_SIZE_T int1e_nuc_sph(double *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, - FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) -{ - FINT ng[] = {0, 0, 0, 0, 0, 1, 0, 1}; - CINTEnvVars envs; - CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); - envs.f_gout = &CINTgout1e_nuc; - return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 2); -} - -CACHE_SIZE_T int1e_nuc_cart(double *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, - FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) -{ - FINT ng[] = {0, 0, 0, 0, 0, 1, 0, 1}; - CINTEnvVars envs; - CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); - envs.f_gout = &CINTgout1e_nuc; - return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 2); -} - -CACHE_SIZE_T int1e_nuc_spinor(double complex *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, - FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) -{ - FINT ng[] = {0, 0, 0, 0, 0, 1, 0, 1}; - CINTEnvVars envs; - CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); - envs.f_gout = &CINTgout1e_nuc; - return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 2); -} - -void int1e_nuc_optimizer(CINTOpt **opt, FINT *atm, FINT natm, - FINT *bas, FINT nbas, double *env) -{ - *opt = NULL; -} - -ALL_CINT(int1e_ovlp); -ALL_CINT(int1e_nuc); -ALL_CINT_FORTRAN_(int1e_ovlp); -ALL_CINT_FORTRAN_(int1e_nuc); - -#include -#include -#include -#include - -#define gctrg gout -#define gctrm gctr -#define mempty empty -#define m_ctr n_comp -#define ALIAS_ADDR_IF_EQUAL(x, y) \ - if (y##_ctr == 1) { \ - gctr##x = gctr##y; \ - x##empty = y##empty; \ - } else { \ - gctr##x = g1; \ - g1 += len##x; \ - } - -#define PRIM2CTR(ctrsymb, gp, ngp) \ - if (ctrsymb##_ctr > 1) {\ - if (*ctrsymb##empty) { \ - CINTprim_to_ctr_0(gctr##ctrsymb, gp, c##ctrsymb+ctrsymb##p, \ - ngp, ctrsymb##_prim, ctrsymb##_ctr, \ - non0ctr##ctrsymb[ctrsymb##p], \ - non0idx##ctrsymb+ctrsymb##p*ctrsymb##_ctr); \ - } else { \ - CINTprim_to_ctr_1(gctr##ctrsymb, gp, c##ctrsymb+ctrsymb##p, \ - ngp, ctrsymb##_prim, ctrsymb##_ctr, \ - non0ctr##ctrsymb[ctrsymb##p], \ - non0idx##ctrsymb+ctrsymb##p*ctrsymb##_ctr); \ - } \ - } \ - *ctrsymb##empty = 0 - -#define TRANSPOSE(a) \ - if (*empty) { \ - CINTdmat_transpose(gctr, a, nf*nc, n_comp); \ - *empty = 0; \ - } else { \ - CINTdplus_transpose(gctr, a, nf*nc, n_comp); \ - } \ - -FINT CINT2e_loop_nopt(double *gctr, CINTEnvVars *envs, double *cache, FINT *empty) -{ - - FINT *shls = envs->shls; - FINT *bas = envs->bas; - double *env = envs->env; - FINT i_sh = shls[0]; - FINT j_sh = shls[1]; - FINT k_sh = shls[2]; - FINT l_sh = shls[3]; - FINT i_ctr = envs->x_ctr[0]; - FINT j_ctr = envs->x_ctr[1]; - FINT k_ctr = envs->x_ctr[2]; - FINT l_ctr = envs->x_ctr[3]; - FINT i_prim = bas(NPRIM_OF, i_sh); - FINT j_prim = bas(NPRIM_OF, j_sh); - FINT k_prim = bas(NPRIM_OF, k_sh); - FINT l_prim = bas(NPRIM_OF, l_sh); - - - double *rk = envs->rk; - double *rl = envs->rl; - double *ai = env + bas(PTR_EXP, i_sh); - double *aj = env + bas(PTR_EXP, j_sh); - double *ak = env + bas(PTR_EXP, k_sh); - double *al = env + bas(PTR_EXP, l_sh); - double *ci = env + bas(PTR_COEFF, i_sh); - double *cj = env + bas(PTR_COEFF, j_sh); - double *ck = env + bas(PTR_COEFF, k_sh); - double *cl = env + bas(PTR_COEFF, l_sh); - double expcutoff = envs->expcutoff; - double rr_ij = SQUARE(envs->rirj); - double rr_kl = SQUARE(envs->rkrl); - double *log_maxci, *log_maxcj, *log_maxck, *log_maxcl; - PairData *pdata_base, *pdata_ij; - MALLOC_INSTACK(log_maxci, i_prim+j_prim+k_prim+l_prim); - MALLOC_INSTACK(pdata_base, i_prim*j_prim); - log_maxcj = log_maxci + i_prim; - log_maxck = log_maxcj + j_prim; - log_maxcl = log_maxck + k_prim; - CINTOpt_log_max_pgto_coeff(log_maxci, ci, i_prim, i_ctr); - CINTOpt_log_max_pgto_coeff(log_maxcj, cj, j_prim, j_ctr); - if (CINTset_pairdata(pdata_base, ai, aj, envs->ri, envs->rj, - log_maxci, log_maxcj, envs->li_ceil, envs->lj_ceil, - i_prim, j_prim, rr_ij, expcutoff, env)) { - return 0; - } - CINTOpt_log_max_pgto_coeff(log_maxck, ck, k_prim, k_ctr); - CINTOpt_log_max_pgto_coeff(log_maxcl, cl, l_prim, l_ctr); - - FINT n_comp = envs->ncomp_e1 * envs->ncomp_e2 * envs->ncomp_tensor; - size_t nf = envs->nf; - double fac1i, fac1j, fac1k, fac1l; - FINT ip, jp, kp, lp; - FINT _empty[5] = {1, 1, 1, 1, 1}; - FINT *iempty = _empty + 0; - FINT *jempty = _empty + 1; - FINT *kempty = _empty + 2; - FINT *lempty = _empty + 3; - FINT *gempty = _empty + 4; - - - int lkl = envs->lk_ceil + envs->ll_ceil; - double akl, ekl, expijkl, ccekl, log_rr_kl, eijcutoff, cutoff; - double rkl[3]; - double *rij; - akl = ak[k_prim-1] + al[l_prim-1]; - log_rr_kl = 1.7 - 1.5 * approx_log(akl); - double omega = env[PTR_RANGE_OMEGA]; - if (omega < 0) { - - - - - - if (envs->rys_order > 1) { - double r_guess = 8.; - double omega2 = omega * omega; - int lij = envs->li_ceil + envs->lj_ceil; - if (lij > 0) { - double aij = ai[i_prim-1] + aj[j_prim-1]; - double dist_ij = sqrt(rr_ij); - double theta = omega2 / (omega2 + aij); - expcutoff += lij * approx_log( - (dist_ij+theta*r_guess+1.)/(dist_ij+1.)); - } - if (lkl > 0) { - double theta = omega2 / (omega2 + akl); - log_rr_kl += lkl * approx_log( - sqrt(rr_kl) + theta*r_guess + 1.); - } - } - } else { - if (lkl > 0) { - log_rr_kl += lkl * approx_log(sqrt(rr_kl) + 1.); - } - } - - FINT *idx; - MALLOC_INSTACK(idx, nf * 3); - CINTg2e_index_xyz(idx, envs); - - FINT *non0ctri, *non0ctrj, *non0ctrk, *non0ctrl; - FINT *non0idxi, *non0idxj, *non0idxk, *non0idxl; - MALLOC_INSTACK(non0ctri, i_prim+j_prim+k_prim+l_prim+i_prim*i_ctr+j_prim*j_ctr+k_prim*k_ctr+l_prim*l_ctr); - non0ctrj = non0ctri + i_prim; - non0ctrk = non0ctrj + j_prim; - non0ctrl = non0ctrk + k_prim; - non0idxi = non0ctrl + l_prim; - non0idxj = non0idxi + i_prim*i_ctr; - non0idxk = non0idxj + j_prim*j_ctr; - non0idxl = non0idxk + k_prim*k_ctr; - CINTOpt_non0coeff_byshell(non0idxi, non0ctri, ci, i_prim, i_ctr); - CINTOpt_non0coeff_byshell(non0idxj, non0ctrj, cj, j_prim, j_ctr); - CINTOpt_non0coeff_byshell(non0idxk, non0ctrk, ck, k_prim, k_ctr); - CINTOpt_non0coeff_byshell(non0idxl, non0ctrl, cl, l_prim, l_ctr); - - FINT nc = i_ctr * j_ctr * k_ctr * l_ctr; - - size_t leng = envs->g_size * 3 * ((1<gbits)+1); - size_t lenl = nf * nc * n_comp; - size_t lenk = nf * i_ctr * j_ctr * k_ctr * n_comp; - size_t lenj = nf * i_ctr * j_ctr * n_comp; - size_t leni = nf * i_ctr * n_comp; - size_t len0 = nf * n_comp; - size_t len = leng + lenl + lenk + lenj + leni + len0; - double *g; - MALLOC_INSTACK(g, len); - double *g1 = g + leng; - double *gout, *gctri, *gctrj, *gctrk, *gctrl; - ALIAS_ADDR_IF_EQUAL(l, m); - ALIAS_ADDR_IF_EQUAL(k, l); - ALIAS_ADDR_IF_EQUAL(j, k); - ALIAS_ADDR_IF_EQUAL(i, j); - ALIAS_ADDR_IF_EQUAL(g, i); - - for (lp = 0; lp < l_prim; lp++) { - envs->al[0] = al[lp]; - if (l_ctr == 1) { - fac1l = envs->common_factor * cl[lp]; - } else { - fac1l = envs->common_factor; - *kempty = 1; - } - for (kp = 0; kp < k_prim; kp++) { - akl = ak[kp] + al[lp]; - ekl = rr_kl * ak[kp] * al[lp] / akl; - ccekl = ekl - log_rr_kl - log_maxck[kp] - log_maxcl[lp]; - if (ccekl > expcutoff) { - goto k_contracted; - } - envs->ak[0] = ak[kp]; - rkl[0] = (ak[kp]*rk[0] + al[lp]*rl[0]) / akl; - rkl[1] = (ak[kp]*rk[1] + al[lp]*rl[1]) / akl; - rkl[2] = (ak[kp]*rk[2] + al[lp]*rl[2]) / akl; - eijcutoff = expcutoff - ccekl; - ekl = exp(-ekl); - - if (k_ctr == 1) { - fac1k = fac1l * ck[kp]; - } else { - fac1k = fac1l; - *jempty = 1; - } - - pdata_ij = pdata_base; - for (jp = 0; jp < j_prim; jp++) { - envs->aj[0] = aj[jp]; - if (j_ctr == 1) { - fac1j = fac1k * cj[jp]; - } else { - fac1j = fac1k; - *iempty = 1; - } - for (ip = 0; ip < i_prim; ip++, pdata_ij++) { - if (pdata_ij->cceij > eijcutoff) { - goto i_contracted; - } - envs->ai[0] = ai[ip]; - rij = pdata_ij->rij; - cutoff = eijcutoff - pdata_ij->cceij; - expijkl = pdata_ij->eij * ekl; - if (i_ctr == 1) { - fac1i = fac1j*ci[ip]*expijkl; - } else { - fac1i = fac1j*expijkl; - } - envs->fac[0] = fac1i; - if ((*envs->f_g0_2e)(g, rij, rkl, cutoff, envs)) { - (*envs->f_gout)(gout, g, idx, envs, *gempty); - PRIM2CTR(i, gout, len0); - } -i_contracted: ; - } - if (!*iempty) { - PRIM2CTR(j, gctri, leni); - } - } - if (!*jempty) { - PRIM2CTR(k, gctrj, lenj); - } -k_contracted: ; - } - if (!*kempty) { - PRIM2CTR(l, gctrk, lenk); - } - } - - if (n_comp > 1 && !*lempty) { - TRANSPOSE(gctrl); - } - return !*empty; -} - -#define COMMON_ENVS_AND_DECLARE \ - FINT *shls = envs->shls; \ - FINT *bas = envs->bas; \ - double *env = envs->env; \ - FINT i_sh = shls[0]; \ - FINT j_sh = shls[1]; \ - FINT k_sh = shls[2]; \ - FINT l_sh = shls[3]; \ - CINTOpt *opt = envs->opt; \ - if (opt->pairdata != NULL && \ - ((opt->pairdata[i_sh*opt->nbas+j_sh] == NOVALUE) || \ - (opt->pairdata[k_sh*opt->nbas+l_sh] == NOVALUE))) { \ - return 0; \ - } \ - FINT i_ctr = envs->x_ctr[0]; \ - FINT j_ctr = envs->x_ctr[1]; \ - FINT k_ctr = envs->x_ctr[2]; \ - FINT l_ctr = envs->x_ctr[3]; \ - FINT i_prim = bas(NPRIM_OF, i_sh); \ - FINT j_prim = bas(NPRIM_OF, j_sh); \ - FINT k_prim = bas(NPRIM_OF, k_sh); \ - FINT l_prim = bas(NPRIM_OF, l_sh); \ - double *ai = env + bas(PTR_EXP, i_sh); \ - double *aj = env + bas(PTR_EXP, j_sh); \ - double *ak = env + bas(PTR_EXP, k_sh); \ - double *al = env + bas(PTR_EXP, l_sh); \ - double *ci = env + bas(PTR_COEFF, i_sh); \ - double *cj = env + bas(PTR_COEFF, j_sh); \ - double *ck = env + bas(PTR_COEFF, k_sh); \ - double *cl = env + bas(PTR_COEFF, l_sh); \ - double expcutoff = envs->expcutoff; \ - double rr_ij = SQUARE(envs->rirj); \ - double rr_kl = SQUARE(envs->rkrl); \ - PairData *_pdata_ij, *_pdata_kl, *pdata_ij, *pdata_kl; \ - if (opt->pairdata != NULL) { \ - _pdata_ij = opt->pairdata[i_sh*opt->nbas+j_sh]; \ - _pdata_kl = opt->pairdata[k_sh*opt->nbas+l_sh]; \ - } else { \ - double *log_maxci = opt->log_max_coeff[i_sh]; \ - double *log_maxcj = opt->log_max_coeff[j_sh]; \ - MALLOC_INSTACK(_pdata_ij, i_prim*j_prim + k_prim*l_prim); \ - if (CINTset_pairdata(_pdata_ij, ai, aj, envs->ri, envs->rj, \ - log_maxci, log_maxcj, envs->li_ceil, envs->lj_ceil, \ - i_prim, j_prim, rr_ij, expcutoff, env)) { \ - return 0; \ - } \ - double *log_maxck = opt->log_max_coeff[k_sh]; \ - double *log_maxcl = opt->log_max_coeff[l_sh]; \ - _pdata_kl = _pdata_ij + i_prim*j_prim; \ - if (CINTset_pairdata(_pdata_kl, ak, al, envs->rk, envs->rl, \ - log_maxck, log_maxcl, envs->lk_ceil, envs->ll_ceil, \ - k_prim, l_prim, rr_kl, expcutoff, env)) { \ - return 0; \ - } \ - } \ - FINT n_comp = envs->ncomp_e1 * envs->ncomp_e2 * envs->ncomp_tensor; \ - size_t nf = envs->nf; \ - double fac1i, fac1j, fac1k, fac1l; \ - FINT ip, jp, kp, lp; \ - FINT _empty[5] = {1, 1, 1, 1, 1}; \ - FINT *iempty = _empty + 0; \ - FINT *jempty = _empty + 1; \ - FINT *kempty = _empty + 2; \ - FINT *lempty = _empty + 3; \ - FINT *gempty = _empty + 4; \ - FINT *non0ctri = opt->non0ctr[i_sh]; \ - FINT *non0ctrj = opt->non0ctr[j_sh]; \ - FINT *non0ctrk = opt->non0ctr[k_sh]; \ - FINT *non0ctrl = opt->non0ctr[l_sh]; \ - FINT *non0idxi = opt->sortedidx[i_sh]; \ - FINT *non0idxj = opt->sortedidx[j_sh]; \ - FINT *non0idxk = opt->sortedidx[k_sh]; \ - FINT *non0idxl = opt->sortedidx[l_sh]; \ - double expij, expkl, eijcutoff, eklcutoff, cutoff; \ - eklcutoff = expcutoff; \ - double *rij, *rkl; \ - FINT *idx = opt->index_xyz_array[envs->i_l*LMAX1*LMAX1*LMAX1 \ - +envs->j_l*LMAX1*LMAX1 \ - +envs->k_l*LMAX1 \ - +envs->l_l]; \ - if (idx == NULL) { \ - MALLOC_INSTACK(idx, nf * 3); \ - CINTg2e_index_xyz(idx, envs); \ - } - -#define ADJUST_CUTOFF \ - double omega = env[PTR_RANGE_OMEGA]; \ - if (omega < 0 && envs->rys_order > 1) { \ - double r_guess = 8.; \ - double omega2 = omega * omega; \ - int lij = envs->li_ceil + envs->lj_ceil; \ - int lkl = envs->lk_ceil + envs->ll_ceil; \ - if (lij > 0) { \ - double dist_ij = sqrt(rr_ij); \ - double aij = ai[i_prim-1] + aj[j_prim-1]; \ - double theta = omega2 / (omega2 + aij); \ - expcutoff += lij * approx_log( \ - (dist_ij+theta*r_guess+1.)/(dist_ij+1.)); \ - } \ - if (lkl > 0) { \ - double dist_kl = sqrt(rr_kl); \ - double akl = ak[k_prim-1] + al[l_prim-1]; \ - double theta = omega2 / (omega2 + akl); \ - expcutoff += lkl * approx_log( \ - (dist_kl+theta*r_guess+1.)/(dist_kl+1.)); \ - } \ - } - -#define SET_RIJ(I,J) \ - if (pdata_##I##J->cceij > e##I##J##cutoff) { \ - goto I##_contracted; } \ - envs->a##I[0] = a##I[I##p]; \ - exp##I##J = pdata_##I##J->eij; \ - r##I##J = pdata_##I##J->rij; - - -FINT CINT2e_1111_loop(double *gctr, CINTEnvVars *envs, double *cache, FINT *empty) -{ - COMMON_ENVS_AND_DECLARE; - ADJUST_CUTOFF; - FINT nc = 1; - size_t leng = envs->g_size * 3 * ((1<gbits)+1); - size_t len0 = nf * n_comp; - size_t len = leng + len0; - double *gout; - double *g; - MALLOC_INSTACK(g, len); - if (n_comp == 1) { - gout = gctr; - gempty = empty; - } else { - gout = g + leng; - } - - pdata_kl = _pdata_kl; - for (lp = 0; lp < l_prim; lp++) { - envs->al[0] = al[lp]; - fac1l = envs->common_factor * cl[lp]; - for (kp = 0; kp < k_prim; kp++, pdata_kl++) { - SET_RIJ(k, l); - fac1k = fac1l * ck[kp]; - eijcutoff = eklcutoff - pdata_kl->cceij; - pdata_ij = _pdata_ij; - for (jp = 0; jp < j_prim; jp++) { - envs->aj[0] = aj[jp]; - fac1j = fac1k * cj[jp]; - for (ip = 0; ip < i_prim; ip++, pdata_ij++) { - SET_RIJ(i, j); - fac1i = fac1j*ci[ip]*expij*expkl; - envs->fac[0] = fac1i; - cutoff = eijcutoff - pdata_ij->cceij; - if ((*envs->f_g0_2e)(g, rij, rkl, cutoff, envs)) { - (*envs->f_gout)(gout, g, idx, envs, *gempty); - *gempty = 0; - } -i_contracted: ; - } - } -k_contracted: ; - } - } - - if (n_comp > 1 && !*gempty) { - TRANSPOSE(gout); - } - return !*empty; -} - - -FINT CINT2e_n111_loop(double *gctr, CINTEnvVars *envs, double *cache, FINT *empty) -{ - COMMON_ENVS_AND_DECLARE; - ADJUST_CUTOFF; - FINT nc = i_ctr; - size_t leng = envs->g_size * 3 * ((1<gbits)+1); - size_t leni = nf * i_ctr * n_comp; - size_t len0 = nf * n_comp; - size_t len = leng + leni + len0; - double *g; - MALLOC_INSTACK(g, len); - double *g1 = g + leng; - double *gout, *gctri; - ALIAS_ADDR_IF_EQUAL(i, m); - gout = g1; - - pdata_kl = _pdata_kl; - for (lp = 0; lp < l_prim; lp++) { - envs->al[0] = al[lp]; - fac1l = envs->common_factor * cl[lp]; - for (kp = 0; kp < k_prim; kp++, pdata_kl++) { - SET_RIJ(k, l); - fac1k = fac1l * ck[kp]; - eijcutoff = eklcutoff - pdata_kl->cceij; - pdata_ij = _pdata_ij; - for (jp = 0; jp < j_prim; jp++) { - envs->aj[0] = aj[jp]; - fac1j = fac1k * cj[jp]; - for (ip = 0; ip < i_prim; ip++, pdata_ij++) { - if (pdata_ij->cceij > eijcutoff) { - goto i_contracted; - } - SET_RIJ(i, j); - cutoff = eijcutoff - pdata_ij->cceij; - fac1i = fac1j*expij*expkl; - envs->fac[0] = fac1i; - if ((*envs->f_g0_2e)(g, rij, rkl, cutoff, envs)) { - (*envs->f_gout)(gout, g, idx, envs, 1); - PRIM2CTR(i, gout, len0); - } -i_contracted: ; - } - } -k_contracted: ; - } - } - - if (n_comp > 1 && !*iempty) { - TRANSPOSE(gctri); - } - return !*empty; -} - - -FINT CINT2e_1n11_loop(double *gctr, CINTEnvVars *envs, double *cache, FINT *empty) -{ - COMMON_ENVS_AND_DECLARE; - ADJUST_CUTOFF; - FINT nc = j_ctr; - size_t leng = envs->g_size * 3 * ((1<gbits)+1); - size_t lenj = nf * j_ctr * n_comp; - size_t len0 = nf * n_comp; - size_t len = leng + lenj + len0; - double *g; - MALLOC_INSTACK(g, len); - double *g1 = g + leng; - double *gout, *gctrj; - ALIAS_ADDR_IF_EQUAL(j, m); - gout = g1; - - pdata_kl = _pdata_kl; - for (lp = 0; lp < l_prim; lp++) { - envs->al[0] = al[lp]; - fac1l = envs->common_factor * cl[lp]; - for (kp = 0; kp < k_prim; kp++, pdata_kl++) { - SET_RIJ(k, l); - fac1k = fac1l * ck[kp]; - eijcutoff = eklcutoff - pdata_kl->cceij; - pdata_ij = _pdata_ij; - for (jp = 0; jp < j_prim; jp++) { - envs->aj[0] = aj[jp]; - fac1j = fac1k; - *iempty = 1; - for (ip = 0; ip < i_prim; ip++, pdata_ij++) { - SET_RIJ(i, j); - cutoff = eijcutoff - pdata_ij->cceij; - fac1i = fac1j*ci[ip]*expij*expkl; - envs->fac[0] = fac1i; - if ((*envs->f_g0_2e)(g, rij, rkl, cutoff, envs)) { - (*envs->f_gout)(gout, g, idx, envs, *iempty); - *iempty = 0; - } -i_contracted: ; - } - if (!*iempty) { - PRIM2CTR(j, gout, len0); - } - } -k_contracted: ; - } - } - - if (n_comp > 1 && !*jempty) { - TRANSPOSE(gctrj); - } - return !*empty; -} - - -FINT CINT2e_11n1_loop(double *gctr, CINTEnvVars *envs, double *cache, FINT *empty) -{ - COMMON_ENVS_AND_DECLARE; - ADJUST_CUTOFF; - FINT nc = k_ctr; - size_t leng = envs->g_size * 3 * ((1<gbits)+1); - size_t lenk = nf * k_ctr * n_comp; - size_t len0 = nf * n_comp; - size_t len = leng + lenk + len0; - double *g; - MALLOC_INSTACK(g, len); - double *g1 = g + leng; - double *gout, *gctrk; - ALIAS_ADDR_IF_EQUAL(k, m); - gout = g1; - - pdata_kl = _pdata_kl; - for (lp = 0; lp < l_prim; lp++) { - envs->al[0] = al[lp]; - fac1l = envs->common_factor * cl[lp]; - for (kp = 0; kp < k_prim; kp++, pdata_kl++) { - SET_RIJ(k, l); - fac1k = fac1l; - eijcutoff = eklcutoff - pdata_kl->cceij; - pdata_ij = _pdata_ij; - *jempty = 1; - for (jp = 0; jp < j_prim; jp++) { - envs->aj[0] = aj[jp]; - fac1j = fac1k * cj[jp]; - for (ip = 0; ip < i_prim; ip++, pdata_ij++) { - SET_RIJ(i, j); - cutoff = eijcutoff - pdata_ij->cceij; - fac1i = fac1j*ci[ip]*expij*expkl; - envs->fac[0] = fac1i; - if ((*envs->f_g0_2e)(g, rij, rkl, cutoff, envs)) { - (*envs->f_gout)(gout, g, idx, envs, *jempty); - *jempty = 0; - } -i_contracted: ; - } - } - if (!*jempty) { - PRIM2CTR(k, gout, len0); - } -k_contracted: ; - } - } - - if (n_comp > 1 && !*kempty) { - TRANSPOSE(gctrk); - } - return !*empty; -} - - -FINT CINT2e_111n_loop(double *gctr, CINTEnvVars *envs, double *cache, FINT *empty) -{ - COMMON_ENVS_AND_DECLARE; - ADJUST_CUTOFF; - FINT nc = l_ctr; - size_t leng = envs->g_size * 3 * ((1<gbits)+1); - size_t lenl = nf * l_ctr * n_comp; - size_t len0 = nf * n_comp; - size_t len = leng + lenl + len0; - double *g; - MALLOC_INSTACK(g, len); - double *g1 = g + leng; - double *gout, *gctrl; - ALIAS_ADDR_IF_EQUAL(l, m); - gout = g1; - - pdata_kl = _pdata_kl; - for (lp = 0; lp < l_prim; lp++) { - envs->al[0] = al[lp]; - fac1l = envs->common_factor; - *kempty = 1; - for (kp = 0; kp < k_prim; kp++, pdata_kl++) { - SET_RIJ(k, l); - fac1k = fac1l * ck[kp]; - eijcutoff = eklcutoff - pdata_kl->cceij; - pdata_ij = _pdata_ij; - for (jp = 0; jp < j_prim; jp++) { - envs->aj[0] = aj[jp]; - fac1j = fac1k * cj[jp]; - for (ip = 0; ip < i_prim; ip++, pdata_ij++) { - SET_RIJ(i, j); - cutoff = eijcutoff - pdata_ij->cceij; - fac1i = fac1j*ci[ip]*expij*expkl; - envs->fac[0] = fac1i; - if ((*envs->f_g0_2e)(g, rij, rkl, cutoff, envs)) { - (*envs->f_gout)(gout, g, idx, envs, *kempty); - *kempty = 0; - } -i_contracted: ; - } - } -k_contracted: ; - } - if (!*kempty) { - PRIM2CTR(l, gout, len0); - } - } - - if (n_comp > 1 && !*lempty) { - TRANSPOSE(gctrl); - } - return !*empty; -} - -FINT CINT2e_loop(double *gctr, CINTEnvVars *envs, double *cache, FINT *empty) -{ - COMMON_ENVS_AND_DECLARE; - ADJUST_CUTOFF; - FINT nc = i_ctr * j_ctr * k_ctr * l_ctr; - size_t leng = envs->g_size * 3 * ((1<gbits)+1); - size_t lenl = nf * nc * n_comp; - size_t lenk = nf * i_ctr * j_ctr * k_ctr * n_comp; - size_t lenj = nf * i_ctr * j_ctr * n_comp; - size_t leni = nf * i_ctr * n_comp; - size_t len0 = nf * n_comp; - size_t len = leng + lenl + lenk + lenj + leni + len0; - double *g; - MALLOC_INSTACK(g, len); - double *g1 = g + leng; - double *gout, *gctri, *gctrj, *gctrk, *gctrl; - - ALIAS_ADDR_IF_EQUAL(l, m); - ALIAS_ADDR_IF_EQUAL(k, l); - ALIAS_ADDR_IF_EQUAL(j, k); - ALIAS_ADDR_IF_EQUAL(i, j); - ALIAS_ADDR_IF_EQUAL(g, i); - - pdata_kl = _pdata_kl; - for (lp = 0; lp < l_prim; lp++) { - envs->al[0] = al[lp]; - if (l_ctr == 1) { - fac1l = envs->common_factor * cl[lp]; - } else { - fac1l = envs->common_factor; - *kempty = 1; - } - for (kp = 0; kp < k_prim; kp++, pdata_kl++) { - - if (pdata_kl->cceij > eklcutoff) { - goto k_contracted; - } - envs->ak[0] = ak[kp]; - expkl = pdata_kl->eij; - rkl = pdata_kl->rij; - eijcutoff = eklcutoff - pdata_kl->cceij; - - if (k_ctr == 1) { - fac1k = fac1l * ck[kp]; - } else { - fac1k = fac1l; - *jempty = 1; - } - - pdata_ij = _pdata_ij; - for (jp = 0; jp < j_prim; jp++) { - envs->aj[0] = aj[jp]; - if (j_ctr == 1) { - fac1j = fac1k * cj[jp]; - } else { - fac1j = fac1k; - *iempty = 1; - } - for (ip = 0; ip < i_prim; ip++, pdata_ij++) { - - if (pdata_ij->cceij > eijcutoff) { - goto i_contracted; - } - envs->ai[0] = ai[ip]; - expij = pdata_ij->eij; - rij = pdata_ij->rij; - - cutoff = eijcutoff - pdata_ij->cceij; - if (i_ctr == 1) { - fac1i = fac1j*ci[ip] * expij*expkl; - } else { - fac1i = fac1j * expij*expkl; - } - envs->fac[0] = fac1i; - if ((*envs->f_g0_2e)(g, rij, rkl, cutoff, envs)) { - (*envs->f_gout)(gout, g, idx, envs, *gempty); - PRIM2CTR(i, gout, len0); - } -i_contracted: ; - } - if (!*iempty) { - PRIM2CTR(j, gctri, leni); - } - } - if (!*jempty) { - PRIM2CTR(k, gctrj, lenj); - } -k_contracted: ; - } - if (!*kempty) { - PRIM2CTR(l, gctrk, lenk); - } - } - - if (n_comp > 1 && !*lempty) { - TRANSPOSE(gctrl); - } - return !*empty; -} - -static FINT (*CINTf_2e_loop[16])(double *, CINTEnvVars *, double *, FINT *) = { - CINT2e_loop, - CINT2e_loop, - CINT2e_loop, - CINT2e_loop, - CINT2e_loop, - CINT2e_loop, - CINT2e_loop, - CINT2e_n111_loop, - CINT2e_loop, - CINT2e_loop, - CINT2e_loop, - CINT2e_1n11_loop, - CINT2e_loop, - CINT2e_11n1_loop, - CINT2e_111n_loop, - CINT2e_1111_loop, -}; - -#define PAIRDATA_NON0IDX_SIZE(ps) \ - FINT *bas = envs->bas; \ - FINT *shls = envs->shls; \ - FINT i_prim = bas(NPRIM_OF, shls[0]); \ - FINT j_prim = bas(NPRIM_OF, shls[1]); \ - FINT k_prim = bas(NPRIM_OF, shls[2]); \ - FINT l_prim = bas(NPRIM_OF, shls[3]); \ - size_t ps = ((i_prim*j_prim + k_prim*l_prim) * 5 \ - + i_prim * x_ctr[0] \ - + j_prim * x_ctr[1] \ - + k_prim * x_ctr[2] \ - + l_prim * x_ctr[3] \ - +(i_prim+j_prim+k_prim+l_prim)*2 + nf*3); - -CACHE_SIZE_T CINT2e_drv(double *out, FINT *dims, CINTEnvVars *envs, CINTOpt *opt, - double *cache, void (*f_c2s)()) -{ - FINT *x_ctr = envs->x_ctr; - size_t nf = envs->nf; - size_t nc = nf * x_ctr[0] * x_ctr[1] * x_ctr[2] * x_ctr[3]; - FINT n_comp = envs->ncomp_e1 * envs->ncomp_e2 * envs->ncomp_tensor; - if (out == NULL) { - PAIRDATA_NON0IDX_SIZE(pdata_size); - size_t leng = envs->g_size*3*((1<gbits)+1); - size_t len0 = nf*n_comp; - size_t cache_size = MAX(leng+len0+nc*n_comp*3 + pdata_size, - nc*n_comp+nf*4); -#if !defined(I8) && !defined(CACHE_SIZE_I8) - if (cache_size >= INT32_MAX) { - fprintf(stderr, "CINT2e_drv cache_size overflow: " - "cache_size %zu > %d, nf %zu, nc %zu, n_comp %d\n", - cache_size, INT32_MAX, nf, nc, (int)n_comp); - cache_size = 0; - } -#endif - return cache_size; - } - double *stack = NULL; - if (cache == NULL) { - PAIRDATA_NON0IDX_SIZE(pdata_size); - size_t leng = envs->g_size*3*((1<gbits)+1); - size_t len0 = nf*n_comp; - size_t cache_size = MAX(leng+len0+nc*n_comp*3 + pdata_size, - nc*n_comp+nf*4); - stack = malloc(sizeof(double)*cache_size); - cache = stack; - } - double *gctr; - MALLOC_INSTACK(gctr, nc*n_comp); - - FINT n; - FINT empty = 1; - if (opt != NULL) { - envs->opt = opt; - n = ((x_ctr[0]==1) << 3) + ((x_ctr[1]==1) << 2) - + ((x_ctr[2]==1) << 1) + (x_ctr[3]==1); - CINTf_2e_loop[n](gctr, envs, cache, &empty); - } else { - CINT2e_loop_nopt(gctr, envs, cache, &empty); - } - - FINT counts[4]; - if (f_c2s == &c2s_sph_2e1) { - counts[0] = (envs->i_l*2+1) * x_ctr[0]; - counts[1] = (envs->j_l*2+1) * x_ctr[1]; - counts[2] = (envs->k_l*2+1) * x_ctr[2]; - counts[3] = (envs->l_l*2+1) * x_ctr[3]; - } else { - counts[0] = envs->nfi * x_ctr[0]; - counts[1] = envs->nfj * x_ctr[1]; - counts[2] = envs->nfk * x_ctr[2]; - counts[3] = envs->nfl * x_ctr[3]; - } - if (dims == NULL) { - dims = counts; - } - FINT nout = dims[0] * dims[1] * dims[2] * dims[3]; - if (!empty) { - for (n = 0; n < n_comp; n++) { - (*f_c2s)(out+nout*n, gctr+nc*n, dims, envs, cache); - } - } else { - for (n = 0; n < n_comp; n++) { - c2s_dset0(out+nout*n, dims, counts); - } - } - if (stack != NULL) { - free(stack); - } - return !empty; -} -CACHE_SIZE_T CINT2e_spinor_drv(double complex *out, FINT *dims, CINTEnvVars *envs, CINTOpt *opt, - double *cache, void (*f_e1_c2s)(), void (*f_e2_c2s)()) -{ - FINT *shls = envs->shls; - FINT *bas = envs->bas; - FINT counts[4]; - counts[0] = CINTcgto_spinor(shls[0], bas); - counts[1] = CINTcgto_spinor(shls[1], bas); - counts[2] = CINTcgto_spinor(shls[2], bas); - counts[3] = CINTcgto_spinor(shls[3], bas); - FINT *x_ctr = envs->x_ctr; - size_t nf = envs->nf; - size_t nc = nf * x_ctr[0] * x_ctr[1] * x_ctr[2] * x_ctr[3]; - FINT n_comp = envs->ncomp_e1 * envs->ncomp_e2 * envs->ncomp_tensor; - FINT n1 = counts[0] * envs->nfk * x_ctr[2] - * envs->nfl * x_ctr[3] * counts[1]; - if (out == NULL) { - PAIRDATA_NON0IDX_SIZE(pdata_size); - size_t leng = envs->g_size*3*((1<gbits)+1); - size_t len0 = nf*n_comp; - size_t cache_size = MAX(leng+len0+nc*n_comp*3 + pdata_size, - nc*n_comp + n1*envs->ncomp_e2*OF_CMPLX - + nf*32*OF_CMPLX); -#if !defined(I8) && !defined(CACHE_SIZE_I8) - if (cache_size >= INT32_MAX) { - fprintf(stderr, "CINT2e_drv cache_size overflow: " - "cache_size %zu > %d, nf %zu, nc %zu, n_comp %d\n", - cache_size, INT32_MAX, nf, nc, (int)n_comp); - cache_size = 0; - } -#endif - return cache_size; - } - double *stack = NULL; - if (cache == NULL) { - PAIRDATA_NON0IDX_SIZE(pdata_size); - size_t leng = envs->g_size*3*((1<gbits)+1); - size_t len0 = nf*n_comp; - size_t cache_size = MAX(leng+len0+nc*n_comp*3 + pdata_size, - nc*n_comp + n1*envs->ncomp_e2*OF_CMPLX - + nf*32*OF_CMPLX); - stack = malloc(sizeof(double)*cache_size); - cache = stack; - } - double *gctr; - MALLOC_INSTACK(gctr, nc*n_comp); - - FINT n, m; - FINT empty = 1; - if (opt != NULL) { - envs->opt = opt; - n = ((x_ctr[0]==1) << 3) + ((x_ctr[1]==1) << 2) - + ((x_ctr[2]==1) << 1) + (x_ctr[3]==1); - CINTf_2e_loop[n](gctr, envs, cache, &empty); - } else { - CINT2e_loop_nopt(gctr, envs, cache, &empty); - } - - if (dims == NULL) { - dims = counts; - } - FINT nout = dims[0] * dims[1] * dims[2] * dims[3]; - if (!empty) { - double complex *opij; - MALLOC_INSTACK(opij, n1*envs->ncomp_e2); - for (n = 0; n < envs->ncomp_tensor; n++) { - for (m = 0; m < envs->ncomp_e2; m++) { - (*f_e1_c2s)(opij+n1*m, gctr, dims, envs, cache); - gctr += nc * envs->ncomp_e1; - } - (*f_e2_c2s)(out+nout*n, opij, dims, envs, cache); - } - } else { - for (n = 0; n < envs->ncomp_tensor; n++) { - c2s_zset0(out+nout*n, dims, counts); - } - } - if (stack != NULL) { - free(stack); - } - return !empty; -} - -void CINTgout2e(double *gout, double *g, FINT *idx, - CINTEnvVars *envs, FINT gout_empty) -{ - FINT nf = envs->nf; - FINT i, ix, iy, iz, n; - double s; - - if (gout_empty) { - switch (envs->nrys_roots) { - case 1: - for (n = 0; n < nf; n++, idx+=3) { - ix = idx[0]; - iy = idx[1]; - iz = idx[2]; - gout[n] = g[ix] * g[iy] * g[iz]; - } - break; - case 2: - for (n = 0; n < nf; n++, idx+=3) { - ix = idx[0]; - iy = idx[1]; - iz = idx[2]; - gout[n] = g[ix ] * g[iy ] * g[iz ] - + g[ix+1] * g[iy+1] * g[iz+1]; - } - break; - case 3: - for (n = 0; n < nf; n++, idx+=3) { - ix = idx[0]; - iy = idx[1]; - iz = idx[2]; - gout[n] = g[ix ] * g[iy ] * g[iz ] - + g[ix+1] * g[iy+1] * g[iz+1] - + g[ix+2] * g[iy+2] * g[iz+2]; - } - break; - case 4: - for (n = 0; n < nf; n++, idx+=3) { - ix = idx[0]; - iy = idx[1]; - iz = idx[2]; - gout[n] = g[ix ] * g[iy ] * g[iz ] - + g[ix+1] * g[iy+1] * g[iz+1] - + g[ix+2] * g[iy+2] * g[iz+2] - + g[ix+3] * g[iy+3] * g[iz+3]; - } - break; - case 5: - for (n = 0; n < nf; n++, idx+=3) { - ix = idx[0]; - iy = idx[1]; - iz = idx[2]; - gout[n] = g[ix ] * g[iy ] * g[iz ] - + g[ix+1] * g[iy+1] * g[iz+1] - + g[ix+2] * g[iy+2] * g[iz+2] - + g[ix+3] * g[iy+3] * g[iz+3] - + g[ix+4] * g[iy+4] * g[iz+4]; - } - break; - case 6: - for (n = 0; n < nf; n++, idx+=3) { - ix = idx[0]; - iy = idx[1]; - iz = idx[2]; - gout[n] = g[ix ] * g[iy ] * g[iz ] - + g[ix+1] * g[iy+1] * g[iz+1] - + g[ix+2] * g[iy+2] * g[iz+2] - + g[ix+3] * g[iy+3] * g[iz+3] - + g[ix+4] * g[iy+4] * g[iz+4] - + g[ix+5] * g[iy+5] * g[iz+5]; - } - break; - case 7: - for (n = 0; n < nf; n++, idx+=3) { - ix = idx[0]; - iy = idx[1]; - iz = idx[2]; - gout[n] = g[ix ] * g[iy ] * g[iz ] - + g[ix+1] * g[iy+1] * g[iz+1] - + g[ix+2] * g[iy+2] * g[iz+2] - + g[ix+3] * g[iy+3] * g[iz+3] - + g[ix+4] * g[iy+4] * g[iz+4] - + g[ix+5] * g[iy+5] * g[iz+5] - + g[ix+6] * g[iy+6] * g[iz+6]; - } - break; - case 8: - for (n = 0; n < nf; n++, idx+=3) { - ix = idx[0]; - iy = idx[1]; - iz = idx[2]; - gout[n] = g[ix ] * g[iy ] * g[iz ] - + g[ix+1] * g[iy+1] * g[iz+1] - + g[ix+2] * g[iy+2] * g[iz+2] - + g[ix+3] * g[iy+3] * g[iz+3] - + g[ix+4] * g[iy+4] * g[iz+4] - + g[ix+5] * g[iy+5] * g[iz+5] - + g[ix+6] * g[iy+6] * g[iz+6] - + g[ix+7] * g[iy+7] * g[iz+7]; - } - break; - default: - for (n = 0; n < nf; n++, idx+=3) { - ix = idx[0]; - iy = idx[1]; - iz = idx[2]; - s = 0; - for (i = 0; i < envs->nrys_roots; i++) { - s += g[ix+i] * g[iy+i] * g[iz+i]; - } - gout[n] = s; - } - break; - } - } else { - switch (envs->nrys_roots) { - case 1: - for (n = 0; n < nf; n++, idx+=3) { - ix = idx[0]; - iy = idx[1]; - iz = idx[2]; - gout[n] += g[ix] * g[iy] * g[iz]; - } - break; - case 2: - for (n = 0; n < nf; n++, idx+=3) { - ix = idx[0]; - iy = idx[1]; - iz = idx[2]; - gout[n] +=g[ix ] * g[iy ] * g[iz ] - + g[ix+1] * g[iy+1] * g[iz+1]; - } - break; - case 3: - for (n = 0; n < nf; n++, idx+=3) { - ix = idx[0]; - iy = idx[1]; - iz = idx[2]; - gout[n] +=g[ix ] * g[iy ] * g[iz ] - + g[ix+1] * g[iy+1] * g[iz+1] - + g[ix+2] * g[iy+2] * g[iz+2]; - } - break; - case 4: - for (n = 0; n < nf; n++, idx+=3) { - ix = idx[0]; - iy = idx[1]; - iz = idx[2]; - gout[n] +=g[ix ] * g[iy ] * g[iz ] - + g[ix+1] * g[iy+1] * g[iz+1] - + g[ix+2] * g[iy+2] * g[iz+2] - + g[ix+3] * g[iy+3] * g[iz+3]; - } - break; - case 5: - for (n = 0; n < nf; n++, idx+=3) { - ix = idx[0]; - iy = idx[1]; - iz = idx[2]; - gout[n] +=g[ix ] * g[iy ] * g[iz ] - + g[ix+1] * g[iy+1] * g[iz+1] - + g[ix+2] * g[iy+2] * g[iz+2] - + g[ix+3] * g[iy+3] * g[iz+3] - + g[ix+4] * g[iy+4] * g[iz+4]; - } - break; - case 6: - for (n = 0; n < nf; n++, idx+=3) { - ix = idx[0]; - iy = idx[1]; - iz = idx[2]; - gout[n] +=g[ix ] * g[iy ] * g[iz ] - + g[ix+1] * g[iy+1] * g[iz+1] - + g[ix+2] * g[iy+2] * g[iz+2] - + g[ix+3] * g[iy+3] * g[iz+3] - + g[ix+4] * g[iy+4] * g[iz+4] - + g[ix+5] * g[iy+5] * g[iz+5]; - } - break; - case 7: - for (n = 0; n < nf; n++, idx+=3) { - ix = idx[0]; - iy = idx[1]; - iz = idx[2]; - gout[n] +=g[ix ] * g[iy ] * g[iz ] - + g[ix+1] * g[iy+1] * g[iz+1] - + g[ix+2] * g[iy+2] * g[iz+2] - + g[ix+3] * g[iy+3] * g[iz+3] - + g[ix+4] * g[iy+4] * g[iz+4] - + g[ix+5] * g[iy+5] * g[iz+5] - + g[ix+6] * g[iy+6] * g[iz+6]; - } - break; - case 8: - for (n = 0; n < nf; n++, idx+=3) { - ix = idx[0]; - iy = idx[1]; - iz = idx[2]; - gout[n] +=g[ix ] * g[iy ] * g[iz ] - + g[ix+1] * g[iy+1] * g[iz+1] - + g[ix+2] * g[iy+2] * g[iz+2] - + g[ix+3] * g[iy+3] * g[iz+3] - + g[ix+4] * g[iy+4] * g[iz+4] - + g[ix+5] * g[iy+5] * g[iz+5] - + g[ix+6] * g[iy+6] * g[iz+6] - + g[ix+7] * g[iy+7] * g[iz+7]; - } - break; - default: - for (n = 0; n < nf; n++, idx+=3) { - ix = idx[0]; - iy = idx[1]; - iz = idx[2]; - s = 0; - for (i = 0; i < envs->nrys_roots; i++) { - s += g[ix+i] * g[iy+i] * g[iz+i]; - } - gout[n] += s; - } - break; - } - } -} - -CACHE_SIZE_T int2e_sph(double *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, - FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) -{ - FINT ng[] = {0, 0, 0, 0, 0, 1, 1, 1}; - CINTEnvVars envs; - CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); - envs.f_gout = &CINTgout2e; - return CINT2e_drv(out, dims, &envs, opt, cache, &c2s_sph_2e1); -} -void int2e_optimizer(CINTOpt **opt, FINT *atm, FINT natm, - FINT *bas, FINT nbas, double *env) -{ - FINT ng[] = {0, 0, 0, 0, 0, 1, 1, 1}; - CINTall_2e_optimizer(opt, ng, atm, natm, bas, nbas, env); -} - -CACHE_SIZE_T int2e_cart(double *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, - FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) -{ - FINT ng[] = {0, 0, 0, 0, 0, 1, 1, 1}; - CINTEnvVars envs; - CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); - envs.f_gout = &CINTgout2e; - return CINT2e_drv(out, dims, &envs, opt, cache, &c2s_cart_2e1); -} - -CACHE_SIZE_T int2e_spinor(double complex *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, - FINT *bas, FINT nbas, double *env, CINTOpt *opt, double *cache) -{ - FINT ng[] = {0, 0, 0, 0, 0, 1, 1, 1}; - CINTEnvVars envs; - CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); - envs.f_gout = &CINTgout2e; - return CINT2e_spinor_drv(out, dims, &envs, opt, cache, - &c2s_sf_2e1, &c2s_sf_2e2); -} - -ALL_CINT(int2e) -ALL_CINT_FORTRAN_(int2e) - - -#include -#include - -#define OF_CMPLX 2 - -void CINTdset0(FINT n, double *x) -{ - FINT i; - for (i = 0; i < n; i++) { - x[i] = 0; - } -} - -void CINTdaxpy2v(FINT n, double a, double *x, double *y, double *v) -{ - - - FINT i; - for (i = 0; i < n; i++) { - v[i] = a * x[i] + y[i]; - } -} - -void CINTdmat_transpose(double *a_t, double *a, FINT m, FINT n) -{ - FINT i, j, k; - - for (j = 0; j < n-3; j+=4) { -#pragma GCC ivdep - for (i = 0; i < m; i++) { - a_t[(j+0)*m+i] = a[i*n+j+0]; - a_t[(j+1)*m+i] = a[i*n+j+1]; - a_t[(j+2)*m+i] = a[i*n+j+2]; - a_t[(j+3)*m+i] = a[i*n+j+3]; - } - } - - switch (n-j) { - case 1: -#pragma GCC ivdep - for (i = 0; i < m; i++) { - a_t[j*m+i] = a[i*n+j]; - } - break; - case 2: -#pragma GCC ivdep - for (i = 0; i < m; i++) { - a_t[(j+0)*m+i] = a[i*n+j+0]; - a_t[(j+1)*m+i] = a[i*n+j+1]; - } - break; - case 3: -#pragma GCC ivdep - for (i = 0; i < m; i++) { - a_t[(j+0)*m+i] = a[i*n+j+0]; - a_t[(j+1)*m+i] = a[i*n+j+1]; - a_t[(j+2)*m+i] = a[i*n+j+2]; - } - break; - } -} - -void CINTdplus_transpose(double *a_t, double *a, FINT m, FINT n) -{ - FINT i, j, k; - - for (j = 0; j < n-3; j+=4) { -#pragma GCC ivdep - for (i = 0; i < m; i++) { - a_t[(j+0)*m+i] += a[i*n+j+0]; - a_t[(j+1)*m+i] += a[i*n+j+1]; - a_t[(j+2)*m+i] += a[i*n+j+2]; - a_t[(j+3)*m+i] += a[i*n+j+3]; - } - } - - switch (n-j) { - case 1: -#pragma GCC ivdep - for (i = 0; i < m; i++) { - a_t[j*m+i] += a[i*n+j]; - } - break; - case 2: -#pragma GCC ivdep - for (i = 0; i < m; i++) { - a_t[(j+0)*m+i] += a[i*n+j+0]; - a_t[(j+1)*m+i] += a[i*n+j+1]; - } - break; - case 3: -#pragma GCC ivdep - for (i = 0; i < m; i++) { - a_t[(j+0)*m+i] += a[i*n+j+0]; - a_t[(j+1)*m+i] += a[i*n+j+1]; - a_t[(j+2)*m+i] += a[i*n+j+2]; - } - break; - } -} - -void CINTzmat_transpose(double complex *a_t, double complex *a, FINT m, FINT n) -{ - FINT i, j; - - switch (n) { - case 2: - for (i = 0; i < m; i++) { - a_t[i ] = a[2*i+0]; - a_t[i+m] = a[2*i+1]; - } - break; - default: - switch (m) { - case 2: for (i = 0; i < n; i++) { - a_t[2*i+0] = a[i ]; - a_t[2*i+1] = a[i+n]; - } - break; - default: - for (i = 0; i < n; i++) { - for (j = 0; j < m; j++) { - a_t[i*m+j] = a[j*n+i]; - } - } - } - } -} - -void CINTzmat_dagger(double complex *a_t, double complex *a, FINT m, FINT n) -{ - FINT i, j; - - for (i = 0; i < n; i++) { - for (j = 0; j < m; j++) { - a_t[i*m+j] = conj(a[j*n+i]); - } - } -} - -void CINTdgemm_NN1(FINT m, FINT n, FINT k, - double *a, double *b, double *c, FINT ldc) -{ - FINT i, j, kp; - double bi; - for (j = 0; j < n; j++) { - for (i = 0; i < m; i++) { - c[i+ldc*j] = 0; - } - for (kp = 0; kp < k; kp++) { - bi = b[kp+k*j]; -#pragma GCC ivdep - for (i = 0; i < m; i++) { - c[i+ldc*j] += a[i+m*kp] * bi; - } - } - } -} - -void CINTdgemm_NN(FINT m, FINT n, FINT k, - double *a, double *b, double *c) -{ - CINTdgemm_NN1(m, n, k, a, b, c, m); -} - -void CINTdgemm_TN(FINT m, FINT n, FINT k, - double *a, double *b, double *c) -{ - FINT i, j, kp; - double ci; - for (j = 0; j < n; j++) { - for (i = 0; i < m; i++) { - ci = 0; -#pragma GCC ivdep - for (kp = 0; kp < k; kp++) { - ci += a[kp+k*i] * b[kp+k*j]; - } - c[i+m*j] = ci; - } - } -} - -void CINTdgemm_NT(FINT m, FINT n, FINT k, - double *a, double *b, double *c) -{ - FINT i, j, kp; - double bi; - for (j = 0; j < n; j++) { - for (i = 0; i < m; i++) { - c[i+m*j] = 0; - } - for (kp = 0; kp < k; kp++) { - bi = b[j+n*kp]; -#pragma GCC ivdep - for (i = 0; i < m; i++) { - c[i+m*j] += a[i+m*kp] * bi; - } - } - } -} - -#include -#include - -void CINTdcmplx_re(const FINT n, double complex *z, const double *re) -{ - FINT i; - for (i = 0; i < n; i++) { - z[i] = re[i] + 0 * _Complex_I; - } -} - -void CINTdcmplx_im(const FINT n, double complex *z, const double *im) -{ - FINT i; - for (i = 0; i < n; i++) { - z[i] = 0 + im[i] * _Complex_I; - } -} - -void CINTdcmplx_pp(const FINT n, double complex *z, - const double *re, const double *im) -{ - FINT i; - for (i = 0; i < n; i++) { - z[i] = re[i] + im[i] * _Complex_I; - } -} -void CINTdcmplx_pn(const FINT n, double complex *z, - const double *re, const double *im) -{ - FINT i; - for (i = 0; i < n; i++) { - z[i] = re[i] - im[i] * _Complex_I; - } -} -void CINTdcmplx_np(const FINT n, double complex *z, - const double *re, const double *im) -{ - FINT i; - for (i = 0; i < n; i++) { - z[i] = -re[i] + im[i] * _Complex_I; - } -} -void CINTdcmplx_nn(const FINT n, double complex *z, - const double *re, const double *im) -{ - FINT i; - for (i = 0; i < n; i++) { - z[i] = -re[i] - im[i] * _Complex_I; - } -} - -double CINTsquare_dist(const double *r1, const double *r2) -{ - double r12[3]; - - r12[0] = r1[0] - r2[0]; - r12[1] = r1[1] - r2[1]; - r12[2] = r1[2] - r2[2]; - - return r12[0] * r12[0] + r12[1] * r12[1] + r12[2] * r12[2]; -} - -static double _gaussian_int(FINT n, double alpha) -{ - double n1 = (n + 1) * .5; - return exp(lgamma(n1)) / (2. * pow(alpha, n1)); -} - -double CINTgto_norm(FINT n, double a) -{ - - - - return 1. / sqrt(_gaussian_int(n*2+2, 2*a)); - -} -double CINTgto_norm_(FINT *n, double *a) -{ - return CINTgto_norm(*n, *a); -} - -#ifdef WITH_FORTRAN -#include -#include - - -FINT cintlen_spinor_(const FINT *bas_id, const FINT *bas) -{ - return CINTlen_spinor(*bas_id, bas); -} - -FINT cintcgtos_cart_(const FINT *bas_id, const FINT *bas) -{ - return CINTcgto_cart(*bas_id, bas); -} -FINT cintcgto_cart_(const FINT *bas_id, const FINT *bas) -{ - return CINTcgto_cart(*bas_id, bas); -} - -FINT cintcgtos_spheric_(const FINT *bas_id, const FINT *bas) -{ - return CINTcgto_spheric(*bas_id, bas); -} -FINT cintcgto_spheric_(const FINT *bas_id, const FINT *bas) -{ - return CINTcgto_spheric(*bas_id, bas); -} - -FINT cintcgtos_spinor_(const FINT *bas_id, const FINT *bas) -{ - return CINTcgto_spinor(*bas_id, bas); -} -FINT cintcgto_spinor_(const FINT *bas_id, const FINT *bas) -{ - return CINTcgto_spinor(*bas_id, bas); -} - -FINT cinttot_pgto_spheric_(const FINT *bas, const FINT *nbas) -{ - return CINTtot_pgto_spheric(bas, *nbas); -} - -FINT cinttot_pgto_spinor_(const FINT *bas, const FINT *nbas) -{ - return CINTtot_pgto_spinor(bas, *nbas); -} - -FINT cinttot_cgto_cart_(const FINT *bas, const FINT *nbas) -{ - return CINTtot_cgto_cart(bas, *nbas); -} - -FINT cinttot_cgto_spheric_(const FINT *bas, const FINT *nbas) -{ - return CINTtot_cgto_spheric(bas, *nbas); -} - -FINT cinttot_cgto_spinor_(const FINT *bas, const FINT *nbas) -{ - return CINTtot_cgto_spinor(bas, *nbas); -} - -void cintshells_cart_offset_(FINT ao_loc[], const FINT *bas, const FINT *nbas) -{ - CINTshells_cart_offset(ao_loc, bas, *nbas); -} - -void cintshells_spheric_offset_(FINT ao_loc[], const FINT *bas, const FINT *nbas) -{ - CINTshells_spheric_offset(ao_loc, bas, *nbas); -} - -void cintshells_spinor_offset_(FINT ao_loc[], const FINT *bas, const FINT *nbas) -{ - CINTshells_spinor_offset(ao_loc, bas, *nbas); -} - -double cintgto_norm_(FINT *n, double *a) -{ - return CINTgto_norm(*n, *a); -} - - - -void cintinit_2e_optimizer_(CINTOpt **opt, - FINT *atm, FINT *natm, - FINT *bas, FINT *nbas, double *env) -{ - CINTinit_2e_optimizer(opt, atm, *natm, bas, *nbas, env); -} -void cintinit_optimizer_(CINTOpt **opt, - FINT *atm, FINT *natm, - FINT *bas, FINT *nbas, double *env) -{ - cintinit_2e_optimizer_(opt, atm, natm, bas, nbas, env); -} -void cintdel_2e_optimizer_(CINTOpt **opt) -{ - CINTdel_2e_optimizer(opt); -} -void cintdel_optimizer_(CINTOpt **opt) -{ - cintdel_2e_optimizer_(opt); -} -#endif - - -#include -#include -#include -#include -#include - -static double POLY_SMALLX_R0[] = { - -5.0000000000000000e-01, - -1.3069360623708470e-01, -2.8693063937629151e+00, - -6.0376924683279896e-02, -7.7682335593104601e-01, -6.6627997193856743e+00, - -3.4819897306147152e-02, -3.8156718508004406e-01, -1.7373072694588976e+00, -1.1846305648154912e+01, - -2.2665926631698637e-02, -2.3127169214090557e-01, -8.5734602411883609e-01, -2.9735303812034606e+00, -1.8415185975905100e+01, - -1.5933294950708051e-02, -1.5647046776795465e-01, -5.2658326320347937e-01, -1.4554949383527416e+00, -4.4772915489042244e+00, -2.6368226486820891e+01, - -1.1813808454790223e-02, -1.1337832545962978e-01, -3.6143546199827142e-01, -8.9527303800610059e-01, -2.1671830744997034e+00, -6.2459217468839974e+00, -3.5704994544697506e+01, - -9.1096129361797583e-03, -8.6130778786234360e-02, -2.6546936423055723e-01, -6.1752374342048377e-01, -1.3290252120652055e+00, -2.9891077977621077e+00, -8.2783291650163164e+00, -4.6425304325782918e+01, - -7.2388268576176690e-03, -6.7744856280706228e-02, -2.0415049332589749e-01, -4.5633199434791133e-01, -9.1729173690437338e-01, -1.8243932992566771e+00, -3.9197868892557834e+00, -1.0573996723107014e+01, -5.8529065180664020e+01, - -5.8908068184661301e-03, -5.4725924879562259e-02, -1.6232609261161096e-01, -3.5315267858751925e-01, -6.7944242243948438e-01, -1.2573939988964797e+00, -2.3797176188890110e+00, -4.9584689501831161e+00, -1.3132652926121416e+01, -7.2016228580573340e+01, - -4.8873361261651269e-03, -4.5157008761019399e-02, -1.3240037096506918e-01, -2.8253618374640332e-01, -5.2746670115882444e-01, -9.3166748944873068e-01, -1.6361250128213276e+00, -2.9941113975093119e+00, -6.1047380665207358e+00, -1.5954143802284950e+01, -8.6886766630657462e+01, - -4.1201918467690364e-03, -3.7911181291998906e-02, -1.1018828563899001e-01, -2.3179530831466225e-01, -4.2345630230694603e-01, -7.2421338523125789e-01, -1.2113317522159244e+00, -2.0525334008082456e+00, -3.6670630733185123e+00, -7.3583481234816475e+00, -1.9038376627614220e+01, -1.0314066236793083e+02, - -3.5205547919345487e-03, -3.2289011702114359e-02, -9.3214971024566495e-02, -1.9395959218782607e-01, -3.4863942062035819e-01, -5.8246762196717317e-01, -9.4178878042410219e-01, -1.5174658097736393e+00, -2.5060512608340129e+00, -4.3982595654500427e+00, -8.7191456120517863e+00, -2.2385292804867444e+01, -1.2077790499430500e+02, - -3.0429596866636517e-03, -2.7836958317494689e-02, -7.9934050123079720e-02, -1.6491083995350633e-01, -2.9275174955113165e-01, -4.8056334796006994e-01, -7.5805833071173867e-01, -1.1792349429563096e+00, -1.8494738526884431e+00, -2.9963211569901405e+00, -5.1875000243561145e+00, -1.0187030609882370e+01, -2.5994853806516272e+01, -1.3979848737030667e+02, - -2.6563882798588422e-03, -2.4250094342677907e-02, -6.9335687672495691e-02, -1.4207481953281492e-01, -2.4974878660205013e-01, -4.0442628385592422e-01, -6.2615572291363975e-01, -9.4929992942214436e-01, -1.4359478786754303e+00, -2.2069717422671000e+00, -3.5231083207720131e+00, -6.0346505430483566e+00, -1.1761935734646896e+01, -2.9867033445944998e+01, -1.6020240462202361e+02, - -2.3390891340939958e-03, -2.1317080945253201e-02, -6.0736095944339923e-02, -1.2376819871441241e-01, -2.1586001541338806e-01, -3.4579995866737606e-01, -5.2767337072352205e-01, -7.8452789304120707e-01, -1.1555935675460669e+00, -1.7115298466871347e+00, -2.5897019911803474e+00, -4.0862530420883099e+00, -6.9396189328516167e+00, -1.3443814172272431e+01, -3.4001813414873574e+01, -1.8198965332991693e+02, - -2.0754424341283091e-03, -1.8887592459816600e-02, -5.3658014548213083e-02, -1.0884885454501933e-01, -1.8862266668962116e-01, -2.9954903459405208e-01, -4.5185308380311651e-01, -6.6164964801649240e-01, -9.5509492609113844e-01, -1.3765373767867681e+00, -2.0057094213304625e+00, -2.9974863464885759e+00, -4.6856434232417712e+00, -7.9023399751558259e+00, -1.5232632558400770e+01, -3.8399180598022653e+01, -2.0516023103739158e+02, - -1.8539963414043730e-03, -1.6852276947378890e-02, -4.7759641118871647e-02, -9.6517662877457097e-02, -1.6636649640437165e-01, -2.6232651719296074e-01, -3.9202397022416274e-01, -5.6711232331318462e-01, -8.0578967544389657e-01, -1.1374575501399538e+00, -1.6118526781020055e+00, -2.3182957744259616e+00, -3.4301980006685246e+00, -5.3211990723247959e+00, -8.9227664393420767e+00, -1.7128366583322400e+01, -4.3059125399051126e+01, -2.2971413594275947e+02, - -1.6661998936375252e-03, -1.5130014686433138e-02, -4.2790695960997299e-02, -8.6200730889532062e-02, -1.4792271329238424e-01, -2.3186595750538547e-01, -3.4384897279841592e-01, -4.9253668994919914e-01, -6.9103506867637832e-01, -9.5970145594169631e-01, -1.3313348322389476e+00, -1.8613408062545294e+00, -2.6491513055224365e+00, -3.8877446160652291e+00, -5.9928609675506301e+00, -1.0000863418852175e+01, -1.9130998189134935e+01, -4.7981640664446111e+01, -2.5565136670034096e+02, - -1.5055636736750460e-03, -1.3659581309068787e-02, -3.8564342567293824e-02, -7.7476594928727063e-02, -1.3245147741657512e-01, -2.0658296700885234e-01, -3.0439699080823512e-01, -4.3248851020324230e-01, -6.0056920785975065e-01, -8.2323977038557739e-01, -1.1231054875957920e+00, -1.5365239604700129e+00, -2.1248567569558028e+00, -2.9981746126480338e+00, -4.3700575829188786e+00, -6.7005849497038312e+00, -1.1136604650698095e+01, -2.1240513731235975e+01, -5.3166720972969635e+01, -2.8297192228864293e+02, - -1.3670907867368810e-03, -1.2394054047073586e-02, -3.4938717738704779e-02, -7.0029665723141538e-02, -1.1933546517548120e-01, -1.8533975034810135e-01, -2.7162214849373179e-01, -3.8330281537433031e-01, -5.2775249147995862e-01, -7.1575249251405548e-01, -9.6345103210237271e-01, -1.2957976481725484e+00, -1.7528752562478540e+00, -2.4022925139112141e+00, -3.3652895418982895e+00, -4.8770850124786653e+00, -7.4443374249155490e+00, -1.2329970060272636e+01, -2.3456902742141821e+01, -5.8614362155227504e+01, -3.1167580192095022e+02, - -1.2468830266566071e-03, -1.1296974077260939e-02, -3.1804472951472436e-02, -6.3619574436888329e-02, -1.0811189954427899e-01, -1.6730017611467515e-01, -2.4405695487560791e-01, -3.4242592106441611e-01, -4.6811614228539372e-01, -6.2928567081422648e-01, -8.3781715700385528e-01, -1.1114655761383376e+00, -1.4776257531369692e+00, -1.9802761199884003e+00, -2.6935661694090105e+00, -3.7504379423093370e+00, -5.4087870441105492e+00, -8.2240924562866571e+00, -1.3580944085234208e+01, -2.5780157081866051e+01, -6.4324560961905945e+01, -3.4176300498341982e+02, - -1.1418631828867911e-03, -1.0339660911653800e-02, -2.9076181798097987e-02, -5.8060466666749251e-02, -9.8427835316294177e-02, -1.5183741234468401e-01, -2.2062391084280356e-01, -3.0802869139363409e-01, -4.1855186217289764e-01, -5.5849619707813158e-01, -7.3682598952358325e-01, -9.6656238513293491e-01, -1.2671304167611064e+00, -1.6684742780654425e+00, -2.2186404130584330e+00, -2.9986146322141836e+00, -4.1535747513207992e+00, -5.9651326283714123e+00, -9.0398297521904443e+00, -1.4889514507506986e+01, -2.8210270342431137e+01, -7.0297314830298916e+01, -3.7323353099141679e+02, - -1.0495759261988334e-03, -9.4992992354385325e-03, -2.6686295586583197e-02, -5.3206697955337431e-02, -9.0009970388381530e-02, -1.3847326383472791e-01, -2.0051570393946336e-01, -2.7876963531845217e-01, -3.7683660713108602e-01, -4.9967393580009961e-01, -6.5418912561449616e-01, -8.5017628790014732e-01, -1.1018357175881530e+00, -1.4303284449010452e+00, -1.8682541268706729e+00, -2.4679012551940342e+00, -3.3173886234481418e+00, -4.5746645870722178e+00, -6.5460972759896343e+00, -9.8915332475732622e+00, -1.6255671624263933e+01, -3.0747237423089796e+01, -7.6532621717181570e+01, -4.0608737955819714e+02, - -9.6804284738431225e-04, -8.7575539343254932e-03, -2.4580815547761405e-02, -4.8942752455150472e-02, -8.2643793737600238e-02, -1.2683727043286128e-01, -1.8311667069998602e-01, -2.5364456253704887e-01, -3.4134207545566181e-01, -4.5016937343104196e-01, -5.8554703532077257e-01, -7.5500228999917485e-01, -9.6918565647872623e-01, -1.2435195346086747e+00, -1.6009686601323014e+00, -2.0768956135707137e+00, -2.7280060286023411e+00, -3.6498491702681330e+00, -5.0136793389300003e+00, -7.1516614535243814e+00, -1.0779190085915269e+01, -1.7679407649692763e+01, -3.3391054222461705e+01, -8.3030479977314329e+01, -4.4032455037210190e+02, - -8.9565544579415254e-04, -8.0995527542570573e-03, -2.2716144347385257e-02, -4.5176009998213855e-02, -7.6158887961076630e-02, -1.1663848431984211e-01, -1.6794992820605648e-01, -2.3188820866452553e-01, -3.1085069091583328e-01, -4.0804436959930529e-01, -5.2779092420711327e-01, -6.7598365319794951e-01, -8.6078710994700591e-01, -1.0937368186145631e+00, -1.3915217951874832e+00, -1.7789794003868797e+00, -2.2943435454843417e+00, -2.9989128434113854e+00, -3.9959651029812480e+00, -5.4705964337941646e+00, -7.7818094208903092e+00, -1.1702789877157626e+01, -1.9160716276781699e+01, -3.6141717412159579e+01, -8.9790888273867822e+01, -4.7594504317971854e+02, - -8.3109512231001499e-04, -7.5131289999639658e-03, -2.1056762228657960e-02, -4.1831472800230959e-02, -7.0418380847064116e-02, -1.0764559262935150e-01, -1.5464094439970513e-01, -2.1290812273042228e-01, -2.8443540318795413e-01, -3.7185131035702607e-01, -4.7864959901382476e-01, -6.0951929142249150e-01, -7.7083812244638827e-01, -9.7142732494617945e-01, -1.2237373962444573e+00, -1.5457695551603108e+00, -1.9643035543347287e+00, -2.5205537131838662e+00, -3.2805879923783383e+00, -4.3557112384146945e+00, -5.9453975688643608e+00, -8.4365283763879209e+00, -1.2662324149042576e+01, -2.0699592351914731e+01, -3.8999224268126255e+01, -9.6813845511527404e+01, -5.1294885777328875e+02, - -7.7327265934614168e-04, -6.9882508946790788e-03, -1.9573489101087662e-02, -3.8847864637965371e-02, -6.5311250720158837e-02, -9.9672659091338711e-02, -1.4289191032726364e-01, -1.9623917849107639e-01, -2.6137903585278394e-01, -3.4048907901994535e-01, -4.3642861876513317e-01, -5.5298158998816316e-01, -6.9521214980263679e-01, -8.6999572387224722e-01, -1.0868307890446043e+00, -1.3591137397500017e+00, -1.7062043430069920e+00, -2.1568951145849722e+00, -2.7554903420777213e+00, -3.5730040885853245e+00, -4.7290670414068323e+00, -6.4380677720692976e+00, -9.1158078193148011e+00, -1.3657785936164659e+01, -2.2296031630204965e+01, -4.1963572543442723e+01, -1.0409935078594111e+02, -5.5133599398118213e+02, - -7.2128194564740754e-04, -6.5165867490334173e-03, -1.8242169108187746e-02, -3.6174706944078615e-02, -6.0746630485518080e-02, -9.2568726696294054e-02, -1.3246337474487627e-01, -1.8151161540602556e-01, -2.4111887374480270e-01, -3.1310655640913304e-01, -3.9984041967064188e-01, -5.0441237267625860e-01, -6.3090166347065468e-01, -7.8475672612934000e-01, -9.7336500077332955e-01, -1.2069236234854512e+00, -1.4998064894190901e+00, -1.8727788041083879e+00, -2.3567166558988348e+00, -2.9991242138096359e+00, -3.8761386831078006e+00, -5.1160156250390809e+00, -6.9485946963461123e+00, -9.8196390688702735e+00, -1.4689169468495249e+01, -2.3950030589416851e+01, -4.5034760371338379e+01, -1.1164740334510041e+02, -5.9110645166061056e+02, - -6.7436423858690424e-04, -6.0911701752723131e-03, -1.7042663914726686e-02, -3.3770100579734327e-02, -5.6649534609952659e-02, -8.6210122382939763e-02, -1.2316086250453281e-01, -1.6842816229032329e-01, -2.2320778254362922e-01, -2.8903640974860378e-01, -3.6789065056317111e-01, -4.6232515675023911e-01, -5.7566774544675881e-01, -7.1229929883268572e-01, -8.7806261702092869e-01, -1.0808722364210885e+00, -1.3316459770568605e+00, -1.6457673300845621e+00, -2.0454542277297771e+00, -2.5637374631125205e+00, -3.2514312621986456e+00, -4.1899732254466091e+00, -5.5165429945418198e+00, -7.4769680832474528e+00, -1.0548014896887539e+01, -1.5756469932714268e+01, -2.5661586286947824e+01, -4.8212786190469124e+01, -1.1945800255953849e+02, -6.3226023069200130e+02, - -6.3188030795311258e-04, -5.7061398509158142e-03, -1.5958074377719466e-02, -3.1599024262999015e-02, -5.2957614335718592e-02, -8.0494684232131519e-02, -1.1482497679045181e-01, -1.5674738549368780e-01, -2.0728641098615663e-01, -2.6774869366161896e-01, -3.3980028211803459e-01, -4.2557300057118946e-01, -5.2781244442213382e-01, -6.5008669605942015e-01, -7.9708543296514911e-01, -9.7505658701549880e-01, -1.1924574198151743e+00, -1.4609489039066195e+00, -1.7969565829860152e+00, -2.2241986989346771e+00, -2.7779321228812770e+00, -3.5123915105929826e+00, -4.5144922723425349e+00, -5.9306374689397341e+00, -8.0231793507898264e+00, -1.1300929244520692e+01, -1.6859683287482135e+01, -2.7430696248828827e+01, -5.1497648686801327e+01, -1.2753114789911722e+02, -6.7479733097461019e+02, -}; - -static double POLY_SMALLX_R1[] = { - --2.0000000000000001e-01, - --2.9043023608241049e-02, --6.3762364305842567e-01, - --9.2887576435815231e-03, --1.1951128552785324e-01, --1.0250461106747191e+00, - --4.0964585066055473e-03, --4.4890257068240479e-02, --2.0438909052457618e-01, --1.3936830174299895e+00, - --2.1586596792093939e-03, --2.2025875441991007e-02, --8.1652002297032011e-02, --2.8319336963842484e-01, --1.7538272358004856e+00, - --1.2746635960566440e-03, --1.2517637421436372e-02, --4.2126661056278353e-02, --1.1643959506821934e-01, --3.5818332391233798e-01, --2.1094581189456711e+00, - --8.1474541067518772e-04, --7.8191948592848132e-03, --2.4926583586087684e-02, --6.1742968138351763e-02, --1.4946090168963472e-01, --4.3075322392303428e-01, --2.4624134168756902e+00, - --5.5209775370786412e-04, --5.2200471991657189e-03, --1.6089052377609530e-02, --3.7425681419423255e-02, --8.0546982549406398e-02, --1.8115804834921864e-01, --5.0171691909189797e-01, --2.8136548076232071e+00, - --3.9128793824960370e-04, --3.6618841232814174e-03, --1.1035161801399865e-02, --2.4666594289076287e-02, --4.9583337129966133e-02, --9.8615854013874446e-02, --2.1188037239220453e-01, --5.7156739043821692e-01, --3.1637332530088660e+00, - --2.8735643016907951e-04, --2.6695573111981587e-03, --7.9183459810541930e-03, --1.7226959931098500e-02, --3.3143532801926071e-02, --6.1336292629096574e-02, --1.1608378628726883e-01, --2.4187653415527396e-01, --6.4061721590836185e-01, --3.5129867600279674e+00, - --2.1721493894067231e-04, --2.0069781671564176e-03, --5.8844609317808515e-03, --1.2557163722062370e-02, --2.3442964495947752e-02, --4.1407443975499142e-02, --7.2716667236503454e-02, --1.3307161766708053e-01, --2.7132169184536603e-01, --7.0907305787933106e-01, --3.8616340724736649e+00, - --1.6817109578649129e-04, --1.5473951547754655e-03, --4.4974810464893881e-03, --9.4610329924351942e-03, --1.7283930706405961e-02, --2.9559730009439098e-02, --4.9442112335343846e-02, --8.3776873502377364e-02, --1.4967604380891888e-01, --3.0034073973394482e-01, --7.7707659704547827e-01, --4.2098229537930951e+00, - --1.3285112422394522e-04, --1.2184532717779003e-03, --3.5175460763987357e-03, --7.3192298938802294e-03, --1.3156204551711631e-02, --2.1979910262912194e-02, --3.5539199261286875e-02, --5.7262860746175065e-02, --9.4567972106943884e-02, --1.6597205907358650e-01, --3.2902436271893531e-01, --8.4472803037235644e-01, --4.5576567922379247e+00, - --1.0677051532153163e-04, --9.7673537956121715e-04, --2.8047035130905162e-03, --5.7863452615265383e-03, --1.0271991212320409e-02, --1.6861871858248067e-02, --2.6598537919710129e-02, --4.1376664665133671e-02, --6.4893819392576949e-02, --1.0513407568386457e-01, --1.8201754471424963e-01, --3.5743967052218845e-01, --9.1210013356197439e-01, --4.9052100831686554e+00, - --8.7094697700289907e-05, --7.9508506041566917e-04, --2.2733012351637931e-03, --4.6581908043545877e-03, --8.1884848066245946e-03, --1.3259878159210630e-02, --2.0529695833234090e-02, --3.1124587849906373e-02, --4.7080258317227223e-02, --7.2359729254659014e-02, --1.1551174822203321e-01, --1.9785739485404447e-01, --3.8563723720153753e-01, --9.7924699822770489e-01, --5.2525378564597904e+00, - --7.1971973356738328e-05, --6.5591018293086772e-04, --1.8688029521335360e-03, --3.8082522681357664e-03, --6.6418466281042482e-03, --1.0639998728226956e-02, --1.6236103714569908e-02, --2.4139319785883295e-02, --3.5556725155263598e-02, --5.2662456821142609e-02, --7.9683138190164524e-02, --1.2573086283348647e-01, --2.1352673639543437e-01, --4.1365582068530554e-01, --1.0462096435345716e+00, --5.5996816409205206e+00, - --6.0157751713864028e-05, --5.4746644811062611e-04, --1.5553047695134228e-03, --3.1550392621744732e-03, --5.4673236721629326e-03, --8.6825807128710752e-03, --1.3097190834872943e-02, --1.9178250667144705e-02, --2.7683910901192418e-02, --3.9899634109761398e-02, --5.8136504966100365e-02, --8.6883662217060162e-02, --1.3581575139831223e-01, --2.2905333261321234e-01, --4.4152558140292086e-01, --1.1130197274789173e+00, --5.9466733634026543e+00, - --5.0794420312448578e-05, --4.6170621773640794e-04, --1.3084833183252507e-03, --2.6443195308892354e-03, --4.5579862028594974e-03, --7.1870278683002940e-03, --1.0740382745867472e-02, --1.5537323926388621e-02, --2.2076429464216344e-02, --3.1163220551779554e-02, --4.4160347345260427e-02, --6.3514952723998944e-02, --9.3978027415576024e-02, --1.4578627595410401e-01, --2.4445935450252265e-01, --4.6927031735129865e-01, --1.1797020657274282e+00, --6.2935379710345059e+00, - --4.3277919315260391e-05, --3.9298739445280882e-04, --1.1114466483375923e-03, --2.2389800231047289e-03, --3.8421483972047852e-03, --6.0224924027372853e-03, --8.9311421506082060e-03, --1.2793160777901276e-02, --1.7948962822763075e-02, --2.4927310543940165e-02, --3.4580125512699934e-02, --4.8346514448169599e-02, --6.8809124818764583e-02, --1.0098037963805791e-01, --1.5565872642988648e-01, --2.5976268620395260e-01, --4.9690904387363471e-01, --1.2462763808947042e+00, --6.6402952389698946e+00, - --3.7174411695680151e-05, --3.3727361256959967e-04, --9.5220598931589691e-04, --1.9130023439191868e-03, --3.2704068497919785e-03, --5.1008140002185764e-03, --7.5159750816848189e-03, --1.0678728646993636e-02, --1.4828869329870386e-02, --2.0326907910754997e-02, --2.7730999693723259e-02, --3.7938863221481801e-02, --5.2465598937180315e-02, --7.4029002781432929e-02, --1.0790265636836738e-01, --1.6544654196799582e-01, --2.7497789260982952e-01, --5.2445712916632037e-01, --1.3127585425424602e+00, --6.9869610441640235e+00, - --3.2166842040867788e-05, --2.9162480110761377e-04, --8.2208747620481830e-04, --1.6477568405445066e-03, --2.8078932982466163e-03, --4.3609353023082676e-03, --6.3911093763231001e-03, --9.0188897735136529e-03, --1.2417705681881379e-02, --1.6841235117977776e-02, --2.2669436049467591e-02, --3.0489356427589372e-02, --4.1244123676420094e-02, --5.6524529739087392e-02, --7.9183283338783286e-02, --1.1475494147008623e-01, --1.7516088058624821e-01, --2.9011694259465026e-01, --5.5192712334451344e-01, --1.3791614624759412e+00, --7.3335482804929466e+00, - --2.8019843295654089e-05, --2.5386458600586381e-04, --7.1470725733645919e-04, --1.4296533581323221e-03, --2.4294808886354828e-03, --3.7595545194309024e-03, --5.4844259522608520e-03, --7.6949645183014854e-03, --1.0519463871581881e-02, --1.4141251029533179e-02, --1.8827351842783266e-02, --2.4976754519962643e-02, --3.3205073104201552e-02, --4.4500586966031465e-02, --6.0529576840651925e-02, --8.4279504321558132e-02, --1.2154577627214719e-01, --1.8481106643340806e-01, --3.0518975472436422e-01, --5.7932937262620343e-01, --1.4454957519529426e+00, --7.6800675277172985e+00, - --2.4556197481436369e-05, --2.2235829917535054e-04, --6.2529423221716106e-04, --1.2486121863817042e-03, --2.1167276412106277e-03, --3.2653206955846024e-03, --4.7446002331785709e-03, --6.6242729331964312e-03, --9.0011153155461852e-03, --1.2010670904906056e-02, --1.5845720204808240e-02, --2.0786287852321179e-02, --2.7250116489486158e-02, --3.5881167270224570e-02, --4.7712697055020063e-02, --6.4486336176649103e-02, --8.9324188200447296e-02, --1.2828242211551424e-01, --1.9440494090732141e-01, --3.2020461306466635e-01, --6.0667248048238998e-01, --1.5117702114042777e+00, --8.0265275482025125e+00, - --2.1640740746367700e-05, --1.9586183990594915e-04, --5.5023289869243698e-04, --1.0970453186667512e-03, --1.8558756781109594e-03, --2.8551188419531528e-03, --4.1343444111229559e-03, --5.7478275323392201e-03, --7.7698269511564128e-03, --1.0302555377321641e-02, --1.3488435579680333e-02, --1.7529407997941181e-02, --2.2718262218312437e-02, --2.9491308142289591e-02, --3.8520703646817998e-02, --5.0884561962763600e-02, --6.8399765431920445e-02, --9.4322981176746756e-02, --1.3497107785545637e-01, --2.0394913912522192e-01, --3.3516848709822544e-01, --6.3396365820803702e-01, --1.5779922003542592e+00, --8.3729356609937557e+00, - --1.9169165294738857e-05, --1.7341690959060381e-04, --4.8674882272794860e-04, --9.6916341495347468e-04, --1.6365107670811929e-03, --2.5116291174824014e-03, --3.6260726871284363e-03, --5.0226646046940366e-03, --6.7592490189239962e-03, --8.9142450184364740e-03, --1.1594990798431138e-02, --1.4950540396023263e-02, --1.9191795177796560e-02, --2.4624149200171776e-02, --3.1702349705590126e-02, --4.1126645813281459e-02, --5.4019921358462203e-02, --7.2274240995408578e-02, --9.9280778988712889e-02, --1.4161705848563130e-01, --2.1344930863198552e-01, --3.5008728019193586e-01, --6.6120899450419213e-01, --1.6441679203428579e+00, --8.7192980271703355e+00, - --1.7060103729412429e-05, --1.5427719531918205e-04, --4.3268846375971913e-04, --8.6049542853740670e-04, --1.4506454849728882e-03, --2.2216854156160404e-03, --3.1990462515439329e-03, --4.4169182602766767e-03, --5.9209655412539672e-03, --7.7722737066534342e-03, --1.0053160461087871e-02, --1.2875879108532372e-02, --1.6395944951371543e-02, --2.0833082259325012e-02, --2.6505177051190154e-02, --3.3885321912131047e-02, --4.3701781818749362e-02, --5.7122149398312110e-02, --7.6113621009166618e-02, --1.0420183683417455e-01, --1.4822494135029160e-01, --2.2291028337443097e-01, --3.6496602431965136e-01, --6.8841366499351586e-01, --1.7103026337879585e+00, --9.0656198700898774e+00, - --1.5249451785504861e-05, --1.3785557798099020e-04, --3.8636260970014607e-04, --7.6754995963726534e-04, --1.2920803825149380e-03, --1.9751484886119542e-03, --2.8374485210955072e-03, --3.9065710592738039e-03, --5.2189982236321856e-03, --6.8229598230646988e-03, --8.7825614497949490e-03, --1.1183840209587001e-02, --1.4143818760484188e-02, --1.7824354586168430e-02, --2.2453897178797380e-02, --2.8362744131381849e-02, --3.6042267052013369e-02, --4.6248691985025070e-02, --6.0194275089510793e-02, --7.9921307126875132e-02, --1.0908986364888736e-01, --1.5479868580528294e-01, --2.3233622291821240e-01, --3.7980903398008681e-01, --7.1558209666286710e-01, --1.7764008350738973e+00, --9.4119056472163081e+00, - --1.3686241758338792e-05, --1.2368585654299255e-04, --3.4643343541748077e-04, --6.8757282545071452e-04, --1.1559513401798024e-03, --1.7641178600236939e-03, --2.5290603597745778e-03, --3.4732597963022371e-03, --4.6261776257129905e-03, --6.0263553808839881e-03, --7.7244003321262512e-03, --9.7872847785515603e-03, --1.2304639819515696e-02, --1.5398154404818535e-02, --1.9235943168931048e-02, --2.4055110438053130e-02, --3.0198306955875963e-02, --3.8175134771415438e-02, --4.8769740567747279e-02, --6.3239010417439373e-02, --8.3700301617820050e-02, --1.1394810216051854e-01, --1.6134173131530621e-01, --2.4173072453388778e-01, --3.9462002885318520e-01, --7.4271809811403044e-01, --1.8424663855918781e+00, --9.7581591855076493e+00, - --1.2329605908502692e-05, --1.1139464528262253e-04, --3.1183195056731187e-04, --6.1837105887313872e-04, --1.0384039399233859e-03, --1.5823713965178472e-03, --2.2643311922201071e-03, --3.1027626565132576e-03, --4.1216901494838072e-03, --5.3522488275065472e-03, --6.8348789687289208e-03, --8.6224337209616850e-03, --1.0784643820011191e-02, --1.3414644891099829e-02, --1.6638717961937256e-02, --2.0631173051033354e-02, --2.5637717767847696e-02, --3.2013312890741670e-02, --4.0285754801689486e-02, --5.1267080577942499e-02, --6.6258780907825651e-02, --8.7453258547676604e-02, --1.1877939651873697e-01, --1.6785707810034656e-01, --2.5109691399137180e-01, --4.0940223229772399e-01, --7.6982496361262176e-01, --1.9085026212837679e+00, --1.0104383789070267e+01, - --1.1146516340279409e-05, --1.0068049876483163e-04, --2.8169692421035848e-04, --5.5818348065676566e-04, --9.3635594396615962e-04, --1.4249607005444589e-03, --2.0357167356121128e-03, --2.7839365667822031e-03, --3.6893848354318877e-03, --4.7774613181587400e-03, --6.0808371993912582e-03, --7.6417381281031257e-03, --9.5151693462274187e-03, --1.1773542129465880e-02, --1.4513431686296341e-02, --1.7865656800348573e-02, --2.2010677306724968e-02, --2.7202765786521688e-02, --3.3809160788921939e-02, --4.2375825836570589e-02, --5.3742665490886701e-02, --6.9255755792505938e-02, --9.1182528835401983e-02, --1.2358624930987525e-01, --1.7434735366756263e-01, --2.6043751954899613e-01, --4.2415845102393096e-01, --7.9690555686725828e-01, --1.9745124390006361e+00, --1.0450582325487625e+01, - --1.0110084927249801e-05, --9.1298237614653030e-05, --2.5532919004351141e-04, --5.0558438820798421e-04, --8.4732182937149742e-04, --1.2879149477141043e-03, --1.8371996286472290e-03, --2.5079581678990048e-03, --3.3165825757785062e-03, --4.2839790985859027e-03, --5.4368045138885540e-03, --6.8091680091390315e-03, --8.4449991107541419e-03, --1.0401387136950723e-02, --1.2753366927442385e-02, --1.5600905392247981e-02, --1.9079318717042791e-02, --2.3375182462505910e-02, --2.8751305327776241e-02, --3.5587179182954835e-02, --4.4446913966100433e-02, --5.6198264169487720e-02, --7.2231876357480559e-02, --9.4890199503035746e-02, --1.2837086961263722e-01, --1.8081486791233109e-01, --2.6975493259971417e-01, --4.3889113998126128e-01, --8.2396237898882119e-01, --2.0404983663858753e+00, --1.0796757295593762e+01, -}; - -static double POLY_SMALLX_W0[] = { - -1.0000000000000000e+00, - -6.5214515486254609e-01, -3.4785484513745385e-01, - -4.6791393457269104e-01, -3.6076157304813861e-01, -1.7132449237917036e-01, - -3.6268378337836199e-01, -3.1370664587788727e-01, -2.2238103445337448e-01, -1.0122853629037626e-01, - -2.9552422471475287e-01, -2.6926671930999635e-01, -2.1908636251598204e-01, -1.4945134915058059e-01, -6.6671344308688138e-02, - -2.4914704581340277e-01, -2.3349253653835481e-01, -2.0316742672306592e-01, -1.6007832854334622e-01, -1.0693932599531843e-01, -4.7175336386511828e-02, - -2.1526385346315779e-01, -2.0519846372129560e-01, -1.8553839747793782e-01, -1.5720316715819355e-01, -1.2151857068790319e-01, -8.0158087159760208e-02, -3.5119460331751860e-02, - -1.8945061045506850e-01, -1.8260341504492358e-01, -1.6915651939500254e-01, -1.4959598881657674e-01, -1.2462897125553388e-01, -9.5158511682492786e-02, -6.2253523938647894e-02, -2.7152459411754096e-02, - -1.6914238296314360e-01, -1.6427648374583273e-01, -1.5468467512626524e-01, -1.4064291467065065e-01, -1.2255520671147846e-01, -1.0094204410628717e-01, -7.6425730254889052e-02, -4.9714548894969797e-02, -2.1616013526483312e-02, - -1.5275338713072584e-01, -1.4917298647260374e-01, -1.4209610931838204e-01, -1.3168863844917664e-01, -1.1819453196151841e-01, -1.0193011981724044e-01, -8.3276741576704755e-02, -6.2672048334109068e-02, -4.0601429800386939e-02, -1.7614007139152118e-02, - -1.3925187285563198e-01, -1.3654149834601517e-01, -1.3117350478706238e-01, -1.2325237681051242e-01, -1.1293229608053922e-01, -1.0041414444288096e-01, -8.5941606217067729e-02, -6.9796468424520489e-02, -5.2293335152683286e-02, -3.3774901584814152e-02, -1.4627995298272200e-02, - -1.2793819534675216e-01, -1.2583745634682830e-01, -1.2167047292780339e-01, -1.1550566805372560e-01, -1.0744427011596563e-01, -9.7618652104113884e-02, -8.6190161531953274e-02, -7.3346481411080300e-02, -5.9298584915436783e-02, -4.4277438817419808e-02, -2.8531388628933663e-02, -1.2341229799987200e-02, - -1.1832141527926228e-01, -1.1666044348529658e-01, -1.1336181654631966e-01, -1.0847184052857659e-01, -1.0205916109442542e-01, -9.4213800355914146e-02, -8.5045894313485235e-02, -7.4684149765659749e-02, -6.3274046329574840e-02, -5.0975825297147809e-02, -3.7962383294362766e-02, -2.4417851092631910e-02, -1.0551372617343006e-02, - -1.1004701301647520e-01, -1.0871119225829413e-01, -1.0605576592284642e-01, -1.0211296757806076e-01, -9.6930657997929923e-02, -9.0571744393032838e-02, -8.3113417228901212e-02, -7.4646214234568783e-02, -6.5272923966999602e-02, -5.5107345675716748e-02, -4.4272934759004227e-02, -3.2901427782304378e-02, -2.1132112592771261e-02, -9.1242825930945171e-03, - -1.0285265289355884e-01, -1.0176238974840550e-01, -9.9593420586795267e-02, -9.6368737174644253e-02, -9.2122522237786122e-02, -8.6899787201082976e-02, -8.0755895229420213e-02, -7.3755974737705204e-02, -6.5974229882180491e-02, -5.7493156217619065e-02, -4.8402672830594053e-02, -3.8799192569627050e-02, -2.8784707883323369e-02, -1.8466468311090958e-02, -7.9681924961666050e-03, - -9.6540088514727798e-02, -9.5638720079274861e-02, -9.3844399080804566e-02, -9.1173878695763891e-02, -8.7652093004403811e-02, -8.3311924226946749e-02, -7.8193895787070311e-02, -7.2345794108848505e-02, -6.5822222776361849e-02, -5.8684093478535544e-02, -5.0998059262376175e-02, -4.2835898022226683e-02, -3.4273862913021431e-02, -2.5392065309262059e-02, -1.6274394730905670e-02, -7.0186100094700964e-03, - -9.0956740330259869e-02, -9.0203044370640736e-02, -8.8701897835693863e-02, -8.6465739747035752e-02, -8.3513099699845661e-02, -7.9868444339771846e-02, -7.5561974660031936e-02, -7.0629375814255727e-02, -6.5111521554076415e-02, -5.9054135827524494e-02, -5.2507414572678109e-02, -4.5525611523353271e-02, -3.8166593796387517e-02, -3.0491380638446131e-02, -2.2563721985494969e-02, -1.4450162748595036e-02, -6.2291405559086847e-03, - -8.5983275670394751e-02, -8.5346685739338624e-02, -8.4078218979661931e-02, -8.2187266704339706e-02, -7.9687828912071601e-02, -7.6598410645870668e-02, -7.2941885005653059e-02, -6.8745323835736449e-02, -6.4039797355015485e-02, -5.8860144245324819e-02, -5.3244713977759921e-02, -4.7235083490265978e-02, -4.0875750923644892e-02, -3.4213810770307232e-02, -2.7298621498568779e-02, -2.0181515297735472e-02, -1.2915947284065574e-02, -5.5657196642450455e-03, - -8.1525029280385783e-02, -8.0982493770597103e-02, -7.9901033243527819e-02, -7.8287844658210953e-02, -7.6153663548446396e-02, -7.3512692584743453e-02, -7.0382507066898956e-02, -6.6783937979140409e-02, -6.2740933392133061e-02, -5.8280399146997203e-02, -5.3432019910332321e-02, -4.8228061860758682e-02, -4.2703158504674432e-02, -3.6894081594024741e-02, -3.0839500545175053e-02, -2.4579739738232374e-02, -1.8156577709613236e-02, -1.1613444716468675e-02, -5.0028807496393457e-03, - -7.7505947978424805e-02, -7.7039818164247972e-02, -7.6110361900626242e-02, -7.4723169057968261e-02, -7.2886582395804062e-02, -7.0611647391286780e-02, -6.7912045815233898e-02, -6.4804013456601042e-02, -6.1306242492928938e-02, -5.7439769099391552e-02, -5.3227846983936823e-02, -4.8695807635072232e-02, -4.3870908185673269e-02, -3.8782167974472016e-02, -3.3460195282547844e-02, -2.7937006980023400e-02, -2.2245849194166958e-02, -1.6421058381907890e-02, -1.0498284531152813e-02, -4.5212770985331909e-03, - -7.3864234232172879e-02, -7.3460813453467527e-02, -7.2656175243804105e-02, -7.1454714265170985e-02, -6.9862992492594159e-02, -6.7889703376521948e-02, -6.5545624364908975e-02, -6.2843558045002579e-02, -5.9798262227586656e-02, -5.6426369358018383e-02, -5.2746295699174071e-02, -4.8778140792803244e-02, -4.4543577771965881e-02, -4.0065735180692265e-02, -3.5369071097592110e-02, -3.0479240699603467e-02, -2.5422959526113047e-02, -2.0227869569052644e-02, -1.4922443697357493e-02, -9.5362203017485027e-03, -4.1059986046490847e-03, - -7.0549157789354069e-02, -7.0197685473558216e-02, -6.9496491861572585e-02, -6.8449070269366655e-02, -6.7060638906293657e-02, -6.5338114879181439e-02, -6.3290079733203858e-02, -6.0926736701561970e-02, -5.8259859877595493e-02, -5.5302735563728056e-02, -5.2070096091704460e-02, -4.8578046448352036e-02, -4.4843984081970031e-02, -4.0886512310346221e-02, -3.6725347813808873e-02, -3.2381222812069822e-02, -2.7875782821281010e-02, -2.3231481902019211e-02, -1.8471481736814750e-02, -1.3619586755579985e-02, -8.7004813675248434e-03, -3.7454048031127776e-03, - -6.7518685849036461e-02, -6.7210613600678176e-02, -6.6595874768454882e-02, -6.5677274267781208e-02, -6.4459003467139064e-02, -6.2946621064394512e-02, -6.1147027724650478e-02, -5.9068434595546317e-02, -5.6720325843991233e-02, -5.4113415385856754e-02, -5.1259598007143019e-02, -4.8171895101712200e-02, -4.4864395277318128e-02, -4.1352190109678728e-02, -3.7651305357386068e-02, -3.3778627999106900e-02, -2.9751829552202756e-02, -2.5589286397130012e-02, -2.1309998754136500e-02, -1.6933514007836239e-02, -1.2479883770988685e-02, -7.9698982297246226e-03, -3.4303008681070483e-03, - -6.4737696812683918e-02, -6.4466164435950088e-02, -6.3924238584648185e-02, -6.3114192286254020e-02, -6.2039423159892665e-02, -6.0704439165893881e-02, -5.9114839698395635e-02, -5.7277292100403214e-02, -5.5199503699984165e-02, -5.2890189485193667e-02, -5.0359035553854473e-02, -4.7616658492490478e-02, -4.4674560856694280e-02, -4.1545082943464748e-02, -3.8241351065830709e-02, -3.4777222564770442e-02, -3.1167227832798090e-02, -2.7426509708356948e-02, -2.3570760839324380e-02, -1.9616160457355529e-02, -1.5579315722943849e-02, -1.1477234579234540e-02, -7.3275539012762625e-03, -3.1533460523058385e-03, - -6.2176616655347260e-02, -6.1936067420683243e-02, -6.1455899590316665e-02, -6.0737970841770218e-02, -5.9785058704265460e-02, -5.8600849813222444e-02, -5.7189925647728380e-02, -5.5557744806212520e-02, -5.3710621888996245e-02, -5.1655703069581137e-02, -4.9400938449466317e-02, -4.6955051303948434e-02, -4.4327504338803274e-02, -4.1528463090147696e-02, -3.8568756612587678e-02, -3.5459835615146151e-02, -3.2213728223578014e-02, -2.8842993580535197e-02, -2.5360673570012392e-02, -2.1780243170124794e-02, -1.8115560713489392e-02, -1.4380822761485574e-02, -1.0590548383650969e-02, -6.7597991957454012e-03, -2.9086225531551411e-03, - -5.9810365745291860e-02, -5.9596260171248160e-02, -5.9168815466042968e-02, -5.8529561771813871e-02, -5.7680787452526826e-02, -5.6625530902368597e-02, -5.5367569669302653e-02, -5.3911406932757262e-02, -5.2262255383906990e-02, -5.0426018566342379e-02, -4.8409269744074897e-02, -4.6219228372784790e-02, -4.3863734259000406e-02, -4.1351219500560268e-02, -3.8690678310423977e-02, -3.5891634835097233e-02, -3.2964109089718800e-02, -2.9918581147143946e-02, -2.6765953746504013e-02, -2.3517513553984463e-02, -2.0184891507980793e-02, -1.6780023396300737e-02, -1.3315114982340961e-02, -9.8026345794627514e-03, -6.2555239629732773e-03, -2.6913169500471113e-03, - -5.7617536707147025e-02, -5.7426137054112113e-02, -5.7043973558794599e-02, -5.6472315730625965e-02, -5.5713062560589985e-02, -5.4768736213057986e-02, -5.3642473647553611e-02, -5.2338016198298747e-02, -5.0859697146188147e-02, -4.9212427324528886e-02, -4.7401678806444990e-02, -4.5433466728276715e-02, -4.3314329309597013e-02, -4.1051306136644976e-02, -3.8651914782102517e-02, -3.6124125840383554e-02, -3.3476336464372647e-02, -3.0717342497870677e-02, -2.7856309310595871e-02, -2.4902741467208774e-02, -2.1866451422853084e-02, -1.8757527621469379e-02, -1.5586303035924131e-02, -1.2363328128847644e-02, -9.0993694555093971e-03, -5.8056110152399851e-03, -2.4974818357615860e-03, - -5.5579746306514397e-02, -5.5407952503245123e-02, -5.5064895901762424e-02, -5.4551636870889424e-02, -5.3869761865714488e-02, -5.3021378524010766e-02, -5.2009109151741402e-02, -5.0836082617798484e-02, -4.9505924683047577e-02, -4.8022746793600260e-02, -4.6391133373001894e-02, -4.4616127652692281e-02, -4.2703216084667088e-02, -4.0658311384744517e-02, -3.8487734259247661e-02, -3.6198193872315189e-02, -3.3796767115611762e-02, -3.1290876747310445e-02, -2.8688268473822741e-02, -2.5996987058391954e-02, -2.3225351562565315e-02, -2.0381929882402571e-02, -1.7475512911400946e-02, -1.4515089278021472e-02, -1.1509824340383383e-02, -8.4690631633078869e-03, -5.4025222460153382e-03, -2.3238553757732156e-03, - -5.3681119863334847e-02, -5.3526343304058255e-02, -5.3217236446579011e-02, -5.2754690526370836e-02, -5.2140039183669822e-02, -5.1375054618285725e-02, -5.0461942479953129e-02, -4.9403335508962393e-02, -4.8202285945417749e-02, -4.6862256729026344e-02, -4.5387111514819806e-02, -4.3781103533640252e-02, -4.2048863329582124e-02, -4.0195385409867800e-02, -3.8226013845858435e-02, -3.6146426867087272e-02, -3.3962620493416008e-02, -3.1680891253809330e-02, -2.9307818044160491e-02, -2.6850243181981870e-02, -2.4315252724963952e-02, -2.1710156140146236e-02, -1.9042465461893407e-02, -1.6319874234970964e-02, -1.3550237112988812e-02, -1.0741553532878773e-02, -7.9019738499986752e-03, -5.0399816126502428e-03, -2.1677232496274501e-03, - -5.1907877631220636e-02, -5.1767943174910187e-02, -5.1488451500980935e-02, -5.1070156069855627e-02, -5.0514184532509374e-02, -4.9822035690550180e-02, -4.8995575455756835e-02, -4.8037031819971182e-02, -4.6948988848912201e-02, -4.5734379716114486e-02, -4.4396478795787113e-02, -4.2938892835935639e-02, -4.1365551235584753e-02, -3.9680695452380801e-02, -3.7888867569243444e-02, -3.5994898051084502e-02, -3.4003892724946423e-02, -3.1921219019296329e-02, -2.9752491500788944e-02, -2.7503556749924791e-02, -2.5180477621521247e-02, -2.2789516943997820e-02, -2.0337120729457286e-02, -1.7829901014207720e-02, -1.5274618596784799e-02, -1.2678166476815959e-02, -1.0047557182287984e-02, -7.3899311633454558e-03, -4.7127299269535683e-03, -2.0268119688737585e-03, - -5.0248000375256278e-02, -5.0121069569043289e-02, -4.9867528594952394e-02, -4.9488017919699291e-02, -4.8983496220517835e-02, -4.8355237963477675e-02, -4.7604830184101235e-02, -4.6734168478415522e-02, -4.5745452214570180e-02, -4.4641178977124413e-02, -4.3424138258047418e-02, -4.2097404410385099e-02, -4.0664328882417444e-02, -3.9128531751963083e-02, -3.7493892582280031e-02, -3.5764540622768140e-02, -3.3944844379410546e-02, -3.2039400581624682e-02, -3.0053022573989872e-02, -2.7990728163314639e-02, -2.5857726954024697e-02, -2.3659407208682794e-02, -2.1401322277669967e-02, -1.9089176658573199e-02, -1.6728811790177316e-02, -1.4326191823806518e-02, -1.1887390117010501e-02, -9.4185794284203875e-03, -6.9260419018309606e-03, -4.4163334569309052e-03, -1.8992056795136905e-03, -}; - -static double POLY_SMALLX_W1[] = { - --3.3333333333333331e-01, - --1.2271362192859778e-01, --2.1061971140473557e-01, - --5.6487691723447885e-02, --1.4907718645889767e-01, --1.2776845515098778e-01, - --3.1384430571429409e-02, --8.9804624256712817e-02, --1.2931437096375242e-01, --8.2829907541438680e-02, - --1.9686757690986864e-02, --5.6173759018728280e-02, --9.7115272681211257e-02, --1.0297926219357020e-01, --5.7378281748836732e-02, - --1.3404459326117429e-02, --3.7140259226780728e-02, --6.9798025993402457e-02, --8.9903208869919593e-02, --8.1202949733650345e-02, --4.1884430183462780e-02, - --9.6762784934135981e-03, --2.5810077192692869e-02, --5.0559277860857933e-02, --7.1997207281479375e-02, --7.8739057440032886e-02, --6.4711830138776669e-02, --3.1839604926079998e-02, - --7.2956931243810877e-03, --1.8697575943681034e-02, --3.7385544074891822e-02, --5.6452682904581976e-02, --6.8429140245654982e-02, --6.7705342645285799e-02, --5.2380981359025407e-02, --2.4986373035831237e-02, - --5.6884471222090364e-03, --1.4017609368068548e-02, --2.8279396473125228e-02, --4.4297481709585342e-02, --5.7192383961753759e-02, --6.2644131890598725e-02, --5.8019794346925377e-02, --4.3080183147849817e-02, --2.0113905313217502e-02, - --4.5548069078836916e-03, --1.0812068870036251e-02, --2.1858322694621932e-02, --3.5065901484532154e-02, --4.7201253922888042e-02, --5.5107972224754838e-02, --5.6377251364257981e-02, --4.9866349375738916e-02, --3.5958202071776788e-02, --1.6531204416842745e-02, - --3.7265960577018311e-03, --8.5403678824716809e-03, --1.7229332137015666e-02, --2.8080687367955298e-02, --3.8907666134333468e-02, --4.7433694841593890e-02, --5.1693920888210537e-02, --5.0384549968286702e-02, --4.3099530033836778e-02, --3.0414471142145506e-02, --1.3822516879781982e-02, - --3.1038096899801901e-03, --6.8830915722212487e-03, --1.3819746842434521e-02, --2.2762002213180321e-02, --3.2198834723663874e-02, --4.0484183390368120e-02, --4.6081931636853396e-02, --4.7795785285076720e-02, --4.4950377862156901e-02, --3.7497135400073503e-02, --2.6030178540522940e-02, --1.1726256176801588e-02, - --2.6240792114390053e-03, --5.6436186987320449e-03, --1.1257772310878891e-02, --1.8670533124689720e-02, --2.6815751926887902e-02, --3.4492520092913835e-02, --4.0518024622316566e-02, --4.3878709377426037e-02, --4.3860783492389178e-02, --4.0143708158048838e-02, --3.2844993055811733e-02, --2.2511371641957784e-02, --1.0071467619841788e-02, - --2.2469308790401127e-03, --4.6964849046452917e-03, --9.2974560817277799e-03, --1.5486275275472907e-02, --2.2495801468911308e-02, --2.9439624856328239e-02, --3.5409663026430928e-02, --3.9576455854167823e-02, --4.1281268726971909e-02, --4.0109999958463663e-02, --3.5940867319080382e-02, --2.8960749795930670e-02, --1.9649015970703121e-02, --8.7427392154592037e-03, - --1.9452005169610048e-03, --3.9590659703587971e-03, --7.7727242996177151e-03, --1.2978556297161697e-02, --1.9014501003127515e-02, --2.5218029951309142e-02, --3.0889870150948288e-02, --3.5361429299482924e-02, --3.8059523861408914e-02, --3.8562264536316726e-02, --3.6640791404117634e-02, --3.2282899099728132e-02, --2.5696361141300823e-02, --1.7292174284832689e-02, --7.6599415166613213e-03, - --1.7001230829367258e-03, --3.3754187760707522e-03, --6.5691417015674332e-03, --1.0980813193163734e-02, --1.6191752239187309e-02, --2.1700508243780385e-02, --2.6965355395781234e-02, --3.1450294276355116e-02, --3.4670712171327708e-02, --3.6234880948403915e-02, --3.5877818286314068e-02, --3.3484676556934885e-02, --2.9101705514392662e-02, --2.2933920020103322e-02, --1.5330145136012663e-02, --6.7660677910014247e-03, - --1.4984074950259089e-03, --2.9067246676076157e-03, --5.6063199913378228e-03, --9.3719000074020762e-03, --1.3886833612390828e-02, --1.8766944700796127e-02, --2.3589413509197684e-02, --2.7924639812563028e-02, --3.1368700683786291e-02, --3.3573990726416987e-02, --3.4275766919362793e-02, --3.3312623741992758e-02, --3.0639375470369250e-02, --2.6331392475133136e-02, --2.0580114466852976e-02, --1.3680500642828962e-02, --6.0196844102690869e-03, - --1.3304316837717016e-03, --2.5254539216072332e-03, --4.8267625926033710e-03, --8.0628400015049003e-03, --1.1990899100116491e-02, --1.6313190281052339e-02, --2.0697019672680061e-02, --2.4797149597584039e-02, --2.8279093434533591e-02, --3.0841757376119491e-02, --3.2237924483929564e-02, --3.2291219224453237e-02, --3.0908424053730399e-02, --2.8086328935576100e-02, --2.3912663421741687e-02, --1.8561091188511476e-02, --1.2280982655562224e-02, --5.3901017082554287e-03, - --1.1890941070327255e-03, --2.2116988826134500e-03, --4.1886553631745567e-03, --6.9875756372839480e-03, --1.0419927528137743e-02, --1.4252420410437240e-02, --1.8221106397652641e-02, --2.2047354808442856e-02, --2.5454745823222515e-02, --2.8185874148949006e-02, --3.0018058614902164e-02, --3.0777018638139111e-02, --3.0347699599460185e-02, --2.8681599315174507e-02, --2.5800157550483593e-02, --2.1794010982877157e-02, --1.6818196700600894e-02, --1.1083936470966001e-02, --4.8542023537830386e-03, - --1.0690629147509234e-03, --1.9508097838309760e-03, --3.6611187853273588e-03, --6.0965216267657952e-03, --9.1089122140064586e-03, --1.2513632207604274e-02, --1.6099559879687413e-02, --1.9640657574944317e-02, --2.2908354254861273e-02, --2.5684094401597250e-02, --2.7771375416823764e-02, --2.9006623070525431e-02, --2.9268317072484000e-02, --2.8483873130656211e-02, --2.6633909001728261e-02, --2.3753664147307559e-02, --1.9931501267395593e-02, --1.5304606185569621e-02, --1.0052431646823436e-02, --4.3943087506434211e-03, - --9.6627314278892426e-04, --1.7318347083541976e-03, --3.2210239526491015e-03, --5.3520511073680780e-03, --8.0073246286096484e-03, --1.1039282585195927e-02, --1.4277715337011516e-02, --1.7538220345659664e-02, --2.0631374387745500e-02, --2.3372173185105094e-02, --2.5589275254414505e-02, --2.7133596260340120e-02, --2.7885831872629167e-02, --2.7762539538660241e-02, --2.6720480163454536e-02, --2.4759006126101473e-02, --2.1920378758193571e-02, --1.8288004573812425e-02, --1.3982709537162180e-02, --9.1575193277493756e-03, --3.9967185403280816e-03, - --8.7758269425313210e-04, --1.5464683528524546e-03, --2.8508202714467739e-03, --4.7253106993737966e-03, --7.0756580127189356e-03, --9.7828924188553788e-03, --1.2708741997005996e-02, --1.5701898033920712e-02, --1.8604879236247839e-02, --2.1261187557625936e-02, --2.3522435269239354e-02, --2.5255124114469417e-02, --2.6346772869184864e-02, --2.6711118691921380e-02, --2.6292159006198620e-02, --2.5066852499734976e-02, --2.3046357966386773e-02, --2.0275756003799422e-02, --1.6832270733800399e-02, --1.2822101353378577e-02, --8.3762659163262396e-03, --3.6506796345923557e-03, - --8.0053237561891213e-04, --1.3883300247785086e-03, --2.5370292953011361e-03, --4.1939521779308740e-03, --6.2828211065206491e-03, --8.7069202945531735e-03, --1.1353106382478750e-02, --1.4096503966598999e-02, --1.6805693484973475e-02, --1.9348178723997807e-02, --2.1595909708747425e-02, --2.3430634422247840e-02, --2.4748859759267428e-02, --2.5466218075784461e-02, --2.5521059996814338e-02, --2.4877125808989646e-02, --2.3525185527977711e-02, --2.1483580167976052e-02, --1.8797642603314672e-02, --1.5538026278976966e-02, --1.1798038198100505e-02, --7.6903245153657745e-03, --3.3476604370182329e-03, - --7.3317556916507529e-04, --1.2524590747887223e-03, --2.2691845462950136e-03, --3.7405007205857576e-03, --5.6041788910352087e-03, --7.7809841253016748e-03, --1.0177696039521220e-02, --1.2690665256319447e-02, --1.5209771470394179e-02, --1.7622633889750192e-02, --1.9818915283735725e-02, --2.1694557310112852e-02, --2.3155787346856936e-02, --2.4122745624809844e-02, --2.4532595723585893e-02, --2.4342000921887333e-02, --2.3528872763375518e-02, --2.2093325643166399e-02, --2.0057801314458116e-02, --1.7466359276473199e-02, --1.4383164083589122e-02, --1.0890252413042244e-02, --7.0848839825290218e-03, --3.0808220625546364e-03, - --6.7395540337246787e-04, --1.1349566358644543e-03, --2.0390746801447687e-03, --3.3511690623813806e-03, --5.0200781398304032e-03, --6.9804175588084787e-03, --9.1548797431910186e-03, --1.1456954442290054e-02, --1.3793975716853965e-02, --1.6070389378533476e-02, --1.8191127216247032e-02, --2.0064970609393468e-02, --2.1607786472664380e-02, --2.2745522888648222e-02, --2.3416860109892888e-02, --2.3575424563802901e-02, --2.3191488659954042e-02, --2.2253097062672412e-02, --2.0766580060411256e-02, --1.8756436145074561e-02, --1.6264588577291961e-02, --1.3349045851497947e-02, --1.0082036571136040e-02, --6.5478866197224098e-03, --2.8446311636533511e-03, - --6.2161488689990480e-04, --1.0327275086083386e-03, --1.8401960580889394e-03, --3.0149869640499873e-03, --4.5147339695371389e-03, --6.2851163121741835e-03, --8.2616265380855095e-03, --1.0371671052150202e-02, --1.2536935793770810e-02, --1.4675940887304666e-02, --1.6706702024265049e-02, --1.8549412886245953e-02, --2.0129062224194316e-02, --2.1377901293589997e-02, --2.2237682139585283e-02, --2.2661594577637559e-02, --2.2615839388568829e-02, --2.2080786934452167e-02, --2.1051683736156294e-02, --1.9538884132735745e-02, --1.7567599591891560e-02, --1.5177174446041301e-02, --1.2419915194091842e-02, --9.3595332664645377e-03, --6.0694393571820810e-03, --2.6345721695611437e-03, - --5.7513028408902322e-04, --9.4329168430796887e-04, --1.6673519036875177e-03, --2.7231558362285969e-03, --4.0753849099907985e-03, --5.6786233722776929e-03, --7.4787299505662741e-03, --9.4144739152637359e-03, --1.1419386669380317e-02, --1.3423773547435855e-02, --1.5356825713614353e-02, --1.7148769050359263e-02, --1.8732985812784094e-02, --2.0048045624828675e-02, --2.1039585086268936e-02, --2.1661979765378692e-02, --2.1879758536315162e-02, --2.1668717899778190e-02, --2.1016702873908635e-02, --1.9924031000705781e-02, --1.8403546708975267e-02, --1.6480304475441670e-02, --1.4190890952391386e-02, --1.1582409919015752e-02, --8.7111810553797079e-03, --5.6413659566756039e-03, --2.4469308282843898e-03, - --5.3366111684094713e-04, --8.6464500025246356e-04, --1.5163554162466518e-03, --2.4685657231938683e-03, --3.6916481016212623e-03, --5.1474059282214536e-03, --6.7901472727191041e-03, --8.5679696755271186e-03, --1.0424220488828342e-02, --1.2299092180139715e-02, --1.4131308241160878e-02, --1.5859852820091818e-02, --1.7425695972749667e-02, --1.8773466540719552e-02, --1.9853026110371076e-02, --2.0620900244837929e-02, --2.1041527136180304e-02, --2.1088288887562652e-02, --2.0744296665855217e-02, --2.0002907798798691e-02, --1.8867960345377299e-02, --1.7353718559221982e-02, --1.5484530854094966e-02, --1.3294210470928623e-02, --1.0825159460360188e-02, --8.1272796169722730e-03, --5.2568631355084626e-03, --2.2786295689508269e-03, - --4.9651222051138092e-04, --7.9515492910924588e-04, --1.3838075161188327e-03, --2.2454304965243265e-03, --3.3550242159053603e-03, --4.6802840672847696e-03, --6.1824474473191234e-03, --7.8173104864695114e-03, --9.5363881834857386e-03, --1.1288187853302170e-02, --1.3019562855678271e-02, --1.4677111485834683e-02, --1.6208584731990053e-02, --1.7564266368590393e-02, --1.8698289564294306e-02, --1.9569855822093415e-02, --2.0144324592970581e-02, --2.0394145249041540e-02, --2.0299607180963412e-02, --1.9849388492826435e-02, --1.9040888986250282e-02, --1.7880338725651895e-02, --1.6382679334875805e-02, --1.4571221214845644e-02, --1.2477086244340073e-02, --1.0138453615874508e-02, --7.5996463863333523e-03, --4.9102340771396448e-03, --2.1271009877085771e-03, - --4.6310464738128133e-04, --7.3348180776671226e-04, --1.2669287870492598e-03, --2.0490099239445147e-03, --3.0585149395456822e-03, --4.2679787427113616e-03, --5.6443547331045977e-03, --7.1498252733619401e-03, --8.7427296744303148e-03, --1.0378587186787830e-02, --1.2011190184133108e-02, --1.3593741021053611e-02, --1.5080004983478243e-02, --1.6425451356138845e-02, --1.7588354914387684e-02, --1.8530831101716622e-02, --1.9219779756140722e-02, --1.9627714459533419e-02, --1.9733457350653339e-02, --1.9522682498344823e-02, --1.8988294598248755e-02, --1.8130633747778603e-02, --1.6957501279801657e-02, --1.5484006012953288e-02, --1.3732234769856470e-02, --1.1730755802916937e-02, --9.5139701834677914e-03, --7.1213437578314283e-03, --4.5966801393834151e-03, --1.9901896994310832e-03, - --4.3295313883927794e-04, --6.7851870107199454e-04, --1.1634312017740312e-03, --1.8753961641719409e-03, --2.7963255554749196e-03, --3.9027531947284874e-03, --5.1663738309140816e-03, --6.5546936397432127e-03, --8.0317773547678734e-03, --9.5590750512080276e-03, --1.1096309789162002e-02, --1.2602405937747242e-02, --1.4036437074665549e-02, --1.5358571907751601e-02, --1.6530996706426423e-02, --1.7518793260717383e-02, --1.8290752391624653e-02, --1.8820104496316398e-02, --1.9085150491865859e-02, --1.9069778779481357e-02, --1.8763856436510597e-02, --1.8163485698059839e-02, --1.7271119851178813e-02, --1.6095535868708110e-02, --1.4651664402953265e-02, --1.2960281132221278e-02, --1.1047567099186447e-02, --8.9445508736011696e-03, --6.6864610473804766e-03, --4.3121367372060491e-03, --1.8660755178749769e-03, -}; - -static double POLY_LARGEX_RT[] = { - -5.0000000000000000e-01, - -2.7525512860841095e-01, -2.7247448713915889e+00, - -1.9016350919348812e-01, -1.7844927485432516e+00, -5.5253437422632601e+00, - -1.4530352150331710e-01, -1.3390972881263614e+00, -3.9269635013582871e+00, -8.5886356890120350e+00, - -1.1758132021177814e-01, -1.0745620124369040e+00, -3.0859374437175502e+00, -6.4147297336620301e+00, -1.1807189489971737e+01, - -9.8747014068481187e-02, -8.9830283456961768e-01, -2.5525898026681713e+00, -5.1961525300544658e+00, -9.1242480375311796e+00, -1.5129959781108086e+01, - -8.5115442997594035e-02, -7.7213792004277704e-01, -2.1805918884504591e+00, -4.3897928867310139e+00, -7.5540913261017844e+00, -1.1989993039823879e+01, -1.8528277495852493e+01, - -7.4791882596818265e-02, -6.7724908764928915e-01, -1.9051136350314284e+00, -3.8094763614849070e+00, -6.4831454286271706e+00, -1.0093323675221344e+01, -1.4972627088426393e+01, -2.1984272840962650e+01, - -6.6702230958194400e-02, -6.0323635708174872e-01, -1.6923950797931788e+00, -3.3691762702432690e+00, -5.6944233429577551e+00, -8.7697567302686021e+00, -1.2771825354869193e+01, -1.8046505467728981e+01, -2.5485979166099078e+01, - -6.0192063149587915e-02, -5.4386750029464603e-01, -1.5229441054044437e+00, -3.0225133764515739e+00, -5.0849077500985240e+00, -7.7774392315254453e+00, -1.1208130204348663e+01, -1.5561163332189350e+01, -2.1193892096301543e+01, -2.9024950340236227e+01, - -5.4839869578818493e-02, -4.9517412335035643e-01, -1.3846557400845998e+00, -2.7419199401067025e+00, -4.5977377004857116e+00, -6.9993974695288363e+00, -1.0018908275957234e+01, -1.3769305866101691e+01, -1.8441119680978193e+01, -2.4401961242387042e+01, -3.2594980091440817e+01, - -5.0361889117293952e-02, -4.5450668156378027e-01, -1.2695899401039614e+00, -2.5098480972321280e+00, -4.1984156448784136e+00, -6.3699753880306353e+00, -9.0754342309612035e+00, -1.2390447963809471e+01, -1.6432195087675314e+01, -2.1396755936166109e+01, -2.7661108779846089e+01, -3.6191360360615604e+01, - -4.6560083245024773e-02, -4.2002740640121355e-01, -1.1723107732777798e+00, -2.3145408643494343e+00, -3.8645850382281592e+00, -5.8487348113063433e+00, -8.3045534899859010e+00, -1.1285750993517638e+01, -1.4870960377525401e+01, -1.9180919485610456e+01, -2.4416692333056517e+01, -3.0963938274746795e+01, -3.9810426068749337e+01, - -4.3292035739773548e-02, -3.9042092604203149e-01, -1.0889658675692704e+00, -2.1477994705822314e+00, -3.5810282499917712e+00, -5.4091123306164599e+00, -7.6606911156100850e+00, -1.0375563009770053e+01, -1.3609711429390236e+01, -1.7444294475704190e+01, -2.2003196766914922e+01, -2.7492041504843851e+01, -3.4304620509373080e+01, -4.3449262307852045e+01, - -4.0452704304575260e-02, -3.6472064505140778e-01, -1.0167460688574956e+00, -2.0037189531339226e+00, -3.3369832057345099e+00, -5.0328052776251155e+00, -7.1135937697298752e+00, -9.6098172843044445e+00, -1.2563082369948498e+01, -1.6031284108073976e+01, -2.0097785334755926e+01, -2.4889312475156551e+01, -3.0615717400899491e+01, -3.7678471784205300e+01, -4.7105508618218913e+01, - -3.7962914575313457e-02, -3.4220015601094766e-01, -9.5355315539086549e-01, -1.8779315076960743e+00, -3.1246010507021444e+00, -4.7067267076675874e+00, -6.6422151797414442e+00, -8.9550013377233899e+00, -1.1677033673975957e+01, -1.4851431341801250e+01, -1.8537743178606693e+01, -2.2821300693525210e+01, -2.7831438211328678e+01, -3.3781970488226165e+01, -4.1081666525491201e+01, -5.0777223877537082e+01, - -3.5761858556337386e-02, -3.2230289701540760e-01, -8.9778743824424956e-01, -1.7671330095048279e+00, -2.9380104369247211e+00, -4.4212366485835117e+00, -6.2313736025080120e+00, -8.3876207781715131e+00, -1.0915150152476127e+01, -1.3847145110793951e+01, -1.7228024947684798e+01, -2.1118801755252182e+01, -2.5606595795917325e+01, -3.0823164238528481e+01, -3.6986065260934993e+01, -4.4511035627908562e+01, -5.4462790440994993e+01, - -3.3802060596144767e-02, -3.0459519206802305e-01, -8.4820747882451009e-01, -1.6687755533298347e+00, -2.7727245286391229e+00, -4.1690582475017761e+00, -5.8697952945278802e+00, -7.8906059174609409e+00, -1.0251740616401369e+01, -1.2979403028335362e+01, -1.6107833621211359e+01, -1.9682594096569808e+01, -2.3766014733151867e+01, -2.8446863416187917e+01, -3.3859169865578401e+01, -4.0224050469543094e+01, -4.7963921373889526e+01, -5.8160844506183068e+01, - -3.2045913128252994e-02, -2.8873407234686432e-01, -8.0383479939549507e-01, -1.5808614575096895e+00, -2.6252513972914890e+00, -3.9445843839317147e+00, -5.5489066368145510e+00, -7.4511963747374166e+00, -9.6680282675023470e+00, -1.2220529929386148e+01, -1.5135786084744241e+01, -1.8448961406463173e+01, -2.2206639606535553e+01, -2.6472355727146923e+01, -3.1336411796150887e+01, -3.6934985280054455e+01, -4.3492591618441629e+01, -5.1438070769382129e+01, -6.1870224479037041e+01, - -3.0463239279482524e-02, -2.7444471579285035e-01, -7.6388755844391321e-01, -1.5018014976681044e+00, -2.4928301451213657e+00, -3.7434180412162936e+00, -5.2620558537883513e+00, -7.0596277357415609e+00, -9.1498983120306487e+00, -1.1550198286442804e+01, -1.4282403685210403e+01, -1.7374366975199077e+01, -2.0862075185437845e+01, -2.4793039892463458e+01, -2.9231910157093427e+01, -3.4270428925039575e+01, -4.0046815790245603e+01, -4.6788846392124967e+01, -5.4931555621020550e+01, -6.5589931990639727e+01, - -2.9029543936387635e-02, -2.6150430708215294e-01, -7.2773338834365031e-01, -1.4303150459330356e+00, -2.3732474728319004e+00, -3.5620583926357074e+00, -5.0039935628186738e+00, -6.7082806310126752e+00, -8.6864934825800209e+00, -1.0953055650413523e+01, -1.3525943011373357e+01, -1.6427682387916022e+01, -1.9686806658322944e+01, -2.3340045388239311e+01, -2.7435762818520232e+01, -3.2039647947988584e+01, -3.7244806615266050e+01, -4.3191409701011828e+01, -5.0110370364086812e+01, -5.8442711638286255e+01, -6.9319101991400871e+01, - -2.7724736591276774e-02, -2.4973028108823533e-01, -6.9485521795227390e-01, -1.3653582776868292e+00, -2.2647072589375217e+00, -3.3976808657520632e+00, -4.7705156762734964e+00, -6.3911097478094518e+00, -8.2693001309060623e+00, -1.0417240214581929e+01, -1.2849916314252928e+01, -1.5585864757495914e+01, -1.8648187517474806e+01, -2.2066029202676830e+01, -2.5876798119301597e+01, -3.0129649964964479e+01, -3.4891252115132360e+01, -4.0256006929107102e+01, -4.6365957352938530e+01, -5.3455044504540616e+01, -6.1970091334807094e+01, -7.3056979479728611e+01, - -2.6532183876098379e-02, -2.3897161999933406e-01, -6.6482608325629022e-01, -1.3060716158039978e+00, -2.1657359795353486e+00, -3.2479796092961242e+00, -4.5582116475947760e+00, -6.1032492614598546e+00, -7.8915323621309739e+00, -9.9334115718826261e+00, -1.2241535951273148e+01, -1.4831380588625729e+01, -1.7721976213997483e+01, -2.0936940207605186e+01, -2.4505973901846374e+01, -2.8467112454527676e+01, -3.2870252361043640e+01, -3.7782987405363052e+01, -4.3300959201161334e+01, -4.9568012842125619e+01, -5.6821018665012517e+01, -6.5512427112270117e+01, -7.6802901160312700e+01, - -2.5437996585689359e-02, -2.2910231649262433e-01, -6.3729027873266875e-01, -1.2517406323627465e+00, -2.0751129098523808e+00, -3.1110524551477132e+00, -4.3642830769353065e+00, -5.8407332713236082e+00, -7.5477046800234540e+00, -9.4940953300264876e+00, -1.1690695926056073e+01, -1.4150586187285759e+01, -1.6889671928527108e+01, -1.9927425875242463e+01, -2.3287932824879917e+01, -2.7001406056472355e+01, -3.1106464709046566e+01, -3.5653703516328214e+01, -4.0711598185543110e+01, -4.6376979557540132e+01, -5.2795432527283630e+01, -6.0206666963057224e+01, -6.9068601975304375e+01, -8.0556280819950402e+01, - -2.4430486164134554e-02, -2.2001639865187669e-01, -6.1194905886035600e-01, -1.2017665377409916e+00, -1.9918178052911781e+00, -2.9853154656388092e+00, -4.1864105010442785e+00, -5.6002933990827337e+00, -7.2333279637322212e+00, -9.0932267983089190e+00, -1.1189281321712450e+01, -1.3532664930275971e+01, -1.6136836705389790e+01, -1.9018086906205195e+01, -2.2196288008884540e+01, -2.5695953089717140e+01, -2.9547770386068311e+01, -3.3790907096465993e+01, -3.8476619956375998e+01, -4.3674228042342541e+01, -4.9481707240111525e+01, -5.6046326151559533e+01, -6.3610552160222085e+01, -7.2637626045451725e+01, -8.4316597544701708e+01, - -2.3499745451748166e-02, -2.1162409772850768e-01, -5.8854965565640838e-01, -1.1556436128826397e+00, -1.9149911321201440e+00, -2.8694384848332137e+00, -4.0226539114050963e+00, -5.3792094651444282e+00, -6.9446884907059312e+00, -8.7258252848297229e+00, -1.0730686164960115e+01, -1.2968905056512702e+01, -1.5451992498719477e+01, -1.8193745832982035e+01, -2.1210802311794055e+01, -2.4523399621789363e+01, -2.8156446757738671e+01, -3.2141075953841757e+01, -3.6516971983705098e+01, -4.1336022358465094e+01, -4.6668355740523516e+01, -5.2613053664164717e+01, -5.9319017574105793e+01, -6.7031396926394294e+01, -7.6218617538242384e+01, -8.8083386135303101e+01, - -2.2637321764490403e-02, -2.0384886358910115e-01, -5.6687674698997592e-01, -1.1129417449108705e+00, -1.8439034531225937e+00, -2.7622958634819486e+00, -3.8713773423959186e+00, -5.1751974796436677e+00, -6.6786842873405901e+00, -8.3877565918984587e+00, -1.0309468348865641e+01, -1.2452194292401609e+01, -1.4825870237972618e+01, -1.7442307191222060e+01, -2.0315607360293736e+01, -2.3462724279507746e+01, -2.6904232239340534e+01, -3.0665409061778991e+01, -3.4777804747837429e+01, -3.9281595476659632e+01, -4.4229272334197169e+01, -4.9691743673383556e+01, -5.5769161249665579e+01, -6.2612012913671613e+01, -7.0468060440696945e+01, -7.9810787215031667e+01, -9.1856229242335857e+01, - -2.1835959421664289e-02, -1.9662501675605398e-01, -5.4674575955457738e-01, -1.0732927646925488e+00, -1.7779315886935154e+00, -2.6629283184247892e+00, -3.7311909350139651e+00, -4.9863243745575856e+00, -6.4327019219178299e+00, -8.0755565686670163e+00, -9.9210973194213103e+00, -1.1976657318097082e+01, -1.4250883359461472e+01, -1.6753980285337462e+01, -1.9498029648036461e+01, -2.2497411050074689e+01, -2.5769368816152561e+01, -2.9334789869091171e+01, -3.3219297919270076e+01, -3.7454838268460072e+01, -4.2082055800206739e+01, -4.7154021248777767e+01, -5.2742395970002200e+01, -5.8948369842919362e+01, -6.5923974474211676e+01, -7.3919519173353009e+01, -8.3413425568839060e+01, -9.5634750860588284e+01, - -2.1089395098205156e-02, -1.8989588398975638e-01, -5.2799756150380650e-01, -1.0363796519133510e+00, -1.7165398584196183e+00, -2.5705130786025099e+00, -3.6009058856172511e+00, -4.8109422295121211e+00, -6.2045223787503812e+00, -7.7862978584545157e+00, -9.5617661276720227e+00, -1.1537390089408222e+01, -1.3720749420799105e+01, -1.6120733421037702e+01, -1.8747789038878786e+01, -2.1614243675418422e+01, -2.4734731466985338e+01, -2.8126766135082082e+01, -3.1811526931229533e+01, -3.5814963828855454e+01, -4.0169397995140628e+01, -4.4915923137908337e+01, -5.0108168407561145e+01, -5.5818524151111106e+01, -6.2149189096788938e+01, -6.9253699227995114e+01, -7.7384850976179521e+01, -8.7025892182318486e+01, -9.9418610907768539e+01, - -2.0392193775236527e-02, -1.8361230503708192e-01, -5.1049421913596571e-01, -1.0019279274528394e+00, -1.6592651780060930e+00, -2.4843402777905514e+00, -3.4794990281427913e+00, -4.6476369270260962e+00, -5.9922482023656096e+00, -7.5174877929290096e+00, -9.2282491217658844e+00, -1.1130261490352575e+01, -1.3230212276078705e+01, -1.5535901019228723e+01, -1.8056435214799702e+01, -2.0802481620579336e+01, -2.3786592878196362e+01, -2.7023638435386893e+01, -3.0531383273363225e+01, -3.4331281605561593e+01, -3.8449592717510598e+01, -4.2918996674025955e+01, -4.7781018446551954e+01, -5.3089826610037136e+01, -5.8918518746195041e+01, -6.5370275574797105e+01, -7.2600100925448842e+01, -8.0863221815671636e+01, -9.0647606826965728e+01, -1.0320750067582173e+02, - -1.9739616193178225e-02, -1.7773142707141706e-01, -4.9411557648940696e-01, -9.6969873164499709e-01, -1.6057051140985357e+00, -2.4037941117242698e+00, -3.3660847103142895e+00, -4.4951876368162758e+00, -5.7942464369889661e+00, -7.2669891295593967e+00, -8.9177926244746359e+00, -1.0751762818395916e+01, -1.2774834264847245e+01, -1.4993894676815959e+01, -1.7416941435106203e+01, -2.0053280025321786e+01, -2.2913778355123558e+01, -2.6011196940249089e+01, -2.9360624220999089e+01, -3.2980060918172178e+01, -3.6891221217477799e+01, -4.1120658946990169e+01, -4.5701398131155180e+01, -5.0675379370668551e+01, -5.6097293554984454e+01, -6.2040925662658722e+01, -6.8610413634453707e+01, -7.5962195116562384e+01, -8.4353874634793740e+01, -9.4278041969742887e+01, -1.0700113899010603e+02, -}; - -static double POLY_LARGEX_WW[] = { - -1.0000000000000000e+00, - -9.0824829046386302e-01, -9.1751709536136983e-02, - -8.1765693911205850e-01, -1.7723149208382905e-01, -5.1115688041124931e-03, - -7.4602451535815473e-01, -2.3447981532351803e-01, -1.9270440241576533e-02, -2.2522907675073554e-04, - -6.8928466986403814e-01, -2.7096740596053548e-01, -3.8223161001540572e-02, -1.5161418686244353e-03, -8.6213052614365738e-06, - -6.4332872302566002e-01, -2.9393409609065996e-01, -5.8233375824728303e-02, -4.4067613750663976e-03, -9.6743698451812559e-05, -2.9998543352743358e-07, - -6.0526925362603901e-01, -3.0816667968502726e-01, -7.7300217648506794e-02, -8.8578382138948062e-03, -4.0067910752148827e-04, -5.3219826881352609e-06, -9.7363225154967611e-09, - -5.7313704247602426e-01, -3.1667674550189923e-01, -9.4569504708028052e-02, -1.4533875202369467e-02, -1.0519698531478185e-03, -3.0600064324974545e-05, -2.6189464325736453e-07, -2.9956294463236794e-10, - -5.4556646930857577e-01, -3.2137060778702525e-01, -1.0979326496044525e-01, -2.1033035503882684e-02, -2.1309695925833040e-03, 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-2.8933723190107209e-02, -1.1096799233588306e-02, -3.6046190917707753e-03, -9.8864073763996327e-04, -2.2810430848881909e-04, -4.4082312968263375e-05, -7.0996778628839258e-06, -9.4734617519597147e-07, -1.0402046551304455e-07, -9.3247728369681139e-09, -6.7620297828389661e-10, -3.9244392817292199e-11, -1.8000072378314520e-12, -6.4284832978960700e-14, -1.7562292529450302e-15, -3.5926337638018172e-17, -5.3612722742496849e-19, -5.6502164272837441e-21, -4.0359700176457077e-23, -1.8521346940051287e-25, -5.0810055281854111e-28, -7.5291225128713794e-31, -5.1779710958942424e-34, -1.2890636290348067e-37, -7.2526085391619564e-42, -2.8025709293189409e-47, -}; - -#ifdef HAVE_QUADMATH_H -#include -#endif -#define PIE4 0.78539816339744827900 -#define THRESHOLD_ZERO (DBL_EPSILON * 8) -#define SMALLX_LIMIT 3e-7 - -static int rys_root1(double x, double *roots, double *weights); -static int rys_root2(double x, double *roots, double *weights); -static int rys_root3(double x, double *roots, double *weights); -static int rys_root4(double x, double *roots, double *weights); -static int rys_root5(double x, double *roots, double *weights); -typedef int QuadratureFunction(int n, double x, double lower, double *roots, double *weights); -#ifndef HAVE_QUADMATH_H -#define CINTqrys_schmidt CINTlrys_schmidt -#define CINTqrys_laguerre CINTlrys_laguerre -#define CINTqrys_jacobi CINTlrys_jacobi -#endif - -int _CINT_polynomial_roots(double *roots, double *cs, int nroots){} - -static int segment_solve(int n, double x, double lower, double *u, double *w, - double breakpoint, QuadratureFunction fn1, QuadratureFunction fn2) -{ - int error; - if (x <= breakpoint) { - error = fn1(n, x, lower, u, w); - } else { - error = fn2(n, x, lower, u, w); - } - if (error) { - error = CINTqrys_schmidt(n, x, lower, u, w); - } - return error; -} - -void CINTrys_roots(int nroots, double x, double *u, double *w) -{ - if (x <= SMALLX_LIMIT) { - int off = nroots * (nroots - 1) / 2; - int i; - for (i = 0; i < nroots; i++) { - u[i] = POLY_SMALLX_R0[off+i] + POLY_SMALLX_R1[off+i] * x; - w[i] = POLY_SMALLX_W0[off+i] + POLY_SMALLX_W1[off+i] * x; - } - return; - } else if (x >= 35+nroots*5) { - int off = nroots * (nroots - 1) / 2; - int i; - double rt; - double t = sqrt(PIE4/x); - for (i = 0; i < nroots; i++) { - rt = POLY_LARGEX_RT[off+i]; - u[i] = rt / (x - rt); - w[i] = POLY_LARGEX_WW[off+i] * t; - } - return; - } - - int err; - switch (nroots) { - case 1: - err = rys_root1(x, u, w); - break; - case 2: - err = rys_root2(x, u, w); - break; - case 3: - err = rys_root3(x, u, w); - break; - case 4: - err = rys_root4(x, u, w); - break; - case 5: - err = rys_root5(x, u, w); - break; - case 6: case 7: - err = segment_solve(nroots, x, 0., u, w, 11, CINTrys_jacobi, CINTrys_schmidt); - break; - case 8: - err = segment_solve(nroots, x, 0., u, w, 11, CINTrys_jacobi, CINTlrys_schmidt); - break; - case 9: - err = segment_solve(nroots, x, 0., u, w, 10, CINTlrys_jacobi, CINTlrys_laguerre); - break; - case 10: case 11: - err = segment_solve(nroots, x, 0., u, w, 18, CINTlrys_jacobi, CINTlrys_laguerre); - break; - case 12: - err = segment_solve(nroots, x, 0., u, w, 22, CINTlrys_jacobi, CINTlrys_laguerre); - break; - default: - err = segment_solve(nroots, x, 0., u, w, 50, CINTqrys_jacobi, CINTqrys_laguerre); - } - if (err) { - fprintf(stderr, "rys_roots fails: nroots=%d x=%g\n", - nroots, x); -#ifndef KEEP_GOING - exit(err); -#endif - } -} - -static int segment_solve1(int n, double x, double lower, double *u, double *w, - double lower_bp1, double lower_bp2, double breakpoint, - QuadratureFunction fn1, QuadratureFunction fn2, QuadratureFunction fn3) -{ - int error; - if (lower < lower_bp1) { - if (x <= breakpoint) { - error = fn1(n, x, lower, u, w); - } else { - error = fn2(n, x, lower, u, w); - } - } else if (lower < lower_bp2) { - error = fn3(n, x, lower, u, w); - } else { - return 1; - } - if (error) { - error = CINTqrys_schmidt(n, x, lower, u, w); - } - return error; -} - -void CINTsr_rys_roots(int nroots, double x, double lower, double *u, double *w) -{ - int err = 1; - switch (nroots) { - case 1: - err = CINTrys_schmidt(nroots, x, lower, u, w); - break; - case 2: - if (lower < 0.99) { - err = CINTrys_schmidt(nroots, x, lower, u, w); - } else { - err = CINTqrys_jacobi(nroots, x, lower, u, w); - } - break; - case 3: -#ifdef WITH_POLYNOMIAL_FIT - if (lower < 0.6) { - err = CINTsr_rys_polyfits(nroots, x, lower, u, w); - if (err == 0) { - break;; - } - } -#endif - if (lower < 0.93) { - err = CINTrys_schmidt(nroots, x, lower, u, w); - } else if (lower < 0.97) { - err = segment_solve(nroots, x, lower, u, w, 10, CINTlrys_jacobi, CINTlrys_laguerre); - } else { - err = CINTqrys_jacobi(nroots, x, lower, u, w); - } - break; - case 4: -#ifdef WITH_POLYNOMIAL_FIT - if (lower < 0.6) { - err = CINTsr_rys_polyfits(nroots, x, lower, u, w); - if (err == 0) { - break;; - } - } -#endif - if (lower < 0.8) { - err = CINTrys_schmidt(nroots, x, lower, u, w); - } else if (lower < 0.9) { - err = segment_solve(nroots, x, lower, u, w, 10, CINTlrys_jacobi, CINTlrys_laguerre); - } else { - err = CINTqrys_jacobi(nroots, x, lower, u, w); - } - break; - case 5: -#ifdef WITH_POLYNOMIAL_FIT - if (lower < 0.6) { - err = CINTsr_rys_polyfits(nroots, x, lower, u, w); - if (err == 0) { - break;; - } - } -#endif - if (lower < 0.4) { - err = segment_solve(nroots, x, lower, u, w, 50, CINTrys_schmidt, CINTlrys_laguerre); - } else if (lower < 0.8) { - err = segment_solve(nroots, x, lower, u, w, 10, CINTlrys_jacobi, CINTlrys_laguerre); - } else { - err = CINTqrys_jacobi(nroots, x, lower, u, w); - } - break; - case 6: - if (lower < 0.25) { - err = segment_solve(nroots, x, lower, u, w, 60, CINTrys_schmidt, CINTlrys_laguerre); - } else if (lower < 0.8) { - err = segment_solve(nroots, x, lower, u, w, 10, CINTlrys_jacobi, CINTlrys_laguerre); - } else { - err = CINTqrys_jacobi(nroots, x, lower, u, w); - } - break; - case 7: - err = segment_solve1(nroots, x, lower, u, w, 0.5, 1., 60, CINTlrys_jacobi, CINTlrys_laguerre, CINTqrys_jacobi); - break; - case 8: case 9: case 10: - - err = segment_solve1(nroots, x, lower, u, w, 0.15, 1., 60, CINTqrys_jacobi, CINTqrys_laguerre, CINTqrys_jacobi); - break; - case 11: case 12: - err = segment_solve1(nroots, x, lower, u, w, 0.15, 1., 60, CINTqrys_jacobi, CINTqrys_laguerre, CINTqrys_jacobi); - break; - case 13: case 14: - err = segment_solve1(nroots, x, lower, u, w, 0.25, 1., 60, CINTqrys_jacobi, CINTqrys_laguerre, CINTqrys_jacobi); - break; - case 15: case 16: - err = segment_solve1(nroots, x, lower, u, w, 0.25, 0.75, 60, CINTqrys_jacobi, CINTqrys_laguerre, CINTqrys_jacobi); - break; - case 17: - segment_solve1(nroots, x, lower, u, w, 0.25, 0.65, 60, CINTqrys_jacobi, CINTqrys_laguerre, CINTqrys_jacobi); - break; - case 18: - segment_solve1(nroots, x, lower, u, w, 0.15, 0.65, 60, CINTqrys_jacobi, CINTqrys_laguerre, CINTqrys_jacobi); - break; - case 19: - err = segment_solve1(nroots, x, lower, u, w, 0.15, 0.55, 60, CINTqrys_jacobi, CINTqrys_laguerre, CINTqrys_jacobi); - break; - case 20: case 21: - err = segment_solve1(nroots, x, lower, u, w, 0.25, 0.45, 60, CINTqrys_jacobi, CINTqrys_laguerre, CINTqrys_jacobi); - break; - case 22: case 23: case 24: - err = segment_solve1(nroots, x, lower, u, w, 0.25, 0.35, 60, CINTqrys_jacobi, CINTqrys_laguerre, CINTqrys_jacobi); - break; - default: - fprintf(stderr, "libcint SR-rys_roots does not support nroots=%d\n", nroots); -#ifndef KEEP_GOING - exit(1); -#endif - } - if (err) { - fprintf(stderr, "sr_rys_roots fails: nroots=%d x=%.15g lower=%.15g\n", - nroots, x, lower); -#ifndef KEEP_GOING - exit(err); -#endif - } -} - -static int rys_root1(double X, double *roots, double *weights) -{ - double Y, F1; - - if (X > 33.) { - weights[0] = sqrt(PIE4/X); - roots[0] = 0.5E+00/(X-0.5E+00); - return 0; - } else if (X < 3.e-7) { - weights[0] = 1.0E+00 -X/3.0E+00; - roots[0] = 0.5E+00 -X/5.0E+00; - return 0; - } - - double E = exp(-X); - if (X > 15.) { - Y = 1./X; - F1 = ((( 1.9623264149430E-01*Y-4.9695241464490E-01)*Y - - 6.0156581186481E-05)* E + sqrt(PIE4/X) - E)*Y; - F1 *= .5; - } else if (X > 10.) { - Y = 1./X; - F1 = ((((-1.8784686463512E-01*Y+2.2991849164985E-01)*Y - - 4.9893752514047E-01)*Y-2.1916512131607E-05)* E - + sqrt(PIE4/X) - E)*Y; - F1 *= .5; - } else if (X > 5.) { - Y = 1./X; - F1 = ((((((( 4.6897511375022E-01*Y-6.9955602298985E-01)*Y + - 5.3689283271887E-01)*Y-3.2883030418398E-01)*Y + - 2.4645596956002E-01)*Y-4.9984072848436E-01)*Y - - 3.1501078774085E-06)* E + sqrt(PIE4/X) - E)*Y; - F1 *= .5; - } else if (X > 3.){ - Y = X-4.0E+00; - F1 = ((((((((((-2.62453564772299E-11*Y+3.24031041623823E-10 )*Y- - 3.614965656163E-09)*Y+3.760256799971E-08)*Y- - 3.553558319675E-07)*Y+3.022556449731E-06)*Y- - 2.290098979647E-05)*Y+1.526537461148E-04)*Y- - 8.81947375894379E-04 )*Y+4.33207949514611E-03 )*Y- - 1.75257821619926E-02 )*Y+5.28406320615584E-02; - } else if (X > 1.) { - Y = X-2.0E+00; - F1 = ((((((((((-1.61702782425558E-10*Y+1.96215250865776E-09 )*Y- - 2.14234468198419E-08 )*Y+2.17216556336318E-07 )*Y- - 1.98850171329371E-06 )*Y+1.62429321438911E-05 )*Y- - 1.16740298039895E-04 )*Y+7.24888732052332E-04 )*Y- - 3.79490003707156E-03 )*Y+1.61723488664661E-02 )*Y- - 5.29428148329736E-02 )*Y+1.15702180856167E-01; - } else { - F1 = ((((((((-8.36313918003957E-08*X+1.21222603512827E-06 )*X- - 1.15662609053481E-05 )*X+9.25197374512647E-05 )*X- - 6.40994113129432E-04 )*X+3.78787044215009E-03 )*X- - 1.85185172458485E-02 )*X+7.14285713298222E-02 )*X- - 1.99999999997023E-01 )*X+3.33333333333318E-01; - } - - double WW1 = 2. * X * F1 + E; - weights[0] = WW1; - roots[0] = F1 / (WW1 - F1); - return 0; -} - -static int rys_root2(double X, double *roots, double *weights) -{ - - double R12, R22, W22; - double RT1, RT2, WW1, WW2; - double F1, E, Y; - - R12 = 2.75255128608411E-01; - R22 = 2.72474487139158E+00; - W22 = 9.17517095361369E-02; - - if (X < 3.e-7){ - RT1 = 1.30693606237085E-01 -2.90430236082028E-02 *X; - RT2 = 2.86930639376291E+00 -6.37623643058102E-01 *X; - WW1 = 6.52145154862545E-01 -1.22713621927067E-01 *X; - WW2 = 3.47854845137453E-01 -2.10619711404725E-01 *X; - } else if (X < 1.) { - F1 = ((((((((-8.36313918003957E-08*X+1.21222603512827E-06 )*X- - 1.15662609053481E-05 )*X+9.25197374512647E-05 )*X- - 6.40994113129432E-04 )*X+3.78787044215009E-03 )*X- - 1.85185172458485E-02 )*X+7.14285713298222E-02 )*X- - 1.99999999997023E-01 )*X+3.33333333333318E-01; - WW1 = (X+X)*F1+exp(-X); - RT1 = (((((((-2.35234358048491E-09*X+2.49173650389842E-08)*X- - 4.558315364581E-08)*X-2.447252174587E-06)*X+ - 4.743292959463E-05)*X-5.33184749432408E-04 )*X+ - 4.44654947116579E-03 )*X-2.90430236084697E-02 )*X+ - 1.30693606237085E-01; - RT2 = (((((((-2.47404902329170E-08*X+2.36809910635906E-07)*X+ - 1.835367736310E-06)*X-2.066168802076E-05)*X- - 1.345693393936E-04)*X-5.88154362858038E-05 )*X+ - 5.32735082098139E-02 )*X-6.37623643056745E-01 )*X+ - 2.86930639376289E+00; - WW2 = ((F1-WW1)*RT1+F1)*(1.0E+00+RT2)/(RT2-RT1); - WW1 = WW1-WW2; - } else if (X < 3.) { - Y = X-2.0E+00; - F1 = ((((((((((-1.61702782425558E-10*Y+1.96215250865776E-09 )*Y- - 2.14234468198419E-08 )*Y+2.17216556336318E-07 )*Y- - 1.98850171329371E-06 )*Y+1.62429321438911E-05 )*Y- - 1.16740298039895E-04 )*Y+7.24888732052332E-04 )*Y- - 3.79490003707156E-03 )*Y+1.61723488664661E-02 )*Y- - 5.29428148329736E-02 )*Y+1.15702180856167E-01; - WW1 = (X+X)*F1+exp(-X); - RT1 = (((((((((-6.36859636616415E-12*Y+8.47417064776270E-11)*Y- - 5.152207846962E-10)*Y-3.846389873308E-10)*Y+ - 8.472253388380E-08)*Y-1.85306035634293E-06 )*Y+ - 2.47191693238413E-05 )*Y-2.49018321709815E-04 )*Y+ - 2.19173220020161E-03 )*Y-1.63329339286794E-02 )*Y+ - 8.68085688285261E-02; - RT2 = ((((((((( 1.45331350488343E-10*Y+2.07111465297976E-09)*Y- - 1.878920917404E-08)*Y-1.725838516261E-07)*Y+ - 2.247389642339E-06)*Y+9.76783813082564E-06 )*Y- - 1.93160765581969E-04 )*Y-1.58064140671893E-03 )*Y+ - 4.85928174507904E-02 )*Y-4.30761584997596E-01 )*Y+ - 1.80400974537950E+00; - WW2 = ((F1-WW1)*RT1+F1)*(1.0E+00+RT2)/(RT2-RT1); - WW1 = WW1-WW2; - } else if (X < 5.){ - Y = X-4.0E+00; - F1 = ((((((((((-2.62453564772299E-11*Y+3.24031041623823E-10 )*Y- - 3.614965656163E-09)*Y+3.760256799971E-08)*Y- - 3.553558319675E-07)*Y+3.022556449731E-06)*Y- - 2.290098979647E-05)*Y+1.526537461148E-04)*Y- - 8.81947375894379E-04 )*Y+4.33207949514611E-03 )*Y- - 1.75257821619926E-02 )*Y+5.28406320615584E-02; - WW1 = (X+X)*F1+exp(-X); - RT1 = ((((((((-4.11560117487296E-12*Y+7.10910223886747E-11)*Y- - 1.73508862390291E-09 )*Y+5.93066856324744E-08 )*Y- - 9.76085576741771E-07 )*Y+1.08484384385679E-05 )*Y- - 1.12608004981982E-04 )*Y+1.16210907653515E-03 )*Y- - 9.89572595720351E-03 )*Y+6.12589701086408E-02; - RT2 = (((((((((-1.80555625241001E-10*Y+5.44072475994123E-10)*Y+ - 1.603498045240E-08)*Y-1.497986283037E-07)*Y- - 7.017002532106E-07)*Y+1.85882653064034E-05 )*Y- - 2.04685420150802E-05 )*Y-2.49327728643089E-03 )*Y+ - 3.56550690684281E-02 )*Y-2.60417417692375E-01 )*Y+ - 1.12155283108289E+00; - WW2 = ((F1-WW1)*RT1+F1)*(1.0E+00+RT2)/(RT2-RT1); - WW1 = WW1-WW2; - } else if (X < 10) { - E = exp(-X); - WW1 = (((((( 4.6897511375022E-01/X-6.9955602298985E-01)/X + - 5.3689283271887E-01)/X-3.2883030418398E-01)/X + - 2.4645596956002E-01)/X-4.9984072848436E-01)/X - - 3.1501078774085E-06)*E + sqrt(PIE4/X); - F1 = (WW1-E)/(X+X); - Y = X-7.5E+00; - RT1 = (((((((((((((-1.43632730148572E-16*Y+2.38198922570405E-16)* - Y+1.358319618800E-14)*Y-7.064522786879E-14)*Y- - 7.719300212748E-13)*Y+7.802544789997E-12)*Y+ - 6.628721099436E-11)*Y-1.775564159743E-09)*Y+ - 1.713828823990E-08)*Y-1.497500187053E-07)*Y+ - 2.283485114279E-06)*Y-3.76953869614706E-05 )*Y+ - 4.74791204651451E-04 )*Y-4.60448960876139E-03 )*Y+ - 3.72458587837249E-02; - RT2 = (((((((((((( 2.48791622798900E-14*Y-1.36113510175724E-13)*Y- - 2.224334349799E-12)*Y+4.190559455515E-11)*Y- - 2.222722579924E-10)*Y-2.624183464275E-09)*Y+ - 6.128153450169E-08)*Y-4.383376014528E-07)*Y- - 2.49952200232910E-06 )*Y+1.03236647888320E-04 )*Y- - 1.44614664924989E-03 )*Y+1.35094294917224E-02 )*Y- - 9.53478510453887E-02 )*Y+5.44765245686790E-01; - WW2 = ((F1-WW1)*RT1+F1)*(1.0E+00+RT2)/(RT2-RT1); - WW1 = WW1-WW2; - } else if (X < 15) { - E = exp(-X); - WW1 = (((-1.8784686463512E-01/X+2.2991849164985E-01)/X - - 4.9893752514047E-01)/X-2.1916512131607E-05)*E - + sqrt(PIE4/X); - F1 = (WW1-E)/(X+X); - RT1 = ((((-1.01041157064226E-05*X+1.19483054115173E-03)*X - - 6.73760231824074E-02)*X+1.25705571069895E+00)*X + - (((-8.57609422987199E+03/X+5.91005939591842E+03)/X - - 1.70807677109425E+03)/X+2.64536689959503E+02)/X - - 2.38570496490846E+01)*E + R12/(X-R12); - RT2 = ((( 3.39024225137123E-04*X-9.34976436343509E-02)*X - - 4.22216483306320E+00)*X + - (((-2.08457050986847E+03/X - - 1.04999071905664E+03)/X+3.39891508992661E+02)/X - - 1.56184800325063E+02)/X+8.00839033297501E+00)*E + R22/(X-R22); - WW2 = ((F1-WW1)*RT1+F1)*(1.0E+00+RT2)/(RT2-RT1); - WW1 = WW1-WW2; - } else if (X < 33) { - E = exp(-X); - WW1 = (( 1.9623264149430E-01/X-4.9695241464490E-01)/X - - 6.0156581186481E-05)*E + sqrt(PIE4/X); - F1 = (WW1-E)/(X+X); - RT1 = ((((-1.14906395546354E-06*X+1.76003409708332E-04)*X - - 1.71984023644904E-02)*X-1.37292644149838E-01)*X + - (-4.75742064274859E+01/X+9.21005186542857E+00)/X - - 2.31080873898939E-02)*E + R12/(X-R12); - RT2 = ((( 3.64921633404158E-04*X-9.71850973831558E-02)*X - - 4.02886174850252E+00)*X + - (-1.35831002139173E+02/X - - 8.66891724287962E+01)/X+2.98011277766958E+00)*E + R22/(X-R22); - WW2 = ((F1-WW1)*RT1+F1)*(1.0E+00+RT2)/(RT2-RT1); - WW1 = WW1-WW2; - } else if (X < 40) { - WW1 = sqrt(PIE4/X); - E = exp(-X); - RT1 = (-8.78947307498880E-01*X+1.09243702330261E+01)*E + R12/(X-R12); - RT2 = (-9.28903924275977E+00*X+8.10642367843811E+01)*E + R22/(X-R22); - WW2 = ( 4.46857389308400E+00*X-7.79250653461045E+01)*E + W22*WW1; - WW1 = WW1-WW2; - } else { - WW1 = sqrt(PIE4/X); - RT1 = R12/(X-R12); - RT2 = R22/(X-R22); - WW2 = W22*WW1; - WW1 = WW1-WW2; - } - roots[0] = RT1; - roots[1] = RT2; - weights[0] = WW1; - weights[1] = WW2; - return 0; -} - -static int rys_root3(double X, double *roots, double *weights) -{ - - double R13, R23, W23, R33, W33; - double RT1, RT2, RT3, WW1, WW2, WW3; - double F1, F2, E, T1, T2, T3, A1, A2, Y; - - R13 = 1.90163509193487E-01; - R23 = 1.78449274854325E+00; - W23 = 1.77231492083829E-01; - R33 = 5.52534374226326E+00; - W33 = 5.11156880411248E-03; - - if (X < 3.e-7){ - RT1 = 6.03769246832797E-02 -9.28875764357368E-03 *X; - RT2 = 7.76823355931043E-01 -1.19511285527878E-01 *X; - RT3 = 6.66279971938567E+00 -1.02504611068957E+00 *X; - WW1 = 4.67913934572691E-01 -5.64876917232519E-02 *X; - WW2 = 3.60761573048137E-01 -1.49077186455208E-01 *X; - WW3 = 1.71324492379169E-01 -1.27768455150979E-01 *X; - } else if (X < 1.) { - RT1 = ((((((-5.10186691538870E-10*X+2.40134415703450E-08)*X- - 5.01081057744427E-07 )*X+7.58291285499256E-06 )*X- - 9.55085533670919E-05 )*X+1.02893039315878E-03 )*X- - 9.28875764374337E-03 )*X+6.03769246832810E-02; - RT2 = ((((((-1.29646524960555E-08*X+7.74602292865683E-08)*X+ - 1.56022811158727E-06 )*X-1.58051990661661E-05 )*X- - 3.30447806384059E-04 )*X+9.74266885190267E-03 )*X- - 1.19511285526388E-01 )*X+7.76823355931033E-01; - RT3 = ((((((-9.28536484109606E-09*X-3.02786290067014E-07)*X- - 2.50734477064200E-06 )*X-7.32728109752881E-06 )*X+ - 2.44217481700129E-04 )*X+4.94758452357327E-02 )*X- - 1.02504611065774E+00 )*X+6.66279971938553E+00; - F2 = ((((((((-7.60911486098850E-08*X+1.09552870123182E-06 )*X- - 1.03463270693454E-05 )*X+8.16324851790106E-05 )*X- - 5.55526624875562E-04 )*X+3.20512054753924E-03 )*X- - 1.51515139838540E-02 )*X+5.55555554649585E-02 )*X- - 1.42857142854412E-01 )*X+1.99999999999986E-01; - E = exp(-X); - F1 = ((X+X)*F2+E)/3.0E+00; - WW1 = (X+X)*F1+E; - T1 = RT1/(RT1+1.0E+00); - T2 = RT2/(RT2+1.0E+00); - T3 = RT3/(RT3+1.0E+00); - A2 = F2-T1*F1; - A1 = F1-T1*WW1; - WW3 = (A2-T2*A1)/((T3-T2)*(T3-T1)); - WW2 = (T3*A1-A2)/((T3-T2)*(T2-T1)); - WW1 = WW1-WW2-WW3; - } else if (X < 3.) { - Y = X-2.0E+00; - RT1 = (((((((( 1.44687969563318E-12*Y+4.85300143926755E-12)*Y- - 6.55098264095516E-10 )*Y+1.56592951656828E-08 )*Y- - 2.60122498274734E-07 )*Y+3.86118485517386E-06 )*Y- - 5.13430986707889E-05 )*Y+6.03194524398109E-04 )*Y- - 6.11219349825090E-03 )*Y+4.52578254679079E-02; - RT2 = ((((((( 6.95964248788138E-10*Y-5.35281831445517E-09)*Y- - 6.745205954533E-08)*Y+1.502366784525E-06)*Y+ - 9.923326947376E-07)*Y-3.89147469249594E-04 )*Y+ - 7.51549330892401E-03 )*Y-8.48778120363400E-02 )*Y+ - 5.73928229597613E-01; - RT3 = ((((((((-2.81496588401439E-10*Y+3.61058041895031E-09)*Y+ - 4.53631789436255E-08 )*Y-1.40971837780847E-07 )*Y- - 6.05865557561067E-06 )*Y-5.15964042227127E-05 )*Y+ - 3.34761560498171E-05 )*Y+5.04871005319119E-02 )*Y- - 8.24708946991557E-01 )*Y+4.81234667357205E+00; - F2 = ((((((((((-1.48044231072140E-10*Y+1.78157031325097E-09 )*Y- - 1.92514145088973E-08 )*Y+1.92804632038796E-07 )*Y- - 1.73806555021045E-06 )*Y+1.39195169625425E-05 )*Y- - 9.74574633246452E-05 )*Y+5.83701488646511E-04 )*Y- - 2.89955494844975E-03 )*Y+1.13847001113810E-02 )*Y- - 3.23446977320647E-02 )*Y+5.29428148329709E-02; - E = exp(-X); - F1 = ((X+X)*F2+E)/3.0E+00; - WW1 = (X+X)*F1+E; - T1 = RT1/(RT1+1.0E+00); - T2 = RT2/(RT2+1.0E+00); - T3 = RT3/(RT3+1.0E+00); - A2 = F2-T1*F1; - A1 = F1-T1*WW1; - WW3 = (A2-T2*A1)/((T3-T2)*(T3-T1)); - WW2 = (T3*A1-A2)/((T3-T2)*(T2-T1)); - WW1 = WW1-WW2-WW3; - } else if (X < 5.){ - Y = X-4.0E+00; - RT1 = ((((((( 1.44265709189601E-11*Y-4.66622033006074E-10)*Y+ - 7.649155832025E-09)*Y-1.229940017368E-07)*Y+ - 2.026002142457E-06)*Y-2.87048671521677E-05 )*Y+ - 3.70326938096287E-04 )*Y-4.21006346373634E-03 )*Y+ - 3.50898470729044E-02; - RT2 = ((((((((-2.65526039155651E-11*Y+1.97549041402552E-10)*Y+ - 2.15971131403034E-09 )*Y-7.95045680685193E-08 )*Y+ - 5.15021914287057E-07 )*Y+1.11788717230514E-05 )*Y- - 3.33739312603632E-04 )*Y+5.30601428208358E-03 )*Y- - 5.93483267268959E-02 )*Y+4.31180523260239E-01; - RT3 = ((((((((-3.92833750584041E-10*Y-4.16423229782280E-09)*Y+ - 4.42413039572867E-08 )*Y+6.40574545989551E-07 )*Y- - 3.05512456576552E-06 )*Y-1.05296443527943E-04 )*Y- - 6.14120969315617E-04 )*Y+4.89665802767005E-02 )*Y- - 6.24498381002855E-01 )*Y+3.36412312243724E+00; - F2 = ((((((((((-2.36788772599074E-11*Y+2.89147476459092E-10 )*Y- - 3.18111322308846E-09 )*Y+3.25336816562485E-08 )*Y- - 3.00873821471489E-07 )*Y+2.48749160874431E-06 )*Y- - 1.81353179793672E-05 )*Y+1.14504948737066E-04 )*Y- - 6.10614987696677E-04 )*Y+2.64584212770942E-03 )*Y- - 8.66415899015349E-03 )*Y+1.75257821619922E-02; - E = exp(-X); - F1 = ((X+X)*F2+E)/3.0E+00; - WW1 = (X+X)*F1+E; - T1 = RT1/(RT1+1.0E+00); - T2 = RT2/(RT2+1.0E+00); - T3 = RT3/(RT3+1.0E+00); - A2 = F2-T1*F1; - A1 = F1-T1*WW1; - WW3 = (A2-T2*A1)/((T3-T2)*(T3-T1)); - WW2 = (T3*A1-A2)/((T3-T2)*(T2-T1)); - WW1 = WW1-WW2-WW3; - } else if (X < 10) { - E = exp(-X); - WW1 = (((((( 4.6897511375022E-01/X-6.9955602298985E-01)/X + - 5.3689283271887E-01)/X-3.2883030418398E-01)/X + - 2.4645596956002E-01)/X-4.9984072848436E-01)/X - - 3.1501078774085E-06)*E + sqrt(PIE4/X); - F1 = (WW1-E)/(X+X); - F2 = (F1+F1+F1-E)/(X+X); - Y = X-7.5E+00; - RT1 = ((((((((((( 5.74429401360115E-16*Y+7.11884203790984E-16)*Y- - 6.736701449826E-14)*Y-6.264613873998E-13)*Y+ - 1.315418927040E-11)*Y-4.23879635610964E-11 )*Y+ - 1.39032379769474E-09 )*Y-4.65449552856856E-08 )*Y+ - 7.34609900170759E-07 )*Y-1.08656008854077E-05 )*Y+ - 1.77930381549953E-04 )*Y-2.39864911618015E-03 )*Y+ - 2.39112249488821E-02; - RT2 = ((((((((((( 1.13464096209120E-14*Y+6.99375313934242E-15)*Y- - 8.595618132088E-13)*Y-5.293620408757E-12)*Y- - 2.492175211635E-11)*Y+2.73681574882729E-09 )*Y- - 1.06656985608482E-08 )*Y-4.40252529648056E-07 )*Y+ - 9.68100917793911E-06 )*Y-1.68211091755327E-04 )*Y+ - 2.69443611274173E-03 )*Y-3.23845035189063E-02 )*Y+ - 2.75969447451882E-01; - RT3 = (((((((((((( 6.66339416996191E-15*Y+1.84955640200794E-13)*Y- - 1.985141104444E-12)*Y-2.309293727603E-11)*Y+ - 3.917984522103E-10)*Y+1.663165279876E-09)*Y- - 6.205591993923E-08)*Y+8.769581622041E-09)*Y+ - 8.97224398620038E-06 )*Y-3.14232666170796E-05 )*Y- - 1.83917335649633E-03 )*Y+3.51246831672571E-02 )*Y- - 3.22335051270860E-01 )*Y+1.73582831755430E+00; - T1 = RT1/(RT1+1.0E+00); - T2 = RT2/(RT2+1.0E+00); - T3 = RT3/(RT3+1.0E+00); - A2 = F2-T1*F1; - A1 = F1-T1*WW1; - WW3 = (A2-T2*A1)/((T3-T2)*(T3-T1)); - WW2 = (T3*A1-A2)/((T3-T2)*(T2-T1)); - WW1 = WW1-WW2-WW3; - } else if (X < 15) { - E = exp(-X); - WW1 = (((-1.8784686463512E-01/X+2.2991849164985E-01)/X - - 4.9893752514047E-01)/X-2.1916512131607E-05)*E - + sqrt(PIE4/X); - F1 = (WW1-E)/(X+X); - F2 = (F1+F1+F1-E)/(X+X); - Y = X-12.5E+00; - RT1 = ((((((((((( 4.42133001283090E-16*Y-2.77189767070441E-15)*Y- - 4.084026087887E-14)*Y+5.379885121517E-13)*Y+ - 1.882093066702E-12)*Y-8.67286219861085E-11 )*Y+ - 7.11372337079797E-10 )*Y-3.55578027040563E-09 )*Y+ - 1.29454702851936E-07 )*Y-4.14222202791434E-06 )*Y+ - 8.04427643593792E-05 )*Y-1.18587782909876E-03 )*Y+ - 1.53435577063174E-02; - RT2 = ((((((((((( 6.85146742119357E-15*Y-1.08257654410279E-14)*Y- - 8.579165965128E-13)*Y+6.642452485783E-12)*Y+ - 4.798806828724E-11)*Y-1.13413908163831E-09 )*Y+ - 7.08558457182751E-09 )*Y-5.59678576054633E-08 )*Y+ - 2.51020389884249E-06 )*Y-6.63678914608681E-05 )*Y+ - 1.11888323089714E-03 )*Y-1.45361636398178E-02 )*Y+ - 1.65077877454402E-01; - RT3 = (((((((((((( 3.20622388697743E-15*Y-2.73458804864628E-14)*Y- - 3.157134329361E-13)*Y+8.654129268056E-12)*Y- - 5.625235879301E-11)*Y-7.718080513708E-10)*Y+ - 2.064664199164E-08)*Y-1.567725007761E-07)*Y- - 1.57938204115055E-06 )*Y+6.27436306915967E-05 )*Y- - 1.01308723606946E-03 )*Y+1.13901881430697E-02 )*Y- - 1.01449652899450E-01 )*Y+7.77203937334739E-01; - T1 = RT1/(RT1+1.0E+00); - T2 = RT2/(RT2+1.0E+00); - T3 = RT3/(RT3+1.0E+00); - A2 = F2-T1*F1; - A1 = F1-T1*WW1; - WW3 = (A2-T2*A1)/((T3-T2)*(T3-T1)); - WW2 = (T3*A1-A2)/((T3-T2)*(T2-T1)); - WW1 = WW1-WW2-WW3; - } else if (X < 33) { - E = exp(-X); - WW1 = (( 1.9623264149430E-01/X-4.9695241464490E-01)/X - - 6.0156581186481E-05)*E + sqrt(PIE4/X); - F1 = (WW1-E)/(X+X); - F2 = (F1+F1+F1-E)/(X+X); - if (X < 20) { - RT1 = ((((((-2.43270989903742E-06*X+3.57901398988359E-04)*X - - 2.34112415981143E-02)*X+7.81425144913975E-01)*X - - 1.73209218219175E+01)*X+2.43517435690398E+02)*X + - (-1.97611541576986E+04/X+9.82441363463929E+03)/X - - 2.07970687843258E+03)*E + R13/(X-R13); - RT2 = (((((-2.62627010965435E-04*X+3.49187925428138E-02)*X - - 3.09337618731880E+00)*X+1.07037141010778E+02)*X - - 2.36659637247087E+03)*X + - ((-2.91669113681020E+06/X + - 1.41129505262758E+06)/X-2.91532335433779E+05)/X + - 3.35202872835409E+04)*E + R23/(X-R23); - RT3 = ((((( 9.31856404738601E-05*X-2.87029400759565E-02)*X - - 7.83503697918455E-01)*X-1.84338896480695E+01)*X + - 4.04996712650414E+02)*X + - (-1.89829509315154E+05/X + - 5.11498390849158E+04)/X-6.88145821789955E+03)*E - + R33/(X-R33); - } else { - RT1 = ((((-4.97561537069643E-04*X-5.00929599665316E-02)*X + - 1.31099142238996E+00)*X-1.88336409225481E+01)*X - - 6.60344754467191E+02 /X+1.64931462413877E+02)*E - + R13/(X-R13); - RT2 = ((((-4.48218898474906E-03*X-5.17373211334924E-01)*X + - 1.13691058739678E+01)*X-1.65426392885291E+02)*X - - 6.30909125686731E+03 /X+1.52231757709236E+03)*E - + R23/(X-R23); - RT3 = ((((-1.38368602394293E-02*X-1.77293428863008E+00)*X + - 1.73639054044562E+01)*X-3.57615122086961E+02)*X - - 1.45734701095912E+04 /X+2.69831813951849E+03)*E - + R33/(X-R33); - } - T1 = RT1/(RT1+1.0E+00); - T2 = RT2/(RT2+1.0E+00); - T3 = RT3/(RT3+1.0E+00); - A2 = F2-T1*F1; - A1 = F1-T1*WW1; - WW3 = (A2-T2*A1)/((T3-T2)*(T3-T1)); - WW2 = (T3*A1-A2)/((T3-T2)*(T2-T1)); - WW1 = WW1-WW2-WW3; - } else if (X < 47) { - WW1 = sqrt(PIE4/X); - E = exp(-X); - RT1 = ((-7.39058467995275E+00*X+3.21318352526305E+02)*X - - 3.99433696473658E+03)*E + R13/(X-R13); - RT2 = ((-7.38726243906513E+01*X+3.13569966333873E+03)*X - - 3.86862867311321E+04)*E + R23/(X-R23); - RT3 = ((-2.63750565461336E+02*X+1.04412168692352E+04)*X - - 1.28094577915394E+05)*E + R33/(X-R33); - WW3 = ((( 1.52258947224714E-01*X-8.30661900042651E+00)*X + - 1.92977367967984E+02)*X-1.67787926005344E+03)*E - + W33*WW1; - WW2 = (( 6.15072615497811E+01*X-2.91980647450269E+03)*X + - 3.80794303087338E+04)*E + W23*WW1; - WW1 = WW1-WW2-WW3; - } else { - WW1 = sqrt(PIE4/X); - RT1 = R13/(X-R13); - RT2 = R23/(X-R23); - RT3 = R33/(X-R33); - WW2 = W23*WW1; - WW3 = W33*WW1; - WW1 = WW1-WW2-WW3; - } - roots[0] = RT1; - roots[1] = RT2; - roots[2] = RT3; - weights[0] = WW1; - weights[1] = WW2; - weights[2] = WW3; - return 0; -} - -static int rys_root4(double X, double *roots, double *weights) -{ - double R14, R24, W24, R34, W34, R44, W44; - double RT1, RT2, RT3, RT4, WW1, WW2, WW3, WW4; - double Y, E; - - R14 = 1.45303521503316E-01; - R24 = 1.33909728812636E+00; - W24 = 2.34479815323517E-01; - R34 = 3.92696350135829E+00; - W34 = 1.92704402415764E-02; - R44 = 8.58863568901199E+00; - W44 = 2.25229076750736E-04; - - if (X <= 3.0E-7) { - RT1 = 3.48198973061471E-02 -4.09645850660395E-03 *X; - RT2 = 3.81567185080042E-01 -4.48902570656719E-02 *X; - RT3 = 1.73730726945891E+00 -2.04389090547327E-01 *X; - RT4 = 1.18463056481549E+01 -1.39368301742312E+00 *X; - WW1 = 3.62683783378362E-01 -3.13844305713928E-02 *X; - WW2 = 3.13706645877886E-01 -8.98046242557724E-02 *X; - WW3 = 2.22381034453372E-01 -1.29314370958973E-01 *X; - WW4 = 1.01228536290376E-01 -8.28299075414321E-02 *X; - } else if (X <= 1.0) { - RT1 = ((((((-1.95309614628539E-10*X+5.19765728707592E-09)*X- - 1.01756452250573E-07 )*X+1.72365935872131E-06 )*X- - 2.61203523522184E-05 )*X+3.52921308769880E-04 )*X- - 4.09645850658433E-03 )*X+3.48198973061469E-02; - RT2 = (((((-1.89554881382342E-08*X+3.07583114342365E-07)*X+ - 1.270981734393E-06)*X-1.417298563884E-04)*X+ - 3.226979163176E-03)*X-4.48902570678178E-02 )*X+ - 3.81567185080039E-01; - RT3 = (((((( 1.77280535300416E-09*X+3.36524958870615E-08)*X- - 2.58341529013893E-07 )*X-1.13644895662320E-05 )*X- - 7.91549618884063E-05 )*X+1.03825827346828E-02 )*X- - 2.04389090525137E-01 )*X+1.73730726945889E+00; - RT4 = (((((-5.61188882415248E-08*X-2.49480733072460E-07)*X+ - 3.428685057114E-06)*X+1.679007454539E-04)*X+ - 4.722855585715E-02)*X-1.39368301737828E+00 )*X+ - 1.18463056481543E+01; - WW1 = ((((((-1.14649303201279E-08*X+1.88015570196787E-07)*X- - 2.33305875372323E-06 )*X+2.68880044371597E-05 )*X- - 2.94268428977387E-04 )*X+3.06548909776613E-03 )*X- - 3.13844305680096E-02 )*X+3.62683783378335E-01; - WW2 = ((((((((-4.11720483772634E-09*X+6.54963481852134E-08)*X- - 7.20045285129626E-07 )*X+6.93779646721723E-06 )*X- - 6.05367572016373E-05 )*X+4.74241566251899E-04 )*X- - 3.26956188125316E-03 )*X+1.91883866626681E-02 )*X- - 8.98046242565811E-02 )*X+3.13706645877886E-01; - WW3 = ((((((((-3.41688436990215E-08*X+5.07238960340773E-07)*X- - 5.01675628408220E-06 )*X+4.20363420922845E-05 )*X- - 3.08040221166823E-04 )*X+1.94431864731239E-03 )*X- - 1.02477820460278E-02 )*X+4.28670143840073E-02 )*X- - 1.29314370962569E-01 )*X+2.22381034453369E-01; - WW4 = ((((((((( 4.99660550769508E-09*X-7.94585963310120E-08)*X+ - 8.359072409485E-07)*X-7.422369210610E-06)*X+ - 5.763374308160E-05)*X-3.86645606718233E-04 )*X+ - 2.18417516259781E-03 )*X-9.99791027771119E-03 )*X+ - 3.48791097377370E-02 )*X-8.28299075413889E-02 )*X+ - 1.01228536290376E-01; - } else if (X <= 5) { - Y = X-3.0E+00; - RT1 = (((((((((-1.48570633747284E-15*Y-1.33273068108777E-13)*Y+ - 4.068543696670E-12)*Y-9.163164161821E-11)*Y+ - 2.046819017845E-09)*Y-4.03076426299031E-08 )*Y+ - 7.29407420660149E-07 )*Y-1.23118059980833E-05 )*Y+ - 1.88796581246938E-04 )*Y-2.53262912046853E-03 )*Y+ - 2.51198234505021E-02; - RT2 = ((((((((( 1.35830583483312E-13*Y-2.29772605964836E-12)*Y- - 3.821500128045E-12)*Y+6.844424214735E-10)*Y- - 1.048063352259E-08)*Y+1.50083186233363E-08 )*Y+ - 3.48848942324454E-06 )*Y-1.08694174399193E-04 )*Y+ - 2.08048885251999E-03 )*Y-2.91205805373793E-02 )*Y+ - 2.72276489515713E-01; - RT3 = ((((((((( 5.02799392850289E-13*Y+1.07461812944084E-11)*Y- - 1.482277886411E-10)*Y-2.153585661215E-09)*Y+ - 3.654087802817E-08)*Y+5.15929575830120E-07 )*Y- - 9.52388379435709E-06 )*Y-2.16552440036426E-04 )*Y+ - 9.03551469568320E-03 )*Y-1.45505469175613E-01 )*Y+ - 1.21449092319186E+00; - RT4 = (((((((((-1.08510370291979E-12*Y+6.41492397277798E-11)*Y+ - 7.542387436125E-10)*Y-2.213111836647E-09)*Y- - 1.448228963549E-07)*Y-1.95670833237101E-06 )*Y- - 1.07481314670844E-05 )*Y+1.49335941252765E-04 )*Y+ - 4.87791531990593E-02 )*Y-1.10559909038653E+00 )*Y+ - 8.09502028611780E+00; - WW1 = ((((((((((-4.65801912689961E-14*Y+7.58669507106800E-13)*Y- - 1.186387548048E-11)*Y+1.862334710665E-10)*Y- - 2.799399389539E-09)*Y+4.148972684255E-08)*Y- - 5.933568079600E-07)*Y+8.168349266115E-06)*Y- - 1.08989176177409E-04 )*Y+1.41357961729531E-03 )*Y- - 1.87588361833659E-02 )*Y+2.89898651436026E-01; - WW2 = ((((((((((((-1.46345073267549E-14*Y+2.25644205432182E-13)*Y- - 3.116258693847E-12)*Y+4.321908756610E-11)*Y- - 5.673270062669E-10)*Y+7.006295962960E-09)*Y- - 8.120186517000E-08)*Y+8.775294645770E-07)*Y- - 8.77829235749024E-06 )*Y+8.04372147732379E-05 )*Y- - 6.64149238804153E-04 )*Y+4.81181506827225E-03 )*Y- - 2.88982669486183E-02 )*Y+1.56247249979288E-01; - WW3 = ((((((((((((( 9.06812118895365E-15*Y-1.40541322766087E-13)* - Y+1.919270015269E-12)*Y-2.605135739010E-11)*Y+ - 3.299685839012E-10)*Y-3.86354139348735E-09 )*Y+ - 4.16265847927498E-08 )*Y-4.09462835471470E-07 )*Y+ - 3.64018881086111E-06 )*Y-2.88665153269386E-05 )*Y+ - 2.00515819789028E-04 )*Y-1.18791896897934E-03 )*Y+ - 5.75223633388589E-03 )*Y-2.09400418772687E-02 )*Y+ - 4.85368861938873E-02; - WW4 = ((((((((((((((-9.74835552342257E-16*Y+1.57857099317175E-14)* - Y-2.249993780112E-13)*Y+3.173422008953E-12)*Y- - 4.161159459680E-11)*Y+5.021343560166E-10)*Y- - 5.545047534808E-09)*Y+5.554146993491E-08)*Y- - 4.99048696190133E-07 )*Y+3.96650392371311E-06 )*Y- - 2.73816413291214E-05 )*Y+1.60106988333186E-04 )*Y- - 7.64560567879592E-04 )*Y+2.81330044426892E-03 )*Y- - 7.16227030134947E-03 )*Y+9.66077262223353E-03; - } else if (X <= 10.0) { - Y = X-7.5E+00; - RT1 = ((((((((( 4.64217329776215E-15*Y-6.27892383644164E-15)*Y+ - 3.462236347446E-13)*Y-2.927229355350E-11)*Y+ - 5.090355371676E-10)*Y-9.97272656345253E-09 )*Y+ - 2.37835295639281E-07 )*Y-4.60301761310921E-06 )*Y+ - 8.42824204233222E-05 )*Y-1.37983082233081E-03 )*Y+ - 1.66630865869375E-02; - RT2 = ((((((((( 2.93981127919047E-14*Y+8.47635639065744E-13)*Y- - 1.446314544774E-11)*Y-6.149155555753E-12)*Y+ - 8.484275604612E-10)*Y-6.10898827887652E-08 )*Y+ - 2.39156093611106E-06 )*Y-5.35837089462592E-05 )*Y+ - 1.00967602595557E-03 )*Y-1.57769317127372E-02 )*Y+ - 1.74853819464285E-01; - RT3 = (((((((((( 2.93523563363000E-14*Y-6.40041776667020E-14)*Y- - 2.695740446312E-12)*Y+1.027082960169E-10)*Y- - 5.822038656780E-10)*Y-3.159991002539E-08)*Y+ - 4.327249251331E-07)*Y+4.856768455119E-06)*Y- - 2.54617989427762E-04 )*Y+5.54843378106589E-03 )*Y- - 7.95013029486684E-02 )*Y+7.20206142703162E-01; - RT4 = (((((((((((-1.62212382394553E-14*Y+7.68943641360593E-13)*Y+ - 5.764015756615E-12)*Y-1.380635298784E-10)*Y- - 1.476849808675E-09)*Y+1.84347052385605E-08 )*Y+ - 3.34382940759405E-07 )*Y-1.39428366421645E-06 )*Y- - 7.50249313713996E-05 )*Y-6.26495899187507E-04 )*Y+ - 4.69716410901162E-02 )*Y-6.66871297428209E-01 )*Y+ - 4.11207530217806E+00; - WW1 = ((((((((((-1.65995045235997E-15*Y+6.91838935879598E-14)*Y- - 9.131223418888E-13)*Y+1.403341829454E-11)*Y- - 3.672235069444E-10)*Y+6.366962546990E-09)*Y- - 1.039220021671E-07)*Y+1.959098751715E-06)*Y- - 3.33474893152939E-05 )*Y+5.72164211151013E-04 )*Y- - 1.05583210553392E-02 )*Y+2.26696066029591E-01; - WW2 = ((((((((((((-3.57248951192047E-16*Y+6.25708409149331E-15)*Y- - 9.657033089714E-14)*Y+1.507864898748E-12)*Y- - 2.332522256110E-11)*Y+3.428545616603E-10)*Y- - 4.698730937661E-09)*Y+6.219977635130E-08)*Y- - 7.83008889613661E-07 )*Y+9.08621687041567E-06 )*Y- - 9.86368311253873E-05 )*Y+9.69632496710088E-04 )*Y- - 8.14594214284187E-03 )*Y+8.50218447733457E-02; - WW3 = ((((((((((((( 1.64742458534277E-16*Y-2.68512265928410E-15)* - Y+3.788890667676E-14)*Y-5.508918529823E-13)*Y+ - 7.555896810069E-12)*Y-9.69039768312637E-11 )*Y+ - 1.16034263529672E-09 )*Y-1.28771698573873E-08 )*Y+ - 1.31949431805798E-07 )*Y-1.23673915616005E-06 )*Y+ - 1.04189803544936E-05 )*Y-7.79566003744742E-05 )*Y+ - 5.03162624754434E-04 )*Y-2.55138844587555E-03 )*Y+ - 1.13250730954014E-02; - WW4 = ((((((((((((((-1.55714130075679E-17*Y+2.57193722698891E-16)* - Y-3.626606654097E-15)*Y+5.234734676175E-14)*Y- - 7.067105402134E-13)*Y+8.793512664890E-12)*Y- - 1.006088923498E-10)*Y+1.050565098393E-09)*Y- - 9.91517881772662E-09 )*Y+8.35835975882941E-08 )*Y- - 6.19785782240693E-07 )*Y+3.95841149373135E-06 )*Y- - 2.11366761402403E-05 )*Y+9.00474771229507E-05 )*Y- - 2.78777909813289E-04 )*Y+5.26543779837487E-04; - } else if (X <= 15) { - Y = X-12.5E+00; - RT1 = ((((((((((( 4.94869622744119E-17*Y+8.03568805739160E-16)*Y- - 5.599125915431E-15)*Y-1.378685560217E-13)*Y+ - 7.006511663249E-13)*Y+1.30391406991118E-11 )*Y+ - 8.06987313467541E-11 )*Y-5.20644072732933E-09 )*Y+ - 7.72794187755457E-08 )*Y-1.61512612564194E-06 )*Y+ - 4.15083811185831E-05 )*Y-7.87855975560199E-04 )*Y+ - 1.14189319050009E-02; - RT2 = ((((((((((( 4.89224285522336E-16*Y+1.06390248099712E-14)*Y- - 5.446260182933E-14)*Y-1.613630106295E-12)*Y+ - 3.910179118937E-12)*Y+1.90712434258806E-10 )*Y+ - 8.78470199094761E-10 )*Y-5.97332993206797E-08 )*Y+ - 9.25750831481589E-07 )*Y-2.02362185197088E-05 )*Y+ - 4.92341968336776E-04 )*Y-8.68438439874703E-03 )*Y+ - 1.15825965127958E-01; - RT3 = (((((((((( 6.12419396208408E-14*Y+1.12328861406073E-13)*Y- - 9.051094103059E-12)*Y-4.781797525341E-11)*Y+ - 1.660828868694E-09)*Y+4.499058798868E-10)*Y- - 2.519549641933E-07)*Y+4.977444040180E-06)*Y- - 1.25858350034589E-04 )*Y+2.70279176970044E-03 )*Y- - 3.99327850801083E-02 )*Y+4.33467200855434E-01; - RT4 = ((((((((((( 4.63414725924048E-14*Y-4.72757262693062E-14)*Y- - 1.001926833832E-11)*Y+6.074107718414E-11)*Y+ - 1.576976911942E-09)*Y-2.01186401974027E-08 )*Y- - 1.84530195217118E-07 )*Y+5.02333087806827E-06 )*Y+ - 9.66961790843006E-06 )*Y-1.58522208889528E-03 )*Y+ - 2.80539673938339E-02 )*Y-2.78953904330072E-01 )*Y+ - 1.82835655238235E+00; - WW4 = ((((((((((((( 2.90401781000996E-18*Y-4.63389683098251E-17)* - Y+6.274018198326E-16)*Y-8.936002188168E-15)*Y+ - 1.194719074934E-13)*Y-1.45501321259466E-12 )*Y+ - 1.64090830181013E-11 )*Y-1.71987745310181E-10 )*Y+ - 1.63738403295718E-09 )*Y-1.39237504892842E-08 )*Y+ - 1.06527318142151E-07 )*Y-7.27634957230524E-07 )*Y+ - 4.12159381310339E-06 )*Y-1.74648169719173E-05 )*Y+ - 8.50290130067818E-05; - WW3 = ((((((((((((-4.19569145459480E-17*Y+5.94344180261644E-16)*Y- - 1.148797566469E-14)*Y+1.881303962576E-13)*Y- - 2.413554618391E-12)*Y+3.372127423047E-11)*Y- - 4.933988617784E-10)*Y+6.116545396281E-09)*Y- - 6.69965691739299E-08 )*Y+7.52380085447161E-07 )*Y- - 8.08708393262321E-06 )*Y+6.88603417296672E-05 )*Y- - 4.67067112993427E-04 )*Y+5.42313365864597E-03; - WW2 = ((((((((((-6.22272689880615E-15*Y+1.04126809657554E-13)*Y- - 6.842418230913E-13)*Y+1.576841731919E-11)*Y- - 4.203948834175E-10)*Y+6.287255934781E-09)*Y- - 8.307159819228E-08)*Y+1.356478091922E-06)*Y- - 2.08065576105639E-05 )*Y+2.52396730332340E-04 )*Y- - 2.94484050194539E-03 )*Y+6.01396183129168E-02; - WW1 = (((-1.8784686463512E-01/X+2.2991849164985E-01)/X - - 4.9893752514047E-01)/X-2.1916512131607E-05)*exp(-X) + - sqrt(PIE4/X)-WW4-WW3-WW2; - } else if (X <= 20) { - WW1 = sqrt(PIE4/X); - Y = X-17.5E+00; - RT1 = ((((((((((( 4.36701759531398E-17*Y-1.12860600219889E-16)*Y- - 6.149849164164E-15)*Y+5.820231579541E-14)*Y+ - 4.396602872143E-13)*Y-1.24330365320172E-11 )*Y+ - 6.71083474044549E-11 )*Y+2.43865205376067E-10 )*Y+ - 1.67559587099969E-08 )*Y-9.32738632357572E-07 )*Y+ - 2.39030487004977E-05 )*Y-4.68648206591515E-04 )*Y+ - 8.34977776583956E-03; - RT2 = ((((((((((( 4.98913142288158E-16*Y-2.60732537093612E-16)*Y- - 7.775156445127E-14)*Y+5.766105220086E-13)*Y+ - 6.432696729600E-12)*Y-1.39571683725792E-10 )*Y+ - 5.95451479522191E-10 )*Y+2.42471442836205E-09 )*Y+ - 2.47485710143120E-07 )*Y-1.14710398652091E-05 )*Y+ - 2.71252453754519E-04 )*Y-4.96812745851408E-03 )*Y+ - 8.26020602026780E-02; - RT3 = ((((((((((( 1.91498302509009E-15*Y+1.48840394311115E-14)*Y- - 4.316925145767E-13)*Y+1.186495793471E-12)*Y+ - 4.615806713055E-11)*Y-5.54336148667141E-10 )*Y+ - 3.48789978951367E-10 )*Y-2.79188977451042E-09 )*Y+ - 2.09563208958551E-06 )*Y-6.76512715080324E-05 )*Y+ - 1.32129867629062E-03 )*Y-2.05062147771513E-02 )*Y+ - 2.88068671894324E-01; - RT4 = (((((((((((-5.43697691672942E-15*Y-1.12483395714468E-13)*Y+ - 2.826607936174E-12)*Y-1.266734493280E-11)*Y- - 4.258722866437E-10)*Y+9.45486578503261E-09 )*Y- - 5.86635622821309E-08 )*Y-1.28835028104639E-06 )*Y+ - 4.41413815691885E-05 )*Y-7.61738385590776E-04 )*Y+ - 9.66090902985550E-03 )*Y-1.01410568057649E-01 )*Y+ - 9.54714798156712E-01; - WW4 = ((((((((((((-7.56882223582704E-19*Y+7.53541779268175E-18)*Y- - 1.157318032236E-16)*Y+2.411195002314E-15)*Y- - 3.601794386996E-14)*Y+4.082150659615E-13)*Y- - 4.289542980767E-12)*Y+5.086829642731E-11)*Y- - 6.35435561050807E-10 )*Y+6.82309323251123E-09 )*Y- - 5.63374555753167E-08 )*Y+3.57005361100431E-07 )*Y- - 2.40050045173721E-06 )*Y+4.94171300536397E-05; - WW3 = (((((((((((-5.54451040921657E-17*Y+2.68748367250999E-16)*Y+ - 1.349020069254E-14)*Y-2.507452792892E-13)*Y+ - 1.944339743818E-12)*Y-1.29816917658823E-11 )*Y+ - 3.49977768819641E-10 )*Y-8.67270669346398E-09 )*Y+ - 1.31381116840118E-07 )*Y-1.36790720600822E-06 )*Y+ - 1.19210697673160E-05 )*Y-1.42181943986587E-04 )*Y+ - 4.12615396191829E-03; - WW2 = (((((((((((-1.86506057729700E-16*Y+1.16661114435809E-15)*Y+ - 2.563712856363E-14)*Y-4.498350984631E-13)*Y+ - 1.765194089338E-12)*Y+9.04483676345625E-12 )*Y+ - 4.98930345609785E-10 )*Y-2.11964170928181E-08 )*Y+ - 3.98295476005614E-07 )*Y-5.49390160829409E-06 )*Y+ - 7.74065155353262E-05 )*Y-1.48201933009105E-03 )*Y+ - 4.97836392625268E-02; - WW1 = (( 1.9623264149430E-01/X-4.9695241464490E-01)/X - - 6.0156581186481E-05)*exp(-X)+WW1-WW2-WW3-WW4; - } else if (X <= 35) { - WW1 = sqrt(PIE4/X); - E = exp(-X); - RT1 = ((((((-4.45711399441838E-05*X+1.27267770241379E-03)*X - - 2.36954961381262E-01)*X+1.54330657903756E+01)*X - - 5.22799159267808E+02)*X+1.05951216669313E+04)*X + - (-2.51177235556236E+06/X+8.72975373557709E+05)/X - - 1.29194382386499E+05)*E + R14/(X-R14); - RT2 = (((((-7.85617372254488E-02*X+6.35653573484868E+00)*X - - 3.38296938763990E+02)*X+1.25120495802096E+04)*X - - 3.16847570511637E+05)*X + - ((-1.02427466127427E+09/X + - 3.70104713293016E+08)/X-5.87119005093822E+07)/X + - 5.38614211391604E+06)*E + R24/(X-R24); - RT3 = (((((-2.37900485051067E-01*X+1.84122184400896E+01)*X - - 1.00200731304146E+03)*X+3.75151841595736E+04)*X - - 9.50626663390130E+05)*X + - ((-2.88139014651985E+09/X + - 1.06625915044526E+09)/X-1.72465289687396E+08)/X + - 1.60419390230055E+07)*E + R34/(X-R34); - RT4 = ((((((-6.00691586407385E-04*X-3.64479545338439E-01)*X + - 1.57496131755179E+01)*X-6.54944248734901E+02)*X + - 1.70830039597097E+04)*X-2.90517939780207E+05)*X + - (3.49059698304732E+07/X-1.64944522586065E+07)/X + - 2.96817940164703E+06)*E + R44/(X-R44); - if (X <= 25) - WW4 = ((((((( 2.33766206773151E-07*X- - 3.81542906607063E-05)*X +3.51416601267000E-03)*X- - 1.66538571864728E-01)*X +4.80006136831847E+00)*X- - 8.73165934223603E+01)*X +9.77683627474638E+02)*X + - 1.66000945117640E+04/X -6.14479071209961E+03)*E + W44*WW1; - else - WW4 = (((((( 5.74245945342286E-06*X- - 7.58735928102351E-05)*X +2.35072857922892E-04)*X- - 3.78812134013125E-03)*X +3.09871652785805E-01)*X- - 7.11108633061306E+00)*X +5.55297573149528E+01)*E + W44*WW1; - WW3 = (((((( 2.36392855180768E-04*X-9.16785337967013E-03)*X + - 4.62186525041313E-01)*X-1.96943786006540E+01)*X + - 4.99169195295559E+02)*X-6.21419845845090E+03)*X + - ((+5.21445053212414E+07/X-1.34113464389309E+07)/X + - 1.13673298305631E+06)/X-2.81501182042707E+03)*E + W34*WW1; - WW2 = (((((( 7.29841848989391E-04*X-3.53899555749875E-02)*X + - 2.07797425718513E+00)*X-1.00464709786287E+02)*X + - 3.15206108877819E+03)*X-6.27054715090012E+04)*X + - (+1.54721246264919E+07/X-5.26074391316381E+06)/X + - 7.67135400969617E+05)*E + W24*WW1; - WW1 = (( 1.9623264149430E-01/X-4.9695241464490E-01)/X - - 6.0156581186481E-05)*E + WW1-WW2-WW3-WW4; - } else if (X <= 53) { - WW1 = sqrt(PIE4/X); - E = exp(-X)*pow(X,4); - RT4 = ((-2.19135070169653E-03*X-1.19108256987623E-01)*X - - 7.50238795695573E-01)*E + R44/(X-R44); - RT3 = ((-9.65842534508637E-04*X-4.49822013469279E-02)*X + - 6.08784033347757E-01)*E + R34/(X-R34); - RT2 = ((-3.62569791162153E-04*X-9.09231717268466E-03)*X + - 1.84336760556262E-01)*E + R24/(X-R24); - RT1 = ((-4.07557525914600E-05*X-6.88846864931685E-04)*X + - 1.74725309199384E-02)*E + R14/(X-R14); - WW4 = (( 5.76631982000990E-06*X-7.89187283804890E-05)*X + - 3.28297971853126E-04)*E + W44*WW1; - WW3 = (( 2.08294969857230E-04*X-3.77489954837361E-03)*X + - 2.09857151617436E-02)*E + W34*WW1; - WW2 = (( 6.16374517326469E-04*X-1.26711744680092E-02)*X + - 8.14504890732155E-02)*E + W24*WW1; - WW1 = WW1-WW2-WW3-WW4; - } else { - WW1 = sqrt(PIE4/X); - RT1 = R14/(X-R14); - RT2 = R24/(X-R24); - RT3 = R34/(X-R34); - RT4 = R44/(X-R44); - WW4 = W44*WW1; - WW3 = W34*WW1; - WW2 = W24*WW1; - WW1 = WW1-WW2-WW3-WW4; - } - roots[0] = RT1; - roots[1] = RT2; - roots[2] = RT3; - roots[3] = RT4; - weights[0] = WW1; - weights[1] = WW2; - weights[2] = WW3; - weights[3] = WW4; - return 0; -} - -static int rys_root5(double X, double *roots, double *weights) -{ - double R15,R25,W25,R35,W35,R45,W45,R55,W55; - double RT1, RT2, RT3, RT4, RT5, WW1, WW2, WW3, WW4, WW5; - double Y, E, XXX; - - R15 = 1.17581320211778E-01; - R25 = 1.07456201243690E+00; - W25 = 2.70967405960535E-01; - R35 = 3.08593744371754E+00; - W35 = 3.82231610015404E-02; - R45 = 6.41472973366203E+00; - W45 = 1.51614186862443E-03; - R55 = 1.18071894899717E+01; - W55 = 8.62130526143657E-06; - - if (X < 3.e-7){ - RT1 = 2.26659266316985E-02 -2.15865967920897E-03 *X; - RT2 = 2.31271692140903E-01 -2.20258754389745E-02 *X; - RT3 = 8.57346024118836E-01 -8.16520023025515E-02 *X; - RT4 = 2.97353038120346E+00 -2.83193369647137E-01 *X; - RT5 = 1.84151859759051E+01 -1.75382723579439E+00 *X; - WW1 = 2.95524224714752E-01 -1.96867576909777E-02 *X; - WW2 = 2.69266719309995E-01 -5.61737590184721E-02 *X; - WW3 = 2.19086362515981E-01 -9.71152726793658E-02 *X; - WW4 = 1.49451349150580E-01 -1.02979262193565E-01 *X; - WW5 = 6.66713443086877E-02 -5.73782817488315E-02 *X; - } else if (X < 1.0){ - RT1 = ((((((-4.46679165328413E-11*X+1.21879111988031E-09)*X- - 2.62975022612104E-08 )*X+5.15106194905897E-07 )*X- - 9.27933625824749E-06 )*X+1.51794097682482E-04 )*X- - 2.15865967920301E-03 )*X+2.26659266316985E-02; - RT2 = (((((( 1.93117331714174E-10*X-4.57267589660699E-09)*X+ - 2.48339908218932E-08 )*X+1.50716729438474E-06 )*X- - 6.07268757707381E-05 )*X+1.37506939145643E-03 )*X- - 2.20258754419939E-02 )*X+2.31271692140905E-01; - RT3 = ((((( 4.84989776180094E-09*X+1.31538893944284E-07)*X- - 2.766753852879E-06)*X-7.651163510626E-05)*X+ - 4.033058545972E-03)*X-8.16520022916145E-02 )*X+ - 8.57346024118779E-01; - RT4 = ((((-2.48581772214623E-07*X-4.34482635782585E-06)*X- - 7.46018257987630E-07 )*X+1.01210776517279E-02 )*X- - 2.83193369640005E-01 )*X+2.97353038120345E+00; - RT5 = (((((-8.92432153868554E-09*X+1.77288899268988E-08)*X+ - 3.040754680666E-06)*X+1.058229325071E-04)*X+ - 4.596379534985E-02)*X-1.75382723579114E+00 )*X+ - 1.84151859759049E+01; - WW1 = ((((((-2.03822632771791E-09*X+3.89110229133810E-08)*X- - 5.84914787904823E-07 )*X+8.30316168666696E-06 )*X- - 1.13218402310546E-04 )*X+1.49128888586790E-03 )*X- - 1.96867576904816E-02 )*X+2.95524224714749E-01; - WW2 = ((((((( 8.62848118397570E-09*X-1.38975551148989E-07)*X+ - 1.602894068228E-06)*X-1.646364300836E-05)*X+ - 1.538445806778E-04)*X-1.28848868034502E-03 )*X+ - 9.38866933338584E-03 )*X-5.61737590178812E-02 )*X+ - 2.69266719309991E-01; - WW3 = ((((((((-9.41953204205665E-09*X+1.47452251067755E-07)*X- - 1.57456991199322E-06 )*X+1.45098401798393E-05 )*X- - 1.18858834181513E-04 )*X+8.53697675984210E-04 )*X- - 5.22877807397165E-03 )*X+2.60854524809786E-02 )*X- - 9.71152726809059E-02 )*X+2.19086362515979E-01; - WW4 = ((((((((-3.84961617022042E-08*X+5.66595396544470E-07)*X- - 5.52351805403748E-06 )*X+4.53160377546073E-05 )*X- - 3.22542784865557E-04 )*X+1.95682017370967E-03 )*X- - 9.77232537679229E-03 )*X+3.79455945268632E-02 )*X- - 1.02979262192227E-01 )*X+1.49451349150573E-01; - WW5 = ((((((((( 4.09594812521430E-09*X-6.47097874264417E-08)*X+ - 6.743541482689E-07)*X-5.917993920224E-06)*X+ - 4.531969237381E-05)*X-2.99102856679638E-04 )*X+ - 1.65695765202643E-03 )*X-7.40671222520653E-03 )*X+ - 2.50889946832192E-02 )*X-5.73782817487958E-02 )*X+ - 6.66713443086877E-02; - } else if (X < 5.0) { - Y = X-3.0E+00; - RT1 = ((((((((-2.58163897135138E-14*Y+8.14127461488273E-13)*Y- - 2.11414838976129E-11 )*Y+5.09822003260014E-10 )*Y- - 1.16002134438663E-08 )*Y+2.46810694414540E-07 )*Y- - 4.92556826124502E-06 )*Y+9.02580687971053E-05 )*Y- - 1.45190025120726E-03 )*Y+1.73416786387475E-02; - RT2 = ((((((((( 1.04525287289788E-14*Y+5.44611782010773E-14)*Y- - 4.831059411392E-12)*Y+1.136643908832E-10)*Y- - 1.104373076913E-09)*Y-2.35346740649916E-08 )*Y+ - 1.43772622028764E-06 )*Y-4.23405023015273E-05 )*Y+ - 9.12034574793379E-04 )*Y-1.52479441718739E-02 )*Y+ - 1.76055265928744E-01; - RT3 = (((((((((-6.89693150857911E-14*Y+5.92064260918861E-13)*Y+ - 1.847170956043E-11)*Y-3.390752744265E-10)*Y- - 2.995532064116E-09)*Y+1.57456141058535E-07 )*Y- - 3.95859409711346E-07 )*Y-9.58924580919747E-05 )*Y+ - 3.23551502557785E-03 )*Y-5.97587007636479E-02 )*Y+ - 6.46432853383057E-01; - RT4 = ((((((((-3.61293809667763E-12*Y-2.70803518291085E-11)*Y+ - 8.83758848468769E-10 )*Y+1.59166632851267E-08 )*Y- - 1.32581997983422E-07 )*Y-7.60223407443995E-06 )*Y- - 7.41019244900952E-05 )*Y+9.81432631743423E-03 )*Y- - 2.23055570487771E-01 )*Y+2.21460798080643E+00; - RT5 = ((((((((( 7.12332088345321E-13*Y+3.16578501501894E-12)*Y- - 8.776668218053E-11)*Y-2.342817613343E-09)*Y- - 3.496962018025E-08)*Y-3.03172870136802E-07 )*Y+ - 1.50511293969805E-06 )*Y+1.37704919387696E-04 )*Y+ - 4.70723869619745E-02 )*Y-1.47486623003693E+00 )*Y+ - 1.35704792175847E+01; - WW1 = ((((((((( 1.04348658616398E-13*Y-1.94147461891055E-12)*Y+ - 3.485512360993E-11)*Y-6.277497362235E-10)*Y+ - 1.100758247388E-08)*Y-1.88329804969573E-07 )*Y+ - 3.12338120839468E-06 )*Y-5.04404167403568E-05 )*Y+ - 8.00338056610995E-04 )*Y-1.30892406559521E-02 )*Y+ - 2.47383140241103E-01; - WW2 = ((((((((((( 3.23496149760478E-14*Y-5.24314473469311E-13)*Y+ - 7.743219385056E-12)*Y-1.146022750992E-10)*Y+ - 1.615238462197E-09)*Y-2.15479017572233E-08 )*Y+ - 2.70933462557631E-07 )*Y-3.18750295288531E-06 )*Y+ - 3.47425221210099E-05 )*Y-3.45558237388223E-04 )*Y+ - 3.05779768191621E-03 )*Y-2.29118251223003E-02 )*Y+ - 1.59834227924213E-01; - WW3 = ((((((((((((-3.42790561802876E-14*Y+5.26475736681542E-13)*Y- - 7.184330797139E-12)*Y+9.763932908544E-11)*Y- - 1.244014559219E-09)*Y+1.472744068942E-08)*Y- - 1.611749975234E-07)*Y+1.616487851917E-06)*Y- - 1.46852359124154E-05 )*Y+1.18900349101069E-04 )*Y- - 8.37562373221756E-04 )*Y+4.93752683045845E-03 )*Y- - 2.25514728915673E-02 )*Y+6.95211812453929E-02; - WW4 = ((((((((((((( 1.04072340345039E-14*Y-1.60808044529211E-13)* - Y+2.183534866798E-12)*Y-2.939403008391E-11)*Y+ - 3.679254029085E-10)*Y-4.23775673047899E-09 )*Y+ - 4.46559231067006E-08 )*Y-4.26488836563267E-07 )*Y+ - 3.64721335274973E-06 )*Y-2.74868382777722E-05 )*Y+ - 1.78586118867488E-04 )*Y-9.68428981886534E-04 )*Y+ - 4.16002324339929E-03 )*Y-1.28290192663141E-02 )*Y+ - 2.22353727685016E-02; - WW5 = ((((((((((((((-8.16770412525963E-16*Y+1.31376515047977E-14)* - Y-1.856950818865E-13)*Y+2.596836515749E-12)*Y- - 3.372639523006E-11)*Y+4.025371849467E-10)*Y- - 4.389453269417E-09)*Y+4.332753856271E-08)*Y- - 3.82673275931962E-07 )*Y+2.98006900751543E-06 )*Y- - 2.00718990300052E-05 )*Y+1.13876001386361E-04 )*Y- - 5.23627942443563E-04 )*Y+1.83524565118203E-03 )*Y- - 4.37785737450783E-03 )*Y+5.36963805223095E-03; - } else if (X < 10.0) { - Y = X-7.5E+00; - RT1 = ((((((((-1.13825201010775E-14*Y+1.89737681670375E-13)*Y- - 4.81561201185876E-12 )*Y+1.56666512163407E-10 )*Y- - 3.73782213255083E-09 )*Y+9.15858355075147E-08 )*Y- - 2.13775073585629E-06 )*Y+4.56547356365536E-05 )*Y- - 8.68003909323740E-04 )*Y+1.22703754069176E-02; - RT2 = (((((((((-3.67160504428358E-15*Y+1.27876280158297E-14)*Y- - 1.296476623788E-12)*Y+1.477175434354E-11)*Y+ - 5.464102147892E-10)*Y-2.42538340602723E-08 )*Y+ - 8.20460740637617E-07 )*Y-2.20379304598661E-05 )*Y+ - 4.90295372978785E-04 )*Y-9.14294111576119E-03 )*Y+ - 1.22590403403690E-01; - RT3 = ((((((((( 1.39017367502123E-14*Y-6.96391385426890E-13)*Y+ - 1.176946020731E-12)*Y+1.725627235645E-10)*Y- - 3.686383856300E-09)*Y+2.87495324207095E-08 )*Y+ - 1.71307311000282E-06 )*Y-7.94273603184629E-05 )*Y+ - 2.00938064965897E-03 )*Y-3.63329491677178E-02 )*Y+ - 4.34393683888443E-01; - RT4 = ((((((((((-1.27815158195209E-14*Y+1.99910415869821E-14)*Y+ - 3.753542914426E-12)*Y-2.708018219579E-11)*Y- - 1.190574776587E-09)*Y+1.106696436509E-08)*Y+ - 3.954955671326E-07)*Y-4.398596059588E-06)*Y- - 2.01087998907735E-04 )*Y+7.89092425542937E-03 )*Y- - 1.42056749162695E-01 )*Y+1.39964149420683E+00; - RT5 = ((((((((((-1.19442341030461E-13*Y-2.34074833275956E-12)*Y+ - 6.861649627426E-12)*Y+6.082671496226E-10)*Y+ - 5.381160105420E-09)*Y-6.253297138700E-08)*Y- - 2.135966835050E-06)*Y-2.373394341886E-05)*Y+ - 2.88711171412814E-06 )*Y+4.85221195290753E-02 )*Y- - 1.04346091985269E+00 )*Y+7.89901551676692E+00; - WW1 = ((((((((( 7.95526040108997E-15*Y-2.48593096128045E-13)*Y+ - 4.761246208720E-12)*Y-9.535763686605E-11)*Y+ - 2.225273630974E-09)*Y-4.49796778054865E-08 )*Y+ - 9.17812870287386E-07 )*Y-1.86764236490502E-05 )*Y+ - 3.76807779068053E-04 )*Y-8.10456360143408E-03 )*Y+ - 2.01097936411496E-01; - WW2 = ((((((((((( 1.25678686624734E-15*Y-2.34266248891173E-14)*Y+ - 3.973252415832E-13)*Y-6.830539401049E-12)*Y+ - 1.140771033372E-10)*Y-1.82546185762009E-09 )*Y+ - 2.77209637550134E-08 )*Y-4.01726946190383E-07 )*Y+ - 5.48227244014763E-06 )*Y-6.95676245982121E-05 )*Y+ - 8.05193921815776E-04 )*Y-8.15528438784469E-03 )*Y+ - 9.71769901268114E-02; - WW3 = ((((((((((((-8.20929494859896E-16*Y+1.37356038393016E-14)*Y- - 2.022863065220E-13)*Y+3.058055403795E-12)*Y- - 4.387890955243E-11)*Y+5.923946274445E-10)*Y- - 7.503659964159E-09)*Y+8.851599803902E-08)*Y- - 9.65561998415038E-07 )*Y+9.60884622778092E-06 )*Y- - 8.56551787594404E-05 )*Y+6.66057194311179E-04 )*Y- - 4.17753183902198E-03 )*Y+2.25443826852447E-02; - WW4 = ((((((((((((((-1.08764612488790E-17*Y+1.85299909689937E-16)* - Y-2.730195628655E-15)*Y+4.127368817265E-14)*Y- - 5.881379088074E-13)*Y+7.805245193391E-12)*Y- - 9.632707991704E-11)*Y+1.099047050624E-09)*Y- - 1.15042731790748E-08 )*Y+1.09415155268932E-07 )*Y- - 9.33687124875935E-07 )*Y+7.02338477986218E-06 )*Y- - 4.53759748787756E-05 )*Y+2.41722511389146E-04 )*Y- - 9.75935943447037E-04 )*Y+2.57520532789644E-03; - WW5 = ((((((((((((((( 7.28996979748849E-19*Y-1.26518146195173E-17) - *Y+1.886145834486E-16)*Y-2.876728287383E-15)*Y+ - 4.114588668138E-14)*Y-5.44436631413933E-13 )*Y+ - 6.64976446790959E-12 )*Y-7.44560069974940E-11 )*Y+ - 7.57553198166848E-10 )*Y-6.92956101109829E-09 )*Y+ - 5.62222859033624E-08 )*Y-3.97500114084351E-07 )*Y+ - 2.39039126138140E-06 )*Y-1.18023950002105E-05 )*Y+ - 4.52254031046244E-05 )*Y-1.21113782150370E-04 )*Y+ - 1.75013126731224E-04; - } else if (X < 15.0) { - Y = X-12.5E+00; - RT1 = ((((((((((-4.16387977337393E-17*Y+7.20872997373860E-16)*Y+ - 1.395993802064E-14)*Y+3.660484641252E-14)*Y- - 4.154857548139E-12)*Y+2.301379846544E-11)*Y- - 1.033307012866E-09)*Y+3.997777641049E-08)*Y- - 9.35118186333939E-07 )*Y+2.38589932752937E-05 )*Y- - 5.35185183652937E-04 )*Y+8.85218988709735E-03; - RT2 = ((((((((((-4.56279214732217E-16*Y+6.24941647247927E-15)*Y+ - 1.737896339191E-13)*Y+8.964205979517E-14)*Y- - 3.538906780633E-11)*Y+9.561341254948E-11)*Y- - 9.772831891310E-09)*Y+4.240340194620E-07)*Y- - 1.02384302866534E-05 )*Y+2.57987709704822E-04 )*Y- - 5.54735977651677E-03 )*Y+8.68245143991948E-02; - RT3 = ((((((((((-2.52879337929239E-15*Y+2.13925810087833E-14)*Y+ - 7.884307667104E-13)*Y-9.023398159510E-13)*Y- - 5.814101544957E-11)*Y-1.333480437968E-09)*Y- - 2.217064940373E-08)*Y+1.643290788086E-06)*Y- - 4.39602147345028E-05 )*Y+1.08648982748911E-03 )*Y- - 2.13014521653498E-02 )*Y+2.94150684465425E-01; - RT4 = ((((((((((-6.42391438038888E-15*Y+5.37848223438815E-15)*Y+ - 8.960828117859E-13)*Y+5.214153461337E-11)*Y- - 1.106601744067E-10)*Y-2.007890743962E-08)*Y+ - 1.543764346501E-07)*Y+4.520749076914E-06)*Y- - 1.88893338587047E-04 )*Y+4.73264487389288E-03 )*Y- - 7.91197893350253E-02 )*Y+8.60057928514554E-01; - RT5 = (((((((((((-2.24366166957225E-14*Y+4.87224967526081E-14)*Y+ - 5.587369053655E-12)*Y-3.045253104617E-12)*Y- - 1.223983883080E-09)*Y-2.05603889396319E-09 )*Y+ - 2.58604071603561E-07 )*Y+1.34240904266268E-06 )*Y- - 5.72877569731162E-05 )*Y-9.56275105032191E-04 )*Y+ - 4.23367010370921E-02 )*Y-5.76800927133412E-01 )*Y+ - 3.87328263873381E+00; - WW1 = ((((((((( 8.98007931950169E-15*Y+7.25673623859497E-14)*Y+ - 5.851494250405E-14)*Y-4.234204823846E-11)*Y+ - 3.911507312679E-10)*Y-9.65094802088511E-09 )*Y+ - 3.42197444235714E-07 )*Y-7.51821178144509E-06 )*Y+ - 1.94218051498662E-04 )*Y-5.38533819142287E-03 )*Y+ - 1.68122596736809E-01; - WW2 = ((((((((((-1.05490525395105E-15*Y+1.96855386549388E-14)*Y- - 5.500330153548E-13)*Y+1.003849567976E-11)*Y- - 1.720997242621E-10)*Y+3.533277061402E-09)*Y- - 6.389171736029E-08)*Y+1.046236652393E-06)*Y- - 1.73148206795827E-05 )*Y+2.57820531617185E-04 )*Y- - 3.46188265338350E-03 )*Y+7.03302497508176E-02; - WW3 = ((((((((((( 3.60020423754545E-16*Y-6.24245825017148E-15)*Y+ - 9.945311467434E-14)*Y-1.749051512721E-12)*Y+ - 2.768503957853E-11)*Y-4.08688551136506E-10 )*Y+ - 6.04189063303610E-09 )*Y-8.23540111024147E-08 )*Y+ - 1.01503783870262E-06 )*Y-1.20490761741576E-05 )*Y+ - 1.26928442448148E-04 )*Y-1.05539461930597E-03 )*Y+ - 1.15543698537013E-02; - WW4 = ((((((((((((( 2.51163533058925E-18*Y-4.31723745510697E-17)* - Y+6.557620865832E-16)*Y-1.016528519495E-14)*Y+ - 1.491302084832E-13)*Y-2.06638666222265E-12 )*Y+ - 2.67958697789258E-11 )*Y-3.23322654638336E-10 )*Y+ - 3.63722952167779E-09 )*Y-3.75484943783021E-08 )*Y+ - 3.49164261987184E-07 )*Y-2.92658670674908E-06 )*Y+ - 2.12937256719543E-05 )*Y-1.19434130620929E-04 )*Y+ - 6.45524336158384E-04; - WW5 = ((((((((((((((-1.29043630202811E-19*Y+2.16234952241296E-18)* - Y-3.107631557965E-17)*Y+4.570804313173E-16)*Y- - 6.301348858104E-15)*Y+8.031304476153E-14)*Y- - 9.446196472547E-13)*Y+1.018245804339E-11)*Y- - 9.96995451348129E-11 )*Y+8.77489010276305E-10 )*Y- - 6.84655877575364E-09 )*Y+4.64460857084983E-08 )*Y- - 2.66924538268397E-07 )*Y+1.24621276265907E-06 )*Y- - 4.30868944351523E-06 )*Y+9.94307982432868E-06; - } else if (X < 20.0){ - Y = X-17.5E+00; - RT1 = (((((((((( 1.91875764545740E-16*Y+7.8357401095707E-16)*Y- - 3.260875931644E-14)*Y-1.186752035569E-13)*Y+ - 4.275180095653E-12)*Y+3.357056136731E-11)*Y- - 1.123776903884E-09)*Y+1.231203269887E-08)*Y- - 3.99851421361031E-07 )*Y+1.45418822817771E-05 )*Y- - 3.49912254976317E-04 )*Y+6.67768703938812E-03; - RT2 = (((((((((( 2.02778478673555E-15*Y+1.01640716785099E-14)*Y- - 3.385363492036E-13)*Y-1.615655871159E-12)*Y+ - 4.527419140333E-11)*Y+3.853670706486E-10)*Y- - 1.184607130107E-08)*Y+1.347873288827E-07)*Y- - 4.47788241748377E-06 )*Y+1.54942754358273E-04 )*Y- - 3.55524254280266E-03 )*Y+6.44912219301603E-02; - RT3 = (((((((((( 7.79850771456444E-15*Y+6.00464406395001E-14)*Y- - 1.249779730869E-12)*Y-1.020720636353E-11)*Y+ - 1.814709816693E-10)*Y+1.766397336977E-09)*Y- - 4.603559449010E-08)*Y+5.863956443581E-07)*Y- - 2.03797212506691E-05 )*Y+6.31405161185185E-04 )*Y- - 1.30102750145071E-02 )*Y+2.10244289044705E-01; - RT4 = (((((((((((-2.92397030777912E-15*Y+1.94152129078465E-14)*Y+ - 4.859447665850E-13)*Y-3.217227223463E-12)*Y- - 7.484522135512E-11)*Y+7.19101516047753E-10 )*Y+ - 6.88409355245582E-09 )*Y-1.44374545515769E-07 )*Y+ - 2.74941013315834E-06 )*Y-1.02790452049013E-04 )*Y+ - 2.59924221372643E-03 )*Y-4.35712368303551E-02 )*Y+ - 5.62170709585029E-01; - RT5 = ((((((((((( 1.17976126840060E-14*Y+1.24156229350669E-13)*Y- - 3.892741622280E-12)*Y-7.755793199043E-12)*Y+ - 9.492190032313E-10)*Y-4.98680128123353E-09 )*Y- - 1.81502268782664E-07 )*Y+2.69463269394888E-06 )*Y+ - 2.50032154421640E-05 )*Y-1.33684303917681E-03 )*Y+ - 2.29121951862538E-02 )*Y-2.45653725061323E-01 )*Y+ - 1.89999883453047E+00; - WW1 = (((((((((( 1.74841995087592E-15*Y-6.95671892641256E-16)*Y- - 3.000659497257E-13)*Y+2.021279817961E-13)*Y+ - 3.853596935400E-11)*Y+1.461418533652E-10)*Y- - 1.014517563435E-08)*Y+1.132736008979E-07)*Y- - 2.86605475073259E-06 )*Y+1.21958354908768E-04 )*Y- - 3.86293751153466E-03 )*Y+1.45298342081522E-01; - WW2 = ((((((((((-1.11199320525573E-15*Y+1.85007587796671E-15)*Y+ - 1.220613939709E-13)*Y+1.275068098526E-12)*Y- - 5.341838883262E-11)*Y+6.161037256669E-10)*Y- - 1.009147879750E-08)*Y+2.907862965346E-07)*Y- - 6.12300038720919E-06 )*Y+1.00104454489518E-04 )*Y- - 1.80677298502757E-03 )*Y+5.78009914536630E-02; - WW3 = ((((((((((-9.49816486853687E-16*Y+6.67922080354234E-15)*Y+ - 2.606163540537E-15)*Y+1.983799950150E-12)*Y- - 5.400548574357E-11)*Y+6.638043374114E-10)*Y- - 8.799518866802E-09)*Y+1.791418482685E-07)*Y- - 2.96075397351101E-06 )*Y+3.38028206156144E-05 )*Y- - 3.58426847857878E-04 )*Y+8.39213709428516E-03; - WW4 = ((((((((((( 1.33829971060180E-17*Y-3.44841877844140E-16)*Y+ - 4.745009557656E-15)*Y-6.033814209875E-14)*Y+ - 1.049256040808E-12)*Y-1.70859789556117E-11 )*Y+ - 2.15219425727959E-10 )*Y-2.52746574206884E-09 )*Y+ - 3.27761714422960E-08 )*Y-3.90387662925193E-07 )*Y+ - 3.46340204593870E-06 )*Y-2.43236345136782E-05 )*Y+ - 3.54846978585226E-04; - WW5 = ((((((((((((( 2.69412277020887E-20*Y-4.24837886165685E-19)* - Y+6.030500065438E-18)*Y-9.069722758289E-17)*Y+ - 1.246599177672E-15)*Y-1.56872999797549E-14 )*Y+ - 1.87305099552692E-13 )*Y-2.09498886675861E-12 )*Y+ - 2.11630022068394E-11 )*Y-1.92566242323525E-10 )*Y+ - 1.62012436344069E-09 )*Y-1.23621614171556E-08 )*Y+ - 7.72165684563049E-08 )*Y-3.59858901591047E-07 )*Y+ - 2.43682618601000E-06; - } else if (X < 25.0) { - Y = X-22.5E+00; - RT1 = (((((((((-1.13927848238726E-15*Y+7.39404133595713E-15)*Y+ - 1.445982921243E-13)*Y-2.676703245252E-12)*Y+ - 5.823521627177E-12)*Y+2.17264723874381E-10 )*Y+ - 3.56242145897468E-09 )*Y-3.03763737404491E-07 )*Y+ - 9.46859114120901E-06 )*Y-2.30896753853196E-04 )*Y+ - 5.24663913001114E-03; - RT2 = (((((((((( 2.89872355524581E-16*Y-1.22296292045864E-14)*Y+ - 6.184065097200E-14)*Y+1.649846591230E-12)*Y- - 2.729713905266E-11)*Y+3.709913790650E-11)*Y+ - 2.216486288382E-09)*Y+4.616160236414E-08)*Y- - 3.32380270861364E-06 )*Y+9.84635072633776E-05 )*Y- - 2.30092118015697E-03 )*Y+5.00845183695073E-02; - RT3 = (((((((((( 1.97068646590923E-15*Y-4.89419270626800E-14)*Y+ - 1.136466605916E-13)*Y+7.546203883874E-12)*Y- - 9.635646767455E-11)*Y-8.295965491209E-11)*Y+ - 7.534109114453E-09)*Y+2.699970652707E-07)*Y- - 1.42982334217081E-05 )*Y+3.78290946669264E-04 )*Y- - 8.03133015084373E-03 )*Y+1.58689469640791E-01; - RT4 = (((((((((( 1.33642069941389E-14*Y-1.55850612605745E-13)*Y- - 7.522712577474E-13)*Y+3.209520801187E-11)*Y- - 2.075594313618E-10)*Y-2.070575894402E-09)*Y+ - 7.323046997451E-09)*Y+1.851491550417E-06)*Y- - 6.37524802411383E-05 )*Y+1.36795464918785E-03 )*Y- - 2.42051126993146E-02 )*Y+3.97847167557815E-01; - RT5 = ((((((((((-6.07053986130526E-14*Y+1.04447493138843E-12)*Y- - 4.286617818951E-13)*Y-2.632066100073E-10)*Y+ - 4.804518986559E-09)*Y-1.835675889421E-08)*Y- - 1.068175391334E-06)*Y+3.292234974141E-05)*Y- - 5.94805357558251E-04 )*Y+8.29382168612791E-03 )*Y- - 9.93122509049447E-02 )*Y+1.09857804755042E+00; - WW1 = (((((((((-9.10338640266542E-15*Y+1.00438927627833E-13)*Y+ - 7.817349237071E-13)*Y-2.547619474232E-11)*Y+ - 1.479321506529E-10)*Y+1.52314028857627E-09 )*Y+ - 9.20072040917242E-09 )*Y-2.19427111221848E-06 )*Y+ - 8.65797782880311E-05 )*Y-2.82718629312875E-03 )*Y+ - 1.28718310443295E-01; - WW2 = ((((((((( 5.52380927618760E-15*Y-6.43424400204124E-14)*Y- - 2.358734508092E-13)*Y+8.261326648131E-12)*Y+ - 9.229645304956E-11)*Y-5.68108973828949E-09 )*Y+ - 1.22477891136278E-07 )*Y-2.11919643127927E-06 )*Y+ - 4.23605032368922E-05 )*Y-1.14423444576221E-03 )*Y+ - 5.06607252890186E-02; - WW3 = ((((((((( 3.99457454087556E-15*Y-5.11826702824182E-14)*Y- - 4.157593182747E-14)*Y+4.214670817758E-12)*Y+ - 6.705582751532E-11)*Y-3.36086411698418E-09 )*Y+ - 6.07453633298986E-08 )*Y-7.40736211041247E-07 )*Y+ - 8.84176371665149E-06 )*Y-1.72559275066834E-04 )*Y+ - 7.16639814253567E-03; - WW4 = (((((((((((-2.14649508112234E-18*Y-2.45525846412281E-18)*Y+ - 6.126212599772E-16)*Y-8.526651626939E-15)*Y+ - 4.826636065733E-14)*Y-3.39554163649740E-13 )*Y+ - 1.67070784862985E-11 )*Y-4.42671979311163E-10 )*Y+ - 6.77368055908400E-09 )*Y-7.03520999708859E-08 )*Y+ - 6.04993294708874E-07 )*Y-7.80555094280483E-06 )*Y+ - 2.85954806605017E-04; - WW5 = ((((((((((((-5.63938733073804E-21*Y+6.92182516324628E-20)*Y- - 1.586937691507E-18)*Y+3.357639744582E-17)*Y- - 4.810285046442E-16)*Y+5.386312669975E-15)*Y- - 6.117895297439E-14)*Y+8.441808227634E-13)*Y- - 1.18527596836592E-11 )*Y+1.36296870441445E-10 )*Y- - 1.17842611094141E-09 )*Y+7.80430641995926E-09 )*Y- - 5.97767417400540E-08 )*Y+1.65186146094969E-06; - } else if (X < 40) { - WW1 = sqrt(PIE4/X); - E = exp(-X); - RT1 = ((((((((-1.73363958895356E-06*X+1.19921331441483E-04)*X - - 1.59437614121125E-02)*X+1.13467897349442E+00)*X - - 4.47216460864586E+01)*X+1.06251216612604E+03)*X - - 1.52073917378512E+04)*X+1.20662887111273E+05)*X - - 4.07186366852475E+05)*E + R15/(X-R15); - RT2 = ((((((((-1.60102542621710E-05*X+1.10331262112395E-03)*X - - 1.50043662589017E-01)*X+1.05563640866077E+01)*X - - 4.10468817024806E+02)*X+9.62604416506819E+03)*X - - 1.35888069838270E+05)*X+1.06107577038340E+06)*X - - 3.51190792816119E+06)*E + R25/(X-R25); - RT3 = ((((((((-4.48880032128422E-05*X+2.69025112122177E-03)*X - - 4.01048115525954E-01)*X+2.78360021977405E+01)*X - - 1.04891729356965E+03)*X+2.36985942687423E+04)*X - - 3.19504627257548E+05)*X+2.34879693563358E+06)*X - - 7.16341568174085E+06)*E + R35/(X-R35); - RT4 = ((((((((-6.38526371092582E-05*X-2.29263585792626E-03)*X - - 7.65735935499627E-02)*X+9.12692349152792E+00)*X - - 2.32077034386717E+02)*X+2.81839578728845E+02)*X + - 9.59529683876419E+04)*X-1.77638956809518E+06)*X + - 1.02489759645410E+07)*E + R45/(X-R45); - RT5 = ((((((((-3.59049364231569E-05*X-2.25963977930044E-02)*X + - 1.12594870794668E+00)*X-4.56752462103909E+01)*X + - 1.05804526830637E+03)*X-1.16003199605875E+04)*X - - 4.07297627297272E+04)*X+2.22215528319857E+06)*X - - 1.61196455032613E+07)*E + R55/(X-R55); - WW5 = (((((((((-4.61100906133970E-10*X+1.43069932644286E-07)*X - - 1.63960915431080E-05)*X+1.15791154612838E-03)*X - - 5.30573476742071E-02)*X+1.61156533367153E+00)*X - - 3.23248143316007E+01)*X+4.12007318109157E+02)*X - - 3.02260070158372E+03)*X+9.71575094154768E+03)*E + W55*WW1; - WW4 = (((((((((-2.40799435809950E-08*X+8.12621667601546E-06)*X - - 9.04491430884113E-04)*X+6.37686375770059E-02)*X - - 2.96135703135647E+00)*X+9.15142356996330E+01)*X - - 1.86971865249111E+03)*X+2.42945528916947E+04)*X - - 1.81852473229081E+05)*X+5.96854758661427E+05)*E + W45*WW1; - WW3 = (((((((( 1.83574464457207E-05*X-1.54837969489927E-03)*X + - 1.18520453711586E-01)*X-6.69649981309161E+00)*X + - 2.44789386487321E+02)*X-5.68832664556359E+03)*X + - 8.14507604229357E+04)*X-6.55181056671474E+05)*X + - 2.26410896607237E+06)*E + W35*WW1; - WW2 = (((((((( 2.77778345870650E-05*X-2.22835017655890E-03)*X + - 1.61077633475573E-01)*X-8.96743743396132E+00)*X + - 3.28062687293374E+02)*X-7.65722701219557E+03)*X + - 1.10255055017664E+05)*X-8.92528122219324E+05)*X + - 3.10638627744347E+06)*E + W25*WW1; - WW1 = WW1-0.01962E+00*E-WW2-WW3-WW4-WW5; - } else if (X < 59.0) { - WW1 = sqrt(PIE4/X); - XXX = X * X * X; - E = XXX*exp(-X); - RT1 = (((-2.43758528330205E-02*X+2.07301567989771E+00)*X - - 6.45964225381113E+01)*X+7.14160088655470E+02)*E + R15/(X-R15); - RT2 = (((-2.28861955413636E-01*X+1.93190784733691E+01)*X - - 5.99774730340912E+02)*X+6.61844165304871E+03)*E + R25/(X-R25); - RT3 = (((-6.95053039285586E-01*X+5.76874090316016E+01)*X - - 1.77704143225520E+03)*X+1.95366082947811E+04)*E + R35/(X-R35); - RT4 = (((-1.58072809087018E+00*X+1.27050801091948E+02)*X - - 3.86687350914280E+03)*X+4.23024828121420E+04)*E + R45/(X-R45); - RT5 = (((-3.33963830405396E+00*X+2.51830424600204E+02)*X - - 7.57728527654961E+03)*X+8.21966816595690E+04)*E + R55/(X-R55); - E = XXX*E; - WW5 = (( 1.35482430510942E-08*X-3.27722199212781E-07)*X + - 2.41522703684296E-06)*E + W55*WW1; - WW4 = (( 1.23464092261605E-06*X-3.55224564275590E-05)*X + - 3.03274662192286E-04)*E + W45*WW1; - WW3 = (( 1.34547929260279E-05*X-4.19389884772726E-04)*X + - 3.87706687610809E-03)*E + W35*WW1; - WW2 = (( 2.09539509123135E-05*X-6.87646614786982E-04)*X + - 6.68743788585688E-03)*E + W25*WW1; - WW1 = WW1-WW2-WW3-WW4-WW5; - } else { - WW1 = sqrt(PIE4/X); - RT1 = R15/(X-R15); - RT2 = R25/(X-R25); - RT3 = R35/(X-R35); - RT4 = R45/(X-R45); - RT5 = R55/(X-R55); - WW2 = W25*WW1; - WW3 = W35*WW1; - WW4 = W45*WW1; - WW5 = W55*WW1; - WW1 = WW1-WW2-WW3-WW4-WW5; - } - roots[0] = RT1; - roots[1] = RT2; - roots[2] = RT3; - roots[3] = RT4; - roots[4] = RT5; - weights[0] = WW1; - weights[1] = WW2; - weights[2] = WW3; - weights[3] = WW4; - weights[4] = WW5; - return 0; -} - -#define POLYNOMIAL_VALUE1(p, a, order, x) \ -p = a[order]; \ -for (i = 1; i <= order; i++) { \ - p = p * x + a[order-i]; \ -} - -#define SET_ZERO(a, n, start) \ - for (k = start; k < n; ++k) { \ - for (i = 0; i < n; ++i) { \ - a[i + k * n] = 0; \ - } \ - } \ - -static int R_dsmit(double *cs, double *fmt_ints, int n) -{ - int i, j, k; - double fac, dot, tmp; - double v[MXRYSROOTS]; - - fac = -fmt_ints[1] / fmt_ints[0]; - tmp = fmt_ints[2] + fac * fmt_ints[1]; - if (tmp <= 0) { - fprintf(stderr, "libcint::rys_roots negative value in sqrt for roots %d (j=1)\n", n-1); - SET_ZERO(cs, n, 1); - return 1; - } - tmp = 1 / sqrt(tmp); - cs[0+0*n] = 1 / sqrt(fmt_ints[0]); - cs[0+1*n] = fac * tmp; - cs[1+1*n] = tmp; - - for (j = 2; j < n; ++j) { - for (k = 0; k < j; ++k) { - v[k] = 0; - } - fac = fmt_ints[j + j]; - for (k = 0; k < j; ++k) { - dot = 0; - for (i = 0; i <= k; ++i) { - dot += cs[i + k * n] * fmt_ints[i+j]; - } - for (i = 0; i <= k; ++i) { - v[i] -= dot * cs[i + k * n]; - } - fac -= dot * dot; - } - - if (fac <= 0) { - - SET_ZERO(cs, n, j); - if (fac == 0) { - return 0; - } - fprintf(stderr, "libcint::rys_roots negative value in sqrt for roots %d (j=%d)\n", n-1, j); - return j; - } - fac = 1 / sqrt(fac); - cs[j + j * n] = fac; - for (k = 0; k < j; ++k) { - cs[k + j * n] = fac * v[k]; - } - } - return 0; -} - -static int _rdk_rys_roots(int nroots, double *fmt_ints, - double *roots, double *weights) -{ - int i, k, j, order; - int nroots1 = nroots + 1; - double rt[MXRYSROOTS + MXRYSROOTS * MXRYSROOTS]; - double *cs = rt + nroots1; - double *a; - double root, poly, dum; - - - if (fmt_ints[0] == 0) { - for (k = 0; k < nroots; ++k) { - roots[k] = 0; - weights[k] = 0; - } - return 0; - } - if (nroots == 1) { - roots[0] = fmt_ints[1] / (fmt_ints[0] - fmt_ints[1]); - weights[0] = fmt_ints[0]; - return 0; - } - - int error = R_dsmit(cs, fmt_ints, nroots1); - if (error) { - return 1; - } - error = _CINT_polynomial_roots(rt, cs, nroots); - if (error) { - return error; - } - - for (k = 0; k < nroots; ++k) { - root = rt[k]; - - - - - if (root == 1) { - roots[k] = 0; - weights[k] = 0; - continue; - } - - dum = 1 / fmt_ints[0]; - for (j = 1; j < nroots; ++j) { - order = j; - a = cs + j * nroots1; - - POLYNOMIAL_VALUE1(poly, a, order, root); - dum += poly * poly; - } - roots[k] = root / (1 - root); - weights[k] = 1 / dum; - } - return 0; -} - -int CINTrys_schmidt(int nroots, double x, double lower, double *roots, double *weights) -{ - double fmt_ints[MXRYSROOTS*2]; - if (lower == 0) { - gamma_inc_like(fmt_ints, x, nroots*2); - } else { - fmt_erfc_like(fmt_ints, x, lower, nroots*2); - } - return _rdk_rys_roots(nroots, fmt_ints, roots, weights); -} - -#ifdef HAVE_SQRTL -#define SQRTL sqrtl -#else -static long double c99_sqrtl(long double x) -{ - long double z = sqrt(x); - - - - return (z*z + x)/(z * 2); -} -#define SQRTL c99_sqrtl -#endif - -#ifdef HAVE_EXPL -#define EXPL expl -#else - - -static long double c99_expl(long double x) -{ - return exp(x); -} -#define EXPL c99_expl -#endif - -static int R_lsmit(long double *cs, long double *fmt_ints, int n) -{ - int i, j, k; - long double fac, dot, tmp; - long double v[MXRYSROOTS]; - - fac = -fmt_ints[1] / fmt_ints[0]; - tmp = fmt_ints[2] + fac * fmt_ints[1]; - if (tmp <= 0) { - fprintf(stderr, "libcint::rys_roots negative value in sqrtl for roots %d (j=1)\n", n-1); - SET_ZERO(cs, n, 1); - return 1; - } - tmp = 1 / SQRTL(tmp); - cs[0+0*n] = 1 / SQRTL(fmt_ints[0]); - cs[0+1*n] = fac * tmp; - cs[1+1*n] = tmp; - - for (j = 2; j < n; ++j) { - for (k = 0; k < j; ++k) { - v[k] = 0; - } - fac = fmt_ints[j + j]; - for (k = 0; k < j; ++k) { - dot = 0; - for (i = 0; i <= k; ++i) { - dot += cs[i + k * n] * fmt_ints[i+j]; - } - for (i = 0; i <= k; ++i) { - v[i] -= dot * cs[i + k * n]; - } - fac -= dot * dot; - } - - if (fac <= 0) { - - SET_ZERO(cs, n, j); - if (fac == 0) { - return 0; - } - fprintf(stderr, "libcint::rys_roots negative value in sqrtl for roots %d (j=%d)\n", n-1, j); - return j; - } - fac = 1 / SQRTL(fac); - cs[j + j * n] = fac; - for (k = 0; k < j; ++k) { - cs[k + j * n] = fac * v[k]; - } - } - return 0; -} - -int CINTlrys_schmidt(int nroots, double x, double lower, double *roots, double *weights) -{ - int i, k, j, order, error; - int nroots1 = nroots + 1; - long double fmt_ints[MXRYSROOTS * 2 + MXRYSROOTS * MXRYSROOTS]; - long double *qcs = fmt_ints + nroots1 * 2; - double rt[MXRYSROOTS + MXRYSROOTS * MXRYSROOTS]; - double *cs = rt + nroots; - double *a; - double root, poly, dum, dum0; - - if (lower == 0) { - lgamma_inc_like(fmt_ints, x, nroots*2); - } else { - fmt_lerfc_like(fmt_ints, x, lower, nroots*2); - } - - if (fmt_ints[0] == 0) { - for (k = 0; k < nroots; ++k) { - roots[k] = 0; - weights[k] = 0; - } - return 0; - } - - if (nroots == 1) { - rt[0] = fmt_ints[1] / fmt_ints[0]; - } else { - error = R_lsmit(qcs, fmt_ints, nroots1); - if (error) { - return error; - } - for (k = 1; k < nroots1; k++) { - for (i = 0; i <= k; i++) { - cs[k * nroots1 + i] = qcs[k * nroots1 + i]; - } - } - - error = _CINT_polynomial_roots(rt, cs, nroots); - if (error) { - return error; - } - } - - dum0 = 1 / fmt_ints[0]; - for (k = 0; k < nroots; ++k) { - root = rt[k]; - if (root == 1) { - roots[k] = 0; - weights[k] = 0; - continue; - } - - dum = dum0; - for (j = 1; j < nroots; ++j) { - order = j; - a = cs + j * nroots1; - - POLYNOMIAL_VALUE1(poly, a, order, root); - dum += poly * poly; - } - roots[k] = root / (1 - root); - weights[k] = 1 / dum; - } - return 0; -} - -#ifdef HAVE_QUADMATH_H -static int R_qsmit(__float128 *cs, __float128 *fmt_ints, int n) -{ - int i, j, k; - __float128 fac, dot, tmp; - __float128 v[MXRYSROOTS]; - - fac = -fmt_ints[1] / fmt_ints[0]; - tmp = fmt_ints[2] + fac * fmt_ints[1]; - if (tmp <= 0) { - fprintf(stderr, "libcint::rys_roots negative value in sqrtq for roots %d (j=1)\n", n-1); - SET_ZERO(cs, n, 1); - return 1; - } - - - tmp = 1 / sqrt(tmp); - cs[0+0*n] = 1 / sqrt(fmt_ints[0]); - cs[0+1*n] = fac * tmp; - cs[1+1*n] = tmp; - - for (j = 2; j < n; ++j) { - for (k = 0; k < j; ++k) { - v[k] = 0; - } - fac = fmt_ints[j + j]; - for (k = 0; k < j; ++k) { - dot = 0; - for (i = 0; i <= k; ++i) { - dot += cs[i + k * n] * fmt_ints[i+j]; - } - for (i = 0; i <= k; ++i) { - v[i] -= dot * cs[i + k * n]; - } - fac -= dot * dot; - } - - if (fac <= 0) { - - SET_ZERO(cs, n, j); - if (fac == 0) { - return 0; - } - fprintf(stderr, "libcint::rys_roots negative value in sqrtq for roots %d (j=%d)\n", n-1, j); - return j; - } - - fac = 1.q / sqrt(fac); - cs[j + j * n] = fac; - for (k = 0; k < j; ++k) { - cs[k + j * n] = fac * v[k]; - } - } - return 0; -} - -int CINTqrys_schmidt(int nroots, double x, double lower, double *roots, double *weights) -{ - int i, k, j, order, error; - int nroots1 = nroots + 1; - __float128 fmt_ints[MXRYSROOTS * 2 + MXRYSROOTS * MXRYSROOTS]; - __float128 *qcs = fmt_ints + nroots1 * 2; - double rt[MXRYSROOTS + MXRYSROOTS * MXRYSROOTS]; - double *cs = rt + nroots; - double *a; - double root, poly, dum, dum0; - - if (lower == 0) { - - } else { - fmt_qerfc_like(fmt_ints, x, lower, nroots*2); - } - - if (fmt_ints[0] == 0) { - for (k = 0; k < nroots; ++k) { - roots[k] = 0; - weights[k] = 0; - } - return 0; - } - - if (nroots == 1) { - rt[0] = fmt_ints[1] / fmt_ints[0]; - } else { - error = R_qsmit(qcs, fmt_ints, nroots1); - if (error) { - return error; - } - for (k = 1; k < nroots1; k++) { - for (i = 0; i <= k; i++) { - cs[k * nroots1 + i] = qcs[k * nroots1 + i]; - } - } - error = _CINT_polynomial_roots(rt, cs, nroots); - if (error) { - return error; - } - } - - dum0 = 1 / fmt_ints[0]; - for (k = 0; k < nroots; ++k) { - root = rt[k]; - if (root == 1) { - roots[k] = 0; - weights[k] = 0; - continue; - } - - dum = dum0; - for (j = 1; j < nroots; ++j) { - order = j; - a = cs + j * nroots1; - - POLYNOMIAL_VALUE1(poly, a, order, root); - dum += poly * poly; - } - roots[k] = root / (1 - root); - weights[k] = 1 / dum; - } - return 0; -} - -#endif - - -#include -#include -#include - -void CINTinit_int3c1e_EnvVars(CINTEnvVars *envs, FINT *ng, FINT *shls, - FINT *atm, FINT natm, FINT *bas, FINT nbas, double *env) -{ - envs->natm = natm; - envs->nbas = nbas; - envs->atm = atm; - envs->bas = bas; - envs->env = env; - envs->shls = shls; - - const FINT i_sh = shls[0]; - const FINT j_sh = shls[1]; - const FINT k_sh = shls[2]; - envs->i_l = bas(ANG_OF, i_sh); - envs->j_l = bas(ANG_OF, j_sh); - envs->k_l = bas(ANG_OF, k_sh); - envs->l_l = 0; - envs->x_ctr[0] = bas(NCTR_OF, i_sh); - envs->x_ctr[1] = bas(NCTR_OF, j_sh); - envs->x_ctr[2] = bas(NCTR_OF, k_sh); - envs->x_ctr[3] = 1; - envs->nfi = (envs->i_l+1)*(envs->i_l+2)/2; - envs->nfj = (envs->j_l+1)*(envs->j_l+2)/2; - envs->nfk = (envs->k_l+1)*(envs->k_l+2)/2; - envs->nfl = 1; - envs->nf = envs->nfi * envs->nfj * envs->nfk; - - envs->ri = env + atm(PTR_COORD, bas(ATOM_OF, i_sh)); - envs->rj = env + atm(PTR_COORD, bas(ATOM_OF, j_sh)); - envs->rk = env + atm(PTR_COORD, bas(ATOM_OF, k_sh)); - - envs->gbits = ng[GSHIFT]; - envs->ncomp_e1 = ng[POS_E1]; - envs->ncomp_e2 = 0; - envs->ncomp_tensor = ng[TENSOR]; - - envs->li_ceil = envs->i_l + ng[IINC]; - envs->lj_ceil = envs->j_l + ng[JINC]; - envs->lk_ceil = envs->k_l + ng[KINC]; - envs->ll_ceil = 0; - envs->nrys_roots =(envs->li_ceil + envs->lj_ceil + envs->lk_ceil)/2 + 1; - - envs->common_factor = SQRTPI * M_PI - * CINTcommon_fac_sp(envs->i_l) * CINTcommon_fac_sp(envs->j_l) - * CINTcommon_fac_sp(envs->k_l); - if (env[PTR_EXPCUTOFF] == 0) { - envs->expcutoff = EXPCUTOFF; - } else { - envs->expcutoff = MAX(MIN_EXPCUTOFF, env[PTR_EXPCUTOFF]); - } - - FINT dli = envs->li_ceil + 1; - FINT dlj = envs->lj_ceil + envs->lk_ceil + 1; - FINT dlk = envs->lk_ceil + 1; - envs->g_stride_i = 1; - envs->g_stride_j = dli; - envs->g_stride_k = dli * dlj; - envs->g_stride_l = envs->g_stride_k; - FINT nmax = envs->li_ceil + dlj; - envs->g_size = MAX(dli*dlj*dlk, dli*nmax); - - envs->rirj[0] = envs->ri[0] - envs->rj[0]; - envs->rirj[1] = envs->ri[1] - envs->rj[1]; - envs->rirj[2] = envs->ri[2] - envs->rj[2]; -} - -void CINTg3c1e_index_xyz(FINT *idx, const CINTEnvVars *envs) -{ - const FINT i_l = envs->i_l; - const FINT j_l = envs->j_l; - const FINT k_l = envs->k_l; - const FINT nfi = envs->nfi; - const FINT nfj = envs->nfj; - const FINT nfk = envs->nfk; - const FINT dj = envs->g_stride_j; - const FINT dk = envs->g_stride_k; - FINT i, j, k, n; - FINT ofx, ofjx, ofkx; - FINT ofy, ofjy, ofky; - FINT ofz, ofjz, ofkz; - FINT i_nx[CART_MAX], i_ny[CART_MAX], i_nz[CART_MAX]; - FINT j_nx[CART_MAX], j_ny[CART_MAX], j_nz[CART_MAX]; - FINT k_nx[CART_MAX], k_ny[CART_MAX], k_nz[CART_MAX]; - - CINTcart_comp(i_nx, i_ny, i_nz, i_l); - CINTcart_comp(j_nx, j_ny, j_nz, j_l); - CINTcart_comp(k_nx, k_ny, k_nz, k_l); - - ofx = 0; - ofy = envs->g_size; - ofz = envs->g_size * 2; - n = 0; - for (k = 0; k < nfk; k++) { - ofkx = ofx + dk * k_nx[k]; - ofky = ofy + dk * k_ny[k]; - ofkz = ofz + dk * k_nz[k]; - for (j = 0; j < nfj; j++) { - ofjx = ofkx + dj * j_nx[j]; - ofjy = ofky + dj * j_ny[j]; - ofjz = ofkz + dj * j_nz[j]; - for (i = 0; i < nfi; i++) { - idx[n+0] = ofjx + i_nx[i]; - idx[n+1] = ofjy + i_ny[i]; - idx[n+2] = ofjz + i_nz[i]; - n += 3; - } - } - } -} - - -void CINTg3c1e_nuc(double *g, double ai, double aj, double ak, double *rijk, - double *cr, double t2, CINTEnvVars *envs) -{ - const FINT li = envs->li_ceil; - const FINT lj = envs->lj_ceil; - const FINT lk = envs->lk_ceil; - const FINT nmax = li + lj + lk; - const FINT mmax = lj + lk; - double *gx = g; - double *gy = g + envs->g_size; - double *gz = g + envs->g_size * 2; - gx[0] = 1; - gy[0] = 1; - gz[0] = 2/SQRTPI * envs->fac[0]; - if (nmax == 0) { - return; - } - - FINT dj = li + 1; - const FINT dk = envs->g_stride_k; - const double aijk = ai + aj + ak; - const double *rj = envs->rj; - const double *rk = envs->rk; - FINT i, j, k, off; - const double *rirj = envs->rirj; - double rjrk[3], rjr0[3]; - - rjrk[0] = rj[0] - rk[0]; - rjrk[1] = rj[1] - rk[1]; - rjrk[2] = rj[2] - rk[2]; - - rjr0[0] = rj[0] - (rijk[0] + t2 * (cr[0] - rijk[0])); - rjr0[1] = rj[1] - (rijk[1] + t2 * (cr[1] - rijk[1])); - rjr0[2] = rj[2] - (rijk[2] + t2 * (cr[2] - rijk[2])); - - gx[dj] = -rjr0[0] * gx[0]; - gy[dj] = -rjr0[1] * gy[0]; - gz[dj] = -rjr0[2] * gz[0]; - - const double aijk1 = .5 * (1 - t2) / aijk; - for (j = 1; j < nmax; j++) { - gx[(j+1)*dj] = aijk1 * j * gx[(j-1)*dj] - rjr0[0] * gx[j*dj]; - gy[(j+1)*dj] = aijk1 * j * gy[(j-1)*dj] - rjr0[1] * gy[j*dj]; - gz[(j+1)*dj] = aijk1 * j * gz[(j-1)*dj] - rjr0[2] * gz[j*dj]; - } - - for (i = 1; i <= li; i++) { - for (j = 0; j <= nmax-i; j++) { - gx[i+j*dj] = gx[i-1+(j+1)*dj] - rirj[0] * gx[i-1+j*dj]; - gy[i+j*dj] = gy[i-1+(j+1)*dj] - rirj[1] * gy[i-1+j*dj]; - gz[i+j*dj] = gz[i-1+(j+1)*dj] - rirj[2] * gz[i-1+j*dj]; - } - } - - dj = envs->g_stride_j; - for (k = 1; k <= lk; k++) { - for (j = 0; j <= mmax-k; j++) { - off = k * dk + j * dj; - for (i = off; i <= off+li; i++) { - gx[i] = gx[i+dj-dk] + rjrk[0] * gx[i-dk]; - gy[i] = gy[i+dj-dk] + rjrk[1] * gy[i-dk]; - gz[i] = gz[i+dj-dk] + rjrk[2] * gz[i-dk]; - } - } - } -} - -void CINTnabla1i_3c1e(double *f, const double *g, - const FINT li, const FINT lj, const FINT lk, - const CINTEnvVars *envs) -{ - const FINT dj = envs->g_stride_j; - const FINT dk = envs->g_stride_k; - const double ai2 = -2 * envs->ai[0]; - FINT i, j, k, ptr; - const double *gx = g; - const double *gy = g + envs->g_size; - const double *gz = g + envs->g_size * 2; - double *fx = f; - double *fy = f + envs->g_size; - double *fz = f + envs->g_size * 2; - - for (k = 0; k <= lk; k++) { - for (j = 0; j <= lj; j++) { - ptr = dj * j + dk * k; - - fx[ptr] = ai2 * gx[ptr+1]; - fy[ptr] = ai2 * gy[ptr+1]; - fz[ptr] = ai2 * gz[ptr+1]; - - for (i = 1; i <= li; i++) { - fx[ptr+i] = i * gx[ptr+i-1] + ai2 * gx[ptr+i+1]; - fy[ptr+i] = i * gy[ptr+i-1] + ai2 * gy[ptr+i+1]; - fz[ptr+i] = i * gz[ptr+i-1] + ai2 * gz[ptr+i+1]; - } - } } -} - -void CINTnabla1j_3c1e(double *f, const double *g, - const FINT li, const FINT lj, const FINT lk, - const CINTEnvVars *envs) -{ - const FINT dj = envs->g_stride_j; - const FINT dk = envs->g_stride_k; - const double aj2 = -2 * envs->aj[0]; - FINT i, j, k, ptr; - const double *gx = g; - const double *gy = g + envs->g_size; - const double *gz = g + envs->g_size * 2; - double *fx = f; - double *fy = f + envs->g_size; - double *fz = f + envs->g_size * 2; - - for (k = 0; k <= lk; k++) { - ptr = dk * k; - - for (i = ptr; i <= ptr+li; i++) { - fx[i] = aj2 * gx[i+dj]; - fy[i] = aj2 * gy[i+dj]; - fz[i] = aj2 * gz[i+dj]; - } - - for (j = 1; j <= lj; j++) { - ptr = dj * j + dk * k; - for (i = ptr; i <= ptr+li; i++) { - fx[i] = j * gx[i-dj] + aj2 * gx[i+dj]; - fy[i] = j * gy[i-dj] + aj2 * gy[i+dj]; - fz[i] = j * gz[i-dj] + aj2 * gz[i+dj]; - } - } - } -} - -void CINTnabla1k_3c1e(double *f, const double *g, - const FINT li, const FINT lj, const FINT lk, - const CINTEnvVars *envs) -{ - const FINT dj = envs->g_stride_j; - const FINT dk = envs->g_stride_k; - const double ak2 = -2 * envs->ak[0]; - FINT i, j, k, ptr; - const double *gx = g; - const double *gy = g + envs->g_size; - const double *gz = g + envs->g_size * 2; - double *fx = f; - double *fy = f + envs->g_size; - double *fz = f + envs->g_size * 2; - - for (j = 0; j <= lj; j++) { - ptr = dj * j; - for (i = ptr; i <= ptr+li; i++) { - fx[i] = ak2 * gx[i+dk]; - fy[i] = ak2 * gy[i+dk]; - fz[i] = ak2 * gz[i+dk]; - } - } - for (k = 1; k <= lk; k++) { - for (j = 0; j <= lj; j++) { - ptr = dj * j + dk * k; - for (i = ptr; i <= ptr+li; i++) { - fx[i] = k * gx[i-dk] + ak2 * gx[i+dk]; - fy[i] = k * gy[i-dk] + ak2 * gy[i+dk]; - fz[i] = k * gz[i-dk] + ak2 * gz[i+dk]; - } - } - } -} - -void CINTx1i_3c1e(double *f, const double *g, const double *ri, - const FINT li, const FINT lj, const FINT lk, - const CINTEnvVars *envs) -{ - FINT i, j, k, ptr; - const FINT dj = envs->g_stride_j; - const FINT dk = envs->g_stride_k; - const double *gx = g; - const double *gy = g + envs->g_size; - const double *gz = g + envs->g_size * 2; - double *fx = f; - double *fy = f + envs->g_size; - double *fz = f + envs->g_size * 2; - - for (k = 0; k <= lk; k++) { - for (j = 0; j <= lj; j++) { - ptr = dj * j + dk * k; - for (i = ptr; i <= ptr+li; i++) { - fx[i] = gx[i+1] + ri[0] * gx[i]; - fy[i] = gy[i+1] + ri[1] * gy[i]; - fz[i] = gz[i+1] + ri[2] * gz[i]; - } - } } -} - -void CINTx1j_3c1e(double *f, const double *g, const double *rj, - const FINT li, const FINT lj, const FINT lk, - const CINTEnvVars *envs) -{ - FINT i, j, k, ptr; - const FINT dj = envs->g_stride_j; - const FINT dk = envs->g_stride_k; - const double *gx = g; - const double *gy = g + envs->g_size; - const double *gz = g + envs->g_size * 2; - double *fx = f; - double *fy = f + envs->g_size; - double *fz = f + envs->g_size * 2; - - for (k = 0; k <= lk; k++) { - for (j = 0; j <= lj; j++) { - ptr = dj * j + dk * k; - for (i = ptr; i <= ptr+li; i++) { - fx[i] = gx[i+dj] + rj[0] * gx[i]; - fy[i] = gy[i+dj] + rj[1] * gy[i]; - fz[i] = gz[i+dj] + rj[2] * gz[i]; - } - } } -} - -void CINTx1k_3c1e(double *f, const double *g, const double *rk, - const FINT li, const FINT lj, const FINT lk, - const CINTEnvVars *envs) -{ - FINT i, j, k, ptr; - const FINT dj = envs->g_stride_j; - const FINT dk = envs->g_stride_k; - const double *gx = g; - const double *gy = g + envs->g_size; - const double *gz = g + envs->g_size * 2; - double *fx = f; - double *fy = f + envs->g_size; - double *fz = f + envs->g_size * 2; - - for (k = 0; k <= lk; k++) { - for (j = 0; j <= lj; j++) { - ptr = dj * j + dk * k; - for (i = ptr; i <= ptr+li; i++) { - fx[i] = gx[i+dk] + rk[0] * gx[i]; - fy[i] = gy[i+dk] + rk[1] * gy[i]; - fz[i] = gz[i+dk] + rk[2] * gz[i]; - } - } } -} - - - -#define MAX(I,J) ((I) > (J) ? (I) : (J)) -#define MIN(I,J) ((I) < (J) ? (I) : (J)) - -int GTOmax_shell_dim(const int *ao_loc, const int *shls_slice, int ncenter) -{ - int i; - int i0 = shls_slice[0]; - int i1 = shls_slice[1]; - int di = 0; - for (i = 1; i < ncenter; i++) { - i0 = MIN(i0, shls_slice[i*2 ]); - i1 = MAX(i1, shls_slice[i*2+1]); - } - for (i = i0; i < i1; i++) { - di = MAX(di, ao_loc[i+1]-ao_loc[i]); - } - return di; -} -int GTOmax_cache_size(int (*intor)(), int *shls_slice, int ncenter, - int *atm, int natm, int *bas, int nbas, double *env) -{ - int i, n; - int i0 = shls_slice[0]; - int i1 = shls_slice[1]; - for (i = 1; i < ncenter; i++) { - i0 = MIN(i0, shls_slice[i*2 ]); - i1 = MAX(i1, shls_slice[i*2+1]); - } - int shls[4]; - int cache_size = 0; - for (i = i0; i < i1; i++) { - shls[0] = i; - shls[1] = i; - shls[2] = i; - shls[3] = i; - n = (*intor)(NULL, NULL, shls, atm, natm, bas, nbas, env, NULL, NULL); - cache_size = MAX(cache_size, n); - } - return cache_size; -} - - -void GTOnr2e_fill_s1(int (*intor)(), int (*fprescreen)(), - double *eri, double *buf, int comp, int ishp, int jshp, - int *shls_slice, int *ao_loc, CINTOpt *cintopt, - int *atm, int natm, int *bas, int nbas, double *env) -{ - int ish0 = shls_slice[0]; - int ish1 = shls_slice[1]; - int jsh0 = shls_slice[2]; - int jsh1 = shls_slice[3]; - int ksh0 = shls_slice[4]; - int ksh1 = shls_slice[5]; - int lsh0 = shls_slice[6]; - int lsh1 = shls_slice[7]; - int ni = ao_loc[ish1] - ao_loc[ish0]; - int nj = ao_loc[jsh1] - ao_loc[jsh0]; - int nk = ao_loc[ksh1] - ao_loc[ksh0]; - int nl = ao_loc[lsh1] - ao_loc[lsh0]; - size_t nij = ni * nj; - size_t nkl = nk * nl; - size_t neri = nij * nkl; - - int ish = ishp + ish0; - int jsh = jshp + jsh0; - int i0 = ao_loc[ish] - ao_loc[ish0]; - int j0 = ao_loc[jsh] - ao_loc[jsh0]; - eri += nkl * (i0 * nj + j0); - - int di = ao_loc[ish+1] - ao_loc[ish]; - int dj = ao_loc[jsh+1] - ao_loc[jsh]; - int dij = di * dj; - int k0, l0, dk, dl, dijk, dijkl; - int i, j, k, l, icomp; - int ksh, lsh; - int shls[4]; - double *eri0, *peri, *buf0, *pbuf, *cache; - - shls[0] = ish; - shls[1] = jsh; - - for (ksh = ksh0; ksh < ksh1; ksh++) { - for (lsh = lsh0; lsh < lsh1; lsh++) { - shls[2] = ksh; - shls[3] = lsh; - k0 = ao_loc[ksh] - ao_loc[ksh0]; - l0 = ao_loc[lsh] - ao_loc[lsh0]; - dk = ao_loc[ksh+1] - ao_loc[ksh]; - dl = ao_loc[lsh+1] - ao_loc[lsh]; - dijk = dij * dk; - dijkl = dijk * dl; - cache = buf + dijkl * comp; - if ((*fprescreen)(shls, atm, bas, env) && - (*intor)(buf, NULL, shls, atm, natm, bas, nbas, env, cintopt, cache)) { - eri0 = eri + k0*nl+l0; - buf0 = buf; - for (icomp = 0; icomp < comp; icomp++) { - for (i = 0; i < di; i++) { - for (j = 0; j < dj; j++) { - peri = eri0 + nkl*(i*nj+j); - for (k = 0; k < dk; k++) { - for (pbuf = buf0 + k*dij + j*di + i, - l = 0; l < dl; l++) { - peri[k*nl+l] = pbuf[l*dijk]; - } } - } } - buf0 += dijkl; - eri0 += neri; - } - } else { - eri0 = eri + k0*nl+l0; - for (icomp = 0; icomp < comp; icomp++) { - for (i = 0; i < di; i++) { - for (j = 0; j < dj; j++) { - peri = eri0 + nkl*(i*nj+j); - for (k = 0; k < dk; k++) { - for (l = 0; l < dl; l++) { - peri[k*nl+l] = 0; - } - } - } } - eri0 += neri; - } - } - } } -} - -void GTOnr2e_fill_s2ij(int (*intor)(), int (*fprescreen)(), - double *eri, double *buf, int comp, int ishp, int jshp, - int *shls_slice, int *ao_loc, CINTOpt *cintopt, - int *atm, int natm, int *bas, int nbas, double *env) -{ - if (ishp < jshp) { - return; - } - - int ish0 = shls_slice[0]; - int ish1 = shls_slice[1]; - int jsh0 = shls_slice[2]; - - int ksh0 = shls_slice[4]; - int ksh1 = shls_slice[5]; - int lsh0 = shls_slice[6]; - int lsh1 = shls_slice[7]; - int ni = ao_loc[ish1] - ao_loc[ish0]; - - int nk = ao_loc[ksh1] - ao_loc[ksh0]; - int nl = ao_loc[lsh1] - ao_loc[lsh0]; - size_t nij = ni * (ni+1) / 2; - size_t nkl = nk * nl; - size_t neri = nij * nkl; - - int ish = ishp + ish0; - int jsh = jshp + jsh0; - int i0 = ao_loc[ish] - ao_loc[ish0]; - int j0 = ao_loc[jsh] - ao_loc[jsh0]; - eri += nkl * (i0*(i0+1)/2 + j0); - - int di = ao_loc[ish+1] - ao_loc[ish]; - int dj = ao_loc[jsh+1] - ao_loc[jsh]; - int dij = di * dj; - int k0, l0, dk, dl, dijk, dijkl; - int i, j, k, l, icomp; - int ksh, lsh; - int shls[4]; - double *eri0, *peri0, *peri, *buf0, *pbuf, *cache; - - shls[0] = ish; - shls[1] = jsh; - - for (ksh = ksh0; ksh < ksh1; ksh++) { - for (lsh = lsh0; lsh < lsh1; lsh++) { - shls[2] = ksh; - shls[3] = lsh; - k0 = ao_loc[ksh] - ao_loc[ksh0]; - l0 = ao_loc[lsh] - ao_loc[lsh0]; - dk = ao_loc[ksh+1] - ao_loc[ksh]; - dl = ao_loc[lsh+1] - ao_loc[lsh]; - dijk = dij * dk; - dijkl = dijk * dl; - cache = buf + dijkl * comp; - if ((*fprescreen)(shls, atm, bas, env) && - (*intor)(buf, NULL, shls, atm, natm, bas, nbas, env, cintopt, cache)) { - eri0 = eri + k0*nl+l0; - buf0 = buf; - for (icomp = 0; icomp < comp; icomp++) { - peri0 = eri0; - if (ishp > jshp) { - for (i = 0; i < di; i++, peri0+=nkl*(i0+i)) { - for (j = 0; j < dj; j++) { - peri = peri0 + nkl*j; - for (k = 0; k < dk; k++) { - for (pbuf = buf0 + k*dij + j*di + i, - l = 0; l < dl; l++) { - peri[k*nl+l] = pbuf[l*dijk]; - } } - } } - } else { - for (i = 0; i < di; i++, peri0+=nkl*(i0+i)) { - for (j = 0; j <= i; j++) { - peri = peri0 + nkl*j; - for (k = 0; k < dk; k++) { - for (pbuf = buf0 + k*dij + j*di + i, - l = 0; l < dl; l++) { - peri[k*nl+l] = pbuf[l*dijk]; - } } - } } - } - buf0 += dijkl; - eri0 += neri; - } - } else { - eri0 = eri + k0*nl+l0; - for (icomp = 0; icomp < comp; icomp++) { - peri0 = eri0; - if (ishp > jshp) { - for (i = 0; i < di; i++, peri0+=nkl*(i0+i)) { - for (j = 0; j < dj; j++) { - peri = peri0 + nkl*j; - for (k = 0; k < dk; k++) { - for (l = 0; l < dl; l++) { - peri[k*nl+l] = 0; - } } - } } - } else { - for (i = 0; i < di; i++, peri0+=nkl*(i0+i)) { - for (j = 0; j <= i; j++) { - peri = peri0 + nkl*j; - for (k = 0; k < dk; k++) { - for (l = 0; l < dl; l++) { - peri[k*nl+l] = 0; - } } - } } - } - eri0 += neri; - } - } - } } -} - -void GTOnr2e_fill_s2kl(int (*intor)(), int (*fprescreen)(), - double *eri, double *buf, int comp, int ishp, int jshp, - int *shls_slice, int *ao_loc, CINTOpt *cintopt, - int *atm, int natm, int *bas, int nbas, double *env) -{ - int ish0 = shls_slice[0]; - int ish1 = shls_slice[1]; - int jsh0 = shls_slice[2]; - int jsh1 = shls_slice[3]; - int ksh0 = shls_slice[4]; - int ksh1 = shls_slice[5]; - int lsh0 = shls_slice[6]; - - int ni = ao_loc[ish1] - ao_loc[ish0]; - int nj = ao_loc[jsh1] - ao_loc[jsh0]; - int nk = ao_loc[ksh1] - ao_loc[ksh0]; - - size_t nij = ni * nj; - size_t nkl = nk * (nk+1) / 2; - size_t neri = nij * nkl; - - int ish = ishp + ish0; - int jsh = jshp + jsh0; - int i0 = ao_loc[ish] - ao_loc[ish0]; - int j0 = ao_loc[jsh] - ao_loc[jsh0]; - eri += nkl * (i0 * nj + j0); - - int di = ao_loc[ish+1] - ao_loc[ish]; - int dj = ao_loc[jsh+1] - ao_loc[jsh]; - int dij = di * dj; - int k0, l0, dk, dl, dijk, dijkl; - int i, j, k, l, icomp; - int ksh, lsh, kshp, lshp; - int shls[4]; - double *eri0, *peri, *buf0, *pbuf, *cache; - - shls[0] = ish; - shls[1] = jsh; - - for (kshp = 0; kshp < ksh1-ksh0; kshp++) { - for (lshp = 0; lshp <= kshp; lshp++) { - ksh = kshp + ksh0; - lsh = lshp + lsh0; - shls[2] = ksh; - shls[3] = lsh; - k0 = ao_loc[ksh] - ao_loc[ksh0]; - l0 = ao_loc[lsh] - ao_loc[lsh0]; - dk = ao_loc[ksh+1] - ao_loc[ksh]; - dl = ao_loc[lsh+1] - ao_loc[lsh]; - dijk = dij * dk; - dijkl = dijk * dl; - cache = buf + dijkl * comp; - if ((*fprescreen)(shls, atm, bas, env) && - (*intor)(buf, NULL, shls, atm, natm, bas, nbas, env, cintopt, cache)) { - eri0 = eri + k0*(k0+1)/2+l0; - buf0 = buf; - for (icomp = 0; icomp < comp; icomp++) { - if (kshp > lshp) { - for (i = 0; i < di; i++) { - for (j = 0; j < dj; j++) { - peri = eri0 + nkl*(i*nj+j); - for (k = 0; k < dk; k++, peri+=k0+k) { - for (pbuf = buf0 + k*dij + j*di + i, - l = 0; l < dl; l++) { - peri[l] = pbuf[l*dijk]; - } } - } } - } else { - for (i = 0; i < di; i++) { - for (j = 0; j < dj; j++) { - peri = eri0 + nkl*(i*nj+j); - for (k = 0; k < dk; k++, peri+=k0+k) { - for (pbuf = buf0 + k*dij + j*di + i, - l = 0; l <= k; l++) { - peri[l] = pbuf[l*dijk]; - } } - } } - } - buf0 += dijkl; - eri0 += neri; - } - } else { - eri0 = eri + k0*(k0+1)/2+l0; - for (icomp = 0; icomp < comp; icomp++) { - if (kshp > lshp) { - for (i = 0; i < di; i++) { - for (j = 0; j < dj; j++) { - peri = eri0 + nkl*(i*nj+j); - for (k = 0; k < dk; k++, peri+=k0+k) { - for (l = 0; l < dl; l++) { - peri[l] = 0; - } } - } } - } else { - for (i = 0; i < di; i++) { - for (j = 0; j < dj; j++) { - peri = eri0 + nkl*(i*nj+j); - for (k = 0; k < dk; k++, peri+=k0+k) { - for (l = 0; l <= k; l++) { - peri[l] = 0; - } } - } } - } - eri0 += neri; - } - } - } } -} - -void GTOnr2e_fill_s4(int (*intor)(), int (*fprescreen)(), - double *eri, double *buf, int comp, int ishp, int jshp, - int *shls_slice, int *ao_loc, CINTOpt *cintopt, - int *atm, int natm, int *bas, int nbas, double *env) -{ - if (ishp < jshp) { - return; - } - - int ish0 = shls_slice[0]; - int ish1 = shls_slice[1]; - int jsh0 = shls_slice[2]; - - int ksh0 = shls_slice[4]; - int ksh1 = shls_slice[5]; - int lsh0 = shls_slice[6]; - - int ni = ao_loc[ish1] - ao_loc[ish0]; - - int nk = ao_loc[ksh1] - ao_loc[ksh0]; - - size_t nij = ni * (ni+1) / 2; - size_t nkl = nk * (nk+1) / 2; - size_t neri = nij * nkl; - - int ish = ishp + ish0; - int jsh = jshp + jsh0; - int i0 = ao_loc[ish] - ao_loc[ish0]; - int j0 = ao_loc[jsh] - ao_loc[jsh0]; - eri += nkl * (i0*(i0+1)/2 + j0); - - int di = ao_loc[ish+1] - ao_loc[ish]; - int dj = ao_loc[jsh+1] - ao_loc[jsh]; - int dij = di * dj; - int k0, l0, dk, dl, dijk, dijkl; - int i, j, k, l, icomp; - int ksh, lsh, kshp, lshp; - int shls[4]; - double *eri0, *peri0, *peri, *buf0, *pbuf, *cache; - - shls[0] = ish; - shls[1] = jsh; - - for (kshp = 0; kshp < ksh1-ksh0; kshp++) { - for (lshp = 0; lshp <= kshp; lshp++) { - ksh = kshp + ksh0; - lsh = lshp + lsh0; - shls[2] = ksh; - shls[3] = lsh; - k0 = ao_loc[ksh] - ao_loc[ksh0]; - l0 = ao_loc[lsh] - ao_loc[lsh0]; - dk = ao_loc[ksh+1] - ao_loc[ksh]; - dl = ao_loc[lsh+1] - ao_loc[lsh]; - dijk = dij * dk; - dijkl = dijk * dl; - cache = buf + dijkl * comp; - if ((*fprescreen)(shls, atm, bas, env) && - (*intor)(buf, NULL, shls, atm, natm, bas, nbas, env, cintopt, cache)) { - eri0 = eri + k0*(k0+1)/2+l0; - buf0 = buf; - for (icomp = 0; icomp < comp; icomp++) { - peri0 = eri0; - if (kshp > lshp && ishp > jshp) { - for (i = 0; i < di; i++, peri0+=nkl*(i0+i)) { - for (j = 0; j < dj; j++) { - peri = peri0 + nkl*j; - for (k = 0; k < dk; k++, peri+=k0+k) { - for (pbuf = buf0 + k*dij + j*di + i, - l = 0; l < dl; l++) { - peri[l] = pbuf[l*dijk]; - } } - } } - } else if (ish > jsh) { - for (i = 0; i < di; i++, peri0+=nkl*(i0+i)) { - for (j = 0; j < dj; j++) { - peri = peri0 + nkl*j; - for (k = 0; k < dk; k++, peri+=k0+k) { - for (pbuf = buf0 + k*dij + j*di + i, - l = 0; l <= k; l++) { - peri[l] = pbuf[l*dijk]; - } } - } } - } else if (ksh > lsh) { - for (i = 0; i < di; i++, peri0+=nkl*(i0+i)) { - for (j = 0; j <= i; j++) { - peri = peri0 + nkl*j; - for (k = 0; k < dk; k++, peri+=k0+k) { - for (pbuf = buf0 + k*dij + j*di + i, - l = 0; l < dl; l++) { - peri[l] = pbuf[l*dijk]; - } } - } } - } else { - for (i = 0; i < di; i++, peri0+=nkl*(i0+i)) { - for (j = 0; j <= i; j++) { - peri = peri0 + nkl*j; - for (k = 0; k < dk; k++, peri+=k0+k) { - for (pbuf = buf0 + k*dij + j*di + i, - l = 0; l <= k; l++) { - peri[l] = pbuf[l*dijk]; - } } - } } - } - buf0 += dijkl; - eri0 += neri; - } - } else { - eri0 = eri + k0*(k0+1)/2+l0; - buf0 = buf; - for (icomp = 0; icomp < comp; icomp++) { - peri0 = eri0; - if (kshp > lshp && ishp > jshp) { - for (i = 0; i < di; i++, peri0+=nkl*(i0+i)) { - for (j = 0; j < dj; j++) { - peri = peri0 + nkl*j; - for (k = 0; k < dk; k++, peri+=k0+k) { - for (l = 0; l < dl; l++) { - peri[l] = 0; - } } - } } - } else if (ish > jsh) { - for (i = 0; i < di; i++, peri0+=nkl*(i0+i)) { - for (j = 0; j < dj; j++) { - peri = peri0 + nkl*j; - for (k = 0; k < dk; k++, peri+=k0+k) { - for (l = 0; l <= k; l++) { - peri[l] = 0; - } } - } } - } else if (ksh > lsh) { - for (i = 0; i < di; i++, peri0+=nkl*(i0+i)) { - for (j = 0; j <= i; j++) { - peri = peri0 + nkl*j; - for (k = 0; k < dk; k++, peri+=k0+k) { - for (l = 0; l < dl; l++) { - peri[l] = 0; - } } - } } - } else { - for (i = 0; i < di; i++, peri0+=nkl*(i0+i)) { - for (j = 0; j <= i; j++) { - peri = peri0 + nkl*j; - for (k = 0; k < dk; k++, peri+=k0+k) { - for (l = 0; l <= k; l++) { - peri[l] = 0; - } } - } } - } - eri0 += neri; - } - } - } } -} - -static int no_prescreen() -{ - return 1; -} - -void GTOnr2e_fill_drv(int (*intor)(), void (*fill)(), int (*fprescreen)(), - double *eri, int comp, - int *shls_slice, int *ao_loc, CINTOpt *cintopt, - int *atm, int natm, int *bas, int nbas, double *env) -{ - if (fprescreen == NULL) { - fprescreen = no_prescreen; - } - - const int ish0 = shls_slice[0]; - const int ish1 = shls_slice[1]; - const int jsh0 = shls_slice[2]; - const int jsh1 = shls_slice[3]; - const int nish = ish1 - ish0; - const int njsh = jsh1 - jsh0; - const int di = GTOmax_shell_dim(ao_loc, shls_slice, 4); - const int cache_size = GTOmax_cache_size(intor, shls_slice, 4, - atm, natm, bas, nbas, env); - -#pragma omp parallel -{ - int ij, i, j; - double *buf = malloc(sizeof(double) * (di*di*di*di*comp + cache_size)); -#pragma omp for nowait schedule(dynamic) - for (ij = 0; ij < nish*njsh; ij++) { - i = ij / njsh; - j = ij % njsh; - (*fill)(intor, fprescreen, eri, buf, comp, i, j, shls_slice, - ao_loc, cintopt, atm, natm, bas, nbas, env); - } - free(buf); -} -} - diff --git a/pyscf_ipu/electron_repulsion/grad/grad.py b/pyscf_ipu/electron_repulsion/grad/grad.py deleted file mode 100644 index 95a241d..0000000 --- a/pyscf_ipu/electron_repulsion/grad/grad.py +++ /dev/null @@ -1,99 +0,0 @@ -import pyscf -import numpy as np -import ctypes -import ctypes -import numpy -from pyscf import lib - -libcgto = numpy.ctypeslib.load_library("grad.so", "") - -ANG_OF = 1 -NPRIM_OF = 2 -NCTR_OF = 3 -KAPPA_OF = 4 -PTR_EXP = 5 -PTR_COEFF = 6 -BAS_SLOTS = 8 -NGRIDS = 11 -PTR_GRIDS = 12 - -def make_loc(bas, key): - if 'cart' in key: - l = bas[:,ANG_OF] - dims = (l+1)*(l+2)//2 * bas[:,NCTR_OF] - elif 'sph' in key: - dims = (bas[:,ANG_OF]*2+1) * bas[:,NCTR_OF] - else: # spinor - l = bas[:,ANG_OF] - k = bas[:,KAPPA_OF] - dims = (l*4+2) * bas[:,NCTR_OF] - dims[k<0] = (l[k<0] * 2 + 2) * bas[k<0,NCTR_OF] - dims[k>0] = (l[k>0] * 2 ) * bas[k>0,NCTR_OF] - - ao_loc = numpy.empty(len(dims)+1, dtype=numpy.int32) - ao_loc[0] = 0 - dims.cumsum(dtype=numpy.int32, out=ao_loc[1:]) - return ao_loc - -def getints4c(intor_name, atm, bas, env, N, shls_slice=None, comp=1, - aosym='s1', ao_loc=None, cintopt=None, out=None): - ao_loc = make_loc(bas, intor_name) - - nbas = bas.shape[0] - shls_slice = (0, nbas, 0, nbas, 0, nbas, 0, nbas) - shape = [comp, N, N, N, N] - - out = numpy.ndarray(shape, buffer=out) - - prescreen = lib.c_null_ptr() - cintopt = lib.c_null_ptr() - libcgto.GTOnr2e_fill_drv(libcgto.int2e_ip1_sph, libcgto.GTOnr2e_fill_s1, prescreen, - out.ctypes.data_as(ctypes.c_void_p), ctypes.c_int(comp), - (ctypes.c_int*8)(*shls_slice), - ao_loc.ctypes.data_as(ctypes.c_void_p), - cintopt, - atm.ctypes.data_as(ctypes.c_void_p), - ctypes.c_int(atm.shape[0]), - bas.ctypes.data_as(ctypes.c_void_p), - ctypes.c_int(nbas), - env.ctypes.data_as(ctypes.c_void_p)) - return out - - - - -mol = pyscf.gto.Mole(atom="C 0 0 0; C 0 0 1;", basis="sto3g") -mol.build() - -truth = mol.intor("int2e_ip1") -us = getints4c("int2e_ip1_sph", mol._atm, mol._bas, mol._env, mol.nao_nr(), None, 3, "s1", None, None, None) - -print(np.max(np.abs(truth-us))) -assert np.allclose(truth, us ) -print("PASSED") - -input() - -from functools import partial -import os.path as osp -import jax -import jax.numpy as jnp -@partial(jax.jit, backend="ipu") -def grad(a): - from tessellate_ipu import create_ipu_tile_primitive, ipu_cycle_count, tile_map, tile_put_sharded, tile_put_replicated - vertex_filename = osp.join(osp.dirname(__file__), "grad.cpp") - grad = create_ipu_tile_primitive( - "Grad" , - "Grad" , - inputs=["n"], - outputs={"out": 0}, - gp_filename=vertex_filename, - perf_estimate=100, - ) - a= tile_put_replicated(jnp.array(a, dtype=jnp.float32), (1,3,7)) - - value = tile_map(grad, a) - - return value.array - -print(grad(123.7)) \ No newline at end of file diff --git a/pyscf_ipu/electron_repulsion/grad/grad.sh b/pyscf_ipu/electron_repulsion/grad/grad.sh deleted file mode 100755 index 9ee2ddd..0000000 --- a/pyscf_ipu/electron_repulsion/grad/grad.sh +++ /dev/null @@ -1,7 +0,0 @@ -clear -rm grad.so - -cc grad.c -shared -fpic -o grad.so -lpoplar -lpoputil -fpermissive -echo "Done compiling. Calling C code from python. " - -python grad.py diff --git a/pyscf_ipu/electron_repulsion/grad/libcint.sh b/pyscf_ipu/electron_repulsion/grad/libcint.sh deleted file mode 100755 index 32ee3b9..0000000 --- a/pyscf_ipu/electron_repulsion/grad/libcint.sh +++ /dev/null @@ -1,7 +0,0 @@ -clear -rm libcint.so - -cc _libcint.c -shared -fpic -o libcint.so -lpoplar -lpoputil -fpermissive -echo "Done compiling. Calling C code from python. " - -XLA_IPU_PLATFORM_DEVICE_COUNT=1 TF_POPLAR_FLAGS=--show_progress_bar=true python libcint.py diff --git a/pyscf_ipu/electron_repulsion/libcint/cpp_libcint.sh b/pyscf_ipu/electron_repulsion/libcint/cpp_libcint.sh new file mode 100755 index 0000000..2eff23f --- /dev/null +++ b/pyscf_ipu/electron_repulsion/libcint/cpp_libcint.sh @@ -0,0 +1,9 @@ +clear +rm libcint.so + +echo "Compiling with C++" +g++ libcint.c -shared -fpic -fpermissive -o libcint.so -lpoplar -lpoputil +echo "Done compiling. Calling C code from python. " + +#POPLAR_ENGINE_OPTIONS="{ \"autoReport.outputExecutionProfile\": \"true\", \"autoReport.directory\": \"profs/\" }" JAX_IPU_USE_MODEL=1 progress_bar=true python libcint.py +POPLAR_ENGINE_OPTIONS="{ \"autoReport.outputExecutionProfile\": \"true\", \"autoReport.directory\": \"profs/\" }" XLA_IPU_PLATFORM_DEVICE_COUNT=1 TF_POPLAR_FLAGS=--show_progress_bar=true python libcint.py $@ diff --git a/pyscf_ipu/electron_repulsion/grad/_libcint.c b/pyscf_ipu/electron_repulsion/libcint/libcint.c similarity index 99% rename from pyscf_ipu/electron_repulsion/grad/_libcint.c rename to pyscf_ipu/electron_repulsion/libcint/libcint.c index f76ce80..b259c53 100644 --- a/pyscf_ipu/electron_repulsion/grad/_libcint.c +++ b/pyscf_ipu/electron_repulsion/libcint/libcint.c @@ -6235,9 +6235,7 @@ FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cac FINT ng[] = {1, 0, 0, 0, 1, 1, 1, 3}; WHICH_INTEGRAL = INT2E_IP1_SPH; CINTEnvVars envs; - printf("int2e_ip1_sph before init env\n"); CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); - printf("int2e_ip1_sph after init env\n"); /*#ifdef __cplusplus envs.f_gout = (void (*)(...))&CINTgout2e_int2e_ip1; #else @@ -12392,6 +12390,7 @@ static dtype *p_ket_cart2spheric_copy(dtype *gsph, dtype *gcart, static dtype *d_bra_cart2spheric(dtype *gsph, FINT nket, dtype *gcart, FINT l) { + return gsph; // NOT IMPLEMENTED YET, g_c2s takes too much memory for single tile. dtype *coeff_c2s = g_c2s[2].cart2sph; dtype *pgsph = gsph; FINT i; @@ -12412,6 +12411,7 @@ static dtype *d_bra_cart2spheric(dtype *gsph, FINT nket, dtype *gcart, FINT l) static dtype *d_ket_cart2spheric(dtype *gsph, dtype *gcart, FINT lds, FINT nbra, FINT l) { + return gsph; // NOT IMPLEMENTED YET, g_c2s takes too much memory. dtype *coeff_c2s = g_c2s[2].cart2sph; dtype *pgsph = gsph; FINT i; @@ -12439,6 +12439,7 @@ static dtype *d_ket_cart2spheric(dtype *gsph, dtype *gcart, static dtype *f_bra_cart2spheric(dtype *gsph, FINT nket, dtype *gcart, FINT l) { + return gsph; // Not implemented yet, g_c2s takes too much memory for single tile. dtype *coeff_c2s = g_c2s[3].cart2sph; dtype *pgsph = gsph; FINT i; @@ -12467,6 +12468,7 @@ static dtype *f_bra_cart2spheric(dtype *gsph, FINT nket, dtype *gcart, FINT l) static dtype *f_ket_cart2spheric(dtype *gsph, dtype *gcart, FINT lds, FINT nbra, FINT l) { + return gsph; // Not implemented yet, g_c2s takes too much memory for single tile. dtype *coeff_c2s = g_c2s[3].cart2sph; dtype *pgsph = gsph; FINT i; @@ -12506,6 +12508,7 @@ static dtype *f_ket_cart2spheric(dtype *gsph, dtype *gcart, static dtype *g_bra_cart2spheric(dtype *gsph, FINT nket, dtype *gcart, FINT l) { + return gsph; // Not implemented yet, g_c2s takes too much memory for single tile. dtype *coeff_c2s = g_c2s[4].cart2sph; dtype *pgsph = gsph; FINT i; @@ -12546,6 +12549,7 @@ static dtype *g_bra_cart2spheric(dtype *gsph, FINT nket, dtype *gcart, FINT l) static dtype *g_ket_cart2spheric(dtype *gsph, dtype *gcart, FINT lds, FINT nbra, FINT l) { + return gsph; // Not implemented yet, g_c2s takes too much memory for single tile. dtype *coeff_c2s = g_c2s[4].cart2sph; dtype *pgsph = gsph; FINT i; @@ -21357,7 +21361,6 @@ FINT CINT2e_loop_nopt(dtype *gctr, CINTEnvVars *envs, dtype *cache, FINT *empty) *iempty = 1; } for (ip = 0; ip < i_prim; ip++, pdata_ij++) { - printf("[%d/%d]\n", ip, i_prim); if (pdata_ij->cceij > eijcutoff) { goto i_contracted; } @@ -21374,25 +21377,17 @@ FINT CINT2e_loop_nopt(dtype *gctr, CINTEnvVars *envs, dtype *cache, FINT *empty) // todo; //if ((*envs->f_g0_2e)(g, rij, rkl, cutoff, envs)) { // (*envs->f_gout)(gout, g, idx, envs, *gempty); - printf("pre cintg0_2e\n"); if (CINTg0_2e(g, rij, rkl, cutoff, envs)) { - printf("which_int: \n", WHICH_INTEGRAL); if (WHICH_INTEGRAL == INT2E_SPH){ - printf("CINTgout2e\n"); CINTgout2e(gout, g, idx, envs, *gempty); } else if (WHICH_INTEGRAL == INT2E_IP1_SPH){ - printf("cintgout2e_int2e_ip1\n"); CINTgout2e_int2e_ip1(gout, g, idx, envs, *gempty); } - printf("going on?\n"); PRIM2CTR(i, gout, len0); - printf("after primt2ctr\n"); } - printf("a\n"); i_contracted: ; - printf("b\n"); } if (!*iempty) { PRIM2CTR(j, gctri, leni); @@ -22001,9 +21996,7 @@ CACHE_SIZE_T CINT2e_drv(dtype *out, FINT *dims, CINTEnvVars *envs, CINTOpt *opt, + ((x_ctr[2]==1) << 1) + (x_ctr[3]==1); CINTf_2e_loop[n](gctr, envs, cache, &empty); } else {*/ - printf("before cint2e_loop_nopt\n"); CINT2e_loop_nopt(gctr, envs, cache, &empty); - printf("after cint2e_loop_nopt\n"); //} //return !empty; //skip need for allthe translation (memory expensive) @@ -28017,8 +28010,7 @@ void GTOnr2e_fill_s1(int (*intor)(), int (*fprescreen)(), shls[0] = ish; shls[1] = jsh; - printf("Which_integral %d\n", WHICH_INTEGRAL); - + //printf("Which_integral %d\n", WHICH_INTEGRAL); for (ksh = ksh0; ksh < ksh1; ksh++) { for (lsh = lsh0; lsh < lsh1; lsh++) { @@ -28039,7 +28031,6 @@ void GTOnr2e_fill_s1(int (*intor)(), int (*fprescreen)(), //printf("%d\n", not_empty); } else if (WHICH_INTEGRAL == INT2E_IP1_SPH){ - printf(">> int2e_ip_sph\n"); not_empty = int2e_ip1_sph(buf, NULL, shls, atm, natm, bas, nbas, env, cintopt, cache); } @@ -28498,7 +28489,7 @@ void GTOnr2e_fill_drv(int (*intor)(), void (*fill)(), int (*fprescreen)(), #endif { WHICH_INTEGRAL = _WHICH_INTEGRAL; - printf("GTOnr2e_fill_drv, comp=%d, which_integral=%d\n", comp, WHICH_INTEGRAL); + //printf("GTOnr2e_fill_drv, comp=%d, which_integral=%d\n", comp, WHICH_INTEGRAL); /*printf("integral %d\n", WHICH_INTEGRAL); if (fprescreen == NULL) { #ifdef __cplusplus @@ -28531,7 +28522,7 @@ void GTOnr2e_fill_drv(int (*intor)(), void (*fill)(), int (*fprescreen)(), for (ij = 0; ij < nish*njsh; ij++) { i = ij / njsh; j = ij % njsh; - printf("loop: %d\n", ij); + //printf("loop: %d\n", ij); //(*fill)(intor, fprescreen, eri, buf, comp, i, j, shls_slice, GTOnr2e_fill_s1(intor, fprescreen, eri, buf, comp, i, j, shls_slice, ao_loc, cintopt, atm, natm, bas, nbas, env, WHICH_INTEGRAL); diff --git a/pyscf_ipu/electron_repulsion/grad/grad.cpp b/pyscf_ipu/electron_repulsion/libcint/libcint.cpp similarity index 68% rename from pyscf_ipu/electron_repulsion/grad/grad.cpp rename to pyscf_ipu/electron_repulsion/libcint/libcint.cpp index d494b24..b6b8d18 100644 --- a/pyscf_ipu/electron_repulsion/grad/grad.cpp +++ b/pyscf_ipu/electron_repulsion/libcint/libcint.cpp @@ -20,14 +20,8 @@ using namespace poplar; #define NAMESPACE std #endif -//#include "grad.c" -#include "_libcint.c" +#include "libcint.c" -void test(int* shls){ - printf("shls %d %d ", shls[0], shls[1]); - - -} class Grad : public Vertex { public: @@ -45,12 +39,6 @@ class Grad : public Vertex { Output> out; bool compute() { - - //GTOint2c(int (*intor)(), dtype *mat, int comp, int hermi, - // int *shls_slice, int *ao_loc, CINTOpt *opt, - // int *atm, int natm, int *bas, int nbas, dtype *env) - //int natm = 1; - //int nbas = 1; float _env[200]; int _bas[200]; int _atm[200]; @@ -58,8 +46,6 @@ class Grad : public Vertex { int _ao_loc[200]; float _mat[mat.size()]; - //for (int i = 0; i < _mat.size(); i++) _mat[i] = mat[i]; - for (int i = 0; i < 200; i++){ _env[i]=0; _bas[i]=0; @@ -105,26 +91,7 @@ class Grad : public Vertex { (int (*)(dtype *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache)) int1e_ipnuc_sph, out.data(), 3, 0, _shls_slice, _ao_loc, NULL, _atm, natm.data()[0], _bas, nbas.data()[0], _env); } - //GTOint2c((int (*)(...))int1e_kin_sph, out.data(), 1, 0, - //GTOint2c((int (*)(...))int1e_nuc_sph, out.data(), 1, 0, - //GTOint2c((int (*)(...))int1e_ovlp_sph, out.data(), 1, 0, _shls_slice, _ao_loc, NULL, _atm, natm.data()[0], _bas, nbas.data()[0], _env); - - /*int shls[2] = {7, 17}; - int ish, jsh; - for (int ij = 0; ij < 2*2; ij++) { - ish = ij / 2; - jsh = ij % 2; - if (ish > jsh) { - continue; - } - - ish += ish0; - jsh += jsh0; - printf("ish jsh %d %d\n", ish, jsh); - shls[0] = ish; - shls[1] = jsh; - test(shls); - }*/ + return true; @@ -153,11 +120,7 @@ class Int2e : public Vertex { bool compute() { - //GTOint2c(int (*intor)(), dtype *mat, int comp, int hermi, - // int *shls_slice, int *ao_loc, CINTOpt *opt, - // int *atm, int natm, int *bas, int nbas, dtype *env) - //int natm = 1; - //int nbas = 1; + float _env[200]; int _bas[200]; int _atm[200]; @@ -165,8 +128,6 @@ class Int2e : public Vertex { int _ao_loc[200]; float _mat[mat.size()]; - //for (int i = 0; i < _mat.size(); i++) _mat[i] = mat[i]; - for (int i = 0; i < 200; i++){ _env[i]=0; _bas[i]=0; @@ -184,11 +145,7 @@ class Int2e : public Vertex { for (int i = 0; i < shls_slice.size(); i++){ _shls_slice[i] = shls_slice.data()[i]; } for (int i = 0; i < ao_loc.size(); i++){ _ao_loc[i] = ao_loc.data()[i]; } - /*GTOnr2e_fill_drv(int (*intor)(...), void (*fill)(...), int (*fprescreen)(...), - dtype *eri, int comp, - int *shls_slice, int *ao_loc, CINTOpt *cintopt, - int *atm, int natm, int *bas, int nbas, dtype *env)*/ - + GTOnr2e_fill_drv( (int (*)(...))int2e_sph, (void (*)(...))GTOnr2e_fill_s1, @@ -200,30 +157,6 @@ class Int2e : public Vertex { ); - /*GTOint2c( - (int (*)(dtype *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache)) - int1e_kin_sph, out.data(), 1, 0, _shls_slice, _ao_loc, NULL, _atm, natm.data()[0], _bas, nbas.data()[0], _env);*/ - /*int shls[2] = {7, 17}; - int ish, jsh; - for (int ij = 0; ij < 2*2; ij++) { - ish = ij / 2; - jsh = ij % 2; - if (ish > jsh) { - continue; - } - - ish += ish0; - jsh += jsh0; - printf("ish jsh %d %d\n", ish, jsh); - shls[0] = ish; - shls[1] = jsh; - test(shls); - }*/ - - return true; } }; - - - diff --git a/pyscf_ipu/electron_repulsion/grad/libcint.py b/pyscf_ipu/electron_repulsion/libcint/libcint.py similarity index 57% rename from pyscf_ipu/electron_repulsion/grad/libcint.py rename to pyscf_ipu/electron_repulsion/libcint/libcint.py index e22f261..01a7f41 100644 --- a/pyscf_ipu/electron_repulsion/grad/libcint.py +++ b/pyscf_ipu/electron_repulsion/libcint/libcint.py @@ -1,9 +1,9 @@ # Copyright (c) 2023 Graphcore Ltd. All rights reserved. +# [ ] Refactor into {def int2e_sph, def int1e_nuc, ...}. +# [ ] Add tile-mapping of integral computation. +# [ ] Consider how to interface this code into nanoDFT. +# [ ] Remove hard-coding of tensor (i.e. move shape computation to python/jax.trace). import os -#os.environ['TF_POPLAR_FLAGS'] = """ -# --executable_cache_path=/tmp/ipu-ef-cache -# --show_progress_bar=true -#""" import pyscf import numpy as np import ctypes @@ -11,6 +11,11 @@ import numpy from pyscf import lib from icecream import ic +from functools import partial +import os.path as osp +import jax +import jax.numpy as jnp + libcgto = numpy.ctypeslib.load_library("libcint.so", "") ANG_OF = 1 @@ -23,6 +28,15 @@ NGRIDS = 11 PTR_GRIDS = 12 +INT1E_KIN = 0 +INT1E_NUC = 1 +INT1E_OVLP = 2 +INT1E_KIN_IP = 3 +INT1E_NUC_IP = 4 +INT1E_OVLP_IP = 5 +INT2E_SPH=6 +INT2E_IP1_SPH=7 + def make_loc(bas, key): if 'cart' in key: l = bas[:,ANG_OF] @@ -41,10 +55,6 @@ def make_loc(bas, key): dims.cumsum(dtype=numpy.int32, out=ao_loc[1:]) return ao_loc -#mol = pyscf.gto.Mole(atom="C 0 0 0; C 0 0 1;", basis="6-31G*") -mol = pyscf.gto.Mole(atom="H 0 0 0; H 0 0 1;", basis="sto3g") -#mol = pyscf.gto.Mole(atom="He 0 0 0; ", basis="STO3G") -mol.build() def getints2c(intor_name, N, atm, bas, env, shls_slice=None, comp=1, hermi=0, ao_loc=None, cintopt=None, out=None): natm = atm.shape[0] @@ -63,12 +73,11 @@ def getints2c(intor_name, N, atm, bas, env, shls_slice=None, comp=1, hermi=0, cintopt = None # type - float32 = "#define dtype float" in open("_libcint.c", "r").read() + float32 = "#define dtype float" in open("libcint.c", "r").read() if float32: mat = mat.astype(np.float32) env = env.astype(np.float32) - #ic(drv_name, intor_name, comp, hermi) fn = getattr(libcgto, drv_name) fn(getattr(libcgto, intor_name), mat.ctypes.data_as(ctypes.c_void_p), ctypes.c_int(comp), ctypes.c_int(hermi), @@ -83,28 +92,13 @@ def getints2c(intor_name, N, atm, bas, env, shls_slice=None, comp=1, hermi=0, mat = mat[0] return mat -def intor1e(self, intor, N, comp=None, hermi=0, aosym='s1', out=None, shls_slice=None, grids=None): +def cpu_intor1e(self, intor, N, comp=None, hermi=0, aosym='s1', out=None, shls_slice=None, grids=None): return getints2c(intor+"_sph", N, self._atm, self._bas, self._env, shls_slice, comp, hermi, None, None, out) -N = mol.nao_nr() - - -INT1E_KIN = 0 -INT1E_NUC = 1 -INT1E_OVLP = 2 - -INT1E_KIN_IP = 3 -INT1E_NUC_IP = 4 -INT1E_OVLP_IP = 5 - -from functools import partial -import os.path as osp -import jax -import jax.numpy as jnp @partial(jax.jit, backend="ipu", static_argnums=(0,1,2,3,4,5,6,7,8)) -def grad(self, intor, which_integral, N, comp=None, hermi=0, aosym='s1', out=None, shls_slice=None, grids=None): +def ipu_intor1e(self, intor, which_integral, N, comp=None, hermi=0, aosym='s1', out=None, shls_slice=None, grids=None): from tessellate_ipu import create_ipu_tile_primitive, ipu_cycle_count, tile_map, tile_put_sharded, tile_put_replicated - vertex_filename = osp.join(osp.dirname(__file__), "grad.cpp") + vertex_filename = osp.join(osp.dirname(__file__), "libcint.cpp") #mat, shls_slice, ao_loc, atm, bas, env grad = create_ipu_tile_primitive( "Grad" , @@ -133,7 +127,7 @@ def grad(self, intor, which_integral, N, comp=None, hermi=0, aosym='s1', out=Non mat = numpy.ndarray(shape, dtype, out, order='F') # type - float32 = "#define dtype float" in open("_libcint.c", "r").read() + float32 = "#define dtype float" in open("libcint.c", "r").read() if float32: mat = mat.astype(np.float32) env = env.astype(np.float32) @@ -160,80 +154,8 @@ def grad(self, intor, which_integral, N, comp=None, hermi=0, aosym='s1', out=Non return result -one_elect =False -if one_elect: - us = intor1e(mol, 'int1e_kin', N, comp=1) - truth = mol.intor('int1e_kin', comp=1) - ovlp = np.asarray( grad(mol, "int1e_kin", INT1E_KIN, N, 1)) - print(np.max(np.abs(ovlp.reshape(-1)-truth.reshape(-1)))) - - us = intor1e(mol, 'int1e_ovlp', N, comp=1) - truth = mol.intor('int1e_ovlp', comp=1) - ovlp = np.asarray( grad(mol, "int1e_ovlp", INT1E_OVLP, N, 1)) - print(np.max(np.abs(ovlp.reshape(-1)-truth.reshape(-1)))) - - us = intor1e(mol, 'int1e_nuc', N, comp=1) - truth = mol.intor('int1e_nuc', comp=1) - nuc = np.asarray( grad(mol, "int1e_nuc", INT1E_NUC, N, 1)) - print(np.max(np.abs(nuc.reshape(-1)-truth.reshape(-1)))) - - us = - intor1e(mol, 'int1e_ipkin', N, comp=3) - truth = - mol.intor('int1e_ipkin', comp=3) - ovlp = - np.transpose( np.asarray( grad(mol, "int1e_ipkin", INT1E_KIN_IP, N, 3)), (0, 2, 1)) - print(np.max(np.abs(ovlp.reshape(-1)-truth.reshape(-1)))) - - us = - intor1e(mol, 'int1e_ipovlp', N, comp=3) - truth = - mol.intor('int1e_ipovlp', comp=3) - print(truth.shape) - ovlp = - np.transpose( np.asarray( grad(mol, "int1e_ipovlp", INT1E_OVLP_IP, N, 3)), (0, 2, 1)) - print(np.max(np.abs(ovlp.reshape(-1)-truth.reshape(-1)))) - - us = - intor1e(mol, 'int1e_ipnuc', N, comp=3) - truth = - mol.intor('int1e_ipnuc', comp=3) - print(truth.shape) - nuc = - np.transpose( np.asarray( grad(mol, "int1e_ipnuc", INT1E_NUC_IP, N, 3)), (0, 2, 1)) - print(np.max(np.abs(nuc.reshape(-1)-truth.reshape(-1)))) - - -one_elect_forward = False - -if one_elect_forward: - print("one electron forward pass") - truth = mol.intor_symmetric('int1e_kin') # (N,N) - us = intor1e(mol,'int1e_kin', N, 1) # (N,N) - print(np.max(np.abs(truth-us))) - print(np.allclose(truth, us)) - # got kin and nuc, next overlap, then derivatives. - # perhaps then split over tiles => make faster. - kin = mol.intor_symmetric('int1e_kin').reshape(-1) # (N,N) - nuc = mol.intor_symmetric('int1e_nuc').reshape(-1) # (N,N) - ovlp = mol.intor_symmetric('int1e_ovlp').reshape(-1) # (N,N) - - kin1 = intor1e(mol, 'int1e_kin', N, 1).reshape(-1) # (N,N) - nuc1 = intor1e(mol, 'int1e_nuc', N, 1).reshape(-1) # (N,N) - ovlp1 = intor1e(mol, 'int1e_ovlp', N, 1).reshape(-1) # (N,N) - - kin2 = np.asarray(grad(mol, "int1e_kin", INT1E_KIN, N, 1)).reshape(-1) - nuc2 = np.asarray(grad(mol, "int1e_nuc", INT1E_NUC, N, 1)).reshape(-1) - ovlp2 = np.asarray(grad(mol, "int1e_ovlp", INT1E_OVLP, N, 1)).reshape(-1) - - print(kin) - print(kin1) - print(kin2) - - print(nuc) - print(nuc1) - print(nuc2) - - print(ovlp) - print(ovlp1) - print(ovlp2) - - exit() - -def getints4c(intor_name, atm, bas, env, N, shls_slice=None, comp=1, +def cpu_getints4c(intor_name, atm, bas, env, N, shls_slice=None, comp=1, aosym='s1', ao_loc=None, cintopt=None, out=None, which_integral=-1): - print(intor_name) c_atm = atm.ctypes.data_as(ctypes.c_void_p) c_bas = bas.ctypes.data_as(ctypes.c_void_p) natm = atm.shape[0] @@ -246,11 +168,11 @@ def getints4c(intor_name, atm, bas, env, N, shls_slice=None, comp=1, drv = libcgto.GTOnr2e_fill_drv fill = getattr(libcgto, 'GTOnr2e_fill_'+aosym) - print() - out = numpy.ndarray(shape, buffer=out) + #out = numpy.ndarray(shape, buffer=out) + out = numpy.zeros(shape) # type - float32 = "#define dtype float" in open("_libcint.c", "r").read() + float32 = "#define dtype float" in open("libcint.c", "r").read() if float32: out = out.astype(np.float32) env = env.astype(np.float32) @@ -260,7 +182,6 @@ def getints4c(intor_name, atm, bas, env, N, shls_slice=None, comp=1, cintopt = None prescreen = lib.c_null_ptr() - ic(intor_name, "GTOnr2e_fill_drv", 'GTOnr2e_fill_'+aosym) drv(getattr(libcgto, intor_name), fill, prescreen, out.ctypes.data_as(ctypes.c_void_p), ctypes.c_int(comp), (ctypes.c_int*8)(*shls_slice), @@ -271,36 +192,11 @@ def getints4c(intor_name, atm, bas, env, N, shls_slice=None, comp=1, out = out[0] return out -def intor(self, intor, N, comp=None, hermi=0, aosym='s1', out=None, shls_slice=None, grids=None, which_integral=-1): - return getints4c(intor, self._atm, self._bas, self._env, N, None, comp, "s1", None, None, None, which_integral) - -INT2E_SPH=6 -INT2E_IP1_SPH=7 -truth = mol.intor("int2e_sph") -us = intor(mol, "int2e_sph", N, 1, which_integral=INT2E_SPH) -print(us.reshape(-1)) -print(truth.reshape(-1)) - -print(np.max(np.abs(truth-us))) -#assert np.allclose(truth, us ) -print(np.allclose(truth, us)) - - - -_truth = mol.intor("int2e_ip1") -_us = intor(mol, "int2e_ip1_sph", N, 3, which_integral=INT2E_IP1_SPH) -print() -print("ERI grad") -print(_truth.reshape(-1)) -print(_us.reshape(-1)) -print(np.max(np.abs(_truth-_us))) - - +def cpu_intor2e(self, intor, N, comp=None, hermi=0, aosym='s1', out=None, shls_slice=None, grids=None, which_integral=-1): + return cpu_getints4c(intor, self._atm, self._bas, self._env, N, None, comp, "s1", None, None, None, which_integral) - -def getints4c(intor_name, atm, bas, env, N, shls_slice=None, comp=1, +def ipu_getints4c(intor_name, atm, bas, env, N, shls_slice=None, comp=1, aosym='s1', ao_loc=None, cintopt=None, out=None, which_integral=-1): - print(intor_name) #c_atm = atm.ctypes.data_as(ctypes.c_void_p) #c_bas = bas.ctypes.data_as(ctypes.c_void_p) natm = atm.shape[0] @@ -315,7 +211,7 @@ def getints4c(intor_name, atm, bas, env, N, shls_slice=None, comp=1, out = numpy.ndarray(shape, buffer=out) # type - float32 = "#define dtype float" in open("_libcint.c", "r").read() + float32 = "#define dtype float" in open("libcint.c", "r").read() if float32: out = out.astype(np.float32) env = env.astype(np.float32) @@ -325,7 +221,6 @@ def getints4c(intor_name, atm, bas, env, N, shls_slice=None, comp=1, cintopt = None prescreen = lib.c_null_ptr() - ic(intor_name, "GTOnr2e_fill_drv", 'GTOnr2e_fill_'+aosym) '''drv(getattr(libcgto, intor_name), fill, prescreen, out.ctypes.data_as(ctypes.c_void_p), ctypes.c_int(comp), (ctypes.c_int*8)(*shls_slice), @@ -334,7 +229,7 @@ def getints4c(intor_name, atm, bas, env, N, shls_slice=None, comp=1, from tessellate_ipu import create_ipu_tile_primitive, ipu_cycle_count, tile_map, tile_put_sharded, tile_put_replicated - vertex_filename = osp.join(osp.dirname(__file__), "grad.cpp") + vertex_filename = osp.join(osp.dirname(__file__), "libcint.cpp") #mat, shls_slice, ao_loc, atm, bas, env grad = create_ipu_tile_primitive( "Int2e" , @@ -345,6 +240,7 @@ def getints4c(intor_name, atm, bas, env, N, shls_slice=None, comp=1, perf_estimate=100, ) + #intor_name, N, atm, bas, env, shls_slice, comp, hermi, ao_loc, cintopt, out=\ #intor_name+"_sph", N, self._atm, self._bas, self._env, shls_slice, comp, hermi, None, None, out @@ -352,11 +248,13 @@ def getints4c(intor_name, atm, bas, env, N, shls_slice=None, comp=1, nbas = bas.shape[0] prefix = 'GTO' + dtype = numpy.double drv_name = prefix + 'int2c' + # type - float32 = "#define dtype float" in open("_libcint.c", "r").read() + float32 = "#define dtype float" in open("libcint.c", "r").read() if float32: out = out.astype(np.float32) env = env.astype(np.float32) @@ -377,28 +275,249 @@ def getints4c(intor_name, atm, bas, env, N, shls_slice=None, comp=1, value = tile_map(grad, out, shls_slice, ao_loc, atm, bas, env, natm, nbas, which_integral, comp) out = value.array # value.array[0] - print(out.shape) if comp == 1: out = out[0] return out -def intor(self, intor, N, comp=None, hermi=0, aosym='s1', out=None, shls_slice=None, grids=None, which_integral=-1): +def ipu_intor2e(self, intor, N, comp=None, hermi=0, aosym='s1', out=None, shls_slice=None, grids=None, which_integral=-1): ao_loc = make_loc(mol._bas, intor) - return np.asarray(jax.jit(getints4c, static_argnums=(0,4,5,6,7,9,10,11)) + return np.asarray(jax.jit(ipu_getints4c, static_argnums=(0,4,5,6,7,9,10,11)) (intor, self._atm, self._bas, self._env, N, None, comp, "s1", ao_loc, None, None, which_integral)) -eri = False -if eri: - us_ipu = intor(mol, "int2e_sph", N, 1, which_integral=INT2E_SPH) - print(us_ipu.reshape(-1)) - print(np.max(np.abs(truth-us_ipu))) -#assert np.allclose(truth, us ) +if __name__ == "__main__": + import argparse + parser = argparse.ArgumentParser(prog='popcint', description='Libcint compiled to poplar. ') + parser.add_argument('-nuc', action="store_true") + parser.add_argument('-kin', action="store_true") + parser.add_argument('-ovlp', action="store_true") + parser.add_argument('-eri', action="store_true") + parser.add_argument('-nucgrad', action="store_true") + parser.add_argument('-kingrad', action="store_true") + parser.add_argument('-ovlpgrad', action="store_true") + parser.add_argument('-erigrad', action="store_true") + parser.add_argument('-all', action="store_true") + args = parser.parse_args() + + mol = pyscf.gto.Mole(atom="H 0 0 0; H 0 0 1; ", basis="6-31g") + mol.build() + N = mol.nao_nr() + print("[N=%i]"%N) + + if args.nuc or args.all: + print("[Nuclear Integral]") + us = cpu_intor1e(mol, 'int1e_nuc', N, comp=1) + truth = mol.intor('int1e_nuc', comp=1) + error = np.max(us.reshape(-1)-truth.reshape(-1)) + print("CPU [g++ ]: \t", error) + if error > 1e-6: + print(us.reshape(-1)) + print(truth.reshape(-1)) + us = np.asarray( ipu_intor1e(mol, "int1e_nuc", INT1E_NUC, N, 1)) + error = np.max(us.reshape(-1)-truth.reshape(-1)) + print("IPU [popc]: \t", error) + if error > 1e-6: + print(us.reshape(-1)) + print(truth.reshape(-1)) + + if args.kin or args.all: + print("[Kinetic Integral]") + us = cpu_intor1e(mol, 'int1e_kin', N, comp=1) + truth = mol.intor('int1e_kin', comp=1) + error = np.max(np.abs(us.reshape(-1)-truth.reshape(-1))) + print("CPU [g++ ]: \t", error) + if error > 1e-6: + print(us.reshape(-1)) + print(truth.reshape(-1)) + us = np.asarray( ipu_intor1e(mol, "int1e_kin", INT1E_KIN, N, 1)) + error = np.max(np.abs(us.reshape(-1)-truth.reshape(-1))) + print("IPU [popc]: \t", error) + if error > 1e-6: + print(us.reshape(-1)) + print(truth.reshape(-1)) + + if args.ovlp or args.all: + print("[Overlap Integral]") + us = cpu_intor1e(mol, 'int1e_ovlp', N, comp=1) + truth = mol.intor('int1e_ovlp', comp=1) + error = np.max(np.abs(us.reshape(-1)-truth.reshape(-1))) + print("CPU [g++ ]: \t", error) + if error > 1e-6: + print(us.reshape(-1)) + print(truth.reshape(-1)) + us = np.asarray( ipu_intor1e(mol, "int1e_ovlp", INT1E_OVLP, N, 1)) + error = np.max(np.abs(us.reshape(-1)-truth.reshape(-1))) + print("IPU [popc]: \t", error) + if error > 1e-6: + print(us.reshape(-1)) + print(truth.reshape(-1)) + + if args.nucgrad or args.all: + us = - cpu_intor1e(mol, 'int1e_ipnuc', N, comp=3) + truth = - mol.intor('int1e_ipnuc', comp=3) + print(us.reshape(-1)) + print(truth.reshape(-1)) + nuc = - np.transpose(np.asarray( ipu_intor1e(mol, "int1e_ipnuc", INT1E_NUC_IP, N, 3)), (0,2,1)) + print(nuc.reshape(-1)) + print(np.max(np.abs(nuc.reshape(-1)-truth.reshape(-1)))) + print("NUC:\t", np.allclose(nuc.reshape(-1), truth.reshape(-1))) + + if args.kingrad or args.all: + us = - cpu_intor1e(mol, 'int1e_ipkin', N, comp=3) + print(us.reshape(-1)) + truth = - mol.intor('int1e_ipkin', comp=3) + print(truth.reshape(-1)) + nuc = - np.transpose(np.asarray( ipu_intor1e(mol, "int1e_ipkin", INT1E_KIN_IP, N, 3)), (0,2,1)) + print(nuc.reshape(-1)) + print(np.max(np.abs(nuc.reshape(-1)-truth.reshape(-1)))) + print("NUC:\t", np.allclose(nuc.reshape(-1), truth.reshape(-1))) + + if args.ovlpgrad or args.all: + us = - cpu_intor1e(mol, 'int1e_ipovlp', N, comp=3) + print(us.reshape(-1)) + truth = - mol.intor('int1e_ipovlp', comp=3) + print(truth.reshape(-1)) + nuc = - np.transpose(np.asarray( ipu_intor1e(mol, "int1e_ipovlp", INT1E_OVLP_IP, N, 3)), (0,2,1)) + print(nuc.reshape(-1)) + print(np.max(np.abs(nuc.reshape(-1)-truth.reshape(-1)))) + print("NUC:\t", np.allclose(nuc.reshape(-1), truth.reshape(-1))) + + if args.eri or args.all: + print("[Electron Repulsion Integral]") + truth = mol.intor("int2e_sph") + us = cpu_intor2e(mol, "int2e_sph", N, 1, which_integral=INT2E_SPH) + error = np.max(np.abs(truth.reshape(-1)-us.reshape(-1))) + print("CPU [g++ ]", error) + if error > 1e-6: + print(us.reshape(-1)) + print(truth.reshape(-1)) + us = ipu_intor2e(mol, "int2e_sph", N, 1, which_integral=INT2E_SPH) + error = np.max(np.abs(truth.reshape(-1)-us.reshape(-1))) + print("IPU [popc]", error) + if error > 1e-6: + print(u.reshape(-1)) + print(truth.reshape(-1)) + + if args.erigrad or args.all: + print("[Grad of Electron Repulsion Integral]") + truth = mol.intor("int2e_ip1_sph") + us = cpu_intor2e(mol, "int2e_ip1_sph", N, 3, which_integral=INT2E_IP1_SPH) + error = np.max(np.abs(truth.reshape(-1)-us.reshape(-1))) + print("CPU [g++ ]:\t", error) + if error > 1e-6: + print(us.reshape(-1)) + print(truth.reshape(-1)) + us = ipu_intor2e(mol, "int2e_ip1_sph", N, 3, which_integral=INT2E_IP1_SPH) + error = np.max(np.abs(truth.reshape(-1)-us.reshape(-1))) + print("IPU [popc]: \t", error) + if error > 1e-6: + print(us.reshape(-1)) + + #us_ipu = intor(mol, "int2e_ip1_sph", N, 3, which_integral=INT2E_IP1_SPH) + #print(us_ipu.reshape(-1)) + #print(_truth.reshape(-1)) + #print(np.max(np.abs(_truth-us_ipu))) + + +exit() + +one_elect =False +if one_elect: + us = intor1e(mol, 'int1e_kin', N, comp=1) + truth = mol.intor('int1e_kin', comp=1) + ovlp = np.asarray( grad(mol, "int1e_kin", INT1E_KIN, N, 1)) + print(np.max(np.abs(ovlp.reshape(-1)-truth.reshape(-1)))) + + us = intor1e(mol, 'int1e_ovlp', N, comp=1) + truth = mol.intor('int1e_ovlp', comp=1) + ovlp = np.asarray( grad(mol, "int1e_ovlp", INT1E_OVLP, N, 1)) + print(np.max(np.abs(ovlp.reshape(-1)-truth.reshape(-1)))) + + + + us = - intor1e(mol, 'int1e_ipkin', N, comp=3) + truth = - mol.intor('int1e_ipkin', comp=3) + ovlp = - np.transpose( np.asarray( grad(mol, "int1e_ipkin", INT1E_KIN_IP, N, 3)), (0, 2, 1)) + print(np.max(np.abs(ovlp.reshape(-1)-truth.reshape(-1)))) + + us = - intor1e(mol, 'int1e_ipovlp', N, comp=3) + truth = - mol.intor('int1e_ipovlp', comp=3) + print(truth.shape) + ovlp = - np.transpose( np.asarray( grad(mol, "int1e_ipovlp", INT1E_OVLP_IP, N, 3)), (0, 2, 1)) + print(np.max(np.abs(ovlp.reshape(-1)-truth.reshape(-1)))) + + us = - intor1e(mol, 'int1e_ipnuc', N, comp=3) + truth = - mol.intor('int1e_ipnuc', comp=3) + print(truth.shape) + nuc = - np.transpose( np.asarray( grad(mol, "int1e_ipnuc", INT1E_NUC_IP, N, 3)), (0, 2, 1)) + print(np.max(np.abs(nuc.reshape(-1)-truth.reshape(-1)))) + + +one_elect_forward = False + +if one_elect_forward: + print("one electron forward pass") + truth = mol.intor_symmetric('int1e_kin') # (N,N) + us = intor1e(mol,'int1e_kin', N, 1) # (N,N) + print(np.max(np.abs(truth-us))) + print(np.allclose(truth, us)) + # got kin and nuc, next overlap, then derivatives. + # perhaps then split over tiles => make faster. + kin = mol.intor_symmetric('int1e_kin').reshape(-1) # (N,N) + nuc = mol.intor_symmetric('int1e_nuc').reshape(-1) # (N,N) + ovlp = mol.intor_symmetric('int1e_ovlp').reshape(-1) # (N,N) -us_ipu = intor(mol, "int2e_ip1_sph", N, 3, which_integral=INT2E_IP1_SPH) -print(us_ipu.reshape(-1)) -print(_truth.reshape(-1)) -print(np.max(np.abs(_truth-us_ipu))) + kin1 = intor1e(mol, 'int1e_kin', N, 1).reshape(-1) # (N,N) + nuc1 = intor1e(mol, 'int1e_nuc', N, 1).reshape(-1) # (N,N) + ovlp1 = intor1e(mol, 'int1e_ovlp', N, 1).reshape(-1) # (N,N) + kin2 = np.asarray(grad(mol, "int1e_kin", INT1E_KIN, N, 1)).reshape(-1) + nuc2 = np.asarray(grad(mol, "int1e_nuc", INT1E_NUC, N, 1)).reshape(-1) + ovlp2 = np.asarray(grad(mol, "int1e_ovlp", INT1E_OVLP, N, 1)).reshape(-1) + print(kin) + print(kin1) + print(kin2) + + print(nuc) + print(nuc1) + print(nuc2) + + print(ovlp) + print(ovlp1) + print(ovlp2) + + + + truth = mol.intor("int2e_sph") + us = intor(mol, "int2e_sph", N, 1, which_integral=INT2E_SPH) + print(us.reshape(-1)) + print(truth.reshape(-1)) + + print(np.max(np.abs(truth-us))) + #assert np.allclose(truth, us ) + print(np.allclose(truth, us)) + + _truth = mol.intor("int2e_ip1") + _us = intor(mol, "int2e_ip1_sph", N, 3, which_integral=INT2E_IP1_SPH) + print() + print("ERI grad") + print(_truth.reshape(-1)) + print(_us.reshape(-1)) + print(np.max(np.abs(_truth-_us))) + + + + eri = False + if eri: + us_ipu = intor(mol, "int2e_sph", N, 1, which_integral=INT2E_SPH) + print(us_ipu.reshape(-1)) + print(np.max(np.abs(truth-us_ipu))) + + #assert np.allclose(truth, us ) + + us_ipu = intor(mol, "int2e_ip1_sph", N, 3, which_integral=INT2E_IP1_SPH) + print(us_ipu.reshape(-1)) + print(_truth.reshape(-1)) + print(np.max(np.abs(_truth-us_ipu))) diff --git a/pyscf_ipu/electron_repulsion/libcint/readme.MD b/pyscf_ipu/electron_repulsion/libcint/readme.MD new file mode 100644 index 0000000..af7ffa8 --- /dev/null +++ b/pyscf_ipu/electron_repulsion/libcint/readme.MD @@ -0,0 +1,2 @@ +# popcint +Libcint (manually) compiled to IPU. \ No newline at end of file From 575dedf35742615738ab464c0fb04185474b34a5 Mon Sep 17 00:00:00 2001 From: alexandermath Date: Sat, 30 Sep 2023 19:41:27 +0000 Subject: [PATCH 14/27] Cleaned a few things. --- pyscf_ipu/electron_repulsion/libcint/libcint | 1 + .../electron_repulsion/libcint/libcint.py | 151 ++---------------- 2 files changed, 10 insertions(+), 142 deletions(-) create mode 160000 pyscf_ipu/electron_repulsion/libcint/libcint diff --git a/pyscf_ipu/electron_repulsion/libcint/libcint b/pyscf_ipu/electron_repulsion/libcint/libcint new file mode 160000 index 0000000..653d8c9 --- /dev/null +++ b/pyscf_ipu/electron_repulsion/libcint/libcint @@ -0,0 +1 @@ +Subproject commit 653d8c941d40451c3c246d4f403ae08afb304960 diff --git a/pyscf_ipu/electron_repulsion/libcint/libcint.py b/pyscf_ipu/electron_repulsion/libcint/libcint.py index 01a7f41..ac163d4 100644 --- a/pyscf_ipu/electron_repulsion/libcint/libcint.py +++ b/pyscf_ipu/electron_repulsion/libcint/libcint.py @@ -1,5 +1,5 @@ # Copyright (c) 2023 Graphcore Ltd. All rights reserved. -# [ ] Refactor into {def int2e_sph, def int1e_nuc, ...}. +# [x] Refactor into {def int2e_sph, def int1e_nuc, ...}. # [ ] Add tile-mapping of integral computation. # [ ] Consider how to interface this code into nanoDFT. # [ ] Remove hard-coding of tensor (i.e. move shape computation to python/jax.trace). @@ -28,14 +28,14 @@ NGRIDS = 11 PTR_GRIDS = 12 -INT1E_KIN = 0 -INT1E_NUC = 1 -INT1E_OVLP = 2 -INT1E_KIN_IP = 3 -INT1E_NUC_IP = 4 +INT1E_KIN = 0 +INT1E_NUC = 1 +INT1E_OVLP = 2 +INT1E_KIN_IP = 3 +INT1E_NUC_IP = 4 INT1E_OVLP_IP = 5 -INT2E_SPH=6 -INT2E_IP1_SPH=7 +INT2E_SPH = 6 +INT2E_IP1_SPH = 7 def make_loc(bas, key): if 'cart' in key: @@ -119,10 +119,8 @@ def ipu_intor1e(self, intor, which_integral, N, comp=None, hermi=0, aosym='s1', ao_loc = make_loc(bas, intor_name) shape = (N, N, comp) - prefix = 'GTO' dtype = numpy.double - drv_name = prefix + 'int2c' mat = numpy.ndarray(shape, dtype, out, order='F') @@ -178,7 +176,6 @@ def cpu_getints4c(intor_name, atm, bas, env, N, shls_slice=None, comp=1, env = env.astype(np.float32) c_env = env.ctypes.data_as(ctypes.c_void_p) - #ic| intor_name: 'int2e_sph', 'GTOnr2e_fill_drv' cintopt = None prescreen = lib.c_null_ptr() @@ -197,8 +194,6 @@ def cpu_intor2e(self, intor, N, comp=None, hermi=0, aosym='s1', out=None, shls_s def ipu_getints4c(intor_name, atm, bas, env, N, shls_slice=None, comp=1, aosym='s1', ao_loc=None, cintopt=None, out=None, which_integral=-1): - #c_atm = atm.ctypes.data_as(ctypes.c_void_p) - #c_bas = bas.ctypes.data_as(ctypes.c_void_p) natm = atm.shape[0] nbas = bas.shape[0] @@ -216,21 +211,9 @@ def ipu_getints4c(intor_name, atm, bas, env, N, shls_slice=None, comp=1, out = out.astype(np.float32) env = env.astype(np.float32) - #c_env = env.ctypes.data_as(ctypes.c_void_p) - #ic| intor_name: 'int2e_sph', 'GTOnr2e_fill_drv' - - cintopt = None - prescreen = lib.c_null_ptr() - '''drv(getattr(libcgto, intor_name), fill, prescreen, - out.ctypes.data_as(ctypes.c_void_p), ctypes.c_int(comp), - (ctypes.c_int*8)(*shls_slice), - ao_loc.ctypes.data_as(ctypes.c_void_p), cintopt, - c_atm, ctypes.c_int(natm), c_bas, ctypes.c_int(nbas), c_env)''' - from tessellate_ipu import create_ipu_tile_primitive, ipu_cycle_count, tile_map, tile_put_sharded, tile_put_replicated vertex_filename = osp.join(osp.dirname(__file__), "libcint.cpp") - #mat, shls_slice, ao_loc, atm, bas, env grad = create_ipu_tile_primitive( "Int2e" , "Int2e" , @@ -239,21 +222,12 @@ def ipu_getints4c(intor_name, atm, bas, env, N, shls_slice=None, comp=1, gp_filename=vertex_filename, perf_estimate=100, ) - - - #intor_name, N, atm, bas, env, shls_slice, comp, hermi, ao_loc, cintopt, out=\ - #intor_name+"_sph", N, self._atm, self._bas, self._env, shls_slice, comp, hermi, None, None, out natm = atm.shape[0] nbas = bas.shape[0] prefix = 'GTO' - dtype = numpy.double - drv_name = prefix + 'int2c' - - - # type float32 = "#define dtype float" in open("libcint.c", "r").read() if float32: out = out.astype(np.float32) @@ -274,7 +248,7 @@ def ipu_getints4c(intor_name, atm, bas, env, N, shls_slice=None, comp=1, value = tile_map(grad, out, shls_slice, ao_loc, atm, bas, env, natm, nbas, which_integral, comp) - out = value.array # value.array[0] + out = value.array if comp == 1: out = out[0] @@ -414,110 +388,3 @@ def ipu_intor2e(self, intor, N, comp=None, hermi=0, aosym='s1', out=None, shls_s if error > 1e-6: print(us.reshape(-1)) - #us_ipu = intor(mol, "int2e_ip1_sph", N, 3, which_integral=INT2E_IP1_SPH) - #print(us_ipu.reshape(-1)) - #print(_truth.reshape(-1)) - #print(np.max(np.abs(_truth-us_ipu))) - - -exit() - -one_elect =False -if one_elect: - us = intor1e(mol, 'int1e_kin', N, comp=1) - truth = mol.intor('int1e_kin', comp=1) - ovlp = np.asarray( grad(mol, "int1e_kin", INT1E_KIN, N, 1)) - print(np.max(np.abs(ovlp.reshape(-1)-truth.reshape(-1)))) - - us = intor1e(mol, 'int1e_ovlp', N, comp=1) - truth = mol.intor('int1e_ovlp', comp=1) - ovlp = np.asarray( grad(mol, "int1e_ovlp", INT1E_OVLP, N, 1)) - print(np.max(np.abs(ovlp.reshape(-1)-truth.reshape(-1)))) - - - - us = - intor1e(mol, 'int1e_ipkin', N, comp=3) - truth = - mol.intor('int1e_ipkin', comp=3) - ovlp = - np.transpose( np.asarray( grad(mol, "int1e_ipkin", INT1E_KIN_IP, N, 3)), (0, 2, 1)) - print(np.max(np.abs(ovlp.reshape(-1)-truth.reshape(-1)))) - - us = - intor1e(mol, 'int1e_ipovlp', N, comp=3) - truth = - mol.intor('int1e_ipovlp', comp=3) - print(truth.shape) - ovlp = - np.transpose( np.asarray( grad(mol, "int1e_ipovlp", INT1E_OVLP_IP, N, 3)), (0, 2, 1)) - print(np.max(np.abs(ovlp.reshape(-1)-truth.reshape(-1)))) - - us = - intor1e(mol, 'int1e_ipnuc', N, comp=3) - truth = - mol.intor('int1e_ipnuc', comp=3) - print(truth.shape) - nuc = - np.transpose( np.asarray( grad(mol, "int1e_ipnuc", INT1E_NUC_IP, N, 3)), (0, 2, 1)) - print(np.max(np.abs(nuc.reshape(-1)-truth.reshape(-1)))) - - -one_elect_forward = False - -if one_elect_forward: - print("one electron forward pass") - truth = mol.intor_symmetric('int1e_kin') # (N,N) - us = intor1e(mol,'int1e_kin', N, 1) # (N,N) - print(np.max(np.abs(truth-us))) - print(np.allclose(truth, us)) - # got kin and nuc, next overlap, then derivatives. - # perhaps then split over tiles => make faster. - kin = mol.intor_symmetric('int1e_kin').reshape(-1) # (N,N) - nuc = mol.intor_symmetric('int1e_nuc').reshape(-1) # (N,N) - ovlp = mol.intor_symmetric('int1e_ovlp').reshape(-1) # (N,N) - - kin1 = intor1e(mol, 'int1e_kin', N, 1).reshape(-1) # (N,N) - nuc1 = intor1e(mol, 'int1e_nuc', N, 1).reshape(-1) # (N,N) - ovlp1 = intor1e(mol, 'int1e_ovlp', N, 1).reshape(-1) # (N,N) - - kin2 = np.asarray(grad(mol, "int1e_kin", INT1E_KIN, N, 1)).reshape(-1) - nuc2 = np.asarray(grad(mol, "int1e_nuc", INT1E_NUC, N, 1)).reshape(-1) - ovlp2 = np.asarray(grad(mol, "int1e_ovlp", INT1E_OVLP, N, 1)).reshape(-1) - - print(kin) - print(kin1) - print(kin2) - - print(nuc) - print(nuc1) - print(nuc2) - - print(ovlp) - print(ovlp1) - print(ovlp2) - - - - truth = mol.intor("int2e_sph") - us = intor(mol, "int2e_sph", N, 1, which_integral=INT2E_SPH) - print(us.reshape(-1)) - print(truth.reshape(-1)) - - print(np.max(np.abs(truth-us))) - #assert np.allclose(truth, us ) - print(np.allclose(truth, us)) - - _truth = mol.intor("int2e_ip1") - _us = intor(mol, "int2e_ip1_sph", N, 3, which_integral=INT2E_IP1_SPH) - print() - print("ERI grad") - print(_truth.reshape(-1)) - print(_us.reshape(-1)) - print(np.max(np.abs(_truth-_us))) - - - - eri = False - if eri: - us_ipu = intor(mol, "int2e_sph", N, 1, which_integral=INT2E_SPH) - print(us_ipu.reshape(-1)) - print(np.max(np.abs(truth-us_ipu))) - - #assert np.allclose(truth, us ) - - us_ipu = intor(mol, "int2e_ip1_sph", N, 3, which_integral=INT2E_IP1_SPH) - print(us_ipu.reshape(-1)) - print(_truth.reshape(-1)) - print(np.max(np.abs(_truth-us_ipu))) From 0571e795dcb244dfbcf80a5fe9bf6e2541499a49 Mon Sep 17 00:00:00 2001 From: alexandermath Date: Sat, 30 Sep 2023 19:57:23 +0000 Subject: [PATCH 15/27] Prettified test cases and put output in readme. --- .../electron_repulsion/libcint/libcint.py | 107 ++++++------------ .../electron_repulsion/libcint/readme.MD | 84 +++++++++++++- 2 files changed, 118 insertions(+), 73 deletions(-) diff --git a/pyscf_ipu/electron_repulsion/libcint/libcint.py b/pyscf_ipu/electron_repulsion/libcint/libcint.py index ac163d4..64c6862 100644 --- a/pyscf_ipu/electron_repulsion/libcint/libcint.py +++ b/pyscf_ipu/electron_repulsion/libcint/libcint.py @@ -272,119 +272,82 @@ def ipu_intor2e(self, intor, N, comp=None, hermi=0, aosym='s1', out=None, shls_s parser.add_argument('-ovlpgrad', action="store_true") parser.add_argument('-erigrad', action="store_true") parser.add_argument('-all', action="store_true") + parser.add_argument("-basis", type=str, default="sto3g") args = parser.parse_args() - mol = pyscf.gto.Mole(atom="H 0 0 0; H 0 0 1; ", basis="6-31g") + mol = pyscf.gto.Mole(atom="H 0 0 0; H 0 0 1; ", basis=args.basis) mol.build() N = mol.nao_nr() print("[N=%i]"%N) - if args.nuc or args.all: - print("[Nuclear Integral]") - us = cpu_intor1e(mol, 'int1e_nuc', N, comp=1) - truth = mol.intor('int1e_nuc', comp=1) + def test(truth, us, str): error = np.max(us.reshape(-1)-truth.reshape(-1)) - print("CPU [g++ ]: \t", error) + print(str, error) if error > 1e-6: print(us.reshape(-1)) print(truth.reshape(-1)) + + if args.nuc or args.all: + print("\n[Nuclear Integral]") + us = cpu_intor1e(mol, 'int1e_nuc', N, comp=1) + truth = mol.intor('int1e_nuc', comp=1) + test(us, truth, "CPU: \t") us = np.asarray( ipu_intor1e(mol, "int1e_nuc", INT1E_NUC, N, 1)) - error = np.max(us.reshape(-1)-truth.reshape(-1)) - print("IPU [popc]: \t", error) - if error > 1e-6: - print(us.reshape(-1)) - print(truth.reshape(-1)) + test(us, truth, "IPU: \t") if args.kin or args.all: - print("[Kinetic Integral]") + print("\n[Kinetic Integral]") us = cpu_intor1e(mol, 'int1e_kin', N, comp=1) truth = mol.intor('int1e_kin', comp=1) - error = np.max(np.abs(us.reshape(-1)-truth.reshape(-1))) - print("CPU [g++ ]: \t", error) - if error > 1e-6: - print(us.reshape(-1)) - print(truth.reshape(-1)) + test(us, truth, "CPU: \t") us = np.asarray( ipu_intor1e(mol, "int1e_kin", INT1E_KIN, N, 1)) - error = np.max(np.abs(us.reshape(-1)-truth.reshape(-1))) - print("IPU [popc]: \t", error) - if error > 1e-6: - print(us.reshape(-1)) - print(truth.reshape(-1)) + test(us, truth, "IPU: \t") if args.ovlp or args.all: - print("[Overlap Integral]") + print("\n[Overlap Integral]") us = cpu_intor1e(mol, 'int1e_ovlp', N, comp=1) truth = mol.intor('int1e_ovlp', comp=1) - error = np.max(np.abs(us.reshape(-1)-truth.reshape(-1))) - print("CPU [g++ ]: \t", error) - if error > 1e-6: - print(us.reshape(-1)) - print(truth.reshape(-1)) + test(us, truth, "CPU: \t") us = np.asarray( ipu_intor1e(mol, "int1e_ovlp", INT1E_OVLP, N, 1)) - error = np.max(np.abs(us.reshape(-1)-truth.reshape(-1))) - print("IPU [popc]: \t", error) - if error > 1e-6: - print(us.reshape(-1)) - print(truth.reshape(-1)) + test(us, truth, "IPU: \t") if args.nucgrad or args.all: + print("\n[Grad Nuclear]") us = - cpu_intor1e(mol, 'int1e_ipnuc', N, comp=3) truth = - mol.intor('int1e_ipnuc', comp=3) - print(us.reshape(-1)) - print(truth.reshape(-1)) - nuc = - np.transpose(np.asarray( ipu_intor1e(mol, "int1e_ipnuc", INT1E_NUC_IP, N, 3)), (0,2,1)) - print(nuc.reshape(-1)) - print(np.max(np.abs(nuc.reshape(-1)-truth.reshape(-1)))) - print("NUC:\t", np.allclose(nuc.reshape(-1), truth.reshape(-1))) + test(us, truth, "CPU: \t") + us = - np.transpose(np.asarray( ipu_intor1e(mol, "int1e_ipnuc", INT1E_NUC_IP, N, 3)), (0,2,1)) + test(us, truth, "IPU: \t") if args.kingrad or args.all: + print("\n[Grad Kinetic]") us = - cpu_intor1e(mol, 'int1e_ipkin', N, comp=3) - print(us.reshape(-1)) truth = - mol.intor('int1e_ipkin', comp=3) - print(truth.reshape(-1)) - nuc = - np.transpose(np.asarray( ipu_intor1e(mol, "int1e_ipkin", INT1E_KIN_IP, N, 3)), (0,2,1)) - print(nuc.reshape(-1)) - print(np.max(np.abs(nuc.reshape(-1)-truth.reshape(-1)))) - print("NUC:\t", np.allclose(nuc.reshape(-1), truth.reshape(-1))) + test(us, truth, "CPU: \t") + us = - np.transpose(np.asarray( ipu_intor1e(mol, "int1e_ipkin", INT1E_KIN_IP, N, 3)), (0,2,1)) + test(us, truth, "IPU: \t") if args.ovlpgrad or args.all: + print("\n[Grad Overlap]") us = - cpu_intor1e(mol, 'int1e_ipovlp', N, comp=3) - print(us.reshape(-1)) truth = - mol.intor('int1e_ipovlp', comp=3) - print(truth.reshape(-1)) - nuc = - np.transpose(np.asarray( ipu_intor1e(mol, "int1e_ipovlp", INT1E_OVLP_IP, N, 3)), (0,2,1)) - print(nuc.reshape(-1)) - print(np.max(np.abs(nuc.reshape(-1)-truth.reshape(-1)))) - print("NUC:\t", np.allclose(nuc.reshape(-1), truth.reshape(-1))) + test(us, truth, "CPU: \t") + us = - np.transpose(np.asarray( ipu_intor1e(mol, "int1e_ipovlp", INT1E_OVLP_IP, N, 3)), (0,2,1)) + test(us, truth, "IPU: \t") if args.eri or args.all: - print("[Electron Repulsion Integral]") + print("\n[Electron Repulsion Integral]") truth = mol.intor("int2e_sph") us = cpu_intor2e(mol, "int2e_sph", N, 1, which_integral=INT2E_SPH) - error = np.max(np.abs(truth.reshape(-1)-us.reshape(-1))) - print("CPU [g++ ]", error) - if error > 1e-6: - print(us.reshape(-1)) - print(truth.reshape(-1)) + test(us, truth, "CPU: \t") us = ipu_intor2e(mol, "int2e_sph", N, 1, which_integral=INT2E_SPH) - error = np.max(np.abs(truth.reshape(-1)-us.reshape(-1))) - print("IPU [popc]", error) - if error > 1e-6: - print(u.reshape(-1)) - print(truth.reshape(-1)) + test(us, truth, "IPU: \t") if args.erigrad or args.all: - print("[Grad of Electron Repulsion Integral]") + print("\n[Grad of Electron Repulsion Integral]") truth = mol.intor("int2e_ip1_sph") us = cpu_intor2e(mol, "int2e_ip1_sph", N, 3, which_integral=INT2E_IP1_SPH) - error = np.max(np.abs(truth.reshape(-1)-us.reshape(-1))) - print("CPU [g++ ]:\t", error) - if error > 1e-6: - print(us.reshape(-1)) - print(truth.reshape(-1)) + test(us, truth, "CPU: \t") us = ipu_intor2e(mol, "int2e_ip1_sph", N, 3, which_integral=INT2E_IP1_SPH) - error = np.max(np.abs(truth.reshape(-1)-us.reshape(-1))) - print("IPU [popc]: \t", error) - if error > 1e-6: - print(us.reshape(-1)) + test(us, truth, "IPU: \t") diff --git a/pyscf_ipu/electron_repulsion/libcint/readme.MD b/pyscf_ipu/electron_repulsion/libcint/readme.MD index af7ffa8..cc0e252 100644 --- a/pyscf_ipu/electron_repulsion/libcint/readme.MD +++ b/pyscf_ipu/electron_repulsion/libcint/readme.MD @@ -1,2 +1,84 @@ # popcint -Libcint (manually) compiled to IPU. \ No newline at end of file +Libcint (manually) compiled to IPU implementing + +``` +mol.intor("int1e_nuc") # nuclear integral +mol.intor("int1e_kin") # kinetic integral +mol.intor("int1e_ovlp") # overlap integral + +mol.intor("int1e_ipnuc") # gradient of nuclear integral +mol.intor("int1e_ipkin") # gradient of kinetic integral +mol.intor("int1e_ipovlp") # gradient of overlap integral + +mol.intor("int2e_sph") # electron repulsion integral +mol.intor("int2e_ip1_sph") # gradient (ip1) of electron repulsion integral +``` + +You can test all integrals with `./cpp_libcint.sh -all`. The C++ plumbing to run all integrals is in place and all (but kinetic) pass a simple H2 test-case in STO3G. The test case compiles libcint.c to CPU w/ G++ and then IPU using tesselate. + +``` +> ./cpp_libcint.sh -all + +Compiling with C++ +Done compiling. Calling C code from python. +[N=2] + +[Nuclear Integral] +CPU: 2.763163926555734e-07 +Compiling module jit_ipu_intor1e.0: +[##################################################] 100% Compilation Finished [Elapsed: 00:00:15.6] +IPU: 2.763163926555734e-07 + +[Kinetic Integral] +CPU: -1.8022852765753328e-08 +Compiling module jit_ipu_intor1e.1: +[##################################################] 100% Compilation Finished [Elapsed: 00:00:15.9] +IPU: -1.05722721688295e-08 + +[Overlap Integral] +CPU: -1.2445099606406274e-07 +Compiling module jit_ipu_intor1e.2: +[##################################################] 100% Compilation Finished [Elapsed: 00:00:16.0] +IPU: -6.484635128867211e-08 + +[Grad Nuclear] +CPU: 7.246001532124069e-08 +Compiling module jit_ipu_intor1e.3: +[##################################################] 100% Compilation Finished [Elapsed: 00:00:15.8] +IPU: 7.246001532124069e-08 + +[Grad Kinetic] +CPU: 0.22741775584087665 +[ 0. -0. -0. 0. 0. -0. + -0. 0. 0. 0.19630939 -0.19630939 0. ] +[-0.0000000e+00 5.6303712e-04 -5.6303712e-04 -0.0000000e+00 + -1.4645594e-01 2.4947241e-02 -2.2242269e-02 1.6426709e-01 + -0.0000000e+00 -3.1108368e-02 -1.6386819e-01 9.0011621e-01] +Compiling module jit_ipu_intor1e.4: +[##################################################] 100% Compilation Finished [Elapsed: 00:00:15.8] +T[1.2]: inside CINTset_pairdata +T[1.2]: inside CINTset_pairdata +IPU: 0.1963094174861908 +[ 0. -0. -0. 0. 0. -0. + -0. 0. 0. 0.19630939 -0.19630939 0. ] +[-0. -0. -0. -0. -0. -0. + -0. -0. -0.19630942 -0. -0. -0. ] + +[Grad Overlap] +CPU: 6.077975783780332e-08 +Compiling module jit_ipu_intor1e.5: +[##################################################] 100% Compilation Finished [Elapsed: 00:00:15.5] +IPU: 6.077975783780332e-08 + +[Electron Repulsion Integral] +CPU: -4.443460513425812e-08 +Compiling module jit_ipu_getints4c.6: +[##################################################] 100% Compilation Finished [Elapsed: 00:00:15.8] +IPU: -2.953344391265489e-08 + +[Grad of Electron Repulsion Integral] +CPU: 1.341920186359591e-07 +Compiling module jit_ipu_getints4c.7: +[##################################################] 100% Compilation Finished [Elapsed: 00:00:15.6] +IPU: 1.1929085744211143e-07 +``` \ No newline at end of file From 53c07caa6399e5b327f8f29be154bb7fc1c9e5e1 Mon Sep 17 00:00:00 2001 From: alexandermath Date: Sat, 30 Sep 2023 19:59:43 +0000 Subject: [PATCH 16/27] Changing name to popcint. --- .../electron_repulsion/popcint/libcint.c | 28673 ++++++++++++++++ .../electron_repulsion/popcint/libcint.cpp | 162 + .../electron_repulsion/popcint/libcint.py | 353 + .../electron_repulsion/popcint/libcint.sh | 7 + .../electron_repulsion/popcint/readme.MD | 84 + 5 files changed, 29279 insertions(+) create mode 100644 pyscf_ipu/electron_repulsion/popcint/libcint.c create mode 100644 pyscf_ipu/electron_repulsion/popcint/libcint.cpp create mode 100644 pyscf_ipu/electron_repulsion/popcint/libcint.py create mode 100755 pyscf_ipu/electron_repulsion/popcint/libcint.sh create mode 100644 pyscf_ipu/electron_repulsion/popcint/readme.MD diff --git a/pyscf_ipu/electron_repulsion/popcint/libcint.c b/pyscf_ipu/electron_repulsion/popcint/libcint.c new file mode 100644 index 0000000..b259c53 --- /dev/null +++ b/pyscf_ipu/electron_repulsion/popcint/libcint.c @@ -0,0 +1,28673 @@ +// Copyright (c) 2023 Graphcore Ltd. All rights reserved. +#ifdef __cplusplus +extern "C" { +#endif + +#include +#include + +#ifdef __POPC__ +#else + #include +#endif + +#define dtype float +#define print false + +#define CINT_VERSION 6.0.0 +#define CINT_SOVERSION @cint_SOVERSION + +#ifdef I8 +#include +#define FINT int //int +#else +#define FINT int//int +#endif + +#ifdef CACHE_SIZE_I8 +#include +#define CACHE_SIZE_T int64_t +#else +#define CACHE_SIZE_T int64_t +#endif + +#define PTR_EXPCUTOFF 0 +#define PTR_COMMON_ORIG 1 +#define PTR_RINV_ORIG 4 +#define PTR_RINV_ZETA 7 +#define PTR_RANGE_OMEGA 8 +#define PTR_F12_ZETA 9 +#define PTR_GTG_ZETA 10 +#define NGRIDS 11 +#define PTR_GRIDS 12 +#define PTR_ENV_START 20 + + +#define CHARGE_OF 0 +#define PTR_COORD 1 +#define NUC_MOD_OF 2 +#define PTR_ZETA 3 +#define PTR_FRAC_CHARGE 4 +#define RESERVE_ATMSLOT 5 +#define ATM_SLOTS 6 + + +#define ATOM_OF 0 +#define ANG_OF 1 +#define NPRIM_OF 2 +#define NCTR_OF 3 +#define KAPPA_OF 4 +#define PTR_EXP 5 +#define PTR_COEFF 6 +#define RESERVE_BASLOT 7 +#define BAS_SLOTS 8 + + +#define POSX 0 +#define POSY 1 +#define POSZ 2 +#define POS1 3 + + +#define POSXX 0 +#define POSYX 1 +#define POSZX 2 +#define POS1X 3 +#define POSXY 4 +#define POSYY 5 +#define POSZY 6 +#define POS1Y 7 +#define POSXZ 8 +#define POSYZ 9 +#define POSZZ 10 +#define POS1Z 11 +#define POSX1 12 +#define POSY1 13 +#define POSZ1 14 +#define POS11 15 + + +#define TSRX 0 +#define TSRY 1 +#define TSRZ 2 +#define TSRXX 0 +#define TSRXY 1 +#define TSRXZ 2 +#define TSRYX 3 +#define TSRYY 4 +#define TSRYZ 5 +#define TSRZX 6 +#define TSRZY 7 +#define TSRZZ 8 + + +#define MXRYSROOTS 32 +#define ANG_MAX 15 +#define LMAX1 16 +#define CART_MAX 136 +#define SHLS_MAX 1048576 +#define NPRIM_MAX 64 +#define NCTR_MAX 64 + +#define POINT_NUC 1 +#define GAUSSIAN_NUC 2 +#define FRAC_CHARGE_NUC 3 + +#define bas(SLOT,I) bas[BAS_SLOTS * (I) + (SLOT)] +#define atm(SLOT,I) atm[ATM_SLOTS * (I) + (SLOT)] + +#if !defined HAVE_DEFINED_CINTOPT_H +#define HAVE_DEFINED_CINTOPT_H +typedef struct { + dtype rij[3]; + dtype eij; + dtype cceij; +} PairData; +typedef struct { + FINT **index_xyz_array; + FINT **non0ctr; + FINT **sortedidx; + FINT nbas; + dtype **log_max_coeff; + PairData **pairdata; +} CINTOpt; + + +#define HAVE_DEFINED_CINTENVVARS_H +typedef struct { + FINT *atm; + FINT *bas; + dtype *env; + FINT *shls; + FINT natm; + FINT nbas; + + FINT i_l; + FINT j_l; + FINT k_l; + FINT l_l; + FINT nfi; + FINT nfj; + + union {FINT nfk; FINT grids_offset;}; + union {FINT nfl; FINT ngrids;}; + FINT nf; + FINT rys_order; + FINT x_ctr[4]; + + FINT gbits; + FINT ncomp_e1; + FINT ncomp_e2; + FINT ncomp_tensor; + + + FINT li_ceil; + FINT lj_ceil; + FINT lk_ceil; + FINT ll_ceil; + FINT g_stride_i; + FINT g_stride_k; + FINT g_stride_l; + FINT g_stride_j; + FINT nrys_roots; + FINT g_size; + + FINT g2d_ijmax; + FINT g2d_klmax; + dtype common_factor; + dtype expcutoff; + dtype rirj[3]; + dtype rkrl[3]; + dtype *rx_in_rijrx; + dtype *rx_in_rklrx; + + dtype *ri; + dtype *rj; + dtype *rk; + + + union {dtype *rl; dtype *grids;}; + + #ifdef __cplusplus + FINT (*f_g0_2e)(...); + void (*f_g0_2d4d)(...); + void (*f_gout)(...); + #else + FINT (*f_g0_2e)(); + void (*f_g0_2d4d)(); + void (*f_gout)(); + #endif + + + + CINTOpt *opt; + + + int *idx; + dtype ai[1]; + dtype aj[1]; + dtype ak[1]; + dtype al[1]; + dtype fac[1]; + dtype rij[3]; + dtype rkl[3]; +} CINTEnvVars; +#endif + +// using global variable instead of inside envs. +// fixes problem with inconsistency between IPU model and IPU. +//void (*f_gout)(dtype *gout, dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty); +// +int WHICH_INTEGRAL = -1; + +int INT1E_KIN = 0; +int INT1E_NUC = 1; +int INT1E_OVLP = 2; + +int INT1E_KIN_IP = 3; +int INT1E_NUC_IP = 4; +int INT1E_OVLP_IP = 5; + +int INT2E_SPH = 6; +int INT2E_IP1_SPH = 7; + + +FINT CINTlen_cart(const FINT l); +FINT CINTlen_spinor(const FINT bas_id, const FINT *bas); + +FINT CINTcgtos_cart(const FINT bas_id, const FINT *bas); +FINT CINTcgtos_spheric(const FINT bas_id, const FINT *bas); +FINT CINTcgtos_spinor(const FINT bas_id, const FINT *bas); +FINT CINTcgto_cart(const FINT bas_id, const FINT *bas); +FINT CINTcgto_spheric(const FINT bas_id, const FINT *bas); +FINT CINTcgto_spinor(const FINT bas_id, const FINT *bas); + +void CINTgout1e_int1e_kin(dtype *gout, dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty); + + + +FINT CINTtot_pgto_spheric(const FINT *bas, const FINT nbas); +FINT CINTtot_pgto_spinor(const FINT *bas, const FINT nbas); + +FINT CINTtot_cgto_cart(const FINT *bas, const FINT nbas); +FINT CINTtot_cgto_spheric(const FINT *bas, const FINT nbas); +FINT CINTtot_cgto_spinor(const FINT *bas, const FINT nbas); + +void CINTshells_cart_offset(FINT ao_loc[], const FINT *bas, const FINT nbas); +void CINTshells_spheric_offset(FINT ao_loc[], const FINT *bas, const FINT nbas); +void CINTshells_spinor_offset(FINT ao_loc[], const FINT *bas, const FINT nbas); + +dtype *CINTc2s_bra_sph(dtype *sph, FINT nket, dtype *cart, FINT l); +dtype *CINTc2s_ket_sph(dtype *sph, FINT nket, dtype *cart, FINT l); +dtype *CINTc2s_ket_sph1(dtype *sph, dtype *cart, FINT lds, FINT ldc, FINT l); + +dtype CINTgto_norm(FINT n, dtype a); + +void CINTinit_2e_optimizer(CINTOpt **opt, FINT *atm, FINT natm, + FINT *bas, FINT nbas, dtype *env){}; +void CINTinit_optimizer(CINTOpt **opt, FINT *atm, FINT natm, + FINT *bas, FINT nbas, dtype *env); +void CINTdel_2e_optimizer(CINTOpt **opt); +void CINTdel_optimizer(CINTOpt **opt); + +FINT cint2e_cart(dtype *opijkl, FINT *shls, + FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, + CINTOpt *opt); +void cint2e_cart_optimizer(CINTOpt **opt, FINT *atm, FINT natm, + FINT *bas, FINT nbas, dtype *env); +FINT cint2e_sph(dtype *opijkl, FINT *shls, + FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, + CINTOpt *opt); +void cint2e_sph_optimizer(CINTOpt **opt, FINT *atm, FINT natm, + FINT *bas, FINT nbas, dtype *env); +FINT cint2e(dtype *opijkl, FINT *shls, + FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, + CINTOpt *opt); +void cint2e_optimizer(CINTOpt **opt, FINT *atm, FINT natm, + FINT *bas, FINT nbas, dtype *env); + +#ifndef __cplusplus +//#include + +void CINTc2s_ket_spinor_sf1(dtype *gspa, dtype *gspb, dtype *gcart, + FINT lds, FINT ldc, FINT nctr, FINT l, FINT kappa); +void CINTc2s_iket_spinor_sf1(dtype *gspa, dtype *gspb, dtype *gcart, + FINT lds, FINT ldc, FINT nctr, FINT l, FINT kappa); +void CINTc2s_ket_spinor_si1(dtype *gspa, dtype *gspb, dtype *gcart, + FINT lds, FINT ldc, FINT nctr, FINT l, FINT kappa); +void CINTc2s_iket_spinor_si1(dtype *gspa, dtype *gspb, dtype *gcart, + FINT lds, FINT ldc, FINT nctr, FINT l, FINT kappa); +#endif + +#define HAVE_EXPL +#define HAVE_SQRTL + + +#define HAVE_QUADMATH_H + + + +#ifndef M_PI +#define M_PI 3.1415926535897932384626433832795028 +#endif +#define SQRTPI 1.7724538509055160272981674833411451 + + +#define IINC 0 +#define JINC 1 +#define KINC 2 +#define LINC 3 +#define GSHIFT 4 +#define POS_E1 5 +#define POS_E2 6 +#define SLOT_RYS_ROOTS 6 +#define TENSOR 7 + +#define EXPCUTOFF 60 +#ifndef MIN_EXPCUTOFF + +#define MIN_EXPCUTOFF 40 +#endif + +#define OF_CMPLX 2 + +#define GRID_BLKSIZE 104 + +FINT CINTlen_cart(const FINT l); +FINT CINTlen_spinor(const FINT bas_id, const FINT *bas); + +FINT CINTcgtos_cart(const FINT bas_id, const FINT *bas); +FINT CINTcgtos_spheric(const FINT bas_id, const FINT *bas); +FINT CINTcgtos_spinor(const FINT bas_id, const FINT *bas); +FINT CINTcgto_cart(const FINT bas_id, const FINT *bas); +FINT CINTcgto_spheric(const FINT bas_id, const FINT *bas); +FINT CINTcgto_spinor(const FINT bas_id, const FINT *bas); + +FINT CINTtot_pgto_spheric(const FINT *bas, const FINT nbas); +FINT CINTtot_pgto_spinor(const FINT *bas, const FINT nbas); + +FINT CINTtot_cgto_cart(const FINT *bas, const FINT nbas); +FINT CINTtot_cgto_spheric(const FINT *bas, const FINT nbas); +FINT CINTtot_cgto_spinor(const FINT *bas, const FINT nbas); + +void CINTshells_cart_offset(FINT ao_loc[], const FINT *bas, const FINT nbas); +void CINTshells_spheric_offset(FINT ao_loc[], const FINT *bas, const FINT nbas); +void CINTshells_spinor_offset(FINT ao_loc[], const FINT *bas, const FINT nbas); + +void CINTcart_comp(FINT *nx, FINT *ny, FINT *nz, const FINT lmax); + + + +#define NOVALUE ((void *)0xffffffffffffffffuL) +#define MAX_PGTO_FOR_PAIRDATA 2048 + +void CINTinit_2e_optimizer(CINTOpt **opt, FINT *atm, FINT natm, + FINT *bas, FINT nbas, dtype *env); +void CINTinit_optimizer(CINTOpt **opt, FINT *atm, FINT natm, + FINT *bas, FINT nbas, dtype *env); +void CINTdel_2e_optimizer(CINTOpt **opt); +void CINTdel_optimizer(CINTOpt **opt); +void CINTdel_pairdata_optimizer(CINTOpt *cintopt); +void CINTOpt_log_max_pgto_coeff(dtype *log_maxc, dtype *coeff, FINT nprim, FINT nctr); +void CINTOpt_log_max_pgto_coeff(dtype *log_maxc, dtype *coeff, FINT nprim, FINT nctr); +//void CINTOpt_set_log_maxc(CINTOpt *opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env); +//void CINTOpt_setij(CINTOpt *opt, FINT *ng, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env); +void CINTOpt_non0coeff_byshell(FINT *sortedidx, FINT *non0ctr, dtype *ci, FINT iprim, FINT ictr); +void CINTOpt_set_non0coeff(CINTOpt *opt, FINT *atm, FINT natm, + FINT *bas, FINT nbas, dtype *env); +FINT CINTset_pairdata(PairData *pairdata, dtype *ai, dtype *aj, dtype *ri, dtype *rj, + dtype *log_maxci, dtype *log_maxcj, + FINT li_ceil, FINT lj_ceil, FINT iprim, FINT jprim, + dtype rr_ij, dtype expcutoff, dtype *env); + +void CINTOpt_4cindex_xyz(CINTOpt *opt, FINT *ng, + FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env); +void CINTOpt_3cindex_xyz(CINTOpt *opt, FINT *ng, + FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env); +void CINTOpt_2cindex_xyz(CINTOpt *opt, FINT *ng, + FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env); +void CINTOpt_3c1eindex_xyz(CINTOpt *opt, FINT *ng, + FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env); + + +void CINTno_optimizer(CINTOpt **opt, FINT *atm, FINT natm, + FINT *bas, FINT nbas, dtype *env); +void CINTall_1e_optimizer(CINTOpt **opt, FINT *ng, + FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env){} +void CINTall_2e_optimizer(CINTOpt **opt, FINT *ng, + FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env){} +void CINTall_3c2e_optimizer(CINTOpt **opt, FINT *ng, + FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env){} +void CINTall_2c2e_optimizer(CINTOpt **opt, FINT *ng, + FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env){} +void CINTall_3c1e_optimizer(CINTOpt **opt, FINT *ng, + FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env){} +void CINTall_1e_grids_optimizer(CINTOpt **opt, FINT *ng, + FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env){} + +#ifdef WITH_F12 +void CINTall_2e_stg_optimizer(CINTOpt **opt, FINT *ng, + FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env); +#endif + +#ifndef HAVE_DEFINED_APPROX_LOG +#define HAVE_DEFINED_APPROX_LOG +#ifdef __X86__ + + + + + + + + + + + + +#define approx_log log +#else +#define approx_log log +#endif +#endif + + + +void CINTinit_int1e_EnvVars(CINTEnvVars *envs, FINT *ng, FINT *shls, + FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env); +void CINTinit_int3c1e_EnvVars(CINTEnvVars *envs, FINT *ng, FINT *shls, + FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env); + +void CINTg1e_index_xyz(FINT *idx, CINTEnvVars *envs); + +FINT CINTg1e_ovlp(dtype *g, CINTEnvVars *envs); + +FINT CINTg1e_nuc(dtype *g, CINTEnvVars *envs, FINT nuc_id); + +void CINTnabla1i_1e(dtype *f, dtype *g, + FINT li, FINT lj, FINT lk, CINTEnvVars *envs); + +void CINTnabla1j_1e(dtype *f, dtype *g, + FINT li, FINT lj, FINT lk, CINTEnvVars *envs); + +void CINTnabla1k_1e(dtype *f, dtype *g, + FINT li, FINT lj, FINT lk, CINTEnvVars *envs); + +void CINTx1i_1e(dtype *f, dtype *g, dtype ri[3], + FINT li, FINT lj, FINT lk, CINTEnvVars *envs); + +void CINTx1j_1e(dtype *f, dtype *g, dtype rj[3], + FINT li, FINT lj, FINT lk, CINTEnvVars *envs); + +void CINTx1k_1e(dtype *f, dtype *g, dtype rk[3], + FINT li, FINT lj, FINT lk, CINTEnvVars *envs); + +void CINTprim_to_ctr(dtype *gc, FINT nf, dtype *gp, + FINT inc, FINT nprim, + FINT nctr, dtype *pcoeff); + +dtype CINTcommon_fac_sp(FINT l); + +void CINTprim_to_ctr_0(dtype *gc, dtype *gp, dtype *coeff, size_t nf, + FINT nprim, FINT nctr, FINT non0ctr, FINT *sortedidx); +void CINTprim_to_ctr_1(dtype *gc, dtype *gp, dtype *coeff, size_t nf, + FINT nprim, FINT nctr, FINT non0ctr, FINT *sortedidx); + +#define G1E_D_I(f, g, li, lj, lk) CINTnabla1i_1e(f, g, li, lj, lk, envs) +#define G1E_D_J(f, g, li, lj, lk) CINTnabla1j_1e(f, g, li, lj, lk, envs) +#define G1E_D_K(f, g, li, lj, lk) CINTnabla1k_1e(f, g, li, lj, lk, envs) + +#define G1E_R0I(f, g, li, lj, lk) CINTx1i_1e(f, g, envs->ri, li, lj, lk, envs) +#define G1E_R0J(f, g, li, lj, lk) CINTx1j_1e(f, g, envs->rj, li, lj, lk, envs) +#define G1E_R0K(f, g, li, lj, lk) CINTx1k_1e(f, g, envs->rk, li, lj, lk, envs) + +#define G1E_RCI(f, g, li, lj, lk) CINTx1i_1e(f, g, dri, li, lj, lk, envs) +#define G1E_RCJ(f, g, li, lj, lk) CINTx1j_1e(f, g, drj, li, lj, lk, envs) +#define G1E_RCK(f, g, li, lj, lk) CINTx1k_1e(f, g, drk, li, lj, lk, envs) + +#define G1E_R_I(f, g, li, lj, lk) f = g + envs->g_stride_i +#define G1E_R_J(f, g, li, lj, lk) f = g + envs->g_stride_j +#define G1E_R_K(f, g, li, lj, lk) f = g + envs->g_stride_k + + + +//#include + +FINT CINT1e_loop(dtype *gctr, CINTEnvVars *envs, dtype *cache, FINT int1e_type); + +CACHE_SIZE_T CINT1e_drv(dtype *out, FINT *dims, CINTEnvVars *envs, dtype *cache, void (*f_c2s)(dtype *opij, dtype *gctr, FINT *dims, CINTEnvVars *envs, dtype *cache), FINT int1e_type); + +CACHE_SIZE_T CINT1e_spinor_drv(dtype *out, FINT *dims, CINTEnvVars *envs, + dtype *cache, void (*f_c2s)(dtype *opij, dtype *gctr, FINT *dims, CINTEnvVars *envs, dtype *cache), FINT int1e_type); + +dtype CINTnuc_mod(dtype aij, FINT nuc_id, FINT *atm, dtype *env); + +CACHE_SIZE_T int1e_cache_size(CINTEnvVars *envs); + +#ifdef __cplusplus +CACHE_SIZE_T CINT3c1e_drv(dtype *out, FINT *dims, CINTEnvVars *envs, CINTOpt *opt, + dtype *cache, void (*f_e1_c2s)(...), FINT int_type, FINT is_ssc); +CACHE_SIZE_T CINT3c1e_spinor_drv(dtype *out, FINT *dims, CINTEnvVars *envs, CINTOpt *opt, + dtype *cache, void (*f_e1_c2s)(...), FINT int_type, FINT is_ssc); +#else +CACHE_SIZE_T CINT3c1e_drv(dtype *out, FINT *dims, CINTEnvVars *envs, CINTOpt *opt, + dtype *cache, void (*f_e1_c2s)(), FINT int_type, FINT is_ssc); +CACHE_SIZE_T CINT3c1e_spinor_drv(dtype *out, FINT *dims, CINTEnvVars *envs, CINTOpt *opt, + dtype *cache, void (*f_e1_c2s)(), FINT int_type, FINT is_ssc); +#endif + +#define INT1E_TYPE_OVLP 0 +#define INT1E_TYPE_RINV 1 +#define INT1E_TYPE_NUC 2 + +CACHE_SIZE_T CINT1e_grids_spinor_drv(dtype *out, FINT *dims, CINTEnvVars *envs, + dtype *cache, void (*f_c2s)(dtype *opij, dtype *gctr, FINT *dims, CINTEnvVars *envs, dtype *cache)); +CACHE_SIZE_T CINT1e_grids_drv(dtype *out, FINT *dims, CINTEnvVars *envs, + dtype *cache, void (*f_c2s)(dtype *opij, dtype *gctr, FINT *dims, CINTEnvVars *envs, dtype *cache)); + + + +#include + + + +#if defined __cplusplus +extern "C" { +#endif +//#include + +void CINTdset0(FINT n, dtype *x); +void CINTdaxpy2v(const FINT n, dtype a, dtype *x, dtype *y, dtype *v); +void CINTdmat_transpose(dtype *a_t, dtype *a, FINT m, FINT n); +void CINTdplus_transpose(dtype *a_t, dtype *a, FINT m, FINT n); +void CINTzmat_transpose(dtype *a_t, dtype *a, FINT m, FINT n); +void CINTzmat_dagger(dtype *a_c, dtype *a, FINT m, FINT n); + +void CINTdgemm_NN(FINT m, FINT n, FINT k, + dtype *a, dtype *b, dtype *c); +void CINTdgemm_NN1(FINT m, FINT n, FINT k, + dtype *a, dtype *b, dtype *c, FINT ldc); +void CINTdgemm_TN(FINT m, FINT n, FINT k, + dtype *a, dtype *b, dtype *c); +void CINTdgemm_NT(FINT m, FINT n, FINT k, + dtype *a, dtype *b, dtype *c); +#if defined __cplusplus +} +#endif + +#define MIN(X,Y) ((X)<(Y)?(X):(Y)) +#define MAX(X,Y) ((X)>(Y)?(X):(Y)) +#define SQUARE(r) ((r)[0]*(r)[0] + (r)[1]*(r)[1] + (r)[2]*(r)[2]) + +void CINTdcmplx_re(const FINT n, dtype *z, const dtype *re); +void CINTdcmplx_im(const FINT n, dtype *z, const dtype *im); +void CINTdcmplx_pp(const FINT n, dtype *z, const dtype *re, const dtype *im); +void CINTdcmplx_pn(const FINT n, dtype *z, const dtype *re, const dtype *im); +void CINTdcmplx_np(const FINT n, dtype *z, const dtype *re, const dtype *im); +void CINTdcmplx_nn(const FINT n, dtype *z, const dtype *re, const dtype *im); + +dtype CINTsquare_dist(const dtype *r1, const dtype *r2); + +dtype CINTgto_norm(FINT n, dtype a); + + +#ifdef __cplusplus +#define MALLOC_INSTACK(var, n) \ + var = reinterpret_cast(new char[(n) * sizeof(*var)]); + +#define MALLOC(type, var) \ + type var[64]; + +#else +#define MALLOC_INSTACK(var, n) \ + var = (void *)(((uintptr_t)cache + 7) & (-(uintptr_t)8)); \ + cache = (dtype *)(var + (n)); +#endif + +/*#ifdef __cplusplus +#define //var = reinterpret_cast(new char[(n) * sizeof(*var)]); + var = reinterpret_cast(new char[(1024) * sizeof(*var)]); + //var = reinterpret_cast(new char[(n) * sizeof(*var)]); + +#else +#define MALLOC_INSTACK(var, n) \ + var = (void *)(((uintptr_t)cache + 7) & (-(uintptr_t)8)); \ + cache = (dtype *)(var + (n)); +#endif */ + +#ifdef __cplusplus +#define MALLOC_ALIGN8_INSTACK(var, n) \ + var = reinterpret_cast(new char[(n) * sizeof(*var)]); + //var = reinterpret_cast(new char[(n) * sizeof(*var)]); + //var = reinterpret_cast(new char[(n) * sizeof(*var)]); +#else +#define MALLOC_ALIGN8_INSTACK(var, n) \ + var = (void *)(((uintptr_t)cache + 63) & (-(uintptr_t)64)); \ + cache = (dtype *)(var + (n)); +#endif + +#ifdef WITH_CINT2_INTERFACE +#define ALL_CINT(NAME) \ +FINT c##NAME##_cart(dtype *out, FINT *shls, FINT *atm, FINT natm, \ + FINT *bas, FINT nbas, dtype *env, CINTOpt *opt) { \ + return NAME##_cart(out, NULL, shls, atm, natm, bas, nbas, env, opt, NULL); \ +} \ +void c##NAME##_cart_optimizer(CINTOpt **opt, FINT *atm, FINT natm, \ + FINT *bas, FINT nbas, dtype *env) { \ + NAME##_optimizer(opt, atm, natm, bas, nbas, env); \ +} \ +FINT c##NAME##_sph(dtype *out, FINT *shls, FINT *atm, FINT natm, \ + FINT *bas, FINT nbas, dtype *env, CINTOpt *opt) { \ + return NAME##_sph(out, NULL, shls, atm, natm, bas, nbas, env, opt, NULL); \ +} \ +void c##NAME##_sph_optimizer(CINTOpt **opt, FINT *atm, FINT natm, \ + FINT *bas, FINT nbas, dtype *env) { \ + NAME##_optimizer(opt, atm, natm, bas, nbas, env); \ +} \ +FINT c##NAME(dtype *out, FINT *shls, FINT *atm, FINT natm, \ + FINT *bas, FINT nbas, dtype *env, CINTOpt *opt) { \ + return NAME##_spinor((dtype *)out, NULL, shls, \ + atm, natm, bas, nbas, env, opt, NULL); \ +} \ +void c##NAME##_optimizer(CINTOpt **opt, FINT *atm, FINT natm, \ + FINT *bas, FINT nbas, dtype *env) { \ + NAME##_optimizer(opt, atm, natm, bas, nbas, env); \ +} + +#define ALL_CINT1E(NAME) \ +FINT c##NAME##_cart(dtype *out, FINT *shls, FINT *atm, FINT natm, \ + FINT *bas, FINT nbas, dtype *env) { \ + return NAME##_cart(out, NULL, shls, atm, natm, bas, nbas, env, NULL, NULL); \ +} \ +FINT c##NAME##_sph(dtype *out, FINT *shls, FINT *atm, FINT natm, \ + FINT *bas, FINT nbas, dtype *env) { \ + return NAME##_sph(out, NULL, shls, atm, natm, bas, nbas, env, NULL, NULL); \ +} \ +FINT c##NAME(dtype *out, FINT *shls, FINT *atm, FINT natm, \ + FINT *bas, FINT nbas, dtype *env) { \ + return NAME##_spinor((dtype *)out, NULL, shls, \ + atm, natm, bas, nbas, env, NULL, NULL); \ +} + +#else + +#define ALL_CINT(NAME) +#define ALL_CINT1E(NAME) + +#endif + + + + +//#include + +void c2s_sph_1e(dtype *opij, dtype *gctr, FINT *dims, CINTEnvVars *envs, dtype *cache); +void c2s_sph_2e1(dtype *fijkl, dtype *gctr, FINT *dims, CINTEnvVars *envs, dtype *cache); +void c2s_sph_2e2(); + +void c2s_cart_1e(dtype *opij, dtype *gctr, FINT *dims, CINTEnvVars *envs, dtype *cache); +void c2s_cart_2e1(dtype *fijkl, dtype *gctr, FINT *dims, CINTEnvVars *envs, dtype *cache); +void c2s_cart_2e2(); + +void c2s_sf_1e(dtype *opij, dtype *gctr, FINT *dims, CINTEnvVars *envs, dtype *cache); +void c2s_sf_1ei(dtype *opij, dtype *gctr, FINT *dims, CINTEnvVars *envs, dtype *cache); + +void c2s_si_1e(dtype *opij, dtype *gctr, FINT *dims, CINTEnvVars *envs, dtype *cache); +void c2s_si_1ei(dtype *opij, dtype *gctr, FINT *dims, CINTEnvVars *envs, dtype *cache); + +void c2s_sph_1e_grids(dtype *out, dtype *gctr, FINT *dims, CINTEnvVars *envs, dtype *cache); +void c2s_cart_1e_grids(dtype *out, dtype *gctr, FINT *dims, CINTEnvVars *envs, dtype *cache); + +void c2s_sf_1e_grids(dtype *out, dtype *gctr, FINT *dims, CINTEnvVars *envs, dtype *cache); +void c2s_sf_1e_gridsi(dtype *out, dtype *gctr, FINT *dims, CINTEnvVars *envs, dtype *cache); +void c2s_si_1e_grids(dtype *out, dtype *gctr, FINT *dims, CINTEnvVars *envs, dtype *cache); +void c2s_si_1e_gridsi(dtype *out, dtype *gctr, FINT *dims, CINTEnvVars *envs, dtype *cache); + +void c2s_sf_2e1(dtype *opij, dtype *gctr, FINT *dims, CINTEnvVars *envs, dtype *cache); +void c2s_sf_2e1i(dtype *opij, dtype *gctr, FINT *dims, CINTEnvVars *envs, dtype *cache); + +void c2s_sf_2e2(dtype *fijkl, dtype *opij, FINT *dims, CINTEnvVars *envs, dtype *cache); +void c2s_sf_2e2i(dtype *fijkl, dtype *opij, FINT *dims, CINTEnvVars *envs, dtype *cache); + +void c2s_si_2e1(dtype *opij, dtype *gctr, FINT *dims, CINTEnvVars *envs, dtype *cache); +void c2s_si_2e1i(dtype *opij, dtype *gctr, FINT *dims, CINTEnvVars *envs, dtype *cache); + +void c2s_si_2e2(dtype *fijkl, dtype *opij, FINT *dims, CINTEnvVars *envs, dtype *cache); +void c2s_si_2e2i(dtype *fijkl, dtype *opij, FINT *dims, CINTEnvVars *envs, dtype *cache); + +void c2s_sph_3c2e1(dtype *fijkl, dtype *gctr, FINT *dims, CINTEnvVars *envs, dtype *cache); +void c2s_cart_3c2e1(dtype *fijkl, dtype *gctr, FINT *dims, CINTEnvVars *envs, dtype *cache); +void c2s_sph_3c2e1_ssc(dtype *fijkl, dtype *gctr, FINT *dims, CINTEnvVars *envs, dtype *cache); + +void c2s_sf_3c2e1(dtype *opijk, dtype *gctr, FINT *dims, CINTEnvVars *envs, dtype *cache); +void c2s_sf_3c2e1i(dtype *opijk, dtype *gctr, FINT *dims, CINTEnvVars *envs, dtype *cache); +void c2s_si_3c2e1(dtype *opijk, dtype *gctr, FINT *dims, CINTEnvVars *envs, dtype *cache); +void c2s_si_3c2e1i(dtype *opijk, dtype *gctr, FINT *dims, CINTEnvVars *envs, dtype *cache); +void c2s_sf_3c2e1_ssc(dtype *opijk, dtype *gctr, FINT *dims, CINTEnvVars *envs, dtype *cache); +void c2s_sf_3c2e1i_ssc(dtype *opijk, dtype *gctr, FINT *dims, CINTEnvVars *envs, dtype *cache); +void c2s_si_3c2e1_ssc(dtype *opijk, dtype *gctr, FINT *dims, CINTEnvVars *envs, dtype *cache); +void c2s_si_3c2e1i_ssc(dtype *opijk, dtype *gctr, FINT *dims, CINTEnvVars *envs, dtype *cache); + +void c2s_sph_3c1e(dtype *fijkl, dtype *gctr, FINT *dims, CINTEnvVars *envs, dtype *cache); +void c2s_cart_3c1e(dtype *fijkl, dtype *gctr, FINT *dims, CINTEnvVars *envs, dtype *cache); + +void c2s_dset0(dtype *out, FINT *dims, FINT *counts); +void c2s_zset0(dtype *out, FINT *dims, FINT *counts); +void c2s_grids_dset0(dtype *out, FINT *dims, FINT *counts); +void c2s_grids_zset0(dtype *out, FINT *dims, FINT *counts); + + +void c2s_sph_vec(dtype *sph, dtype *cart, FINT l, FINT nvec); + + + +#ifdef WITH_FORTRAN + +#define ALL_CINT_FORTRAN_(NAME) \ +FINT c##NAME##_sph_(dtype *out, FINT *shls, FINT *atm, FINT *natm, \ + FINT *bas, FINT *nbas, dtype *env, size_t optptr_as_integer8) { \ + CINTOpt **opt = (CINTOpt **)optptr_as_integer8; \ + return NAME##_sph(out, NULL, shls, \ + atm, *natm, bas, *nbas, env, *opt, NULL); \ +} \ +void c##NAME##_sph_optimizer_(size_t optptr_as_integer8, FINT *atm, FINT *natm, \ + FINT *bas, FINT *nbas, dtype *env) { \ + CINTOpt **opt = (CINTOpt **)optptr_as_integer8; \ + NAME##_optimizer(opt, atm, *natm, bas, *nbas, env); \ +} \ +FINT c##NAME##_cart_(dtype *out, FINT *shls, FINT *atm, FINT *natm, \ + FINT *bas, FINT *nbas, dtype *env, size_t optptr_as_integer8) { \ + CINTOpt **opt = (CINTOpt **)optptr_as_integer8; \ + return NAME##_cart(out, NULL, shls, \ + atm, *natm, bas, *nbas, env, *opt, NULL); \ +} \ +void c##NAME##_cart_optimizer_(CINTOpt **opt, FINT *atm, FINT *natm, \ + FINT *bas, FINT *nbas, dtype *env) { \ + NAME##_optimizer(opt, atm, *natm, bas, *nbas, env); \ +} \ +FINT c##NAME##_(dtype *out, FINT *shls, FINT *atm, FINT *natm, \ + FINT *bas, FINT *nbas, dtype *env, size_t optptr_as_integer8) { \ + CINTOpt **opt = (CINTOpt **)optptr_as_integer8; \ + return NAME##_spinor((dtype *)out, NULL, shls, \ + atm, *natm, bas, *nbas, env, *opt, NULL); \ +} \ +void c##NAME##_optimizer_(size_t optptr_as_integer8, FINT *atm, FINT *natm, \ + FINT *bas, FINT *nbas, dtype *env) { \ + CINTOpt **opt = (CINTOpt **)optptr_as_integer8; \ + NAME##_optimizer(opt, atm, *natm, bas, *nbas, env); \ +} + +#define ALL_CINT1E_FORTRAN_(NAME) \ +FINT c##NAME##_sph_(dtype *out, FINT *shls, FINT *atm, FINT *natm, \ + FINT *bas, FINT *nbas, dtype *env) { \ + return NAME##_sph(out, NULL, shls, atm, *natm, bas, *nbas, env, NULL, NULL); \ +} \ +FINT c##NAME##_cart_(dtype *out, FINT *shls, FINT *atm, FINT *natm, \ + FINT *bas, FINT *nbas, dtype *env) { \ + return NAME##_cart(out, NULL, shls, \ + atm, *natm, bas, *nbas, env, NULL, NULL); \ +} \ +FINT c##NAME##_(dtype *out, FINT *shls, FINT *atm, FINT *natm, \ + FINT *bas, FINT *nbas, dtype *env) { \ + return NAME##_spinor((dtype *)out, NULL, shls, \ + atm, *natm, bas, *nbas, env, NULL, NULL); \ +} + +#else + +#define ALL_CINT_FORTRAN_(NAME) +#define ALL_CINT1E_FORTRAN_(NAME) + +#endif + +#define PRIM2CTR0(ctrsymb, gp, ngp) \ + if (ctrsymb##_ctr > 1) {\ + if (*ctrsymb##empty) { \ + CINTprim_to_ctr_0(gctr##ctrsymb, gp, c##ctrsymb+ctrsymb##p, \ + ngp, ctrsymb##_prim, ctrsymb##_ctr, \ + non0ctr##ctrsymb[ctrsymb##p], \ + non0idx##ctrsymb+ctrsymb##p*ctrsymb##_ctr); \ + } else { \ + CINTprim_to_ctr_1(gctr##ctrsymb, gp, c##ctrsymb+ctrsymb##p, \ + ngp, ctrsymb##_prim, ctrsymb##_ctr, \ + non0ctr##ctrsymb[ctrsymb##p], \ + non0idx##ctrsymb+ctrsymb##p*ctrsymb##_ctr); \ + } \ + } \ + *ctrsymb##empty = 0 + +static void make_g1e_gout(dtype *gout, dtype *g, FINT *idx, CINTEnvVars *envs, FINT empty, FINT int1e_type); + +void CINTOpt_non0coeff_byshell(FINT *sortedidx, FINT *non0ctr, dtype *ci, FINT iprim, FINT ictr) { + FINT ip, j, k, kp; + //FINT zeroidx[ictr]; + FINT zeroidx[100]; + for (ip = 0; ip < iprim; ip++) { + for (j = 0, k = 0, kp = 0; j < ictr; j++) { + if (ci[iprim*j+ip] != 0) { + sortedidx[k] = j; + k++; + } else { + zeroidx[kp] = j; + kp++; + } + } + + for (j = 0; j < kp; j++) { + sortedidx[k+j] = zeroidx[j]; + } + non0ctr[ip] = k; + sortedidx += ictr; + } +} + +FINT CINT1e_loop(dtype *gctr, CINTEnvVars *envs, dtype *cache, FINT int1e_type) { + if (print) printf("inside CINT1e_loop\n"); + //printf("inside CINT1e_loop\n"); + + FINT *shls = envs->shls; + FINT *bas = envs->bas; + dtype *env = envs->env; + FINT i_sh = shls[0]; + FINT j_sh = shls[1]; + FINT i_ctr = envs->x_ctr[0]; + FINT j_ctr = envs->x_ctr[1]; + FINT i_prim = bas(NPRIM_OF, i_sh); + FINT j_prim = bas(NPRIM_OF, j_sh); + //printf("i_primt/j_prim, %d %d\n", i_prim, j_prim); + dtype *ai = env + bas(PTR_EXP, i_sh); + dtype *aj = env + bas(PTR_EXP, j_sh); + dtype *ci = env + bas(PTR_COEFF, i_sh); + dtype *cj = env + bas(PTR_COEFF, j_sh); + FINT n_comp = envs->ncomp_e1 * envs->ncomp_tensor; + + dtype expcutoff = envs->expcutoff; + dtype *log_maxcj; + PairData *pdata_ij; + //MALLOC_INSTACK(log_maxci, i_prim+j_prim); + //MALLOC_INSTACK(pdata_base, i_prim*j_prim); + MALLOC(dtype, log_maxci); + MALLOC(PairData, pdata_base); + log_maxcj = log_maxci + i_prim; + + + //if (print) printf("before opt_log_max_pgto\n"); + //printf("before opt_log_max_pgto\n"); + CINTOpt_log_max_pgto_coeff(log_maxci, ci, i_prim, i_ctr); + CINTOpt_log_max_pgto_coeff(log_maxcj, cj, j_prim, j_ctr); + //if (print) printf("after\n"); + //printf("after\n"); + + if (CINTset_pairdata(pdata_base, ai, aj, envs->ri, envs->rj, + log_maxci, log_maxcj, envs->li_ceil, envs->lj_ceil, + i_prim, j_prim, SQUARE(envs->rirj), expcutoff, env)) { + printf("inside CINTset_pairdata\n"); + return 0; + } + else{ + //printf("Not isnide CINTset_pairdat\n"); + + } + //printf("after CINset\n"); + + dtype fac1i, fac1j, expij; + FINT ip, jp; + FINT empty[4] = {1, 1, 1, 1}; + FINT *gempty = empty + 0; + FINT *iempty = empty + 1; + FINT *jempty = empty + 2; + dtype *rij; + //FINT *idx; + //MALLOC_INSTACK(idx, envs->nf * 3); + MALLOC(FINT, idx); + CINTg1e_index_xyz(idx, envs); + + FINT *non0idxi, *non0idxj; + //FINT *non0ctri, *non0ctrj; + //MALLOC_INSTACK(non0ctri, i_prim+j_prim+i_prim*i_ctr+j_prim*j_ctr); + FINT *non0ctrj; + MALLOC(FINT, non0ctri); + + non0ctrj = non0ctri + i_prim; + non0idxi = non0ctrj + j_prim; + non0idxj = non0idxi + i_prim*i_ctr; + CINTOpt_non0coeff_byshell(non0idxi, non0ctri, ci, i_prim, i_ctr); + CINTOpt_non0coeff_byshell(non0idxj, non0ctrj, cj, j_prim, j_ctr); + + const FINT nc = i_ctr * j_ctr; + + const FINT leng = envs->g_size * 3 * ((1<gbits)+1); + const FINT lenj = envs->nf * nc * n_comp; + const FINT leni = envs->nf * i_ctr * n_comp; + const FINT len0 = envs->nf * n_comp; + const FINT len = leng + lenj + leni + len0; + //dtype *g, *gout, *gctri, *gctrj; + //MALLOC_INSTACK(g, len); + dtype *gout, *gctri, *gctrj; + MALLOC(dtype, g); + dtype *g1 = g + leng; + if (n_comp == 1) { + gctrj = gctr; + } else { + gctrj = g1; + g1 += lenj; + } + if (j_ctr == 1) { + gctri = gctrj; + iempty = jempty; + } else { + gctri = g1; + g1 += leni; + } + if (i_ctr == 1) { + gout = gctri; + gempty = iempty; + } else { + gout = g1; + } + + dtype common_factor = envs->common_factor + * CINTcommon_fac_sp(envs->i_l) * CINTcommon_fac_sp(envs->j_l); + + + + pdata_ij = pdata_base; + for (jp = 0; jp < j_prim; jp++) { + envs->aj[0] = aj[jp]; + if (j_ctr == 1) { + fac1j = common_factor * cj[jp]; + } else { + fac1j = common_factor; + *iempty = 1; + } + for (ip = 0; ip < i_prim; ip++, pdata_ij++) { + //printf("[%d : %d]\n", jp, ip); + if (pdata_ij->cceij > expcutoff) { + continue; + } + envs->ai[0] = ai[ip]; + expij = pdata_ij->eij; + rij = pdata_ij->rij; + envs->rij[0] = rij[0]; + envs->rij[1] = rij[1]; + envs->rij[2] = rij[2]; + if (i_ctr == 1) { + fac1i = fac1j*ci[ip]*expij; + } else { + fac1i = fac1j*expij; + } + envs->fac[0] = fac1i; + //printf("before gout\n"); + make_g1e_gout(gout, g, idx, envs, *gempty, int1e_type); + PRIM2CTR0(i, gout, envs->nf*n_comp); + //printf("done iteration\n"); + + //for (int t = 0; t < 3; t++){ + // printf("%f ", gout[t]); + //} + //printf("\n"); + // all the same for ipnuc_sph here! + } + if (!*iempty) { + PRIM2CTR0(j, gctri, envs->nf*i_ctr*n_comp); + } + } + + //printf("ASDKLADKLAJDKLJSKDJASKLDJKLAJSDLKA\n"); + + if (n_comp > 1 && !*jempty) { + //printf("!!!!!!!!doing transpose!!!!!!!!!!\n"); + CINTdmat_transpose(gctr, gctrj, envs->nf*nc, n_comp); + } + else { + //printf("NOT DOING TRANSPOSE\n"); + } + + //printf("\n"); + + return !*jempty; +} + +CACHE_SIZE_T int1e_cache_size(CINTEnvVars *envs) +{ + FINT *shls = envs->shls; + FINT *bas = envs->bas; + FINT i_prim = bas(NPRIM_OF, shls[0]); + FINT j_prim = bas(NPRIM_OF, shls[1]); + FINT *x_ctr = envs->x_ctr; + FINT nc = envs->nf * x_ctr[0] * x_ctr[1]; + FINT n_comp = envs->ncomp_e1 * envs->ncomp_tensor; + FINT leng = envs->g_size*3*((1<gbits)+1); + FINT lenj = envs->nf * nc * n_comp; + FINT leni = envs->nf * x_ctr[0] * n_comp; + FINT len0 = envs->nf*n_comp; + FINT pdata_size = (i_prim*j_prim * 5 + + i_prim * x_ctr[0] + + j_prim * x_ctr[1] + +(i_prim+j_prim)*2 + envs->nf*3); + FINT cache_size = MAX(nc*n_comp + leng+lenj+leni+len0 + pdata_size, + nc*n_comp + envs->nf*8*OF_CMPLX); + return cache_size; +} + + +CACHE_SIZE_T CINT1e_drv(dtype *out, FINT *dims, CINTEnvVars *envs, + dtype *cache, void (*f_c2s)(dtype *opij, dtype *gctr, FINT *dims, CINTEnvVars *envs, dtype *cache), FINT int1e_type) +{ + if (print) printf("inside CINT1e_drv\n"); + + /*if (out == NULL) {// + printf("out null\n"); + //return 128; //int1e_cache_size(envs); + }*/ + FINT *x_ctr = envs->x_ctr; + FINT nc = envs->nf * x_ctr[0] * x_ctr[1]; + FINT n_comp = envs->ncomp_e1 * envs->ncomp_tensor; + //dtype *stack = NULL; + MALLOC(dtype, stack); + /*if (cache == NULL) { + size_t cache_size = 128;//int1e_cache_size(envs); + #ifdef __cplusplus + //stack = new dtype[10000]; + #else + stack = malloc(sizeof(dtype)*cache_size); + #endif + cache = stack; + }*/ + //dtype *gctr; + //MALLOC_INSTACK(gctr, nc*n_comp); + MALLOC(dtype, gctr); + + if (print) printf("before CINt1e_loop\n"); + FINT has_value = CINT1e_loop(gctr, envs, cache, int1e_type); + if (print) printf("after CINT1e_loop\n"); + + + /*printf("\t"); + for (int i = 0; i < 12; i++){ + printf("%f ", gctr[i]); + } + printf("\n");*/ + + + + FINT counts[4]; + if (dims == NULL) { + dims = counts; + } + if (f_c2s == &c2s_sph_1e) { + counts[0] = (envs->i_l*2+1) * x_ctr[0]; + counts[1] = (envs->j_l*2+1) * x_ctr[1]; + } else if (f_c2s == &c2s_cart_1e) { + counts[0] = envs->nfi * x_ctr[0]; + counts[1] = envs->nfj * x_ctr[1]; + } + counts[2] = 1; + counts[3] = 1; + FINT nout = dims[0] * dims[1]; + FINT n; + if (print) printf("before c2s_dset0\n"); + if (has_value) { + for (n = 0; n < n_comp; n++) { + (*f_c2s)(out+nout*n, gctr+nc*n, dims, envs, cache); + } + } else { + for (n = 0; n < n_comp; n++) { + c2s_dset0(out+nout*n, dims, counts); + } + } + + + + /*if (stack != NULL) { + + //free(stack); + }*/ + if (print) printf("return cint1e_drv\n"); + return has_value; +} + +CACHE_SIZE_T CINT1e_spinor_drv(dtype *out, FINT *dims, CINTEnvVars *envs, + dtype *cache, void (*f_c2s)(dtype *opij, dtype *gctr, FINT *dims, CINTEnvVars *envs, dtype *cache), FINT int1e_type) +{ + return 0; // todo + if (out == NULL) { + return int1e_cache_size(envs); + } + FINT *x_ctr = envs->x_ctr; + FINT nc = envs->nf * x_ctr[0] * x_ctr[1] * envs->ncomp_e1; + dtype *stack = NULL; + if (cache == NULL) { + size_t cache_size = int1e_cache_size(envs); + #ifdef __cplusplus + stack = new dtype[10000]; + #else + stack = malloc(sizeof(dtype)*cache_size); + #endif + cache = stack; + } + dtype *gctr; + MALLOC_INSTACK(gctr, nc*envs->ncomp_tensor); + + FINT has_value = CINT1e_loop(gctr, envs, cache, int1e_type); + + FINT counts[4]; + if (dims == NULL) { + dims = counts; + } + counts[0] = CINTcgto_spinor(envs->shls[0], envs->bas); + counts[1] = CINTcgto_spinor(envs->shls[1], envs->bas); + counts[2] = 1; + counts[3] = 1; + FINT nout = dims[0] * dims[1]; + FINT n; + if (has_value) { + for (n = 0; n < envs->ncomp_tensor; n++) { + (*f_c2s)(out+nout*n, gctr+nc*n, dims, envs, cache); + } + } else { + for (n = 0; n < envs->ncomp_tensor; n++) { + c2s_zset0(out+nout*n, dims, counts); + } + } + + if (stack != NULL) { + //free(stack); + } + return has_value; +} + + +void CINTgout1e(dtype *gout, dtype *g, FINT *idx, CINTEnvVars *envs, FINT empty) +{ + FINT nf = envs->nf; + FINT n, ix, iy, iz; + if (empty) { + for (n = 0; n < nf; n++) { + ix = idx[n*3+0]; + iy = idx[n*3+1]; + iz = idx[n*3+2]; + gout[n] = g[ix] * g[iy] * g[iz]; + } + } else { + for (n = 0; n < nf; n++) { + ix = idx[n*3+0]; + iy = idx[n*3+1]; + iz = idx[n*3+2]; + gout[n] += g[ix] * g[iy] * g[iz]; + } + } +} + +void CINTgout1e_nuc(dtype *gout, dtype *g, FINT *idx, CINTEnvVars *envs, FINT empty) +{ + FINT nf = envs->nf; + FINT nrys_roots = envs->nrys_roots; + FINT n, i; + dtype *gx, *gy, *gz; + dtype s; + + if (empty) { + for (n = 0; n < nf; n++) { + gx = g + idx[n*3+0]; + gy = g + idx[n*3+1]; + gz = g + idx[n*3+2]; + s = 0; + for (i = 0; i < nrys_roots; i++) { + s += gx[i] * gy[i] * gz[i]; + } + gout[n] = s; + } + } else { + for (n = 0; n < nf; n++) { + gx = g + idx[n*3+0]; + gy = g + idx[n*3+1]; + gz = g + idx[n*3+2]; + s = 0; + for (i = 0; i < nrys_roots; i++) { + s += gx[i] * gy[i] * gz[i]; + } + gout[n] += s; + } + } +} + +CACHE_SIZE_T int1e_ovlp_sph(dtype *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, + FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) +{ + + WHICH_INTEGRAL = INT1E_OVLP; + FINT ng[] = {0, 0, 0, 0, 0, 1, 1, 1}; + CINTEnvVars envs; + CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); + #ifdef __cplusplus + envs.f_gout = (void (*)(...))&CINTgout1e; + #else + envs.f_gout = &CINTgout1e; + #endif + return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 0); +} + +CACHE_SIZE_T int1e_ovlp_cart(dtype *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, + FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) +{ + FINT ng[] = {0, 0, 0, 0, 0, 1, 1, 1}; + CINTEnvVars envs; + CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); + #ifdef __cplusplus + envs.f_gout = (void (*)(...))&CINTgout1e; + #else + envs.f_gout = &CINTgout1e; + #endif + return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 0); +} + +CACHE_SIZE_T int1e_ovlp_spinor(dtype *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, + FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) +{ + FINT ng[] = {0, 0, 0, 0, 0, 1, 1, 1}; + CINTEnvVars envs; + CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); + #ifdef __cplusplus + envs.f_gout = (void (*)(...))&CINTgout1e; + #else + envs.f_gout = &CINTgout1e; + #endif + return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 0); +} + +void int1e_ovlp_optimizer(CINTOpt **opt, FINT *atm, FINT natm, + FINT *bas, FINT nbas, dtype *env) +{ + *opt = NULL; +} + +CACHE_SIZE_T int1e_nuc_sph(dtype *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, + FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) +{ + WHICH_INTEGRAL = INT1E_NUC; + FINT ng[] = {0, 0, 0, 0, 0, 1, 0, 1}; + CINTEnvVars envs; + CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); + #ifdef __cplusplus + envs.f_gout = (void (*)(...))&CINTgout1e_nuc; + #else + envs.f_gout = &CINTgout1e_nuc; + #endif + return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 2); +} + +CACHE_SIZE_T int1e_nuc_cart(dtype *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, + FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) +{ + FINT ng[] = {0, 0, 0, 0, 0, 1, 0, 1}; + CINTEnvVars envs; + CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); + #ifdef __cplusplus + envs.f_gout = (void (*)(...))&CINTgout1e_nuc; + #else + envs.f_gout = &CINTgout1e_nuc; + #endif + return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 2); +} + +CACHE_SIZE_T int1e_nuc_spinor(dtype *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, + FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) +{ + FINT ng[] = {0, 0, 0, 0, 0, 1, 0, 1}; + CINTEnvVars envs; + CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); + #ifdef __cplusplus + envs.f_gout = (void (*)(...))&CINTgout1e_nuc; + #else + envs.f_gout = &CINTgout1e_nuc; + #endif + return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 2); +} + +void int1e_nuc_optimizer(CINTOpt **opt, FINT *atm, FINT natm, + FINT *bas, FINT nbas, dtype *env) +{ + *opt = NULL; +} + +ALL_CINT(int1e_ovlp); +ALL_CINT(int1e_nuc); +ALL_CINT_FORTRAN_(int1e_ovlp); +ALL_CINT_FORTRAN_(int1e_nuc); + + + + +#include +//#include + +void CINTinit_int1e_grids_EnvVars(CINTEnvVars *envs, FINT *ng, FINT *shls, + FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env); + +FINT CINTg0_1e_grids(dtype *g, dtype cutoff, + CINTEnvVars *envs, dtype *cache, dtype *gridsT); + +void CINTgout1e_grids(dtype *gout, dtype *g, FINT *idx, + CINTEnvVars *envs, FINT gout_empty); + +void CINTnabla1i_grids(dtype *f, dtype *g, + FINT li, FINT lj, CINTEnvVars *envs); + +void CINTnabla1j_grids(dtype *f, dtype *g, + FINT li, FINT lj, CINTEnvVars *envs); + +void CINTx1i_grids(dtype *f, dtype *g, dtype *ri, + FINT li, FINT lj, CINTEnvVars *envs); + +void CINTx1j_grids(dtype *f, dtype *g, dtype *rj, + FINT li, FINT lj, CINTEnvVars *envs); + +#define G1E_GRIDS_D_I(f, g, li, lj) CINTnabla1i_grids(f, g, li, lj, envs) +#define G1E_GRIDS_D_J(f, g, li, lj) CINTnabla1j_grids(f, g, li, lj, envs) + +#define G1E_GRIDS_R0I(f, g, li, lj) CINTx1i_grids(f, g, ri, li, lj, envs) +#define G1E_GRIDS_R0J(f, g, li, lj) CINTx1j_grids(f, g, rj, li, lj, envs) + +#define G1E_GRIDS_RCI(f, g, li, lj) CINTx1i_grids(f, g, dri, li, lj, envs) +#define G1E_GRIDS_RCJ(f, g, li, lj) CINTx1j_grids(f, g, drj, li, lj, envs) + +#define G1E_GRIDS_R_I(f, g, li, lj) f = g + envs->g_stride_i +#define G1E_GRIDS_R_J(f, g, li, lj) f = g + envs->g_stride_j + + + +#ifndef HAVE_RYS2E +#define HAVE_RYS2E +typedef struct { + dtype c00x[MXRYSROOTS]; + dtype c00y[MXRYSROOTS]; + dtype c00z[MXRYSROOTS]; + dtype c0px[MXRYSROOTS]; + dtype c0py[MXRYSROOTS]; + dtype c0pz[MXRYSROOTS]; + dtype b01[MXRYSROOTS]; + dtype b00[MXRYSROOTS]; + dtype b10[MXRYSROOTS]; +} Rys2eT; +#endif + +void CINTg2e_index_xyz(FINT *idx, const CINTEnvVars *envs); + +void CINTinit_int2e_EnvVars(CINTEnvVars *envs, FINT *ng, FINT *shls, + FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env); +void CINTinit_int3c2e_EnvVars(CINTEnvVars *envs, FINT *ng, FINT *shls, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env){}; +void CINTinit_int2c2e_EnvVars(CINTEnvVars *envs, FINT *ng, FINT *shls, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env){}; + +FINT CINTg0_2e(dtype *g, dtype *rij, dtype *rkl, dtype cutoff, CINTEnvVars *envs); +void CINTg0_2e_2d(dtype *g, Rys2eT *bc, CINTEnvVars *envs); +void CINTg0_2e_2d4d_unrolled(dtype *g, Rys2eT *bc, CINTEnvVars *envs); +void CINTsrg0_2e_2d4d_unrolled(dtype *g, Rys2eT *bc, CINTEnvVars *envs); +void CINTg0_2e_lj2d4d(dtype *g, Rys2eT *bc, CINTEnvVars *envs); +void CINTg0_2e_kj2d4d(dtype *g, Rys2eT *bc, CINTEnvVars *envs); +void CINTg0_2e_il2d4d(dtype *g, Rys2eT *bc, CINTEnvVars *envs); +void CINTg0_2e_ik2d4d(dtype *g, Rys2eT *bc, CINTEnvVars *envs); + +void CINTg0_lj2d_4d(dtype *g, CINTEnvVars *envs); +void CINTg0_kj2d_4d(dtype *g, CINTEnvVars *envs); +void CINTg0_il2d_4d(dtype *g, CINTEnvVars *envs); +void CINTg0_ik2d_4d(dtype *g, CINTEnvVars *envs); + +void CINTnabla1i_2e(dtype *f, const dtype *g, + const FINT li, const FINT lj, const FINT lk, const FINT ll, + const CINTEnvVars *envs); + +void CINTnabla1j_2e(dtype *f, const dtype *g, + const FINT li, const FINT lj, const FINT lk, const FINT ll, + const CINTEnvVars *envs); + +void CINTnabla1k_2e(dtype *f, const dtype *g, + const FINT li, const FINT lj, const FINT lk, const FINT ll, + const CINTEnvVars *envs); + +void CINTnabla1l_2e(dtype *f, const dtype *g, + const FINT li, const FINT lj, const FINT lk, const FINT ll, + const CINTEnvVars *envs); + +void CINTx1i_2e(dtype *f, const dtype *g, const dtype *ri, + const FINT li, const FINT lj, const FINT lk, const FINT ll, + const CINTEnvVars *envs); + +void CINTx1j_2e(dtype *f, const dtype *g, const dtype *rj, + const FINT li, const FINT lj, const FINT lk, const FINT ll, + const CINTEnvVars *envs); + +void CINTx1k_2e(dtype *f, const dtype *g, const dtype *rk, + const FINT li, const FINT lj, const FINT lk, const FINT ll, + const CINTEnvVars *envs); + +void CINTx1l_2e(dtype *f, const dtype *g, const dtype *rl, + const FINT li, const FINT lj, const FINT lk, const FINT ll, + const CINTEnvVars *envs); + +#ifdef WITH_F12 +void CINTinit_int2e_stg_EnvVars(CINTEnvVars *envs, FINT *ng, FINT *shls, + FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env); +void CINTinit_int2e_yp_EnvVars(CINTEnvVars *envs, FINT *ng, FINT *shls, + FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env); +#endif + +#define G2E_D_I(f, g, li, lj, lk, ll) CINTnabla1i_2e(f, g, li, lj, lk, ll, envs) +#define G2E_D_J(f, g, li, lj, lk, ll) CINTnabla1j_2e(f, g, li, lj, lk, ll, envs) +#define G2E_D_K(f, g, li, lj, lk, ll) CINTnabla1k_2e(f, g, li, lj, lk, ll, envs) +#define G2E_D_L(f, g, li, lj, lk, ll) CINTnabla1l_2e(f, g, li, lj, lk, ll, envs) + +#define G2E_R0I(f, g, li, lj, lk, ll) CINTx1i_2e(f, g, envs->ri, li, lj, lk, ll, envs) +#define G2E_R0J(f, g, li, lj, lk, ll) CINTx1j_2e(f, g, envs->rj, li, lj, lk, ll, envs) +#define G2E_R0K(f, g, li, lj, lk, ll) CINTx1k_2e(f, g, envs->rk, li, lj, lk, ll, envs) +#define G2E_R0L(f, g, li, lj, lk, ll) CINTx1l_2e(f, g, envs->rl, li, lj, lk, ll, envs) + +#define G2E_RCI(f, g, li, lj, lk, ll) CINTx1i_2e(f, g, dri, li, lj, lk, ll, envs) +#define G2E_RCJ(f, g, li, lj, lk, ll) CINTx1j_2e(f, g, drj, li, lj, lk, ll, envs) +#define G2E_RCK(f, g, li, lj, lk, ll) CINTx1k_2e(f, g, drk, li, lj, lk, ll, envs) +#define G2E_RCL(f, g, li, lj, lk, ll) CINTx1l_2e(f, g, drl, li, lj, lk, ll, envs) + +#define G2E_R_I(f, g, li, lj, lk, ll) f = g + envs->g_stride_i +#define G2E_R_K(f, g, li, lj, lk, ll) f = g + envs->g_stride_k +#define G2E_R_L(f, g, li, lj, lk, ll) f = g + envs->g_stride_l +#define G2E_R_J(f, g, li, lj, lk, ll) f = g + envs->g_stride_j + + + +//#include + +void CINTgout2e(dtype *g, dtype *gout, FINT *idx, CINTEnvVars *envs, FINT gout_empty); + +FINT CINT2e_loop(dtype *gctr, CINTEnvVars *envs, dtype *cache, FINT *empty); + +CACHE_SIZE_T CINT2e_drv(dtype *out, FINT *dims, CINTEnvVars *envs, CINTOpt *opt, + dtype *cache);//, void (*f_c2s)(dtype *opij, dtype *gctr, FINT *dims, CINTEnvVars *envs, dtype *cache)); +#ifdef __cplusplus +CACHE_SIZE_T CINT2e_spinor_drv(dtype *out, FINT *dims, CINTEnvVars *envs, CINTOpt *opt, + dtype *cache, void (*f_e1_c2s)(...), void (*f_e2_c2s)(...)); +CACHE_SIZE_T CINT3c2e_drv(dtype *out, FINT *dims, CINTEnvVars *envs, CINTOpt *opt, + dtype *cache, void (*f_e1_c2s)(...), FINT is_ssc); +CACHE_SIZE_T CINT3c2e_spinor_drv(dtype *out, FINT *dims, CINTEnvVars *envs, CINTOpt *opt, + dtype *cache, void (*f_e1_c2s)(...), FINT is_ssc); +#else +CACHE_SIZE_T CINT2e_spinor_drv(dtype *out, FINT *dims, CINTEnvVars *envs, CINTOpt *opt, + dtype *cache, void (*f_e1_c2s)(), void (*f_e2_c2s)()); +CACHE_SIZE_T CINT3c2e_drv(dtype *out, FINT *dims, CINTEnvVars *envs, CINTOpt *opt, + dtype *cache, void (*f_e1_c2s)(), FINT is_ssc); +CACHE_SIZE_T CINT3c2e_spinor_drv(dtype *out, FINT *dims, CINTEnvVars *envs, CINTOpt *opt, + dtype *cache, void (*f_e1_c2s)(), FINT is_ssc); +#endif +CACHE_SIZE_T CINT2c2e_drv(dtype *out, FINT *dims, CINTEnvVars *envs, CINTOpt *opt, + dtype *cache, void (*f_c2s)(dtype *opij, dtype *gctr, FINT *dims, CINTEnvVars *envs, dtype *cache)); + + + +#ifdef __cplusplus +CACHE_SIZE_T CINT2c2e_spinor_drv(dtype *out, FINT *dims, CINTEnvVars *envs, CINTOpt *opt, + dtype *cache, void (*f_e1_c2s)(...)); +#else +CACHE_SIZE_T CINT2c2e_spinor_drv(dtype *out, FINT *dims, CINTEnvVars *envs, CINTOpt *opt, + dtype *cache, void (*f_e1_c2s)()); +#endif + + +void CINTgout1e_int1e_kin(dtype *gout, dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { + if (print) printf("inside fgout\n"); + if (print) printf("envs-> nf %d\n", envs->nf); + //printf("inside fgout\n"); + FINT nf = envs->nf; + //printf("a\n"); + if (print) printf("got nf\n"); + FINT ix, iy, iz, n; + if (print) printf("engs->g-size, %d", envs->g_size); + //printf("a\n"); + dtype *g0 = g; + dtype *g1 = g0 + envs->g_size * 3; + dtype *g2 = g1 + envs->g_size * 3; + dtype *g3 = g2 + envs->g_size * 3; + dtype s[9]; + //printf("a\n"); + if (print) printf("before g1e_d_j\n"); + G1E_D_J(g1, g0, envs->i_l+0, envs->j_l+0, 0); + G1E_D_J(g2, g0, envs->i_l+0, envs->j_l+1, 0); + G1E_D_J(g3, g2, envs->i_l+0, envs->j_l+0, 0); + + //CINTnabla1j_1e(f, g, li, lj, lk, envs) + //CINTnabla1j_1e(g1, g0, envs->i_l+0, envs->j_l+0, 0, envs); + ///CINTnabla1j_1e(g2, g0, envs->i_l+0, envs->j_l+1, 0, envs); + //CINTnabla1j_1e(g3, g2, envs->i_l+0, envs->j_l+0, 0, envs); + + if (print) printf("for loop\n"); + + for (n = 0; n < nf; n++) { + ix = idx[0+n*3]; + iy = idx[1+n*3]; + iz = idx[2+n*3]; + s[0] = + g3[ix+0]*g0[iy+0]*g0[iz+0]; + s[1] = + g2[ix+0]*g1[iy+0]*g0[iz+0]; + s[2] = + g2[ix+0]*g0[iy+0]*g1[iz+0]; + s[3] = + g1[ix+0]*g2[iy+0]*g0[iz+0]; + s[4] = + g0[ix+0]*g3[iy+0]*g0[iz+0]; + s[5] = + g0[ix+0]*g2[iy+0]*g1[iz+0]; + s[6] = + g1[ix+0]*g0[iy+0]*g2[iz+0]; + s[7] = + g0[ix+0]*g1[iy+0]*g2[iz+0]; + s[8] = + g0[ix+0]*g0[iy+0]*g3[iz+0]; + + if (gout_empty) { + gout[n*1+0] = - s[0] - s[4] - s[8]; + } else { + gout[n*1+0] += - s[0] - s[4] - s[8]; + } + } + if (print) printf("done fgout\n"); +} + +void int1e_kin_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { +FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 1}; +CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); +} +CACHE_SIZE_T int1e_kin_cart(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { +FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 1}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +#ifdef __cplusplus +envs.f_gout = (void (*)(...))&CINTgout1e_int1e_kin; +#else +envs.f_gout = &CINTgout1e_int1e_kin; +#endif +envs.common_factor *= 0.5; +return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 0); +} +CACHE_SIZE_T int1e_kin_sph(dtype *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, +CINTOpt *opt, dtype *cache) { + + WHICH_INTEGRAL = INT1E_KIN; + if (print) printf("int1e_kin_sph>\n"); + //printf("shls %d %d \n", shls[0], shls[1]); + //int shls[] = {0, 0}; + FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 1}; + CINTEnvVars envs; + CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); + if (print) printf("int1e_kin_sph> post init env\n"); + + #ifdef __cplusplus + if (print) printf("before gout\n"); + envs.f_gout = (void (*)(...))&CINTgout1e_int1e_kin; + //f_gout = CINTgout1e_int1e_kin; + + if (print) printf("after gout \n"); + #else + envs.f_gout = &CINTgout1e_int1e_kin; + #endif + + if (print) printf("\n\n\ncommon_factor %f\n\n\n", envs.common_factor); + envs.common_factor *= 0.5; + if (print) printf("Calling cint1e_drv\n"); + return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 0); +} +CACHE_SIZE_T int1e_kin_spinor(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { +FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 1}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +#ifdef __cplusplus +envs.f_gout = (void (*)(...))&CINTgout1e_int1e_kin; +#else +envs.f_gout = &CINTgout1e_int1e_kin; +#endif +envs.common_factor *= 0.5; +return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 0); +} +ALL_CINT1E(int1e_kin) +ALL_CINT1E_FORTRAN_(int1e_kin) + +void CINTgout1e_int1e_ia01p(dtype *gout, dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +FINT nf = envs->nf; +FINT nrys_roots = envs->nrys_roots; +FINT ix, iy, iz, n, i; +dtype *g0 = g; +dtype *g1 = g0 + envs->g_size * 3; +dtype *g2 = g1 + envs->g_size * 3; +dtype *g3 = g2 + envs->g_size * 3; +G2E_D_J(g1, g0, envs->i_l+0, envs->j_l+0, 0, 0); +G2E_D_J(g2, g0, envs->i_l+0, envs->j_l+1, 0, 0); +G2E_D_I(g3, g0, envs->i_l+0, envs->j_l+1, 0, 0); +for (ix = 0; ix < envs->g_size * 3; ix++) {g2[ix] += g3[ix];} +G2E_D_J(g3, g2, envs->i_l+0, envs->j_l+0, 0, 0); +dtype s[9]; +for (n = 0; n < nf; n++) { +ix = idx[0+n*3]; +iy = idx[1+n*3]; +iz = idx[2+n*3]; +for (i = 0; i < 9; i++) { s[i] = 0; } +for (i = 0; i < nrys_roots; i++) { +s[0] += g3[ix+i] * g0[iy+i] * g0[iz+i]; +s[1] += g2[ix+i] * g1[iy+i] * g0[iz+i]; +s[2] += g2[ix+i] * g0[iy+i] * g1[iz+i]; +s[3] += g1[ix+i] * g2[iy+i] * g0[iz+i]; +s[4] += g0[ix+i] * g3[iy+i] * g0[iz+i]; +s[5] += g0[ix+i] * g2[iy+i] * g1[iz+i]; +s[6] += g1[ix+i] * g0[iy+i] * g2[iz+i]; +s[7] += g0[ix+i] * g1[iy+i] * g2[iz+i]; +s[8] += g0[ix+i] * g0[iy+i] * g3[iz+i]; +} +if (gout_empty) { +gout[n*3+0] = + s[5] - s[7]; +gout[n*3+1] = + s[6] - s[2]; +gout[n*3+2] = + s[1] - s[3]; +} else { +gout[n*3+0] += + s[5] - s[7]; +gout[n*3+1] += + s[6] - s[2]; +gout[n*3+2] += + s[1] - s[3]; +}}} +void int1e_ia01p_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { +FINT ng[] = {1, 2, 0, 0, 2, 1, 0, 3}; +CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); +} +CACHE_SIZE_T int1e_ia01p_cart(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { +FINT ng[] = {1, 2, 0, 0, 2, 1, 0, 3}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +#ifdef __cplusplus +envs.f_gout = (void (*)(...))&CINTgout1e_int1e_ia01p; +#else +#endif +return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 1); +} +CACHE_SIZE_T int1e_ia01p_sph(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { +FINT ng[] = {1, 2, 0, 0, 2, 1, 0, 3}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +#ifdef __cplusplus +envs.f_gout = (void (*)(...))&CINTgout1e_int1e_ia01p; +#else +envs.f_gout = &CINTgout1e_int1e_ia01p; +#endif + +return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 1); +} +/*CACHE_SIZE_T int1e_ia01p_spinor(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { +FINT ng[] = {1, 2, 0, 0, 2, 1, 0, 3}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_ia01p; +return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 1); +} +ALL_CINT1E(int1e_ia01p) +ALL_CINT1E_FORTRAN_(int1e_ia01p) + +void CINTgout1e_int1e_giao_irjxp(dtype *gout, dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +FINT nf = envs->nf; +FINT ix, iy, iz, n; +dtype *g0 = g; +dtype *g1 = g0 + envs->g_size * 3; +dtype *g2 = g1 + envs->g_size * 3; +dtype *g3 = g2 + envs->g_size * 3; +dtype s[9]; +G1E_D_J(g1, g0, envs->i_l+0, envs->j_l+0, 0); +G1E_R_J(g2, g0, envs->i_l+0, envs->j_l+1, 0); +G1E_D_J(g3, g2, envs->i_l+0, envs->j_l+0, 0); +for (n = 0; n < nf; n++) { +ix = idx[0+n*3]; +iy = idx[1+n*3]; +iz = idx[2+n*3]; +s[0] = + g3[ix+0]*g0[iy+0]*g0[iz+0]; +s[1] = + g2[ix+0]*g1[iy+0]*g0[iz+0]; +s[2] = + g2[ix+0]*g0[iy+0]*g1[iz+0]; +s[3] = + g1[ix+0]*g2[iy+0]*g0[iz+0]; +s[4] = + g0[ix+0]*g3[iy+0]*g0[iz+0]; +s[5] = + g0[ix+0]*g2[iy+0]*g1[iz+0]; +s[6] = + g1[ix+0]*g0[iy+0]*g2[iz+0]; +s[7] = + g0[ix+0]*g1[iy+0]*g2[iz+0]; +s[8] = + g0[ix+0]*g0[iy+0]*g3[iz+0]; +if (gout_empty) { +gout[n*3+0] = + s[5] - s[7]; +gout[n*3+1] = + s[6] - s[2]; +gout[n*3+2] = + s[1] - s[3]; +} else { +gout[n*3+0] += + s[5] - s[7]; +gout[n*3+1] += + s[6] - s[2]; +gout[n*3+2] += + s[1] - s[3]; +}}} +void int1e_giao_irjxp_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { +FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 3}; +CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); +} +CACHE_SIZE_T int1e_giao_irjxp_cart(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { +FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 3}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_giao_irjxp; +return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 0); +} +CACHE_SIZE_T int1e_giao_irjxp_sph(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { +FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 3}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_giao_irjxp; +return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 0); +} +CACHE_SIZE_T int1e_giao_irjxp_spinor(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { +FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 3}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_giao_irjxp; +return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 0); +} +ALL_CINT1E(int1e_giao_irjxp) +ALL_CINT1E_FORTRAN_(int1e_giao_irjxp) + +void CINTgout1e_int1e_cg_irxp(dtype *gout, dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +FINT nf = envs->nf; +FINT ix, iy, iz, n; +dtype *g0 = g; +dtype *g1 = g0 + envs->g_size * 3; +dtype *g2 = g1 + envs->g_size * 3; +dtype *g3 = g2 + envs->g_size * 3; +dtype drj[3]; +drj[0] = envs->rj[0] - envs->env[PTR_COMMON_ORIG+0]; +drj[1] = envs->rj[1] - envs->env[PTR_COMMON_ORIG+1]; +drj[2] = envs->rj[2] - envs->env[PTR_COMMON_ORIG+2]; +dtype s[9]; +G1E_D_J(g1, g0, envs->i_l+0, envs->j_l+0, 0); +G1E_RCJ(g2, g0, envs->i_l+0, envs->j_l+1, 0); +G1E_D_J(g3, g2, envs->i_l+0, envs->j_l+0, 0); +for (n = 0; n < nf; n++) { +ix = idx[0+n*3]; +iy = idx[1+n*3]; +iz = idx[2+n*3]; +s[0] = + g3[ix+0]*g0[iy+0]*g0[iz+0]; +s[1] = + g2[ix+0]*g1[iy+0]*g0[iz+0]; +s[2] = + g2[ix+0]*g0[iy+0]*g1[iz+0]; +s[3] = + g1[ix+0]*g2[iy+0]*g0[iz+0]; +s[4] = + g0[ix+0]*g3[iy+0]*g0[iz+0]; +s[5] = + g0[ix+0]*g2[iy+0]*g1[iz+0]; +s[6] = + g1[ix+0]*g0[iy+0]*g2[iz+0]; +s[7] = + g0[ix+0]*g1[iy+0]*g2[iz+0]; +s[8] = + g0[ix+0]*g0[iy+0]*g3[iz+0]; +if (gout_empty) { +gout[n*3+0] = + s[5] - s[7]; +gout[n*3+1] = + s[6] - s[2]; +gout[n*3+2] = + s[1] - s[3]; +} else { +gout[n*3+0] += + s[5] - s[7]; +gout[n*3+1] += + s[6] - s[2]; +gout[n*3+2] += + s[1] - s[3]; +}}} +void int1e_cg_irxp_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { +FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 3}; +CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); +} +CACHE_SIZE_T int1e_cg_irxp_cart(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { +FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 3}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_cg_irxp; +return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 0); +} +CACHE_SIZE_T int1e_cg_irxp_sph(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { +FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 3}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_cg_irxp; +return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 0); +} +CACHE_SIZE_T int1e_cg_irxp_spinor(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { +FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 3}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_cg_irxp; +return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 0); +} */ +ALL_CINT1E(int1e_cg_irxp) +ALL_CINT1E_FORTRAN_(int1e_cg_irxp) + +void CINTgout1e_int1e_giao_a11part(dtype *gout, dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +FINT nf = envs->nf; +FINT nrys_roots = envs->nrys_roots; +FINT ix, iy, iz, n, i; +dtype *g0 = g; +dtype *g1 = g0 + envs->g_size * 3; +dtype *g2 = g1 + envs->g_size * 3; +dtype *g3 = g2 + envs->g_size * 3; +G2E_R_J(g1, g0, envs->i_l+0, envs->j_l+0, 0, 0); +G2E_D_J(g2, g0, envs->i_l+0, envs->j_l+1, 0, 0); +G2E_D_I(g3, g0, envs->i_l+0, envs->j_l+1, 0, 0); +for (ix = 0; ix < envs->g_size * 3; ix++) {g2[ix] += g3[ix];} +G2E_R_J(g3, g2, envs->i_l+0, envs->j_l+0, 0, 0); +dtype s[9]; +for (n = 0; n < nf; n++) { +ix = idx[0+n*3]; +iy = idx[1+n*3]; +iz = idx[2+n*3]; +for (i = 0; i < 9; i++) { s[i] = 0; } +for (i = 0; i < nrys_roots; i++) { +s[0] += g3[ix+i] * g0[iy+i] * g0[iz+i]; +s[1] += g2[ix+i] * g1[iy+i] * g0[iz+i]; +s[2] += g2[ix+i] * g0[iy+i] * g1[iz+i]; +s[3] += g1[ix+i] * g2[iy+i] * g0[iz+i]; +s[4] += g0[ix+i] * g3[iy+i] * g0[iz+i]; +s[5] += g0[ix+i] * g2[iy+i] * g1[iz+i]; +s[6] += g1[ix+i] * g0[iy+i] * g2[iz+i]; +s[7] += g0[ix+i] * g1[iy+i] * g2[iz+i]; +s[8] += g0[ix+i] * g0[iy+i] * g3[iz+i]; +} +if (gout_empty) { +gout[n*9+0] = + s[0]; +gout[n*9+1] = + s[1]; +gout[n*9+2] = + s[2]; +gout[n*9+3] = + s[3]; +gout[n*9+4] = + s[4]; +gout[n*9+5] = + s[5]; +gout[n*9+6] = + s[6]; +gout[n*9+7] = + s[7]; +gout[n*9+8] = + s[8]; +} else { +gout[n*9+0] += + s[0]; +gout[n*9+1] += + s[1]; +gout[n*9+2] += + s[2]; +gout[n*9+3] += + s[3]; +gout[n*9+4] += + s[4]; +gout[n*9+5] += + s[5]; +gout[n*9+6] += + s[6]; +gout[n*9+7] += + s[7]; +gout[n*9+8] += + s[8]; +}}} +void int1e_giao_a11part_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { +FINT ng[] = {1, 2, 0, 0, 2, 1, 0, 9}; +CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); +} +CACHE_SIZE_T int1e_giao_a11part_cart(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { +FINT ng[] = {1, 2, 0, 0, 2, 1, 0, 9}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +#ifdef __cplusplus +envs.f_gout = (void (*)(...))&CINTgout1e_int1e_giao_a11part; +#else +envs.f_gout = &CINTgout1e_int1e_giao_a11part; +#endif +envs.common_factor *= -0.5; +return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 1); +} +CACHE_SIZE_T int1e_giao_a11part_sph(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { +FINT ng[] = {1, 2, 0, 0, 2, 1, 0, 9}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +#ifdef __cplusplus +envs.f_gout = (void (*)(...))&CINTgout1e_int1e_giao_a11part; +#else +envs.f_gout = &CINTgout1e_int1e_giao_a11part; +#endif +envs.common_factor *= -0.5; +return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 1); +} +CACHE_SIZE_T int1e_giao_a11part_spinor(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { +FINT ng[] = {1, 2, 0, 0, 2, 1, 0, 9}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +#ifdef __cplusplus +envs.f_gout = (void (*)(...))&CINTgout1e_int1e_giao_a11part; +#else +envs.f_gout = &CINTgout1e_int1e_giao_a11part; +#endif +envs.common_factor *= -0.5; +return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 1); +} +ALL_CINT1E(int1e_giao_a11part) +ALL_CINT1E_FORTRAN_(int1e_giao_a11part) + +void CINTgout1e_int1e_cg_a11part(dtype *gout, dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +FINT nf = envs->nf; +FINT nrys_roots = envs->nrys_roots; +FINT ix, iy, iz, n, i; +dtype *g0 = g; +dtype *g1 = g0 + envs->g_size * 3; +dtype *g2 = g1 + envs->g_size * 3; +dtype *g3 = g2 + envs->g_size * 3; +dtype drj[3]; +drj[0] = envs->rj[0] - envs->env[PTR_COMMON_ORIG+0]; +drj[1] = envs->rj[1] - envs->env[PTR_COMMON_ORIG+1]; +drj[2] = envs->rj[2] - envs->env[PTR_COMMON_ORIG+2]; +G2E_RCJ(g1, g0, envs->i_l+0, envs->j_l+0, 0, 0); +G2E_D_J(g2, g0, envs->i_l+0, envs->j_l+1, 0, 0); +G2E_D_I(g3, g0, envs->i_l+0, envs->j_l+1, 0, 0); +for (ix = 0; ix < envs->g_size * 3; ix++) {g2[ix] += g3[ix];} +G2E_RCJ(g3, g2, envs->i_l+0, envs->j_l+0, 0, 0); +dtype s[9]; +for (n = 0; n < nf; n++) { +ix = idx[0+n*3]; +iy = idx[1+n*3]; +iz = idx[2+n*3]; +for (i = 0; i < 9; i++) { s[i] = 0; } +for (i = 0; i < nrys_roots; i++) { +s[0] += g3[ix+i] * g0[iy+i] * g0[iz+i]; +s[1] += g2[ix+i] * g1[iy+i] * g0[iz+i]; +s[2] += g2[ix+i] * g0[iy+i] * g1[iz+i]; +s[3] += g1[ix+i] * g2[iy+i] * g0[iz+i]; +s[4] += g0[ix+i] * g3[iy+i] * g0[iz+i]; +s[5] += g0[ix+i] * g2[iy+i] * g1[iz+i]; +s[6] += g1[ix+i] * g0[iy+i] * g2[iz+i]; +s[7] += g0[ix+i] * g1[iy+i] * g2[iz+i]; +s[8] += g0[ix+i] * g0[iy+i] * g3[iz+i]; +} +if (gout_empty) { +gout[n*9+0] = + s[0]; +gout[n*9+1] = + s[1]; +gout[n*9+2] = + s[2]; +gout[n*9+3] = + s[3]; +gout[n*9+4] = + s[4]; +gout[n*9+5] = + s[5]; +gout[n*9+6] = + s[6]; +gout[n*9+7] = + s[7]; +gout[n*9+8] = + s[8]; +} else { +gout[n*9+0] += + s[0]; +gout[n*9+1] += + s[1]; +gout[n*9+2] += + s[2]; +gout[n*9+3] += + s[3]; +gout[n*9+4] += + s[4]; +gout[n*9+5] += + s[5]; +gout[n*9+6] += + s[6]; +gout[n*9+7] += + s[7]; +gout[n*9+8] += + s[8]; +}}} +void int1e_cg_a11part_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { +FINT ng[] = {1, 2, 0, 0, 2, 1, 0, 9}; +CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); +} +CACHE_SIZE_T int1e_cg_a11part_cart(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { +FINT ng[] = {1, 2, 0, 0, 2, 1, 0, 9}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +#ifdef __cplusplus +envs.f_gout = (void (*)(...))&CINTgout1e_int1e_cg_a11part; +#else +envs.f_gout = &CINTgout1e_int1e_cg_a11part; +#endif +envs.common_factor *= -0.5; +return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 1); +} +CACHE_SIZE_T int1e_cg_a11part_sph(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { +FINT ng[] = {1, 2, 0, 0, 2, 1, 0, 9}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +#ifdef __cplusplus +envs.f_gout = (void (*)(...))&CINTgout1e_int1e_cg_a11part; +#else +envs.f_gout = &CINTgout1e_int1e_cg_a11part; +#endif +envs.common_factor *= -0.5; +return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 1); +} +CACHE_SIZE_T int1e_cg_a11part_spinor(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { +FINT ng[] = {1, 2, 0, 0, 2, 1, 0, 9}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +#ifdef __cplusplus +envs.f_gout = (void (*)(...))&CINTgout1e_int1e_cg_a11part; +#else +envs.f_gout = &CINTgout1e_int1e_cg_a11part; +#endif +envs.common_factor *= -0.5; +return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 1); +} +ALL_CINT1E(int1e_cg_a11part) +ALL_CINT1E_FORTRAN_(int1e_cg_a11part) + +void CINTgout1e_int1e_a01gp(dtype *gout, dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +FINT nf = envs->nf; +FINT nrys_roots = envs->nrys_roots; +FINT ix, iy, iz, n, i; +dtype *g0 = g; +dtype *g1 = g0 + envs->g_size * 3; +dtype *g2 = g1 + envs->g_size * 3; +dtype *g3 = g2 + envs->g_size * 3; +dtype *g4 = g3 + envs->g_size * 3; +dtype *g5 = g4 + envs->g_size * 3; +dtype *g6 = g5 + envs->g_size * 3; +dtype *g7 = g6 + envs->g_size * 3; +dtype rirj[3], c[3]; +rirj[0] = envs->ri[0] - envs->rj[0]; +rirj[1] = envs->ri[1] - envs->rj[1]; +rirj[2] = envs->ri[2] - envs->rj[2]; +c[0] = 1 * rirj[0]; +c[1] = 1 * rirj[1]; +c[2] = 1 * rirj[2]; +G2E_D_J(g1, g0, envs->i_l+2, envs->j_l+0, 0, 0); +G2E_D_J(g2, g0, envs->i_l+1, envs->j_l+1, 0, 0); +G2E_D_I(g3, g0, envs->i_l+1, envs->j_l+1, 0, 0); +for (ix = 0; ix < envs->g_size * 3; ix++) {g2[ix] += g3[ix];} +G2E_D_J(g3, g2, envs->i_l+2, envs->j_l+0, 0, 0); +G2E_R0I(g4, g0, envs->i_l+0, envs->j_l, 0, 0); +G2E_R0I(g5, g1, envs->i_l+0, envs->j_l, 0, 0); +G2E_R0I(g6, g2, envs->i_l+0, envs->j_l, 0, 0); +G2E_R0I(g7, g3, envs->i_l+0, envs->j_l, 0, 0); +dtype s[27]; +for (n = 0; n < nf; n++) { +ix = idx[0+n*3]; +iy = idx[1+n*3]; +iz = idx[2+n*3]; +for (i = 0; i < 27; i++) { s[i] = 0; } +for (i = 0; i < nrys_roots; i++) { +s[0] += g7[ix+i] * g0[iy+i] * g0[iz+i]; +s[1] += g6[ix+i] * g1[iy+i] * g0[iz+i]; +s[2] += g6[ix+i] * g0[iy+i] * g1[iz+i]; +s[3] += g5[ix+i] * g2[iy+i] * g0[iz+i]; +s[4] += g4[ix+i] * g3[iy+i] * g0[iz+i]; +s[5] += g4[ix+i] * g2[iy+i] * g1[iz+i]; +s[6] += g5[ix+i] * g0[iy+i] * g2[iz+i]; +s[7] += g4[ix+i] * g1[iy+i] * g2[iz+i]; +s[8] += g4[ix+i] * g0[iy+i] * g3[iz+i]; +s[9] += g3[ix+i] * g4[iy+i] * g0[iz+i]; +s[10] += g2[ix+i] * g5[iy+i] * g0[iz+i]; +s[11] += g2[ix+i] * g4[iy+i] * g1[iz+i]; +s[12] += g1[ix+i] * g6[iy+i] * g0[iz+i]; +s[13] += g0[ix+i] * g7[iy+i] * g0[iz+i]; +s[14] += g0[ix+i] * g6[iy+i] * g1[iz+i]; +s[15] += g1[ix+i] * g4[iy+i] * g2[iz+i]; +s[16] += g0[ix+i] * g5[iy+i] * g2[iz+i]; +s[17] += g0[ix+i] * g4[iy+i] * g3[iz+i]; +s[18] += g3[ix+i] * g0[iy+i] * g4[iz+i]; +s[19] += g2[ix+i] * g1[iy+i] * g4[iz+i]; +s[20] += g2[ix+i] * g0[iy+i] * g5[iz+i]; +s[21] += g1[ix+i] * g2[iy+i] * g4[iz+i]; +s[22] += g0[ix+i] * g3[iy+i] * g4[iz+i]; +s[23] += g0[ix+i] * g2[iy+i] * g5[iz+i]; +s[24] += g1[ix+i] * g0[iy+i] * g6[iz+i]; +s[25] += g0[ix+i] * g1[iy+i] * g6[iz+i]; +s[26] += g0[ix+i] * g0[iy+i] * g7[iz+i]; +} +if (gout_empty) { +gout[n*9+0] = + c[1]*s[23] - c[2]*s[14] - c[1]*s[25] + c[2]*s[16]; +gout[n*9+1] = + c[1]*s[24] - c[2]*s[15] - c[1]*s[20] + c[2]*s[11]; +gout[n*9+2] = + c[1]*s[19] - c[2]*s[10] - c[1]*s[21] + c[2]*s[12]; +gout[n*9+3] = + c[2]*s[5] - c[0]*s[23] - c[2]*s[7] + c[0]*s[25]; +gout[n*9+4] = + c[2]*s[6] - c[0]*s[24] - c[2]*s[2] + c[0]*s[20]; +gout[n*9+5] = + c[2]*s[1] - c[0]*s[19] - c[2]*s[3] + c[0]*s[21]; +gout[n*9+6] = + c[0]*s[14] - c[1]*s[5] - c[0]*s[16] + c[1]*s[7]; +gout[n*9+7] = + c[0]*s[15] - c[1]*s[6] - c[0]*s[11] + c[1]*s[2]; +gout[n*9+8] = + c[0]*s[10] - c[1]*s[1] - c[0]*s[12] + c[1]*s[3]; +} else { +gout[n*9+0] += + c[1]*s[23] - c[2]*s[14] - c[1]*s[25] + c[2]*s[16]; +gout[n*9+1] += + c[1]*s[24] - c[2]*s[15] - c[1]*s[20] + c[2]*s[11]; +gout[n*9+2] += + c[1]*s[19] - c[2]*s[10] - c[1]*s[21] + c[2]*s[12]; +gout[n*9+3] += + c[2]*s[5] - c[0]*s[23] - c[2]*s[7] + c[0]*s[25]; +gout[n*9+4] += + c[2]*s[6] - c[0]*s[24] - c[2]*s[2] + c[0]*s[20]; +gout[n*9+5] += + c[2]*s[1] - c[0]*s[19] - c[2]*s[3] + c[0]*s[21]; +gout[n*9+6] += + c[0]*s[14] - c[1]*s[5] - c[0]*s[16] + c[1]*s[7]; +gout[n*9+7] += + c[0]*s[15] - c[1]*s[6] - c[0]*s[11] + c[1]*s[2]; +gout[n*9+8] += + c[0]*s[10] - c[1]*s[1] - c[0]*s[12] + c[1]*s[3]; +}}} +void int1e_a01gp_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { +FINT ng[] = {2, 2, 0, 0, 3, 1, 0, 9}; +CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); +} +CACHE_SIZE_T int1e_a01gp_cart(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { +FINT ng[] = {2, 2, 0, 0, 3, 1, 0, 9}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +#ifdef __cplusplus +envs.f_gout = (void (*)(...))&CINTgout1e_int1e_a01gp; +#else +envs.f_gout = &CINTgout1e_int1e_a01gp; +#endif +envs.common_factor *= 0.5; +if (out != NULL && envs.shls[0] == envs.shls[1]) { +FINT i, nout; +FINT counts[4]; +counts[0] = envs.nfi * envs.x_ctr[0]; +counts[1] = envs.nfj * envs.x_ctr[1]; +counts[2] = 1; +counts[3] = 1; +if (dims == NULL) { dims = counts; } +nout = dims[0] * dims[1]; +for (i = 0; i < envs.ncomp_e1 * envs.ncomp_tensor; i++) { +c2s_dset0(out+nout*i, dims, counts); } + +return 0; } +return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 1); +} +CACHE_SIZE_T int1e_a01gp_sph(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { +FINT ng[] = {2, 2, 0, 0, 3, 1, 0, 9}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +#ifdef __cplusplus +envs.f_gout = (void (*)(...))&CINTgout1e_int1e_a01gp; +#else +envs.f_gout = &CINTgout1e_int1e_a01gp; +#endif +envs.common_factor *= 0.5; +if (out != NULL && envs.shls[0] == envs.shls[1]) { +FINT i, nout; +FINT counts[4]; +counts[0] = (envs.i_l*2+1) * envs.x_ctr[0]; +counts[1] = (envs.j_l*2+1) * envs.x_ctr[1]; +counts[2] = 1; +counts[3] = 1; +if (dims == NULL) { dims = counts; } +nout = dims[0] * dims[1]; +for (i = 0; i < envs.ncomp_e1 * envs.ncomp_tensor; i++) { +c2s_dset0(out+nout*i, dims, counts); } +return 0; } +return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 1); +} +CACHE_SIZE_T int1e_a01gp_spinor(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { +FINT ng[] = {2, 2, 0, 0, 3, 1, 0, 9}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +#ifdef __cplusplus +envs.f_gout = (void (*)(...))&CINTgout1e_int1e_a01gp; +#else +envs.f_gout = &CINTgout1e_int1e_a01gp; +#endif +envs.common_factor *= 0.5; +if (out != NULL && envs.shls[0] == envs.shls[1]) { +FINT i, nout; +FINT counts[4]; +counts[0] = CINTcgto_spinor(envs.shls[0], envs.bas); +counts[1] = CINTcgto_spinor(envs.shls[1], envs.bas); +counts[2] = 1; +counts[3] = 1; +if (dims == NULL) { dims = counts; } +nout = dims[0] * dims[1]; +for (i = 0; i < envs.ncomp_tensor; i++) { +c2s_zset0(out+nout*i, dims, counts); } +return 0; } +return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 1); +} +ALL_CINT1E(int1e_a01gp) +ALL_CINT1E_FORTRAN_(int1e_a01gp) + +void CINTgout1e_int1e_igkin(dtype *gout, dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +FINT nf = envs->nf; +FINT ix, iy, iz, n; +dtype *g0 = g; +dtype *g1 = g0 + envs->g_size * 3; +dtype *g2 = g1 + envs->g_size * 3; +dtype *g3 = g2 + envs->g_size * 3; +dtype *g4 = g3 + envs->g_size * 3; +dtype *g5 = g4 + envs->g_size * 3; +dtype *g6 = g5 + envs->g_size * 3; +dtype *g7 = g6 + envs->g_size * 3; +dtype rirj[3], c[3]; +rirj[0] = envs->ri[0] - envs->rj[0]; +rirj[1] = envs->ri[1] - envs->rj[1]; +rirj[2] = envs->ri[2] - envs->rj[2]; +c[0] = 1 * rirj[0]; +c[1] = 1 * rirj[1]; +c[2] = 1 * rirj[2]; +dtype s[27]; +G1E_D_J(g1, g0, envs->i_l+1, envs->j_l+0, 0); +G1E_D_J(g2, g0, envs->i_l+1, envs->j_l+1, 0); +G1E_D_J(g3, g2, envs->i_l+1, envs->j_l+0, 0); +G1E_R0I(g4, g0, envs->i_l+0, envs->j_l, 0); +G1E_R0I(g5, g1, envs->i_l+0, envs->j_l, 0); +G1E_R0I(g6, g2, envs->i_l+0, envs->j_l, 0); +G1E_R0I(g7, g3, envs->i_l+0, envs->j_l, 0); +for (n = 0; n < nf; n++) { +ix = idx[0+n*3]; +iy = idx[1+n*3]; +iz = idx[2+n*3]; +s[0] = + g7[ix+0]*g0[iy+0]*g0[iz+0]; +s[1] = + g6[ix+0]*g1[iy+0]*g0[iz+0]; +s[2] = + g6[ix+0]*g0[iy+0]*g1[iz+0]; +s[3] = + g5[ix+0]*g2[iy+0]*g0[iz+0]; +s[4] = + g4[ix+0]*g3[iy+0]*g0[iz+0]; +s[5] = + g4[ix+0]*g2[iy+0]*g1[iz+0]; +s[6] = + g5[ix+0]*g0[iy+0]*g2[iz+0]; +s[7] = + g4[ix+0]*g1[iy+0]*g2[iz+0]; +s[8] = + g4[ix+0]*g0[iy+0]*g3[iz+0]; +s[9] = + g3[ix+0]*g4[iy+0]*g0[iz+0]; +s[10] = + g2[ix+0]*g5[iy+0]*g0[iz+0]; +s[11] = + g2[ix+0]*g4[iy+0]*g1[iz+0]; +s[12] = + g1[ix+0]*g6[iy+0]*g0[iz+0]; +s[13] = + g0[ix+0]*g7[iy+0]*g0[iz+0]; +s[14] = + g0[ix+0]*g6[iy+0]*g1[iz+0]; +s[15] = + g1[ix+0]*g4[iy+0]*g2[iz+0]; +s[16] = + g0[ix+0]*g5[iy+0]*g2[iz+0]; +s[17] = + g0[ix+0]*g4[iy+0]*g3[iz+0]; +s[18] = + g3[ix+0]*g0[iy+0]*g4[iz+0]; +s[19] = + g2[ix+0]*g1[iy+0]*g4[iz+0]; +s[20] = + g2[ix+0]*g0[iy+0]*g5[iz+0]; +s[21] = + g1[ix+0]*g2[iy+0]*g4[iz+0]; +s[22] = + g0[ix+0]*g3[iy+0]*g4[iz+0]; +s[23] = + g0[ix+0]*g2[iy+0]*g5[iz+0]; +s[24] = + g1[ix+0]*g0[iy+0]*g6[iz+0]; +s[25] = + g0[ix+0]*g1[iy+0]*g6[iz+0]; +s[26] = + g0[ix+0]*g0[iy+0]*g7[iz+0]; +if (gout_empty) { +gout[n*3+0] = + c[1]*s[18] - c[2]*s[9] + c[1]*s[22] - c[2]*s[13] + c[1]*s[26] - c[2]*s[17]; +gout[n*3+1] = + c[2]*s[0] - c[0]*s[18] + c[2]*s[4] - c[0]*s[22] + c[2]*s[8] - c[0]*s[26]; +gout[n*3+2] = + c[0]*s[9] - c[1]*s[0] + c[0]*s[13] - c[1]*s[4] + c[0]*s[17] - c[1]*s[8]; +} else { +gout[n*3+0] += + c[1]*s[18] - c[2]*s[9] + c[1]*s[22] - c[2]*s[13] + c[1]*s[26] - c[2]*s[17]; +gout[n*3+1] += + c[2]*s[0] - c[0]*s[18] + c[2]*s[4] - c[0]*s[22] + c[2]*s[8] - c[0]*s[26]; +gout[n*3+2] += + c[0]*s[9] - c[1]*s[0] + c[0]*s[13] - c[1]*s[4] + c[0]*s[17] - c[1]*s[8]; +}}} +void int1e_igkin_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { +FINT ng[] = {1, 2, 0, 0, 3, 1, 1, 3}; +CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); +} +/* +CACHE_SIZE_T int1e_igkin_cart(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { +FINT ng[] = {1, 2, 0, 0, 3, 1, 1, 3}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_igkin; +envs.common_factor *= 0.25; +if (out != NULL && envs.shls[0] == envs.shls[1]) { +FINT i, nout; +FINT counts[4]; +counts[0] = envs.nfi * envs.x_ctr[0]; +counts[1] = envs.nfj * envs.x_ctr[1]; +counts[2] = 1; +counts[3] = 1; +if (dims == NULL) { dims = counts; } +nout = dims[0] * dims[1]; +for (i = 0; i < envs.ncomp_e1 * envs.ncomp_tensor; i++) { +c2s_dset0(out+nout*i, dims, counts); } +return 0; } +return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 0); +} +CACHE_SIZE_T int1e_igkin_sph(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { +FINT ng[] = {1, 2, 0, 0, 3, 1, 1, 3}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_igkin; +envs.common_factor *= 0.25; +if (out != NULL && envs.shls[0] == envs.shls[1]) { +FINT i, nout; +FINT counts[4]; +counts[0] = (envs.i_l*2+1) * envs.x_ctr[0]; +counts[1] = (envs.j_l*2+1) * envs.x_ctr[1]; +counts[2] = 1; +counts[3] = 1; +if (dims == NULL) { dims = counts; } +nout = dims[0] * dims[1]; +for (i = 0; i < envs.ncomp_e1 * envs.ncomp_tensor; i++) { +c2s_dset0(out+nout*i, dims, counts); } +return 0; } +return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 0); +} +CACHE_SIZE_T int1e_igkin_spinor(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { +FINT ng[] = {1, 2, 0, 0, 3, 1, 1, 3}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_igkin; +envs.common_factor *= 0.25; +if (out != NULL && envs.shls[0] == envs.shls[1]) { +FINT i, nout; +FINT counts[4]; +counts[0] = CINTcgto_spinor(envs.shls[0], envs.bas); +counts[1] = CINTcgto_spinor(envs.shls[1], envs.bas); +counts[2] = 1; +counts[3] = 1; +if (dims == NULL) { dims = counts; } +nout = dims[0] * dims[1]; +for (i = 0; i < envs.ncomp_tensor; i++) { +c2s_zset0(out+nout*i, dims, counts); } +return 0; } +return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 0); +} +ALL_CINT1E(int1e_igkin) +ALL_CINT1E_FORTRAN_(int1e_igkin) + +void CINTgout1e_int1e_igovlp(dtype *gout, dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +FINT nf = envs->nf; +FINT ix, iy, iz, n; +dtype *g0 = g; +dtype *g1 = g0 + envs->g_size * 3; +dtype rirj[3], c[3]; +rirj[0] = envs->ri[0] - envs->rj[0]; +rirj[1] = envs->ri[1] - envs->rj[1]; +rirj[2] = envs->ri[2] - envs->rj[2]; +c[0] = 1 * rirj[0]; +c[1] = 1 * rirj[1]; +c[2] = 1 * rirj[2]; +dtype s[3]; +G1E_R0I(g1, g0, envs->i_l+0, envs->j_l, 0); +for (n = 0; n < nf; n++) { +ix = idx[0+n*3]; +iy = idx[1+n*3]; +iz = idx[2+n*3]; +s[0] = + g1[ix+0]*g0[iy+0]*g0[iz+0]; +s[1] = + g0[ix+0]*g1[iy+0]*g0[iz+0]; +s[2] = + g0[ix+0]*g0[iy+0]*g1[iz+0]; +if (gout_empty) { +gout[n*3+0] = - c[1]*s[2] + c[2]*s[1]; +gout[n*3+1] = - c[2]*s[0] + c[0]*s[2]; +gout[n*3+2] = - c[0]*s[1] + c[1]*s[0]; +} else { +gout[n*3+0] += - c[1]*s[2] + c[2]*s[1]; +gout[n*3+1] += - c[2]*s[0] + c[0]*s[2]; +gout[n*3+2] += - c[0]*s[1] + c[1]*s[0]; +}}} +void int1e_igovlp_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { +FINT ng[] = {1, 0, 0, 0, 1, 1, 1, 3}; +CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); +} +CACHE_SIZE_T int1e_igovlp_cart(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { +FINT ng[] = {1, 0, 0, 0, 1, 1, 1, 3}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_igovlp; +envs.common_factor *= 0.5; +if (out != NULL && envs.shls[0] == envs.shls[1]) { +FINT i, nout; +FINT counts[4]; +counts[0] = envs.nfi * envs.x_ctr[0]; +counts[1] = envs.nfj * envs.x_ctr[1]; +counts[2] = 1; +counts[3] = 1; +if (dims == NULL) { dims = counts; } +nout = dims[0] * dims[1]; +for (i = 0; i < envs.ncomp_e1 * envs.ncomp_tensor; i++) { +c2s_dset0(out+nout*i, dims, counts); } +return 0; } +return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 0); +} +CACHE_SIZE_T int1e_igovlp_sph(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { +FINT ng[] = {1, 0, 0, 0, 1, 1, 1, 3}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_igovlp; +envs.common_factor *= 0.5; +if (out != NULL && envs.shls[0] == envs.shls[1]) { +FINT i, nout; +FINT counts[4]; +counts[0] = (envs.i_l*2+1) * envs.x_ctr[0]; +counts[1] = (envs.j_l*2+1) * envs.x_ctr[1]; +counts[2] = 1; +counts[3] = 1; +if (dims == NULL) { dims = counts; } +nout = dims[0] * dims[1]; +for (i = 0; i < envs.ncomp_e1 * envs.ncomp_tensor; i++) { +c2s_dset0(out+nout*i, dims, counts); } +return 0; } +return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 0); +} +CACHE_SIZE_T int1e_igovlp_spinor(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { +FINT ng[] = {1, 0, 0, 0, 1, 1, 1, 3}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_igovlp; +envs.common_factor *= 0.5; +if (out != NULL && envs.shls[0] == envs.shls[1]) { +FINT i, nout; +FINT counts[4]; +counts[0] = CINTcgto_spinor(envs.shls[0], envs.bas); +counts[1] = CINTcgto_spinor(envs.shls[1], envs.bas); +counts[2] = 1; +counts[3] = 1; +if (dims == NULL) { dims = counts; } +nout = dims[0] * dims[1]; +for (i = 0; i < envs.ncomp_tensor; i++) { +c2s_zset0(out+nout*i, dims, counts); } +return 0; } +return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 0); +} +ALL_CINT1E(int1e_igovlp) +ALL_CINT1E_FORTRAN_(int1e_igovlp) + +void CINTgout1e_int1e_ignuc(dtype *gout, dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +FINT nf = envs->nf; +FINT nrys_roots = envs->nrys_roots; +FINT ix, iy, iz, n, i; +dtype *g0 = g; +dtype *g1 = g0 + envs->g_size * 3; +dtype rirj[3], c[3]; +rirj[0] = envs->ri[0] - envs->rj[0]; +rirj[1] = envs->ri[1] - envs->rj[1]; +rirj[2] = envs->ri[2] - envs->rj[2]; +c[0] = 1 * rirj[0]; +c[1] = 1 * rirj[1]; +c[2] = 1 * rirj[2]; +G2E_R0I(g1, g0, envs->i_l+0, envs->j_l, 0, 0); +dtype s[3]; +for (n = 0; n < nf; n++) { +ix = idx[0+n*3]; +iy = idx[1+n*3]; +iz = idx[2+n*3]; +for (i = 0; i < 3; i++) { s[i] = 0; } +for (i = 0; i < nrys_roots; i++) { +s[0] += g1[ix+i] * g0[iy+i] * g0[iz+i]; +s[1] += g0[ix+i] * g1[iy+i] * g0[iz+i]; +s[2] += g0[ix+i] * g0[iy+i] * g1[iz+i]; +} +if (gout_empty) { +gout[n*3+0] = - c[1]*s[2] + c[2]*s[1]; +gout[n*3+1] = - c[2]*s[0] + c[0]*s[2]; +gout[n*3+2] = - c[0]*s[1] + c[1]*s[0]; +} else { +gout[n*3+0] += - c[1]*s[2] + c[2]*s[1]; +gout[n*3+1] += - c[2]*s[0] + c[0]*s[2]; +gout[n*3+2] += - c[0]*s[1] + c[1]*s[0]; +}}} +void int1e_ignuc_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { +FINT ng[] = {1, 0, 0, 0, 1, 1, 0, 3}; +CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); +} +CACHE_SIZE_T int1e_ignuc_cart(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { +FINT ng[] = {1, 0, 0, 0, 1, 1, 0, 3}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_ignuc; +envs.common_factor *= 0.5; +if (out != NULL && envs.shls[0] == envs.shls[1]) { +FINT i, nout; +FINT counts[4]; +counts[0] = envs.nfi * envs.x_ctr[0]; +counts[1] = envs.nfj * envs.x_ctr[1]; +counts[2] = 1; +counts[3] = 1; +if (dims == NULL) { dims = counts; } +nout = dims[0] * dims[1]; +for (i = 0; i < envs.ncomp_e1 * envs.ncomp_tensor; i++) { +c2s_dset0(out+nout*i, dims, counts); } +return 0; } +return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 2); +} +CACHE_SIZE_T int1e_ignuc_sph(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { +FINT ng[] = {1, 0, 0, 0, 1, 1, 0, 3}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_ignuc; +envs.common_factor *= 0.5; +if (out != NULL && envs.shls[0] == envs.shls[1]) { +FINT i, nout; +FINT counts[4]; +counts[0] = (envs.i_l*2+1) * envs.x_ctr[0]; +counts[1] = (envs.j_l*2+1) * envs.x_ctr[1]; +counts[2] = 1; +counts[3] = 1; +if (dims == NULL) { dims = counts; } +nout = dims[0] * dims[1]; +for (i = 0; i < envs.ncomp_e1 * envs.ncomp_tensor; i++) { +c2s_dset0(out+nout*i, dims, counts); } +return 0; } +return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 2); +} +CACHE_SIZE_T int1e_ignuc_spinor(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { +FINT ng[] = {1, 0, 0, 0, 1, 1, 0, 3}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_ignuc; +envs.common_factor *= 0.5; +if (out != NULL && envs.shls[0] == envs.shls[1]) { +FINT i, nout; +FINT counts[4]; +counts[0] = CINTcgto_spinor(envs.shls[0], envs.bas); +counts[1] = CINTcgto_spinor(envs.shls[1], envs.bas); +counts[2] = 1; +counts[3] = 1; +if (dims == NULL) { dims = counts; } +nout = dims[0] * dims[1]; +for (i = 0; i < envs.ncomp_tensor; i++) { +c2s_zset0(out+nout*i, dims, counts); } +return 0; } +return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 2); +} +ALL_CINT1E(int1e_ignuc) +ALL_CINT1E_FORTRAN_(int1e_ignuc) + +void CINTgout1e_int1e_pnucp(dtype *gout, dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +FINT nf = envs->nf; +FINT nrys_roots = envs->nrys_roots; +FINT ix, iy, iz, n, i; +dtype *g0 = g; +dtype *g1 = g0 + envs->g_size * 3; +dtype *g2 = g1 + envs->g_size * 3; +dtype *g3 = g2 + envs->g_size * 3; +G2E_D_J(g1, g0, envs->i_l+1, envs->j_l+0, 0, 0); +G2E_D_I(g2, g0, envs->i_l+0, envs->j_l, 0, 0); +G2E_D_I(g3, g1, envs->i_l+0, envs->j_l, 0, 0); +dtype s[9]; +for (n = 0; n < nf; n++) { +ix = idx[0+n*3]; +iy = idx[1+n*3]; +iz = idx[2+n*3]; +for (i = 0; i < 9; i++) { s[i] = 0; } +for (i = 0; i < nrys_roots; i++) { +s[0] += g3[ix+i] * g0[iy+i] * g0[iz+i]; +s[1] += g2[ix+i] * g1[iy+i] * g0[iz+i]; +s[2] += g2[ix+i] * g0[iy+i] * g1[iz+i]; +s[3] += g1[ix+i] * g2[iy+i] * g0[iz+i]; +s[4] += g0[ix+i] * g3[iy+i] * g0[iz+i]; +s[5] += g0[ix+i] * g2[iy+i] * g1[iz+i]; +s[6] += g1[ix+i] * g0[iy+i] * g2[iz+i]; +s[7] += g0[ix+i] * g1[iy+i] * g2[iz+i]; +s[8] += g0[ix+i] * g0[iy+i] * g3[iz+i]; +} +if (gout_empty) { +gout[n*1+0] = + s[0] + s[4] + s[8]; +} else { +gout[n*1+0] += + s[0] + s[4] + s[8]; +}}} +void int1e_pnucp_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { +FINT ng[] = {1, 1, 0, 0, 2, 1, 0, 1}; +CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); +} +CACHE_SIZE_T int1e_pnucp_cart(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { +FINT ng[] = {1, 1, 0, 0, 2, 1, 0, 1}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_pnucp; +return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 2); +} +CACHE_SIZE_T int1e_pnucp_sph(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { +FINT ng[] = {1, 1, 0, 0, 2, 1, 0, 1}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_pnucp; +return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 2); +} +CACHE_SIZE_T int1e_pnucp_spinor(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { +FINT ng[] = {1, 1, 0, 0, 2, 1, 0, 1}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_pnucp; +return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 2); +} +ALL_CINT1E(int1e_pnucp) +ALL_CINT1E_FORTRAN_(int1e_pnucp) + +void CINTgout1e_int1e_z(dtype *gout, dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +FINT nf = envs->nf; +FINT ix, iy, iz, n; +dtype *g0 = g; +dtype *g1 = g0 + envs->g_size * 3; +dtype drj[3]; +drj[0] = envs->rj[0] - envs->env[PTR_COMMON_ORIG+0]; +drj[1] = envs->rj[1] - envs->env[PTR_COMMON_ORIG+1]; +drj[2] = envs->rj[2] - envs->env[PTR_COMMON_ORIG+2]; +dtype s[3]; +G1E_RCJ(g1, g0, envs->i_l+0, envs->j_l+0, 0); +for (n = 0; n < nf; n++) { +ix = idx[0+n*3]; +iy = idx[1+n*3]; +iz = idx[2+n*3]; +s[0] = + g1[ix+0]*g0[iy+0]*g0[iz+0]; +s[1] = + g0[ix+0]*g1[iy+0]*g0[iz+0]; +s[2] = + g0[ix+0]*g0[iy+0]*g1[iz+0]; +if (gout_empty) { +gout[n*1+0] = + s[2]; +} else { +gout[n*1+0] += + s[2]; +}}} +void int1e_z_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { +FINT ng[] = {0, 1, 0, 0, 1, 1, 1, 1}; +CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); +} +CACHE_SIZE_T int1e_z_cart(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { +FINT ng[] = {0, 1, 0, 0, 1, 1, 1, 1}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_z; +return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 0); +} +CACHE_SIZE_T int1e_z_sph(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { +FINT ng[] = {0, 1, 0, 0, 1, 1, 1, 1}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_z; +return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 0); +} +CACHE_SIZE_T int1e_z_spinor(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { +FINT ng[] = {0, 1, 0, 0, 1, 1, 1, 1}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_z; +return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 0); +} +ALL_CINT1E(int1e_z) +ALL_CINT1E_FORTRAN_(int1e_z) + +void CINTgout1e_int1e_zz(dtype *gout, dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +FINT nf = envs->nf; +FINT ix, iy, iz, n; +dtype *g0 = g; +dtype *g1 = g0 + envs->g_size * 3; +dtype *g2 = g1 + envs->g_size * 3; +dtype *g3 = g2 + envs->g_size * 3; +dtype drj[3]; +drj[0] = envs->rj[0] - envs->env[PTR_COMMON_ORIG+0]; +drj[1] = envs->rj[1] - envs->env[PTR_COMMON_ORIG+1]; +drj[2] = envs->rj[2] - envs->env[PTR_COMMON_ORIG+2]; +dtype s[9]; +G1E_RCJ(g1, g0, envs->i_l+0, envs->j_l+0, 0); +G1E_RCJ(g2, g0, envs->i_l+0, envs->j_l+1, 0); +G1E_RCJ(g3, g2, envs->i_l+0, envs->j_l+0, 0); +for (n = 0; n < nf; n++) { +ix = idx[0+n*3]; +iy = idx[1+n*3]; +iz = idx[2+n*3]; +s[0] = + g3[ix+0]*g0[iy+0]*g0[iz+0]; +s[1] = + g2[ix+0]*g1[iy+0]*g0[iz+0]; +s[2] = + g2[ix+0]*g0[iy+0]*g1[iz+0]; +s[3] = + g1[ix+0]*g2[iy+0]*g0[iz+0]; +s[4] = + g0[ix+0]*g3[iy+0]*g0[iz+0]; +s[5] = + g0[ix+0]*g2[iy+0]*g1[iz+0]; +s[6] = + g1[ix+0]*g0[iy+0]*g2[iz+0]; +s[7] = + g0[ix+0]*g1[iy+0]*g2[iz+0]; +s[8] = + g0[ix+0]*g0[iy+0]*g3[iz+0]; +if (gout_empty) { +gout[n*1+0] = + s[8]; +} else { +gout[n*1+0] += + s[8]; +}}} +void int1e_zz_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { +FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 1}; +CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); +} +CACHE_SIZE_T int1e_zz_cart(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { +FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 1}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_zz; +return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 0); +} +CACHE_SIZE_T int1e_zz_sph(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { +FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 1}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_zz; +return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 0); +} +CACHE_SIZE_T int1e_zz_spinor(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { +FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 1}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_zz; +return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 0); +} +ALL_CINT1E(int1e_zz) +ALL_CINT1E_FORTRAN_(int1e_zz) + +void CINTgout1e_int1e_r(dtype *gout, dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +FINT nf = envs->nf; +FINT ix, iy, iz, n; +dtype *g0 = g; +dtype *g1 = g0 + envs->g_size * 3; +dtype drj[3]; +drj[0] = envs->rj[0] - envs->env[PTR_COMMON_ORIG+0]; +drj[1] = envs->rj[1] - envs->env[PTR_COMMON_ORIG+1]; +drj[2] = envs->rj[2] - envs->env[PTR_COMMON_ORIG+2]; +dtype s[3]; +G1E_RCJ(g1, g0, envs->i_l+0, envs->j_l+0, 0); +for (n = 0; n < nf; n++) { +ix = idx[0+n*3]; +iy = idx[1+n*3]; +iz = idx[2+n*3]; +s[0] = + g1[ix+0]*g0[iy+0]*g0[iz+0]; +s[1] = + g0[ix+0]*g1[iy+0]*g0[iz+0]; +s[2] = + g0[ix+0]*g0[iy+0]*g1[iz+0]; +if (gout_empty) { +gout[n*3+0] = + s[0]; +gout[n*3+1] = + s[1]; +gout[n*3+2] = + s[2]; +} else { +gout[n*3+0] += + s[0]; +gout[n*3+1] += + s[1]; +gout[n*3+2] += + s[2]; +}}} +void int1e_r_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { +FINT ng[] = {0, 1, 0, 0, 1, 1, 1, 3}; +CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); +} +CACHE_SIZE_T int1e_r_cart(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { +FINT ng[] = {0, 1, 0, 0, 1, 1, 1, 3}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_r; +return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 0); +} +CACHE_SIZE_T int1e_r_sph(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { +FINT ng[] = {0, 1, 0, 0, 1, 1, 1, 3}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_r; +return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 0); +} +CACHE_SIZE_T int1e_r_spinor(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { +FINT ng[] = {0, 1, 0, 0, 1, 1, 1, 3}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_r; +return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 0); +} +ALL_CINT1E(int1e_r) +ALL_CINT1E_FORTRAN_(int1e_r) + +void CINTgout1e_int1e_r2(dtype *gout, dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +FINT nf = envs->nf; +FINT ix, iy, iz, n; +dtype *g0 = g; +dtype *g1 = g0 + envs->g_size * 3; +dtype *g2 = g1 + envs->g_size * 3; +dtype *g3 = g2 + envs->g_size * 3; +dtype drj[3]; +drj[0] = envs->rj[0] - envs->env[PTR_COMMON_ORIG+0]; +drj[1] = envs->rj[1] - envs->env[PTR_COMMON_ORIG+1]; +drj[2] = envs->rj[2] - envs->env[PTR_COMMON_ORIG+2]; +dtype s[9]; +G1E_RCJ(g1, g0, envs->i_l+0, envs->j_l+0, 0); +G1E_RCJ(g2, g0, envs->i_l+0, envs->j_l+1, 0); +G1E_RCJ(g3, g2, envs->i_l+0, envs->j_l+0, 0); +for (n = 0; n < nf; n++) { +ix = idx[0+n*3]; +iy = idx[1+n*3]; +iz = idx[2+n*3]; +s[0] = + g3[ix+0]*g0[iy+0]*g0[iz+0]; +s[1] = + g2[ix+0]*g1[iy+0]*g0[iz+0]; +s[2] = + g2[ix+0]*g0[iy+0]*g1[iz+0]; +s[3] = + g1[ix+0]*g2[iy+0]*g0[iz+0]; +s[4] = + g0[ix+0]*g3[iy+0]*g0[iz+0]; +s[5] = + g0[ix+0]*g2[iy+0]*g1[iz+0]; +s[6] = + g1[ix+0]*g0[iy+0]*g2[iz+0]; +s[7] = + g0[ix+0]*g1[iy+0]*g2[iz+0]; +s[8] = + g0[ix+0]*g0[iy+0]*g3[iz+0]; +if (gout_empty) { +gout[n*1+0] = + s[0] + s[4] + s[8]; +} else { +gout[n*1+0] += + s[0] + s[4] + s[8]; +}}} +void int1e_r2_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { +FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 1}; +CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); +} +CACHE_SIZE_T int1e_r2_cart(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { +FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 1}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_r2; +return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 0); +} +CACHE_SIZE_T int1e_r2_sph(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { +FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 1}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_r2; +return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 0); +} +CACHE_SIZE_T int1e_r2_spinor(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { +FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 1}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_r2; +return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 0); +} +ALL_CINT1E(int1e_r2) +ALL_CINT1E_FORTRAN_(int1e_r2) + +void CINTgout1e_int1e_r4(dtype *gout, dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +FINT nf = envs->nf; +FINT ix, iy, iz, n; +dtype *g0 = g; +dtype *g1 = g0 + envs->g_size * 3; +dtype *g2 = g1 + envs->g_size * 3; +dtype *g3 = g2 + envs->g_size * 3; +dtype *g4 = g3 + envs->g_size * 3; +dtype *g5 = g4 + envs->g_size * 3; +dtype *g6 = g5 + envs->g_size * 3; +dtype *g7 = g6 + envs->g_size * 3; +dtype *g8 = g7 + envs->g_size * 3; +dtype *g9 = g8 + envs->g_size * 3; +dtype *g10 = g9 + envs->g_size * 3; +dtype *g11 = g10 + envs->g_size * 3; +dtype *g12 = g11 + envs->g_size * 3; +dtype *g13 = g12 + envs->g_size * 3; +dtype *g14 = g13 + envs->g_size * 3; +dtype *g15 = g14 + envs->g_size * 3; +dtype drj[3]; +drj[0] = envs->rj[0] - envs->env[PTR_COMMON_ORIG+0]; +drj[1] = envs->rj[1] - envs->env[PTR_COMMON_ORIG+1]; +drj[2] = envs->rj[2] - envs->env[PTR_COMMON_ORIG+2]; +dtype s[81]; +G1E_RCJ(g1, g0, envs->i_l+0, envs->j_l+0, 0); +G1E_RCJ(g2, g0, envs->i_l+0, envs->j_l+1, 0); +G1E_RCJ(g3, g2, envs->i_l+0, envs->j_l+0, 0); +G1E_RCJ(g4, g0, envs->i_l+0, envs->j_l+2, 0); +G1E_RCJ(g5, g4, envs->i_l+0, envs->j_l+0, 0); +G1E_RCJ(g6, g4, envs->i_l+0, envs->j_l+1, 0); +G1E_RCJ(g7, g6, envs->i_l+0, envs->j_l+0, 0); +G1E_RCJ(g8, g0, envs->i_l+0, envs->j_l+3, 0); +G1E_RCJ(g9, g8, envs->i_l+0, envs->j_l+0, 0); +G1E_RCJ(g10, g8, envs->i_l+0, envs->j_l+1, 0); +G1E_RCJ(g11, g10, envs->i_l+0, envs->j_l+0, 0); +G1E_RCJ(g12, g8, envs->i_l+0, envs->j_l+2, 0); +G1E_RCJ(g13, g12, envs->i_l+0, envs->j_l+0, 0); +G1E_RCJ(g14, g12, envs->i_l+0, envs->j_l+1, 0); +G1E_RCJ(g15, g14, envs->i_l+0, envs->j_l+0, 0); +for (n = 0; n < nf; n++) { +ix = idx[0+n*3]; +iy = idx[1+n*3]; +iz = idx[2+n*3]; +s[0] = + g15[ix+0]*g0[iy+0]*g0[iz+0]; +s[1] = + g14[ix+0]*g1[iy+0]*g0[iz+0]; +s[2] = + g14[ix+0]*g0[iy+0]*g1[iz+0]; +s[3] = + g13[ix+0]*g2[iy+0]*g0[iz+0]; +s[4] = + g12[ix+0]*g3[iy+0]*g0[iz+0]; +s[5] = + g12[ix+0]*g2[iy+0]*g1[iz+0]; +s[6] = + g13[ix+0]*g0[iy+0]*g2[iz+0]; +s[7] = + g12[ix+0]*g1[iy+0]*g2[iz+0]; +s[8] = + g12[ix+0]*g0[iy+0]*g3[iz+0]; +s[9] = + g11[ix+0]*g4[iy+0]*g0[iz+0]; +s[10] = + g10[ix+0]*g5[iy+0]*g0[iz+0]; +s[11] = + g10[ix+0]*g4[iy+0]*g1[iz+0]; +s[12] = + g9[ix+0]*g6[iy+0]*g0[iz+0]; +s[13] = + g8[ix+0]*g7[iy+0]*g0[iz+0]; +s[14] = + g8[ix+0]*g6[iy+0]*g1[iz+0]; +s[15] = + g9[ix+0]*g4[iy+0]*g2[iz+0]; +s[16] = + g8[ix+0]*g5[iy+0]*g2[iz+0]; +s[17] = + g8[ix+0]*g4[iy+0]*g3[iz+0]; +s[18] = + g11[ix+0]*g0[iy+0]*g4[iz+0]; +s[19] = + g10[ix+0]*g1[iy+0]*g4[iz+0]; +s[20] = + g10[ix+0]*g0[iy+0]*g5[iz+0]; +s[21] = + g9[ix+0]*g2[iy+0]*g4[iz+0]; +s[22] = + g8[ix+0]*g3[iy+0]*g4[iz+0]; +s[23] = + g8[ix+0]*g2[iy+0]*g5[iz+0]; +s[24] = + g9[ix+0]*g0[iy+0]*g6[iz+0]; +s[25] = + g8[ix+0]*g1[iy+0]*g6[iz+0]; +s[26] = + g8[ix+0]*g0[iy+0]*g7[iz+0]; +s[27] = + g7[ix+0]*g8[iy+0]*g0[iz+0]; +s[28] = + g6[ix+0]*g9[iy+0]*g0[iz+0]; +s[29] = + g6[ix+0]*g8[iy+0]*g1[iz+0]; +s[30] = + g5[ix+0]*g10[iy+0]*g0[iz+0]; +s[31] = + g4[ix+0]*g11[iy+0]*g0[iz+0]; +s[32] = + g4[ix+0]*g10[iy+0]*g1[iz+0]; +s[33] = + g5[ix+0]*g8[iy+0]*g2[iz+0]; +s[34] = + g4[ix+0]*g9[iy+0]*g2[iz+0]; +s[35] = + g4[ix+0]*g8[iy+0]*g3[iz+0]; +s[36] = + g3[ix+0]*g12[iy+0]*g0[iz+0]; +s[37] = + g2[ix+0]*g13[iy+0]*g0[iz+0]; +s[38] = + g2[ix+0]*g12[iy+0]*g1[iz+0]; +s[39] = + g1[ix+0]*g14[iy+0]*g0[iz+0]; +s[40] = + g0[ix+0]*g15[iy+0]*g0[iz+0]; +s[41] = + g0[ix+0]*g14[iy+0]*g1[iz+0]; +s[42] = + g1[ix+0]*g12[iy+0]*g2[iz+0]; +s[43] = + g0[ix+0]*g13[iy+0]*g2[iz+0]; +s[44] = + g0[ix+0]*g12[iy+0]*g3[iz+0]; +s[45] = + g3[ix+0]*g8[iy+0]*g4[iz+0]; +s[46] = + g2[ix+0]*g9[iy+0]*g4[iz+0]; +s[47] = + g2[ix+0]*g8[iy+0]*g5[iz+0]; +s[48] = + g1[ix+0]*g10[iy+0]*g4[iz+0]; +s[49] = + g0[ix+0]*g11[iy+0]*g4[iz+0]; +s[50] = + g0[ix+0]*g10[iy+0]*g5[iz+0]; +s[51] = + g1[ix+0]*g8[iy+0]*g6[iz+0]; +s[52] = + g0[ix+0]*g9[iy+0]*g6[iz+0]; +s[53] = + g0[ix+0]*g8[iy+0]*g7[iz+0]; +s[54] = + g7[ix+0]*g0[iy+0]*g8[iz+0]; +s[55] = + g6[ix+0]*g1[iy+0]*g8[iz+0]; +s[56] = + g6[ix+0]*g0[iy+0]*g9[iz+0]; +s[57] = + g5[ix+0]*g2[iy+0]*g8[iz+0]; +s[58] = + g4[ix+0]*g3[iy+0]*g8[iz+0]; +s[59] = + g4[ix+0]*g2[iy+0]*g9[iz+0]; +s[60] = + g5[ix+0]*g0[iy+0]*g10[iz+0]; +s[61] = + g4[ix+0]*g1[iy+0]*g10[iz+0]; +s[62] = + g4[ix+0]*g0[iy+0]*g11[iz+0]; +s[63] = + g3[ix+0]*g4[iy+0]*g8[iz+0]; +s[64] = + g2[ix+0]*g5[iy+0]*g8[iz+0]; +s[65] = + g2[ix+0]*g4[iy+0]*g9[iz+0]; +s[66] = + g1[ix+0]*g6[iy+0]*g8[iz+0]; +s[67] = + g0[ix+0]*g7[iy+0]*g8[iz+0]; +s[68] = + g0[ix+0]*g6[iy+0]*g9[iz+0]; +s[69] = + g1[ix+0]*g4[iy+0]*g10[iz+0]; +s[70] = + g0[ix+0]*g5[iy+0]*g10[iz+0]; +s[71] = + g0[ix+0]*g4[iy+0]*g11[iz+0]; +s[72] = + g3[ix+0]*g0[iy+0]*g12[iz+0]; +s[73] = + g2[ix+0]*g1[iy+0]*g12[iz+0]; +s[74] = + g2[ix+0]*g0[iy+0]*g13[iz+0]; +s[75] = + g1[ix+0]*g2[iy+0]*g12[iz+0]; +s[76] = + g0[ix+0]*g3[iy+0]*g12[iz+0]; +s[77] = + g0[ix+0]*g2[iy+0]*g13[iz+0]; +s[78] = + g1[ix+0]*g0[iy+0]*g14[iz+0]; +s[79] = + g0[ix+0]*g1[iy+0]*g14[iz+0]; +s[80] = + g0[ix+0]*g0[iy+0]*g15[iz+0]; +if (gout_empty) { +gout[n*1+0] = + s[0] + 2*s[4] + 2*s[8] + s[40] + 2*s[44] + s[80]; +} else { +gout[n*1+0] += + s[0] + 2*s[4] + 2*s[8] + s[40] + 2*s[44] + s[80]; +}}} +void int1e_r4_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { +FINT ng[] = {0, 4, 0, 0, 4, 1, 1, 1}; +CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); +} +CACHE_SIZE_T int1e_r4_cart(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { +FINT ng[] = {0, 4, 0, 0, 4, 1, 1, 1}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_r4; +return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 0); +} +CACHE_SIZE_T int1e_r4_sph(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { +FINT ng[] = {0, 4, 0, 0, 4, 1, 1, 1}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_r4; +return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 0); +} +CACHE_SIZE_T int1e_r4_spinor(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { +FINT ng[] = {0, 4, 0, 0, 4, 1, 1, 1}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_r4; +return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 0); +} +ALL_CINT1E(int1e_r4) +ALL_CINT1E_FORTRAN_(int1e_r4) + +void CINTgout1e_int1e_rr(dtype *gout, dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +FINT nf = envs->nf; +FINT ix, iy, iz, n; +dtype *g0 = g; +dtype *g1 = g0 + envs->g_size * 3; +dtype *g2 = g1 + envs->g_size * 3; +dtype *g3 = g2 + envs->g_size * 3; +dtype drj[3]; +drj[0] = envs->rj[0] - envs->env[PTR_COMMON_ORIG+0]; +drj[1] = envs->rj[1] - envs->env[PTR_COMMON_ORIG+1]; +drj[2] = envs->rj[2] - envs->env[PTR_COMMON_ORIG+2]; +dtype s[9]; +G1E_RCJ(g1, g0, envs->i_l+0, envs->j_l+0, 0); +G1E_RCJ(g2, g0, envs->i_l+0, envs->j_l+1, 0); +G1E_RCJ(g3, g2, envs->i_l+0, envs->j_l+0, 0); +for (n = 0; n < nf; n++) { +ix = idx[0+n*3]; +iy = idx[1+n*3]; +iz = idx[2+n*3]; +s[0] = + g3[ix+0]*g0[iy+0]*g0[iz+0]; +s[1] = + g2[ix+0]*g1[iy+0]*g0[iz+0]; +s[2] = + g2[ix+0]*g0[iy+0]*g1[iz+0]; +s[3] = + g1[ix+0]*g2[iy+0]*g0[iz+0]; +s[4] = + g0[ix+0]*g3[iy+0]*g0[iz+0]; +s[5] = + g0[ix+0]*g2[iy+0]*g1[iz+0]; +s[6] = + g1[ix+0]*g0[iy+0]*g2[iz+0]; +s[7] = + g0[ix+0]*g1[iy+0]*g2[iz+0]; +s[8] = + g0[ix+0]*g0[iy+0]*g3[iz+0]; +if (gout_empty) { +gout[n*9+0] = + s[0]; +gout[n*9+1] = + s[1]; +gout[n*9+2] = + s[2]; +gout[n*9+3] = + s[3]; +gout[n*9+4] = + s[4]; +gout[n*9+5] = + s[5]; +gout[n*9+6] = + s[6]; +gout[n*9+7] = + s[7]; +gout[n*9+8] = + s[8]; +} else { +gout[n*9+0] += + s[0]; +gout[n*9+1] += + s[1]; +gout[n*9+2] += + s[2]; +gout[n*9+3] += + s[3]; +gout[n*9+4] += + s[4]; +gout[n*9+5] += + s[5]; +gout[n*9+6] += + s[6]; +gout[n*9+7] += + s[7]; +gout[n*9+8] += + s[8]; +}}} +void int1e_rr_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { +FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 9}; +CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); +} +CACHE_SIZE_T int1e_rr_cart(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { +FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 9}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_rr; +return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 0); +} +CACHE_SIZE_T int1e_rr_sph(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { +FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 9}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_rr; +return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 0); +} +CACHE_SIZE_T int1e_rr_spinor(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { +FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 9}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_rr; +return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 0); +} +ALL_CINT1E(int1e_rr) +ALL_CINT1E_FORTRAN_(int1e_rr) + +void CINTgout1e_int1e_rrr(dtype *gout, dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +FINT nf = envs->nf; +FINT ix, iy, iz, n; +dtype *g0 = g; +dtype *g1 = g0 + envs->g_size * 3; +dtype *g2 = g1 + envs->g_size * 3; +dtype *g3 = g2 + envs->g_size * 3; +dtype *g4 = g3 + envs->g_size * 3; +dtype *g5 = g4 + envs->g_size * 3; +dtype *g6 = g5 + envs->g_size * 3; +dtype *g7 = g6 + envs->g_size * 3; +dtype drj[3]; +drj[0] = envs->rj[0] - envs->env[PTR_COMMON_ORIG+0]; +drj[1] = envs->rj[1] - envs->env[PTR_COMMON_ORIG+1]; +drj[2] = envs->rj[2] - envs->env[PTR_COMMON_ORIG+2]; +dtype s[27]; +G1E_RCJ(g1, g0, envs->i_l+0, envs->j_l+0, 0); +G1E_RCJ(g2, g0, envs->i_l+0, envs->j_l+1, 0); +G1E_RCJ(g3, g2, envs->i_l+0, envs->j_l+0, 0); +G1E_RCJ(g4, g0, envs->i_l+0, envs->j_l+2, 0); +G1E_RCJ(g5, g4, envs->i_l+0, envs->j_l+0, 0); +G1E_RCJ(g6, g4, envs->i_l+0, envs->j_l+1, 0); +G1E_RCJ(g7, g6, envs->i_l+0, envs->j_l+0, 0); +for (n = 0; n < nf; n++) { +ix = idx[0+n*3]; +iy = idx[1+n*3]; +iz = idx[2+n*3]; +s[0] = + g7[ix+0]*g0[iy+0]*g0[iz+0]; +s[1] = + g6[ix+0]*g1[iy+0]*g0[iz+0]; +s[2] = + g6[ix+0]*g0[iy+0]*g1[iz+0]; +s[3] = + g5[ix+0]*g2[iy+0]*g0[iz+0]; +s[4] = + g4[ix+0]*g3[iy+0]*g0[iz+0]; +s[5] = + g4[ix+0]*g2[iy+0]*g1[iz+0]; +s[6] = + g5[ix+0]*g0[iy+0]*g2[iz+0]; +s[7] = + g4[ix+0]*g1[iy+0]*g2[iz+0]; +s[8] = + g4[ix+0]*g0[iy+0]*g3[iz+0]; +s[9] = + g3[ix+0]*g4[iy+0]*g0[iz+0]; +s[10] = + g2[ix+0]*g5[iy+0]*g0[iz+0]; +s[11] = + g2[ix+0]*g4[iy+0]*g1[iz+0]; +s[12] = + g1[ix+0]*g6[iy+0]*g0[iz+0]; +s[13] = + g0[ix+0]*g7[iy+0]*g0[iz+0]; +s[14] = + g0[ix+0]*g6[iy+0]*g1[iz+0]; +s[15] = + g1[ix+0]*g4[iy+0]*g2[iz+0]; +s[16] = + g0[ix+0]*g5[iy+0]*g2[iz+0]; +s[17] = + g0[ix+0]*g4[iy+0]*g3[iz+0]; +s[18] = + g3[ix+0]*g0[iy+0]*g4[iz+0]; +s[19] = + g2[ix+0]*g1[iy+0]*g4[iz+0]; +s[20] = + g2[ix+0]*g0[iy+0]*g5[iz+0]; +s[21] = + g1[ix+0]*g2[iy+0]*g4[iz+0]; +s[22] = + g0[ix+0]*g3[iy+0]*g4[iz+0]; +s[23] = + g0[ix+0]*g2[iy+0]*g5[iz+0]; +s[24] = + g1[ix+0]*g0[iy+0]*g6[iz+0]; +s[25] = + g0[ix+0]*g1[iy+0]*g6[iz+0]; +s[26] = + g0[ix+0]*g0[iy+0]*g7[iz+0]; +if (gout_empty) { +gout[n*27+0] = + s[0]; +gout[n*27+1] = + s[1]; +gout[n*27+2] = + s[2]; +gout[n*27+3] = + s[3]; +gout[n*27+4] = + s[4]; +gout[n*27+5] = + s[5]; +gout[n*27+6] = + s[6]; +gout[n*27+7] = + s[7]; +gout[n*27+8] = + s[8]; +gout[n*27+9] = + s[9]; +gout[n*27+10] = + s[10]; +gout[n*27+11] = + s[11]; +gout[n*27+12] = + s[12]; +gout[n*27+13] = + s[13]; +gout[n*27+14] = + s[14]; +gout[n*27+15] = + s[15]; +gout[n*27+16] = + s[16]; +gout[n*27+17] = + s[17]; +gout[n*27+18] = + s[18]; +gout[n*27+19] = + s[19]; +gout[n*27+20] = + s[20]; +gout[n*27+21] = + s[21]; +gout[n*27+22] = + s[22]; +gout[n*27+23] = + s[23]; +gout[n*27+24] = + s[24]; +gout[n*27+25] = + s[25]; +gout[n*27+26] = + s[26]; +} else { +gout[n*27+0] += + s[0]; +gout[n*27+1] += + s[1]; +gout[n*27+2] += + s[2]; +gout[n*27+3] += + s[3]; +gout[n*27+4] += + s[4]; +gout[n*27+5] += + s[5]; +gout[n*27+6] += + s[6]; +gout[n*27+7] += + s[7]; +gout[n*27+8] += + s[8]; +gout[n*27+9] += + s[9]; +gout[n*27+10] += + s[10]; +gout[n*27+11] += + s[11]; +gout[n*27+12] += + s[12]; +gout[n*27+13] += + s[13]; +gout[n*27+14] += + s[14]; +gout[n*27+15] += + s[15]; +gout[n*27+16] += + s[16]; +gout[n*27+17] += + s[17]; +gout[n*27+18] += + s[18]; +gout[n*27+19] += + s[19]; +gout[n*27+20] += + s[20]; +gout[n*27+21] += + s[21]; +gout[n*27+22] += + s[22]; +gout[n*27+23] += + s[23]; +gout[n*27+24] += + s[24]; +gout[n*27+25] += + s[25]; +gout[n*27+26] += + s[26]; +}}} +void int1e_rrr_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { +FINT ng[] = {0, 3, 0, 0, 3, 1, 1, 27}; +CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); +} +CACHE_SIZE_T int1e_rrr_cart(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { +FINT ng[] = {0, 3, 0, 0, 3, 1, 1, 27}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_rrr; +return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 0); +} +CACHE_SIZE_T int1e_rrr_sph(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { +FINT ng[] = {0, 3, 0, 0, 3, 1, 1, 27}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_rrr; +return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 0); +} +CACHE_SIZE_T int1e_rrr_spinor(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { +FINT ng[] = {0, 3, 0, 0, 3, 1, 1, 27}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_rrr; +return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 0); +} +ALL_CINT1E(int1e_rrr) +ALL_CINT1E_FORTRAN_(int1e_rrr) + +void CINTgout1e_int1e_rrrr(dtype *gout, dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +FINT nf = envs->nf; +FINT ix, iy, iz, n; +dtype *g0 = g; +dtype *g1 = g0 + envs->g_size * 3; +dtype *g2 = g1 + envs->g_size * 3; +dtype *g3 = g2 + envs->g_size * 3; +dtype *g4 = g3 + envs->g_size * 3; +dtype *g5 = g4 + envs->g_size * 3; +dtype *g6 = g5 + envs->g_size * 3; +dtype *g7 = g6 + envs->g_size * 3; +dtype *g8 = g7 + envs->g_size * 3; +dtype *g9 = g8 + envs->g_size * 3; +dtype *g10 = g9 + envs->g_size * 3; +dtype *g11 = g10 + envs->g_size * 3; +dtype *g12 = g11 + envs->g_size * 3; +dtype *g13 = g12 + envs->g_size * 3; +dtype *g14 = g13 + envs->g_size * 3; +dtype *g15 = g14 + envs->g_size * 3; +dtype drj[3]; +drj[0] = envs->rj[0] - envs->env[PTR_COMMON_ORIG+0]; +drj[1] = envs->rj[1] - envs->env[PTR_COMMON_ORIG+1]; +drj[2] = envs->rj[2] - envs->env[PTR_COMMON_ORIG+2]; +dtype s[81]; +G1E_RCJ(g1, g0, envs->i_l+0, envs->j_l+0, 0); +G1E_RCJ(g2, g0, envs->i_l+0, envs->j_l+1, 0); +G1E_RCJ(g3, g2, envs->i_l+0, envs->j_l+0, 0); +G1E_RCJ(g4, g0, envs->i_l+0, envs->j_l+2, 0); +G1E_RCJ(g5, g4, envs->i_l+0, envs->j_l+0, 0); +G1E_RCJ(g6, g4, envs->i_l+0, envs->j_l+1, 0); +G1E_RCJ(g7, g6, envs->i_l+0, envs->j_l+0, 0); +G1E_RCJ(g8, g0, envs->i_l+0, envs->j_l+3, 0); +G1E_RCJ(g9, g8, envs->i_l+0, envs->j_l+0, 0); +G1E_RCJ(g10, g8, envs->i_l+0, envs->j_l+1, 0); +G1E_RCJ(g11, g10, envs->i_l+0, envs->j_l+0, 0); +G1E_RCJ(g12, g8, envs->i_l+0, envs->j_l+2, 0); +G1E_RCJ(g13, g12, envs->i_l+0, envs->j_l+0, 0); +G1E_RCJ(g14, g12, envs->i_l+0, envs->j_l+1, 0); +G1E_RCJ(g15, g14, envs->i_l+0, envs->j_l+0, 0); +for (n = 0; n < nf; n++) { +ix = idx[0+n*3]; +iy = idx[1+n*3]; +iz = idx[2+n*3]; +s[0] = + g15[ix+0]*g0[iy+0]*g0[iz+0]; +s[1] = + g14[ix+0]*g1[iy+0]*g0[iz+0]; +s[2] = + g14[ix+0]*g0[iy+0]*g1[iz+0]; +s[3] = + g13[ix+0]*g2[iy+0]*g0[iz+0]; +s[4] = + g12[ix+0]*g3[iy+0]*g0[iz+0]; +s[5] = + g12[ix+0]*g2[iy+0]*g1[iz+0]; +s[6] = + g13[ix+0]*g0[iy+0]*g2[iz+0]; +s[7] = + g12[ix+0]*g1[iy+0]*g2[iz+0]; +s[8] = + g12[ix+0]*g0[iy+0]*g3[iz+0]; +s[9] = + g11[ix+0]*g4[iy+0]*g0[iz+0]; +s[10] = + g10[ix+0]*g5[iy+0]*g0[iz+0]; +s[11] = + g10[ix+0]*g4[iy+0]*g1[iz+0]; +s[12] = + g9[ix+0]*g6[iy+0]*g0[iz+0]; +s[13] = + g8[ix+0]*g7[iy+0]*g0[iz+0]; +s[14] = + g8[ix+0]*g6[iy+0]*g1[iz+0]; +s[15] = + g9[ix+0]*g4[iy+0]*g2[iz+0]; +s[16] = + g8[ix+0]*g5[iy+0]*g2[iz+0]; +s[17] = + g8[ix+0]*g4[iy+0]*g3[iz+0]; +s[18] = + g11[ix+0]*g0[iy+0]*g4[iz+0]; +s[19] = + g10[ix+0]*g1[iy+0]*g4[iz+0]; +s[20] = + g10[ix+0]*g0[iy+0]*g5[iz+0]; +s[21] = + g9[ix+0]*g2[iy+0]*g4[iz+0]; +s[22] = + g8[ix+0]*g3[iy+0]*g4[iz+0]; +s[23] = + g8[ix+0]*g2[iy+0]*g5[iz+0]; +s[24] = + g9[ix+0]*g0[iy+0]*g6[iz+0]; +s[25] = + g8[ix+0]*g1[iy+0]*g6[iz+0]; +s[26] = + g8[ix+0]*g0[iy+0]*g7[iz+0]; +s[27] = + g7[ix+0]*g8[iy+0]*g0[iz+0]; +s[28] = + g6[ix+0]*g9[iy+0]*g0[iz+0]; +s[29] = + g6[ix+0]*g8[iy+0]*g1[iz+0]; +s[30] = + g5[ix+0]*g10[iy+0]*g0[iz+0]; +s[31] = + g4[ix+0]*g11[iy+0]*g0[iz+0]; +s[32] = + g4[ix+0]*g10[iy+0]*g1[iz+0]; +s[33] = + g5[ix+0]*g8[iy+0]*g2[iz+0]; +s[34] = + g4[ix+0]*g9[iy+0]*g2[iz+0]; +s[35] = + g4[ix+0]*g8[iy+0]*g3[iz+0]; +s[36] = + g3[ix+0]*g12[iy+0]*g0[iz+0]; +s[37] = + g2[ix+0]*g13[iy+0]*g0[iz+0]; +s[38] = + g2[ix+0]*g12[iy+0]*g1[iz+0]; +s[39] = + g1[ix+0]*g14[iy+0]*g0[iz+0]; +s[40] = + g0[ix+0]*g15[iy+0]*g0[iz+0]; +s[41] = + g0[ix+0]*g14[iy+0]*g1[iz+0]; +s[42] = + g1[ix+0]*g12[iy+0]*g2[iz+0]; +s[43] = + g0[ix+0]*g13[iy+0]*g2[iz+0]; +s[44] = + g0[ix+0]*g12[iy+0]*g3[iz+0]; +s[45] = + g3[ix+0]*g8[iy+0]*g4[iz+0]; +s[46] = + g2[ix+0]*g9[iy+0]*g4[iz+0]; +s[47] = + g2[ix+0]*g8[iy+0]*g5[iz+0]; +s[48] = + g1[ix+0]*g10[iy+0]*g4[iz+0]; +s[49] = + g0[ix+0]*g11[iy+0]*g4[iz+0]; +s[50] = + g0[ix+0]*g10[iy+0]*g5[iz+0]; +s[51] = + g1[ix+0]*g8[iy+0]*g6[iz+0]; +s[52] = + g0[ix+0]*g9[iy+0]*g6[iz+0]; +s[53] = + g0[ix+0]*g8[iy+0]*g7[iz+0]; +s[54] = + g7[ix+0]*g0[iy+0]*g8[iz+0]; +s[55] = + g6[ix+0]*g1[iy+0]*g8[iz+0]; +s[56] = + g6[ix+0]*g0[iy+0]*g9[iz+0]; +s[57] = + g5[ix+0]*g2[iy+0]*g8[iz+0]; +s[58] = + g4[ix+0]*g3[iy+0]*g8[iz+0]; +s[59] = + g4[ix+0]*g2[iy+0]*g9[iz+0]; +s[60] = + g5[ix+0]*g0[iy+0]*g10[iz+0]; +s[61] = + g4[ix+0]*g1[iy+0]*g10[iz+0]; +s[62] = + g4[ix+0]*g0[iy+0]*g11[iz+0]; +s[63] = + g3[ix+0]*g4[iy+0]*g8[iz+0]; +s[64] = + g2[ix+0]*g5[iy+0]*g8[iz+0]; +s[65] = + g2[ix+0]*g4[iy+0]*g9[iz+0]; +s[66] = + g1[ix+0]*g6[iy+0]*g8[iz+0]; +s[67] = + g0[ix+0]*g7[iy+0]*g8[iz+0]; +s[68] = + g0[ix+0]*g6[iy+0]*g9[iz+0]; +s[69] = + g1[ix+0]*g4[iy+0]*g10[iz+0]; +s[70] = + g0[ix+0]*g5[iy+0]*g10[iz+0]; +s[71] = + g0[ix+0]*g4[iy+0]*g11[iz+0]; +s[72] = + g3[ix+0]*g0[iy+0]*g12[iz+0]; +s[73] = + g2[ix+0]*g1[iy+0]*g12[iz+0]; +s[74] = + g2[ix+0]*g0[iy+0]*g13[iz+0]; +s[75] = + g1[ix+0]*g2[iy+0]*g12[iz+0]; +s[76] = + g0[ix+0]*g3[iy+0]*g12[iz+0]; +s[77] = + g0[ix+0]*g2[iy+0]*g13[iz+0]; +s[78] = + g1[ix+0]*g0[iy+0]*g14[iz+0]; +s[79] = + g0[ix+0]*g1[iy+0]*g14[iz+0]; +s[80] = + g0[ix+0]*g0[iy+0]*g15[iz+0]; +if (gout_empty) { +gout[n*81+0] = + s[0]; +gout[n*81+1] = + s[1]; +gout[n*81+2] = + s[2]; +gout[n*81+3] = + s[3]; +gout[n*81+4] = + s[4]; +gout[n*81+5] = + s[5]; +gout[n*81+6] = + s[6]; +gout[n*81+7] = + s[7]; +gout[n*81+8] = + s[8]; +gout[n*81+9] = + s[9]; +gout[n*81+10] = + s[10]; +gout[n*81+11] = + s[11]; +gout[n*81+12] = + s[12]; +gout[n*81+13] = + s[13]; +gout[n*81+14] = + s[14]; +gout[n*81+15] = + s[15]; +gout[n*81+16] = + s[16]; +gout[n*81+17] = + s[17]; +gout[n*81+18] = + s[18]; +gout[n*81+19] = + s[19]; +gout[n*81+20] = + s[20]; +gout[n*81+21] = + s[21]; +gout[n*81+22] = + s[22]; +gout[n*81+23] = + s[23]; +gout[n*81+24] = + s[24]; +gout[n*81+25] = + s[25]; +gout[n*81+26] = + s[26]; +gout[n*81+27] = + s[27]; +gout[n*81+28] = + s[28]; +gout[n*81+29] = + s[29]; +gout[n*81+30] = + s[30]; +gout[n*81+31] = + s[31]; +gout[n*81+32] = + s[32]; +gout[n*81+33] = + s[33]; +gout[n*81+34] = + s[34]; +gout[n*81+35] = + s[35]; +gout[n*81+36] = + s[36]; +gout[n*81+37] = + s[37]; +gout[n*81+38] = + s[38]; +gout[n*81+39] = + s[39]; +gout[n*81+40] = + s[40]; +gout[n*81+41] = + s[41]; +gout[n*81+42] = + s[42]; +gout[n*81+43] = + s[43]; +gout[n*81+44] = + s[44]; +gout[n*81+45] = + s[45]; +gout[n*81+46] = + s[46]; +gout[n*81+47] = + s[47]; +gout[n*81+48] = + s[48]; +gout[n*81+49] = + s[49]; +gout[n*81+50] = + s[50]; +gout[n*81+51] = + s[51]; +gout[n*81+52] = + s[52]; +gout[n*81+53] = + s[53]; +gout[n*81+54] = + s[54]; +gout[n*81+55] = + s[55]; +gout[n*81+56] = + s[56]; +gout[n*81+57] = + s[57]; +gout[n*81+58] = + s[58]; +gout[n*81+59] = + s[59]; +gout[n*81+60] = + s[60]; +gout[n*81+61] = + s[61]; +gout[n*81+62] = + s[62]; +gout[n*81+63] = + s[63]; +gout[n*81+64] = + s[64]; +gout[n*81+65] = + s[65]; +gout[n*81+66] = + s[66]; +gout[n*81+67] = + s[67]; +gout[n*81+68] = + s[68]; +gout[n*81+69] = + s[69]; +gout[n*81+70] = + s[70]; +gout[n*81+71] = + s[71]; +gout[n*81+72] = + s[72]; +gout[n*81+73] = + s[73]; +gout[n*81+74] = + s[74]; +gout[n*81+75] = + s[75]; +gout[n*81+76] = + s[76]; +gout[n*81+77] = + s[77]; +gout[n*81+78] = + s[78]; +gout[n*81+79] = + s[79]; +gout[n*81+80] = + s[80]; +} else { +gout[n*81+0] += + s[0]; +gout[n*81+1] += + s[1]; +gout[n*81+2] += + s[2]; +gout[n*81+3] += + s[3]; +gout[n*81+4] += + s[4]; +gout[n*81+5] += + s[5]; +gout[n*81+6] += + s[6]; +gout[n*81+7] += + s[7]; +gout[n*81+8] += + s[8]; +gout[n*81+9] += + s[9]; +gout[n*81+10] += + s[10]; +gout[n*81+11] += + s[11]; +gout[n*81+12] += + s[12]; +gout[n*81+13] += + s[13]; +gout[n*81+14] += + s[14]; +gout[n*81+15] += + s[15]; +gout[n*81+16] += + s[16]; +gout[n*81+17] += + s[17]; +gout[n*81+18] += + s[18]; +gout[n*81+19] += + s[19]; +gout[n*81+20] += + s[20]; +gout[n*81+21] += + s[21]; +gout[n*81+22] += + s[22]; +gout[n*81+23] += + s[23]; +gout[n*81+24] += + s[24]; +gout[n*81+25] += + s[25]; +gout[n*81+26] += + s[26]; +gout[n*81+27] += + s[27]; +gout[n*81+28] += + s[28]; +gout[n*81+29] += + s[29]; +gout[n*81+30] += + s[30]; +gout[n*81+31] += + s[31]; +gout[n*81+32] += + s[32]; +gout[n*81+33] += + s[33]; +gout[n*81+34] += + s[34]; +gout[n*81+35] += + s[35]; +gout[n*81+36] += + s[36]; +gout[n*81+37] += + s[37]; +gout[n*81+38] += + s[38]; +gout[n*81+39] += + s[39]; +gout[n*81+40] += + s[40]; +gout[n*81+41] += + s[41]; +gout[n*81+42] += + s[42]; +gout[n*81+43] += + s[43]; +gout[n*81+44] += + s[44]; +gout[n*81+45] += + s[45]; +gout[n*81+46] += + s[46]; +gout[n*81+47] += + s[47]; +gout[n*81+48] += + s[48]; +gout[n*81+49] += + s[49]; +gout[n*81+50] += + s[50]; +gout[n*81+51] += + s[51]; +gout[n*81+52] += + s[52]; +gout[n*81+53] += + s[53]; +gout[n*81+54] += + s[54]; +gout[n*81+55] += + s[55]; +gout[n*81+56] += + s[56]; +gout[n*81+57] += + s[57]; +gout[n*81+58] += + s[58]; +gout[n*81+59] += + s[59]; +gout[n*81+60] += + s[60]; +gout[n*81+61] += + s[61]; +gout[n*81+62] += + s[62]; +gout[n*81+63] += + s[63]; +gout[n*81+64] += + s[64]; +gout[n*81+65] += + s[65]; +gout[n*81+66] += + s[66]; +gout[n*81+67] += + s[67]; +gout[n*81+68] += + s[68]; +gout[n*81+69] += + s[69]; +gout[n*81+70] += + s[70]; +gout[n*81+71] += + s[71]; +gout[n*81+72] += + s[72]; +gout[n*81+73] += + s[73]; +gout[n*81+74] += + s[74]; +gout[n*81+75] += + s[75]; +gout[n*81+76] += + s[76]; +gout[n*81+77] += + s[77]; +gout[n*81+78] += + s[78]; +gout[n*81+79] += + s[79]; +gout[n*81+80] += + s[80]; +}}} +void int1e_rrrr_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { +FINT ng[] = {0, 4, 0, 0, 4, 1, 1, 81}; +CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); +} +CACHE_SIZE_T int1e_rrrr_cart(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { +FINT ng[] = {0, 4, 0, 0, 4, 1, 1, 81}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_rrrr; +return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 0); +} +CACHE_SIZE_T int1e_rrrr_sph(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { +FINT ng[] = {0, 4, 0, 0, 4, 1, 1, 81}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_rrrr; +return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 0); +} +CACHE_SIZE_T int1e_rrrr_spinor(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { +FINT ng[] = {0, 4, 0, 0, 4, 1, 1, 81}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_rrrr; +return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 0); +} +ALL_CINT1E(int1e_rrrr) +ALL_CINT1E_FORTRAN_(int1e_rrrr) + +void CINTgout1e_int1e_z_origj(dtype *gout, dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +FINT nf = envs->nf; +FINT ix, iy, iz, n; +dtype *g0 = g; +dtype *g1 = g0 + envs->g_size * 3; +dtype s[3]; +G1E_R_J(g1, g0, envs->i_l+0, envs->j_l+0, 0); +for (n = 0; n < nf; n++) { +ix = idx[0+n*3]; +iy = idx[1+n*3]; +iz = idx[2+n*3]; +s[0] = + g1[ix+0]*g0[iy+0]*g0[iz+0]; +s[1] = + g0[ix+0]*g1[iy+0]*g0[iz+0]; +s[2] = + g0[ix+0]*g0[iy+0]*g1[iz+0]; +if (gout_empty) { +gout[n*1+0] = + s[2]; +} else { +gout[n*1+0] += + s[2]; +}}} +void int1e_z_origj_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { +FINT ng[] = {0, 1, 0, 0, 1, 1, 1, 1}; +CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); +} +CACHE_SIZE_T int1e_z_origj_cart(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { +FINT ng[] = {0, 1, 0, 0, 1, 1, 1, 1}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_z_origj; +return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 0); +} +CACHE_SIZE_T int1e_z_origj_sph(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { +FINT ng[] = {0, 1, 0, 0, 1, 1, 1, 1}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_z_origj; +return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 0); +} +CACHE_SIZE_T int1e_z_origj_spinor(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { +FINT ng[] = {0, 1, 0, 0, 1, 1, 1, 1}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_z_origj; +return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 0); +} +ALL_CINT1E(int1e_z_origj) +ALL_CINT1E_FORTRAN_(int1e_z_origj) + +void CINTgout1e_int1e_zz_origj(dtype *gout, dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +FINT nf = envs->nf; +FINT ix, iy, iz, n; +dtype *g0 = g; +dtype *g1 = g0 + envs->g_size * 3; +dtype *g2 = g1 + envs->g_size * 3; +dtype *g3 = g2 + envs->g_size * 3; +dtype s[9]; +G1E_R_J(g1, g0, envs->i_l+0, envs->j_l+0, 0); +G1E_R_J(g2, g0, envs->i_l+0, envs->j_l+1, 0); +G1E_R_J(g3, g2, envs->i_l+0, envs->j_l+0, 0); +for (n = 0; n < nf; n++) { +ix = idx[0+n*3]; +iy = idx[1+n*3]; +iz = idx[2+n*3]; +s[0] = + g3[ix+0]*g0[iy+0]*g0[iz+0]; +s[1] = + g2[ix+0]*g1[iy+0]*g0[iz+0]; +s[2] = + g2[ix+0]*g0[iy+0]*g1[iz+0]; +s[3] = + g1[ix+0]*g2[iy+0]*g0[iz+0]; +s[4] = + g0[ix+0]*g3[iy+0]*g0[iz+0]; +s[5] = + g0[ix+0]*g2[iy+0]*g1[iz+0]; +s[6] = + g1[ix+0]*g0[iy+0]*g2[iz+0]; +s[7] = + g0[ix+0]*g1[iy+0]*g2[iz+0]; +s[8] = + g0[ix+0]*g0[iy+0]*g3[iz+0]; +if (gout_empty) { +gout[n*1+0] = + s[8]; +} else { +gout[n*1+0] += + s[8]; +}}} +void int1e_zz_origj_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { +FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 1}; +CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); +} +CACHE_SIZE_T int1e_zz_origj_cart(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { +FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 1}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_zz_origj; +return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 0); +} +CACHE_SIZE_T int1e_zz_origj_sph(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { +FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 1}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_zz_origj; +return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 0); +} +CACHE_SIZE_T int1e_zz_origj_spinor(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { +FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 1}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_zz_origj; +return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 0); +} +ALL_CINT1E(int1e_zz_origj) +ALL_CINT1E_FORTRAN_(int1e_zz_origj) + +void CINTgout1e_int1e_r_origj(dtype *gout, dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +FINT nf = envs->nf; +FINT ix, iy, iz, n; +dtype *g0 = g; +dtype *g1 = g0 + envs->g_size * 3; +dtype s[3]; +G1E_R_J(g1, g0, envs->i_l+0, envs->j_l+0, 0); +for (n = 0; n < nf; n++) { +ix = idx[0+n*3]; +iy = idx[1+n*3]; +iz = idx[2+n*3]; +s[0] = + g1[ix+0]*g0[iy+0]*g0[iz+0]; +s[1] = + g0[ix+0]*g1[iy+0]*g0[iz+0]; +s[2] = + g0[ix+0]*g0[iy+0]*g1[iz+0]; +if (gout_empty) { +gout[n*3+0] = + s[0]; +gout[n*3+1] = + s[1]; +gout[n*3+2] = + s[2]; +} else { +gout[n*3+0] += + s[0]; +gout[n*3+1] += + s[1]; +gout[n*3+2] += + s[2]; +}}} +void int1e_r_origj_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { +FINT ng[] = {0, 1, 0, 0, 1, 1, 1, 3}; +CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); +} +CACHE_SIZE_T int1e_r_origj_cart(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { +FINT ng[] = {0, 1, 0, 0, 1, 1, 1, 3}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_r_origj; +return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 0); +} +CACHE_SIZE_T int1e_r_origj_sph(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { +FINT ng[] = {0, 1, 0, 0, 1, 1, 1, 3}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_r_origj; +return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 0); +} +CACHE_SIZE_T int1e_r_origj_spinor(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { +FINT ng[] = {0, 1, 0, 0, 1, 1, 1, 3}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_r_origj; +return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 0); +} +ALL_CINT1E(int1e_r_origj) +ALL_CINT1E_FORTRAN_(int1e_r_origj) + +void CINTgout1e_int1e_rr_origj(dtype *gout, dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +FINT nf = envs->nf; +FINT ix, iy, iz, n; +dtype *g0 = g; +dtype *g1 = g0 + envs->g_size * 3; +dtype *g2 = g1 + envs->g_size * 3; +dtype *g3 = g2 + envs->g_size * 3; +dtype s[9]; +G1E_R_J(g1, g0, envs->i_l+0, envs->j_l+0, 0); +G1E_R_J(g2, g0, envs->i_l+0, envs->j_l+1, 0); +G1E_R_J(g3, g2, envs->i_l+0, envs->j_l+0, 0); +for (n = 0; n < nf; n++) { +ix = idx[0+n*3]; +iy = idx[1+n*3]; +iz = idx[2+n*3]; +s[0] = + g3[ix+0]*g0[iy+0]*g0[iz+0]; +s[1] = + g2[ix+0]*g1[iy+0]*g0[iz+0]; +s[2] = + g2[ix+0]*g0[iy+0]*g1[iz+0]; +s[3] = + g1[ix+0]*g2[iy+0]*g0[iz+0]; +s[4] = + g0[ix+0]*g3[iy+0]*g0[iz+0]; +s[5] = + g0[ix+0]*g2[iy+0]*g1[iz+0]; +s[6] = + g1[ix+0]*g0[iy+0]*g2[iz+0]; +s[7] = + g0[ix+0]*g1[iy+0]*g2[iz+0]; +s[8] = + g0[ix+0]*g0[iy+0]*g3[iz+0]; +if (gout_empty) { +gout[n*9+0] = + s[0]; +gout[n*9+1] = + s[1]; +gout[n*9+2] = + s[2]; +gout[n*9+3] = + s[3]; +gout[n*9+4] = + s[4]; +gout[n*9+5] = + s[5]; +gout[n*9+6] = + s[6]; +gout[n*9+7] = + s[7]; +gout[n*9+8] = + s[8]; +} else { +gout[n*9+0] += + s[0]; +gout[n*9+1] += + s[1]; +gout[n*9+2] += + s[2]; +gout[n*9+3] += + s[3]; +gout[n*9+4] += + s[4]; +gout[n*9+5] += + s[5]; +gout[n*9+6] += + s[6]; +gout[n*9+7] += + s[7]; +gout[n*9+8] += + s[8]; +}}} +void int1e_rr_origj_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { +FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 9}; +CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); +} +CACHE_SIZE_T int1e_rr_origj_cart(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { +FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 9}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_rr_origj; +return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 0); +} +CACHE_SIZE_T int1e_rr_origj_sph(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { +FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 9}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_rr_origj; +return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 0); +} +CACHE_SIZE_T int1e_rr_origj_spinor(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { +FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 9}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_rr_origj; +return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 0); +} +ALL_CINT1E(int1e_rr_origj) +ALL_CINT1E_FORTRAN_(int1e_rr_origj) + +void CINTgout1e_int1e_r2_origj(dtype *gout, dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +FINT nf = envs->nf; +FINT ix, iy, iz, n; +dtype *g0 = g; +dtype *g1 = g0 + envs->g_size * 3; +dtype *g2 = g1 + envs->g_size * 3; +dtype *g3 = g2 + envs->g_size * 3; +dtype s[9]; +G1E_R_J(g1, g0, envs->i_l+0, envs->j_l+0, 0); +G1E_R_J(g2, g0, envs->i_l+0, envs->j_l+1, 0); +G1E_R_J(g3, g2, envs->i_l+0, envs->j_l+0, 0); +for (n = 0; n < nf; n++) { +ix = idx[0+n*3]; +iy = idx[1+n*3]; +iz = idx[2+n*3]; +s[0] = + g3[ix+0]*g0[iy+0]*g0[iz+0]; +s[1] = + g2[ix+0]*g1[iy+0]*g0[iz+0]; +s[2] = + g2[ix+0]*g0[iy+0]*g1[iz+0]; +s[3] = + g1[ix+0]*g2[iy+0]*g0[iz+0]; +s[4] = + g0[ix+0]*g3[iy+0]*g0[iz+0]; +s[5] = + g0[ix+0]*g2[iy+0]*g1[iz+0]; +s[6] = + g1[ix+0]*g0[iy+0]*g2[iz+0]; +s[7] = + g0[ix+0]*g1[iy+0]*g2[iz+0]; +s[8] = + g0[ix+0]*g0[iy+0]*g3[iz+0]; +if (gout_empty) { +gout[n*1+0] = + s[0] + s[4] + s[8]; +} else { +gout[n*1+0] += + s[0] + s[4] + s[8]; +}}} +void int1e_r2_origj_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { +FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 1}; +CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); +} +CACHE_SIZE_T int1e_r2_origj_cart(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { +FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 1}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_r2_origj; +return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 0); +} +CACHE_SIZE_T int1e_r2_origj_sph(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { +FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 1}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_r2_origj; +return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 0); +} +CACHE_SIZE_T int1e_r2_origj_spinor(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { +FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 1}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_r2_origj; +return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 0); +} +ALL_CINT1E(int1e_r2_origj) +ALL_CINT1E_FORTRAN_(int1e_r2_origj) + +void CINTgout1e_int1e_r4_origj(dtype *gout, dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +FINT nf = envs->nf; +FINT ix, iy, iz, n; +dtype *g0 = g; +dtype *g1 = g0 + envs->g_size * 3; +dtype *g2 = g1 + envs->g_size * 3; +dtype *g3 = g2 + envs->g_size * 3; +dtype *g4 = g3 + envs->g_size * 3; +dtype *g5 = g4 + envs->g_size * 3; +dtype *g6 = g5 + envs->g_size * 3; +dtype *g7 = g6 + envs->g_size * 3; +dtype *g8 = g7 + envs->g_size * 3; +dtype *g9 = g8 + envs->g_size * 3; +dtype *g10 = g9 + envs->g_size * 3; +dtype *g11 = g10 + envs->g_size * 3; +dtype *g12 = g11 + envs->g_size * 3; +dtype *g13 = g12 + envs->g_size * 3; +dtype *g14 = g13 + envs->g_size * 3; +dtype *g15 = g14 + envs->g_size * 3; +dtype s[81]; +G1E_R_J(g1, g0, envs->i_l+0, envs->j_l+0, 0); +G1E_R_J(g2, g0, envs->i_l+0, envs->j_l+1, 0); +G1E_R_J(g3, g2, envs->i_l+0, envs->j_l+0, 0); +G1E_R_J(g4, g0, envs->i_l+0, envs->j_l+2, 0); +G1E_R_J(g5, g4, envs->i_l+0, envs->j_l+0, 0); +G1E_R_J(g6, g4, envs->i_l+0, envs->j_l+1, 0); +G1E_R_J(g7, g6, envs->i_l+0, envs->j_l+0, 0); +G1E_R_J(g8, g0, envs->i_l+0, envs->j_l+3, 0); +G1E_R_J(g9, g8, envs->i_l+0, envs->j_l+0, 0); +G1E_R_J(g10, g8, envs->i_l+0, envs->j_l+1, 0); +G1E_R_J(g11, g10, envs->i_l+0, envs->j_l+0, 0); +G1E_R_J(g12, g8, envs->i_l+0, envs->j_l+2, 0); +G1E_R_J(g13, g12, envs->i_l+0, envs->j_l+0, 0); +G1E_R_J(g14, g12, envs->i_l+0, envs->j_l+1, 0); +G1E_R_J(g15, g14, envs->i_l+0, envs->j_l+0, 0); +for (n = 0; n < nf; n++) { +ix = idx[0+n*3]; +iy = idx[1+n*3]; +iz = idx[2+n*3]; +s[0] = + g15[ix+0]*g0[iy+0]*g0[iz+0]; +s[1] = + g14[ix+0]*g1[iy+0]*g0[iz+0]; +s[2] = + g14[ix+0]*g0[iy+0]*g1[iz+0]; +s[3] = + g13[ix+0]*g2[iy+0]*g0[iz+0]; +s[4] = + g12[ix+0]*g3[iy+0]*g0[iz+0]; +s[5] = + g12[ix+0]*g2[iy+0]*g1[iz+0]; +s[6] = + g13[ix+0]*g0[iy+0]*g2[iz+0]; +s[7] = + g12[ix+0]*g1[iy+0]*g2[iz+0]; +s[8] = + g12[ix+0]*g0[iy+0]*g3[iz+0]; +s[9] = + g11[ix+0]*g4[iy+0]*g0[iz+0]; +s[10] = + g10[ix+0]*g5[iy+0]*g0[iz+0]; +s[11] = + g10[ix+0]*g4[iy+0]*g1[iz+0]; +s[12] = + g9[ix+0]*g6[iy+0]*g0[iz+0]; +s[13] = + g8[ix+0]*g7[iy+0]*g0[iz+0]; +s[14] = + g8[ix+0]*g6[iy+0]*g1[iz+0]; +s[15] = + g9[ix+0]*g4[iy+0]*g2[iz+0]; +s[16] = + g8[ix+0]*g5[iy+0]*g2[iz+0]; +s[17] = + g8[ix+0]*g4[iy+0]*g3[iz+0]; +s[18] = + g11[ix+0]*g0[iy+0]*g4[iz+0]; +s[19] = + g10[ix+0]*g1[iy+0]*g4[iz+0]; +s[20] = + g10[ix+0]*g0[iy+0]*g5[iz+0]; +s[21] = + g9[ix+0]*g2[iy+0]*g4[iz+0]; +s[22] = + g8[ix+0]*g3[iy+0]*g4[iz+0]; +s[23] = + g8[ix+0]*g2[iy+0]*g5[iz+0]; +s[24] = + g9[ix+0]*g0[iy+0]*g6[iz+0]; +s[25] = + g8[ix+0]*g1[iy+0]*g6[iz+0]; +s[26] = + g8[ix+0]*g0[iy+0]*g7[iz+0]; +s[27] = + g7[ix+0]*g8[iy+0]*g0[iz+0]; +s[28] = + g6[ix+0]*g9[iy+0]*g0[iz+0]; +s[29] = + g6[ix+0]*g8[iy+0]*g1[iz+0]; +s[30] = + g5[ix+0]*g10[iy+0]*g0[iz+0]; +s[31] = + g4[ix+0]*g11[iy+0]*g0[iz+0]; +s[32] = + g4[ix+0]*g10[iy+0]*g1[iz+0]; +s[33] = + g5[ix+0]*g8[iy+0]*g2[iz+0]; +s[34] = + g4[ix+0]*g9[iy+0]*g2[iz+0]; +s[35] = + g4[ix+0]*g8[iy+0]*g3[iz+0]; +s[36] = + g3[ix+0]*g12[iy+0]*g0[iz+0]; +s[37] = + g2[ix+0]*g13[iy+0]*g0[iz+0]; +s[38] = + g2[ix+0]*g12[iy+0]*g1[iz+0]; +s[39] = + g1[ix+0]*g14[iy+0]*g0[iz+0]; +s[40] = + g0[ix+0]*g15[iy+0]*g0[iz+0]; +s[41] = + g0[ix+0]*g14[iy+0]*g1[iz+0]; +s[42] = + g1[ix+0]*g12[iy+0]*g2[iz+0]; +s[43] = + g0[ix+0]*g13[iy+0]*g2[iz+0]; +s[44] = + g0[ix+0]*g12[iy+0]*g3[iz+0]; +s[45] = + g3[ix+0]*g8[iy+0]*g4[iz+0]; +s[46] = + g2[ix+0]*g9[iy+0]*g4[iz+0]; +s[47] = + g2[ix+0]*g8[iy+0]*g5[iz+0]; +s[48] = + g1[ix+0]*g10[iy+0]*g4[iz+0]; +s[49] = + g0[ix+0]*g11[iy+0]*g4[iz+0]; +s[50] = + g0[ix+0]*g10[iy+0]*g5[iz+0]; +s[51] = + g1[ix+0]*g8[iy+0]*g6[iz+0]; +s[52] = + g0[ix+0]*g9[iy+0]*g6[iz+0]; +s[53] = + g0[ix+0]*g8[iy+0]*g7[iz+0]; +s[54] = + g7[ix+0]*g0[iy+0]*g8[iz+0]; +s[55] = + g6[ix+0]*g1[iy+0]*g8[iz+0]; +s[56] = + g6[ix+0]*g0[iy+0]*g9[iz+0]; +s[57] = + g5[ix+0]*g2[iy+0]*g8[iz+0]; +s[58] = + g4[ix+0]*g3[iy+0]*g8[iz+0]; +s[59] = + g4[ix+0]*g2[iy+0]*g9[iz+0]; +s[60] = + g5[ix+0]*g0[iy+0]*g10[iz+0]; +s[61] = + g4[ix+0]*g1[iy+0]*g10[iz+0]; +s[62] = + g4[ix+0]*g0[iy+0]*g11[iz+0]; +s[63] = + g3[ix+0]*g4[iy+0]*g8[iz+0]; +s[64] = + g2[ix+0]*g5[iy+0]*g8[iz+0]; +s[65] = + g2[ix+0]*g4[iy+0]*g9[iz+0]; +s[66] = + g1[ix+0]*g6[iy+0]*g8[iz+0]; +s[67] = + g0[ix+0]*g7[iy+0]*g8[iz+0]; +s[68] = + g0[ix+0]*g6[iy+0]*g9[iz+0]; +s[69] = + g1[ix+0]*g4[iy+0]*g10[iz+0]; +s[70] = + g0[ix+0]*g5[iy+0]*g10[iz+0]; +s[71] = + g0[ix+0]*g4[iy+0]*g11[iz+0]; +s[72] = + g3[ix+0]*g0[iy+0]*g12[iz+0]; +s[73] = + g2[ix+0]*g1[iy+0]*g12[iz+0]; +s[74] = + g2[ix+0]*g0[iy+0]*g13[iz+0]; +s[75] = + g1[ix+0]*g2[iy+0]*g12[iz+0]; +s[76] = + g0[ix+0]*g3[iy+0]*g12[iz+0]; +s[77] = + g0[ix+0]*g2[iy+0]*g13[iz+0]; +s[78] = + g1[ix+0]*g0[iy+0]*g14[iz+0]; +s[79] = + g0[ix+0]*g1[iy+0]*g14[iz+0]; +s[80] = + g0[ix+0]*g0[iy+0]*g15[iz+0]; +if (gout_empty) { +gout[n*1+0] = + s[0] + 2*s[4] + 2*s[8] + s[40] + 2*s[44] + s[80]; +} else { +gout[n*1+0] += + s[0] + 2*s[4] + 2*s[8] + s[40] + 2*s[44] + s[80]; +}}} +void int1e_r4_origj_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { +FINT ng[] = {0, 4, 0, 0, 4, 1, 1, 1}; +CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); +} +CACHE_SIZE_T int1e_r4_origj_cart(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { +FINT ng[] = {0, 4, 0, 0, 4, 1, 1, 1}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_r4_origj; +return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 0); +} +CACHE_SIZE_T int1e_r4_origj_sph(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { +FINT ng[] = {0, 4, 0, 0, 4, 1, 1, 1}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_r4_origj; +return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 0); +} +CACHE_SIZE_T int1e_r4_origj_spinor(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { +FINT ng[] = {0, 4, 0, 0, 4, 1, 1, 1}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_r4_origj; +return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 0); +} +ALL_CINT1E(int1e_r4_origj) +ALL_CINT1E_FORTRAN_(int1e_r4_origj) + +void CINTgout1e_int1e_p4(dtype *gout, dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +FINT nf = envs->nf; +FINT ix, iy, iz, n; +dtype *g0 = g; +dtype *g1 = g0 + envs->g_size * 3; +dtype *g2 = g1 + envs->g_size * 3; +dtype *g3 = g2 + envs->g_size * 3; +dtype *g4 = g3 + envs->g_size * 3; +dtype *g5 = g4 + envs->g_size * 3; +dtype *g6 = g5 + envs->g_size * 3; +dtype *g7 = g6 + envs->g_size * 3; +dtype *g8 = g7 + envs->g_size * 3; +dtype *g9 = g8 + envs->g_size * 3; +dtype *g10 = g9 + envs->g_size * 3; +dtype *g11 = g10 + envs->g_size * 3; +dtype *g12 = g11 + envs->g_size * 3; +dtype *g13 = g12 + envs->g_size * 3; +dtype *g14 = g13 + envs->g_size * 3; +dtype *g15 = g14 + envs->g_size * 3; +dtype s[81]; +G1E_D_J(g1, g0, envs->i_l+2, envs->j_l+0, 0); +G1E_D_J(g2, g0, envs->i_l+2, envs->j_l+1, 0); +G1E_D_J(g3, g2, envs->i_l+2, envs->j_l+0, 0); +G1E_D_I(g4, g0, envs->i_l+1, envs->j_l, 0); +G1E_D_I(g5, g1, envs->i_l+1, envs->j_l, 0); +G1E_D_I(g6, g2, envs->i_l+1, envs->j_l, 0); +G1E_D_I(g7, g3, envs->i_l+1, envs->j_l, 0); +G1E_D_I(g8, g0, envs->i_l+0, envs->j_l, 0); +G1E_D_I(g9, g1, envs->i_l+0, envs->j_l, 0); +G1E_D_I(g10, g2, envs->i_l+0, envs->j_l, 0); +G1E_D_I(g11, g3, envs->i_l+0, envs->j_l, 0); +G1E_D_I(g12, g4, envs->i_l+0, envs->j_l, 0); +G1E_D_I(g13, g5, envs->i_l+0, envs->j_l, 0); +G1E_D_I(g14, g6, envs->i_l+0, envs->j_l, 0); +G1E_D_I(g15, g7, envs->i_l+0, envs->j_l, 0); +for (n = 0; n < nf; n++) { +ix = idx[0+n*3]; +iy = idx[1+n*3]; +iz = idx[2+n*3]; +s[0] = + g15[ix+0]*g0[iy+0]*g0[iz+0]; +s[1] = + g14[ix+0]*g1[iy+0]*g0[iz+0]; +s[2] = + g14[ix+0]*g0[iy+0]*g1[iz+0]; +s[3] = + g13[ix+0]*g2[iy+0]*g0[iz+0]; +s[4] = + g12[ix+0]*g3[iy+0]*g0[iz+0]; +s[5] = + g12[ix+0]*g2[iy+0]*g1[iz+0]; +s[6] = + g13[ix+0]*g0[iy+0]*g2[iz+0]; +s[7] = + g12[ix+0]*g1[iy+0]*g2[iz+0]; +s[8] = + g12[ix+0]*g0[iy+0]*g3[iz+0]; +s[9] = + g11[ix+0]*g4[iy+0]*g0[iz+0]; +s[10] = + g10[ix+0]*g5[iy+0]*g0[iz+0]; +s[11] = + g10[ix+0]*g4[iy+0]*g1[iz+0]; +s[12] = + g9[ix+0]*g6[iy+0]*g0[iz+0]; +s[13] = + g8[ix+0]*g7[iy+0]*g0[iz+0]; +s[14] = + g8[ix+0]*g6[iy+0]*g1[iz+0]; +s[15] = + g9[ix+0]*g4[iy+0]*g2[iz+0]; +s[16] = + g8[ix+0]*g5[iy+0]*g2[iz+0]; +s[17] = + g8[ix+0]*g4[iy+0]*g3[iz+0]; +s[18] = + g11[ix+0]*g0[iy+0]*g4[iz+0]; +s[19] = + g10[ix+0]*g1[iy+0]*g4[iz+0]; +s[20] = + g10[ix+0]*g0[iy+0]*g5[iz+0]; +s[21] = + g9[ix+0]*g2[iy+0]*g4[iz+0]; +s[22] = + g8[ix+0]*g3[iy+0]*g4[iz+0]; +s[23] = + g8[ix+0]*g2[iy+0]*g5[iz+0]; +s[24] = + g9[ix+0]*g0[iy+0]*g6[iz+0]; +s[25] = + g8[ix+0]*g1[iy+0]*g6[iz+0]; +s[26] = + g8[ix+0]*g0[iy+0]*g7[iz+0]; +s[27] = + g7[ix+0]*g8[iy+0]*g0[iz+0]; +s[28] = + g6[ix+0]*g9[iy+0]*g0[iz+0]; +s[29] = + g6[ix+0]*g8[iy+0]*g1[iz+0]; +s[30] = + g5[ix+0]*g10[iy+0]*g0[iz+0]; +s[31] = + g4[ix+0]*g11[iy+0]*g0[iz+0]; +s[32] = + g4[ix+0]*g10[iy+0]*g1[iz+0]; +s[33] = + g5[ix+0]*g8[iy+0]*g2[iz+0]; +s[34] = + g4[ix+0]*g9[iy+0]*g2[iz+0]; +s[35] = + g4[ix+0]*g8[iy+0]*g3[iz+0]; +s[36] = + g3[ix+0]*g12[iy+0]*g0[iz+0]; +s[37] = + g2[ix+0]*g13[iy+0]*g0[iz+0]; +s[38] = + g2[ix+0]*g12[iy+0]*g1[iz+0]; +s[39] = + g1[ix+0]*g14[iy+0]*g0[iz+0]; +s[40] = + g0[ix+0]*g15[iy+0]*g0[iz+0]; +s[41] = + g0[ix+0]*g14[iy+0]*g1[iz+0]; +s[42] = + g1[ix+0]*g12[iy+0]*g2[iz+0]; +s[43] = + g0[ix+0]*g13[iy+0]*g2[iz+0]; +s[44] = + g0[ix+0]*g12[iy+0]*g3[iz+0]; +s[45] = + g3[ix+0]*g8[iy+0]*g4[iz+0]; +s[46] = + g2[ix+0]*g9[iy+0]*g4[iz+0]; +s[47] = + g2[ix+0]*g8[iy+0]*g5[iz+0]; +s[48] = + g1[ix+0]*g10[iy+0]*g4[iz+0]; +s[49] = + g0[ix+0]*g11[iy+0]*g4[iz+0]; +s[50] = + g0[ix+0]*g10[iy+0]*g5[iz+0]; +s[51] = + g1[ix+0]*g8[iy+0]*g6[iz+0]; +s[52] = + g0[ix+0]*g9[iy+0]*g6[iz+0]; +s[53] = + g0[ix+0]*g8[iy+0]*g7[iz+0]; +s[54] = + g7[ix+0]*g0[iy+0]*g8[iz+0]; +s[55] = + g6[ix+0]*g1[iy+0]*g8[iz+0]; +s[56] = + g6[ix+0]*g0[iy+0]*g9[iz+0]; +s[57] = + g5[ix+0]*g2[iy+0]*g8[iz+0]; +s[58] = + g4[ix+0]*g3[iy+0]*g8[iz+0]; +s[59] = + g4[ix+0]*g2[iy+0]*g9[iz+0]; +s[60] = + g5[ix+0]*g0[iy+0]*g10[iz+0]; +s[61] = + g4[ix+0]*g1[iy+0]*g10[iz+0]; +s[62] = + g4[ix+0]*g0[iy+0]*g11[iz+0]; +s[63] = + g3[ix+0]*g4[iy+0]*g8[iz+0]; +s[64] = + g2[ix+0]*g5[iy+0]*g8[iz+0]; +s[65] = + g2[ix+0]*g4[iy+0]*g9[iz+0]; +s[66] = + g1[ix+0]*g6[iy+0]*g8[iz+0]; +s[67] = + g0[ix+0]*g7[iy+0]*g8[iz+0]; +s[68] = + g0[ix+0]*g6[iy+0]*g9[iz+0]; +s[69] = + g1[ix+0]*g4[iy+0]*g10[iz+0]; +s[70] = + g0[ix+0]*g5[iy+0]*g10[iz+0]; +s[71] = + g0[ix+0]*g4[iy+0]*g11[iz+0]; +s[72] = + g3[ix+0]*g0[iy+0]*g12[iz+0]; +s[73] = + g2[ix+0]*g1[iy+0]*g12[iz+0]; +s[74] = + g2[ix+0]*g0[iy+0]*g13[iz+0]; +s[75] = + g1[ix+0]*g2[iy+0]*g12[iz+0]; +s[76] = + g0[ix+0]*g3[iy+0]*g12[iz+0]; +s[77] = + g0[ix+0]*g2[iy+0]*g13[iz+0]; +s[78] = + g1[ix+0]*g0[iy+0]*g14[iz+0]; +s[79] = + g0[ix+0]*g1[iy+0]*g14[iz+0]; +s[80] = + g0[ix+0]*g0[iy+0]*g15[iz+0]; +if (gout_empty) { +gout[n*1+0] = + s[0] + 2*s[4] + 2*s[8] + s[40] + 2*s[44] + s[80]; +} else { +gout[n*1+0] += + s[0] + 2*s[4] + 2*s[8] + s[40] + 2*s[44] + s[80]; +}}} +void int1e_p4_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { +FINT ng[] = {2, 2, 0, 0, 4, 1, 1, 1}; +CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); +} +CACHE_SIZE_T int1e_p4_cart(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { +FINT ng[] = {2, 2, 0, 0, 4, 1, 1, 1}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_p4; +return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 0); +} +CACHE_SIZE_T int1e_p4_sph(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { +FINT ng[] = {2, 2, 0, 0, 4, 1, 1, 1}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_p4; +return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 0); +} +CACHE_SIZE_T int1e_p4_spinor(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { +FINT ng[] = {2, 2, 0, 0, 4, 1, 1, 1}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_p4; +return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 0); +} +ALL_CINT1E(int1e_p4) +ALL_CINT1E_FORTRAN_(int1e_p4) + +void CINTgout1e_int1e_prinvp(dtype *gout, dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +FINT nf = envs->nf; +FINT nrys_roots = envs->nrys_roots; +FINT ix, iy, iz, n, i; +dtype *g0 = g; +dtype *g1 = g0 + envs->g_size * 3; +dtype *g2 = g1 + envs->g_size * 3; +dtype *g3 = g2 + envs->g_size * 3; +G2E_D_J(g1, g0, envs->i_l+1, envs->j_l+0, 0, 0); +G2E_D_I(g2, g0, envs->i_l+0, envs->j_l, 0, 0); +G2E_D_I(g3, g1, envs->i_l+0, envs->j_l, 0, 0); +dtype s[9]; +for (n = 0; n < nf; n++) { +ix = idx[0+n*3]; +iy = idx[1+n*3]; +iz = idx[2+n*3]; +for (i = 0; i < 9; i++) { s[i] = 0; } +for (i = 0; i < nrys_roots; i++) { +s[0] += g3[ix+i] * g0[iy+i] * g0[iz+i]; +s[1] += g2[ix+i] * g1[iy+i] * g0[iz+i]; +s[2] += g2[ix+i] * g0[iy+i] * g1[iz+i]; +s[3] += g1[ix+i] * g2[iy+i] * g0[iz+i]; +s[4] += g0[ix+i] * g3[iy+i] * g0[iz+i]; +s[5] += g0[ix+i] * g2[iy+i] * g1[iz+i]; +s[6] += g1[ix+i] * g0[iy+i] * g2[iz+i]; +s[7] += g0[ix+i] * g1[iy+i] * g2[iz+i]; +s[8] += g0[ix+i] * g0[iy+i] * g3[iz+i]; +} +if (gout_empty) { +gout[n*1+0] = + s[0] + s[4] + s[8]; +} else { +gout[n*1+0] += + s[0] + s[4] + s[8]; +}}} +void int1e_prinvp_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { +FINT ng[] = {1, 1, 0, 0, 2, 1, 0, 1}; +CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); +} +CACHE_SIZE_T int1e_prinvp_cart(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { +FINT ng[] = {1, 1, 0, 0, 2, 1, 0, 1}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_prinvp; +return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 1); +} +CACHE_SIZE_T int1e_prinvp_sph(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { +FINT ng[] = {1, 1, 0, 0, 2, 1, 0, 1}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_prinvp; +return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 1); +} +CACHE_SIZE_T int1e_prinvp_spinor(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { +FINT ng[] = {1, 1, 0, 0, 2, 1, 0, 1}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_prinvp; +return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 1); +} +ALL_CINT1E(int1e_prinvp) +ALL_CINT1E_FORTRAN_(int1e_prinvp) + +void CINTgout1e_int1e_prinvxp(dtype *gout, dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +FINT nf = envs->nf; +FINT nrys_roots = envs->nrys_roots; +FINT ix, iy, iz, n, i; +dtype *g0 = g; +dtype *g1 = g0 + envs->g_size * 3; +dtype *g2 = g1 + envs->g_size * 3; +dtype *g3 = g2 + envs->g_size * 3; +G2E_D_J(g1, g0, envs->i_l+1, envs->j_l+0, 0, 0); +G2E_D_I(g2, g0, envs->i_l+0, envs->j_l, 0, 0); +G2E_D_I(g3, g1, envs->i_l+0, envs->j_l, 0, 0); +dtype s[9]; +for (n = 0; n < nf; n++) { +ix = idx[0+n*3]; +iy = idx[1+n*3]; +iz = idx[2+n*3]; +for (i = 0; i < 9; i++) { s[i] = 0; } +for (i = 0; i < nrys_roots; i++) { +s[0] += g3[ix+i] * g0[iy+i] * g0[iz+i]; +s[1] += g2[ix+i] * g1[iy+i] * g0[iz+i]; +s[2] += g2[ix+i] * g0[iy+i] * g1[iz+i]; +s[3] += g1[ix+i] * g2[iy+i] * g0[iz+i]; +s[4] += g0[ix+i] * g3[iy+i] * g0[iz+i]; +s[5] += g0[ix+i] * g2[iy+i] * g1[iz+i]; +s[6] += g1[ix+i] * g0[iy+i] * g2[iz+i]; +s[7] += g0[ix+i] * g1[iy+i] * g2[iz+i]; +s[8] += g0[ix+i] * g0[iy+i] * g3[iz+i]; +} +if (gout_empty) { +gout[n*3+0] = + s[5] - s[7]; +gout[n*3+1] = + s[6] - s[2]; +gout[n*3+2] = + s[1] - s[3]; +} else { +gout[n*3+0] += + s[5] - s[7]; +gout[n*3+1] += + s[6] - s[2]; +gout[n*3+2] += + s[1] - s[3]; +}}} +void int1e_prinvxp_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { +FINT ng[] = {1, 1, 0, 0, 2, 1, 0, 3}; +CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); +} +CACHE_SIZE_T int1e_prinvxp_cart(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { +FINT ng[] = {1, 1, 0, 0, 2, 1, 0, 3}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_prinvxp; +return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 1); +} +CACHE_SIZE_T int1e_prinvxp_sph(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { +FINT ng[] = {1, 1, 0, 0, 2, 1, 0, 3}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_prinvxp; +return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 1); +} +CACHE_SIZE_T int1e_prinvxp_spinor(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { +FINT ng[] = {1, 1, 0, 0, 2, 1, 0, 3}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_prinvxp; +return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 1); +} +ALL_CINT1E(int1e_prinvxp) +ALL_CINT1E_FORTRAN_(int1e_prinvxp) + +void CINTgout1e_int1e_pnucxp(dtype *gout, dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +FINT nf = envs->nf; +FINT nrys_roots = envs->nrys_roots; +FINT ix, iy, iz, n, i; +dtype *g0 = g; +dtype *g1 = g0 + envs->g_size * 3; +dtype *g2 = g1 + envs->g_size * 3; +dtype *g3 = g2 + envs->g_size * 3; +G2E_D_J(g1, g0, envs->i_l+1, envs->j_l+0, 0, 0); +G2E_D_I(g2, g0, envs->i_l+0, envs->j_l, 0, 0); +G2E_D_I(g3, g1, envs->i_l+0, envs->j_l, 0, 0); +dtype s[9]; +for (n = 0; n < nf; n++) { +ix = idx[0+n*3]; +iy = idx[1+n*3]; +iz = idx[2+n*3]; +for (i = 0; i < 9; i++) { s[i] = 0; } +for (i = 0; i < nrys_roots; i++) { +s[0] += g3[ix+i] * g0[iy+i] * g0[iz+i]; +s[1] += g2[ix+i] * g1[iy+i] * g0[iz+i]; +s[2] += g2[ix+i] * g0[iy+i] * g1[iz+i]; +s[3] += g1[ix+i] * g2[iy+i] * g0[iz+i]; +s[4] += g0[ix+i] * g3[iy+i] * g0[iz+i]; +s[5] += g0[ix+i] * g2[iy+i] * g1[iz+i]; +s[6] += g1[ix+i] * g0[iy+i] * g2[iz+i]; +s[7] += g0[ix+i] * g1[iy+i] * g2[iz+i]; +s[8] += g0[ix+i] * g0[iy+i] * g3[iz+i]; +} +if (gout_empty) { +gout[n*3+0] = + s[5] - s[7]; +gout[n*3+1] = + s[6] - s[2]; +gout[n*3+2] = + s[1] - s[3]; +} else { +gout[n*3+0] += + s[5] - s[7]; +gout[n*3+1] += + s[6] - s[2]; +gout[n*3+2] += + s[1] - s[3]; +}}} +void int1e_pnucxp_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { +FINT ng[] = {1, 1, 0, 0, 2, 1, 0, 3}; +CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); +} +CACHE_SIZE_T int1e_pnucxp_cart(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { +FINT ng[] = {1, 1, 0, 0, 2, 1, 0, 3}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_pnucxp; +return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 2); +} +CACHE_SIZE_T int1e_pnucxp_sph(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { +FINT ng[] = {1, 1, 0, 0, 2, 1, 0, 3}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_pnucxp; +return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 2); +} +CACHE_SIZE_T int1e_pnucxp_spinor(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { +FINT ng[] = {1, 1, 0, 0, 2, 1, 0, 3}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_pnucxp; +return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 2); +} +ALL_CINT1E(int1e_pnucxp) +ALL_CINT1E_FORTRAN_(int1e_pnucxp) + +void CINTgout1e_int1e_irp(dtype *gout, dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +FINT nf = envs->nf; +FINT ix, iy, iz, n; +dtype *g0 = g; +dtype *g1 = g0 + envs->g_size * 3; +dtype *g2 = g1 + envs->g_size * 3; +dtype *g3 = g2 + envs->g_size * 3; +dtype drj[3]; +drj[0] = envs->rj[0] - envs->env[PTR_COMMON_ORIG+0]; +drj[1] = envs->rj[1] - envs->env[PTR_COMMON_ORIG+1]; +drj[2] = envs->rj[2] - envs->env[PTR_COMMON_ORIG+2]; +dtype s[9]; +G1E_D_J(g1, g0, envs->i_l+0, envs->j_l+0, 0); +G1E_RCJ(g2, g0, envs->i_l+0, envs->j_l+1, 0); +G1E_D_J(g3, g2, envs->i_l+0, envs->j_l+0, 0); +for (n = 0; n < nf; n++) { +ix = idx[0+n*3]; +iy = idx[1+n*3]; +iz = idx[2+n*3]; +s[0] = + g3[ix+0]*g0[iy+0]*g0[iz+0]; +s[1] = + g2[ix+0]*g1[iy+0]*g0[iz+0]; +s[2] = + g2[ix+0]*g0[iy+0]*g1[iz+0]; +s[3] = + g1[ix+0]*g2[iy+0]*g0[iz+0]; +s[4] = + g0[ix+0]*g3[iy+0]*g0[iz+0]; +s[5] = + g0[ix+0]*g2[iy+0]*g1[iz+0]; +s[6] = + g1[ix+0]*g0[iy+0]*g2[iz+0]; +s[7] = + g0[ix+0]*g1[iy+0]*g2[iz+0]; +s[8] = + g0[ix+0]*g0[iy+0]*g3[iz+0]; +if (gout_empty) { +gout[n*9+0] = + s[0]; +gout[n*9+1] = + s[1]; +gout[n*9+2] = + s[2]; +gout[n*9+3] = + s[3]; +gout[n*9+4] = + s[4]; +gout[n*9+5] = + s[5]; +gout[n*9+6] = + s[6]; +gout[n*9+7] = + s[7]; +gout[n*9+8] = + s[8]; +} else { +gout[n*9+0] += + s[0]; +gout[n*9+1] += + s[1]; +gout[n*9+2] += + s[2]; +gout[n*9+3] += + s[3]; +gout[n*9+4] += + s[4]; +gout[n*9+5] += + s[5]; +gout[n*9+6] += + s[6]; +gout[n*9+7] += + s[7]; +gout[n*9+8] += + s[8]; +}}} +void int1e_irp_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { +FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 9}; +CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); +} +CACHE_SIZE_T int1e_irp_cart(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { +FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 9}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_irp; +return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 0); +} +CACHE_SIZE_T int1e_irp_sph(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { +FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 9}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_irp; +return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 0); +} +CACHE_SIZE_T int1e_irp_spinor(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { +FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 9}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_irp; +return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 0); +} +ALL_CINT1E(int1e_irp) +ALL_CINT1E_FORTRAN_(int1e_irp) + +void CINTgout1e_int1e_irrp(dtype *gout, dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +FINT nf = envs->nf; +FINT ix, iy, iz, n; +dtype *g0 = g; +dtype *g1 = g0 + envs->g_size * 3; +dtype *g2 = g1 + envs->g_size * 3; +dtype *g3 = g2 + envs->g_size * 3; +dtype *g4 = g3 + envs->g_size * 3; +dtype *g5 = g4 + envs->g_size * 3; +dtype *g6 = g5 + envs->g_size * 3; +dtype *g7 = g6 + envs->g_size * 3; +dtype drj[3]; +drj[0] = envs->rj[0] - envs->env[PTR_COMMON_ORIG+0]; +drj[1] = envs->rj[1] - envs->env[PTR_COMMON_ORIG+1]; +drj[2] = envs->rj[2] - envs->env[PTR_COMMON_ORIG+2]; +dtype s[27]; +G1E_D_J(g1, g0, envs->i_l+0, envs->j_l+0, 0); +G1E_RCJ(g2, g0, envs->i_l+0, envs->j_l+1, 0); +G1E_D_J(g3, g2, envs->i_l+0, envs->j_l+0, 0); +G1E_RCJ(g4, g0, envs->i_l+0, envs->j_l+2, 0); +G1E_D_J(g5, g4, envs->i_l+0, envs->j_l+0, 0); +G1E_RCJ(g6, g4, envs->i_l+0, envs->j_l+1, 0); +G1E_D_J(g7, g6, envs->i_l+0, envs->j_l+0, 0); +for (n = 0; n < nf; n++) { +ix = idx[0+n*3]; +iy = idx[1+n*3]; +iz = idx[2+n*3]; +s[0] = + g7[ix+0]*g0[iy+0]*g0[iz+0]; +s[1] = + g6[ix+0]*g1[iy+0]*g0[iz+0]; +s[2] = + g6[ix+0]*g0[iy+0]*g1[iz+0]; +s[3] = + g5[ix+0]*g2[iy+0]*g0[iz+0]; +s[4] = + g4[ix+0]*g3[iy+0]*g0[iz+0]; +s[5] = + g4[ix+0]*g2[iy+0]*g1[iz+0]; +s[6] = + g5[ix+0]*g0[iy+0]*g2[iz+0]; +s[7] = + g4[ix+0]*g1[iy+0]*g2[iz+0]; +s[8] = + g4[ix+0]*g0[iy+0]*g3[iz+0]; +s[9] = + g3[ix+0]*g4[iy+0]*g0[iz+0]; +s[10] = + g2[ix+0]*g5[iy+0]*g0[iz+0]; +s[11] = + g2[ix+0]*g4[iy+0]*g1[iz+0]; +s[12] = + g1[ix+0]*g6[iy+0]*g0[iz+0]; +s[13] = + g0[ix+0]*g7[iy+0]*g0[iz+0]; +s[14] = + g0[ix+0]*g6[iy+0]*g1[iz+0]; +s[15] = + g1[ix+0]*g4[iy+0]*g2[iz+0]; +s[16] = + g0[ix+0]*g5[iy+0]*g2[iz+0]; +s[17] = + g0[ix+0]*g4[iy+0]*g3[iz+0]; +s[18] = + g3[ix+0]*g0[iy+0]*g4[iz+0]; +s[19] = + g2[ix+0]*g1[iy+0]*g4[iz+0]; +s[20] = + g2[ix+0]*g0[iy+0]*g5[iz+0]; +s[21] = + g1[ix+0]*g2[iy+0]*g4[iz+0]; +s[22] = + g0[ix+0]*g3[iy+0]*g4[iz+0]; +s[23] = + g0[ix+0]*g2[iy+0]*g5[iz+0]; +s[24] = + g1[ix+0]*g0[iy+0]*g6[iz+0]; +s[25] = + g0[ix+0]*g1[iy+0]*g6[iz+0]; +s[26] = + g0[ix+0]*g0[iy+0]*g7[iz+0]; +if (gout_empty) { +gout[n*27+0] = + s[0]; +gout[n*27+1] = + s[1]; +gout[n*27+2] = + s[2]; +gout[n*27+3] = + s[3]; +gout[n*27+4] = + s[4]; +gout[n*27+5] = + s[5]; +gout[n*27+6] = + s[6]; +gout[n*27+7] = + s[7]; +gout[n*27+8] = + s[8]; +gout[n*27+9] = + s[9]; +gout[n*27+10] = + s[10]; +gout[n*27+11] = + s[11]; +gout[n*27+12] = + s[12]; +gout[n*27+13] = + s[13]; +gout[n*27+14] = + s[14]; +gout[n*27+15] = + s[15]; +gout[n*27+16] = + s[16]; +gout[n*27+17] = + s[17]; +gout[n*27+18] = + s[18]; +gout[n*27+19] = + s[19]; +gout[n*27+20] = + s[20]; +gout[n*27+21] = + s[21]; +gout[n*27+22] = + s[22]; +gout[n*27+23] = + s[23]; +gout[n*27+24] = + s[24]; +gout[n*27+25] = + s[25]; +gout[n*27+26] = + s[26]; +} else { +gout[n*27+0] += + s[0]; +gout[n*27+1] += + s[1]; +gout[n*27+2] += + s[2]; +gout[n*27+3] += + s[3]; +gout[n*27+4] += + s[4]; +gout[n*27+5] += + s[5]; +gout[n*27+6] += + s[6]; +gout[n*27+7] += + s[7]; +gout[n*27+8] += + s[8]; +gout[n*27+9] += + s[9]; +gout[n*27+10] += + s[10]; +gout[n*27+11] += + s[11]; +gout[n*27+12] += + s[12]; +gout[n*27+13] += + s[13]; +gout[n*27+14] += + s[14]; +gout[n*27+15] += + s[15]; +gout[n*27+16] += + s[16]; +gout[n*27+17] += + s[17]; +gout[n*27+18] += + s[18]; +gout[n*27+19] += + s[19]; +gout[n*27+20] += + s[20]; +gout[n*27+21] += + s[21]; +gout[n*27+22] += + s[22]; +gout[n*27+23] += + s[23]; +gout[n*27+24] += + s[24]; +gout[n*27+25] += + s[25]; +gout[n*27+26] += + s[26]; +}}} +void int1e_irrp_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { +FINT ng[] = {0, 3, 0, 0, 3, 1, 1, 27}; +CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); +} +CACHE_SIZE_T int1e_irrp_cart(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { +FINT ng[] = {0, 3, 0, 0, 3, 1, 1, 27}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_irrp; +return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 0); +} +CACHE_SIZE_T int1e_irrp_sph(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { +FINT ng[] = {0, 3, 0, 0, 3, 1, 1, 27}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_irrp; +return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 0); +} +CACHE_SIZE_T int1e_irrp_spinor(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { +FINT ng[] = {0, 3, 0, 0, 3, 1, 1, 27}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_irrp; +return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 0); +} +ALL_CINT1E(int1e_irrp) +ALL_CINT1E_FORTRAN_(int1e_irrp) + +void CINTgout1e_int1e_irpr(dtype *gout, dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +FINT nf = envs->nf; +FINT ix, iy, iz, n; +dtype *g0 = g; +dtype *g1 = g0 + envs->g_size * 3; +dtype *g2 = g1 + envs->g_size * 3; +dtype *g3 = g2 + envs->g_size * 3; +dtype *g4 = g3 + envs->g_size * 3; +dtype *g5 = g4 + envs->g_size * 3; +dtype *g6 = g5 + envs->g_size * 3; +dtype *g7 = g6 + envs->g_size * 3; +dtype drj[3]; +drj[0] = envs->rj[0] - envs->env[PTR_COMMON_ORIG+0]; +drj[1] = envs->rj[1] - envs->env[PTR_COMMON_ORIG+1]; +drj[2] = envs->rj[2] - envs->env[PTR_COMMON_ORIG+2]; +dtype s[27]; +G1E_RCJ(g1, g0, envs->i_l+0, envs->j_l+0, 0); +G1E_D_J(g2, g0, envs->i_l+0, envs->j_l+1, 0); +G1E_RCJ(g3, g2, envs->i_l+0, envs->j_l+0, 0); +G1E_RCJ(g4, g0, envs->i_l+0, envs->j_l+2, 0); +G1E_RCJ(g5, g4, envs->i_l+0, envs->j_l+0, 0); +G1E_D_J(g6, g4, envs->i_l+0, envs->j_l+1, 0); +G1E_RCJ(g7, g6, envs->i_l+0, envs->j_l+0, 0); +for (n = 0; n < nf; n++) { +ix = idx[0+n*3]; +iy = idx[1+n*3]; +iz = idx[2+n*3]; +s[0] = + g7[ix+0]*g0[iy+0]*g0[iz+0]; +s[1] = + g6[ix+0]*g1[iy+0]*g0[iz+0]; +s[2] = + g6[ix+0]*g0[iy+0]*g1[iz+0]; +s[3] = + g5[ix+0]*g2[iy+0]*g0[iz+0]; +s[4] = + g4[ix+0]*g3[iy+0]*g0[iz+0]; +s[5] = + g4[ix+0]*g2[iy+0]*g1[iz+0]; +s[6] = + g5[ix+0]*g0[iy+0]*g2[iz+0]; +s[7] = + g4[ix+0]*g1[iy+0]*g2[iz+0]; +s[8] = + g4[ix+0]*g0[iy+0]*g3[iz+0]; +s[9] = + g3[ix+0]*g4[iy+0]*g0[iz+0]; +s[10] = + g2[ix+0]*g5[iy+0]*g0[iz+0]; +s[11] = + g2[ix+0]*g4[iy+0]*g1[iz+0]; +s[12] = + g1[ix+0]*g6[iy+0]*g0[iz+0]; +s[13] = + g0[ix+0]*g7[iy+0]*g0[iz+0]; +s[14] = + g0[ix+0]*g6[iy+0]*g1[iz+0]; +s[15] = + g1[ix+0]*g4[iy+0]*g2[iz+0]; +s[16] = + g0[ix+0]*g5[iy+0]*g2[iz+0]; +s[17] = + g0[ix+0]*g4[iy+0]*g3[iz+0]; +s[18] = + g3[ix+0]*g0[iy+0]*g4[iz+0]; +s[19] = + g2[ix+0]*g1[iy+0]*g4[iz+0]; +s[20] = + g2[ix+0]*g0[iy+0]*g5[iz+0]; +s[21] = + g1[ix+0]*g2[iy+0]*g4[iz+0]; +s[22] = + g0[ix+0]*g3[iy+0]*g4[iz+0]; +s[23] = + g0[ix+0]*g2[iy+0]*g5[iz+0]; +s[24] = + g1[ix+0]*g0[iy+0]*g6[iz+0]; +s[25] = + g0[ix+0]*g1[iy+0]*g6[iz+0]; +s[26] = + g0[ix+0]*g0[iy+0]*g7[iz+0]; +if (gout_empty) { +gout[n*27+0] = + s[0]; +gout[n*27+1] = + s[1]; +gout[n*27+2] = + s[2]; +gout[n*27+3] = + s[3]; +gout[n*27+4] = + s[4]; +gout[n*27+5] = + s[5]; +gout[n*27+6] = + s[6]; +gout[n*27+7] = + s[7]; +gout[n*27+8] = + s[8]; +gout[n*27+9] = + s[9]; +gout[n*27+10] = + s[10]; +gout[n*27+11] = + s[11]; +gout[n*27+12] = + s[12]; +gout[n*27+13] = + s[13]; +gout[n*27+14] = + s[14]; +gout[n*27+15] = + s[15]; +gout[n*27+16] = + s[16]; +gout[n*27+17] = + s[17]; +gout[n*27+18] = + s[18]; +gout[n*27+19] = + s[19]; +gout[n*27+20] = + s[20]; +gout[n*27+21] = + s[21]; +gout[n*27+22] = + s[22]; +gout[n*27+23] = + s[23]; +gout[n*27+24] = + s[24]; +gout[n*27+25] = + s[25]; +gout[n*27+26] = + s[26]; +} else { +gout[n*27+0] += + s[0]; +gout[n*27+1] += + s[1]; +gout[n*27+2] += + s[2]; +gout[n*27+3] += + s[3]; +gout[n*27+4] += + s[4]; +gout[n*27+5] += + s[5]; +gout[n*27+6] += + s[6]; +gout[n*27+7] += + s[7]; +gout[n*27+8] += + s[8]; +gout[n*27+9] += + s[9]; +gout[n*27+10] += + s[10]; +gout[n*27+11] += + s[11]; +gout[n*27+12] += + s[12]; +gout[n*27+13] += + s[13]; +gout[n*27+14] += + s[14]; +gout[n*27+15] += + s[15]; +gout[n*27+16] += + s[16]; +gout[n*27+17] += + s[17]; +gout[n*27+18] += + s[18]; +gout[n*27+19] += + s[19]; +gout[n*27+20] += + s[20]; +gout[n*27+21] += + s[21]; +gout[n*27+22] += + s[22]; +gout[n*27+23] += + s[23]; +gout[n*27+24] += + s[24]; +gout[n*27+25] += + s[25]; +gout[n*27+26] += + s[26]; +}}} +void int1e_irpr_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { +FINT ng[] = {0, 3, 0, 0, 3, 1, 1, 27}; +CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); +} +CACHE_SIZE_T int1e_irpr_cart(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { +FINT ng[] = {0, 3, 0, 0, 3, 1, 1, 27}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_irpr; +return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 0); +} +CACHE_SIZE_T int1e_irpr_sph(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { +FINT ng[] = {0, 3, 0, 0, 3, 1, 1, 27}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_irpr; +return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 0); +} +CACHE_SIZE_T int1e_irpr_spinor(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { +FINT ng[] = {0, 3, 0, 0, 3, 1, 1, 27}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_irpr; +return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 0); +} +ALL_CINT1E(int1e_irpr) +ALL_CINT1E_FORTRAN_(int1e_irpr) + +void CINTgout1e_int1e_ggovlp(dtype *gout, dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +FINT nf = envs->nf; +FINT ix, iy, iz, n; +dtype *g0 = g; +dtype *g1 = g0 + envs->g_size * 3; +dtype *g2 = g1 + envs->g_size * 3; +dtype *g3 = g2 + envs->g_size * 3; +dtype rirj[3], c[9]; +rirj[0] = envs->ri[0] - envs->rj[0]; +rirj[1] = envs->ri[1] - envs->rj[1]; +rirj[2] = envs->ri[2] - envs->rj[2]; +c[0] = 1 * rirj[0] * rirj[0]; +c[1] = 1 * rirj[0] * rirj[1]; +c[2] = 1 * rirj[0] * rirj[2]; +c[3] = 1 * rirj[1] * rirj[0]; +c[4] = 1 * rirj[1] * rirj[1]; +c[5] = 1 * rirj[1] * rirj[2]; +c[6] = 1 * rirj[2] * rirj[0]; +c[7] = 1 * rirj[2] * rirj[1]; +c[8] = 1 * rirj[2] * rirj[2]; +dtype s[9]; +G1E_R0J(g1, g0, envs->i_l+0, envs->j_l+0, 0); +G1E_R0J(g2, g0, envs->i_l+0, envs->j_l+1, 0); +G1E_R0J(g3, g2, envs->i_l+0, envs->j_l+0, 0); +for (n = 0; n < nf; n++) { +ix = idx[0+n*3]; +iy = idx[1+n*3]; +iz = idx[2+n*3]; +s[0] = + g3[ix+0]*g0[iy+0]*g0[iz+0]; +s[1] = + g2[ix+0]*g1[iy+0]*g0[iz+0]; +s[2] = + g2[ix+0]*g0[iy+0]*g1[iz+0]; +s[3] = + g1[ix+0]*g2[iy+0]*g0[iz+0]; +s[4] = + g0[ix+0]*g3[iy+0]*g0[iz+0]; +s[5] = + g0[ix+0]*g2[iy+0]*g1[iz+0]; +s[6] = + g1[ix+0]*g0[iy+0]*g2[iz+0]; +s[7] = + g0[ix+0]*g1[iy+0]*g2[iz+0]; +s[8] = + g0[ix+0]*g0[iy+0]*g3[iz+0]; +if (gout_empty) { +gout[n*9+0] = - c[4]*s[8] + 2*c[5]*s[7] - c[8]*s[4]; +gout[n*9+1] = - c[5]*s[6] + c[8]*s[3] + c[3]*s[8] - c[6]*s[5]; +gout[n*9+2] = - c[3]*s[7] + c[6]*s[4] + c[4]*s[6] - c[7]*s[3]; +gout[n*9+3] = - c[7]*s[2] + c[1]*s[8] + c[8]*s[1] - c[2]*s[7]; +gout[n*9+4] = - c[8]*s[0] + 2*c[6]*s[2] - c[0]*s[8]; +gout[n*9+5] = - c[6]*s[1] + c[0]*s[7] + c[7]*s[0] - c[1]*s[6]; +gout[n*9+6] = - c[1]*s[5] + c[4]*s[2] + c[2]*s[4] - c[5]*s[1]; +gout[n*9+7] = - c[2]*s[3] + c[5]*s[0] + c[0]*s[5] - c[3]*s[2]; +gout[n*9+8] = - c[0]*s[4] + 2*c[1]*s[3] - c[4]*s[0]; +} else { +gout[n*9+0] += - c[4]*s[8] + 2*c[5]*s[7] - c[8]*s[4]; +gout[n*9+1] += - c[5]*s[6] + c[8]*s[3] + c[3]*s[8] - c[6]*s[5]; +gout[n*9+2] += - c[3]*s[7] + c[6]*s[4] + c[4]*s[6] - c[7]*s[3]; +gout[n*9+3] += - c[7]*s[2] + c[1]*s[8] + c[8]*s[1] - c[2]*s[7]; +gout[n*9+4] += - c[8]*s[0] + 2*c[6]*s[2] - c[0]*s[8]; +gout[n*9+5] += - c[6]*s[1] + c[0]*s[7] + c[7]*s[0] - c[1]*s[6]; +gout[n*9+6] += - c[1]*s[5] + c[4]*s[2] + c[2]*s[4] - c[5]*s[1]; +gout[n*9+7] += - c[2]*s[3] + c[5]*s[0] + c[0]*s[5] - c[3]*s[2]; +gout[n*9+8] += - c[0]*s[4] + 2*c[1]*s[3] - c[4]*s[0]; +}}} +void int1e_ggovlp_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { +FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 9}; +CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); +} +CACHE_SIZE_T int1e_ggovlp_cart(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { +FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 9}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_ggovlp; +envs.common_factor *= 0.25; +return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 0); +} +CACHE_SIZE_T int1e_ggovlp_sph(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { +FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 9}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_ggovlp; +envs.common_factor *= 0.25; +return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 0); +} +CACHE_SIZE_T int1e_ggovlp_spinor(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { +FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 9}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_ggovlp; +envs.common_factor *= 0.25; +return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 0); +} +ALL_CINT1E(int1e_ggovlp) +ALL_CINT1E_FORTRAN_(int1e_ggovlp) + +void CINTgout1e_int1e_ggkin(dtype *gout, dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +FINT nf = envs->nf; +FINT ix, iy, iz, n; +dtype *g0 = g; +dtype *g1 = g0 + envs->g_size * 3; +dtype *g2 = g1 + envs->g_size * 3; +dtype *g3 = g2 + envs->g_size * 3; +dtype *g4 = g3 + envs->g_size * 3; +dtype *g5 = g4 + envs->g_size * 3; +dtype *g6 = g5 + envs->g_size * 3; +dtype *g7 = g6 + envs->g_size * 3; +dtype *g8 = g7 + envs->g_size * 3; +dtype *g9 = g8 + envs->g_size * 3; +dtype *g10 = g9 + envs->g_size * 3; +dtype *g11 = g10 + envs->g_size * 3; +dtype *g12 = g11 + envs->g_size * 3; +dtype *g13 = g12 + envs->g_size * 3; +dtype *g14 = g13 + envs->g_size * 3; +dtype *g15 = g14 + envs->g_size * 3; +dtype rirj[3], c[9]; +rirj[0] = envs->ri[0] - envs->rj[0]; +rirj[1] = envs->ri[1] - envs->rj[1]; +rirj[2] = envs->ri[2] - envs->rj[2]; +c[0] = 1 * rirj[0] * rirj[0]; +c[1] = 1 * rirj[0] * rirj[1]; +c[2] = 1 * rirj[0] * rirj[2]; +c[3] = 1 * rirj[1] * rirj[0]; +c[4] = 1 * rirj[1] * rirj[1]; +c[5] = 1 * rirj[1] * rirj[2]; +c[6] = 1 * rirj[2] * rirj[0]; +c[7] = 1 * rirj[2] * rirj[1]; +c[8] = 1 * rirj[2] * rirj[2]; +dtype s[81]; +G1E_D_J(g1, g0, envs->i_l+0, envs->j_l+0, 0); +G1E_D_J(g2, g0, envs->i_l+0, envs->j_l+1, 0); +G1E_D_J(g3, g2, envs->i_l+0, envs->j_l+0, 0); +G1E_R0J(g4, g0, envs->i_l+0, envs->j_l+2, 0); +G1E_D_J(g5, g4, envs->i_l+0, envs->j_l+0, 0); +G1E_D_J(g6, g4, envs->i_l+0, envs->j_l+1, 0); +G1E_D_J(g7, g6, envs->i_l+0, envs->j_l+0, 0); +G1E_R0J(g8, g0, envs->i_l+0, envs->j_l+3, 0); +G1E_D_J(g9, g8, envs->i_l+0, envs->j_l+0, 0); +G1E_D_J(g10, g8, envs->i_l+0, envs->j_l+1, 0); +G1E_D_J(g11, g10, envs->i_l+0, envs->j_l+0, 0); +G1E_R0J(g12, g8, envs->i_l+0, envs->j_l+2, 0); +G1E_D_J(g13, g12, envs->i_l+0, envs->j_l+0, 0); +G1E_D_J(g14, g12, envs->i_l+0, envs->j_l+1, 0); +G1E_D_J(g15, g14, envs->i_l+0, envs->j_l+0, 0); +for (n = 0; n < nf; n++) { +ix = idx[0+n*3]; +iy = idx[1+n*3]; +iz = idx[2+n*3]; +s[0] = + g15[ix+0]*g0[iy+0]*g0[iz+0]; +s[1] = + g14[ix+0]*g1[iy+0]*g0[iz+0]; +s[2] = + g14[ix+0]*g0[iy+0]*g1[iz+0]; +s[3] = + g13[ix+0]*g2[iy+0]*g0[iz+0]; +s[4] = + g12[ix+0]*g3[iy+0]*g0[iz+0]; +s[5] = + g12[ix+0]*g2[iy+0]*g1[iz+0]; +s[6] = + g13[ix+0]*g0[iy+0]*g2[iz+0]; +s[7] = + g12[ix+0]*g1[iy+0]*g2[iz+0]; +s[8] = + g12[ix+0]*g0[iy+0]*g3[iz+0]; +s[9] = + g11[ix+0]*g4[iy+0]*g0[iz+0]; +s[10] = + g10[ix+0]*g5[iy+0]*g0[iz+0]; +s[11] = + g10[ix+0]*g4[iy+0]*g1[iz+0]; +s[12] = + g9[ix+0]*g6[iy+0]*g0[iz+0]; +s[13] = + g8[ix+0]*g7[iy+0]*g0[iz+0]; +s[14] = + g8[ix+0]*g6[iy+0]*g1[iz+0]; +s[15] = + g9[ix+0]*g4[iy+0]*g2[iz+0]; +s[16] = + g8[ix+0]*g5[iy+0]*g2[iz+0]; +s[17] = + g8[ix+0]*g4[iy+0]*g3[iz+0]; +s[18] = + g11[ix+0]*g0[iy+0]*g4[iz+0]; +s[19] = + g10[ix+0]*g1[iy+0]*g4[iz+0]; +s[20] = + g10[ix+0]*g0[iy+0]*g5[iz+0]; +s[21] = + g9[ix+0]*g2[iy+0]*g4[iz+0]; +s[22] = + g8[ix+0]*g3[iy+0]*g4[iz+0]; +s[23] = + g8[ix+0]*g2[iy+0]*g5[iz+0]; +s[24] = + g9[ix+0]*g0[iy+0]*g6[iz+0]; +s[25] = + g8[ix+0]*g1[iy+0]*g6[iz+0]; +s[26] = + g8[ix+0]*g0[iy+0]*g7[iz+0]; +s[27] = + g7[ix+0]*g8[iy+0]*g0[iz+0]; +s[28] = + g6[ix+0]*g9[iy+0]*g0[iz+0]; +s[29] = + g6[ix+0]*g8[iy+0]*g1[iz+0]; +s[30] = + g5[ix+0]*g10[iy+0]*g0[iz+0]; +s[31] = + g4[ix+0]*g11[iy+0]*g0[iz+0]; +s[32] = + g4[ix+0]*g10[iy+0]*g1[iz+0]; +s[33] = + g5[ix+0]*g8[iy+0]*g2[iz+0]; +s[34] = + g4[ix+0]*g9[iy+0]*g2[iz+0]; +s[35] = + g4[ix+0]*g8[iy+0]*g3[iz+0]; +s[36] = + g3[ix+0]*g12[iy+0]*g0[iz+0]; +s[37] = + g2[ix+0]*g13[iy+0]*g0[iz+0]; +s[38] = + g2[ix+0]*g12[iy+0]*g1[iz+0]; +s[39] = + g1[ix+0]*g14[iy+0]*g0[iz+0]; +s[40] = + g0[ix+0]*g15[iy+0]*g0[iz+0]; +s[41] = + g0[ix+0]*g14[iy+0]*g1[iz+0]; +s[42] = + g1[ix+0]*g12[iy+0]*g2[iz+0]; +s[43] = + g0[ix+0]*g13[iy+0]*g2[iz+0]; +s[44] = + g0[ix+0]*g12[iy+0]*g3[iz+0]; +s[45] = + g3[ix+0]*g8[iy+0]*g4[iz+0]; +s[46] = + g2[ix+0]*g9[iy+0]*g4[iz+0]; +s[47] = + g2[ix+0]*g8[iy+0]*g5[iz+0]; +s[48] = + g1[ix+0]*g10[iy+0]*g4[iz+0]; +s[49] = + g0[ix+0]*g11[iy+0]*g4[iz+0]; +s[50] = + g0[ix+0]*g10[iy+0]*g5[iz+0]; +s[51] = + g1[ix+0]*g8[iy+0]*g6[iz+0]; +s[52] = + g0[ix+0]*g9[iy+0]*g6[iz+0]; +s[53] = + g0[ix+0]*g8[iy+0]*g7[iz+0]; +s[54] = + g7[ix+0]*g0[iy+0]*g8[iz+0]; +s[55] = + g6[ix+0]*g1[iy+0]*g8[iz+0]; +s[56] = + g6[ix+0]*g0[iy+0]*g9[iz+0]; +s[57] = + g5[ix+0]*g2[iy+0]*g8[iz+0]; +s[58] = + g4[ix+0]*g3[iy+0]*g8[iz+0]; +s[59] = + g4[ix+0]*g2[iy+0]*g9[iz+0]; +s[60] = + g5[ix+0]*g0[iy+0]*g10[iz+0]; +s[61] = + g4[ix+0]*g1[iy+0]*g10[iz+0]; +s[62] = + g4[ix+0]*g0[iy+0]*g11[iz+0]; +s[63] = + g3[ix+0]*g4[iy+0]*g8[iz+0]; +s[64] = + g2[ix+0]*g5[iy+0]*g8[iz+0]; +s[65] = + g2[ix+0]*g4[iy+0]*g9[iz+0]; +s[66] = + g1[ix+0]*g6[iy+0]*g8[iz+0]; +s[67] = + g0[ix+0]*g7[iy+0]*g8[iz+0]; +s[68] = + g0[ix+0]*g6[iy+0]*g9[iz+0]; +s[69] = + g1[ix+0]*g4[iy+0]*g10[iz+0]; +s[70] = + g0[ix+0]*g5[iy+0]*g10[iz+0]; +s[71] = + g0[ix+0]*g4[iy+0]*g11[iz+0]; +s[72] = + g3[ix+0]*g0[iy+0]*g12[iz+0]; +s[73] = + g2[ix+0]*g1[iy+0]*g12[iz+0]; +s[74] = + g2[ix+0]*g0[iy+0]*g13[iz+0]; +s[75] = + g1[ix+0]*g2[iy+0]*g12[iz+0]; +s[76] = + g0[ix+0]*g3[iy+0]*g12[iz+0]; +s[77] = + g0[ix+0]*g2[iy+0]*g13[iz+0]; +s[78] = + g1[ix+0]*g0[iy+0]*g14[iz+0]; +s[79] = + g0[ix+0]*g1[iy+0]*g14[iz+0]; +s[80] = + g0[ix+0]*g0[iy+0]*g15[iz+0]; +if (gout_empty) { +gout[n*9+0] = + c[4]*s[72] -2*c[5]*s[63] + c[8]*s[36] + c[4]*s[76] -2*c[5]*s[67] + c[8]*s[40] + c[4]*s[80] -2*c[5]*s[71] + c[8]*s[44]; +gout[n*9+1] = + c[5]*s[54] - c[8]*s[27] - c[3]*s[72] + c[6]*s[45] + c[5]*s[58] - c[8]*s[31] - c[3]*s[76] + c[6]*s[49] + c[5]*s[62] - c[8]*s[35] - c[3]*s[80] + c[6]*s[53]; +gout[n*9+2] = + c[3]*s[63] - c[6]*s[36] - c[4]*s[54] + c[7]*s[27] + c[3]*s[67] - c[6]*s[40] - c[4]*s[58] + c[7]*s[31] + c[3]*s[71] - c[6]*s[44] - c[4]*s[62] + c[7]*s[35]; +gout[n*9+3] = + c[7]*s[18] - c[1]*s[72] - c[8]*s[9] + c[2]*s[63] + c[7]*s[22] - c[1]*s[76] - c[8]*s[13] + c[2]*s[67] + c[7]*s[26] - c[1]*s[80] - c[8]*s[17] + c[2]*s[71]; +gout[n*9+4] = + c[8]*s[0] -2*c[6]*s[18] + c[0]*s[72] + c[8]*s[4] -2*c[6]*s[22] + c[0]*s[76] + c[8]*s[8] -2*c[6]*s[26] + c[0]*s[80]; +gout[n*9+5] = + c[6]*s[9] - c[0]*s[63] - c[7]*s[0] + c[1]*s[54] + c[6]*s[13] - c[0]*s[67] - c[7]*s[4] + c[1]*s[58] + c[6]*s[17] - c[0]*s[71] - c[7]*s[8] + c[1]*s[62]; +gout[n*9+6] = + c[1]*s[45] - c[4]*s[18] - c[2]*s[36] + c[5]*s[9] + c[1]*s[49] - c[4]*s[22] - c[2]*s[40] + c[5]*s[13] + c[1]*s[53] - c[4]*s[26] - c[2]*s[44] + c[5]*s[17]; +gout[n*9+7] = + c[2]*s[27] - c[5]*s[0] - c[0]*s[45] + c[3]*s[18] + c[2]*s[31] - c[5]*s[4] - c[0]*s[49] + c[3]*s[22] + c[2]*s[35] - c[5]*s[8] - c[0]*s[53] + c[3]*s[26]; +gout[n*9+8] = + c[0]*s[36] -2*c[1]*s[27] + c[4]*s[0] + c[0]*s[40] -2*c[1]*s[31] + c[4]*s[4] + c[0]*s[44] -2*c[1]*s[35] + c[4]*s[8]; +} else { +gout[n*9+0] += + c[4]*s[72] -2*c[5]*s[63] + c[8]*s[36] + c[4]*s[76] -2*c[5]*s[67] + c[8]*s[40] + c[4]*s[80] -2*c[5]*s[71] + c[8]*s[44]; +gout[n*9+1] += + c[5]*s[54] - c[8]*s[27] - c[3]*s[72] + c[6]*s[45] + c[5]*s[58] - c[8]*s[31] - c[3]*s[76] + c[6]*s[49] + c[5]*s[62] - c[8]*s[35] - c[3]*s[80] + c[6]*s[53]; +gout[n*9+2] += + c[3]*s[63] - c[6]*s[36] - c[4]*s[54] + c[7]*s[27] + c[3]*s[67] - c[6]*s[40] - c[4]*s[58] + c[7]*s[31] + c[3]*s[71] - c[6]*s[44] - c[4]*s[62] + c[7]*s[35]; +gout[n*9+3] += + c[7]*s[18] - c[1]*s[72] - c[8]*s[9] + c[2]*s[63] + c[7]*s[22] - c[1]*s[76] - c[8]*s[13] + c[2]*s[67] + c[7]*s[26] - c[1]*s[80] - c[8]*s[17] + c[2]*s[71]; +gout[n*9+4] += + c[8]*s[0] -2*c[6]*s[18] + c[0]*s[72] + c[8]*s[4] -2*c[6]*s[22] + c[0]*s[76] + c[8]*s[8] -2*c[6]*s[26] + c[0]*s[80]; +gout[n*9+5] += + c[6]*s[9] - c[0]*s[63] - c[7]*s[0] + c[1]*s[54] + c[6]*s[13] - c[0]*s[67] - c[7]*s[4] + c[1]*s[58] + c[6]*s[17] - c[0]*s[71] - c[7]*s[8] + c[1]*s[62]; +gout[n*9+6] += + c[1]*s[45] - c[4]*s[18] - c[2]*s[36] + c[5]*s[9] + c[1]*s[49] - c[4]*s[22] - c[2]*s[40] + c[5]*s[13] + c[1]*s[53] - c[4]*s[26] - c[2]*s[44] + c[5]*s[17]; +gout[n*9+7] += + c[2]*s[27] - c[5]*s[0] - c[0]*s[45] + c[3]*s[18] + c[2]*s[31] - c[5]*s[4] - c[0]*s[49] + c[3]*s[22] + c[2]*s[35] - c[5]*s[8] - c[0]*s[53] + c[3]*s[26]; +gout[n*9+8] += + c[0]*s[36] -2*c[1]*s[27] + c[4]*s[0] + c[0]*s[40] -2*c[1]*s[31] + c[4]*s[4] + c[0]*s[44] -2*c[1]*s[35] + c[4]*s[8]; +}}} +void int1e_ggkin_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { +FINT ng[] = {0, 4, 0, 0, 4, 1, 1, 9}; +CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); +} +CACHE_SIZE_T int1e_ggkin_cart(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { +FINT ng[] = {0, 4, 0, 0, 4, 1, 1, 9}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_ggkin; +envs.common_factor *= 0.125; +return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 0); +} +CACHE_SIZE_T int1e_ggkin_sph(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { +FINT ng[] = {0, 4, 0, 0, 4, 1, 1, 9}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_ggkin; +envs.common_factor *= 0.125; +return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 0); +} +CACHE_SIZE_T int1e_ggkin_spinor(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { +FINT ng[] = {0, 4, 0, 0, 4, 1, 1, 9}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_ggkin; +envs.common_factor *= 0.125; +return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 0); +} +ALL_CINT1E(int1e_ggkin) +ALL_CINT1E_FORTRAN_(int1e_ggkin) + +void CINTgout1e_int1e_ggnuc(dtype *gout, dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +FINT nf = envs->nf; +FINT nrys_roots = envs->nrys_roots; +FINT ix, iy, iz, n, i; +dtype *g0 = g; +dtype *g1 = g0 + envs->g_size * 3; +dtype *g2 = g1 + envs->g_size * 3; +dtype *g3 = g2 + envs->g_size * 3; +dtype rirj[3], c[9]; +rirj[0] = envs->ri[0] - envs->rj[0]; +rirj[1] = envs->ri[1] - envs->rj[1]; +rirj[2] = envs->ri[2] - envs->rj[2]; +c[0] = 1 * rirj[0] * rirj[0]; +c[1] = 1 * rirj[0] * rirj[1]; +c[2] = 1 * rirj[0] * rirj[2]; +c[3] = 1 * rirj[1] * rirj[0]; +c[4] = 1 * rirj[1] * rirj[1]; +c[5] = 1 * rirj[1] * rirj[2]; +c[6] = 1 * rirj[2] * rirj[0]; +c[7] = 1 * rirj[2] * rirj[1]; +c[8] = 1 * rirj[2] * rirj[2]; +G2E_R0J(g1, g0, envs->i_l+0, envs->j_l+0, 0, 0); +G2E_R0J(g2, g0, envs->i_l+0, envs->j_l+1, 0, 0); +G2E_R0J(g3, g2, envs->i_l+0, envs->j_l+0, 0, 0); +dtype s[9]; +for (n = 0; n < nf; n++) { +ix = idx[0+n*3]; +iy = idx[1+n*3]; +iz = idx[2+n*3]; +for (i = 0; i < 9; i++) { s[i] = 0; } +for (i = 0; i < nrys_roots; i++) { +s[0] += g3[ix+i] * g0[iy+i] * g0[iz+i]; +s[1] += g2[ix+i] * g1[iy+i] * g0[iz+i]; +s[2] += g2[ix+i] * g0[iy+i] * g1[iz+i]; +s[3] += g1[ix+i] * g2[iy+i] * g0[iz+i]; +s[4] += g0[ix+i] * g3[iy+i] * g0[iz+i]; +s[5] += g0[ix+i] * g2[iy+i] * g1[iz+i]; +s[6] += g1[ix+i] * g0[iy+i] * g2[iz+i]; +s[7] += g0[ix+i] * g1[iy+i] * g2[iz+i]; +s[8] += g0[ix+i] * g0[iy+i] * g3[iz+i]; +} +if (gout_empty) { +gout[n*9+0] = - c[4]*s[8] + 2*c[5]*s[7] - c[8]*s[4]; +gout[n*9+1] = - c[5]*s[6] + c[8]*s[3] + c[3]*s[8] - c[6]*s[5]; +gout[n*9+2] = - c[3]*s[7] + c[6]*s[4] + c[4]*s[6] - c[7]*s[3]; +gout[n*9+3] = - c[7]*s[2] + c[1]*s[8] + c[8]*s[1] - c[2]*s[7]; +gout[n*9+4] = - c[8]*s[0] + 2*c[6]*s[2] - c[0]*s[8]; +gout[n*9+5] = - c[6]*s[1] + c[0]*s[7] + c[7]*s[0] - c[1]*s[6]; +gout[n*9+6] = - c[1]*s[5] + c[4]*s[2] + c[2]*s[4] - c[5]*s[1]; +gout[n*9+7] = - c[2]*s[3] + c[5]*s[0] + c[0]*s[5] - c[3]*s[2]; +gout[n*9+8] = - c[0]*s[4] + 2*c[1]*s[3] - c[4]*s[0]; +} else { +gout[n*9+0] += - c[4]*s[8] + 2*c[5]*s[7] - c[8]*s[4]; +gout[n*9+1] += - c[5]*s[6] + c[8]*s[3] + c[3]*s[8] - c[6]*s[5]; +gout[n*9+2] += - c[3]*s[7] + c[6]*s[4] + c[4]*s[6] - c[7]*s[3]; +gout[n*9+3] += - c[7]*s[2] + c[1]*s[8] + c[8]*s[1] - c[2]*s[7]; +gout[n*9+4] += - c[8]*s[0] + 2*c[6]*s[2] - c[0]*s[8]; +gout[n*9+5] += - c[6]*s[1] + c[0]*s[7] + c[7]*s[0] - c[1]*s[6]; +gout[n*9+6] += - c[1]*s[5] + c[4]*s[2] + c[2]*s[4] - c[5]*s[1]; +gout[n*9+7] += - c[2]*s[3] + c[5]*s[0] + c[0]*s[5] - c[3]*s[2]; +gout[n*9+8] += - c[0]*s[4] + 2*c[1]*s[3] - c[4]*s[0]; +}}} +void int1e_ggnuc_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { +FINT ng[] = {0, 2, 0, 0, 2, 1, 0, 9}; +CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); +} +CACHE_SIZE_T int1e_ggnuc_cart(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { +FINT ng[] = {0, 2, 0, 0, 2, 1, 0, 9}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_ggnuc; +envs.common_factor *= 0.25; +return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 2); +} +CACHE_SIZE_T int1e_ggnuc_sph(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { +FINT ng[] = {0, 2, 0, 0, 2, 1, 0, 9}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_ggnuc; +envs.common_factor *= 0.25; +return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 2); +} +CACHE_SIZE_T int1e_ggnuc_spinor(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { +FINT ng[] = {0, 2, 0, 0, 2, 1, 0, 9}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_ggnuc; +envs.common_factor *= 0.25; +return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 2); +} +ALL_CINT1E(int1e_ggnuc) +ALL_CINT1E_FORTRAN_(int1e_ggnuc) + +void CINTgout1e_int1e_grjxp(dtype *gout, dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +FINT nf = envs->nf; +FINT ix, iy, iz, n; +dtype *g0 = g; +dtype *g1 = g0 + envs->g_size * 3; +dtype *g2 = g1 + envs->g_size * 3; +dtype *g3 = g2 + envs->g_size * 3; +dtype *g4 = g3 + envs->g_size * 3; +dtype *g5 = g4 + envs->g_size * 3; +dtype *g6 = g5 + envs->g_size * 3; +dtype *g7 = g6 + envs->g_size * 3; +dtype rirj[3], c[3]; +rirj[0] = envs->ri[0] - envs->rj[0]; +rirj[1] = envs->ri[1] - envs->rj[1]; +rirj[2] = envs->ri[2] - envs->rj[2]; +c[0] = 1 * rirj[0]; +c[1] = 1 * rirj[1]; +c[2] = 1 * rirj[2]; +dtype s[27]; +G1E_D_J(g1, g0, envs->i_l+0, envs->j_l+0, 0); +G1E_R_J(g2, g0, envs->i_l+0, envs->j_l+1, 0); +G1E_D_J(g3, g2, envs->i_l+0, envs->j_l+0, 0); +G1E_R0J(g4, g0, envs->i_l+0, envs->j_l+2, 0); +G1E_D_J(g5, g4, envs->i_l+0, envs->j_l+0, 0); +G1E_R_J(g6, g4, envs->i_l+0, envs->j_l+1, 0); +G1E_D_J(g7, g6, envs->i_l+0, envs->j_l+0, 0); +for (n = 0; n < nf; n++) { +ix = idx[0+n*3]; +iy = idx[1+n*3]; +iz = idx[2+n*3]; +s[0] = + g7[ix+0]*g0[iy+0]*g0[iz+0]; +s[1] = + g6[ix+0]*g1[iy+0]*g0[iz+0]; +s[2] = + g6[ix+0]*g0[iy+0]*g1[iz+0]; +s[3] = + g5[ix+0]*g2[iy+0]*g0[iz+0]; +s[4] = + g4[ix+0]*g3[iy+0]*g0[iz+0]; +s[5] = + g4[ix+0]*g2[iy+0]*g1[iz+0]; +s[6] = + g5[ix+0]*g0[iy+0]*g2[iz+0]; +s[7] = + g4[ix+0]*g1[iy+0]*g2[iz+0]; +s[8] = + g4[ix+0]*g0[iy+0]*g3[iz+0]; +s[9] = + g3[ix+0]*g4[iy+0]*g0[iz+0]; +s[10] = + g2[ix+0]*g5[iy+0]*g0[iz+0]; +s[11] = + g2[ix+0]*g4[iy+0]*g1[iz+0]; +s[12] = + g1[ix+0]*g6[iy+0]*g0[iz+0]; +s[13] = + g0[ix+0]*g7[iy+0]*g0[iz+0]; +s[14] = + g0[ix+0]*g6[iy+0]*g1[iz+0]; +s[15] = + g1[ix+0]*g4[iy+0]*g2[iz+0]; +s[16] = + g0[ix+0]*g5[iy+0]*g2[iz+0]; +s[17] = + g0[ix+0]*g4[iy+0]*g3[iz+0]; +s[18] = + g3[ix+0]*g0[iy+0]*g4[iz+0]; +s[19] = + g2[ix+0]*g1[iy+0]*g4[iz+0]; +s[20] = + g2[ix+0]*g0[iy+0]*g5[iz+0]; +s[21] = + g1[ix+0]*g2[iy+0]*g4[iz+0]; +s[22] = + g0[ix+0]*g3[iy+0]*g4[iz+0]; +s[23] = + g0[ix+0]*g2[iy+0]*g5[iz+0]; +s[24] = + g1[ix+0]*g0[iy+0]*g6[iz+0]; +s[25] = + g0[ix+0]*g1[iy+0]*g6[iz+0]; +s[26] = + g0[ix+0]*g0[iy+0]*g7[iz+0]; +if (gout_empty) { +gout[n*9+0] = + c[1]*s[23] - c[2]*s[14] - c[1]*s[25] + c[2]*s[16]; +gout[n*9+1] = + c[1]*s[24] - c[2]*s[15] - c[1]*s[20] + c[2]*s[11]; +gout[n*9+2] = + c[1]*s[19] - c[2]*s[10] - c[1]*s[21] + c[2]*s[12]; +gout[n*9+3] = + c[2]*s[5] - c[0]*s[23] - c[2]*s[7] + c[0]*s[25]; +gout[n*9+4] = + c[2]*s[6] - c[0]*s[24] - c[2]*s[2] + c[0]*s[20]; +gout[n*9+5] = + c[2]*s[1] - c[0]*s[19] - c[2]*s[3] + c[0]*s[21]; +gout[n*9+6] = + c[0]*s[14] - c[1]*s[5] - c[0]*s[16] + c[1]*s[7]; +gout[n*9+7] = + c[0]*s[15] - c[1]*s[6] - c[0]*s[11] + c[1]*s[2]; +gout[n*9+8] = + c[0]*s[10] - c[1]*s[1] - c[0]*s[12] + c[1]*s[3]; +} else { +gout[n*9+0] += + c[1]*s[23] - c[2]*s[14] - c[1]*s[25] + c[2]*s[16]; +gout[n*9+1] += + c[1]*s[24] - c[2]*s[15] - c[1]*s[20] + c[2]*s[11]; +gout[n*9+2] += + c[1]*s[19] - c[2]*s[10] - c[1]*s[21] + c[2]*s[12]; +gout[n*9+3] += + c[2]*s[5] - c[0]*s[23] - c[2]*s[7] + c[0]*s[25]; +gout[n*9+4] += + c[2]*s[6] - c[0]*s[24] - c[2]*s[2] + c[0]*s[20]; +gout[n*9+5] += + c[2]*s[1] - c[0]*s[19] - c[2]*s[3] + c[0]*s[21]; +gout[n*9+6] += + c[0]*s[14] - c[1]*s[5] - c[0]*s[16] + c[1]*s[7]; +gout[n*9+7] += + c[0]*s[15] - c[1]*s[6] - c[0]*s[11] + c[1]*s[2]; +gout[n*9+8] += + c[0]*s[10] - c[1]*s[1] - c[0]*s[12] + c[1]*s[3]; +}}} +void int1e_grjxp_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { +FINT ng[] = {0, 3, 0, 0, 3, 1, 1, 9}; +CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); +} +CACHE_SIZE_T int1e_grjxp_cart(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { +FINT ng[] = {0, 3, 0, 0, 3, 1, 1, 9}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_grjxp; +envs.common_factor *= 0.5; +return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 0); +} +CACHE_SIZE_T int1e_grjxp_sph(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { +FINT ng[] = {0, 3, 0, 0, 3, 1, 1, 9}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_grjxp; +envs.common_factor *= 0.5; +return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 0); +} +CACHE_SIZE_T int1e_grjxp_spinor(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { +FINT ng[] = {0, 3, 0, 0, 3, 1, 1, 9}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_grjxp; +envs.common_factor *= 0.5; +return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 0); +} +ALL_CINT1E(int1e_grjxp) +ALL_CINT1E_FORTRAN_(int1e_grjxp) + +void CINTgout1e_int1e_rinv(dtype *gout, dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +FINT nf = envs->nf; +FINT nrys_roots = envs->nrys_roots; +FINT ix, iy, iz, n, i; +dtype *g0 = g; +dtype s[1]; +for (n = 0; n < nf; n++) { +ix = idx[0+n*3]; +iy = idx[1+n*3]; +iz = idx[2+n*3]; +for (i = 0; i < 1; i++) { s[i] = 0; } +for (i = 0; i < nrys_roots; i++) { +s[0] += g0[ix+i] * g0[iy+i] * g0[iz+i]; +} +if (gout_empty) { +gout[n*1+0] = + s[0]; +} else { +gout[n*1+0] += + s[0]; +}}} +void int1e_rinv_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { +FINT ng[] = {0, 0, 0, 0, 0, 1, 0, 1}; +CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); +} +CACHE_SIZE_T int1e_rinv_cart(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { +FINT ng[] = {0, 0, 0, 0, 0, 1, 0, 1}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_rinv; +return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 1); +} +CACHE_SIZE_T int1e_rinv_sph(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { +FINT ng[] = {0, 0, 0, 0, 0, 1, 0, 1}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_rinv; +return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 1); +} +CACHE_SIZE_T int1e_rinv_spinor(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { +FINT ng[] = {0, 0, 0, 0, 0, 1, 0, 1}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_rinv; +return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 1); +} +ALL_CINT1E(int1e_rinv) +ALL_CINT1E_FORTRAN_(int1e_rinv) + +void CINTgout1e_int1e_drinv(dtype *gout, dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +FINT nf = envs->nf; +FINT nrys_roots = envs->nrys_roots; +FINT ix, iy, iz, n, i; +dtype *g0 = g; +dtype *g1 = g0 + envs->g_size * 3; +dtype *g2 = g1 + envs->g_size * 3; +G2E_D_J(g1, g0, envs->i_l+0, envs->j_l+0, 0, 0); +G2E_D_I(g2, g0, envs->i_l+0, envs->j_l+0, 0, 0); +for (ix = 0; ix < envs->g_size * 3; ix++) {g1[ix] += g2[ix];} +dtype s[3]; +for (n = 0; n < nf; n++) { +ix = idx[0+n*3]; +iy = idx[1+n*3]; +iz = idx[2+n*3]; +for (i = 0; i < 3; i++) { s[i] = 0; } +for (i = 0; i < nrys_roots; i++) { +s[0] += g1[ix+i] * g0[iy+i] * g0[iz+i]; +s[1] += g0[ix+i] * g1[iy+i] * g0[iz+i]; +s[2] += g0[ix+i] * g0[iy+i] * g1[iz+i]; +} +if (gout_empty) { +gout[n*3+0] = + s[0]; +gout[n*3+1] = + s[1]; +gout[n*3+2] = + s[2]; +} else { +gout[n*3+0] += + s[0]; +gout[n*3+1] += + s[1]; +gout[n*3+2] += + s[2]; +}}} +void int1e_drinv_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { +FINT ng[] = {1, 1, 0, 0, 1, 1, 0, 3}; +CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); +} +CACHE_SIZE_T int1e_drinv_cart(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { +FINT ng[] = {1, 1, 0, 0, 1, 1, 0, 3}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_drinv; +return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 1); +} +CACHE_SIZE_T int1e_drinv_sph(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { +FINT ng[] = {1, 1, 0, 0, 1, 1, 0, 3}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_drinv; +return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 1); +} +CACHE_SIZE_T int1e_drinv_spinor(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { +FINT ng[] = {1, 1, 0, 0, 1, 1, 0, 3}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_drinv; +return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 1); +} +ALL_CINT1E(int1e_drinv) +ALL_CINT1E_FORTRAN_(int1e_drinv) + + + + +#include +//#include + + +*/void CINTgout1e_int1e_ipovlp(dtype *gout, dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +FINT nf = envs->nf; +FINT ix, iy, iz, n; +dtype *g0 = g; +dtype *g1 = g0 + envs->g_size * 3; +dtype s[3]; +G1E_D_I(g1, g0, envs->i_l+0, envs->j_l, 0); +for (n = 0; n < nf; n++) { +ix = idx[0+n*3]; +iy = idx[1+n*3]; +iz = idx[2+n*3]; +s[0] = + g1[ix+0]*g0[iy+0]*g0[iz+0]; +s[1] = + g0[ix+0]*g1[iy+0]*g0[iz+0]; +s[2] = + g0[ix+0]*g0[iy+0]*g1[iz+0]; +if (gout_empty) { +gout[n*3+0] = + s[0]; +gout[n*3+1] = + s[1]; +gout[n*3+2] = + s[2]; +} else { +gout[n*3+0] += + s[0]; +gout[n*3+1] += + s[1]; +gout[n*3+2] += + s[2]; +}}} +/*void int1e_ipovlp_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { +FINT ng[] = {1, 0, 0, 0, 1, 1, 1, 3}; +CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); +} +CACHE_SIZE_T int1e_ipovlp_cart(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { +FINT ng[] = {1, 0, 0, 0, 1, 1, 1, 3}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_ipovlp; +return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 0); +} +*/ +CACHE_SIZE_T int1e_ipovlp_sph(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { + + WHICH_INTEGRAL = INT1E_OVLP_IP; +FINT ng[] = {1, 0, 0, 0, 1, 1, 1, 3}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +#ifdef __cplusplus +envs.f_gout = (void (*)(...))&CINTgout1e_int1e_ipovlp; +#else +envs.f_gout = &CINTgout1e_int1e_ipovlp; +#endif +return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 0); +} /* +CACHE_SIZE_T int1e_ipovlp_spinor(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { +FINT ng[] = {1, 0, 0, 0, 1, 1, 1, 3}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_ipovlp; +return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 0); +} +ALL_CINT1E(int1e_ipovlp) +ALL_CINT1E_FORTRAN_(int1e_ipovlp) + +void CINTgout1e_int1e_ovlpip(dtype *gout, dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +FINT nf = envs->nf; +FINT ix, iy, iz, n; +dtype *g0 = g; +dtype *g1 = g0 + envs->g_size * 3; +dtype s[3]; +G1E_D_J(g1, g0, envs->i_l+0, envs->j_l+0, 0); +for (n = 0; n < nf; n++) { +ix = idx[0+n*3]; +iy = idx[1+n*3]; +iz = idx[2+n*3]; +s[0] = + g1[ix+0]*g0[iy+0]*g0[iz+0]; +s[1] = + g0[ix+0]*g1[iy+0]*g0[iz+0]; +s[2] = + g0[ix+0]*g0[iy+0]*g1[iz+0]; +if (gout_empty) { +gout[n*3+0] = + s[0]; +gout[n*3+1] = + s[1]; +gout[n*3+2] = + s[2]; +} else { +gout[n*3+0] += + s[0]; +gout[n*3+1] += + s[1]; +gout[n*3+2] += + s[2]; +}}} +void int1e_ovlpip_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { +FINT ng[] = {0, 1, 0, 0, 1, 1, 1, 3}; +CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); +} +CACHE_SIZE_T int1e_ovlpip_cart(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { +FINT ng[] = {0, 1, 0, 0, 1, 1, 1, 3}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_ovlpip; +return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 0); +} +CACHE_SIZE_T int1e_ovlpip_sph(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { +FINT ng[] = {0, 1, 0, 0, 1, 1, 1, 3}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_ovlpip; +return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 0); +} +CACHE_SIZE_T int1e_ovlpip_spinor(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { +FINT ng[] = {0, 1, 0, 0, 1, 1, 1, 3}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_ovlpip; +return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 0); +} +ALL_CINT1E(int1e_ovlpip) +ALL_CINT1E_FORTRAN_(int1e_ovlpip) + +*/ +void CINTgout1e_int1e_ipkin(dtype *gout, dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +FINT nf = envs->nf; +FINT ix, iy, iz, n; +dtype *g0 = g; +dtype *g1 = g0 + envs->g_size * 3; +dtype *g2 = g1 + envs->g_size * 3; +dtype *g3 = g2 + envs->g_size * 3; +dtype *g4 = g3 + envs->g_size * 3; +dtype *g5 = g4 + envs->g_size * 3; +dtype *g6 = g5 + envs->g_size * 3; +dtype *g7 = g6 + envs->g_size * 3; +dtype s[27]; +G1E_D_J(g1, g0, envs->i_l+1, envs->j_l+0, 0); +G1E_D_J(g2, g0, envs->i_l+1, envs->j_l+1, 0); +G1E_D_J(g3, g2, envs->i_l+1, envs->j_l+0, 0); +G1E_D_I(g4, g0, envs->i_l+0, envs->j_l, 0); +G1E_D_I(g5, g1, envs->i_l+0, envs->j_l, 0); +G1E_D_I(g6, g2, envs->i_l+0, envs->j_l, 0); +G1E_D_I(g7, g3, envs->i_l+0, envs->j_l, 0); +for (n = 0; n < nf; n++) { +ix = idx[0+n*3]; +iy = idx[1+n*3]; +iz = idx[2+n*3]; +s[0] = + g7[ix+0]*g0[iy+0]*g0[iz+0]; +s[1] = + g6[ix+0]*g1[iy+0]*g0[iz+0]; +s[2] = + g6[ix+0]*g0[iy+0]*g1[iz+0]; +s[3] = + g5[ix+0]*g2[iy+0]*g0[iz+0]; +s[4] = + g4[ix+0]*g3[iy+0]*g0[iz+0]; +s[5] = + g4[ix+0]*g2[iy+0]*g1[iz+0]; +s[6] = + g5[ix+0]*g0[iy+0]*g2[iz+0]; +s[7] = + g4[ix+0]*g1[iy+0]*g2[iz+0]; +s[8] = + g4[ix+0]*g0[iy+0]*g3[iz+0]; +s[9] = + g3[ix+0]*g4[iy+0]*g0[iz+0]; +s[10] = + g2[ix+0]*g5[iy+0]*g0[iz+0]; +s[11] = + g2[ix+0]*g4[iy+0]*g1[iz+0]; +s[12] = + g1[ix+0]*g6[iy+0]*g0[iz+0]; +s[13] = + g0[ix+0]*g7[iy+0]*g0[iz+0]; +s[14] = + g0[ix+0]*g6[iy+0]*g1[iz+0]; +s[15] = + g1[ix+0]*g4[iy+0]*g2[iz+0]; +s[16] = + g0[ix+0]*g5[iy+0]*g2[iz+0]; +s[17] = + g0[ix+0]*g4[iy+0]*g3[iz+0]; +s[18] = + g3[ix+0]*g0[iy+0]*g4[iz+0]; +s[19] = + g2[ix+0]*g1[iy+0]*g4[iz+0]; +s[20] = + g2[ix+0]*g0[iy+0]*g5[iz+0]; +s[21] = + g1[ix+0]*g2[iy+0]*g4[iz+0]; +s[22] = + g0[ix+0]*g3[iy+0]*g4[iz+0]; +s[23] = + g0[ix+0]*g2[iy+0]*g5[iz+0]; +s[24] = + g1[ix+0]*g0[iy+0]*g6[iz+0]; +s[25] = + g0[ix+0]*g1[iy+0]*g6[iz+0]; +s[26] = + g0[ix+0]*g0[iy+0]*g7[iz+0]; +if (gout_empty) { +gout[n*3+0] = - s[0] - s[4] - s[8]; +gout[n*3+1] = - s[9] - s[13] - s[17]; +gout[n*3+2] = - s[18] - s[22] - s[26]; +} else { +gout[n*3+0] += - s[0] - s[4] - s[8]; +gout[n*3+1] += - s[9] - s[13] - s[17]; +gout[n*3+2] += - s[18] - s[22] - s[26]; +}}} +/* +void int1e_ipkin_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { +FINT ng[] = {1, 2, 0, 0, 3, 1, 1, 3}; +CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); +} +CACHE_SIZE_T int1e_ipkin_cart(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { +FINT ng[] = {1, 2, 0, 0, 3, 1, 1, 3}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_ipkin; +envs.common_factor *= 0.5; +return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 0); +} +*/ +CACHE_SIZE_T int1e_ipkin_sph(dtype *out, FINT *dims, FINT *shls, + FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { + WHICH_INTEGRAL = INT1E_KIN_IP; + FINT ng[] = {1, 2, 0, 0, 3, 1, 1, 3}; + CINTEnvVars envs; + CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); + + #ifdef __cplusplus + envs.f_gout = (void (*)(...))&CINTgout1e_int1e_ipkin; + #else + envs.f_gout = &CINTgout1e_int1e_ipkin; + #endif + envs.common_factor *= 0.5; + return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 0); +} /* +CACHE_SIZE_T int1e_ipkin_spinor(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { +FINT ng[] = {1, 2, 0, 0, 3, 1, 1, 3}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_ipkin; +envs.common_factor *= 0.5; +return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 0); +} +ALL_CINT1E(int1e_ipkin) +ALL_CINT1E_FORTRAN_(int1e_ipkin) + +void CINTgout1e_int1e_kinip(dtype *gout, dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +FINT nf = envs->nf; +FINT ix, iy, iz, n; +dtype *g0 = g; +dtype *g1 = g0 + envs->g_size * 3; +dtype *g2 = g1 + envs->g_size * 3; +dtype *g3 = g2 + envs->g_size * 3; +dtype *g4 = g3 + envs->g_size * 3; +dtype *g5 = g4 + envs->g_size * 3; +dtype *g6 = g5 + envs->g_size * 3; +dtype *g7 = g6 + envs->g_size * 3; +dtype s[27]; +G1E_D_J(g1, g0, envs->i_l+0, envs->j_l+0, 0); +G1E_D_J(g2, g0, envs->i_l+0, envs->j_l+1, 0); +G1E_D_J(g3, g2, envs->i_l+0, envs->j_l+0, 0); +G1E_D_J(g4, g0, envs->i_l+0, envs->j_l+2, 0); +G1E_D_J(g5, g4, envs->i_l+0, envs->j_l+0, 0); +G1E_D_J(g6, g4, envs->i_l+0, envs->j_l+1, 0); +G1E_D_J(g7, g6, envs->i_l+0, envs->j_l+0, 0); +for (n = 0; n < nf; n++) { +ix = idx[0+n*3]; +iy = idx[1+n*3]; +iz = idx[2+n*3]; +s[0] = + g7[ix+0]*g0[iy+0]*g0[iz+0]; +s[1] = + g6[ix+0]*g1[iy+0]*g0[iz+0]; +s[2] = + g6[ix+0]*g0[iy+0]*g1[iz+0]; +s[3] = + g5[ix+0]*g2[iy+0]*g0[iz+0]; +s[4] = + g4[ix+0]*g3[iy+0]*g0[iz+0]; +s[5] = + g4[ix+0]*g2[iy+0]*g1[iz+0]; +s[6] = + g5[ix+0]*g0[iy+0]*g2[iz+0]; +s[7] = + g4[ix+0]*g1[iy+0]*g2[iz+0]; +s[8] = + g4[ix+0]*g0[iy+0]*g3[iz+0]; +s[9] = + g3[ix+0]*g4[iy+0]*g0[iz+0]; +s[10] = + g2[ix+0]*g5[iy+0]*g0[iz+0]; +s[11] = + g2[ix+0]*g4[iy+0]*g1[iz+0]; +s[12] = + g1[ix+0]*g6[iy+0]*g0[iz+0]; +s[13] = + g0[ix+0]*g7[iy+0]*g0[iz+0]; +s[14] = + g0[ix+0]*g6[iy+0]*g1[iz+0]; +s[15] = + g1[ix+0]*g4[iy+0]*g2[iz+0]; +s[16] = + g0[ix+0]*g5[iy+0]*g2[iz+0]; +s[17] = + g0[ix+0]*g4[iy+0]*g3[iz+0]; +s[18] = + g3[ix+0]*g0[iy+0]*g4[iz+0]; +s[19] = + g2[ix+0]*g1[iy+0]*g4[iz+0]; +s[20] = + g2[ix+0]*g0[iy+0]*g5[iz+0]; +s[21] = + g1[ix+0]*g2[iy+0]*g4[iz+0]; +s[22] = + g0[ix+0]*g3[iy+0]*g4[iz+0]; +s[23] = + g0[ix+0]*g2[iy+0]*g5[iz+0]; +s[24] = + g1[ix+0]*g0[iy+0]*g6[iz+0]; +s[25] = + g0[ix+0]*g1[iy+0]*g6[iz+0]; +s[26] = + g0[ix+0]*g0[iy+0]*g7[iz+0]; +if (gout_empty) { +gout[n*3+0] = - s[0] - s[12] - s[24]; +gout[n*3+1] = - s[1] - s[13] - s[25]; +gout[n*3+2] = - s[2] - s[14] - s[26]; +} else { +gout[n*3+0] += - s[0] - s[12] - s[24]; +gout[n*3+1] += - s[1] - s[13] - s[25]; +gout[n*3+2] += - s[2] - s[14] - s[26]; +}}} +void int1e_kinip_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { +FINT ng[] = {0, 3, 0, 0, 3, 1, 1, 3}; +CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); +} +CACHE_SIZE_T int1e_kinip_cart(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { +FINT ng[] = {0, 3, 0, 0, 3, 1, 1, 3}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_kinip; +envs.common_factor *= 0.5; +return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 0); +} +CACHE_SIZE_T int1e_kinip_sph(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { +FINT ng[] = {0, 3, 0, 0, 3, 1, 1, 3}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_kinip; +envs.common_factor *= 0.5; +return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 0); +} +CACHE_SIZE_T int1e_kinip_spinor(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { +FINT ng[] = {0, 3, 0, 0, 3, 1, 1, 3}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_kinip; +envs.common_factor *= 0.5; +return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 0); +} +ALL_CINT1E(int1e_kinip) +ALL_CINT1E_FORTRAN_(int1e_kinip) + +*/void CINTgout1e_int1e_ipnuc(dtype *gout, dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +FINT nf = envs->nf; +FINT nrys_roots = envs->nrys_roots; +FINT ix, iy, iz, n, i; +dtype *g0 = g; +dtype *g1 = g0 + envs->g_size * 3; +G2E_D_I(g1, g0, envs->i_l+0, envs->j_l, 0, 0); +dtype s[3]; +for (n = 0; n < nf; n++) { +ix = idx[0+n*3]; +iy = idx[1+n*3]; +iz = idx[2+n*3]; +for (i = 0; i < 3; i++) { s[i] = 0; } +for (i = 0; i < nrys_roots; i++) { +s[0] += g1[ix+i] * g0[iy+i] * g0[iz+i]; +s[1] += g0[ix+i] * g1[iy+i] * g0[iz+i]; +s[2] += g0[ix+i] * g0[iy+i] * g1[iz+i]; +} +if (gout_empty) { +gout[n*3+0] = + s[0]; +gout[n*3+1] = + s[1]; +gout[n*3+2] = + s[2]; +} else { +gout[n*3+0] += + s[0]; +gout[n*3+1] += + s[1]; +gout[n*3+2] += + s[2]; +}}}/* +void int1e_ipnuc_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { +FINT ng[] = {1, 0, 0, 0, 1, 1, 0, 3}; +CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); +} +CACHE_SIZE_T int1e_ipnuc_cart(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { +FINT ng[] = {1, 0, 0, 0, 1, 1, 0, 3}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_ipnuc; +return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 2); +} +*/ +CACHE_SIZE_T int1e_ipnuc_sph(dtype *out, FINT *dims, FINT *shls, + FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { + + //printf("int1e_ipnuc_sph\n"); + + //int ish= shls[0]; + //int jsh = shls[1]; + //printf("ish,jsh %d %d", ish, jsh); + //FINT i_prim = bas(NPRIM_OF, ish); + //FINT j_prim = bas(NPRIM_OF, jsh); + //printf("i_primt/j_prim, %d %d\n", i_prim, j_prim); + + WHICH_INTEGRAL = INT1E_NUC_IP; + FINT ng[] = {1, 0, 0, 0, 1, 1, 0, 3}; + CINTEnvVars envs; + CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); + return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 2); +}/* +CACHE_SIZE_T int1e_ipnuc_spinor(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { +FINT ng[] = {1, 0, 0, 0, 1, 1, 0, 3}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_ipnuc; +return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 2); +} +ALL_CINT1E(int1e_ipnuc) +ALL_CINT1E_FORTRAN_(int1e_ipnuc) + +*/void CINTgout1e_int1e_iprinv(dtype *gout, dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +FINT nf = envs->nf; +FINT nrys_roots = envs->nrys_roots; +FINT ix, iy, iz, n, i; +dtype *g0 = g; +dtype *g1 = g0 + envs->g_size * 3; +G2E_D_I(g1, g0, envs->i_l+0, envs->j_l, 0, 0); +dtype s[3]; +for (n = 0; n < nf; n++) { +ix = idx[0+n*3]; +iy = idx[1+n*3]; +iz = idx[2+n*3]; +for (i = 0; i < 3; i++) { s[i] = 0; } +for (i = 0; i < nrys_roots; i++) { +s[0] += g1[ix+i] * g0[iy+i] * g0[iz+i]; +s[1] += g0[ix+i] * g1[iy+i] * g0[iz+i]; +s[2] += g0[ix+i] * g0[iy+i] * g1[iz+i]; +} +if (gout_empty) { +gout[n*3+0] = + s[0]; +gout[n*3+1] = + s[1]; +gout[n*3+2] = + s[2]; +} else { +gout[n*3+0] += + s[0]; +gout[n*3+1] += + s[1]; +gout[n*3+2] += + s[2]; +}}}/* +void int1e_iprinv_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { +FINT ng[] = {1, 0, 0, 0, 1, 1, 0, 3}; +CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); +} +CACHE_SIZE_T int1e_iprinv_cart(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { +FINT ng[] = {1, 0, 0, 0, 1, 1, 0, 3}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_iprinv; +return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 1); +} +*/CACHE_SIZE_T int1e_iprinv_sph(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { +FINT ng[] = {1, 0, 0, 0, 1, 1, 0, 3}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +#ifdef __cplusplus +envs.f_gout = (void (*)(...))&CINTgout1e_int1e_iprinv; +#else +envs.f_gout = &CINTgout1e_int1e_iprinv; +#endif +return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 1); +}/* +CACHE_SIZE_T int1e_iprinv_spinor(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { +FINT ng[] = {1, 0, 0, 0, 1, 1, 0, 3}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_iprinv; +return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 1); +} +ALL_CINT1E(int1e_iprinv) +ALL_CINT1E_FORTRAN_(int1e_iprinv) + +void CINTgout1e_int1e_ipspnucsp(dtype *gout, dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +FINT nf = envs->nf; +FINT nrys_roots = envs->nrys_roots; +FINT ix, iy, iz, n, i; +dtype *g0 = g; +dtype *g1 = g0 + envs->g_size * 3; +dtype *g2 = g1 + envs->g_size * 3; +dtype *g3 = g2 + envs->g_size * 3; +dtype *g4 = g3 + envs->g_size * 3; +dtype *g5 = g4 + envs->g_size * 3; +dtype *g6 = g5 + envs->g_size * 3; +dtype *g7 = g6 + envs->g_size * 3; +G2E_D_J(g1, g0, envs->i_l+2, envs->j_l+0, 0, 0); +G2E_D_I(g2, g0, envs->i_l+1, envs->j_l, 0, 0); +G2E_D_I(g3, g1, envs->i_l+1, envs->j_l, 0, 0); +G2E_D_I(g4, g0, envs->i_l+0, envs->j_l, 0, 0); +G2E_D_I(g5, g1, envs->i_l+0, envs->j_l, 0, 0); +G2E_D_I(g6, g2, envs->i_l+0, envs->j_l, 0, 0); +G2E_D_I(g7, g3, envs->i_l+0, envs->j_l, 0, 0); +dtype s[27]; +for (n = 0; n < nf; n++) { +ix = idx[0+n*3]; +iy = idx[1+n*3]; +iz = idx[2+n*3]; +for (i = 0; i < 27; i++) { s[i] = 0; } +for (i = 0; i < nrys_roots; i++) { +s[0] += g7[ix+i] * g0[iy+i] * g0[iz+i]; +s[1] += g6[ix+i] * g1[iy+i] * g0[iz+i]; +s[2] += g6[ix+i] * g0[iy+i] * g1[iz+i]; +s[3] += g5[ix+i] * g2[iy+i] * g0[iz+i]; +s[4] += g4[ix+i] * g3[iy+i] * g0[iz+i]; +s[5] += g4[ix+i] * g2[iy+i] * g1[iz+i]; +s[6] += g5[ix+i] * g0[iy+i] * g2[iz+i]; +s[7] += g4[ix+i] * g1[iy+i] * g2[iz+i]; +s[8] += g4[ix+i] * g0[iy+i] * g3[iz+i]; +s[9] += g3[ix+i] * g4[iy+i] * g0[iz+i]; +s[10] += g2[ix+i] * g5[iy+i] * g0[iz+i]; +s[11] += g2[ix+i] * g4[iy+i] * g1[iz+i]; +s[12] += g1[ix+i] * g6[iy+i] * g0[iz+i]; +s[13] += g0[ix+i] * g7[iy+i] * g0[iz+i]; +s[14] += g0[ix+i] * g6[iy+i] * g1[iz+i]; +s[15] += g1[ix+i] * g4[iy+i] * g2[iz+i]; +s[16] += g0[ix+i] * g5[iy+i] * g2[iz+i]; +s[17] += g0[ix+i] * g4[iy+i] * g3[iz+i]; +s[18] += g3[ix+i] * g0[iy+i] * g4[iz+i]; +s[19] += g2[ix+i] * g1[iy+i] * g4[iz+i]; +s[20] += g2[ix+i] * g0[iy+i] * g5[iz+i]; +s[21] += g1[ix+i] * g2[iy+i] * g4[iz+i]; +s[22] += g0[ix+i] * g3[iy+i] * g4[iz+i]; +s[23] += g0[ix+i] * g2[iy+i] * g5[iz+i]; +s[24] += g1[ix+i] * g0[iy+i] * g6[iz+i]; +s[25] += g0[ix+i] * g1[iy+i] * g6[iz+i]; +s[26] += g0[ix+i] * g0[iy+i] * g7[iz+i]; +} +if (gout_empty) { +gout[n*12+0] = + s[11] - s[19]; +gout[n*12+1] = + s[18] - s[2]; +gout[n*12+2] = + s[1] - s[9]; +gout[n*12+3] = + s[0] + s[10] + s[20]; +gout[n*12+4] = + s[14] - s[22]; +gout[n*12+5] = + s[21] - s[5]; +gout[n*12+6] = + s[4] - s[12]; +gout[n*12+7] = + s[3] + s[13] + s[23]; +gout[n*12+8] = + s[17] - s[25]; +gout[n*12+9] = + s[24] - s[8]; +gout[n*12+10] = + s[7] - s[15]; +gout[n*12+11] = + s[6] + s[16] + s[26]; +} else { +gout[n*12+0] += + s[11] - s[19]; +gout[n*12+1] += + s[18] - s[2]; +gout[n*12+2] += + s[1] - s[9]; +gout[n*12+3] += + s[0] + s[10] + s[20]; +gout[n*12+4] += + s[14] - s[22]; +gout[n*12+5] += + s[21] - s[5]; +gout[n*12+6] += + s[4] - s[12]; +gout[n*12+7] += + s[3] + s[13] + s[23]; +gout[n*12+8] += + s[17] - s[25]; +gout[n*12+9] += + s[24] - s[8]; +gout[n*12+10] += + s[7] - s[15]; +gout[n*12+11] += + s[6] + s[16] + s[26]; +}}} +void int1e_ipspnucsp_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { +FINT ng[] = {2, 1, 0, 0, 3, 4, 0, 3}; +CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); +} +CACHE_SIZE_T int1e_ipspnucsp_cart(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { +FINT ng[] = {2, 1, 0, 0, 3, 4, 0, 3}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_ipspnucsp; +return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 2); +} +CACHE_SIZE_T int1e_ipspnucsp_sph(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { +FINT ng[] = {2, 1, 0, 0, 3, 4, 0, 3}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_ipspnucsp; +return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 2); +} +CACHE_SIZE_T int1e_ipspnucsp_spinor(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { +FINT ng[] = {2, 1, 0, 0, 3, 4, 0, 3}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_ipspnucsp; +return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_si_1e, 2); +} +ALL_CINT1E(int1e_ipspnucsp) +ALL_CINT1E_FORTRAN_(int1e_ipspnucsp) + +void CINTgout1e_int1e_ipsprinvsp(dtype *gout, dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +FINT nf = envs->nf; +FINT nrys_roots = envs->nrys_roots; +FINT ix, iy, iz, n, i; +dtype *g0 = g; +dtype *g1 = g0 + envs->g_size * 3; +dtype *g2 = g1 + envs->g_size * 3; +dtype *g3 = g2 + envs->g_size * 3; +dtype *g4 = g3 + envs->g_size * 3; +dtype *g5 = g4 + envs->g_size * 3; +dtype *g6 = g5 + envs->g_size * 3; +dtype *g7 = g6 + envs->g_size * 3; +G2E_D_J(g1, g0, envs->i_l+2, envs->j_l+0, 0, 0); +G2E_D_I(g2, g0, envs->i_l+1, envs->j_l, 0, 0); +G2E_D_I(g3, g1, envs->i_l+1, envs->j_l, 0, 0); +G2E_D_I(g4, g0, envs->i_l+0, envs->j_l, 0, 0); +G2E_D_I(g5, g1, envs->i_l+0, envs->j_l, 0, 0); +G2E_D_I(g6, g2, envs->i_l+0, envs->j_l, 0, 0); +G2E_D_I(g7, g3, envs->i_l+0, envs->j_l, 0, 0); +dtype s[27]; +for (n = 0; n < nf; n++) { +ix = idx[0+n*3]; +iy = idx[1+n*3]; +iz = idx[2+n*3]; +for (i = 0; i < 27; i++) { s[i] = 0; } +for (i = 0; i < nrys_roots; i++) { +s[0] += g7[ix+i] * g0[iy+i] * g0[iz+i]; +s[1] += g6[ix+i] * g1[iy+i] * g0[iz+i]; +s[2] += g6[ix+i] * g0[iy+i] * g1[iz+i]; +s[3] += g5[ix+i] * g2[iy+i] * g0[iz+i]; +s[4] += g4[ix+i] * g3[iy+i] * g0[iz+i]; +s[5] += g4[ix+i] * g2[iy+i] * g1[iz+i]; +s[6] += g5[ix+i] * g0[iy+i] * g2[iz+i]; +s[7] += g4[ix+i] * g1[iy+i] * g2[iz+i]; +s[8] += g4[ix+i] * g0[iy+i] * g3[iz+i]; +s[9] += g3[ix+i] * g4[iy+i] * g0[iz+i]; +s[10] += g2[ix+i] * g5[iy+i] * g0[iz+i]; +s[11] += g2[ix+i] * g4[iy+i] * g1[iz+i]; +s[12] += g1[ix+i] * g6[iy+i] * g0[iz+i]; +s[13] += g0[ix+i] * g7[iy+i] * g0[iz+i]; +s[14] += g0[ix+i] * g6[iy+i] * g1[iz+i]; +s[15] += g1[ix+i] * g4[iy+i] * g2[iz+i]; +s[16] += g0[ix+i] * g5[iy+i] * g2[iz+i]; +s[17] += g0[ix+i] * g4[iy+i] * g3[iz+i]; +s[18] += g3[ix+i] * g0[iy+i] * g4[iz+i]; +s[19] += g2[ix+i] * g1[iy+i] * g4[iz+i]; +s[20] += g2[ix+i] * g0[iy+i] * g5[iz+i]; +s[21] += g1[ix+i] * g2[iy+i] * g4[iz+i]; +s[22] += g0[ix+i] * g3[iy+i] * g4[iz+i]; +s[23] += g0[ix+i] * g2[iy+i] * g5[iz+i]; +s[24] += g1[ix+i] * g0[iy+i] * g6[iz+i]; +s[25] += g0[ix+i] * g1[iy+i] * g6[iz+i]; +s[26] += g0[ix+i] * g0[iy+i] * g7[iz+i]; +} +if (gout_empty) { +gout[n*12+0] = + s[11] - s[19]; +gout[n*12+1] = + s[18] - s[2]; +gout[n*12+2] = + s[1] - s[9]; +gout[n*12+3] = + s[0] + s[10] + s[20]; +gout[n*12+4] = + s[14] - s[22]; +gout[n*12+5] = + s[21] - s[5]; +gout[n*12+6] = + s[4] - s[12]; +gout[n*12+7] = + s[3] + s[13] + s[23]; +gout[n*12+8] = + s[17] - s[25]; +gout[n*12+9] = + s[24] - s[8]; +gout[n*12+10] = + s[7] - s[15]; +gout[n*12+11] = + s[6] + s[16] + s[26]; +} else { +gout[n*12+0] += + s[11] - s[19]; +gout[n*12+1] += + s[18] - s[2]; +gout[n*12+2] += + s[1] - s[9]; +gout[n*12+3] += + s[0] + s[10] + s[20]; +gout[n*12+4] += + s[14] - s[22]; +gout[n*12+5] += + s[21] - s[5]; +gout[n*12+6] += + s[4] - s[12]; +gout[n*12+7] += + s[3] + s[13] + s[23]; +gout[n*12+8] += + s[17] - s[25]; +gout[n*12+9] += + s[24] - s[8]; +gout[n*12+10] += + s[7] - s[15]; +gout[n*12+11] += + s[6] + s[16] + s[26]; +}}} +void int1e_ipsprinvsp_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { +FINT ng[] = {2, 1, 0, 0, 3, 4, 0, 3}; +CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); +} +CACHE_SIZE_T int1e_ipsprinvsp_cart(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { +FINT ng[] = {2, 1, 0, 0, 3, 4, 0, 3}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_ipsprinvsp; +return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 1); +} +CACHE_SIZE_T int1e_ipsprinvsp_sph(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { +FINT ng[] = {2, 1, 0, 0, 3, 4, 0, 3}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_ipsprinvsp; +return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 1); +} +CACHE_SIZE_T int1e_ipsprinvsp_spinor(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { +FINT ng[] = {2, 1, 0, 0, 3, 4, 0, 3}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_ipsprinvsp; +return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_si_1e, 1); +} +ALL_CINT1E(int1e_ipsprinvsp) +ALL_CINT1E_FORTRAN_(int1e_ipsprinvsp) + +void CINTgout1e_int1e_ippnucp(dtype *gout, dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +FINT nf = envs->nf; +FINT nrys_roots = envs->nrys_roots; +FINT ix, iy, iz, n, i; +dtype *g0 = g; +dtype *g1 = g0 + envs->g_size * 3; +dtype *g2 = g1 + envs->g_size * 3; +dtype *g3 = g2 + envs->g_size * 3; +dtype *g4 = g3 + envs->g_size * 3; +dtype *g5 = g4 + envs->g_size * 3; +dtype *g6 = g5 + envs->g_size * 3; +dtype *g7 = g6 + envs->g_size * 3; +G2E_D_J(g1, g0, envs->i_l+2, envs->j_l+0, 0, 0); +G2E_D_I(g2, g0, envs->i_l+1, envs->j_l, 0, 0); +G2E_D_I(g3, g1, envs->i_l+1, envs->j_l, 0, 0); +G2E_D_I(g4, g0, envs->i_l+0, envs->j_l, 0, 0); +G2E_D_I(g5, g1, envs->i_l+0, envs->j_l, 0, 0); +G2E_D_I(g6, g2, envs->i_l+0, envs->j_l, 0, 0); +G2E_D_I(g7, g3, envs->i_l+0, envs->j_l, 0, 0); +dtype s[27]; +for (n = 0; n < nf; n++) { +ix = idx[0+n*3]; +iy = idx[1+n*3]; +iz = idx[2+n*3]; +for (i = 0; i < 27; i++) { s[i] = 0; } +for (i = 0; i < nrys_roots; i++) { +s[0] += g7[ix+i] * g0[iy+i] * g0[iz+i]; +s[1] += g6[ix+i] * g1[iy+i] * g0[iz+i]; +s[2] += g6[ix+i] * g0[iy+i] * g1[iz+i]; +s[3] += g5[ix+i] * g2[iy+i] * g0[iz+i]; +s[4] += g4[ix+i] * g3[iy+i] * g0[iz+i]; +s[5] += g4[ix+i] * g2[iy+i] * g1[iz+i]; +s[6] += g5[ix+i] * g0[iy+i] * g2[iz+i]; +s[7] += g4[ix+i] * g1[iy+i] * g2[iz+i]; +s[8] += g4[ix+i] * g0[iy+i] * g3[iz+i]; +s[9] += g3[ix+i] * g4[iy+i] * g0[iz+i]; +s[10] += g2[ix+i] * g5[iy+i] * g0[iz+i]; +s[11] += g2[ix+i] * g4[iy+i] * g1[iz+i]; +s[12] += g1[ix+i] * g6[iy+i] * g0[iz+i]; +s[13] += g0[ix+i] * g7[iy+i] * g0[iz+i]; +s[14] += g0[ix+i] * g6[iy+i] * g1[iz+i]; +s[15] += g1[ix+i] * g4[iy+i] * g2[iz+i]; +s[16] += g0[ix+i] * g5[iy+i] * g2[iz+i]; +s[17] += g0[ix+i] * g4[iy+i] * g3[iz+i]; +s[18] += g3[ix+i] * g0[iy+i] * g4[iz+i]; +s[19] += g2[ix+i] * g1[iy+i] * g4[iz+i]; +s[20] += g2[ix+i] * g0[iy+i] * g5[iz+i]; +s[21] += g1[ix+i] * g2[iy+i] * g4[iz+i]; +s[22] += g0[ix+i] * g3[iy+i] * g4[iz+i]; +s[23] += g0[ix+i] * g2[iy+i] * g5[iz+i]; +s[24] += g1[ix+i] * g0[iy+i] * g6[iz+i]; +s[25] += g0[ix+i] * g1[iy+i] * g6[iz+i]; +s[26] += g0[ix+i] * g0[iy+i] * g7[iz+i]; +} +if (gout_empty) { +gout[n*3+0] = + s[0] + s[4] + s[8]; +gout[n*3+1] = + s[9] + s[13] + s[17]; +gout[n*3+2] = + s[18] + s[22] + s[26]; +} else { +gout[n*3+0] += + s[0] + s[4] + s[8]; +gout[n*3+1] += + s[9] + s[13] + s[17]; +gout[n*3+2] += + s[18] + s[22] + s[26]; +}}} +void int1e_ippnucp_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { +FINT ng[] = {2, 1, 0, 0, 3, 1, 0, 3}; +CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); +} +CACHE_SIZE_T int1e_ippnucp_cart(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { +FINT ng[] = {2, 1, 0, 0, 3, 1, 0, 3}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_ippnucp; +return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 2); +} +CACHE_SIZE_T int1e_ippnucp_sph(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { +FINT ng[] = {2, 1, 0, 0, 3, 1, 0, 3}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_ippnucp; +return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 2); +} +CACHE_SIZE_T int1e_ippnucp_spinor(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { +FINT ng[] = {2, 1, 0, 0, 3, 1, 0, 3}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_ippnucp; +return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 2); +} +ALL_CINT1E(int1e_ippnucp) +ALL_CINT1E_FORTRAN_(int1e_ippnucp) + +void CINTgout1e_int1e_ipprinvp(dtype *gout, dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +FINT nf = envs->nf; +FINT nrys_roots = envs->nrys_roots; +FINT ix, iy, iz, n, i; +dtype *g0 = g; +dtype *g1 = g0 + envs->g_size * 3; +dtype *g2 = g1 + envs->g_size * 3; +dtype *g3 = g2 + envs->g_size * 3; +dtype *g4 = g3 + envs->g_size * 3; +dtype *g5 = g4 + envs->g_size * 3; +dtype *g6 = g5 + envs->g_size * 3; +dtype *g7 = g6 + envs->g_size * 3; +G2E_D_J(g1, g0, envs->i_l+2, envs->j_l+0, 0, 0); +G2E_D_I(g2, g0, envs->i_l+1, envs->j_l, 0, 0); +G2E_D_I(g3, g1, envs->i_l+1, envs->j_l, 0, 0); +G2E_D_I(g4, g0, envs->i_l+0, envs->j_l, 0, 0); +G2E_D_I(g5, g1, envs->i_l+0, envs->j_l, 0, 0); +G2E_D_I(g6, g2, envs->i_l+0, envs->j_l, 0, 0); +G2E_D_I(g7, g3, envs->i_l+0, envs->j_l, 0, 0); +dtype s[27]; +for (n = 0; n < nf; n++) { +ix = idx[0+n*3]; +iy = idx[1+n*3]; +iz = idx[2+n*3]; +for (i = 0; i < 27; i++) { s[i] = 0; } +for (i = 0; i < nrys_roots; i++) { +s[0] += g7[ix+i] * g0[iy+i] * g0[iz+i]; +s[1] += g6[ix+i] * g1[iy+i] * g0[iz+i]; +s[2] += g6[ix+i] * g0[iy+i] * g1[iz+i]; +s[3] += g5[ix+i] * g2[iy+i] * g0[iz+i]; +s[4] += g4[ix+i] * g3[iy+i] * g0[iz+i]; +s[5] += g4[ix+i] * g2[iy+i] * g1[iz+i]; +s[6] += g5[ix+i] * g0[iy+i] * g2[iz+i]; +s[7] += g4[ix+i] * g1[iy+i] * g2[iz+i]; +s[8] += g4[ix+i] * g0[iy+i] * g3[iz+i]; +s[9] += g3[ix+i] * g4[iy+i] * g0[iz+i]; +s[10] += g2[ix+i] * g5[iy+i] * g0[iz+i]; +s[11] += g2[ix+i] * g4[iy+i] * g1[iz+i]; +s[12] += g1[ix+i] * g6[iy+i] * g0[iz+i]; +s[13] += g0[ix+i] * g7[iy+i] * g0[iz+i]; +s[14] += g0[ix+i] * g6[iy+i] * g1[iz+i]; +s[15] += g1[ix+i] * g4[iy+i] * g2[iz+i]; +s[16] += g0[ix+i] * g5[iy+i] * g2[iz+i]; +s[17] += g0[ix+i] * g4[iy+i] * g3[iz+i]; +s[18] += g3[ix+i] * g0[iy+i] * g4[iz+i]; +s[19] += g2[ix+i] * g1[iy+i] * g4[iz+i]; +s[20] += g2[ix+i] * g0[iy+i] * g5[iz+i]; +s[21] += g1[ix+i] * g2[iy+i] * g4[iz+i]; +s[22] += g0[ix+i] * g3[iy+i] * g4[iz+i]; +s[23] += g0[ix+i] * g2[iy+i] * g5[iz+i]; +s[24] += g1[ix+i] * g0[iy+i] * g6[iz+i]; +s[25] += g0[ix+i] * g1[iy+i] * g6[iz+i]; +s[26] += g0[ix+i] * g0[iy+i] * g7[iz+i]; +} +if (gout_empty) { +gout[n*3+0] = + s[0] + s[4] + s[8]; +gout[n*3+1] = + s[9] + s[13] + s[17]; +gout[n*3+2] = + s[18] + s[22] + s[26]; +} else { +gout[n*3+0] += + s[0] + s[4] + s[8]; +gout[n*3+1] += + s[9] + s[13] + s[17]; +gout[n*3+2] += + s[18] + s[22] + s[26]; +}}} +void int1e_ipprinvp_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { +FINT ng[] = {2, 1, 0, 0, 3, 1, 0, 3}; +CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); +} +CACHE_SIZE_T int1e_ipprinvp_cart(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { +FINT ng[] = {2, 1, 0, 0, 3, 1, 0, 3}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_ipprinvp; +return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 1); +} +CACHE_SIZE_T int1e_ipprinvp_sph(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { +FINT ng[] = {2, 1, 0, 0, 3, 1, 0, 3}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_ipprinvp; +return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 1); +} +CACHE_SIZE_T int1e_ipprinvp_spinor(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { +FINT ng[] = {2, 1, 0, 0, 3, 1, 0, 3}; +CINTEnvVars envs; +CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout1e_int1e_ipprinvp; +return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 1); +} */ +ALL_CINT1E(int1e_ipprinvp) +ALL_CINT1E_FORTRAN_(int1e_ipprinvp) + + + + +#include +//#include + + +void CINTgout2e_int2e_ip1(dtype *gout, + dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { + //printf("inside cintgout2e_int2e_ip1\n"); + FINT nf = envs->nf; + //printf("nf %d\n", nf); + FINT nrys_roots = envs->nrys_roots; + FINT ix, iy, iz, i, n; + dtype *g0 = g; + dtype *g1 = g0 + envs->g_size * 3; + G2E_D_I(g1, g0, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); + dtype s[3]; + //printf("before for loop;\n"); + for (n = 0; n < nf; n++) { + //printf("for loop: %d / %d root=%d\n", n, nf, nrys_roots); + ix = idx[0+n*3]; + iy = idx[1+n*3]; + iz = idx[2+n*3]; + //printf("before switch\n"); + switch (nrys_roots) { + case 1: + //printf("case 1\n"); + s[0] = + g1[ix+0]*g0[iy+0]*g0[iz+0]; + s[1] = + g0[ix+0]*g1[iy+0]*g0[iz+0]; + s[2] = + g0[ix+0]*g0[iy+0]*g1[iz+0]; + break; + case 2: + //printf("case 2\n"); + s[0] = + g1[ix+0]*g0[iy+0]*g0[iz+0]+ g1[ix+1]*g0[iy+1]*g0[iz+1]; + s[1] = + g0[ix+0]*g1[iy+0]*g0[iz+0]+ g0[ix+1]*g1[iy+1]*g0[iz+1]; + s[2] = + g0[ix+0]*g0[iy+0]*g1[iz+0]+ g0[ix+1]*g0[iy+1]*g1[iz+1]; + break; + case 3: + //printf("case 3\n"); + s[0] = + g1[ix+0]*g0[iy+0]*g0[iz+0]+ g1[ix+1]*g0[iy+1]*g0[iz+1]+ g1[ix+2]*g0[iy+2]*g0[iz+2]; + s[1] = + g0[ix+0]*g1[iy+0]*g0[iz+0]+ g0[ix+1]*g1[iy+1]*g0[iz+1]+ g0[ix+2]*g1[iy+2]*g0[iz+2]; + s[2] = + g0[ix+0]*g0[iy+0]*g1[iz+0]+ g0[ix+1]*g0[iy+1]*g1[iz+1]+ g0[ix+2]*g0[iy+2]*g1[iz+2]; + break; + case 4: + //printf("case 4\n"); + s[0] = + g1[ix+0]*g0[iy+0]*g0[iz+0]+ g1[ix+1]*g0[iy+1]*g0[iz+1]+ g1[ix+2]*g0[iy+2]*g0[iz+2]+ g1[ix+3]*g0[iy+3]*g0[iz+3]; + s[1] = + g0[ix+0]*g1[iy+0]*g0[iz+0]+ g0[ix+1]*g1[iy+1]*g0[iz+1]+ g0[ix+2]*g1[iy+2]*g0[iz+2]+ g0[ix+3]*g1[iy+3]*g0[iz+3]; + s[2] = + g0[ix+0]*g0[iy+0]*g1[iz+0]+ g0[ix+1]*g0[iy+1]*g1[iz+1]+ g0[ix+2]*g0[iy+2]*g1[iz+2]+ g0[ix+3]*g0[iy+3]*g1[iz+3]; + break; + default: + //printf("case default \n"); + for (i = 0; i < 3; i++) { s[i] = 0; } + for (i = 0; i < nrys_roots; i++) { + s[0] += g1[ix+i] * g0[iy+i] * g0[iz+i]; + s[1] += g0[ix+i] * g1[iy+i] * g0[iz+i]; + s[2] += g0[ix+i] * g0[iy+i] * g1[iz+i]; + } + break; + } + //printf("after switching \n"); + if (gout_empty) { + gout[n*3+0] = + s[0]; + gout[n*3+1] = + s[1]; + gout[n*3+2] = + s[2]; + } + else { + gout[n*3+0] += + s[0]; + gout[n*3+1] += + s[1]; + gout[n*3+2] += + s[2]; + } + //printf("first for loop over\n"); + } + //printf("done. \n"); +} +void int2e_ip1_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { +FINT ng[] = {1, 0, 0, 0, 1, 1, 1, 3}; +CINTall_2e_optimizer(opt, ng, atm, natm, bas, nbas, env); +} +CACHE_SIZE_T int2e_ip1_cart(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { +FINT ng[] = {1, 0, 0, 0, 1, 1, 1, 3}; +CINTEnvVars envs; +CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +#ifdef __cplusplus +envs.f_gout = (void (*)(...))&CINTgout2e_int2e_ip1; +#else +envs.f_gout = &CINTgout2e_int2e_ip1; +#endif +return CINT2e_drv(out, dims, &envs, opt, cache);//, &c2s_cart_2e1); +} +CACHE_SIZE_T int2e_ip1_sph(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { + FINT ng[] = {1, 0, 0, 0, 1, 1, 1, 3}; + WHICH_INTEGRAL = INT2E_IP1_SPH; + CINTEnvVars envs; + CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); + /*#ifdef __cplusplus + envs.f_gout = (void (*)(...))&CINTgout2e_int2e_ip1; + #else + envs.f_gout = &CINTgout2e_int2e_ip1; + #endif*/ + return CINT2e_drv(out, dims, &envs, opt, cache);//, &c2s_sph_2e1); +} +/*CACHE_SIZE_T int2e_ip1_spinor(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { +FINT ng[] = {1, 0, 0, 0, 1, 1, 1, 3}; +CINTEnvVars envs; +CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +#ifdef __cplusplus +envs.f_gout = (void (*)(...))&CINTgout2e_int2e_ip1; +#else +envs.f_gout = &CINTgout2e_int2e_ip1; +#endif +return CINT2e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_2e1, &c2s_sf_2e2); +}*/ +ALL_CINT(int2e_ip1) +ALL_CINT_FORTRAN_(int2e_ip1) + +void CINTgout2e_int2e_ip2(dtype *gout, +dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +FINT nf = envs->nf; +FINT nrys_roots = envs->nrys_roots; +FINT ix, iy, iz, i, n; +dtype *g0 = g; +dtype *g1 = g0 + envs->g_size * 3; +G2E_D_K(g1, g0, envs->i_l+0, envs->j_l+0, envs->k_l+0, envs->l_l); +dtype s[3]; +for (n = 0; n < nf; n++) { +ix = idx[0+n*3]; +iy = idx[1+n*3]; +iz = idx[2+n*3]; +switch (nrys_roots) { +case 1: +s[0] = + g1[ix+0]*g0[iy+0]*g0[iz+0]; +s[1] = + g0[ix+0]*g1[iy+0]*g0[iz+0]; +s[2] = + g0[ix+0]*g0[iy+0]*g1[iz+0]; +break; +case 2: +s[0] = + g1[ix+0]*g0[iy+0]*g0[iz+0]+ g1[ix+1]*g0[iy+1]*g0[iz+1]; +s[1] = + g0[ix+0]*g1[iy+0]*g0[iz+0]+ g0[ix+1]*g1[iy+1]*g0[iz+1]; +s[2] = + g0[ix+0]*g0[iy+0]*g1[iz+0]+ g0[ix+1]*g0[iy+1]*g1[iz+1]; +break; +case 3: +s[0] = + g1[ix+0]*g0[iy+0]*g0[iz+0]+ g1[ix+1]*g0[iy+1]*g0[iz+1]+ g1[ix+2]*g0[iy+2]*g0[iz+2]; +s[1] = + g0[ix+0]*g1[iy+0]*g0[iz+0]+ g0[ix+1]*g1[iy+1]*g0[iz+1]+ g0[ix+2]*g1[iy+2]*g0[iz+2]; +s[2] = + g0[ix+0]*g0[iy+0]*g1[iz+0]+ g0[ix+1]*g0[iy+1]*g1[iz+1]+ g0[ix+2]*g0[iy+2]*g1[iz+2]; +break; +case 4: +s[0] = + g1[ix+0]*g0[iy+0]*g0[iz+0]+ g1[ix+1]*g0[iy+1]*g0[iz+1]+ g1[ix+2]*g0[iy+2]*g0[iz+2]+ g1[ix+3]*g0[iy+3]*g0[iz+3]; +s[1] = + g0[ix+0]*g1[iy+0]*g0[iz+0]+ g0[ix+1]*g1[iy+1]*g0[iz+1]+ g0[ix+2]*g1[iy+2]*g0[iz+2]+ g0[ix+3]*g1[iy+3]*g0[iz+3]; +s[2] = + g0[ix+0]*g0[iy+0]*g1[iz+0]+ g0[ix+1]*g0[iy+1]*g1[iz+1]+ g0[ix+2]*g0[iy+2]*g1[iz+2]+ g0[ix+3]*g0[iy+3]*g1[iz+3]; +break; +default: +for (i = 0; i < 3; i++) { s[i] = 0; } +for (i = 0; i < nrys_roots; i++) { +s[0] += g1[ix+i] * g0[iy+i] * g0[iz+i]; +s[1] += g0[ix+i] * g1[iy+i] * g0[iz+i]; +s[2] += g0[ix+i] * g0[iy+i] * g1[iz+i]; +} break;} +if (gout_empty) { +gout[n*3+0] = + s[0]; +gout[n*3+1] = + s[1]; +gout[n*3+2] = + s[2]; +} else { +gout[n*3+0] += + s[0]; +gout[n*3+1] += + s[1]; +gout[n*3+2] += + s[2]; +}}} +void int2e_ip2_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { +FINT ng[] = {0, 0, 1, 0, 1, 1, 1, 3}; +CINTall_2e_optimizer(opt, ng, atm, natm, bas, nbas, env); +} +/*CACHE_SIZE_T int2e_ip2_cart(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { +FINT ng[] = {0, 0, 1, 0, 1, 1, 1, 3}; +CINTEnvVars envs; +CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout2e_int2e_ip2; +return CINT2e_drv(out, dims, &envs, opt, cache, &c2s_cart_2e1); +} +CACHE_SIZE_T int2e_ip2_sph(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { +FINT ng[] = {0, 0, 1, 0, 1, 1, 1, 3}; +CINTEnvVars envs; +CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout2e_int2e_ip2; +return CINT2e_drv(out, dims, &envs, opt, cache, &c2s_sph_2e1); +} +CACHE_SIZE_T int2e_ip2_spinor(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { +FINT ng[] = {0, 0, 1, 0, 1, 1, 1, 3}; +CINTEnvVars envs; +CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout2e_int2e_ip2; +return CINT2e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_2e1, &c2s_sf_2e2); +} +ALL_CINT(int2e_ip2) +ALL_CINT_FORTRAN_(int2e_ip2) + +void CINTgout2e_int2e_ipspsp1(dtype *gout, +dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +FINT nf = envs->nf; +FINT nrys_roots = envs->nrys_roots; +FINT ix, iy, iz, i, n; +dtype *g0 = g; +dtype *g1 = g0 + envs->g_size * 3; +dtype *g2 = g1 + envs->g_size * 3; +dtype *g3 = g2 + envs->g_size * 3; +dtype *g4 = g3 + envs->g_size * 3; +dtype *g5 = g4 + envs->g_size * 3; +dtype *g6 = g5 + envs->g_size * 3; +dtype *g7 = g6 + envs->g_size * 3; +G2E_D_J(g1, g0, envs->i_l+2, envs->j_l+0, envs->k_l, envs->l_l); +G2E_D_I(g2, g0, envs->i_l+1, envs->j_l, envs->k_l, envs->l_l); +G2E_D_I(g3, g1, envs->i_l+1, envs->j_l, envs->k_l, envs->l_l); +G2E_D_I(g4, g0, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); +G2E_D_I(g5, g1, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); +G2E_D_I(g6, g2, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); +G2E_D_I(g7, g3, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); +dtype s[27]; +for (n = 0; n < nf; n++) { +ix = idx[0+n*3]; +iy = idx[1+n*3]; +iz = idx[2+n*3]; +for (i = 0; i < 27; i++) { s[i] = 0; } +for (i = 0; i < nrys_roots; i++) { +s[0] += g7[ix+i] * g0[iy+i] * g0[iz+i]; +s[1] += g6[ix+i] * g1[iy+i] * g0[iz+i]; +s[2] += g6[ix+i] * g0[iy+i] * g1[iz+i]; +s[3] += g5[ix+i] * g2[iy+i] * g0[iz+i]; +s[4] += g4[ix+i] * g3[iy+i] * g0[iz+i]; +s[5] += g4[ix+i] * g2[iy+i] * g1[iz+i]; +s[6] += g5[ix+i] * g0[iy+i] * g2[iz+i]; +s[7] += g4[ix+i] * g1[iy+i] * g2[iz+i]; +s[8] += g4[ix+i] * g0[iy+i] * g3[iz+i]; +s[9] += g3[ix+i] * g4[iy+i] * g0[iz+i]; +s[10] += g2[ix+i] * g5[iy+i] * g0[iz+i]; +s[11] += g2[ix+i] * g4[iy+i] * g1[iz+i]; +s[12] += g1[ix+i] * g6[iy+i] * g0[iz+i]; +s[13] += g0[ix+i] * g7[iy+i] * g0[iz+i]; +s[14] += g0[ix+i] * g6[iy+i] * g1[iz+i]; +s[15] += g1[ix+i] * g4[iy+i] * g2[iz+i]; +s[16] += g0[ix+i] * g5[iy+i] * g2[iz+i]; +s[17] += g0[ix+i] * g4[iy+i] * g3[iz+i]; +s[18] += g3[ix+i] * g0[iy+i] * g4[iz+i]; +s[19] += g2[ix+i] * g1[iy+i] * g4[iz+i]; +s[20] += g2[ix+i] * g0[iy+i] * g5[iz+i]; +s[21] += g1[ix+i] * g2[iy+i] * g4[iz+i]; +s[22] += g0[ix+i] * g3[iy+i] * g4[iz+i]; +s[23] += g0[ix+i] * g2[iy+i] * g5[iz+i]; +s[24] += g1[ix+i] * g0[iy+i] * g6[iz+i]; +s[25] += g0[ix+i] * g1[iy+i] * g6[iz+i]; +s[26] += g0[ix+i] * g0[iy+i] * g7[iz+i]; +} +if (gout_empty) { +gout[n*12+0] = + s[11] - s[19]; +gout[n*12+1] = + s[18] - s[2]; +gout[n*12+2] = + s[1] - s[9]; +gout[n*12+3] = + s[0] + s[10] + s[20]; +gout[n*12+4] = + s[14] - s[22]; +gout[n*12+5] = + s[21] - s[5]; +gout[n*12+6] = + s[4] - s[12]; +gout[n*12+7] = + s[3] + s[13] + s[23]; +gout[n*12+8] = + s[17] - s[25]; +gout[n*12+9] = + s[24] - s[8]; +gout[n*12+10] = + s[7] - s[15]; +gout[n*12+11] = + s[6] + s[16] + s[26]; +} else { +gout[n*12+0] += + s[11] - s[19]; +gout[n*12+1] += + s[18] - s[2]; +gout[n*12+2] += + s[1] - s[9]; +gout[n*12+3] += + s[0] + s[10] + s[20]; +gout[n*12+4] += + s[14] - s[22]; +gout[n*12+5] += + s[21] - s[5]; +gout[n*12+6] += + s[4] - s[12]; +gout[n*12+7] += + s[3] + s[13] + s[23]; +gout[n*12+8] += + s[17] - s[25]; +gout[n*12+9] += + s[24] - s[8]; +gout[n*12+10] += + s[7] - s[15]; +gout[n*12+11] += + s[6] + s[16] + s[26]; +}}} +void int2e_ipspsp1_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { +FINT ng[] = {2, 1, 0, 0, 3, 4, 1, 3}; +CINTall_2e_optimizer(opt, ng, atm, natm, bas, nbas, env); +} +CACHE_SIZE_T int2e_ipspsp1_cart(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { +FINT ng[] = {2, 1, 0, 0, 3, 4, 1, 3}; +CINTEnvVars envs; +CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout2e_int2e_ipspsp1; +return CINT2e_drv(out, dims, &envs, opt, cache, &c2s_cart_2e1); +} +CACHE_SIZE_T int2e_ipspsp1_sph(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { +FINT ng[] = {2, 1, 0, 0, 3, 4, 1, 3}; +CINTEnvVars envs; +CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout2e_int2e_ipspsp1; +return CINT2e_drv(out, dims, &envs, opt, cache, &c2s_sph_2e1); +} +CACHE_SIZE_T int2e_ipspsp1_spinor(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { +FINT ng[] = {2, 1, 0, 0, 3, 4, 1, 3}; +CINTEnvVars envs; +CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout2e_int2e_ipspsp1; +return CINT2e_spinor_drv(out, dims, &envs, opt, cache, &c2s_si_2e1, &c2s_sf_2e2); +} +ALL_CINT(int2e_ipspsp1) +ALL_CINT_FORTRAN_(int2e_ipspsp1) + +void CINTgout2e_int2e_ip1spsp2(dtype *gout, +dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +FINT nf = envs->nf; +FINT nrys_roots = envs->nrys_roots; +FINT ix, iy, iz, i, n; +dtype *g0 = g; +dtype *g1 = g0 + envs->g_size * 3; +dtype *g2 = g1 + envs->g_size * 3; +dtype *g3 = g2 + envs->g_size * 3; +dtype *g4 = g3 + envs->g_size * 3; +dtype *g5 = g4 + envs->g_size * 3; +dtype *g6 = g5 + envs->g_size * 3; +dtype *g7 = g6 + envs->g_size * 3; +G2E_D_L(g1, g0, envs->i_l+1, envs->j_l+0, envs->k_l+1, envs->l_l+0); +G2E_D_K(g2, g0, envs->i_l+1, envs->j_l+0, envs->k_l+0, envs->l_l); +G2E_D_K(g3, g1, envs->i_l+1, envs->j_l+0, envs->k_l+0, envs->l_l); +G2E_D_I(g4, g0, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); +G2E_D_I(g5, g1, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); +G2E_D_I(g6, g2, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); +G2E_D_I(g7, g3, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); +dtype s[27]; +for (n = 0; n < nf; n++) { +ix = idx[0+n*3]; +iy = idx[1+n*3]; +iz = idx[2+n*3]; +for (i = 0; i < 27; i++) { s[i] = 0; } +for (i = 0; i < nrys_roots; i++) { +s[0] += g7[ix+i] * g0[iy+i] * g0[iz+i]; +s[1] += g6[ix+i] * g1[iy+i] * g0[iz+i]; +s[2] += g6[ix+i] * g0[iy+i] * g1[iz+i]; +s[3] += g5[ix+i] * g2[iy+i] * g0[iz+i]; +s[4] += g4[ix+i] * g3[iy+i] * g0[iz+i]; +s[5] += g4[ix+i] * g2[iy+i] * g1[iz+i]; +s[6] += g5[ix+i] * g0[iy+i] * g2[iz+i]; +s[7] += g4[ix+i] * g1[iy+i] * g2[iz+i]; +s[8] += g4[ix+i] * g0[iy+i] * g3[iz+i]; +s[9] += g3[ix+i] * g4[iy+i] * g0[iz+i]; +s[10] += g2[ix+i] * g5[iy+i] * g0[iz+i]; +s[11] += g2[ix+i] * g4[iy+i] * g1[iz+i]; +s[12] += g1[ix+i] * g6[iy+i] * g0[iz+i]; +s[13] += g0[ix+i] * g7[iy+i] * g0[iz+i]; +s[14] += g0[ix+i] * g6[iy+i] * g1[iz+i]; +s[15] += g1[ix+i] * g4[iy+i] * g2[iz+i]; +s[16] += g0[ix+i] * g5[iy+i] * g2[iz+i]; +s[17] += g0[ix+i] * g4[iy+i] * g3[iz+i]; +s[18] += g3[ix+i] * g0[iy+i] * g4[iz+i]; +s[19] += g2[ix+i] * g1[iy+i] * g4[iz+i]; +s[20] += g2[ix+i] * g0[iy+i] * g5[iz+i]; +s[21] += g1[ix+i] * g2[iy+i] * g4[iz+i]; +s[22] += g0[ix+i] * g3[iy+i] * g4[iz+i]; +s[23] += g0[ix+i] * g2[iy+i] * g5[iz+i]; +s[24] += g1[ix+i] * g0[iy+i] * g6[iz+i]; +s[25] += g0[ix+i] * g1[iy+i] * g6[iz+i]; +s[26] += g0[ix+i] * g0[iy+i] * g7[iz+i]; +} +if (gout_empty) { +gout[n*12+0] = + s[5] - s[7]; +gout[n*12+1] = + s[6] - s[2]; +gout[n*12+2] = + s[1] - s[3]; +gout[n*12+3] = + s[0] + s[4] + s[8]; +gout[n*12+4] = + s[14] - s[16]; +gout[n*12+5] = + s[15] - s[11]; +gout[n*12+6] = + s[10] - s[12]; +gout[n*12+7] = + s[9] + s[13] + s[17]; +gout[n*12+8] = + s[23] - s[25]; +gout[n*12+9] = + s[24] - s[20]; +gout[n*12+10] = + s[19] - s[21]; +gout[n*12+11] = + s[18] + s[22] + s[26]; +} else { +gout[n*12+0] += + s[5] - s[7]; +gout[n*12+1] += + s[6] - s[2]; +gout[n*12+2] += + s[1] - s[3]; +gout[n*12+3] += + s[0] + s[4] + s[8]; +gout[n*12+4] += + s[14] - s[16]; +gout[n*12+5] += + s[15] - s[11]; +gout[n*12+6] += + s[10] - s[12]; +gout[n*12+7] += + s[9] + s[13] + s[17]; +gout[n*12+8] += + s[23] - s[25]; +gout[n*12+9] += + s[24] - s[20]; +gout[n*12+10] += + s[19] - s[21]; +gout[n*12+11] += + s[18] + s[22] + s[26]; +}}} +void int2e_ip1spsp2_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { +FINT ng[] = {1, 0, 1, 1, 3, 1, 4, 3}; +CINTall_2e_optimizer(opt, ng, atm, natm, bas, nbas, env); +} +CACHE_SIZE_T int2e_ip1spsp2_cart(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { +FINT ng[] = {1, 0, 1, 1, 3, 1, 4, 3}; +CINTEnvVars envs; +CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout2e_int2e_ip1spsp2; +return CINT2e_drv(out, dims, &envs, opt, cache, &c2s_cart_2e1); +} +CACHE_SIZE_T int2e_ip1spsp2_sph(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { +FINT ng[] = {1, 0, 1, 1, 3, 1, 4, 3}; +CINTEnvVars envs; +CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout2e_int2e_ip1spsp2; +return CINT2e_drv(out, dims, &envs, opt, cache, &c2s_sph_2e1); +} +CACHE_SIZE_T int2e_ip1spsp2_spinor(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { +FINT ng[] = {1, 0, 1, 1, 3, 1, 4, 3}; +CINTEnvVars envs; +CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout2e_int2e_ip1spsp2; +return CINT2e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_2e1, &c2s_si_2e2); +} +ALL_CINT(int2e_ip1spsp2) +ALL_CINT_FORTRAN_(int2e_ip1spsp2) + +void CINTgout2e_int2e_ipspsp1spsp2(dtype *gout, +dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +FINT nf = envs->nf; +FINT nrys_roots = envs->nrys_roots; +FINT ix, iy, iz, i, n; +dtype *g0 = g; +dtype *g1 = g0 + envs->g_size * 3; +dtype *g2 = g1 + envs->g_size * 3; +dtype *g3 = g2 + envs->g_size * 3; +dtype *g4 = g3 + envs->g_size * 3; +dtype *g5 = g4 + envs->g_size * 3; +dtype *g6 = g5 + envs->g_size * 3; +dtype *g7 = g6 + envs->g_size * 3; +dtype *g8 = g7 + envs->g_size * 3; +dtype *g9 = g8 + envs->g_size * 3; +dtype *g10 = g9 + envs->g_size * 3; +dtype *g11 = g10 + envs->g_size * 3; +dtype *g12 = g11 + envs->g_size * 3; +dtype *g13 = g12 + envs->g_size * 3; +dtype *g14 = g13 + envs->g_size * 3; +dtype *g15 = g14 + envs->g_size * 3; +dtype *g16 = g15 + envs->g_size * 3; +dtype *g17 = g16 + envs->g_size * 3; +dtype *g18 = g17 + envs->g_size * 3; +dtype *g19 = g18 + envs->g_size * 3; +dtype *g20 = g19 + envs->g_size * 3; +dtype *g21 = g20 + envs->g_size * 3; +dtype *g22 = g21 + envs->g_size * 3; +dtype *g23 = g22 + envs->g_size * 3; +dtype *g24 = g23 + envs->g_size * 3; +dtype *g25 = g24 + envs->g_size * 3; +dtype *g26 = g25 + envs->g_size * 3; +dtype *g27 = g26 + envs->g_size * 3; +dtype *g28 = g27 + envs->g_size * 3; +dtype *g29 = g28 + envs->g_size * 3; +dtype *g30 = g29 + envs->g_size * 3; +dtype *g31 = g30 + envs->g_size * 3; +G2E_D_L(g1, g0, envs->i_l+2, envs->j_l+1, envs->k_l+1, envs->l_l+0); +G2E_D_K(g2, g0, envs->i_l+2, envs->j_l+1, envs->k_l+0, envs->l_l); +G2E_D_K(g3, g1, envs->i_l+2, envs->j_l+1, envs->k_l+0, envs->l_l); +G2E_D_J(g4, g0, envs->i_l+2, envs->j_l+0, envs->k_l, envs->l_l); +G2E_D_J(g5, g1, envs->i_l+2, envs->j_l+0, envs->k_l, envs->l_l); +G2E_D_J(g6, g2, envs->i_l+2, envs->j_l+0, envs->k_l, envs->l_l); +G2E_D_J(g7, g3, envs->i_l+2, envs->j_l+0, envs->k_l, envs->l_l); +G2E_D_I(g8, g0, envs->i_l+1, envs->j_l, envs->k_l, envs->l_l); +G2E_D_I(g9, g1, envs->i_l+1, envs->j_l, envs->k_l, envs->l_l); +G2E_D_I(g10, g2, envs->i_l+1, envs->j_l, envs->k_l, envs->l_l); +G2E_D_I(g11, g3, envs->i_l+1, envs->j_l, envs->k_l, envs->l_l); +G2E_D_I(g12, g4, envs->i_l+1, envs->j_l, envs->k_l, envs->l_l); +G2E_D_I(g13, g5, envs->i_l+1, envs->j_l, envs->k_l, envs->l_l); +G2E_D_I(g14, g6, envs->i_l+1, envs->j_l, envs->k_l, envs->l_l); +G2E_D_I(g15, g7, envs->i_l+1, envs->j_l, envs->k_l, envs->l_l); +G2E_D_I(g16, g0, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); +G2E_D_I(g17, g1, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); +G2E_D_I(g18, g2, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); +G2E_D_I(g19, g3, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); +G2E_D_I(g20, g4, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); +G2E_D_I(g21, g5, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); +G2E_D_I(g22, g6, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); +G2E_D_I(g23, g7, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); +G2E_D_I(g24, g8, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); +G2E_D_I(g25, g9, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); +G2E_D_I(g26, g10, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); +G2E_D_I(g27, g11, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); +G2E_D_I(g28, g12, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); +G2E_D_I(g29, g13, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); +G2E_D_I(g30, g14, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); +G2E_D_I(g31, g15, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); +dtype s[243]; +for (n = 0; n < nf; n++) { +ix = idx[0+n*3]; +iy = idx[1+n*3]; +iz = idx[2+n*3]; +for (i = 0; i < 243; i++) { s[i] = 0; } +for (i = 0; i < nrys_roots; i++) { +s[0] += g31[ix+i] * g0[iy+i] * g0[iz+i]; +s[1] += g30[ix+i] * g1[iy+i] * g0[iz+i]; +s[2] += g30[ix+i] * g0[iy+i] * g1[iz+i]; +s[3] += g29[ix+i] * g2[iy+i] * g0[iz+i]; +s[4] += g28[ix+i] * g3[iy+i] * g0[iz+i]; +s[5] += g28[ix+i] * g2[iy+i] * g1[iz+i]; +s[6] += g29[ix+i] * g0[iy+i] * g2[iz+i]; +s[7] += g28[ix+i] * g1[iy+i] * g2[iz+i]; +s[8] += g28[ix+i] * g0[iy+i] * g3[iz+i]; +s[9] += g27[ix+i] * g4[iy+i] * g0[iz+i]; +s[10] += g26[ix+i] * g5[iy+i] * g0[iz+i]; +s[11] += g26[ix+i] * g4[iy+i] * g1[iz+i]; +s[12] += g25[ix+i] * g6[iy+i] * g0[iz+i]; +s[13] += g24[ix+i] * g7[iy+i] * g0[iz+i]; +s[14] += g24[ix+i] * g6[iy+i] * g1[iz+i]; +s[15] += g25[ix+i] * g4[iy+i] * g2[iz+i]; +s[16] += g24[ix+i] * g5[iy+i] * g2[iz+i]; +s[17] += g24[ix+i] * g4[iy+i] * g3[iz+i]; +s[18] += g27[ix+i] * g0[iy+i] * g4[iz+i]; +s[19] += g26[ix+i] * g1[iy+i] * g4[iz+i]; +s[20] += g26[ix+i] * g0[iy+i] * g5[iz+i]; +s[21] += g25[ix+i] * g2[iy+i] * g4[iz+i]; +s[22] += g24[ix+i] * g3[iy+i] * g4[iz+i]; +s[23] += g24[ix+i] * g2[iy+i] * g5[iz+i]; +s[24] += g25[ix+i] * g0[iy+i] * g6[iz+i]; +s[25] += g24[ix+i] * g1[iy+i] * g6[iz+i]; +s[26] += g24[ix+i] * g0[iy+i] * g7[iz+i]; +s[27] += g23[ix+i] * g8[iy+i] * g0[iz+i]; +s[28] += g22[ix+i] * g9[iy+i] * g0[iz+i]; +s[29] += g22[ix+i] * g8[iy+i] * g1[iz+i]; +s[30] += g21[ix+i] * g10[iy+i] * g0[iz+i]; +s[31] += g20[ix+i] * g11[iy+i] * g0[iz+i]; +s[32] += g20[ix+i] * g10[iy+i] * g1[iz+i]; +s[33] += g21[ix+i] * g8[iy+i] * g2[iz+i]; +s[34] += g20[ix+i] * g9[iy+i] * g2[iz+i]; +s[35] += g20[ix+i] * g8[iy+i] * g3[iz+i]; +s[36] += g19[ix+i] * g12[iy+i] * g0[iz+i]; +s[37] += g18[ix+i] * g13[iy+i] * g0[iz+i]; +s[38] += g18[ix+i] * g12[iy+i] * g1[iz+i]; +s[39] += g17[ix+i] * g14[iy+i] * g0[iz+i]; +s[40] += g16[ix+i] * g15[iy+i] * g0[iz+i]; +s[41] += g16[ix+i] * g14[iy+i] * g1[iz+i]; +s[42] += g17[ix+i] * g12[iy+i] * g2[iz+i]; +s[43] += g16[ix+i] * g13[iy+i] * g2[iz+i]; +s[44] += g16[ix+i] * g12[iy+i] * g3[iz+i]; +s[45] += g19[ix+i] * g8[iy+i] * g4[iz+i]; +s[46] += g18[ix+i] * g9[iy+i] * g4[iz+i]; +s[47] += g18[ix+i] * g8[iy+i] * g5[iz+i]; +s[48] += g17[ix+i] * g10[iy+i] * g4[iz+i]; +s[49] += g16[ix+i] * g11[iy+i] * g4[iz+i]; +s[50] += g16[ix+i] * g10[iy+i] * g5[iz+i]; +s[51] += g17[ix+i] * g8[iy+i] * g6[iz+i]; +s[52] += g16[ix+i] * g9[iy+i] * g6[iz+i]; +s[53] += g16[ix+i] * g8[iy+i] * g7[iz+i]; +s[54] += g23[ix+i] * g0[iy+i] * g8[iz+i]; +s[55] += g22[ix+i] * g1[iy+i] * g8[iz+i]; +s[56] += g22[ix+i] * g0[iy+i] * g9[iz+i]; +s[57] += g21[ix+i] * g2[iy+i] * g8[iz+i]; +s[58] += g20[ix+i] * g3[iy+i] * g8[iz+i]; +s[59] += g20[ix+i] * g2[iy+i] * g9[iz+i]; +s[60] += g21[ix+i] * g0[iy+i] * g10[iz+i]; +s[61] += g20[ix+i] * g1[iy+i] * g10[iz+i]; +s[62] += g20[ix+i] * g0[iy+i] * g11[iz+i]; +s[63] += g19[ix+i] * g4[iy+i] * g8[iz+i]; +s[64] += g18[ix+i] * g5[iy+i] * g8[iz+i]; +s[65] += g18[ix+i] * g4[iy+i] * g9[iz+i]; +s[66] += g17[ix+i] * g6[iy+i] * g8[iz+i]; +s[67] += g16[ix+i] * g7[iy+i] * g8[iz+i]; +s[68] += g16[ix+i] * g6[iy+i] * g9[iz+i]; +s[69] += g17[ix+i] * g4[iy+i] * g10[iz+i]; +s[70] += g16[ix+i] * g5[iy+i] * g10[iz+i]; +s[71] += g16[ix+i] * g4[iy+i] * g11[iz+i]; +s[72] += g19[ix+i] * g0[iy+i] * g12[iz+i]; +s[73] += g18[ix+i] * g1[iy+i] * g12[iz+i]; +s[74] += g18[ix+i] * g0[iy+i] * g13[iz+i]; +s[75] += g17[ix+i] * g2[iy+i] * g12[iz+i]; +s[76] += g16[ix+i] * g3[iy+i] * g12[iz+i]; +s[77] += g16[ix+i] * g2[iy+i] * g13[iz+i]; +s[78] += g17[ix+i] * g0[iy+i] * g14[iz+i]; +s[79] += g16[ix+i] * g1[iy+i] * g14[iz+i]; +s[80] += g16[ix+i] * g0[iy+i] * g15[iz+i]; +s[81] += g15[ix+i] * g16[iy+i] * g0[iz+i]; +s[82] += g14[ix+i] * g17[iy+i] * g0[iz+i]; +s[83] += g14[ix+i] * g16[iy+i] * g1[iz+i]; +s[84] += g13[ix+i] * g18[iy+i] * g0[iz+i]; +s[85] += g12[ix+i] * g19[iy+i] * g0[iz+i]; +s[86] += g12[ix+i] * g18[iy+i] * g1[iz+i]; +s[87] += g13[ix+i] * g16[iy+i] * g2[iz+i]; +s[88] += g12[ix+i] * g17[iy+i] * g2[iz+i]; +s[89] += g12[ix+i] * g16[iy+i] * g3[iz+i]; +s[90] += g11[ix+i] * g20[iy+i] * g0[iz+i]; +s[91] += g10[ix+i] * g21[iy+i] * g0[iz+i]; +s[92] += g10[ix+i] * g20[iy+i] * g1[iz+i]; +s[93] += g9[ix+i] * g22[iy+i] * g0[iz+i]; +s[94] += g8[ix+i] * g23[iy+i] * g0[iz+i]; +s[95] += g8[ix+i] * g22[iy+i] * g1[iz+i]; +s[96] += g9[ix+i] * g20[iy+i] * g2[iz+i]; +s[97] += g8[ix+i] * g21[iy+i] * g2[iz+i]; +s[98] += g8[ix+i] * g20[iy+i] * g3[iz+i]; +s[99] += g11[ix+i] * g16[iy+i] * g4[iz+i]; +s[100] += g10[ix+i] * g17[iy+i] * g4[iz+i]; +s[101] += g10[ix+i] * g16[iy+i] * g5[iz+i]; +s[102] += g9[ix+i] * g18[iy+i] * g4[iz+i]; +s[103] += g8[ix+i] * g19[iy+i] * g4[iz+i]; +s[104] += g8[ix+i] * g18[iy+i] * g5[iz+i]; +s[105] += g9[ix+i] * g16[iy+i] * g6[iz+i]; +s[106] += g8[ix+i] * g17[iy+i] * g6[iz+i]; +s[107] += g8[ix+i] * g16[iy+i] * g7[iz+i]; +s[108] += g7[ix+i] * g24[iy+i] * g0[iz+i]; +s[109] += g6[ix+i] * g25[iy+i] * g0[iz+i]; +s[110] += g6[ix+i] * g24[iy+i] * g1[iz+i]; +s[111] += g5[ix+i] * g26[iy+i] * g0[iz+i]; +s[112] += g4[ix+i] * g27[iy+i] * g0[iz+i]; +s[113] += g4[ix+i] * g26[iy+i] * g1[iz+i]; +s[114] += g5[ix+i] * g24[iy+i] * g2[iz+i]; +s[115] += g4[ix+i] * g25[iy+i] * g2[iz+i]; +s[116] += g4[ix+i] * g24[iy+i] * g3[iz+i]; +s[117] += g3[ix+i] * g28[iy+i] * g0[iz+i]; +s[118] += g2[ix+i] * g29[iy+i] * g0[iz+i]; +s[119] += g2[ix+i] * g28[iy+i] * g1[iz+i]; +s[120] += g1[ix+i] * g30[iy+i] * g0[iz+i]; +s[121] += g0[ix+i] * g31[iy+i] * g0[iz+i]; +s[122] += g0[ix+i] * g30[iy+i] * g1[iz+i]; +s[123] += g1[ix+i] * g28[iy+i] * g2[iz+i]; +s[124] += g0[ix+i] * g29[iy+i] * g2[iz+i]; +s[125] += g0[ix+i] * g28[iy+i] * g3[iz+i]; +s[126] += g3[ix+i] * g24[iy+i] * g4[iz+i]; +s[127] += g2[ix+i] * g25[iy+i] * g4[iz+i]; +s[128] += g2[ix+i] * g24[iy+i] * g5[iz+i]; +s[129] += g1[ix+i] * g26[iy+i] * g4[iz+i]; +s[130] += g0[ix+i] * g27[iy+i] * g4[iz+i]; +s[131] += g0[ix+i] * g26[iy+i] * g5[iz+i]; +s[132] += g1[ix+i] * g24[iy+i] * g6[iz+i]; +s[133] += g0[ix+i] * g25[iy+i] * g6[iz+i]; +s[134] += g0[ix+i] * g24[iy+i] * g7[iz+i]; +s[135] += g7[ix+i] * g16[iy+i] * g8[iz+i]; +s[136] += g6[ix+i] * g17[iy+i] * g8[iz+i]; +s[137] += g6[ix+i] * g16[iy+i] * g9[iz+i]; +s[138] += g5[ix+i] * g18[iy+i] * g8[iz+i]; +s[139] += g4[ix+i] * g19[iy+i] * g8[iz+i]; +s[140] += g4[ix+i] * g18[iy+i] * g9[iz+i]; +s[141] += g5[ix+i] * g16[iy+i] * g10[iz+i]; +s[142] += g4[ix+i] * g17[iy+i] * g10[iz+i]; +s[143] += g4[ix+i] * g16[iy+i] * g11[iz+i]; +s[144] += g3[ix+i] * g20[iy+i] * g8[iz+i]; +s[145] += g2[ix+i] * g21[iy+i] * g8[iz+i]; +s[146] += g2[ix+i] * g20[iy+i] * g9[iz+i]; +s[147] += g1[ix+i] * g22[iy+i] * g8[iz+i]; +s[148] += g0[ix+i] * g23[iy+i] * g8[iz+i]; +s[149] += g0[ix+i] * g22[iy+i] * g9[iz+i]; +s[150] += g1[ix+i] * g20[iy+i] * g10[iz+i]; +s[151] += g0[ix+i] * g21[iy+i] * g10[iz+i]; +s[152] += g0[ix+i] * g20[iy+i] * g11[iz+i]; +s[153] += g3[ix+i] * g16[iy+i] * g12[iz+i]; +s[154] += g2[ix+i] * g17[iy+i] * g12[iz+i]; +s[155] += g2[ix+i] * g16[iy+i] * g13[iz+i]; +s[156] += g1[ix+i] * g18[iy+i] * g12[iz+i]; +s[157] += g0[ix+i] * g19[iy+i] * g12[iz+i]; +s[158] += g0[ix+i] * g18[iy+i] * g13[iz+i]; +s[159] += g1[ix+i] * g16[iy+i] * g14[iz+i]; +s[160] += g0[ix+i] * g17[iy+i] * g14[iz+i]; +s[161] += g0[ix+i] * g16[iy+i] * g15[iz+i]; +s[162] += g15[ix+i] * g0[iy+i] * g16[iz+i]; +s[163] += g14[ix+i] * g1[iy+i] * g16[iz+i]; +s[164] += g14[ix+i] * g0[iy+i] * g17[iz+i]; +s[165] += g13[ix+i] * g2[iy+i] * g16[iz+i]; +s[166] += g12[ix+i] * g3[iy+i] * g16[iz+i]; +s[167] += g12[ix+i] * g2[iy+i] * g17[iz+i]; +s[168] += g13[ix+i] * g0[iy+i] * g18[iz+i]; +s[169] += g12[ix+i] * g1[iy+i] * g18[iz+i]; +s[170] += g12[ix+i] * g0[iy+i] * g19[iz+i]; +s[171] += g11[ix+i] * g4[iy+i] * g16[iz+i]; +s[172] += g10[ix+i] * g5[iy+i] * g16[iz+i]; +s[173] += g10[ix+i] * g4[iy+i] * g17[iz+i]; +s[174] += g9[ix+i] * g6[iy+i] * g16[iz+i]; +s[175] += g8[ix+i] * g7[iy+i] * g16[iz+i]; +s[176] += g8[ix+i] * g6[iy+i] * g17[iz+i]; +s[177] += g9[ix+i] * g4[iy+i] * g18[iz+i]; +s[178] += g8[ix+i] * g5[iy+i] * g18[iz+i]; +s[179] += g8[ix+i] * g4[iy+i] * g19[iz+i]; +s[180] += g11[ix+i] * g0[iy+i] * g20[iz+i]; +s[181] += g10[ix+i] * g1[iy+i] * g20[iz+i]; +s[182] += g10[ix+i] * g0[iy+i] * g21[iz+i]; +s[183] += g9[ix+i] * g2[iy+i] * g20[iz+i]; +s[184] += g8[ix+i] * g3[iy+i] * g20[iz+i]; +s[185] += g8[ix+i] * g2[iy+i] * g21[iz+i]; +s[186] += g9[ix+i] * g0[iy+i] * g22[iz+i]; +s[187] += g8[ix+i] * g1[iy+i] * g22[iz+i]; +s[188] += g8[ix+i] * g0[iy+i] * g23[iz+i]; +s[189] += g7[ix+i] * g8[iy+i] * g16[iz+i]; +s[190] += g6[ix+i] * g9[iy+i] * g16[iz+i]; +s[191] += g6[ix+i] * g8[iy+i] * g17[iz+i]; +s[192] += g5[ix+i] * g10[iy+i] * g16[iz+i]; +s[193] += g4[ix+i] * g11[iy+i] * g16[iz+i]; +s[194] += g4[ix+i] * g10[iy+i] * g17[iz+i]; +s[195] += g5[ix+i] * g8[iy+i] * g18[iz+i]; +s[196] += g4[ix+i] * g9[iy+i] * g18[iz+i]; +s[197] += g4[ix+i] * g8[iy+i] * g19[iz+i]; +s[198] += g3[ix+i] * g12[iy+i] * g16[iz+i]; +s[199] += g2[ix+i] * g13[iy+i] * g16[iz+i]; +s[200] += g2[ix+i] * g12[iy+i] * g17[iz+i]; +s[201] += g1[ix+i] * g14[iy+i] * g16[iz+i]; +s[202] += g0[ix+i] * g15[iy+i] * g16[iz+i]; +s[203] += g0[ix+i] * g14[iy+i] * g17[iz+i]; +s[204] += g1[ix+i] * g12[iy+i] * g18[iz+i]; +s[205] += g0[ix+i] * g13[iy+i] * g18[iz+i]; +s[206] += g0[ix+i] * g12[iy+i] * g19[iz+i]; +s[207] += g3[ix+i] * g8[iy+i] * g20[iz+i]; +s[208] += g2[ix+i] * g9[iy+i] * g20[iz+i]; +s[209] += g2[ix+i] * g8[iy+i] * g21[iz+i]; +s[210] += g1[ix+i] * g10[iy+i] * g20[iz+i]; +s[211] += g0[ix+i] * g11[iy+i] * g20[iz+i]; +s[212] += g0[ix+i] * g10[iy+i] * g21[iz+i]; +s[213] += g1[ix+i] * g8[iy+i] * g22[iz+i]; +s[214] += g0[ix+i] * g9[iy+i] * g22[iz+i]; +s[215] += g0[ix+i] * g8[iy+i] * g23[iz+i]; +s[216] += g7[ix+i] * g0[iy+i] * g24[iz+i]; +s[217] += g6[ix+i] * g1[iy+i] * g24[iz+i]; +s[218] += g6[ix+i] * g0[iy+i] * g25[iz+i]; +s[219] += g5[ix+i] * g2[iy+i] * g24[iz+i]; +s[220] += g4[ix+i] * g3[iy+i] * g24[iz+i]; +s[221] += g4[ix+i] * g2[iy+i] * g25[iz+i]; +s[222] += g5[ix+i] * g0[iy+i] * g26[iz+i]; +s[223] += g4[ix+i] * g1[iy+i] * g26[iz+i]; +s[224] += g4[ix+i] * g0[iy+i] * g27[iz+i]; +s[225] += g3[ix+i] * g4[iy+i] * g24[iz+i]; +s[226] += g2[ix+i] * g5[iy+i] * g24[iz+i]; +s[227] += g2[ix+i] * g4[iy+i] * g25[iz+i]; +s[228] += g1[ix+i] * g6[iy+i] * g24[iz+i]; +s[229] += g0[ix+i] * g7[iy+i] * g24[iz+i]; +s[230] += g0[ix+i] * g6[iy+i] * g25[iz+i]; +s[231] += g1[ix+i] * g4[iy+i] * g26[iz+i]; +s[232] += g0[ix+i] * g5[iy+i] * g26[iz+i]; +s[233] += g0[ix+i] * g4[iy+i] * g27[iz+i]; +s[234] += g3[ix+i] * g0[iy+i] * g28[iz+i]; +s[235] += g2[ix+i] * g1[iy+i] * g28[iz+i]; +s[236] += g2[ix+i] * g0[iy+i] * g29[iz+i]; +s[237] += g1[ix+i] * g2[iy+i] * g28[iz+i]; +s[238] += g0[ix+i] * g3[iy+i] * g28[iz+i]; +s[239] += g0[ix+i] * g2[iy+i] * g29[iz+i]; +s[240] += g1[ix+i] * g0[iy+i] * g30[iz+i]; +s[241] += g0[ix+i] * g1[iy+i] * g30[iz+i]; +s[242] += g0[ix+i] * g0[iy+i] * g31[iz+i]; +} +if (gout_empty) { +gout[n*48+0] = + s[104] - s[176] - s[106] + s[178]; +gout[n*48+1] = + s[167] - s[23] - s[169] + s[25]; +gout[n*48+2] = + s[14] - s[86] - s[16] + s[88]; +gout[n*48+3] = + s[5] + s[95] + s[185] - s[7] - s[97] - s[187]; +gout[n*48+4] = + s[105] - s[177] - s[101] + s[173]; +gout[n*48+5] = + s[168] - s[24] - s[164] + s[20]; +gout[n*48+6] = + s[15] - s[87] - s[11] + s[83]; +gout[n*48+7] = + s[6] + s[96] + s[186] - s[2] - s[92] - s[182]; +gout[n*48+8] = + s[100] - s[172] - s[102] + s[174]; +gout[n*48+9] = + s[163] - s[19] - s[165] + s[21]; +gout[n*48+10] = + s[10] - s[82] - s[12] + s[84]; +gout[n*48+11] = + s[1] + s[91] + s[181] - s[3] - s[93] - s[183]; +gout[n*48+12] = + s[99] - s[171] + s[103] - s[175] + s[107] - s[179]; +gout[n*48+13] = + s[162] - s[18] + s[166] - s[22] + s[170] - s[26]; +gout[n*48+14] = + s[9] - s[81] + s[13] - s[85] + s[17] - s[89]; +gout[n*48+15] = + s[0] + s[90] + s[180] + s[4] + s[94] + s[184] + s[8] + s[98] + s[188]; +gout[n*48+16] = + s[131] - s[203] - s[133] + s[205]; +gout[n*48+17] = + s[194] - s[50] - s[196] + s[52]; +gout[n*48+18] = + s[41] - s[113] - s[43] + s[115]; +gout[n*48+19] = + s[32] + s[122] + s[212] - s[34] - s[124] - s[214]; +gout[n*48+20] = + s[132] - s[204] - s[128] + s[200]; +gout[n*48+21] = + s[195] - s[51] - s[191] + s[47]; +gout[n*48+22] = + s[42] - s[114] - s[38] + s[110]; +gout[n*48+23] = + s[33] + s[123] + s[213] - s[29] - s[119] - s[209]; +gout[n*48+24] = + s[127] - s[199] - s[129] + s[201]; +gout[n*48+25] = + s[190] - s[46] - s[192] + s[48]; +gout[n*48+26] = + s[37] - s[109] - s[39] + s[111]; +gout[n*48+27] = + s[28] + s[118] + s[208] - s[30] - s[120] - s[210]; +gout[n*48+28] = + s[126] - s[198] + s[130] - s[202] + s[134] - s[206]; +gout[n*48+29] = + s[189] - s[45] + s[193] - s[49] + s[197] - s[53]; +gout[n*48+30] = + s[36] - s[108] + s[40] - s[112] + s[44] - s[116]; +gout[n*48+31] = + s[27] + s[117] + s[207] + s[31] + s[121] + s[211] + s[35] + s[125] + s[215]; +gout[n*48+32] = + s[158] - s[230] - s[160] + s[232]; +gout[n*48+33] = + s[221] - s[77] - s[223] + s[79]; +gout[n*48+34] = + s[68] - s[140] - s[70] + s[142]; +gout[n*48+35] = + s[59] + s[149] + s[239] - s[61] - s[151] - s[241]; +gout[n*48+36] = + s[159] - s[231] - s[155] + s[227]; +gout[n*48+37] = + s[222] - s[78] - s[218] + s[74]; +gout[n*48+38] = + s[69] - s[141] - s[65] + s[137]; +gout[n*48+39] = + s[60] + s[150] + s[240] - s[56] - s[146] - s[236]; +gout[n*48+40] = + s[154] - s[226] - s[156] + s[228]; +gout[n*48+41] = + s[217] - s[73] - s[219] + s[75]; +gout[n*48+42] = + s[64] - s[136] - s[66] + s[138]; +gout[n*48+43] = + s[55] + s[145] + s[235] - s[57] - s[147] - s[237]; +gout[n*48+44] = + s[153] - s[225] + s[157] - s[229] + s[161] - s[233]; +gout[n*48+45] = + s[216] - s[72] + s[220] - s[76] + s[224] - s[80]; +gout[n*48+46] = + s[63] - s[135] + s[67] - s[139] + s[71] - s[143]; +gout[n*48+47] = + s[54] + s[144] + s[234] + s[58] + s[148] + s[238] + s[62] + s[152] + s[242]; +} else { +gout[n*48+0] += + s[104] - s[176] - s[106] + s[178]; +gout[n*48+1] += + s[167] - s[23] - s[169] + s[25]; +gout[n*48+2] += + s[14] - s[86] - s[16] + s[88]; +gout[n*48+3] += + s[5] + s[95] + s[185] - s[7] - s[97] - s[187]; +gout[n*48+4] += + s[105] - s[177] - s[101] + s[173]; +gout[n*48+5] += + s[168] - s[24] - s[164] + s[20]; +gout[n*48+6] += + s[15] - s[87] - s[11] + s[83]; +gout[n*48+7] += + s[6] + s[96] + s[186] - s[2] - s[92] - s[182]; +gout[n*48+8] += + s[100] - s[172] - s[102] + s[174]; +gout[n*48+9] += + s[163] - s[19] - s[165] + s[21]; +gout[n*48+10] += + s[10] - s[82] - s[12] + s[84]; +gout[n*48+11] += + s[1] + s[91] + s[181] - s[3] - s[93] - s[183]; +gout[n*48+12] += + s[99] - s[171] + s[103] - s[175] + s[107] - s[179]; +gout[n*48+13] += + s[162] - s[18] + s[166] - s[22] + s[170] - s[26]; +gout[n*48+14] += + s[9] - s[81] + s[13] - s[85] + s[17] - s[89]; +gout[n*48+15] += + s[0] + s[90] + s[180] + s[4] + s[94] + s[184] + s[8] + s[98] + s[188]; +gout[n*48+16] += + s[131] - s[203] - s[133] + s[205]; +gout[n*48+17] += + s[194] - s[50] - s[196] + s[52]; +gout[n*48+18] += + s[41] - s[113] - s[43] + s[115]; +gout[n*48+19] += + s[32] + s[122] + s[212] - s[34] - s[124] - s[214]; +gout[n*48+20] += + s[132] - s[204] - s[128] + s[200]; +gout[n*48+21] += + s[195] - s[51] - s[191] + s[47]; +gout[n*48+22] += + s[42] - s[114] - s[38] + s[110]; +gout[n*48+23] += + s[33] + s[123] + s[213] - s[29] - s[119] - s[209]; +gout[n*48+24] += + s[127] - s[199] - s[129] + s[201]; +gout[n*48+25] += + s[190] - s[46] - s[192] + s[48]; +gout[n*48+26] += + s[37] - s[109] - s[39] + s[111]; +gout[n*48+27] += + s[28] + s[118] + s[208] - s[30] - s[120] - s[210]; +gout[n*48+28] += + s[126] - s[198] + s[130] - s[202] + s[134] - s[206]; +gout[n*48+29] += + s[189] - s[45] + s[193] - s[49] + s[197] - s[53]; +gout[n*48+30] += + s[36] - s[108] + s[40] - s[112] + s[44] - s[116]; +gout[n*48+31] += + s[27] + s[117] + s[207] + s[31] + s[121] + s[211] + s[35] + s[125] + s[215]; +gout[n*48+32] += + s[158] - s[230] - s[160] + s[232]; +gout[n*48+33] += + s[221] - s[77] - s[223] + s[79]; +gout[n*48+34] += + s[68] - s[140] - s[70] + s[142]; +gout[n*48+35] += + s[59] + s[149] + s[239] - s[61] - s[151] - s[241]; +gout[n*48+36] += + s[159] - s[231] - s[155] + s[227]; +gout[n*48+37] += + s[222] - s[78] - s[218] + s[74]; +gout[n*48+38] += + s[69] - s[141] - s[65] + s[137]; +gout[n*48+39] += + s[60] + s[150] + s[240] - s[56] - s[146] - s[236]; +gout[n*48+40] += + s[154] - s[226] - s[156] + s[228]; +gout[n*48+41] += + s[217] - s[73] - s[219] + s[75]; +gout[n*48+42] += + s[64] - s[136] - s[66] + s[138]; +gout[n*48+43] += + s[55] + s[145] + s[235] - s[57] - s[147] - s[237]; +gout[n*48+44] += + s[153] - s[225] + s[157] - s[229] + s[161] - s[233]; +gout[n*48+45] += + s[216] - s[72] + s[220] - s[76] + s[224] - s[80]; +gout[n*48+46] += + s[63] - s[135] + s[67] - s[139] + s[71] - s[143]; +gout[n*48+47] += + s[54] + s[144] + s[234] + s[58] + s[148] + s[238] + s[62] + s[152] + s[242]; +}}} +void int2e_ipspsp1spsp2_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { +FINT ng[] = {2, 1, 1, 1, 5, 4, 4, 3}; +CINTall_2e_optimizer(opt, ng, atm, natm, bas, nbas, env); +} +CACHE_SIZE_T int2e_ipspsp1spsp2_cart(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { +FINT ng[] = {2, 1, 1, 1, 5, 4, 4, 3}; +CINTEnvVars envs; +CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout2e_int2e_ipspsp1spsp2; +return CINT2e_drv(out, dims, &envs, opt, cache, &c2s_cart_2e1); +} +CACHE_SIZE_T int2e_ipspsp1spsp2_sph(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { +FINT ng[] = {2, 1, 1, 1, 5, 4, 4, 3}; +CINTEnvVars envs; +CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout2e_int2e_ipspsp1spsp2; +return CINT2e_drv(out, dims, &envs, opt, cache, &c2s_sph_2e1); +} +CACHE_SIZE_T int2e_ipspsp1spsp2_spinor(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { +FINT ng[] = {2, 1, 1, 1, 5, 4, 4, 3}; +CINTEnvVars envs; +CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout2e_int2e_ipspsp1spsp2; +return CINT2e_spinor_drv(out, dims, &envs, opt, cache, &c2s_si_2e1, &c2s_si_2e2); +} +ALL_CINT(int2e_ipspsp1spsp2) +ALL_CINT_FORTRAN_(int2e_ipspsp1spsp2) + +void CINTgout2e_int2e_ipsrsr1(dtype *gout, +dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +FINT nf = envs->nf; +FINT nrys_roots = envs->nrys_roots; +FINT ix, iy, iz, i, n; +dtype *g0 = g; +dtype *g1 = g0 + envs->g_size * 3; +dtype *g2 = g1 + envs->g_size * 3; +dtype *g3 = g2 + envs->g_size * 3; +dtype *g4 = g3 + envs->g_size * 3; +dtype *g5 = g4 + envs->g_size * 3; +dtype *g6 = g5 + envs->g_size * 3; +dtype *g7 = g6 + envs->g_size * 3; +G2E_R_J(g1, g0, envs->i_l+2, envs->j_l+0, envs->k_l, envs->l_l); +G2E_D_I(g2, g0, envs->i_l+1, envs->j_l, envs->k_l, envs->l_l); +G2E_D_I(g3, g1, envs->i_l+1, envs->j_l, envs->k_l, envs->l_l); +G2E_R_I(g4, g0, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); +G2E_R_I(g5, g1, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); +G2E_R_I(g6, g2, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); +G2E_R_I(g7, g3, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); +dtype s[27]; +for (n = 0; n < nf; n++) { +ix = idx[0+n*3]; +iy = idx[1+n*3]; +iz = idx[2+n*3]; +for (i = 0; i < 27; i++) { s[i] = 0; } +for (i = 0; i < nrys_roots; i++) { +s[0] += g7[ix+i] * g0[iy+i] * g0[iz+i]; +s[1] += g6[ix+i] * g1[iy+i] * g0[iz+i]; +s[2] += g6[ix+i] * g0[iy+i] * g1[iz+i]; +s[3] += g5[ix+i] * g2[iy+i] * g0[iz+i]; +s[4] += g4[ix+i] * g3[iy+i] * g0[iz+i]; +s[5] += g4[ix+i] * g2[iy+i] * g1[iz+i]; +s[6] += g5[ix+i] * g0[iy+i] * g2[iz+i]; +s[7] += g4[ix+i] * g1[iy+i] * g2[iz+i]; +s[8] += g4[ix+i] * g0[iy+i] * g3[iz+i]; +s[9] += g3[ix+i] * g4[iy+i] * g0[iz+i]; +s[10] += g2[ix+i] * g5[iy+i] * g0[iz+i]; +s[11] += g2[ix+i] * g4[iy+i] * g1[iz+i]; +s[12] += g1[ix+i] * g6[iy+i] * g0[iz+i]; +s[13] += g0[ix+i] * g7[iy+i] * g0[iz+i]; +s[14] += g0[ix+i] * g6[iy+i] * g1[iz+i]; +s[15] += g1[ix+i] * g4[iy+i] * g2[iz+i]; +s[16] += g0[ix+i] * g5[iy+i] * g2[iz+i]; +s[17] += g0[ix+i] * g4[iy+i] * g3[iz+i]; +s[18] += g3[ix+i] * g0[iy+i] * g4[iz+i]; +s[19] += g2[ix+i] * g1[iy+i] * g4[iz+i]; +s[20] += g2[ix+i] * g0[iy+i] * g5[iz+i]; +s[21] += g1[ix+i] * g2[iy+i] * g4[iz+i]; +s[22] += g0[ix+i] * g3[iy+i] * g4[iz+i]; +s[23] += g0[ix+i] * g2[iy+i] * g5[iz+i]; +s[24] += g1[ix+i] * g0[iy+i] * g6[iz+i]; +s[25] += g0[ix+i] * g1[iy+i] * g6[iz+i]; +s[26] += g0[ix+i] * g0[iy+i] * g7[iz+i]; +} +if (gout_empty) { +gout[n*12+0] = + s[11] - s[19]; +gout[n*12+1] = + s[18] - s[2]; +gout[n*12+2] = + s[1] - s[9]; +gout[n*12+3] = + s[0] + s[10] + s[20]; +gout[n*12+4] = + s[14] - s[22]; +gout[n*12+5] = + s[21] - s[5]; +gout[n*12+6] = + s[4] - s[12]; +gout[n*12+7] = + s[3] + s[13] + s[23]; +gout[n*12+8] = + s[17] - s[25]; +gout[n*12+9] = + s[24] - s[8]; +gout[n*12+10] = + s[7] - s[15]; +gout[n*12+11] = + s[6] + s[16] + s[26]; +} else { +gout[n*12+0] += + s[11] - s[19]; +gout[n*12+1] += + s[18] - s[2]; +gout[n*12+2] += + s[1] - s[9]; +gout[n*12+3] += + s[0] + s[10] + s[20]; +gout[n*12+4] += + s[14] - s[22]; +gout[n*12+5] += + s[21] - s[5]; +gout[n*12+6] += + s[4] - s[12]; +gout[n*12+7] += + s[3] + s[13] + s[23]; +gout[n*12+8] += + s[17] - s[25]; +gout[n*12+9] += + s[24] - s[8]; +gout[n*12+10] += + s[7] - s[15]; +gout[n*12+11] += + s[6] + s[16] + s[26]; +}}} +void int2e_ipsrsr1_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { +FINT ng[] = {2, 1, 0, 0, 3, 4, 1, 3}; +CINTall_2e_optimizer(opt, ng, atm, natm, bas, nbas, env); +} +CACHE_SIZE_T int2e_ipsrsr1_cart(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { +FINT ng[] = {2, 1, 0, 0, 3, 4, 1, 3}; +CINTEnvVars envs; +CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout2e_int2e_ipsrsr1; +return CINT2e_drv(out, dims, &envs, opt, cache, &c2s_cart_2e1); +} +CACHE_SIZE_T int2e_ipsrsr1_sph(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { +FINT ng[] = {2, 1, 0, 0, 3, 4, 1, 3}; +CINTEnvVars envs; +CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout2e_int2e_ipsrsr1; +return CINT2e_drv(out, dims, &envs, opt, cache, &c2s_sph_2e1); +} +CACHE_SIZE_T int2e_ipsrsr1_spinor(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { +FINT ng[] = {2, 1, 0, 0, 3, 4, 1, 3}; +CINTEnvVars envs; +CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout2e_int2e_ipsrsr1; +return CINT2e_spinor_drv(out, dims, &envs, opt, cache, &c2s_si_2e1, &c2s_sf_2e2); +} +ALL_CINT(int2e_ipsrsr1) +ALL_CINT_FORTRAN_(int2e_ipsrsr1) + +void CINTgout2e_int2e_ip1srsr2(dtype *gout, +dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +FINT nf = envs->nf; +FINT nrys_roots = envs->nrys_roots; +FINT ix, iy, iz, i, n; +dtype *g0 = g; +dtype *g1 = g0 + envs->g_size * 3; +dtype *g2 = g1 + envs->g_size * 3; +dtype *g3 = g2 + envs->g_size * 3; +dtype *g4 = g3 + envs->g_size * 3; +dtype *g5 = g4 + envs->g_size * 3; +dtype *g6 = g5 + envs->g_size * 3; +dtype *g7 = g6 + envs->g_size * 3; +G2E_R_L(g1, g0, envs->i_l+1, envs->j_l+0, envs->k_l+1, envs->l_l+0); +G2E_R_K(g2, g0, envs->i_l+1, envs->j_l+0, envs->k_l+0, envs->l_l); +G2E_R_K(g3, g1, envs->i_l+1, envs->j_l+0, envs->k_l+0, envs->l_l); +G2E_D_I(g4, g0, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); +G2E_D_I(g5, g1, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); +G2E_D_I(g6, g2, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); +G2E_D_I(g7, g3, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); +dtype s[27]; +for (n = 0; n < nf; n++) { +ix = idx[0+n*3]; +iy = idx[1+n*3]; +iz = idx[2+n*3]; +for (i = 0; i < 27; i++) { s[i] = 0; } +for (i = 0; i < nrys_roots; i++) { +s[0] += g7[ix+i] * g0[iy+i] * g0[iz+i]; +s[1] += g6[ix+i] * g1[iy+i] * g0[iz+i]; +s[2] += g6[ix+i] * g0[iy+i] * g1[iz+i]; +s[3] += g5[ix+i] * g2[iy+i] * g0[iz+i]; +s[4] += g4[ix+i] * g3[iy+i] * g0[iz+i]; +s[5] += g4[ix+i] * g2[iy+i] * g1[iz+i]; +s[6] += g5[ix+i] * g0[iy+i] * g2[iz+i]; +s[7] += g4[ix+i] * g1[iy+i] * g2[iz+i]; +s[8] += g4[ix+i] * g0[iy+i] * g3[iz+i]; +s[9] += g3[ix+i] * g4[iy+i] * g0[iz+i]; +s[10] += g2[ix+i] * g5[iy+i] * g0[iz+i]; +s[11] += g2[ix+i] * g4[iy+i] * g1[iz+i]; +s[12] += g1[ix+i] * g6[iy+i] * g0[iz+i]; +s[13] += g0[ix+i] * g7[iy+i] * g0[iz+i]; +s[14] += g0[ix+i] * g6[iy+i] * g1[iz+i]; +s[15] += g1[ix+i] * g4[iy+i] * g2[iz+i]; +s[16] += g0[ix+i] * g5[iy+i] * g2[iz+i]; +s[17] += g0[ix+i] * g4[iy+i] * g3[iz+i]; +s[18] += g3[ix+i] * g0[iy+i] * g4[iz+i]; +s[19] += g2[ix+i] * g1[iy+i] * g4[iz+i]; +s[20] += g2[ix+i] * g0[iy+i] * g5[iz+i]; +s[21] += g1[ix+i] * g2[iy+i] * g4[iz+i]; +s[22] += g0[ix+i] * g3[iy+i] * g4[iz+i]; +s[23] += g0[ix+i] * g2[iy+i] * g5[iz+i]; +s[24] += g1[ix+i] * g0[iy+i] * g6[iz+i]; +s[25] += g0[ix+i] * g1[iy+i] * g6[iz+i]; +s[26] += g0[ix+i] * g0[iy+i] * g7[iz+i]; +} +if (gout_empty) { +gout[n*12+0] = + s[5] - s[7]; +gout[n*12+1] = + s[6] - s[2]; +gout[n*12+2] = + s[1] - s[3]; +gout[n*12+3] = + s[0] + s[4] + s[8]; +gout[n*12+4] = + s[14] - s[16]; +gout[n*12+5] = + s[15] - s[11]; +gout[n*12+6] = + s[10] - s[12]; +gout[n*12+7] = + s[9] + s[13] + s[17]; +gout[n*12+8] = + s[23] - s[25]; +gout[n*12+9] = + s[24] - s[20]; +gout[n*12+10] = + s[19] - s[21]; +gout[n*12+11] = + s[18] + s[22] + s[26]; +} else { +gout[n*12+0] += + s[5] - s[7]; +gout[n*12+1] += + s[6] - s[2]; +gout[n*12+2] += + s[1] - s[3]; +gout[n*12+3] += + s[0] + s[4] + s[8]; +gout[n*12+4] += + s[14] - s[16]; +gout[n*12+5] += + s[15] - s[11]; +gout[n*12+6] += + s[10] - s[12]; +gout[n*12+7] += + s[9] + s[13] + s[17]; +gout[n*12+8] += + s[23] - s[25]; +gout[n*12+9] += + s[24] - s[20]; +gout[n*12+10] += + s[19] - s[21]; +gout[n*12+11] += + s[18] + s[22] + s[26]; +}}} +void int2e_ip1srsr2_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { +FINT ng[] = {1, 0, 1, 1, 3, 1, 4, 3}; +CINTall_2e_optimizer(opt, ng, atm, natm, bas, nbas, env); +} +CACHE_SIZE_T int2e_ip1srsr2_cart(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { +FINT ng[] = {1, 0, 1, 1, 3, 1, 4, 3}; +CINTEnvVars envs; +CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout2e_int2e_ip1srsr2; +return CINT2e_drv(out, dims, &envs, opt, cache, &c2s_cart_2e1); +} +CACHE_SIZE_T int2e_ip1srsr2_sph(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { +FINT ng[] = {1, 0, 1, 1, 3, 1, 4, 3}; +CINTEnvVars envs; +CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout2e_int2e_ip1srsr2; +return CINT2e_drv(out, dims, &envs, opt, cache, &c2s_sph_2e1); +} +CACHE_SIZE_T int2e_ip1srsr2_spinor(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { +FINT ng[] = {1, 0, 1, 1, 3, 1, 4, 3}; +CINTEnvVars envs; +CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout2e_int2e_ip1srsr2; +return CINT2e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_2e1, &c2s_si_2e2); +} +ALL_CINT(int2e_ip1srsr2) +ALL_CINT_FORTRAN_(int2e_ip1srsr2) + +void CINTgout2e_int2e_ipsrsr1srsr2(dtype *gout, +dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { +FINT nf = envs->nf; +FINT nrys_roots = envs->nrys_roots; +FINT ix, iy, iz, i, n; +dtype *g0 = g; +dtype *g1 = g0 + envs->g_size * 3; +dtype *g2 = g1 + envs->g_size * 3; +dtype *g3 = g2 + envs->g_size * 3; +dtype *g4 = g3 + envs->g_size * 3; +dtype *g5 = g4 + envs->g_size * 3; +dtype *g6 = g5 + envs->g_size * 3; +dtype *g7 = g6 + envs->g_size * 3; +dtype *g8 = g7 + envs->g_size * 3; +dtype *g9 = g8 + envs->g_size * 3; +dtype *g10 = g9 + envs->g_size * 3; +dtype *g11 = g10 + envs->g_size * 3; +dtype *g12 = g11 + envs->g_size * 3; +dtype *g13 = g12 + envs->g_size * 3; +dtype *g14 = g13 + envs->g_size * 3; +dtype *g15 = g14 + envs->g_size * 3; +dtype *g16 = g15 + envs->g_size * 3; +dtype *g17 = g16 + envs->g_size * 3; +dtype *g18 = g17 + envs->g_size * 3; +dtype *g19 = g18 + envs->g_size * 3; +dtype *g20 = g19 + envs->g_size * 3; +dtype *g21 = g20 + envs->g_size * 3; +dtype *g22 = g21 + envs->g_size * 3; +dtype *g23 = g22 + envs->g_size * 3; +dtype *g24 = g23 + envs->g_size * 3; +dtype *g25 = g24 + envs->g_size * 3; +dtype *g26 = g25 + envs->g_size * 3; +dtype *g27 = g26 + envs->g_size * 3; +dtype *g28 = g27 + envs->g_size * 3; +dtype *g29 = g28 + envs->g_size * 3; +dtype *g30 = g29 + envs->g_size * 3; +dtype *g31 = g30 + envs->g_size * 3; +G2E_R_L(g1, g0, envs->i_l+2, envs->j_l+1, envs->k_l+1, envs->l_l+0); +G2E_R_K(g2, g0, envs->i_l+2, envs->j_l+1, envs->k_l+0, envs->l_l); +G2E_R_K(g3, g1, envs->i_l+2, envs->j_l+1, envs->k_l+0, envs->l_l); +G2E_R_J(g4, g0, envs->i_l+2, envs->j_l+0, envs->k_l, envs->l_l); +G2E_R_J(g5, g1, envs->i_l+2, envs->j_l+0, envs->k_l, envs->l_l); +G2E_R_J(g6, g2, envs->i_l+2, envs->j_l+0, envs->k_l, envs->l_l); +G2E_R_J(g7, g3, envs->i_l+2, envs->j_l+0, envs->k_l, envs->l_l); +G2E_D_I(g8, g0, envs->i_l+1, envs->j_l, envs->k_l, envs->l_l); +G2E_D_I(g9, g1, envs->i_l+1, envs->j_l, envs->k_l, envs->l_l); +G2E_D_I(g10, g2, envs->i_l+1, envs->j_l, envs->k_l, envs->l_l); +G2E_D_I(g11, g3, envs->i_l+1, envs->j_l, envs->k_l, envs->l_l); +G2E_D_I(g12, g4, envs->i_l+1, envs->j_l, envs->k_l, envs->l_l); +G2E_D_I(g13, g5, envs->i_l+1, envs->j_l, envs->k_l, envs->l_l); +G2E_D_I(g14, g6, envs->i_l+1, envs->j_l, envs->k_l, envs->l_l); +G2E_D_I(g15, g7, envs->i_l+1, envs->j_l, envs->k_l, envs->l_l); +G2E_R_I(g16, g0, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); +G2E_R_I(g17, g1, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); +G2E_R_I(g18, g2, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); +G2E_R_I(g19, g3, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); +G2E_R_I(g20, g4, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); +G2E_R_I(g21, g5, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); +G2E_R_I(g22, g6, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); +G2E_R_I(g23, g7, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); +G2E_R_I(g24, g8, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); +G2E_R_I(g25, g9, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); +G2E_R_I(g26, g10, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); +G2E_R_I(g27, g11, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); +G2E_R_I(g28, g12, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); +G2E_R_I(g29, g13, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); +G2E_R_I(g30, g14, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); +G2E_R_I(g31, g15, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); +dtype s[243]; +for (n = 0; n < nf; n++) { +ix = idx[0+n*3]; +iy = idx[1+n*3]; +iz = idx[2+n*3]; +for (i = 0; i < 243; i++) { s[i] = 0; } +for (i = 0; i < nrys_roots; i++) { +s[0] += g31[ix+i] * g0[iy+i] * g0[iz+i]; +s[1] += g30[ix+i] * g1[iy+i] * g0[iz+i]; +s[2] += g30[ix+i] * g0[iy+i] * g1[iz+i]; +s[3] += g29[ix+i] * g2[iy+i] * g0[iz+i]; +s[4] += g28[ix+i] * g3[iy+i] * g0[iz+i]; +s[5] += g28[ix+i] * g2[iy+i] * g1[iz+i]; +s[6] += g29[ix+i] * g0[iy+i] * g2[iz+i]; +s[7] += g28[ix+i] * g1[iy+i] * g2[iz+i]; +s[8] += g28[ix+i] * g0[iy+i] * g3[iz+i]; +s[9] += g27[ix+i] * g4[iy+i] * g0[iz+i]; +s[10] += g26[ix+i] * g5[iy+i] * g0[iz+i]; +s[11] += g26[ix+i] * g4[iy+i] * g1[iz+i]; +s[12] += g25[ix+i] * g6[iy+i] * g0[iz+i]; +s[13] += g24[ix+i] * g7[iy+i] * g0[iz+i]; +s[14] += g24[ix+i] * g6[iy+i] * g1[iz+i]; +s[15] += g25[ix+i] * g4[iy+i] * g2[iz+i]; +s[16] += g24[ix+i] * g5[iy+i] * g2[iz+i]; +s[17] += g24[ix+i] * g4[iy+i] * g3[iz+i]; +s[18] += g27[ix+i] * g0[iy+i] * g4[iz+i]; +s[19] += g26[ix+i] * g1[iy+i] * g4[iz+i]; +s[20] += g26[ix+i] * g0[iy+i] * g5[iz+i]; +s[21] += g25[ix+i] * g2[iy+i] * g4[iz+i]; +s[22] += g24[ix+i] * g3[iy+i] * g4[iz+i]; +s[23] += g24[ix+i] * g2[iy+i] * g5[iz+i]; +s[24] += g25[ix+i] * g0[iy+i] * g6[iz+i]; +s[25] += g24[ix+i] * g1[iy+i] * g6[iz+i]; +s[26] += g24[ix+i] * g0[iy+i] * g7[iz+i]; +s[27] += g23[ix+i] * g8[iy+i] * g0[iz+i]; +s[28] += g22[ix+i] * g9[iy+i] * g0[iz+i]; +s[29] += g22[ix+i] * g8[iy+i] * g1[iz+i]; +s[30] += g21[ix+i] * g10[iy+i] * g0[iz+i]; +s[31] += g20[ix+i] * g11[iy+i] * g0[iz+i]; +s[32] += g20[ix+i] * g10[iy+i] * g1[iz+i]; +s[33] += g21[ix+i] * g8[iy+i] * g2[iz+i]; +s[34] += g20[ix+i] * g9[iy+i] * g2[iz+i]; +s[35] += g20[ix+i] * g8[iy+i] * g3[iz+i]; +s[36] += g19[ix+i] * g12[iy+i] * g0[iz+i]; +s[37] += g18[ix+i] * g13[iy+i] * g0[iz+i]; +s[38] += g18[ix+i] * g12[iy+i] * g1[iz+i]; +s[39] += g17[ix+i] * g14[iy+i] * g0[iz+i]; +s[40] += g16[ix+i] * g15[iy+i] * g0[iz+i]; +s[41] += g16[ix+i] * g14[iy+i] * g1[iz+i]; +s[42] += g17[ix+i] * g12[iy+i] * g2[iz+i]; +s[43] += g16[ix+i] * g13[iy+i] * g2[iz+i]; +s[44] += g16[ix+i] * g12[iy+i] * g3[iz+i]; +s[45] += g19[ix+i] * g8[iy+i] * g4[iz+i]; +s[46] += g18[ix+i] * g9[iy+i] * g4[iz+i]; +s[47] += g18[ix+i] * g8[iy+i] * g5[iz+i]; +s[48] += g17[ix+i] * g10[iy+i] * g4[iz+i]; +s[49] += g16[ix+i] * g11[iy+i] * g4[iz+i]; +s[50] += g16[ix+i] * g10[iy+i] * g5[iz+i]; +s[51] += g17[ix+i] * g8[iy+i] * g6[iz+i]; +s[52] += g16[ix+i] * g9[iy+i] * g6[iz+i]; +s[53] += g16[ix+i] * g8[iy+i] * g7[iz+i]; +s[54] += g23[ix+i] * g0[iy+i] * g8[iz+i]; +s[55] += g22[ix+i] * g1[iy+i] * g8[iz+i]; +s[56] += g22[ix+i] * g0[iy+i] * g9[iz+i]; +s[57] += g21[ix+i] * g2[iy+i] * g8[iz+i]; +s[58] += g20[ix+i] * g3[iy+i] * g8[iz+i]; +s[59] += g20[ix+i] * g2[iy+i] * g9[iz+i]; +s[60] += g21[ix+i] * g0[iy+i] * g10[iz+i]; +s[61] += g20[ix+i] * g1[iy+i] * g10[iz+i]; +s[62] += g20[ix+i] * g0[iy+i] * g11[iz+i]; +s[63] += g19[ix+i] * g4[iy+i] * g8[iz+i]; +s[64] += g18[ix+i] * g5[iy+i] * g8[iz+i]; +s[65] += g18[ix+i] * g4[iy+i] * g9[iz+i]; +s[66] += g17[ix+i] * g6[iy+i] * g8[iz+i]; +s[67] += g16[ix+i] * g7[iy+i] * g8[iz+i]; +s[68] += g16[ix+i] * g6[iy+i] * g9[iz+i]; +s[69] += g17[ix+i] * g4[iy+i] * g10[iz+i]; +s[70] += g16[ix+i] * g5[iy+i] * g10[iz+i]; +s[71] += g16[ix+i] * g4[iy+i] * g11[iz+i]; +s[72] += g19[ix+i] * g0[iy+i] * g12[iz+i]; +s[73] += g18[ix+i] * g1[iy+i] * g12[iz+i]; +s[74] += g18[ix+i] * g0[iy+i] * g13[iz+i]; +s[75] += g17[ix+i] * g2[iy+i] * g12[iz+i]; +s[76] += g16[ix+i] * g3[iy+i] * g12[iz+i]; +s[77] += g16[ix+i] * g2[iy+i] * g13[iz+i]; +s[78] += g17[ix+i] * g0[iy+i] * g14[iz+i]; +s[79] += g16[ix+i] * g1[iy+i] * g14[iz+i]; +s[80] += g16[ix+i] * g0[iy+i] * g15[iz+i]; +s[81] += g15[ix+i] * g16[iy+i] * g0[iz+i]; +s[82] += g14[ix+i] * g17[iy+i] * g0[iz+i]; +s[83] += g14[ix+i] * g16[iy+i] * g1[iz+i]; +s[84] += g13[ix+i] * g18[iy+i] * g0[iz+i]; +s[85] += g12[ix+i] * g19[iy+i] * g0[iz+i]; +s[86] += g12[ix+i] * g18[iy+i] * g1[iz+i]; +s[87] += g13[ix+i] * g16[iy+i] * g2[iz+i]; +s[88] += g12[ix+i] * g17[iy+i] * g2[iz+i]; +s[89] += g12[ix+i] * g16[iy+i] * g3[iz+i]; +s[90] += g11[ix+i] * g20[iy+i] * g0[iz+i]; +s[91] += g10[ix+i] * g21[iy+i] * g0[iz+i]; +s[92] += g10[ix+i] * g20[iy+i] * g1[iz+i]; +s[93] += g9[ix+i] * g22[iy+i] * g0[iz+i]; +s[94] += g8[ix+i] * g23[iy+i] * g0[iz+i]; +s[95] += g8[ix+i] * g22[iy+i] * g1[iz+i]; +s[96] += g9[ix+i] * g20[iy+i] * g2[iz+i]; +s[97] += g8[ix+i] * g21[iy+i] * g2[iz+i]; +s[98] += g8[ix+i] * g20[iy+i] * g3[iz+i]; +s[99] += g11[ix+i] * g16[iy+i] * g4[iz+i]; +s[100] += g10[ix+i] * g17[iy+i] * g4[iz+i]; +s[101] += g10[ix+i] * g16[iy+i] * g5[iz+i]; +s[102] += g9[ix+i] * g18[iy+i] * g4[iz+i]; +s[103] += g8[ix+i] * g19[iy+i] * g4[iz+i]; +s[104] += g8[ix+i] * g18[iy+i] * g5[iz+i]; +s[105] += g9[ix+i] * g16[iy+i] * g6[iz+i]; +s[106] += g8[ix+i] * g17[iy+i] * g6[iz+i]; +s[107] += g8[ix+i] * g16[iy+i] * g7[iz+i]; +s[108] += g7[ix+i] * g24[iy+i] * g0[iz+i]; +s[109] += g6[ix+i] * g25[iy+i] * g0[iz+i]; +s[110] += g6[ix+i] * g24[iy+i] * g1[iz+i]; +s[111] += g5[ix+i] * g26[iy+i] * g0[iz+i]; +s[112] += g4[ix+i] * g27[iy+i] * g0[iz+i]; +s[113] += g4[ix+i] * g26[iy+i] * g1[iz+i]; +s[114] += g5[ix+i] * g24[iy+i] * g2[iz+i]; +s[115] += g4[ix+i] * g25[iy+i] * g2[iz+i]; +s[116] += g4[ix+i] * g24[iy+i] * g3[iz+i]; +s[117] += g3[ix+i] * g28[iy+i] * g0[iz+i]; +s[118] += g2[ix+i] * g29[iy+i] * g0[iz+i]; +s[119] += g2[ix+i] * g28[iy+i] * g1[iz+i]; +s[120] += g1[ix+i] * g30[iy+i] * g0[iz+i]; +s[121] += g0[ix+i] * g31[iy+i] * g0[iz+i]; +s[122] += g0[ix+i] * g30[iy+i] * g1[iz+i]; +s[123] += g1[ix+i] * g28[iy+i] * g2[iz+i]; +s[124] += g0[ix+i] * g29[iy+i] * g2[iz+i]; +s[125] += g0[ix+i] * g28[iy+i] * g3[iz+i]; +s[126] += g3[ix+i] * g24[iy+i] * g4[iz+i]; +s[127] += g2[ix+i] * g25[iy+i] * g4[iz+i]; +s[128] += g2[ix+i] * g24[iy+i] * g5[iz+i]; +s[129] += g1[ix+i] * g26[iy+i] * g4[iz+i]; +s[130] += g0[ix+i] * g27[iy+i] * g4[iz+i]; +s[131] += g0[ix+i] * g26[iy+i] * g5[iz+i]; +s[132] += g1[ix+i] * g24[iy+i] * g6[iz+i]; +s[133] += g0[ix+i] * g25[iy+i] * g6[iz+i]; +s[134] += g0[ix+i] * g24[iy+i] * g7[iz+i]; +s[135] += g7[ix+i] * g16[iy+i] * g8[iz+i]; +s[136] += g6[ix+i] * g17[iy+i] * g8[iz+i]; +s[137] += g6[ix+i] * g16[iy+i] * g9[iz+i]; +s[138] += g5[ix+i] * g18[iy+i] * g8[iz+i]; +s[139] += g4[ix+i] * g19[iy+i] * g8[iz+i]; +s[140] += g4[ix+i] * g18[iy+i] * g9[iz+i]; +s[141] += g5[ix+i] * g16[iy+i] * g10[iz+i]; +s[142] += g4[ix+i] * g17[iy+i] * g10[iz+i]; +s[143] += g4[ix+i] * g16[iy+i] * g11[iz+i]; +s[144] += g3[ix+i] * g20[iy+i] * g8[iz+i]; +s[145] += g2[ix+i] * g21[iy+i] * g8[iz+i]; +s[146] += g2[ix+i] * g20[iy+i] * g9[iz+i]; +s[147] += g1[ix+i] * g22[iy+i] * g8[iz+i]; +s[148] += g0[ix+i] * g23[iy+i] * g8[iz+i]; +s[149] += g0[ix+i] * g22[iy+i] * g9[iz+i]; +s[150] += g1[ix+i] * g20[iy+i] * g10[iz+i]; +s[151] += g0[ix+i] * g21[iy+i] * g10[iz+i]; +s[152] += g0[ix+i] * g20[iy+i] * g11[iz+i]; +s[153] += g3[ix+i] * g16[iy+i] * g12[iz+i]; +s[154] += g2[ix+i] * g17[iy+i] * g12[iz+i]; +s[155] += g2[ix+i] * g16[iy+i] * g13[iz+i]; +s[156] += g1[ix+i] * g18[iy+i] * g12[iz+i]; +s[157] += g0[ix+i] * g19[iy+i] * g12[iz+i]; +s[158] += g0[ix+i] * g18[iy+i] * g13[iz+i]; +s[159] += g1[ix+i] * g16[iy+i] * g14[iz+i]; +s[160] += g0[ix+i] * g17[iy+i] * g14[iz+i]; +s[161] += g0[ix+i] * g16[iy+i] * g15[iz+i]; +s[162] += g15[ix+i] * g0[iy+i] * g16[iz+i]; +s[163] += g14[ix+i] * g1[iy+i] * g16[iz+i]; +s[164] += g14[ix+i] * g0[iy+i] * g17[iz+i]; +s[165] += g13[ix+i] * g2[iy+i] * g16[iz+i]; +s[166] += g12[ix+i] * g3[iy+i] * g16[iz+i]; +s[167] += g12[ix+i] * g2[iy+i] * g17[iz+i]; +s[168] += g13[ix+i] * g0[iy+i] * g18[iz+i]; +s[169] += g12[ix+i] * g1[iy+i] * g18[iz+i]; +s[170] += g12[ix+i] * g0[iy+i] * g19[iz+i]; +s[171] += g11[ix+i] * g4[iy+i] * g16[iz+i]; +s[172] += g10[ix+i] * g5[iy+i] * g16[iz+i]; +s[173] += g10[ix+i] * g4[iy+i] * g17[iz+i]; +s[174] += g9[ix+i] * g6[iy+i] * g16[iz+i]; +s[175] += g8[ix+i] * g7[iy+i] * g16[iz+i]; +s[176] += g8[ix+i] * g6[iy+i] * g17[iz+i]; +s[177] += g9[ix+i] * g4[iy+i] * g18[iz+i]; +s[178] += g8[ix+i] * g5[iy+i] * g18[iz+i]; +s[179] += g8[ix+i] * g4[iy+i] * g19[iz+i]; +s[180] += g11[ix+i] * g0[iy+i] * g20[iz+i]; +s[181] += g10[ix+i] * g1[iy+i] * g20[iz+i]; +s[182] += g10[ix+i] * g0[iy+i] * g21[iz+i]; +s[183] += g9[ix+i] * g2[iy+i] * g20[iz+i]; +s[184] += g8[ix+i] * g3[iy+i] * g20[iz+i]; +s[185] += g8[ix+i] * g2[iy+i] * g21[iz+i]; +s[186] += g9[ix+i] * g0[iy+i] * g22[iz+i]; +s[187] += g8[ix+i] * g1[iy+i] * g22[iz+i]; +s[188] += g8[ix+i] * g0[iy+i] * g23[iz+i]; +s[189] += g7[ix+i] * g8[iy+i] * g16[iz+i]; +s[190] += g6[ix+i] * g9[iy+i] * g16[iz+i]; +s[191] += g6[ix+i] * g8[iy+i] * g17[iz+i]; +s[192] += g5[ix+i] * g10[iy+i] * g16[iz+i]; +s[193] += g4[ix+i] * g11[iy+i] * g16[iz+i]; +s[194] += g4[ix+i] * g10[iy+i] * g17[iz+i]; +s[195] += g5[ix+i] * g8[iy+i] * g18[iz+i]; +s[196] += g4[ix+i] * g9[iy+i] * g18[iz+i]; +s[197] += g4[ix+i] * g8[iy+i] * g19[iz+i]; +s[198] += g3[ix+i] * g12[iy+i] * g16[iz+i]; +s[199] += g2[ix+i] * g13[iy+i] * g16[iz+i]; +s[200] += g2[ix+i] * g12[iy+i] * g17[iz+i]; +s[201] += g1[ix+i] * g14[iy+i] * g16[iz+i]; +s[202] += g0[ix+i] * g15[iy+i] * g16[iz+i]; +s[203] += g0[ix+i] * g14[iy+i] * g17[iz+i]; +s[204] += g1[ix+i] * g12[iy+i] * g18[iz+i]; +s[205] += g0[ix+i] * g13[iy+i] * g18[iz+i]; +s[206] += g0[ix+i] * g12[iy+i] * g19[iz+i]; +s[207] += g3[ix+i] * g8[iy+i] * g20[iz+i]; +s[208] += g2[ix+i] * g9[iy+i] * g20[iz+i]; +s[209] += g2[ix+i] * g8[iy+i] * g21[iz+i]; +s[210] += g1[ix+i] * g10[iy+i] * g20[iz+i]; +s[211] += g0[ix+i] * g11[iy+i] * g20[iz+i]; +s[212] += g0[ix+i] * g10[iy+i] * g21[iz+i]; +s[213] += g1[ix+i] * g8[iy+i] * g22[iz+i]; +s[214] += g0[ix+i] * g9[iy+i] * g22[iz+i]; +s[215] += g0[ix+i] * g8[iy+i] * g23[iz+i]; +s[216] += g7[ix+i] * g0[iy+i] * g24[iz+i]; +s[217] += g6[ix+i] * g1[iy+i] * g24[iz+i]; +s[218] += g6[ix+i] * g0[iy+i] * g25[iz+i]; +s[219] += g5[ix+i] * g2[iy+i] * g24[iz+i]; +s[220] += g4[ix+i] * g3[iy+i] * g24[iz+i]; +s[221] += g4[ix+i] * g2[iy+i] * g25[iz+i]; +s[222] += g5[ix+i] * g0[iy+i] * g26[iz+i]; +s[223] += g4[ix+i] * g1[iy+i] * g26[iz+i]; +s[224] += g4[ix+i] * g0[iy+i] * g27[iz+i]; +s[225] += g3[ix+i] * g4[iy+i] * g24[iz+i]; +s[226] += g2[ix+i] * g5[iy+i] * g24[iz+i]; +s[227] += g2[ix+i] * g4[iy+i] * g25[iz+i]; +s[228] += g1[ix+i] * g6[iy+i] * g24[iz+i]; +s[229] += g0[ix+i] * g7[iy+i] * g24[iz+i]; +s[230] += g0[ix+i] * g6[iy+i] * g25[iz+i]; +s[231] += g1[ix+i] * g4[iy+i] * g26[iz+i]; +s[232] += g0[ix+i] * g5[iy+i] * g26[iz+i]; +s[233] += g0[ix+i] * g4[iy+i] * g27[iz+i]; +s[234] += g3[ix+i] * g0[iy+i] * g28[iz+i]; +s[235] += g2[ix+i] * g1[iy+i] * g28[iz+i]; +s[236] += g2[ix+i] * g0[iy+i] * g29[iz+i]; +s[237] += g1[ix+i] * g2[iy+i] * g28[iz+i]; +s[238] += g0[ix+i] * g3[iy+i] * g28[iz+i]; +s[239] += g0[ix+i] * g2[iy+i] * g29[iz+i]; +s[240] += g1[ix+i] * g0[iy+i] * g30[iz+i]; +s[241] += g0[ix+i] * g1[iy+i] * g30[iz+i]; +s[242] += g0[ix+i] * g0[iy+i] * g31[iz+i]; +} +if (gout_empty) { +gout[n*48+0] = + s[104] - s[176] - s[106] + s[178]; +gout[n*48+1] = + s[167] - s[23] - s[169] + s[25]; +gout[n*48+2] = + s[14] - s[86] - s[16] + s[88]; +gout[n*48+3] = + s[5] + s[95] + s[185] - s[7] - s[97] - s[187]; +gout[n*48+4] = + s[105] - s[177] - s[101] + s[173]; +gout[n*48+5] = + s[168] - s[24] - s[164] + s[20]; +gout[n*48+6] = + s[15] - s[87] - s[11] + s[83]; +gout[n*48+7] = + s[6] + s[96] + s[186] - s[2] - s[92] - s[182]; +gout[n*48+8] = + s[100] - s[172] - s[102] + s[174]; +gout[n*48+9] = + s[163] - s[19] - s[165] + s[21]; +gout[n*48+10] = + s[10] - s[82] - s[12] + s[84]; +gout[n*48+11] = + s[1] + s[91] + s[181] - s[3] - s[93] - s[183]; +gout[n*48+12] = + s[99] - s[171] + s[103] - s[175] + s[107] - s[179]; +gout[n*48+13] = + s[162] - s[18] + s[166] - s[22] + s[170] - s[26]; +gout[n*48+14] = + s[9] - s[81] + s[13] - s[85] + s[17] - s[89]; +gout[n*48+15] = + s[0] + s[90] + s[180] + s[4] + s[94] + s[184] + s[8] + s[98] + s[188]; +gout[n*48+16] = + s[131] - s[203] - s[133] + s[205]; +gout[n*48+17] = + s[194] - s[50] - s[196] + s[52]; +gout[n*48+18] = + s[41] - s[113] - s[43] + s[115]; +gout[n*48+19] = + s[32] + s[122] + s[212] - s[34] - s[124] - s[214]; +gout[n*48+20] = + s[132] - s[204] - s[128] + s[200]; +gout[n*48+21] = + s[195] - s[51] - s[191] + s[47]; +gout[n*48+22] = + s[42] - s[114] - s[38] + s[110]; +gout[n*48+23] = + s[33] + s[123] + s[213] - s[29] - s[119] - s[209]; +gout[n*48+24] = + s[127] - s[199] - s[129] + s[201]; +gout[n*48+25] = + s[190] - s[46] - s[192] + s[48]; +gout[n*48+26] = + s[37] - s[109] - s[39] + s[111]; +gout[n*48+27] = + s[28] + s[118] + s[208] - s[30] - s[120] - s[210]; +gout[n*48+28] = + s[126] - s[198] + s[130] - s[202] + s[134] - s[206]; +gout[n*48+29] = + s[189] - s[45] + s[193] - s[49] + s[197] - s[53]; +gout[n*48+30] = + s[36] - s[108] + s[40] - s[112] + s[44] - s[116]; +gout[n*48+31] = + s[27] + s[117] + s[207] + s[31] + s[121] + s[211] + s[35] + s[125] + s[215]; +gout[n*48+32] = + s[158] - s[230] - s[160] + s[232]; +gout[n*48+33] = + s[221] - s[77] - s[223] + s[79]; +gout[n*48+34] = + s[68] - s[140] - s[70] + s[142]; +gout[n*48+35] = + s[59] + s[149] + s[239] - s[61] - s[151] - s[241]; +gout[n*48+36] = + s[159] - s[231] - s[155] + s[227]; +gout[n*48+37] = + s[222] - s[78] - s[218] + s[74]; +gout[n*48+38] = + s[69] - s[141] - s[65] + s[137]; +gout[n*48+39] = + s[60] + s[150] + s[240] - s[56] - s[146] - s[236]; +gout[n*48+40] = + s[154] - s[226] - s[156] + s[228]; +gout[n*48+41] = + s[217] - s[73] - s[219] + s[75]; +gout[n*48+42] = + s[64] - s[136] - s[66] + s[138]; +gout[n*48+43] = + s[55] + s[145] + s[235] - s[57] - s[147] - s[237]; +gout[n*48+44] = + s[153] - s[225] + s[157] - s[229] + s[161] - s[233]; +gout[n*48+45] = + s[216] - s[72] + s[220] - s[76] + s[224] - s[80]; +gout[n*48+46] = + s[63] - s[135] + s[67] - s[139] + s[71] - s[143]; +gout[n*48+47] = + s[54] + s[144] + s[234] + s[58] + s[148] + s[238] + s[62] + s[152] + s[242]; +} else { +gout[n*48+0] += + s[104] - s[176] - s[106] + s[178]; +gout[n*48+1] += + s[167] - s[23] - s[169] + s[25]; +gout[n*48+2] += + s[14] - s[86] - s[16] + s[88]; +gout[n*48+3] += + s[5] + s[95] + s[185] - s[7] - s[97] - s[187]; +gout[n*48+4] += + s[105] - s[177] - s[101] + s[173]; +gout[n*48+5] += + s[168] - s[24] - s[164] + s[20]; +gout[n*48+6] += + s[15] - s[87] - s[11] + s[83]; +gout[n*48+7] += + s[6] + s[96] + s[186] - s[2] - s[92] - s[182]; +gout[n*48+8] += + s[100] - s[172] - s[102] + s[174]; +gout[n*48+9] += + s[163] - s[19] - s[165] + s[21]; +gout[n*48+10] += + s[10] - s[82] - s[12] + s[84]; +gout[n*48+11] += + s[1] + s[91] + s[181] - s[3] - s[93] - s[183]; +gout[n*48+12] += + s[99] - s[171] + s[103] - s[175] + s[107] - s[179]; +gout[n*48+13] += + s[162] - s[18] + s[166] - s[22] + s[170] - s[26]; +gout[n*48+14] += + s[9] - s[81] + s[13] - s[85] + s[17] - s[89]; +gout[n*48+15] += + s[0] + s[90] + s[180] + s[4] + s[94] + s[184] + s[8] + s[98] + s[188]; +gout[n*48+16] += + s[131] - s[203] - s[133] + s[205]; +gout[n*48+17] += + s[194] - s[50] - s[196] + s[52]; +gout[n*48+18] += + s[41] - s[113] - s[43] + s[115]; +gout[n*48+19] += + s[32] + s[122] + s[212] - s[34] - s[124] - s[214]; +gout[n*48+20] += + s[132] - s[204] - s[128] + s[200]; +gout[n*48+21] += + s[195] - s[51] - s[191] + s[47]; +gout[n*48+22] += + s[42] - s[114] - s[38] + s[110]; +gout[n*48+23] += + s[33] + s[123] + s[213] - s[29] - s[119] - s[209]; +gout[n*48+24] += + s[127] - s[199] - s[129] + s[201]; +gout[n*48+25] += + s[190] - s[46] - s[192] + s[48]; +gout[n*48+26] += + s[37] - s[109] - s[39] + s[111]; +gout[n*48+27] += + s[28] + s[118] + s[208] - s[30] - s[120] - s[210]; +gout[n*48+28] += + s[126] - s[198] + s[130] - s[202] + s[134] - s[206]; +gout[n*48+29] += + s[189] - s[45] + s[193] - s[49] + s[197] - s[53]; +gout[n*48+30] += + s[36] - s[108] + s[40] - s[112] + s[44] - s[116]; +gout[n*48+31] += + s[27] + s[117] + s[207] + s[31] + s[121] + s[211] + s[35] + s[125] + s[215]; +gout[n*48+32] += + s[158] - s[230] - s[160] + s[232]; +gout[n*48+33] += + s[221] - s[77] - s[223] + s[79]; +gout[n*48+34] += + s[68] - s[140] - s[70] + s[142]; +gout[n*48+35] += + s[59] + s[149] + s[239] - s[61] - s[151] - s[241]; +gout[n*48+36] += + s[159] - s[231] - s[155] + s[227]; +gout[n*48+37] += + s[222] - s[78] - s[218] + s[74]; +gout[n*48+38] += + s[69] - s[141] - s[65] + s[137]; +gout[n*48+39] += + s[60] + s[150] + s[240] - s[56] - s[146] - s[236]; +gout[n*48+40] += + s[154] - s[226] - s[156] + s[228]; +gout[n*48+41] += + s[217] - s[73] - s[219] + s[75]; +gout[n*48+42] += + s[64] - s[136] - s[66] + s[138]; +gout[n*48+43] += + s[55] + s[145] + s[235] - s[57] - s[147] - s[237]; +gout[n*48+44] += + s[153] - s[225] + s[157] - s[229] + s[161] - s[233]; +gout[n*48+45] += + s[216] - s[72] + s[220] - s[76] + s[224] - s[80]; +gout[n*48+46] += + s[63] - s[135] + s[67] - s[139] + s[71] - s[143]; +gout[n*48+47] += + s[54] + s[144] + s[234] + s[58] + s[148] + s[238] + s[62] + s[152] + s[242]; +}}} +void int2e_ipsrsr1srsr2_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { +FINT ng[] = {2, 1, 1, 1, 5, 4, 4, 3}; +CINTall_2e_optimizer(opt, ng, atm, natm, bas, nbas, env); +} +CACHE_SIZE_T int2e_ipsrsr1srsr2_cart(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { +FINT ng[] = {2, 1, 1, 1, 5, 4, 4, 3}; +CINTEnvVars envs; +CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout2e_int2e_ipsrsr1srsr2; +return CINT2e_drv(out, dims, &envs, opt, cache, &c2s_cart_2e1); +} +CACHE_SIZE_T int2e_ipsrsr1srsr2_sph(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { +FINT ng[] = {2, 1, 1, 1, 5, 4, 4, 3}; +CINTEnvVars envs; +CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout2e_int2e_ipsrsr1srsr2; +return CINT2e_drv(out, dims, &envs, opt, cache, &c2s_sph_2e1); +} +CACHE_SIZE_T int2e_ipsrsr1srsr2_spinor(dtype *out, FINT *dims, FINT *shls, +FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { +FINT ng[] = {2, 1, 1, 1, 5, 4, 4, 3}; +CINTEnvVars envs; +CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); +envs.f_gout = &CINTgout2e_int2e_ipsrsr1srsr2; +return CINT2e_spinor_drv(out, dims, &envs, opt, cache, &c2s_si_2e1, &c2s_si_2e2); +} */ +ALL_CINT(int2e_ipsrsr1srsr2) +ALL_CINT_FORTRAN_(int2e_ipsrsr1srsr2) + + +FINT CINTlen_cart(const FINT l) +{ + return (l + 1) * (l + 2) / 2; +} + +FINT CINTlen_spinor(const FINT bas_id, const FINT *bas) +{ + if (0 == bas(KAPPA_OF, bas_id)) { + return 4 * bas(ANG_OF, bas_id) + 2; + } else if (bas(KAPPA_OF, bas_id) < 0) { + return 2 * bas(ANG_OF, bas_id) + 2; + } else { + return 2 * bas(ANG_OF, bas_id); + } +} + + +FINT CINTcgtos_cart(const FINT bas_id, const FINT *bas) +{ + FINT l = bas(ANG_OF, bas_id); + return (l+1)*(l+2)/2 * bas(NCTR_OF, bas_id); +} +FINT CINTcgto_cart(const FINT bas_id, const FINT *bas) +{ + FINT l = bas(ANG_OF, bas_id); + return (l+1)*(l+2)/2 * bas(NCTR_OF, bas_id); +} + + +FINT CINTcgtos_spheric(const FINT bas_id, const FINT *bas) +{ + return (bas(ANG_OF, bas_id) * 2 + 1) * bas(NCTR_OF, bas_id); +} +FINT CINTcgto_spheric(const FINT bas_id, const FINT *bas) +{ + return (bas(ANG_OF, bas_id) * 2 + 1) * bas(NCTR_OF, bas_id); +} + + +FINT CINTcgtos_spinor(const FINT bas_id, const FINT *bas) +{ + return CINTlen_spinor(bas_id, bas) * bas(NCTR_OF, bas_id); +} +FINT CINTcgto_spinor(const FINT bas_id, const FINT *bas) +{ + return CINTlen_spinor(bas_id, bas) * bas(NCTR_OF, bas_id); +} + + +FINT CINTtot_pgto_spheric(const FINT *bas, const FINT nbas) +{ + FINT i; + FINT s = 0; + + for (i = 0; i < nbas; i++) { + s += (bas(ANG_OF, i) * 2 + 1) + * bas(NPRIM_OF, i); + } + return s; +} + + +FINT CINTtot_pgto_spinor(const FINT *bas, const FINT nbas) +{ + FINT i; + FINT s = 0; + + for (i = 0; i < nbas; i++) { + s += CINTlen_spinor(i, bas) * bas(NPRIM_OF, i); + } + return s; +} + +#ifdef __cplusplus +static FINT tot_cgto_accum(FINT (*f)(...), const FINT *bas, const FINT nbas) +#else +static FINT tot_cgto_accum(FINT (*f)(), const FINT *bas, const FINT nbas) +#endif + +{ + FINT i; + FINT s = 0; + + for (i = 0; i < nbas; i++) { + s += (*f)(i, bas); + } + return s; +} + +/*FINT CINTtot_cgto_spheric(const FINT *bas, const FINT nbas) +{ + return tot_cgto_accum(&CINTcgto_spheric, bas, nbas); +} + + +FINT CINTtot_cgto_spinor(const FINT *bas, const FINT nbas) +{ + return tot_cgto_accum(&CINTcgto_spinor, bas, nbas); +} + + +FINT CINTtot_cgto_cart(const FINT *bas, const FINT nbas) +{ + return tot_cgto_accum(&CINTcgto_cart, bas, nbas); +}*/ + +#ifdef __cplusplus +static void shells_cgto_offset(FINT (*f)(...), FINT ao_loc[], const FINT *bas, const FINT nbas) +#else +static void shells_cgto_offset(FINT (*f)(), FINT ao_loc[], const FINT *bas, const FINT nbas) +#endif +{ + FINT i; + ao_loc[0] = 0; + for (i = 1; i < nbas; i++) { + ao_loc[i] = ao_loc[i-1] + (*f)(i-1, bas); + } +} + +/*void CINTshells_cart_offset(FINT ao_loc[], const FINT *bas, const FINT nbas) +{ + shells_cgto_offset(&CINTcgto_cart, ao_loc, bas, nbas); +} + + +void CINTshells_spheric_offset(FINT ao_loc[], const FINT *bas, const FINT nbas) +{ + shells_cgto_offset(&CINTcgto_spheric, ao_loc, bas, nbas); +} + + +void CINTshells_spinor_offset(FINT ao_loc[], const FINT *bas, const FINT nbas) +{ + shells_cgto_offset(&CINTcgto_spinor, ao_loc, bas, nbas); +}*/ + + +void CINTcart_comp(FINT *nx, FINT *ny, FINT *nz, const FINT lmax) +{ + FINT inc = 0; + FINT lx, ly, lz; + + for (lx = lmax; lx >= 0; lx--) { + for (ly = lmax - lx; ly >= 0; ly--) { + lz = lmax - lx - ly; + nx[inc] = lx; + ny[inc] = ly; + nz[inc] = lz; + inc++; + } + } +} + + + +#include +#include +#include +#include + +void CINTinit_int3c1e_EnvVars(CINTEnvVars *envs, FINT *ng, FINT *shls, + FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env); + +void CINTg3c1e_ovlp(dtype *g, dtype ai, dtype aj, dtype ak, + CINTEnvVars *envs); +void CINTg3c1e_nuc(dtype *g, dtype ai, dtype aj, dtype ak, dtype *rijk, + dtype *cr, dtype t2, CINTEnvVars *envs); + +void CINTnabla1i_3c1e(dtype *f, const dtype *g, + const FINT li, const FINT lj, const FINT lk, + const CINTEnvVars *envs); + +void CINTnabla1j_3c1e(dtype *f, const dtype *g, + const FINT li, const FINT lj, const FINT lk, + const CINTEnvVars *envs); + +void CINTnabla1k_3c1e(dtype *f, const dtype *g, + const FINT li, const FINT lj, const FINT lk, + const CINTEnvVars *envs); +void CINTx1i_3c1e(dtype *f, const dtype *g, const dtype *ri, + const FINT li, const FINT lj, const FINT lk, + const CINTEnvVars *envs); + +void CINTx1j_3c1e(dtype *f, const dtype *g, const dtype *rj, + const FINT li, const FINT lj, const FINT lk, + const CINTEnvVars *envs); + +void CINTx1k_3c1e(dtype *f, const dtype *g, const dtype *rk, + const FINT li, const FINT lj, const FINT lk, + const CINTEnvVars *envs); + +#define G3C1E_D_I(f, g, li, lj, lk) CINTnabla1i_3c1e(f, g, li, lj, lk, envs) +#define G3C1E_D_J(f, g, li, lj, lk) CINTnabla1j_3c1e(f, g, li, lj, lk, envs) +#define G3C1E_D_K(f, g, li, lj, lk) CINTnabla1k_3c1e(f, g, li, lj, lk, envs) + +#define G3C1E_R0I(f, g, li, lj, lk) CINTx1i_3c1e(f, g, ri, li, lj, lk, envs) +#define G3C1E_R0J(f, g, li, lj, lk) CINTx1j_3c1e(f, g, rj, li, lj, lk, envs) +#define G3C1E_R0K(f, g, li, lj, lk) CINTx1k_3c1e(f, g, rk, li, lj, lk, envs) + +#define G3C1E_RCI(f, g, li, lj, lk) CINTx1i_3c1e(f, g, dri, li, lj, lk, envs) +#define G3C1E_RCJ(f, g, li, lj, lk) CINTx1j_3c1e(f, g, drj, li, lj, lk, envs) +#define G3C1E_RCK(f, g, li, lj, lk) CINTx1k_3c1e(f, g, drk, li, lj, lk, envs) + +#define G3C1E_R_I(f, g, li, lj, lk) f = g + envs->g_stride_i +#define G3C1E_R_J(f, g, li, lj, lk) f = g + envs->g_stride_j +#define G3C1E_R_K(f, g, li, lj, lk) f = g + envs->g_stride_k + + +/*void CINTinit_2e_optimizer(CINTOpt **opt, FINT *atm, FINT natm, + FINT *bas, FINT nbas, dtype *env) +{ + + + CINTOpt *opt0 = (CINTOpt *)malloc(sizeof(CINTOpt)); + + opt0->index_xyz_array = NULL; + opt0->non0ctr = NULL; + opt0->sortedidx = NULL; + opt0->nbas = nbas; + opt0->log_max_coeff = NULL; + opt0->pairdata = NULL; + *opt = opt0; +}*/ +void CINTinit_optimizer(CINTOpt **opt, FINT *atm, FINT natm, + FINT *bas, FINT nbas, dtype *env) +{ + CINTinit_2e_optimizer(opt, atm, natm, bas, nbas, env); +} + +void CINTdel_2e_optimizer(CINTOpt **opt) +{ + CINTOpt *opt0 = *opt; + if (opt0 == NULL) { + return; + } + + if (opt0->index_xyz_array != NULL) { + //free(opt0->index_xyz_array[0]); + //free(opt0->index_xyz_array); + } + + if (opt0->non0ctr != NULL) { + //free(opt0->sortedidx[0]); + //free(opt0->sortedidx); + //free(opt0->non0ctr[0]); + //free(opt0->non0ctr); + } + + if (opt0->log_max_coeff != NULL) { + //free(opt0->log_max_coeff[0]); + //free(opt0->log_max_coeff); + } + + CINTdel_pairdata_optimizer(opt0); + + //free(opt0); + *opt = NULL; +} +void CINTdel_optimizer(CINTOpt **opt) +{ + CINTdel_2e_optimizer(opt); +} + +void CINTno_optimizer(CINTOpt **opt, FINT *atm, FINT natm, + FINT *bas, FINT nbas, dtype *env) +{ + *opt = NULL; +} + +static FINT _make_fakebas(FINT *fakebas, FINT *bas, FINT nbas, dtype *env) +{ + FINT i; + FINT max_l = 0; + for (i = 0; i < nbas; i++) { + max_l = MAX(max_l, bas(ANG_OF,i)); + } + + FINT fakenbas = max_l + 1; + for (i = 0; i < BAS_SLOTS*fakenbas; i++) { + fakebas[i] = 0; + } + + + for (i = 0; i <= max_l; i++) { + fakebas[BAS_SLOTS*i+ANG_OF] = i; + } + return max_l; +} +static FINT *_allocate_index_xyz(CINTOpt *opt, FINT max_l, FINT l_allow, FINT order) +{ + FINT i; + FINT cumcart = (l_allow+1) * (l_allow+2) * (l_allow+3) / 6; + size_t ll = max_l + 1; + size_t cc = cumcart; + for (i = 1; i < order; i++) { + ll *= LMAX1; + cc *= cumcart; + } + #ifdef __cplusplus + FINT *buf = new FINT[1000]; + FINT **ppbuf = new FINT*[ll]{new FINT[1000]}; + #else + FINT *buf = malloc(sizeof(FINT) * cc * 3); + FINT **ppbuf = malloc(sizeof(FINT*) * ll); + #endif + + ppbuf[0] = buf; + for (i = 1; i < ll; i++) { + ppbuf[i] = NULL; + } + opt->index_xyz_array = ppbuf; + return buf; +} +#ifdef __cplusplus +static void gen_idx(CINTOpt *opt, void (*finit)(...), void (*findex_xyz)(...), + FINT order, FINT l_allow, FINT *ng, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) +#else +static void gen_idx(CINTOpt *opt, void (*finit)(), void (*findex_xyz)(), + FINT order, FINT l_allow, FINT *ng, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) +#endif +{ + FINT i, j, k, l, ptr; + FINT fakebas[BAS_SLOTS*LMAX1]; + FINT max_l = _make_fakebas(fakebas, bas, nbas, env); + FINT fakenbas = max_l+1; + + l_allow = MIN(max_l, l_allow); + FINT *buf = _allocate_index_xyz(opt, max_l, l_allow, order); + + CINTEnvVars envs; + FINT shls[4] = {0,}; + if (order == 2) { + for (i = 0; i <= l_allow; i++) { + for (j = 0; j <= l_allow; j++) { + shls[0] = i; shls[1] = j; + (*finit)(&envs, ng, shls, atm, natm, fakebas, fakenbas, env); + ptr = i*LMAX1 + j; + opt->index_xyz_array[ptr] = buf; + (*findex_xyz)(buf, &envs); + buf += envs.nf * 3; + } } + + } else if (order == 3) { + for (i = 0; i <= l_allow; i++) { + for (j = 0; j <= l_allow; j++) { + for (k = 0; k <= l_allow; k++) { + shls[0] = i; shls[1] = j; shls[2] = k; + (*finit)(&envs, ng, shls, atm, natm, fakebas, fakenbas, env); + ptr = i*LMAX1*LMAX1 + j*LMAX1 + k; + opt->index_xyz_array[ptr] = buf; + (*findex_xyz)(buf, &envs); + buf += envs.nf * 3; + } } } + + } else { + for (i = 0; i <= l_allow; i++) { + for (j = 0; j <= l_allow; j++) { + for (k = 0; k <= l_allow; k++) { + for (l = 0; l <= l_allow; l++) { + shls[0] = i; shls[1] = j; shls[2] = k; shls[3] = l; + (*finit)(&envs, ng, shls, atm, natm, fakebas, fakenbas, env); + ptr = i*LMAX1*LMAX1*LMAX1 + + j*LMAX1*LMAX1 + + k*LMAX1 + + l; + opt->index_xyz_array[ptr] = buf; + (*findex_xyz)(buf, &envs); + buf += envs.nf * 3; + } } } } + } +} + +/*void CINTall_1e_optimizer(CINTOpt **opt, FINT *ng, + FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) +{ + CINTinit_2e_optimizer(opt, atm, natm, bas, nbas, env); + CINTOpt_set_log_maxc(*opt, atm, natm, bas, nbas, env); + CINTOpt_set_non0coeff(*opt, atm, natm, bas, nbas, env); + gen_idx(*opt, &CINTinit_int1e_EnvVars, &CINTg1e_index_xyz, + 2, ANG_MAX, ng, atm, natm, bas, nbas, env); +} + +void CINTall_2e_optimizer(CINTOpt **opt, FINT *ng, + FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) +{ + CINTinit_2e_optimizer(opt, atm, natm, bas, nbas, env); + CINTOpt_setij(*opt, ng, atm, natm, bas, nbas, env); + CINTOpt_set_non0coeff(*opt, atm, natm, bas, nbas, env); + gen_idx(*opt, &CINTinit_int2e_EnvVars, &CINTg2e_index_xyz, + 4, 6, ng, atm, natm, bas, nbas, env); +} + +void CINTall_3c2e_optimizer(CINTOpt **opt, FINT *ng, + FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) +{ + CINTinit_2e_optimizer(opt, atm, natm, bas, nbas, env); + CINTOpt_setij(*opt, ng, atm, natm, bas, nbas, env); + CINTOpt_set_non0coeff(*opt, atm, natm, bas, nbas, env); + gen_idx(*opt, &CINTinit_int3c2e_EnvVars, &CINTg2e_index_xyz, + 3, 12, ng, atm, natm, bas, nbas, env); +} + +void CINTall_2c2e_optimizer(CINTOpt **opt, FINT *ng, + FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) +{ + CINTinit_2e_optimizer(opt, atm, natm, bas, nbas, env); + CINTOpt_set_log_maxc(*opt, atm, natm, bas, nbas, env); + CINTOpt_set_non0coeff(*opt, atm, natm, bas, nbas, env); + gen_idx(*opt, &CINTinit_int2c2e_EnvVars, &CINTg1e_index_xyz, + 2, ANG_MAX, ng, atm, natm, bas, nbas, env); +} + +void CINTg3c1e_index_xyz(FINT *idx, const CINTEnvVars *envs); +void CINTall_3c1e_optimizer(CINTOpt **opt, FINT *ng, + FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) +{ + CINTinit_2e_optimizer(opt, atm, natm, bas, nbas, env); + CINTOpt_setij(*opt, ng, atm, natm, bas, nbas, env); + CINTOpt_set_non0coeff(*opt, atm, natm, bas, nbas, env); + gen_idx(*opt, &CINTinit_int3c1e_EnvVars, &CINTg3c1e_index_xyz, + 3, 12, ng, atm, natm, bas, nbas, env); +} + +void CINTall_1e_grids_optimizer(CINTOpt **opt, FINT *ng, + FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) +{ + CINTinit_2e_optimizer(opt, atm, natm, bas, nbas, env); + CINTOpt_set_log_maxc(*opt, atm, natm, bas, nbas, env); + CINTOpt_set_non0coeff(*opt, atm, natm, bas, nbas, env); + gen_idx(*opt, &CINTinit_int1e_grids_EnvVars, &CINTg1e_index_xyz, + 2, ANG_MAX, ng, atm, natm, bas, nbas, env); +}*/ + +#ifdef WITH_F12 +void CINTinit_int2e_stg_EnvVars(CINTEnvVars *envs, FINT *ng, FINT *shls, + FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env); +void CINTall_2e_stg_optimizer(CINTOpt **opt, FINT *ng, + FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) +{ + CINTinit_2e_optimizer(opt, atm, natm, bas, nbas, env); + CINTOpt_setij(*opt, ng, atm, natm, bas, nbas, env); + CINTOpt_set_non0coeff(*opt, atm, natm, bas, nbas, env); + gen_idx(*opt, &CINTinit_int2e_stg_EnvVars, &CINTg2e_index_xyz, + 4, 6, ng, atm, natm, bas, nbas, env); +} +#endif + +void CINTOpt_log_max_pgto_coeff(dtype *log_maxc, dtype *coeff, FINT nprim, FINT nctr) +{ + FINT i, ip; + dtype maxc; + for (ip = 0; ip < nprim; ip++) { + maxc = 0; + for (i = 0; i < nctr; i++) { + maxc = MAX(maxc, fabs(coeff[i*nprim+ip])); + } + log_maxc[ip] = approx_log(maxc); + } +} + +/*void CINTOpt_set_log_maxc(CINTOpt *opt, FINT *atm, FINT natm, + FINT *bas, FINT nbas, dtype *env) +{ + printf("ASD"); // this isn't caled? + return; + FINT i, iprim, ictr; + dtype *ci; + size_t tot_prim = 0; + for (i = 0; i < nbas; i++) { + tot_prim += bas(NPRIM_OF, i); + } + if (tot_prim == 0) { + return; + } + + #ifdef __cplusplus + opt->log_max_coeff = new dtype*[1024]; + dtype *plog_maxc = new dtype[1024]; + //opt->log_max_coeff = new dtype*[128]; + //dtype *plog_maxc = new dtype[128]; + #else + opt->log_max_coeff = malloc(sizeof(dtype *) * MAX(nbas, 1)); + dtype *plog_maxc = malloc(sizeof(dtype) * tot_prim); + #endif + + opt->log_max_coeff[0] = plog_maxc; + for (i = 0; i < nbas; i++) { + iprim = bas(NPRIM_OF, i); + ictr = bas(NCTR_OF, i); + ci = env + bas(PTR_COEFF, i); + opt->log_max_coeff[i] = plog_maxc; + CINTOpt_log_max_pgto_coeff(plog_maxc, ci, iprim, ictr); + plog_maxc += iprim; + } +}*/ + +FINT CINTset_pairdata(PairData *pairdata, dtype *ai, dtype *aj, dtype *ri, dtype *rj, + dtype *log_maxci, dtype *log_maxcj, + FINT li_ceil, FINT lj_ceil, FINT iprim, FINT jprim, + dtype rr_ij, dtype expcutoff, dtype *env) +{ + FINT ip, jp, n; + dtype aij, eij, cceij, wj; + + aij = ai[iprim-1] + aj[jprim-1]; + dtype log_rr_ij = 1.7 - 1.5 * approx_log(aij); + int lij = li_ceil + lj_ceil; + + //printf("before first if\n"); + + if (lij > 0) { + dtype dist_ij = sqrt(rr_ij); + dtype omega = env[PTR_RANGE_OMEGA]; + if (omega < 0) { + dtype r_guess = 8.; + dtype omega2 = omega * omega; + dtype theta = omega2 / (omega2 + aij); + log_rr_ij += lij * approx_log(dist_ij + theta*r_guess + 1.); + } else { + log_rr_ij += lij * approx_log(dist_ij + 1.); + } + } + PairData *pdata; + + FINT empty = 1; + //printf("before for loop %d %d\n", jprim, iprim); + for (n = 0, jp = 0; jp < jprim; jp++) { + for (ip = 0; ip < iprim; ip++, n++) { + aij = 1/(ai[ip] + aj[jp]); + eij = rr_ij * ai[ip] * aj[jp] * aij; + cceij = eij - log_rr_ij - log_maxci[ip] - log_maxcj[jp]; + pdata = pairdata + n; + pdata->cceij = cceij; + //printf("%f\n", cceij) ; + //printf("%f\n", expcutoff) ; + //printf("%f < %f \n", cceij, expcutoff); + if (cceij < (float)expcutoff) { + empty = 0; + wj = aj[jp] * aij; + pdata->rij[0] = ri[0] + wj * (rj[0]-ri[0]); + pdata->rij[1] = ri[1] + wj * (rj[1]-ri[1]); + pdata->rij[2] = ri[2] + wj * (rj[2]-ri[2]); + pdata->eij = exp(-eij); + } else { + pdata->rij[0] = 1e18; + pdata->rij[1] = 1e18; + pdata->rij[2] = 1e18; + pdata->eij = 0; + } + } + } + return empty; +} + +/*void CINTOpt_setij(CINTOpt *opt, FINT *ng, + FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) +{ + printf("---> CINTOpt_set_ij <--- \n"); + return; + FINT i, j, ip, jp; + FINT iprim, jprim, li, lj; + dtype *ai, *aj, *ri, *rj; + dtype expcutoff; + if (env[PTR_EXPCUTOFF] == 0) { + expcutoff = EXPCUTOFF; + } else { + expcutoff = MAX(MIN_EXPCUTOFF, env[PTR_EXPCUTOFF]); + } + + if (opt->log_max_coeff == NULL) { + CINTOpt_set_log_maxc(opt, atm, natm, bas, nbas, env); + } + dtype **log_max_coeff = opt->log_max_coeff; + dtype *log_maxci, *log_maxcj; + + size_t tot_prim = 0; + for (i = 0; i < nbas; i++) { + tot_prim += bas(NPRIM_OF, i); + } + if (tot_prim == 0 || tot_prim > MAX_PGTO_FOR_PAIRDATA) { + return; + } + #ifdef __cplusplus + opt->pairdata = new PairData*[128]; + PairData *pdata = new PairData[128]; + #else + opt->pairdata = malloc(sizeof(PairData *) * MAX(nbas * nbas, 1)); + PairData *pdata = malloc(sizeof(PairData) * tot_prim * tot_prim); + #endif + opt->pairdata[0] = pdata; + + FINT ijkl_inc; + if ((ng[IINC]+ng[JINC]) > (ng[KINC]+ng[LINC])) { + ijkl_inc = ng[IINC] + ng[JINC]; + } else { + ijkl_inc = ng[KINC] + ng[LINC]; + } + + FINT empty; + dtype rr; + PairData *pdata0; + for (i = 0; i < nbas; i++) { + ri = env + atm(PTR_COORD,bas(ATOM_OF,i)); + ai = env + bas(PTR_EXP,i); + iprim = bas(NPRIM_OF,i); + li = bas(ANG_OF,i); + log_maxci = log_max_coeff[i]; + + for (j = 0; j <= i; j++) { + rj = env + atm(PTR_COORD,bas(ATOM_OF,j)); + aj = env + bas(PTR_EXP,j); + jprim = bas(NPRIM_OF,j); + lj = bas(ANG_OF,j); + log_maxcj = log_max_coeff[j]; + rr = (ri[0]-rj[0])*(ri[0]-rj[0]) + + (ri[1]-rj[1])*(ri[1]-rj[1]) + + (ri[2]-rj[2])*(ri[2]-rj[2]); + + empty = CINTset_pairdata(pdata, ai, aj, ri, rj, log_maxci, log_maxcj, + li+ijkl_inc, lj, iprim, jprim, rr, expcutoff, env); + if (i == 0 && j == 0) { + opt->pairdata[0] = pdata; + pdata += iprim * jprim; + } else if (!empty) { + opt->pairdata[i*nbas+j] = pdata; + pdata += iprim * jprim; + if (i != j) { + opt->pairdata[j*nbas+i] = pdata; + pdata0 = opt->pairdata[i*nbas+j]; + + for (ip = 0; ip < iprim; ip++) { + for (jp = 0; jp < jprim; jp++, pdata++) { + memcpy(pdata, pdata0+jp*iprim+ip, + sizeof(PairData)); + } } + } + } else { + // ALEX: Warning + //opt->pairdata[i*nbas+j] = NOVALUE; + //opt->pairdata[j*nbas+i] = NOVALUE; + } + } + } +}*/ + +void CINTdel_pairdata_optimizer(CINTOpt *cintopt) +{ + if (cintopt != NULL && cintopt->pairdata != NULL) { + //free(cintopt->pairdata[0]); + //free(cintopt->pairdata); + cintopt->pairdata = NULL; + } +} + + +// start return +/*void CINTOpt_set_non0coeff(CINTOpt *opt, FINT *atm, FINT natm, + FINT *bas, FINT nbas, dtype *env) +{ + return; + FINT i, iprim, ictr; + dtype *ci; + size_t tot_prim = 0; + size_t tot_prim_ctr = 0; + for (i = 0; i < nbas; i++) { + tot_prim += bas(NPRIM_OF, i); + tot_prim_ctr += bas(NPRIM_OF, i) * bas(NCTR_OF,i); + } + if (tot_prim == 0) { + return; + } + + #ifdef __cplusplus + opt->non0ctr = new FINT*[128]; + opt->sortedidx = new FINT*[128]; + FINT *pnon0ctr = new FINT[128]; + FINT *psortedidx = new FINT[128]; + #else + opt->non0ctr = malloc(sizeof(FINT *) * MAX(nbas, 1)); + opt->sortedidx = malloc(sizeof(FINT *) * MAX(nbas, 1)); + FINT *pnon0ctr = malloc(sizeof(FINT) * tot_prim); + FINT *psortedidx = malloc(sizeof(FINT) * tot_prim_ctr); + #endif + opt->non0ctr[0] = pnon0ctr; + opt->sortedidx[0] = psortedidx; + for (i = 0; i < nbas; i++) { + iprim = bas(NPRIM_OF, i); + ictr = bas(NCTR_OF, i); + ci = env + bas(PTR_COEFF, i); + opt->non0ctr[i] = pnon0ctr; + opt->sortedidx[i] = psortedidx; + CINTOpt_non0coeff_byshell(psortedidx, pnon0ctr, ci, iprim, ictr); + pnon0ctr += iprim; + psortedidx += iprim * ictr; + } +}*/ + + +#include +#include +#include + +void CINTrys_roots(int nroots, dtype x, dtype *u, dtype *w); +void CINTsr_rys_roots(int nroots, dtype x, dtype lower, dtype *u, dtype *w); +void CINTstg_roots(int nroots, dtype ta, dtype ua, dtype* rr, dtype* ww); +int CINTsr_rys_polyfits(int nroots, dtype x, dtype lower, dtype *u, dtype *w); + +int CINTrys_schmidt(int nroots, dtype x, dtype lower, dtype *roots, dtype *weights); +int CINTlrys_schmidt(int nroots, dtype x, dtype lower, dtype *roots, dtype *weights); +int CINTrys_laguerre(int n, dtype x, dtype lower, dtype *roots, dtype *weights); +int CINTlrys_laguerre(int n, dtype x, dtype lower, dtype *roots, dtype *weights) {return 0; }; +int CINTrys_jacobi(int n, dtype x, dtype lower, dtype *roots, dtype *weights){ return 0; } +int CINTlrys_jacobi(int n, dtype x, dtype lower, dtype *roots, dtype *weights){ return 0; } +#ifdef HAVE_QUADMATH_H +int CINTqrys_schmidt(int nroots, dtype x, dtype lower, dtype *roots, dtype *weights) {return 0; }; +int CINTqrys_laguerre(int n, dtype x, dtype lower, dtype *roots, dtype *weights){return 0;}; +int CINTqrys_jacobi(int n, dtype x, dtype lower, dtype *roots, dtype *weights){return 0; }; +#else +#define CINTqrys_schmidt CINTlrys_schmidt +#define CINTqrys_laguerre CINTlrys_laguerre +#define CINTqrys_jacobi CINTlrys_jacobi +#endif + +void gamma_inc_like(dtype *f, dtype t, int m){} +void lgamma_inc_like(dtype *f, dtype t, int m){} + + +void fmt_erfc_like(dtype *f, dtype t, dtype lower, int m){} +void fmt1_erfc_like(dtype *f, dtype t, dtype lower, int m); +void fmt_lerfc_like(dtype *f, dtype t, dtype lower, int m){} +void fmt1_lerfc_like(dtype *f, dtype t, dtype lower, int m); +#ifdef HAVE_QUADMATH_H +#define __float128 dtype +void qgamma_inc_like(__float128 *f, __float128 t, int m){} +void fmt_qerfc_like(__float128 *f, __float128 t, __float128 lower, int m){} +void fmt1_qerfc_like(__float128 *f, __float128 t, __float128 lower, int m); +#else +#define qgamma_inc_like lgamma_inc_like +#define fmt_qerfc_like fmt_lerfc_like +#define fmt1_qerfc_like fmt1_lerfc_like +#endif + +#define EXPCUTOFF_SR 40 + + +void CINTinit_int1e_EnvVars(CINTEnvVars *envs, + FINT *ng, FINT *shls, + FINT *atm, FINT natm, + FINT *bas, FINT nbas, dtype *env) { + // FIXME + envs->natm = natm; + envs->nbas = nbas; + envs->atm = atm; + envs->bas = bas; + envs->env = env; + envs->shls = shls; + + //const FINT i_sh = (const int)shls[0]; + //const FINT j_sh = (const int)shls[1]; + const FINT i_sh = shls[0]; + const FINT j_sh = shls[1]; + envs->i_l = bas(ANG_OF, i_sh); + envs->j_l = bas(ANG_OF, j_sh); + envs->x_ctr[0] = bas(NCTR_OF, i_sh); + envs->x_ctr[1] = bas(NCTR_OF, j_sh); + envs->nfi = (envs->i_l+1)*(envs->i_l+2)/2; + envs->nfj = (envs->j_l+1)*(envs->j_l+2)/2; + envs->nf = envs->nfi * envs->nfj; + envs->common_factor = 1; + if (env[PTR_EXPCUTOFF] == 0) { + envs->expcutoff = EXPCUTOFF; + } else { + envs->expcutoff = MAX(MIN_EXPCUTOFF, env[PTR_EXPCUTOFF]); + } + + envs->li_ceil = envs->i_l + ng[IINC]; + envs->lj_ceil = envs->j_l + ng[JINC]; + envs->ri = env + atm(PTR_COORD, bas(ATOM_OF, i_sh)); + envs->rj = env + atm(PTR_COORD, bas(ATOM_OF, j_sh)); + + envs->gbits = ng[GSHIFT]; + envs->ncomp_e1 = ng[POS_E1]; + envs->ncomp_tensor = ng[TENSOR]; + if (ng[SLOT_RYS_ROOTS] > 0) { + envs->nrys_roots = ng[SLOT_RYS_ROOTS]; + } else { + envs->nrys_roots = (envs->li_ceil + envs->lj_ceil)/2 + 1; + } + + FINT dli, dlj; + FINT ibase = envs->li_ceil > envs->lj_ceil; + if (ibase) { + dli = envs->li_ceil + envs->lj_ceil + 1; + dlj = envs->lj_ceil + 1; + envs->rirj[0] = envs->ri[0] - envs->rj[0]; + envs->rirj[1] = envs->ri[1] - envs->rj[1]; + envs->rirj[2] = envs->ri[2] - envs->rj[2]; + } else { + dli = envs->li_ceil + 1; + dlj = envs->li_ceil + envs->lj_ceil + 1; + envs->rirj[0] = envs->rj[0] - envs->ri[0]; + envs->rirj[1] = envs->rj[1] - envs->ri[1]; + envs->rirj[2] = envs->rj[2] - envs->ri[2]; + } + envs->g_stride_i = envs->nrys_roots; + envs->g_stride_j = envs->nrys_roots * dli; + envs->g_size = envs->nrys_roots * dli * dlj; + envs->g_stride_k = envs->g_size; + envs->g_stride_l = envs->g_size; + + /*assert(i_sh < SHLS_MAX); + assert(j_sh < SHLS_MAX); + assert(envs->i_l < ANG_MAX); + assert(envs->j_l < ANG_MAX); + assert(bas(ATOM_OF,i_sh) >= 0); + assert(bas(ATOM_OF,j_sh) >= 0); + assert(bas(ATOM_OF,i_sh) < natm); + assert(bas(ATOM_OF,j_sh) < natm); + assert(envs->nrys_roots < MXRYSROOTS);*/ +} + +void CINTg1e_index_xyz(FINT *idx, CINTEnvVars *envs) +{ + const FINT i_l = envs->i_l; + const FINT j_l = envs->j_l; + const FINT nfi = envs->nfi; + const FINT nfj = envs->nfj; + const FINT di = envs->g_stride_i; + const FINT dj = envs->g_stride_j; + FINT i, j, n; + FINT ofx, ofjx; + FINT ofy, ofjy; + FINT ofz, ofjz; + FINT i_nx[CART_MAX], i_ny[CART_MAX], i_nz[CART_MAX]; + FINT j_nx[CART_MAX], j_ny[CART_MAX], j_nz[CART_MAX]; + + CINTcart_comp(i_nx, i_ny, i_nz, i_l); + CINTcart_comp(j_nx, j_ny, j_nz, j_l); + + ofx = 0; + ofy = envs->g_size; + ofz = envs->g_size * 2; + n = 0; + for (j = 0; j < nfj; j++) { + ofjx = ofx + dj * j_nx[j]; + ofjy = ofy + dj * j_ny[j]; + ofjz = ofz + dj * j_nz[j]; + for (i = 0; i < nfi; i++) { + idx[n+0] = ofjx + di * i_nx[i]; + idx[n+1] = ofjy + di * i_ny[i]; + idx[n+2] = ofjz + di * i_nz[i]; + n += 3; + } + } +} + +FINT CINTg1e_ovlp(dtype *g, CINTEnvVars *envs) +{ + if (print) printf("ovlp\n"); + dtype *gx = g; + dtype *gy = g + envs->g_size; + dtype *gz = g + envs->g_size * 2; + dtype aij = envs->ai[0] + envs->aj[0]; + + gx[0] = 1; + gy[0] = 1; + gz[0] = envs->fac[0] * SQRTPI*M_PI / (aij * sqrt(aij)); + + FINT nmax = envs->li_ceil + envs->lj_ceil; + if (nmax == 0) { + return 1; + } + + dtype *rij = envs->rij; + dtype *rirj = envs->rirj; + FINT lj, di, dj; + FINT i, j, n, ptr; + dtype *rx; + if (envs->li_ceil > envs->lj_ceil) { + + lj = envs->lj_ceil; + di = envs->g_stride_i; + dj = envs->g_stride_j; + rx = envs->ri; + } else { + + lj = envs->li_ceil; + di = envs->g_stride_j; + dj = envs->g_stride_i; + rx = envs->rj; + } + dtype rijrx[3]; + rijrx[0] = rij[0] - rx[0]; + rijrx[1] = rij[1] - rx[1]; + rijrx[2] = rij[2] - rx[2]; + + gx[di] = rijrx[0] * gx[0]; + gy[di] = rijrx[1] * gy[0]; + gz[di] = rijrx[2] * gz[0]; + + dtype aij2 = .5 / aij; + for (i = 1; i < nmax; i++) { + gx[(i+1)*di] = i * aij2 * gx[(i-1)*di] + rijrx[0] * gx[i*di]; + gy[(i+1)*di] = i * aij2 * gy[(i-1)*di] + rijrx[1] * gy[i*di]; + gz[(i+1)*di] = i * aij2 * gz[(i-1)*di] + rijrx[2] * gz[i*di]; + } + + for (j = 1; j <= lj; j++) { + ptr = dj * j; + for (i = 0, n = ptr; i <= nmax-j; i++, n+=di) { + gx[n] = gx[n+di-dj] + rirj[0] * gx[n-dj]; + gy[n] = gy[n+di-dj] + rirj[1] * gy[n-dj]; + gz[n] = gz[n+di-dj] + rirj[2] * gz[n-dj]; + } + } + if (print) printf("end ovlp\n"); + return 1; +} + + +dtype CINTnuc_mod(dtype aij, FINT nuc_id, FINT *atm, dtype *env) +{ + dtype zeta; + if (nuc_id < 0) { + zeta = env[PTR_RINV_ZETA]; + } else if (atm(NUC_MOD_OF, nuc_id) == GAUSSIAN_NUC) { + zeta = env[atm(PTR_ZETA, nuc_id)]; + } else { + zeta = 0; + } + + if (zeta > 0) { + return sqrt(zeta / (aij + zeta)); + } else { + return 1; + } +} + +FINT CINTg1e_nuc(dtype *g, CINTEnvVars *envs, FINT nuc_id) +{ + FINT nrys_roots = envs->nrys_roots; + FINT *atm = envs->atm; + dtype *env = envs->env; + dtype *rij = envs->rij; + dtype *gx = g; + dtype *gy = g + envs->g_size; + dtype *gz = g + envs->g_size * 2; + dtype u[MXRYSROOTS]; + dtype *w = gz; + dtype *cr; + FINT i, j, n; + dtype crij[3]; + dtype x, fac1; + dtype aij = envs->ai[0] + envs->aj[0]; + dtype tau = CINTnuc_mod(aij, nuc_id, atm, env); + + if (nuc_id < 0) { + fac1 = 2*M_PI * envs->fac[0] * tau / aij; + cr = env + PTR_RINV_ORIG; + } else if (atm(NUC_MOD_OF, nuc_id) == FRAC_CHARGE_NUC) { + fac1 = 2*M_PI * -env[atm[PTR_FRAC_CHARGE+nuc_id*ATM_SLOTS]] * envs->fac[0] * tau / aij; + cr = env + atm(PTR_COORD, nuc_id); + } else { + fac1 = 2*M_PI * -fabs(atm[CHARGE_OF+nuc_id*ATM_SLOTS]) * envs->fac[0] * tau / aij; + cr = env + atm(PTR_COORD, nuc_id); + } + crij[0] = cr[0] - rij[0]; + crij[1] = cr[1] - rij[1]; + crij[2] = cr[2] - rij[2]; + x = aij * tau * tau * SQUARE(crij); + CINTrys_roots(nrys_roots, x, u, w); + + for (i = 0; i < nrys_roots; i++) { + gx[i] = 1; + gy[i] = 1; + gz[i] *= fac1; + } + FINT nmax = envs->li_ceil + envs->lj_ceil; + if (nmax == 0) { + return 1; + } + + dtype *p0x, *p0y, *p0z; + dtype *p1x, *p1y, *p1z; + dtype *p2x, *p2y, *p2z; + FINT lj, di, dj; + dtype *rx; + if (envs->li_ceil > envs->lj_ceil) { + + lj = envs->lj_ceil; + di = envs->g_stride_i; + dj = envs->g_stride_j; + rx = envs->ri; + } else { + + lj = envs->li_ceil; + di = envs->g_stride_j; + dj = envs->g_stride_i; + rx = envs->rj; + } + dtype rijrx = rij[0] - rx[0]; + dtype rijry = rij[1] - rx[1]; + dtype rijrz = rij[2] - rx[2]; + dtype aij2 = 0.5 / aij; + dtype ru, rt, r0, r1, r2; + + p0x = gx + di; + p0y = gy + di; + p0z = gz + di; + p1x = gx - di; + p1y = gy - di; + p1z = gz - di; + for (n = 0; n < nrys_roots; n++) { + ru = tau * tau * u[n] / (1 + u[n]); + rt = aij2 - aij2 * ru; + r0 = rijrx + ru * crij[0]; + r1 = rijry + ru * crij[1]; + r2 = rijrz + ru * crij[2]; + + p0x[n] = r0 * gx[n]; + p0y[n] = r1 * gy[n]; + p0z[n] = r2 * gz[n]; + for (i = 1; i < nmax; i++) { + p0x[n+i*di] = i * rt * p1x[n+i*di] + r0 * gx[n+i*di]; + p0y[n+i*di] = i * rt * p1y[n+i*di] + r1 * gy[n+i*di]; + p0z[n+i*di] = i * rt * p1z[n+i*di] + r2 * gz[n+i*di]; + } + } + + dtype rirjx = envs->rirj[0]; + dtype rirjy = envs->rirj[1]; + dtype rirjz = envs->rirj[2]; + for (j = 1; j <= lj; j++) { + p0x = gx + j * dj; + p0y = gy + j * dj; + p0z = gz + j * dj; + p1x = p0x - dj; + p1y = p0y - dj; + p1z = p0z - dj; + p2x = p1x + di; + p2y = p1y + di; + p2z = p1z + di; + for (i = 0; i <= nmax - j; i++) { + for (n = 0; n < nrys_roots; n++) { + p0x[n+i*di] = p2x[n+i*di] + rirjx * p1x[n+i*di]; + p0y[n+i*di] = p2y[n+i*di] + rirjy * p1y[n+i*di]; + p0z[n+i*di] = p2z[n+i*di] + rirjz * p1z[n+i*di]; + } } + } + return 1; +} + +void CINTnabla1i_1e(dtype *f, dtype *g, + FINT li, FINT lj, FINT lk, CINTEnvVars *envs) +{ + const FINT dj = envs->g_stride_j; + const FINT dk = envs->g_stride_k; + const dtype ai2 = -2 * envs->ai[0]; + FINT i, j, k, ptr; + const dtype *gx = g; + const dtype *gy = g + envs->g_size; + const dtype *gz = g + envs->g_size * 2; + dtype *fx = f; + dtype *fy = f + envs->g_size; + dtype *fz = f + envs->g_size * 2; + + for (k = 0; k <= lk; k++) { + for (j = 0; j <= lj; j++) { + ptr = dj * j + dk * k; + + fx[ptr] = ai2 * gx[ptr+1]; + fy[ptr] = ai2 * gy[ptr+1]; + fz[ptr] = ai2 * gz[ptr+1]; + + for (i = 1; i <= li; i++) { + fx[ptr+i] = i * gx[ptr+i-1] + ai2 * gx[ptr+i+1]; + fy[ptr+i] = i * gy[ptr+i-1] + ai2 * gy[ptr+i+1]; + fz[ptr+i] = i * gz[ptr+i-1] + ai2 * gz[ptr+i+1]; + } + } } +} + +void CINTnabla1j_1e(dtype *f, dtype *g, + FINT li, FINT lj, FINT lk, CINTEnvVars *envs) { + if (print) printf("inside GINT1nable_1j_e1\n"); + const FINT dj = envs->g_stride_j; + const FINT dk = envs->g_stride_k; + const dtype aj2 = -2 * envs->aj[0]; + FINT i, j, k, ptr; + const dtype *gx = g; + const dtype *gy = g + envs->g_size; + const dtype *gz = g + envs->g_size * 2; + dtype *fx = f; + dtype *fy = f + envs->g_size; + dtype *fz = f + envs->g_size * 2; + + for (k = 0; k <= lk; k++) { + ptr = dk * k; + + for (i = ptr; i <= ptr+li; i++) { + fx[i] = aj2 * gx[i+dj]; + fy[i] = aj2 * gy[i+dj]; + fz[i] = aj2 * gz[i+dj]; + } + + for (j = 1; j <= lj; j++) { + ptr = dj * j + dk * k; + for (i = ptr; i <= ptr+li; i++) { + fx[i] = j * gx[i-dj] + aj2 * gx[i+dj]; + fy[i] = j * gy[i-dj] + aj2 * gy[i+dj]; + fz[i] = j * gz[i-dj] + aj2 * gz[i+dj]; + } + } + } + if (print) printf("done nabla\n"); +} + + +void CINTnabla1k_1e(dtype *f, dtype *g, + FINT li, FINT lj, FINT lk, CINTEnvVars *envs) +{ + const FINT dj = envs->g_stride_j; + const FINT dk = envs->g_stride_k; + const dtype ak2 = -2 * envs->ak[0]; + FINT i, j, k, ptr; + const dtype *gx = g; + const dtype *gy = g + envs->g_size; + const dtype *gz = g + envs->g_size * 2; + dtype *fx = f; + dtype *fy = f + envs->g_size; + dtype *fz = f + envs->g_size * 2; + + for (j = 0; j <= lj; j++) { + ptr = dj * j; + for (i = ptr; i <= ptr+li; i++) { + fx[i] = ak2 * gx[i+dk]; + fy[i] = ak2 * gy[i+dk]; + fz[i] = ak2 * gz[i+dk]; + } + } + for (k = 1; k <= lk; k++) { + for (j = 0; j <= lj; j++) { + ptr = dj * j + dk * k; + for (i = ptr; i <= ptr+li; i++) { + fx[i] = k * gx[i-dk] + ak2 * gx[i+dk]; + fy[i] = k * gy[i-dk] + ak2 * gy[i+dk]; + fz[i] = k * gz[i-dk] + ak2 * gz[i+dk]; + } + } + } +} + + +void CINTx1i_1e(dtype *f, dtype *g, dtype ri[3], + FINT li, FINT lj, FINT lk, CINTEnvVars *envs) +{ + FINT i, j, k, ptr; + const FINT dj = envs->g_stride_j; + const FINT dk = envs->g_stride_k; + const dtype *gx = g; + const dtype *gy = g + envs->g_size; + const dtype *gz = g + envs->g_size * 2; + dtype *fx = f; + dtype *fy = f + envs->g_size; + dtype *fz = f + envs->g_size * 2; + + for (k = 0; k <= lk; k++) { + for (j = 0; j <= lj; j++) { + ptr = dj * j + dk * k; + for (i = ptr; i <= ptr+li; i++) { + fx[i] = gx[i+1] + ri[0] * gx[i]; + fy[i] = gy[i+1] + ri[1] * gy[i]; + fz[i] = gz[i+1] + ri[2] * gz[i]; + } + } } +} + +void CINTx1j_1e(dtype *f, dtype *g, dtype rj[3], + FINT li, FINT lj, FINT lk, CINTEnvVars *envs) +{ + FINT i, j, k, ptr; + const FINT dj = envs->g_stride_j; + const FINT dk = envs->g_stride_k; + const dtype *gx = g; + const dtype *gy = g + envs->g_size; + const dtype *gz = g + envs->g_size * 2; + dtype *fx = f; + dtype *fy = f + envs->g_size; + dtype *fz = f + envs->g_size * 2; + + for (k = 0; k <= lk; k++) { + for (j = 0; j <= lj; j++) { + ptr = dj * j + dk * k; + for (i = ptr; i <= ptr+li; i++) { + fx[i] = gx[i+dj] + rj[0] * gx[i]; + fy[i] = gy[i+dj] + rj[1] * gy[i]; + fz[i] = gz[i+dj] + rj[2] * gz[i]; + } + } } +} + +void CINTx1k_1e(dtype *f, dtype *g, dtype *rk, + FINT li, FINT lj, FINT lk, CINTEnvVars *envs) +{ + FINT i, j, k, ptr; + const FINT dj = envs->g_stride_j; + const FINT dk = envs->g_stride_k; + const dtype *gx = g; + const dtype *gy = g + envs->g_size; + const dtype *gz = g + envs->g_size * 2; + dtype *fx = f; + dtype *fy = f + envs->g_size; + dtype *fz = f + envs->g_size * 2; + + for (k = 0; k <= lk; k++) { + for (j = 0; j <= lj; j++) { + ptr = dj * j + dk * k; + for (i = ptr; i <= ptr+li; i++) { + fx[i] = gx[i+dk] + rk[0] * gx[i]; + fy[i] = gy[i+dk] + rk[1] * gy[i]; + fz[i] = gz[i+dk] + rk[2] * gz[i]; + } + } } +} + + +void CINTprim_to_ctr(dtype *gc, FINT nf, dtype *gp, + FINT inc, FINT nprim, FINT nctr, dtype *coeff) +{ + FINT n, i, k; + dtype *pgc = gc; + dtype c; + + for (i = 0; i < inc; i++) { + + for (n = 0; n < nctr; n++) { + c = coeff[nprim*n]; + if (c != 0) { + for (k = 0; k < nf; k++) { + pgc[k] += c * gp[k*inc+i]; + } + } + + pgc += nf; + } + } +} + +void CINTprim_to_ctr_0(dtype *gc, dtype *gp, dtype *coeff, size_t nf, + FINT nprim, FINT nctr, FINT non0ctr, FINT *sortedidx) +{ + FINT i; + size_t n; + dtype c0; + + for (i = 0; i < nctr; i++) { + c0 = coeff[nprim* i]; + for (n = 0; n < nf; n++) { + gc[nf*i+n] = c0 * gp[n]; + } + } +} + +void CINTprim_to_ctr_1(dtype *gc, dtype *gp, dtype *coeff, size_t nf, + FINT nprim, FINT nctr, FINT non0ctr, FINT *sortedidx) +{ + FINT i, j; + size_t n; + dtype c0; + + for (i = 0; i < non0ctr; i++) { + c0 = coeff[nprim*sortedidx[i]]; + j = sortedidx[i]; + for (n = 0; n < nf; n++) { + gc[nf*j+n] += c0 * gp[n]; + } + } +} + + +dtype CINTcommon_fac_sp(FINT l) +{ + switch (l) { + case 0: return 0.282094791773878143; + case 1: return 0.488602511902919921; + default: return 1; + } +} + + +#include +#include + +#define PRIM2CTR0(ctrsymb, gp, ngp) \ + if (ctrsymb##_ctr > 1) {\ + if (*ctrsymb##empty) { \ + CINTprim_to_ctr_0(gctr##ctrsymb, gp, c##ctrsymb+ctrsymb##p, \ + ngp, ctrsymb##_prim, ctrsymb##_ctr, \ + non0ctr##ctrsymb[ctrsymb##p], \ + non0idx##ctrsymb+ctrsymb##p*ctrsymb##_ctr); \ + } else { \ + CINTprim_to_ctr_1(gctr##ctrsymb, gp, c##ctrsymb+ctrsymb##p, \ + ngp, ctrsymb##_prim, ctrsymb##_ctr, \ + non0ctr##ctrsymb[ctrsymb##p], \ + non0idx##ctrsymb+ctrsymb##p*ctrsymb##_ctr); \ + } \ + } \ + *ctrsymb##empty = 0 + + + + + + + + + + + + + + + + +ALL_CINT(int1e_ovlp); +ALL_CINT(int1e_nuc); +ALL_CINT_FORTRAN_(int1e_ovlp); +ALL_CINT_FORTRAN_(int1e_nuc); + + +#include +//#include + +#define OF_CMPLX 2 + +void CINTdset0(FINT n, dtype *x) +{ + FINT i; + for (i = 0; i < n; i++) { + x[i] = 0; + } +} + + +void CINTdaxpy2v(FINT n, dtype a, dtype *x, dtype *y, dtype *v) +{ + + + FINT i; + for (i = 0; i < n; i++) { + v[i] = a * x[i] + y[i]; + } +} + + +void CINTdmat_transpose(dtype *a_t, dtype *a, FINT m, FINT n) +{ + FINT i, j, k; + + for (j = 0; j < n-3; j+=4) { +//#pragma GCC ivdep + + for (i = 0; i < m; i++) { + a_t[(j+0)*m+i] = a[i*n+j+0]; + a_t[(j+1)*m+i] = a[i*n+j+1]; + a_t[(j+2)*m+i] = a[i*n+j+2]; + a_t[(j+3)*m+i] = a[i*n+j+3]; + } + } + + //printf("n-j: %d\n", n-j); + + switch (n-j) { + case 1: + //#pragma GCC ivdep + for (i = 0; i < m; i++) { + a_t[j*m+i] = a[i*n+j]; + } + break; + case 2: + //#pragma GCC ivdep + for (i = 0; i < m; i++) { + a_t[(j+0)*m+i] = a[i*n+j+0]; + a_t[(j+1)*m+i] = a[i*n+j+1]; + } + break; + case 3: + //#pragma GCC ivdep + for (i = 0; i < m; i++) { + a_t[(j+0)*m+i] = a[i*n+j+0]; + a_t[(j+1)*m+i] = a[i*n+j+1]; + a_t[(j+2)*m+i] = a[i*n+j+2]; + } + break; + } +} + + +void CINTdplus_transpose(dtype *a_t, dtype *a, FINT m, FINT n) +{ + FINT i, j, k; + + for (j = 0; j < n-3; j+=4) { +#pragma GCC ivdep + for (i = 0; i < m; i++) { + a_t[(j+0)*m+i] += a[i*n+j+0]; + a_t[(j+1)*m+i] += a[i*n+j+1]; + a_t[(j+2)*m+i] += a[i*n+j+2]; + a_t[(j+3)*m+i] += a[i*n+j+3]; + } + } + + switch (n-j) { + case 1: +#pragma GCC ivdep + for (i = 0; i < m; i++) { + a_t[j*m+i] += a[i*n+j]; + } + break; + case 2: +#pragma GCC ivdep + for (i = 0; i < m; i++) { + a_t[(j+0)*m+i] += a[i*n+j+0]; + a_t[(j+1)*m+i] += a[i*n+j+1]; + } + break; + case 3: +#pragma GCC ivdep + for (i = 0; i < m; i++) { + a_t[(j+0)*m+i] += a[i*n+j+0]; + a_t[(j+1)*m+i] += a[i*n+j+1]; + a_t[(j+2)*m+i] += a[i*n+j+2]; + } + break; + } +} + + +void CINTzmat_transpose(dtype *a_t, dtype *a, FINT m, FINT n) +{ + FINT i, j; + + switch (n) { + case 2: + for (i = 0; i < m; i++) { + a_t[i ] = a[2*i+0]; + a_t[i+m] = a[2*i+1]; + } + break; + default: + switch (m) { + case 2: for (i = 0; i < n; i++) { + a_t[2*i+0] = a[i ]; + a_t[2*i+1] = a[i+n]; + } + break; + default: + for (i = 0; i < n; i++) { + for (j = 0; j < m; j++) { + a_t[i*m+j] = a[j*n+i]; + } + } + } + } +} + + +void CINTdgemm_NN1(FINT m, FINT n, FINT k, + dtype *a, dtype *b, dtype *c, FINT ldc) +{ + FINT i, j, kp; + dtype bi; + for (j = 0; j < n; j++) { + for (i = 0; i < m; i++) { + c[i+ldc*j] = 0; + } + for (kp = 0; kp < k; kp++) { + bi = b[kp+k*j]; +#pragma GCC ivdep + for (i = 0; i < m; i++) { + c[i+ldc*j] += a[i+m*kp] * bi; + } + } + } +} + +void CINTdgemm_NN(FINT m, FINT n, FINT k, + dtype *a, dtype *b, dtype *c) +{ + CINTdgemm_NN1(m, n, k, a, b, c, m); +} + +void CINTdgemm_TN(FINT m, FINT n, FINT k, + dtype *a, dtype *b, dtype *c) +{ + FINT i, j, kp; + dtype ci; + for (j = 0; j < n; j++) { + for (i = 0; i < m; i++) { + ci = 0; +#pragma GCC ivdep + for (kp = 0; kp < k; kp++) { + ci += a[kp+k*i] * b[kp+k*j]; + } + c[i+m*j] = ci; + } + } +} + +void CINTdgemm_NT(FINT m, FINT n, FINT k, + dtype *a, dtype *b, dtype *c) +{ + FINT i, j, kp; + dtype bi; + for (j = 0; j < n; j++) { + for (i = 0; i < m; i++) { + c[i+m*j] = 0; + } + for (kp = 0; kp < k; kp++) { + bi = b[j+n*kp]; +#pragma GCC ivdep + for (i = 0; i < m; i++) { + c[i+m*j] += a[i+m*kp] * bi; + } + } + } +} + + +#include +//#include + + + +dtype CINTsquare_dist(const dtype *r1, const dtype *r2) +{ + dtype r12[3]; + + r12[0] = r1[0] - r2[0]; + r12[1] = r1[1] - r2[1]; + r12[2] = r1[2] - r2[2]; + + return r12[0] * r12[0] + r12[1] * r12[1] + r12[2] * r12[2]; +} + +/*static dtype _gaussian_int(FINT n, dtype alpha) +{ + dtype n1 = (n + 1) * .5; + return exp(lgamma(n1)) / (2. * pow(alpha, n1)); +} + +dtype CINTgto_norm(FINT n, dtype a) +{ + + return 1. / sqrt(_gaussian_int(n*2+2, 2*a)); +} +dtype CINTgto_norm_(FINT *n, dtype *a) +{ + return CINTgto_norm(*n, *a); +}*/ + + +#include +//#include + +static dtype g_trans_cart2sph[] = { + 1, + +#ifdef PYPZPX + + 0, 1, 0, 0, 0, 1, 1, 0, 0, +#else +1, 0, 0, 0, 1, 0, 0, 0, 1, +#endif + 0, 1.092548430592079070, 0, 0, 0, 0, 0, 0, 0, 0, 1.092548430592079070, 0, -0.315391565252520002, 0, 0, -0.315391565252520002, 0, 0.630783130505040012, 0, + 0, 1.092548430592079070, 0, 0, 0, 0.546274215296039535, 0, 0, -0.546274215296039535, 0, 0, 0, 1.770130769779930531, + 0, 0, 0, 0, -0.590043589926643510, 0, 0, 0, 0, 0, 0, 0, 2.890611442640554055, 0, + 0, 0, 0, 0, 0, -0.457045799464465739, 0, 0, 0, 0, -0.457045799464465739, 0, 1.828183197857862944, 0, + 0, 0, -1.119528997770346170, 0, 0, 0, 0, -1.119528997770346170, 0, 0.746352665180230782, -0.457045799464465739, 0, 0, + -0.457045799464465739, 0, 1.828183197857862944, 0, 0, 0, 0, 0, 0, 1.445305721320277020, 0, 0, 0, 0, -1.445305721320277020, + 0, 0, 0.590043589926643510, 0, 0, -1.770130769779930530, 0, 0, 0, 0, + 0, 0, 0, 2.503342941796704538, 0, 0, 0, 0, -2.503342941796704530, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 5.310392309339791593, 0, 0, 0, 0, 0, 0, -1.770130769779930530, 0, 0, 0, 0, -0.946174695757560014, 0, 0, 0, 0, -0.946174695757560014, 0, 5.677048174545360108, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -2.007139630671867500, 0, 0, 0, 0, 0, 0, -2.007139630671867500, 0, 2.676186174229156671, 0, 0.317356640745612911, 0, 0, + 0.634713281491225822, 0, -2.538853125964903290, 0, 0, 0, 0, 0.317356640745612911, 0, -2.538853125964903290, 0, 0.846284375321634430, 0, 0, -2.007139630671867500, 0, 0, 0, 0, -2.007139630671867500, 0, 2.676186174229156671, 0, 0, 0, 0, 0, -0.473087347878780002, 0, 0, 0, 0, 2.838524087272680054, 0, 0, 0, 0, 0.473087347878780009, 0, -2.838524087272680050, 0, 0, 0, 0, 1.770130769779930531, 0, 0, 0, 0, -5.310392309339791590, 0, 0, 0, 0, 0, 0, 0, 0.625835735449176134, + 0, 0, -3.755014412695056800, 0, 0, 0, 0, 0, 0, 0.625835735449176134, 0, 0, 0, 0, 0, 3.281910284200850514, 0, 0, 0, 0, -6.563820568401701020, 0, 0, 0, 0, 0, 0, 0, 0, 0.656382056840170102, 0, 0, 0, 0, 0, 0, 0, 0, 0, 8.302649259524165115, 0, 0, 0, 0, 0, 0, -8.302649259524165110, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -1.467714898305751160, 0, 0, 0, 0, -0.978476598870500779, 0, 11.741719186446009300, 0, 0, 0, 0, 0, 0, 0.489238299435250387, 0, -3.913906395482003100, 0, 0, 0, 0, 0, 0, 0, -4.793536784973323750, 0, 0, 0, 0, 0, 0, -4.793536784973323750, 0, 9.587073569946647510, 0, 0, 0, 0, 0, 0, 0, 0, 0.452946651195696921, 0, 0, 0, 0, 0.905893302391393842, 0, -5.435359814348363050, 0, 0, 0, 0, 0, 0, 0.452946651195696921, 0, -5.435359814348363050, 0, 3.623573209565575370, 0, 0, 0, 1.754254836801353946, 0, 0, 0, 0, 3.508509673602707893, 0, -4.678012898136943850, 0, 0, 0, 0, 0, 0, 1.754254836801353946, 0, -4.678012898136943850, 0, 0.935602579627388771, 0.452946651195696921, 0, 0, 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0, 0, 0, 0, 0, 0, 0, -6.79519996490629405, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, + 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, +}; + +static FINT _len_spinor(FINT kappa, FINT l) +{ + if (0 == kappa) { + return 4 * l + 2; + } else if (kappa < 0) { + return 2 * l + 2; + } else { + return 2 * l; + } +} + +static int _len_cart[] = { + 1, 3, 6, 10, 15, 21, 28, 36, 45, 55, 66, 78, 91, 105, 120, 136 +}; + +struct cart2sp_t { + dtype *cart2sph; + dtype *cart2j_lt_lR; + dtype *cart2j_lt_lI; + dtype *cart2j_gt_lR; + dtype *cart2j_gt_lI; +}; + +// hardcoded g_c2s;; warning +static struct cart2sp_t g_c2s[] = { + {g_trans_cart2sph ,g_trans_cart2jR , g_trans_cart2jI , g_trans_cart2jR , g_trans_cart2jI }, + {g_trans_cart2sph+1 ,g_trans_cart2jR+4 , g_trans_cart2jI+4 , g_trans_cart2jR+16 , g_trans_cart2jI+16 }, + /*{g_trans_cart2sph+10 ,g_trans_cart2jR+40 , g_trans_cart2jI+40 , g_trans_cart2jR+88 , g_trans_cart2jI+88 }, + {g_trans_cart2sph+40 ,g_trans_cart2jR+160 , g_trans_cart2jI+160 , g_trans_cart2jR+280 , g_trans_cart2jI+280 }, + {g_trans_cart2sph+110 ,g_trans_cart2jR+440 , g_trans_cart2jI+440 , g_trans_cart2jR+680 , g_trans_cart2jI+680 }, + {g_trans_cart2sph+245 ,g_trans_cart2jR+980 , g_trans_cart2jI+980 , g_trans_cart2jR+1400 , g_trans_cart2jI+1400 }, + {g_trans_cart2sph+476 ,g_trans_cart2jR+1904 , g_trans_cart2jI+1904 , g_trans_cart2jR+2576 , g_trans_cart2jI+2576 }, + {g_trans_cart2sph+840 ,g_trans_cart2jR+3360 , g_trans_cart2jI+3360 , g_trans_cart2jR+4368 , g_trans_cart2jI+4368 }, + {g_trans_cart2sph+1380,g_trans_cart2jR+5520 , g_trans_cart2jI+5520 , g_trans_cart2jR+6960 , g_trans_cart2jI+6960 }, + {g_trans_cart2sph+2145,g_trans_cart2jR+8580 , g_trans_cart2jI+8580 , g_trans_cart2jR+10560, g_trans_cart2jI+10560}, + {g_trans_cart2sph+3190,g_trans_cart2jR+12760, g_trans_cart2jI+12760, g_trans_cart2jR+15400, g_trans_cart2jI+15400}, + {g_trans_cart2sph+4576,g_trans_cart2jR+18304, g_trans_cart2jI+18304, g_trans_cart2jR+21736, g_trans_cart2jI+21736}, + {g_trans_cart2sph+6370,g_trans_cart2jR+25480, g_trans_cart2jI+25480, g_trans_cart2jR+29848, g_trans_cart2jI+29848}, + {g_trans_cart2sph+8645, NULL, NULL, NULL, NULL}, + {g_trans_cart2sph+11480, NULL, NULL, NULL, NULL}, + {g_trans_cart2sph+14960, NULL, NULL, NULL, NULL},*/ +}; + + +static dtype *a_bra_cart2spheric(dtype *gsph, FINT nket, dtype *gcart, FINT l) +{ + FINT nf = _len_cart[l]; + FINT nd = l * 2 + 1; + CINTdgemm_TN(nd, nket, nf, g_c2s[l].cart2sph, gcart, gsph); + return gsph; +} + +static dtype *a_ket_cart2spheric(dtype *gsph, dtype *gcart, + FINT lds, FINT nbra, FINT l) +{ + FINT nf = _len_cart[l]; + FINT nd = l * 2 + 1; + CINTdgemm_NN1(nbra, nd, nf, gcart, g_c2s[l].cart2sph, gsph, lds); + return gsph; +} + + +static dtype *s_bra_cart2spheric(dtype *gsph, FINT nket, dtype *gcart, FINT l) +{ + + return gcart; +} +static dtype *s_ket_cart2spheric(dtype *gsph, dtype *gcart, + FINT lds, FINT nbra, FINT l) +{ + + return gcart; +} +static dtype *s_ket_cart2spheric_copy(dtype *gsph, dtype *gcart, + FINT lds, FINT nbra, FINT l) +{ + FINT i; + for (i = 0; i < nbra; i++) { + gsph[i] = gcart[i]; + } + return gsph; +} + + +static dtype *p_bra_cart2spheric(dtype *gsph, FINT nket, dtype *gcart, FINT l) +{ +#ifdef PYPZPX + FINT i; + for (i = 0; i < nket; i++) { + gsph[i*3+0] = gcart[i*3+1]; + gsph[i*3+1] = gcart[i*3+2]; + gsph[i*3+2] = gcart[i*3+0]; + } + return gsph; +#else + return gcart; +#endif +} +static dtype *p_ket_cart2spheric(dtype *gsph, dtype *gcart, + FINT lds, FINT nbra, FINT l) +{ +#ifdef PYPZPX + FINT i; + for (i = 0; i < nbra; i++) { + gsph[0*nbra+i] = gcart[1*nbra+i]; + gsph[1*nbra+i] = gcart[2*nbra+i]; + gsph[2*nbra+i] = gcart[0*nbra+i]; + } + return gsph; +#else + return gcart; +#endif +} +static dtype *p_ket_cart2spheric_copy(dtype *gsph, dtype *gcart, + FINT lds, FINT nbra, FINT l) +{ + FINT i; +#ifdef PYPZPX + for (i = 0; i < nbra; i++) { + gsph[0*nbra+i] = gcart[1*nbra+i]; + gsph[1*nbra+i] = gcart[2*nbra+i]; + gsph[2*nbra+i] = gcart[0*nbra+i]; + } +#else + for (i = 0; i < nbra; i++) { + gsph[0*lds+i] = gcart[0*nbra+i]; + gsph[1*lds+i] = gcart[1*nbra+i]; + gsph[2*lds+i] = gcart[2*nbra+i]; + } +#endif + return gsph; +} + + +static dtype *d_bra_cart2spheric(dtype *gsph, FINT nket, dtype *gcart, FINT l) +{ + return gsph; // NOT IMPLEMENTED YET, g_c2s takes too much memory for single tile. + dtype *coeff_c2s = g_c2s[2].cart2sph; + dtype *pgsph = gsph; + FINT i; + for (i = 0; i < nket; i++) { + gsph[0] = coeff_c2s[ 1] * gcart[1]; + gsph[1] = coeff_c2s[10] * gcart[4]; + gsph[2] = coeff_c2s[12] * gcart[0] + + coeff_c2s[15] * gcart[3] + + coeff_c2s[17] * gcart[5]; + gsph[3] = coeff_c2s[20] * gcart[2]; + gsph[4] = coeff_c2s[24] * gcart[0] + + coeff_c2s[27] * gcart[3]; + gsph += 5; + gcart += 6; + } + return pgsph; +} +static dtype *d_ket_cart2spheric(dtype *gsph, dtype *gcart, + FINT lds, FINT nbra, FINT l) +{ + return gsph; // NOT IMPLEMENTED YET, g_c2s takes too much memory. + dtype *coeff_c2s = g_c2s[2].cart2sph; + dtype *pgsph = gsph; + FINT i; + for (i = 0; i < nbra; i++) { + gsph[0*lds+i] = coeff_c2s[ 1] * gcart[1*nbra+i]; + } + for (i = 0; i < nbra; i++) { + gsph[1*lds+i] = coeff_c2s[10] * gcart[4*nbra+i]; + } + for (i = 0; i < nbra; i++) { + gsph[2*lds+i] = coeff_c2s[12] * gcart[0*nbra+i] + + coeff_c2s[15] * gcart[3*nbra+i] + + coeff_c2s[17] * gcart[5*nbra+i]; + } + for (i = 0; i < nbra; i++) { + gsph[3*lds+i] = coeff_c2s[20] * gcart[2*nbra+i]; + } + for (i = 0; i < nbra; i++) { + gsph[4*lds+i] = coeff_c2s[24] * gcart[0*nbra+i] + + coeff_c2s[27] * gcart[3*nbra+i]; + } + return pgsph; +} + + +static dtype *f_bra_cart2spheric(dtype *gsph, FINT nket, dtype *gcart, FINT l) +{ + return gsph; // Not implemented yet, g_c2s takes too much memory for single tile. + dtype *coeff_c2s = g_c2s[3].cart2sph; + dtype *pgsph = gsph; + FINT i; + for (i = 0; i < nket; i++) { + gsph[0] = coeff_c2s[ 1] * gcart[1] + + coeff_c2s[ 6] * gcart[6]; + gsph[1] = coeff_c2s[14] * gcart[4]; + gsph[2] = coeff_c2s[21] * gcart[1] + + coeff_c2s[26] * gcart[6] + + coeff_c2s[28] * gcart[8]; + gsph[3] = coeff_c2s[32] * gcart[2] + + coeff_c2s[37] * gcart[7] + + coeff_c2s[39] * gcart[9]; + gsph[4] = coeff_c2s[40] * gcart[0] + + coeff_c2s[43] * gcart[3] + + coeff_c2s[45] * gcart[5]; + gsph[5] = coeff_c2s[52] * gcart[2] + + coeff_c2s[57] * gcart[7]; + gsph[6] = coeff_c2s[60] * gcart[0] + + coeff_c2s[63] * gcart[3]; + gsph += 7; + gcart += 10; + } + return pgsph; +} +static dtype *f_ket_cart2spheric(dtype *gsph, dtype *gcart, + FINT lds, FINT nbra, FINT l) +{ + return gsph; // Not implemented yet, g_c2s takes too much memory for single tile. + dtype *coeff_c2s = g_c2s[3].cart2sph; + dtype *pgsph = gsph; + FINT i; + for (i = 0; i < nbra; i++) { + gsph[0*lds+i] = coeff_c2s[ 1] * gcart[1*nbra+i] + + coeff_c2s[ 6] * gcart[6*nbra+i]; + } + for (i = 0; i < nbra; i++) { + gsph[1*lds+i] = coeff_c2s[14] * gcart[4*nbra+i]; + } + for (i = 0; i < nbra; i++) { + gsph[2*lds+i] = coeff_c2s[21] * gcart[1*nbra+i] + + coeff_c2s[26] * gcart[6*nbra+i] + + coeff_c2s[28] * gcart[8*nbra+i]; + } + for (i = 0; i < nbra; i++) { + gsph[3*lds+i] = coeff_c2s[32] * gcart[2*nbra+i] + + coeff_c2s[37] * gcart[7*nbra+i] + + coeff_c2s[39] * gcart[9*nbra+i]; + } + for (i = 0; i < nbra; i++) { + gsph[4*lds+i] = coeff_c2s[40] * gcart[0*nbra+i] + + coeff_c2s[43] * gcart[3*nbra+i] + + coeff_c2s[45] * gcart[5*nbra+i]; + } + for (i = 0; i < nbra; i++) { + gsph[5*lds+i] = coeff_c2s[52] * gcart[2*nbra+i] + + coeff_c2s[57] * gcart[7*nbra+i]; + } + for (i = 0; i < nbra; i++) { + gsph[6*lds+i] = coeff_c2s[60] * gcart[0*nbra+i] + + coeff_c2s[63] * gcart[3*nbra+i]; + } + return pgsph; +} + + +static dtype *g_bra_cart2spheric(dtype *gsph, FINT nket, dtype *gcart, FINT l) +{ + return gsph; // Not implemented yet, g_c2s takes too much memory for single tile. + dtype *coeff_c2s = g_c2s[4].cart2sph; + dtype *pgsph = gsph; + FINT i; + for (i = 0; i < nket; i++) { + gsph[0] = coeff_c2s[ 1] * gcart[ 1] + + coeff_c2s[ 6] * gcart[ 6]; + gsph[1] = coeff_c2s[ 19] * gcart[ 4] + + coeff_c2s[ 26] * gcart[11]; + gsph[2] = coeff_c2s[ 31] * gcart[ 1] + + coeff_c2s[ 36] * gcart[ 6] + + coeff_c2s[ 38] * gcart[ 8]; + gsph[3] = coeff_c2s[ 49] * gcart[ 4] + + coeff_c2s[ 56] * gcart[11] + + coeff_c2s[ 58] * gcart[13]; + gsph[4] = coeff_c2s[ 60] * gcart[ 0] + + coeff_c2s[ 63] * gcart[ 3] + + coeff_c2s[ 65] * gcart[ 5] + + coeff_c2s[ 70] * gcart[10] + + coeff_c2s[ 72] * gcart[12] + + coeff_c2s[ 74] * gcart[14]; + gsph[5] = coeff_c2s[ 77] * gcart[ 2] + + coeff_c2s[ 82] * gcart[ 7] + + coeff_c2s[ 84] * gcart[ 9]; + gsph[6] = coeff_c2s[ 90] * gcart[ 0] + + coeff_c2s[ 95] * gcart[ 5] + + coeff_c2s[100] * gcart[10] + + coeff_c2s[102] * gcart[12]; + gsph[7] = coeff_c2s[107] * gcart[ 2] + + coeff_c2s[112] * gcart[ 7]; + gsph[8] = coeff_c2s[120] * gcart[ 0] + + coeff_c2s[123] * gcart[ 3] + + coeff_c2s[130] * gcart[10]; + gsph += 9; + gcart += 15; + } + return pgsph; +} +static dtype *g_ket_cart2spheric(dtype *gsph, dtype *gcart, + FINT lds, FINT nbra, FINT l) +{ + return gsph; // Not implemented yet, g_c2s takes too much memory for single tile. + dtype *coeff_c2s = g_c2s[4].cart2sph; + dtype *pgsph = gsph; + FINT i; + for (i = 0; i < nbra; i++) { + gsph[0*lds+i] = coeff_c2s[ 1] * gcart[ 1*nbra+i] + + coeff_c2s[ 6] * gcart[ 6*nbra+i]; + } + for (i = 0; i < nbra; i++) { + gsph[1*lds+i] = coeff_c2s[ 19] * gcart[ 4*nbra+i] + + coeff_c2s[ 26] * gcart[11*nbra+i]; + } + for (i = 0; i < nbra; i++) { + gsph[2*lds+i] = coeff_c2s[ 31] * gcart[ 1*nbra+i] + + coeff_c2s[ 36] * gcart[ 6*nbra+i] + + coeff_c2s[ 38] * gcart[ 8*nbra+i]; + } + for (i = 0; i < nbra; i++) { + gsph[3*lds+i] = coeff_c2s[ 49] * gcart[ 4*nbra+i] + + coeff_c2s[ 56] * gcart[11*nbra+i] + + coeff_c2s[ 58] * gcart[13*nbra+i]; + } + for (i = 0; i < nbra; i++) { + gsph[4*lds+i] = coeff_c2s[ 60] * gcart[ 0*nbra+i] + + coeff_c2s[ 63] * gcart[ 3*nbra+i] + + coeff_c2s[ 65] * gcart[ 5*nbra+i] + + coeff_c2s[ 70] * gcart[10*nbra+i] + + coeff_c2s[ 72] * gcart[12*nbra+i] + + coeff_c2s[ 74] * gcart[14*nbra+i]; + } + for (i = 0; i < nbra; i++) { + gsph[5*lds+i] = coeff_c2s[ 77] * gcart[ 2*nbra+i] + + coeff_c2s[ 82] * gcart[ 7*nbra+i] + + coeff_c2s[ 84] * gcart[ 9*nbra+i]; + } + for (i = 0; i < nbra; i++) { + gsph[6*lds+i] = coeff_c2s[ 90] * gcart[ 0*nbra+i] + + coeff_c2s[ 95] * gcart[ 5*nbra+i] + + coeff_c2s[100] * gcart[10*nbra+i] + + coeff_c2s[102] * gcart[12*nbra+i]; + } + for (i = 0; i < nbra; i++) { + gsph[7*lds+i] = coeff_c2s[107] * gcart[ 2*nbra+i] + + coeff_c2s[112] * gcart[ 7*nbra+i]; + } + for (i = 0; i < nbra; i++) { + gsph[8*lds+i] = coeff_c2s[120] * gcart[ 0*nbra+i] + + coeff_c2s[123] * gcart[ 3*nbra+i] + + coeff_c2s[130] * gcart[10*nbra+i]; + } + return pgsph; +} + + +// c2s hardcoded array +#ifdef __cplusplus +//dtype *(*c2s_bra_sph[16])(...) = { +typedef dtype *(*Funcs) (dtype *gsph, int nket, dtype *gcart, int l); +Funcs c2s_bra_sph[16] = { +#else +dtype *(*c2s_bra_sph[])() = { +#endif + s_bra_cart2spheric, + p_bra_cart2spheric, + d_bra_cart2spheric, + f_bra_cart2spheric, + g_bra_cart2spheric, + a_bra_cart2spheric, + a_bra_cart2spheric, + a_bra_cart2spheric, + a_bra_cart2spheric, + a_bra_cart2spheric, + a_bra_cart2spheric, + a_bra_cart2spheric, + a_bra_cart2spheric, + a_bra_cart2spheric, + a_bra_cart2spheric, + a_bra_cart2spheric, +}; + +dtype *(*c2s_ket_sph[])(dtype *gsph, dtype *gcart, + FINT lds, FINT nbra, FINT l) = { + s_ket_cart2spheric, + p_ket_cart2spheric, + d_ket_cart2spheric, + f_ket_cart2spheric, + g_ket_cart2spheric, + a_ket_cart2spheric, + a_ket_cart2spheric, + a_ket_cart2spheric, + a_ket_cart2spheric, + a_ket_cart2spheric, + a_ket_cart2spheric, + a_ket_cart2spheric, + a_ket_cart2spheric, + a_ket_cart2spheric, + a_ket_cart2spheric, + a_ket_cart2spheric, +}; + +dtype *(*c2s_ket_sph1[])(dtype *gsph, dtype *gcart, + FINT lds, FINT nbra, FINT l) = { + s_ket_cart2spheric_copy, + p_ket_cart2spheric_copy, + d_ket_cart2spheric, + f_ket_cart2spheric, + g_ket_cart2spheric, + a_ket_cart2spheric, + a_ket_cart2spheric, + a_ket_cart2spheric, + a_ket_cart2spheric, + a_ket_cart2spheric, + a_ket_cart2spheric, + a_ket_cart2spheric, + a_ket_cart2spheric, + a_ket_cart2spheric, + a_ket_cart2spheric, + a_ket_cart2spheric, +}; + + + +static void a_bra_cart2spinor_si(dtype *gspR, dtype *gspI, + dtype *gx, dtype *gy, dtype *gz, dtype *g1, + FINT nket, FINT kappa, FINT l) +{ + FINT nf = _len_cart[l]; + FINT nd = _len_spinor(kappa, l); + dtype *gspaR = gspR; + dtype *gspaI = gspI; + dtype *gspbR = gspR + nket * nd; + dtype *gspbI = gspI + nket * nd; + dtype *coeffR, *coeffI; + if (kappa < 0) { + coeffR = g_c2s[l].cart2j_gt_lR; + coeffI = g_c2s[l].cart2j_gt_lI; + } else { + coeffR = g_c2s[l].cart2j_lt_lR; + coeffI = g_c2s[l].cart2j_lt_lI; + } + + FINT i, j, n; + dtype saR, saI, sbR, sbI, caR, caI, cbR, cbI, v1, vx, vy, vz; + + for (j = 0; j < nket; j++) { + for (i = 0; i < nd; i++) { + saR = 0; + saI = 0; + sbR = 0; + sbI = 0; +#pragma GCC ivdep + for (n = 0; n < nf; n++) { + v1 = g1[j*nf+n]; + vx = gx[j*nf+n]; + vy = gy[j*nf+n]; + vz = gz[j*nf+n]; + caR = coeffR[i*nf*2 +n]; + caI = coeffI[i*nf*2 +n]; + cbR = coeffR[i*nf*2+nf+n]; + cbI = coeffI[i*nf*2+nf+n]; + saR += caR * v1 + caI * vz - cbR * vy + cbI * vx; + saI +=-caI * v1 + caR * vz + cbI * vy + cbR * vx; + sbR += cbR * v1 - cbI * vz + caR * vy + caI * vx; + sbI +=-cbI * v1 - cbR * vz - caI * vy + caR * vx; + } + gspaR[j*nd+i] = saR; + gspaI[j*nd+i] = saI; + gspbR[j*nd+i] = sbR; + gspbI[j*nd+i] = sbI; + } } +} + +static void a_bra_cart2spinor_sf(dtype *gspR, dtype *gspI, + dtype *gx, dtype *gy, dtype *gz, dtype *g1, + FINT nket, FINT kappa, FINT l) +{ + FINT nf = _len_cart[l]; + FINT nd = _len_spinor(kappa, l); + dtype *gspaR = gspR; + dtype *gspaI = gspI; + dtype *gspbR = gspR + nket * nd; + dtype *gspbI = gspI + nket * nd; + dtype *coeffR, *coeffI; + if (kappa < 0) { + coeffR = g_c2s[l].cart2j_gt_lR; + coeffI = g_c2s[l].cart2j_gt_lI; + } else { + coeffR = g_c2s[l].cart2j_lt_lR; + coeffI = g_c2s[l].cart2j_lt_lI; + } + + FINT i, j, n; + dtype saR, saI, sbR, sbI, caR, caI, cbR, cbI, v1; + + for (j = 0; j < nket; j++) { + for (i = 0; i < nd; i++) { + saR = 0; + saI = 0; + sbR = 0; + sbI = 0; +#pragma GCC ivdep + for (n = 0; n < nf; n++) { + v1 = g1[j*nf+n]; + caR = coeffR[i*nf*2 +n]; + caI = coeffI[i*nf*2 +n]; + cbR = coeffR[i*nf*2+nf+n]; + cbI = coeffI[i*nf*2+nf+n]; + saR += caR * v1; + saI +=-caI * v1; + sbR += cbR * v1; + sbI +=-cbI * v1; + } + gspaR[j*nd+i] = saR; + gspaI[j*nd+i] = saI; + gspbR[j*nd+i] = sbR; + gspbI[j*nd+i] = sbI; + } } +} + +static void a_bra1_cart2spinor_si(dtype *gspR, dtype *gspI, + dtype *gx, dtype *gy, dtype *gz, dtype *g1, + FINT ngrids, FINT nket, FINT kappa, FINT l) +{ + FINT nf = _len_cart[l]; + FINT nd = _len_spinor(kappa, l); + FINT ndg = nd * ngrids; + dtype *gspaR = gspR; + dtype *gspaI = gspI; + dtype *gspbR = gspR + nket * ndg; + dtype *gspbI = gspI + nket * ndg; + dtype *coeffR, *coeffI; + if (kappa < 0) { + coeffR = g_c2s[l].cart2j_gt_lR; + coeffI = g_c2s[l].cart2j_gt_lI; + } else { + coeffR = g_c2s[l].cart2j_lt_lR; + coeffI = g_c2s[l].cart2j_lt_lI; + } + + FINT i, j, n, m; + dtype caR, caI, cbR, cbI, v1, vx, vy, vz; + + for (j = 0; j < nket; j++) { +#pragma GCC ivdep + for (i = 0; i < ndg; i++) { + gspaR[j*ndg+i] = 0; + gspaI[j*ndg+i] = 0; + gspbR[j*ndg+i] = 0; + gspbI[j*ndg+i] = 0; + } + for (i = 0; i < nd; i++) { + for (n = 0; n < nf; n++) { + caR = coeffR[i*nf*2 +n]; + caI = coeffI[i*nf*2 +n]; + cbR = coeffR[i*nf*2+nf+n]; + cbI = coeffI[i*nf*2+nf+n]; +#pragma GCC ivdep + for (m = 0; m < ngrids; m++) { + v1 = g1[(j*nf+n)*ngrids+m]; + vx = gx[(j*nf+n)*ngrids+m]; + vy = gy[(j*nf+n)*ngrids+m]; + vz = gz[(j*nf+n)*ngrids+m]; + gspaR[(j*nd+i)*ngrids+m] += caR * v1 + caI * vz - cbR * vy + cbI * vx; + gspaI[(j*nd+i)*ngrids+m] +=-caI * v1 + caR * vz + cbI * vy + cbR * vx; + gspbR[(j*nd+i)*ngrids+m] += cbR * v1 - cbI * vz + caR * vy + caI * vx; + gspbI[(j*nd+i)*ngrids+m] +=-cbI * v1 - cbR * vz - caI * vy + caR * vx; + } + } } + } +} + +static void a_bra1_cart2spinor_sf(dtype *gspR, dtype *gspI, + dtype *gx, dtype *gy, dtype *gz, dtype *g1, + FINT ngrids, FINT nket, FINT kappa, FINT l) +{ + FINT nf = _len_cart[l]; + FINT nd = _len_spinor(kappa, l); + FINT ndg = nd * ngrids; + dtype *gspaR = gspR; + dtype *gspaI = gspI; + dtype *gspbR = gspR + nket * ndg; + dtype *gspbI = gspI + nket * ndg; + dtype *coeffR, *coeffI; + if (kappa < 0) { + coeffR = g_c2s[l].cart2j_gt_lR; + coeffI = g_c2s[l].cart2j_gt_lI; + } else { + coeffR = g_c2s[l].cart2j_lt_lR; + coeffI = g_c2s[l].cart2j_lt_lI; + } + + FINT i, j, n, m; + dtype caR, caI, cbR, cbI, v1; + + for (j = 0; j < nket; j++) { +#pragma GCC ivdep + for (i = 0; i < ndg; i++) { + gspaR[j*ndg+i] = 0; + gspaI[j*ndg+i] = 0; + gspbR[j*ndg+i] = 0; + gspbI[j*ndg+i] = 0; + } + for (i = 0; i < nd; i++) { + for (n = 0; n < nf; n++) { + caR = coeffR[i*nf*2 +n]; + caI = coeffI[i*nf*2 +n]; + cbR = coeffR[i*nf*2+nf+n]; + cbI = coeffI[i*nf*2+nf+n]; +#pragma GCC ivdep + for (m = 0; m < ngrids; m++) { + v1 = g1[(j*nf+n)*ngrids+m]; + gspaR[(j*nd+i)*ngrids+m] += caR * v1; + gspaI[(j*nd+i)*ngrids+m] +=-caI * v1; + gspbR[(j*nd+i)*ngrids+m] += cbR * v1; + gspbI[(j*nd+i)*ngrids+m] +=-cbI * v1; + } + } } + } +} + +static void a_bra1_cart2spinor_zi(dtype *gspR, dtype *gspI, + dtype *gx, dtype *gy, dtype *gz, dtype *g1, + FINT ngrids, FINT nket, FINT kappa, FINT l) +{ + FINT nf = _len_cart[l]; + FINT nd = _len_spinor(kappa, l); + FINT ndg = nd * ngrids; + dtype *gspaR = gspR; + dtype *gspaI = gspI; + dtype *gspbR = gspR + nket * ndg; + dtype *gspbI = gspI + nket * ndg; + dtype *gxR = gx; + dtype *gyR = gy; + dtype *gzR = gz; + dtype *g1R = g1; + dtype *gxI = gx + nket * nf * ngrids; + dtype *gyI = gy + nket * nf * ngrids; + dtype *gzI = gz + nket * nf * ngrids; + dtype *g1I = g1 + nket * nf * ngrids; + dtype *coeffR, *coeffI; + if (kappa < 0) { + coeffR = g_c2s[l].cart2j_gt_lR; + coeffI = g_c2s[l].cart2j_gt_lI; + } else { + coeffR = g_c2s[l].cart2j_lt_lR; + coeffI = g_c2s[l].cart2j_lt_lI; + } + + FINT i, j, n, m; + dtype caR, caI, cbR, cbI; + dtype v1R, vxR, vyR, vzR; + dtype v1I, vxI, vyI, vzI; + dtype v11R, v12R, v21R, v22R; + dtype v11I, v12I, v21I, v22I; + + for (j = 0; j < nket; j++) { +#pragma GCC ivdep + for (i = 0; i < ndg; i++) { + gspaR[j*ndg+i] = 0; + gspaI[j*ndg+i] = 0; + gspbR[j*ndg+i] = 0; + gspbI[j*ndg+i] = 0; + } + for (i = 0; i < nd; i++) { + for (n = 0; n < nf; n++) { + caR = coeffR[i*nf*2 +n]; + caI = coeffI[i*nf*2 +n]; + cbR = coeffR[i*nf*2+nf+n]; + cbI = coeffI[i*nf*2+nf+n]; +#pragma GCC ivdep + for (m = 0; m < ngrids; m++) { + + + v11R = g1R[(j*nf+n)*ngrids+m] - gzI[(j*nf+n)*ngrids+m]; + v11I = g1I[(j*nf+n)*ngrids+m] + gzR[(j*nf+n)*ngrids+m]; + v12R = gyR[(j*nf+n)*ngrids+m] - gxI[(j*nf+n)*ngrids+m]; + v12I = gyI[(j*nf+n)*ngrids+m] + gxR[(j*nf+n)*ngrids+m]; + v21R =-gyR[(j*nf+n)*ngrids+m] - gxI[(j*nf+n)*ngrids+m]; + v21I =-gyI[(j*nf+n)*ngrids+m] + gxR[(j*nf+n)*ngrids+m]; + v22R = g1R[(j*nf+n)*ngrids+m] + gzI[(j*nf+n)*ngrids+m]; + v22I = g1I[(j*nf+n)*ngrids+m] - gzR[(j*nf+n)*ngrids+m]; + gspaR[(j*nd+i)*ngrids+m] += caR * v11R + caI * v11I + cbR * v21R + cbI * v21I; + gspaI[(j*nd+i)*ngrids+m] += caR * v11I - caI * v11R + cbR * v21I - cbI * v21R; + gspbR[(j*nd+i)*ngrids+m] += caR * v12R + caI * v12I + cbR * v22R + cbI * v22I; + gspbI[(j*nd+i)*ngrids+m] += caR * v12I - caI * v12R + cbR * v22I - cbI * v22R; + } + } } + } +} + +static void a_bra1_cart2spinor_zf(dtype *gspR, dtype *gspI, + dtype *gx, dtype *gy, dtype *gz, dtype *g1, + FINT ngrids, FINT nket, FINT kappa, FINT l) +{ + FINT nf = _len_cart[l]; + FINT nd = _len_spinor(kappa, l); + FINT ndg = nd * ngrids; + dtype *gspaR = gspR; + dtype *gspaI = gspI; + dtype *gspbR = gspR + nket * ndg; + dtype *gspbI = gspI + nket * ndg; + dtype *g1R = g1; + dtype *g1I = g1 + nket * nf * ngrids; + dtype *coeffR, *coeffI; + if (kappa < 0) { + coeffR = g_c2s[l].cart2j_gt_lR; + coeffI = g_c2s[l].cart2j_gt_lI; + } else { + coeffR = g_c2s[l].cart2j_lt_lR; + coeffI = g_c2s[l].cart2j_lt_lI; + } + + FINT i, j, n, m; + dtype caR, caI, cbR, cbI, v1R, v1I; + + for (j = 0; j < nket; j++) { +#pragma GCC ivdep + for (i = 0; i < ndg; i++) { + gspaR[j*ndg+i] = 0; + gspaI[j*ndg+i] = 0; + gspbR[j*ndg+i] = 0; + gspbI[j*ndg+i] = 0; + } + for (i = 0; i < nd; i++) { + for (n = 0; n < nf; n++) { + caR = coeffR[i*nf*2 +n]; + caI = coeffI[i*nf*2 +n]; + cbR = coeffR[i*nf*2+nf+n]; + cbI = coeffI[i*nf*2+nf+n]; +#pragma GCC ivdep + for (m = 0; m < ngrids; m++) { + v1R = g1R[(j*nf+n)*ngrids+m]; + v1I = g1I[(j*nf+n)*ngrids+m]; + gspaR[(j*nd+i)*ngrids+m] += caR * v1R + caI * v1I; + gspaI[(j*nd+i)*ngrids+m] += caR * v1I - caI * v1R; + gspbR[(j*nd+i)*ngrids+m] += cbR * v1R + cbI * v1I; + gspbI[(j*nd+i)*ngrids+m] += cbR * v1I - cbI * v1R; + } + } } + } +} + +#if 0 + + +static void a_ket_cart2spinor_si(dtype *gspR, dtype *gspI, + dtype *gx, dtype *gy, dtype *gz, dtype *g1, + FINT lds, FINT nbra, FINT kappa, FINT l) +{ + FINT nf = _len_cart[l]; + FINT nd = _len_spinor(kappa, l); + dtype *gspaR = gspR; + dtype *gspaI = gspI; + dtype *gspbR = gspR + lds * nd; + dtype *gspbI = gspI + lds * nd; + dtype *coeffR, *coeffI; + if (kappa < 0) { + coeffR = g_c2s[l].cart2j_gt_lR; + coeffI = g_c2s[l].cart2j_gt_lI; + } else { + coeffR = g_c2s[l].cart2j_lt_lR; + coeffI = g_c2s[l].cart2j_lt_lI; + } + + FINT i, j, n; + dtype caR, caI, cbR, cbI, v1, vx, vy, vz; + + for (i = 0; i < nd; i++) { +#pragma GCC ivdep + for (j = 0; j < nbra; j++) { + gspaR[j+i*lds] = 0; + gspaI[j+i*lds] = 0; + gspbR[j+i*lds] = 0; + gspbI[j+i*lds] = 0; + } + for (n = 0; n < nf; n++) { + caR = coeffR[i*nf*2 +n]; + caI = coeffI[i*nf*2 +n]; + cbR = coeffR[i*nf*2+nf+n]; + cbI = coeffI[i*nf*2+nf+n]; +#pragma GCC ivdep + for (j = 0; j < nbra; j++) { + v1 = g1[j+n*nbra]; + vx = gx[j+n*nbra]; + vy = gy[j+n*nbra]; + vz = gz[j+n*nbra]; + + + gspaR[j+i*lds] += caR * v1 - caI * vz + cbR * vy - cbI * vx; + gspaI[j+i*lds] += caI * v1 + caR * vz + cbI * vy + cbR * vx; + gspbR[j+i*lds] += cbR * v1 + cbI * vz - caR * vy - caI * vx; + gspbI[j+i*lds] += cbI * v1 - cbR * vz - caI * vy + caR * vx; + } + } + } +} + +static void a_ket_cart2spinor_sf(dtype *gspR, dtype *gspI, + dtype *gx, dtype *gy, dtype *gz, dtype *g1, + FINT lds, FINT nbra, FINT kappa, FINT l) +{ + FINT nf = _len_cart[l]; + FINT nd = _len_spinor(kappa, l); + dtype *gspaR = gspR; + dtype *gspaI = gspI; + dtype *gspbR = gspR + lds * nd; + dtype *gspbI = gspI + lds * nd; + dtype *coeffR, *coeffI; + if (kappa < 0) { + coeffR = g_c2s[l].cart2j_gt_lR; + coeffI = g_c2s[l].cart2j_gt_lI; + } else { + coeffR = g_c2s[l].cart2j_lt_lR; + coeffI = g_c2s[l].cart2j_lt_lI; + } + + FINT i, j, n; + dtype caR, caI, cbR, cbI, v1; + + for (i = 0; i < nd; i++) { +#pragma GCC ivdep + for (j = 0; j < nbra; j++) { + gspaR[j+i*lds] = 0; + gspaI[j+i*lds] = 0; + gspbR[j+i*lds] = 0; + gspbI[j+i*lds] = 0; + } + for (n = 0; n < nf; n++) { + caR = coeffR[i*nf*2 +n]; + caI = coeffI[i*nf*2 +n]; + cbR = coeffR[i*nf*2+nf+n]; + cbI = coeffI[i*nf*2+nf+n]; +#pragma GCC ivdep + for (j = 0; j < nbra; j++) { + v1 = g1[j+n*nbra]; + gspaR[j+i*lds] += caR * v1; + gspaI[j+i*lds] += caI * v1; + gspbR[j+i*lds] += cbR * v1; + gspbI[j+i*lds] += cbI * v1; + } + } + } +} +#endif + +static void a_ket_cart2spinor(dtype *gspR, dtype *gspI, + dtype *gcartR, dtype *gcartI, + FINT nbra, FINT kappa, FINT l) +{ + FINT nf = _len_cart[l]; + FINT nf2 = nf * 2; + FINT nd = _len_spinor(kappa, l); + dtype *coeffR, *coeffI; + if (kappa < 0) { + coeffR = g_c2s[l].cart2j_gt_lR; + coeffI = g_c2s[l].cart2j_gt_lI; + } else { + coeffR = g_c2s[l].cart2j_lt_lR; + coeffI = g_c2s[l].cart2j_lt_lI; + } + + FINT i, j, n; + dtype cR, cI, gR, gI; + + for (i = 0; i < nd; i++) { +#pragma GCC ivdep + for (j = 0; j < nbra; j++) { + gspR[j+i*nbra] = 0; + gspI[j+i*nbra] = 0; + } + for (n = 0; n < nf2; n++) { + cR = coeffR[i*nf2+n]; + cI = coeffI[i*nf2+n]; + if (cR != 0) { + if (cI != 0) { +#pragma GCC ivdep + for (j = 0; j < nbra; j++) { + gR = gcartR[j+n*nbra]; + gI = gcartI[j+n*nbra]; + gspR[j+i*nbra] += cR * gR - cI * gI; + gspI[j+i*nbra] += cI * gR + cR * gI; + } + } else { +#pragma GCC ivdep + for (j = 0; j < nbra; j++) { + gR = gcartR[j+n*nbra]; + gI = gcartI[j+n*nbra]; + gspR[j+i*nbra] += cR * gR; + gspI[j+i*nbra] += cR * gI; + } + } + } else { + if (cI != 0) { +#pragma GCC ivdep + for (j = 0; j < nbra; j++) { + gR = gcartR[j+n*nbra]; + gI = gcartI[j+n*nbra]; + gspR[j+i*nbra] +=-cI * gI; + gspI[j+i*nbra] += cI * gR; + } + } + } + } + } +} + + +static void a_iket_cart2spinor(dtype *gspR, dtype *gspI, + dtype *gcartR, dtype *gcartI, + FINT nbra, FINT kappa, FINT l) +{ + a_ket_cart2spinor(gspI, gspR, gcartR, gcartI, nbra, kappa, l); + FINT size = _len_spinor(kappa, l) * nbra; + FINT i; + for (i = 0; i < size; i++) { + gspR[i] = -gspR[i]; + } +} + +static void a_ket1_cart2spinor(dtype *gspR, dtype *gspI, + dtype *gcartR, dtype *gcartI, + FINT nbra, FINT counts, FINT kappa, FINT l) +{ + FINT nf = _len_cart[l]; + FINT nf2 = nf * 2; + FINT nd = _len_spinor(kappa, l); + FINT nds = nd * nbra; + FINT nfs = nf * nbra; + dtype *gcartaR = gcartR; + dtype *gcartaI = gcartI; + dtype *gcartbR = gcartaR + nfs * counts; + dtype *gcartbI = gcartaI + nfs * counts; + dtype *coeffR, *coeffI; + if (kappa < 0) { + coeffR = g_c2s[l].cart2j_gt_lR; + coeffI = g_c2s[l].cart2j_gt_lI; + } else { + coeffR = g_c2s[l].cart2j_lt_lR; + coeffI = g_c2s[l].cart2j_lt_lI; + } + + FINT i, j, k, n; + dtype caR, caI, cbR, cbI, gaR, gaI, gbR, gbI; + + for (i = 0; i < nd; i++) { + for (k = 0; k < counts; k++) { +#pragma GCC ivdep + for (j = 0; j < nbra; j++) { + gspR[k*nds+j+i*nbra] = 0; + gspI[k*nds+j+i*nbra] = 0; + } } + for (n = 0; n < nf; n++) { + caR = coeffR[i*nf2 +n]; + caI = coeffI[i*nf2 +n]; + cbR = coeffR[i*nf2+nf+n]; + cbI = coeffI[i*nf2+nf+n]; + for (k = 0; k < counts; k++) { +#pragma GCC ivdep + for (j = 0; j < nbra; j++) { + gaR = gcartaR[k*nfs+j+n*nbra]; + gaI = gcartaI[k*nfs+j+n*nbra]; + gbR = gcartbR[k*nfs+j+n*nbra]; + gbI = gcartbI[k*nfs+j+n*nbra]; + gspR[k*nds+j+i*nbra] += caR * gaR - caI * gaI + cbR * gbR - cbI * gbI; + gspI[k*nds+j+i*nbra] += caR * gaI + caI * gaR + cbR * gbI + cbI * gbR; + } } + } + } +} + + +static void a_iket1_cart2spinor(dtype *gspR, dtype *gspI, + dtype *gcartR, dtype *gcartI, + FINT nbra, FINT counts, FINT kappa, FINT l) +{ + a_ket1_cart2spinor(gspI, gspR, gcartR, gcartI, nbra, counts, kappa, l); + FINT size = _len_spinor(kappa, l) * nbra * counts; + FINT i; + for (i = 0; i < size; i++) { + gspR[i] = -gspR[i]; + } +} + + + +static void dcopy_ij(dtype *out, dtype *gctr, + const FINT ni, const FINT nj, const FINT mi, const FINT mj) +{ + FINT i, j; + + for (j = 0; j < mj; j++) { + for (i = 0; i < mi; i++) { + out[j*ni+i] = gctr[j*mi+i]; + } } +} + +static void zcopy_ij(dtype *out, dtype *gctrR, dtype *gctrI, + const FINT ni, const FINT nj, const FINT mi, const FINT mj) +{ + dtype *dout = (dtype *)out; + FINT i, j; + + for (j = 0; j < mj; j++) { + for (i = 0; i < mi; i++) { + dout[(j*ni+i)*OF_CMPLX ] = gctrR[j*mi+i]; + dout[(j*ni+i)*OF_CMPLX+1] = gctrI[j*mi+i]; + } } +} + +static void dcopy_grids_ij(dtype *out, const dtype *gctr, + const FINT ngrids, const FINT ni, const FINT nj, + const FINT mgrids, const FINT mi, const FINT mj) +{ + const size_t ngi = ngrids * ni; + const size_t mgi = mgrids * mi; + FINT i, j, m; + + for (j = 0; j < mj; j++) { + for (i = 0; i < mi; i++) { +#pragma GCC ivdep + for (m = 0; m < mgrids; m++) { + out[i*ngrids+m] = gctr[i*mgrids+m]; + } } + out += ngi; + gctr += mgi; + } +} + +static void zcopy_grids_ij(dtype *out, dtype *gctrR, dtype *gctrI, + const FINT ngrids, const FINT ni, const FINT nj, + const FINT mgrids, const FINT mi, const FINT mj) +{ + size_t ngi = ngrids * ni * OF_CMPLX; + size_t mgi = mgrids * mi; + dtype *dout = (dtype *)out; + FINT i, j, m; + + for (j = 0; j < mj; j++) { + for (i = 0; i < mi; i++) { +#pragma GCC ivdep + for (m = 0; m < mgrids; m++) { + dout[(i*ngrids+m)*OF_CMPLX ] = gctrR[i*mgrids+m]; + dout[(i*ngrids+m)*OF_CMPLX+1] = gctrI[i*mgrids+m]; + } } + dout += ngi; + gctrR += mgi; + gctrI += mgi; + } +} + + +static void dcopy_iklj(dtype *fijkl, const dtype *gctr, + const FINT ni, const FINT nj, const FINT nk, const FINT nl, + const FINT mi, const FINT mj, const FINT mk, const FINT ml) +{ + const size_t nij = ni * nj; + const size_t nijk = nij * nk; + const size_t mik = mi * mk; + const size_t mikl = mik * ml; + FINT i, j, k, l; + dtype *pijkl; + const dtype *pgctr; + + switch (mi) { + case 1: + for (l = 0; l < ml; l++) { + for (k = 0; k < mk; k++) { + pijkl = fijkl + k * nij; + pgctr = gctr + k * mi; +#pragma GCC ivdep + for (j = 0; j < mj; j++) { + pijkl[ni*j] = pgctr[mikl*j]; + } + } + fijkl += nijk; + gctr += mik; + } + break; + case 3: + for (l = 0; l < ml; l++) { + for (k = 0; k < mk; k++) { + pijkl = fijkl + k * nij; + pgctr = gctr + k * mi; +#pragma GCC ivdep + for (j = 0; j < mj; j++) { + pijkl[ni*j+0] = pgctr[mikl*j+0]; + pijkl[ni*j+1] = pgctr[mikl*j+1]; + pijkl[ni*j+2] = pgctr[mikl*j+2]; + } + } + fijkl += nijk; + gctr += mik; + } + break; + case 5: + for (l = 0; l < ml; l++) { + for (k = 0; k < mk; k++) { + pijkl = fijkl + k * nij; + pgctr = gctr + k * mi; +#pragma GCC ivdep + for (j = 0; j < mj; j++) { + pijkl[ni*j+0] = pgctr[mikl*j+0]; + pijkl[ni*j+1] = pgctr[mikl*j+1]; + pijkl[ni*j+2] = pgctr[mikl*j+2]; + pijkl[ni*j+3] = pgctr[mikl*j+3]; + pijkl[ni*j+4] = pgctr[mikl*j+4]; + } + } + fijkl += nijk; + gctr += mik; + } + break; + case 6: + for (l = 0; l < ml; l++) { + for (k = 0; k < mk; k++) { + pijkl = fijkl + k * nij; + pgctr = gctr + k * mi; +#pragma GCC ivdep + for (j = 0; j < mj; j++) { + pijkl[ni*j+0] = pgctr[mikl*j+0]; + pijkl[ni*j+1] = pgctr[mikl*j+1]; + pijkl[ni*j+2] = pgctr[mikl*j+2]; + pijkl[ni*j+3] = pgctr[mikl*j+3]; + pijkl[ni*j+4] = pgctr[mikl*j+4]; + pijkl[ni*j+5] = pgctr[mikl*j+5]; + } + } + fijkl += nijk; + gctr += mik; + } + break; + case 7: + for (l = 0; l < ml; l++) { + for (k = 0; k < mk; k++) { + pijkl = fijkl + k * nij; + pgctr = gctr + k * mi; +#pragma GCC ivdep + for (j = 0; j < mj; j++) { + pijkl[ni*j+0] = pgctr[mikl*j+0]; + pijkl[ni*j+1] = pgctr[mikl*j+1]; + pijkl[ni*j+2] = pgctr[mikl*j+2]; + pijkl[ni*j+3] = pgctr[mikl*j+3]; + pijkl[ni*j+4] = pgctr[mikl*j+4]; + pijkl[ni*j+5] = pgctr[mikl*j+5]; + pijkl[ni*j+6] = pgctr[mikl*j+6]; + } + } + fijkl += nijk; + gctr += mik; + } + break; + default: + for (l = 0; l < ml; l++) { + for (k = 0; k < mk; k++) { + pijkl = fijkl + k * nij; + pgctr = gctr + k * mi; + for (j = 0; j < mj; j++) { +#pragma GCC ivdep + for (i = 0; i < mi; i++) { + pijkl[ni*j+i] = pgctr[mikl*j+i]; + } + } + } + fijkl += nijk; + gctr += mik; + } + } +} + +static void zcopy_iklj(dtype *fijkl, dtype *gctrR, dtype *gctrI, + const FINT ni, const FINT nj, const FINT nk, const FINT nl, + const FINT mi, const FINT mj, const FINT mk, const FINT ml) +{ + size_t nij = ni * nj; + size_t nijk = nij * nk; + size_t mik = mi * mk; + size_t mikl = mik * ml; + FINT i, j, k, l; + dtype *pijkl; + dtype *pgctrR, *pgctrI; + + for (l = 0; l < ml; l++) { + for (k = 0; k < mk; k++) { + pijkl = (dtype *)(fijkl + k * nij); + pgctrR = gctrR + k * mi; + pgctrI = gctrI + k * mi; + for (j = 0; j < mj; j++) { +#pragma GCC ivdep + for (i = 0; i < mi; i++) { + pijkl[(j*ni+i)*OF_CMPLX ] = pgctrR[j*mikl+i]; + pijkl[(j*ni+i)*OF_CMPLX+1] = pgctrI[j*mikl+i]; + } + } + } + fijkl += nijk; + gctrR += mik; + gctrI += mik; + } +} + +void c2s_dset0(dtype *out, FINT *dims, FINT *counts) +{ + FINT ni = dims[0]; + FINT nj = dims[1]; + FINT nk = dims[2]; + size_t nij = ni * nj; + size_t nijk = nij * nk; + FINT i, j, k, l; + if (dims == counts) { + for (i = 0; i < nijk * counts[3]; i++) { + out[i] = 0; + } + return; + } + FINT di = counts[0]; + FINT dj = counts[1]; + FINT dk = counts[2]; + FINT dl = counts[3]; + dtype *pout; + for (l = 0; l < dl; l++) { + for (k = 0; k < dk; k++) { + pout = out + k * nij; + for (j = 0; j < dj; j++) { + for (i = 0; i < di; i++) { + pout[j*ni+i] = 0; + } } + } + out += nijk; + } +} +void c2s_zset0(dtype *out, FINT *dims, FINT *counts) +{ + FINT ni = dims[0]; + FINT nj = dims[1]; + FINT nk = dims[2]; + size_t nij = ni * nj; + size_t nijk = nij * nk; + FINT i, j, k, l; + if (dims == counts) { + for (i = 0; i < nijk * counts[3]; i++) { + out[i] = 0; + } + return; + } + FINT di = counts[0]; + FINT dj = counts[1]; + FINT dk = counts[2]; + FINT dl = counts[3]; + dtype *pout; + for (l = 0; l < dl; l++) { + for (k = 0; k < dk; k++) { + pout = out + k * nij; + for (j = 0; j < dj; j++) { + for (i = 0; i < di; i++) { + pout[j*ni+i] = 0; + } } + } + out += nijk; + } +} + +void c2s_grids_dset0(dtype *out, FINT *dims, FINT *counts) +{ + FINT counts1[4] = {counts[2], counts[0], counts[1], counts[3]}; + FINT dims1[4] = {dims[2], dims[0], dims[1],dims [3]}; + c2s_dset0(out, dims1, counts1); +} + +void c2s_grids_zset0(dtype *out, FINT *dims, FINT *counts) +{ + FINT counts1[4] = {counts[2], counts[0], counts[1], counts[3]}; + FINT dims1[4] = {dims[2], dims[0], dims[1],dims [3]}; + c2s_zset0(out, dims1, counts1); +} + + +static dtype *sph2e_inner(dtype *gsph, dtype *gcart, + FINT l, FINT nbra, FINT ncall, FINT sizsph, FINT sizcart) +{ + FINT n; + switch (l) { +#ifdef PYPZPX + case 0: + return gcart; + case 1: + for (n = 0; n < ncall; n++) { + p_ket_cart2spheric(gsph+n*sizsph, gcart+n*sizcart, nbra, nbra, l); + } + break; +#else + case 0: case 1: + return gcart; +#endif + case 2: + for (n = 0; n < ncall; n++) { + d_ket_cart2spheric(gsph+n*sizsph, gcart+n*sizcart, nbra, nbra, l); + } + break; + case 3: + for (n = 0; n < ncall; n++) { + f_ket_cart2spheric(gsph+n*sizsph, gcart+n*sizcart, nbra, nbra, l); + } + break; + case 4: + for (n = 0; n < ncall; n++) { + g_ket_cart2spheric(gsph+n*sizsph, gcart+n*sizcart, nbra, nbra, l); + } + break; + default: + for (n = 0; n < ncall; n++) { + a_ket_cart2spheric(gsph+n*sizsph, gcart+n*sizcart, nbra, nbra, l); + } + } + return gsph; +} + + +void c2s_sph_1e(dtype *opij, dtype *gctr, FINT *dims, + CINTEnvVars *envs, dtype *cache) +{ + FINT i_l = envs->i_l; + FINT j_l = envs->j_l; + FINT i_ctr = envs->x_ctr[0]; + FINT j_ctr = envs->x_ctr[1]; + FINT di = i_l * 2 + 1; + FINT dj = j_l * 2 + 1; + FINT ni = dims[0]; + FINT nj = dims[1]; + FINT ofj = ni * dj; + FINT nfi = envs->nfi; + FINT nf = envs->nf; + FINT ic, jc; + FINT buflen = nfi*dj; + //dtype *buf1, *buf2; + //MALLOC_INSTACK(buf1, buflen); + //MALLOC_INSTACK(buf2, buflen); + MALLOC(dtype, buf1); + MALLOC(dtype, buf2); + dtype *pij; + dtype *tmp1; + + for (jc = 0; jc < j_ctr; jc++) { + for (ic = 0; ic < i_ctr; ic++) { + tmp1 = (c2s_ket_sph[j_l])(buf1, gctr, nfi, nfi, j_l); + tmp1 = (c2s_bra_sph[i_l])(buf2, dj, tmp1, i_l); + pij = opij + ofj * jc + di * ic; + dcopy_ij(pij, tmp1, ni, nj, di, dj); + gctr += nf; + } } +} + + +// return hack start +void c2s_sf_1e(dtype *opij, dtype *gctr, FINT *dims, + CINTEnvVars *envs, dtype *cache) +{ + //return; // TODO; + FINT *shls = envs->shls; + FINT *bas = envs->bas; + FINT i_sh = shls[0]; + FINT j_sh = shls[1]; + FINT i_l = envs->i_l; + FINT j_l = envs->j_l; + FINT i_kp = bas(KAPPA_OF, i_sh); + FINT j_kp = bas(KAPPA_OF, j_sh); + FINT i_ctr = envs->x_ctr[0]; + FINT j_ctr = envs->x_ctr[1]; + FINT di = _len_spinor(i_kp, i_l); + FINT dj = _len_spinor(j_kp, j_l); + FINT ni = dims[0]; + FINT nj = dims[1]; + FINT ofj = ni * dj; + FINT nfj = envs->nfj; + FINT nf2j = nfj + nfj; + FINT nf = envs->nf; + FINT ic, jc; + /*dtype *tmp1R, *tmp1I, *tmp2R, *tmp2I; + MALLOC_INSTACK(tmp1R, di*nf2j); + MALLOC_INSTACK(tmp1I, di*nf2j); + MALLOC_INSTACK(tmp2R, di*dj); + MALLOC_INSTACK(tmp2I, di*dj);*/ + MALLOC(dtype, tmp1R); + MALLOC(dtype, tmp1I); + MALLOC(dtype, tmp2R); + MALLOC(dtype, tmp2I); + + for (jc = 0; jc < j_ctr; jc++) { + for (ic = 0; ic < i_ctr; ic++) { + a_bra_cart2spinor_sf(tmp1R, tmp1I, NULL, NULL, NULL, gctr, nfj, i_kp, i_l); + a_ket_cart2spinor(tmp2R, tmp2I, tmp1R, tmp1I, di, j_kp, j_l); + zcopy_ij(opij+ofj*jc+di*ic, tmp2R, tmp2I, ni, nj, di, dj); + gctr += nf; + } } +} + +void c2s_sf_1ei(dtype *opij, dtype *gctr, FINT *dims, + CINTEnvVars *envs, dtype *cache) { + FINT *shls = envs->shls; + FINT *bas = envs->bas; + FINT i_sh = shls[0]; + FINT j_sh = shls[1]; + FINT i_l = envs->i_l; + FINT j_l = envs->j_l; + FINT i_kp = bas(KAPPA_OF, i_sh); + FINT j_kp = bas(KAPPA_OF, j_sh); + FINT i_ctr = envs->x_ctr[0]; + FINT j_ctr = envs->x_ctr[1]; + FINT di = _len_spinor(i_kp, i_l); + FINT dj = _len_spinor(j_kp, j_l); + FINT ni = dims[0]; + FINT nj = dims[1]; + FINT ofj = ni * dj; + FINT nfj = envs->nfj; + FINT nf2j = nfj + nfj; + FINT nf = envs->nf; + FINT ic, jc; + /*dtype *tmp1R, *tmp1I, *tmp2R, *tmp2I; + MALLOC_INSTACK(tmp1R, di*nf2j); + MALLOC_INSTACK(tmp1I, di*nf2j); + MALLOC_INSTACK(tmp2R, di*dj); + MALLOC_INSTACK(tmp2I, di*dj);*/ + MALLOC(dtype, tmp1R); + MALLOC(dtype, tmp1I); + MALLOC(dtype, tmp2R); + MALLOC(dtype, tmp2I); + + for (jc = 0; jc < j_ctr; jc++) { + for (ic = 0; ic < i_ctr; ic++) { + a_bra_cart2spinor_sf(tmp1R, tmp1I, NULL, NULL, NULL, gctr, nfj, i_kp, i_l); + a_iket_cart2spinor(tmp2R, tmp2I, tmp1R, tmp1I, di, j_kp, j_l); + zcopy_ij(opij+ofj*jc+di*ic, tmp2R, tmp2I, ni, nj, di, dj); + gctr += nf; + } } +} + + +void c2s_si_1e(dtype *opij, dtype *gctr, FINT *dims, + CINTEnvVars *envs, dtype *cache) +{ + //return; + FINT *shls = envs->shls; + FINT *bas = envs->bas; + FINT i_sh = shls[0]; + FINT j_sh = shls[1]; + FINT i_l = envs->i_l; + FINT j_l = envs->j_l; + FINT i_kp = bas(KAPPA_OF, i_sh); + FINT j_kp = bas(KAPPA_OF, j_sh); + FINT i_ctr = envs->x_ctr[0]; + FINT j_ctr = envs->x_ctr[1]; + FINT di = _len_spinor(i_kp, i_l); + FINT dj = _len_spinor(j_kp, j_l); + FINT ni = dims[0]; + FINT nj = dims[1]; + FINT ofj = ni * dj; + FINT nfi = envs->nfi; + FINT nfj = envs->nfj; + FINT nf2i = nfi + nfi; + FINT nf2j = nfj + nfj; + FINT nf = envs->nf; + FINT ic, jc; + dtype *gc_x = gctr; + dtype *gc_y = gc_x + nf * i_ctr * j_ctr; + dtype *gc_z = gc_y + nf * i_ctr * j_ctr; + dtype *gc_1 = gc_z + nf * i_ctr * j_ctr; + /*dtype *tmp1R, *tmp1I, *tmp2R, *tmp2I; + MALLOC_INSTACK(tmp1R, di*nf2j); + MALLOC_INSTACK(tmp1I, di*nf2j); + MALLOC_INSTACK(tmp2R, di*dj); + MALLOC_INSTACK(tmp2I, di*dj);*/ + MALLOC(dtype, tmp1R); + MALLOC(dtype, tmp1I); + MALLOC(dtype, tmp2R); + MALLOC(dtype, tmp2I); + + for (jc = 0; jc < j_ctr; jc++) { + for (ic = 0; ic < i_ctr; ic++) { + a_bra_cart2spinor_si(tmp1R, tmp1I, gc_x, gc_y, gc_z, gc_1, nfj, i_kp, i_l); + a_ket_cart2spinor(tmp2R, tmp2I, tmp1R, tmp1I, di, j_kp, j_l); + zcopy_ij(opij+ofj*jc+di*ic, tmp2R, tmp2I, ni, nj, di, dj); + + gc_x += nf; + gc_y += nf; + gc_z += nf; + gc_1 += nf; + } } +} +void c2s_si_1ei(dtype *opij, dtype *gctr, FINT *dims, + CINTEnvVars *envs, dtype *cache) +{ + FINT *shls = envs->shls; + FINT *bas = envs->bas; + FINT i_sh = shls[0]; + FINT j_sh = shls[1]; + FINT i_l = envs->i_l; + FINT j_l = envs->j_l; + FINT i_kp = bas(KAPPA_OF, i_sh); + FINT j_kp = bas(KAPPA_OF, j_sh); + FINT i_ctr = envs->x_ctr[0]; + FINT j_ctr = envs->x_ctr[1]; + FINT di = _len_spinor(i_kp, i_l); + FINT dj = _len_spinor(j_kp, j_l); + FINT ni = dims[0]; + FINT nj = dims[1]; + FINT ofj = ni * dj; + FINT nfi = envs->nfi; + FINT nfj = envs->nfj; + FINT nf2i = nfi + nfi; + FINT nf2j = nfj + nfj; + FINT nf = envs->nf; + FINT ic, jc; + dtype *gc_x = gctr; + dtype *gc_y = gc_x + nf * i_ctr * j_ctr; + dtype *gc_z = gc_y + nf * i_ctr * j_ctr; + dtype *gc_1 = gc_z + nf * i_ctr * j_ctr; + /*dtype *tmp1R, *tmp1I, *tmp2R, *tmp2I; + return; + MALLOC_INSTACK(tmp1R, di*nf2j); + MALLOC_INSTACK(tmp1I, di*nf2j); + MALLOC_INSTACK(tmp2R, di*dj); + MALLOC_INSTACK(tmp2I, di*dj);*/ + MALLOC(dtype, tmp1R); + MALLOC(dtype, tmp1I); + MALLOC(dtype, tmp2R); + MALLOC(dtype, tmp2I); + + for (jc = 0; jc < j_ctr; jc++) { + for (ic = 0; ic < i_ctr; ic++) { + a_bra_cart2spinor_si(tmp1R, tmp1I, gc_x, gc_y, gc_z, gc_1, nfj, i_kp, i_l); + a_iket_cart2spinor(tmp2R, tmp2I, tmp1R, tmp1I, di, j_kp, j_l); + zcopy_ij(opij+ofj*jc+di*ic, tmp2R, tmp2I, ni, nj, di, dj); + + gc_x += nf; + gc_y += nf; + gc_z += nf; + gc_1 += nf; + } } +} + +void c2s_sph_1e_grids(dtype *out, dtype *gctr, FINT *dims, + CINTEnvVars *envs, dtype *cache) +{ + FINT ngrids = envs->ngrids; + FINT i_l = envs->i_l; + FINT j_l = envs->j_l; + FINT i_ctr = envs->x_ctr[0]; + FINT j_ctr = envs->x_ctr[1]; + FINT di = i_l * 2 + 1; + FINT dj = j_l * 2 + 1; + FINT ni = dims[0]; + FINT nj = dims[1]; + size_t Ng = dims[2]; + FINT ofj = ni * dj; + FINT nfi = envs->nfi; + FINT nf = envs->nf; + FINT ic, jc, grids_offset; + FINT bgrids, bgrids_di, bgrids_nfi; + FINT buflen = GRID_BLKSIZE * nfi * dj; + /*dtype *buf1, *buf2; + //return; + MALLOC_ALIGN8_INSTACK(buf1, buflen); + MALLOC_ALIGN8_INSTACK(buf2, buflen);*/ + MALLOC(dtype, buf1); + MALLOC(dtype, buf2); + dtype *pij; + dtype *tmp1; + + for (grids_offset = 0; grids_offset < ngrids; grids_offset += GRID_BLKSIZE) { + bgrids = MIN(ngrids - grids_offset, GRID_BLKSIZE); + bgrids_di = bgrids * di; + bgrids_nfi = bgrids * nfi; + for (jc = 0; jc < j_ctr; jc++) { + for (ic = 0; ic < i_ctr; ic++) { + tmp1 = (c2s_ket_sph[j_l])(buf1, gctr, bgrids_nfi, bgrids_nfi, j_l); + tmp1 = sph2e_inner(buf2, tmp1, i_l, bgrids, dj, bgrids_di, bgrids_nfi); + pij = out + Ng * (ofj * jc + di * ic) + grids_offset; + dcopy_grids_ij(pij, tmp1, Ng, ni, nj, bgrids, di, dj); + gctr += bgrids * nf; + } } + } +} + +void c2s_cart_1e_grids(dtype *out, dtype *gctr, FINT *dims, + CINTEnvVars *envs, dtype *cache) +{ + FINT ngrids = envs->ngrids; + FINT i_ctr = envs->x_ctr[0]; + FINT j_ctr = envs->x_ctr[1]; + FINT ni = dims[0]; + FINT nj = dims[1]; + size_t Ng = dims[2]; + FINT nfi = envs->nfi; + FINT nfj = envs->nfj; + FINT nf = envs->nf; + FINT ofj = ni * nfj; + FINT ic, jc, grids_offset; + FINT bgrids; + dtype *pij; + + for (grids_offset = 0; grids_offset < ngrids; grids_offset += GRID_BLKSIZE) { + bgrids = MIN(ngrids - grids_offset, GRID_BLKSIZE); + for (jc = 0; jc < j_ctr; jc++) { + for (ic = 0; ic < i_ctr; ic++) { + pij = out + Ng * (ofj * jc + nfi * ic) + grids_offset; + dcopy_grids_ij(pij, gctr, Ng, ni, nj, bgrids, nfi, nfj); + gctr += bgrids * nf; + } } + } +} + + +void c2s_sf_1e_grids(dtype *out, dtype *gctr, FINT *dims, + CINTEnvVars *envs, dtype *cache) +{ + FINT ngrids = envs->ngrids; + FINT *shls = envs->shls; + FINT *bas = envs->bas; + FINT i_sh = shls[0]; + FINT j_sh = shls[1]; + FINT i_l = envs->i_l; + FINT j_l = envs->j_l; + FINT i_kp = bas(KAPPA_OF, i_sh); + FINT j_kp = bas(KAPPA_OF, j_sh); + FINT i_ctr = envs->x_ctr[0]; + FINT j_ctr = envs->x_ctr[1]; + FINT di = _len_spinor(i_kp, i_l); + FINT dj = _len_spinor(j_kp, j_l); + FINT ni = dims[0]; + FINT nj = dims[1]; + size_t Ng = dims[2]; + FINT ofj = ni * dj; + FINT nfi = envs->nfi; + FINT nfj = envs->nfj; + FINT nf2j = nfj + nfj; + FINT nf = envs->nf; + FINT ic, jc, grids_offset; + FINT bgrids, bgrids_di; + FINT buflen = GRID_BLKSIZE * di * nf2j; + /*dtype *tmp1R, *tmp1I, *tmp2R, *tmp2I; + return; + MALLOC_ALIGN8_INSTACK(tmp1R, buflen); + MALLOC_ALIGN8_INSTACK(tmp1I, buflen); + MALLOC_ALIGN8_INSTACK(tmp2R, buflen); + MALLOC_ALIGN8_INSTACK(tmp2I, buflen);*/ + MALLOC(dtype, tmp1R); + MALLOC(dtype, tmp1I); + MALLOC(dtype, tmp2R); + MALLOC(dtype, tmp2I); + dtype *pij; + + for (grids_offset = 0; grids_offset < ngrids; grids_offset += GRID_BLKSIZE) { + bgrids = MIN(ngrids - grids_offset, GRID_BLKSIZE); + bgrids_di = bgrids * di; + for (jc = 0; jc < j_ctr; jc++) { + for (ic = 0; ic < i_ctr; ic++) { + a_bra1_cart2spinor_sf(tmp1R, tmp1I, NULL, NULL, NULL, gctr, bgrids, nfj, i_kp, i_l); + a_ket_cart2spinor(tmp2R, tmp2I, tmp1R, tmp1I, bgrids_di, j_kp, j_l); + pij = out + Ng * (ofj * jc + di * ic) + grids_offset; + zcopy_grids_ij(pij, tmp2R, tmp2I, Ng, ni, nj, bgrids, di, dj); + gctr += bgrids * nf; + } } + } +} +void c2s_sf_1e_gridsi(dtype *out, dtype *gctr, FINT *dims, + CINTEnvVars *envs, dtype *cache) +{ + FINT ngrids = envs->ngrids; + FINT *shls = envs->shls; + FINT *bas = envs->bas; + FINT i_sh = shls[0]; + FINT j_sh = shls[1]; + FINT i_l = envs->i_l; + FINT j_l = envs->j_l; + FINT i_kp = bas(KAPPA_OF, i_sh); + FINT j_kp = bas(KAPPA_OF, j_sh); + FINT i_ctr = envs->x_ctr[0]; + FINT j_ctr = envs->x_ctr[1]; + FINT di = _len_spinor(i_kp, i_l); + FINT dj = _len_spinor(j_kp, j_l); + FINT ni = dims[0]; + FINT nj = dims[1]; + size_t Ng = dims[2]; + FINT ofj = ni * dj; + FINT nfi = envs->nfi; + FINT nfj = envs->nfj; + FINT nf2j = nfj + nfj; + FINT nf = envs->nf; + FINT ic, jc, grids_offset; + FINT bgrids, bgrids_di; + FINT buflen = GRID_BLKSIZE * di * nf2j; + /*dtype *tmp1R, *tmp1I, *tmp2R, *tmp2I; + return; + MALLOC_ALIGN8_INSTACK(tmp1R, buflen); + MALLOC_ALIGN8_INSTACK(tmp1I, buflen); + MALLOC_ALIGN8_INSTACK(tmp2R, buflen); + MALLOC_ALIGN8_INSTACK(tmp2I, buflen);*/ + MALLOC(dtype, tmp1R); + MALLOC(dtype, tmp1I); + MALLOC(dtype, tmp2R); + MALLOC(dtype, tmp2I); + dtype *pij; + + for (grids_offset = 0; grids_offset < ngrids; grids_offset += GRID_BLKSIZE) { + bgrids = MIN(ngrids - grids_offset, GRID_BLKSIZE); + bgrids_di = bgrids * di; + for (jc = 0; jc < j_ctr; jc++) { + for (ic = 0; ic < i_ctr; ic++) { + a_bra1_cart2spinor_sf(tmp1R, tmp1I, NULL, NULL, NULL, gctr, bgrids, nfj, i_kp, i_l); + a_iket_cart2spinor(tmp2R, tmp2I, tmp1R, tmp1I, bgrids_di, j_kp, j_l); + pij = out + Ng * (ofj * jc + di * ic) + grids_offset; + zcopy_grids_ij(pij, tmp2R, tmp2I, Ng, ni, nj, bgrids, di, dj); + gctr += bgrids * nf; + } } + } +} +void c2s_si_1e_grids(dtype *out, dtype *gctr, FINT *dims, + CINTEnvVars *envs, dtype *cache) +{ + FINT ngrids = envs->ngrids; + FINT *shls = envs->shls; + FINT *bas = envs->bas; + FINT i_sh = shls[0]; + FINT j_sh = shls[1]; + FINT i_l = envs->i_l; + FINT j_l = envs->j_l; + FINT i_kp = bas(KAPPA_OF, i_sh); + FINT j_kp = bas(KAPPA_OF, j_sh); + FINT i_ctr = envs->x_ctr[0]; + FINT j_ctr = envs->x_ctr[1]; + FINT di = _len_spinor(i_kp, i_l); + FINT dj = _len_spinor(j_kp, j_l); + FINT ni = dims[0]; + FINT nj = dims[1]; + size_t Ng = dims[2]; + FINT ofj = ni * dj; + FINT nfi = envs->nfi; + FINT nfj = envs->nfj; + FINT nf2i = nfi + nfi; + FINT nf2j = nfj + nfj; + FINT nf = envs->nf; + FINT ic, jc, grids_offset; + FINT bgrids, bgrids_di, bgrids_nf; + dtype *gc_x = gctr; + dtype *gc_y = gc_x + ngrids * nf * i_ctr * j_ctr; + dtype *gc_z = gc_y + ngrids * nf * i_ctr * j_ctr; + dtype *gc_1 = gc_z + ngrids * nf * i_ctr * j_ctr; + FINT buflen = GRID_BLKSIZE * di * nf2j; + /*dtype *tmp1R, *tmp1I, *tmp2R, *tmp2I; + return; + MALLOC_ALIGN8_INSTACK(tmp1R, buflen); + MALLOC_ALIGN8_INSTACK(tmp1I, buflen); + MALLOC_ALIGN8_INSTACK(tmp2R, buflen); + MALLOC_ALIGN8_INSTACK(tmp2I, buflen);*/ + MALLOC(dtype, tmp1R); + MALLOC(dtype, tmp1I); + MALLOC(dtype, tmp2R); + MALLOC(dtype, tmp2I); + dtype *pij; + + for (grids_offset = 0; grids_offset < ngrids; grids_offset += GRID_BLKSIZE) { + bgrids = MIN(ngrids - grids_offset, GRID_BLKSIZE); + bgrids_di = bgrids * di; + bgrids_nf = bgrids * nf; + for (jc = 0; jc < j_ctr; jc++) { + for (ic = 0; ic < i_ctr; ic++) { + a_bra1_cart2spinor_si(tmp1R, tmp1I, gc_x, gc_y, gc_z, gc_1, bgrids, nfj, i_kp, i_l); + a_ket_cart2spinor(tmp2R, tmp2I, tmp1R, tmp1I, bgrids_di, j_kp, j_l); + pij = out + Ng * (ofj * jc + di * ic) + grids_offset; + zcopy_grids_ij(pij, tmp2R, tmp2I, Ng, ni, nj, bgrids, di, dj); + gc_x += bgrids_nf; + gc_y += bgrids_nf; + gc_z += bgrids_nf; + gc_1 += bgrids_nf; + } } + } +} +void c2s_si_1e_gridsi(dtype *out, dtype *gctr, FINT *dims, + CINTEnvVars *envs, dtype *cache) +{ + FINT ngrids = envs->ngrids; + FINT *shls = envs->shls; + FINT *bas = envs->bas; + FINT i_sh = shls[0]; + FINT j_sh = shls[1]; + FINT i_l = envs->i_l; + FINT j_l = envs->j_l; + FINT i_kp = bas(KAPPA_OF, i_sh); + FINT j_kp = bas(KAPPA_OF, j_sh); + FINT i_ctr = envs->x_ctr[0]; + FINT j_ctr = envs->x_ctr[1]; + FINT di = _len_spinor(i_kp, i_l); + FINT dj = _len_spinor(j_kp, j_l); + FINT ni = dims[0]; + FINT nj = dims[1]; + size_t Ng = dims[2]; + FINT ofj = ni * dj; + FINT nfi = envs->nfi; + FINT nfj = envs->nfj; + FINT nf2i = nfi + nfi; + FINT nf2j = nfj + nfj; + FINT nf = envs->nf; + FINT ic, jc, grids_offset; + FINT bgrids, bgrids_di, bgrids_nf; + dtype *gc_x = gctr; + dtype *gc_y = gc_x + ngrids * nf * i_ctr * j_ctr; + dtype *gc_z = gc_y + ngrids * nf * i_ctr * j_ctr; + dtype *gc_1 = gc_z + ngrids * nf * i_ctr * j_ctr; + FINT buflen = GRID_BLKSIZE * di * nf2j; + /*dtype *tmp1R, *tmp1I, *tmp2R, *tmp2I; + return; + MALLOC_ALIGN8_INSTACK(tmp1R, buflen); + MALLOC_ALIGN8_INSTACK(tmp1I, buflen); + MALLOC_ALIGN8_INSTACK(tmp2R, buflen); + MALLOC_ALIGN8_INSTACK(tmp2I, buflen);*/ + MALLOC(dtype, tmp1R); + MALLOC(dtype, tmp1I); + MALLOC(dtype, tmp2R); + MALLOC(dtype, tmp2I); + dtype *pij; + + for (grids_offset = 0; grids_offset < ngrids; grids_offset += GRID_BLKSIZE) { + bgrids = MIN(ngrids - grids_offset, GRID_BLKSIZE); + bgrids_di = bgrids * di; + bgrids_nf = bgrids * nf; + for (jc = 0; jc < j_ctr; jc++) { + for (ic = 0; ic < i_ctr; ic++) { + a_bra1_cart2spinor_si(tmp1R, tmp1I, gc_x, gc_y, gc_z, gc_1, bgrids, nfj, i_kp, i_l); + a_iket_cart2spinor(tmp2R, tmp2I, tmp1R, tmp1I, bgrids_di, j_kp, j_l); + pij = out + Ng * (ofj * jc + di * ic) + grids_offset; + zcopy_grids_ij(pij, tmp2R, tmp2I, Ng, ni, nj, bgrids, di, dj); + gc_x += bgrids_nf; + gc_y += bgrids_nf; + gc_z += bgrids_nf; + gc_1 += bgrids_nf; + } } + } +} + + +void c2s_sph_2e1(dtype *out, dtype *gctr, FINT *dims, + CINTEnvVars *envs, dtype *cache) +{ + FINT i_l = envs->i_l; + FINT j_l = envs->j_l; + FINT k_l = envs->k_l; + FINT l_l = envs->l_l; + FINT i_ctr = envs->x_ctr[0]; + FINT j_ctr = envs->x_ctr[1]; + FINT k_ctr = envs->x_ctr[2]; + FINT l_ctr = envs->x_ctr[3]; + FINT di = i_l * 2 + 1; + FINT dj = j_l * 2 + 1; + FINT dk = k_l * 2 + 1; + FINT dl = l_l * 2 + 1; + FINT ni = dims[0]; + FINT nj = dims[1]; + FINT nk = dims[2]; + FINT nl = dims[3]; + FINT nfi = envs->nfi; + FINT nfk = envs->nfk; + FINT nfl = envs->nfl; + FINT nfik = nfi * nfk; + FINT nfikl = nfik * nfl; + FINT dlj = dl * dj; + FINT nf = envs->nf; + FINT ofj = ni * dj; + FINT ofk = ni * nj * dk; + FINT ofl = ni * nj * nk * dl; + FINT ic, jc, kc, lc; + FINT buflen = nfikl*dj; + //dtype *buf1; + //MALLOC_INSTACK(buf1, buflen*4); + MALLOC(dtype, buf1); + dtype *buf2 = buf1 + buflen; + dtype *buf3 = buf2 + buflen; + dtype *buf4 = buf3 + buflen; + dtype *pout, *tmp1; + + for (lc = 0; lc < l_ctr; lc++) { + for (kc = 0; kc < k_ctr; kc++) { + for (jc = 0; jc < j_ctr; jc++) { + for (ic = 0; ic < i_ctr; ic++) { + tmp1 = (c2s_ket_sph[j_l])(buf1, gctr, nfikl, nfikl, j_l); + tmp1 = sph2e_inner(buf2, tmp1, l_l, nfik, dj, nfik*dl, nfikl); + tmp1 = sph2e_inner(buf3, tmp1, k_l, nfi, dlj, nfi*dk, nfik); + + tmp1 = (c2s_bra_sph[i_l])(buf4, dk*dlj, tmp1, i_l); + + pout = out + ofl * lc + ofk * kc + ofj * jc + di * ic; + dcopy_iklj(pout, tmp1, ni, nj, nk, nl, di, dj, dk, dl); + gctr += nf; + } } } } +} + + +void c2s_sf_2e1(dtype *opij, dtype *gctr, FINT *dims, + CINTEnvVars *envs, dtype *cache) +{ + FINT *shls = envs->shls; + FINT *bas = envs->bas; + FINT i_sh = shls[0]; + FINT j_sh = shls[1]; + FINT i_l = envs->i_l; + FINT j_l = envs->j_l; + FINT i_kp = bas(KAPPA_OF, i_sh); + FINT j_kp = bas(KAPPA_OF, j_sh); + FINT i_ctr = envs->x_ctr[0]; + FINT j_ctr = envs->x_ctr[1]; + FINT k_ctr = envs->x_ctr[2]; + FINT l_ctr = envs->x_ctr[3]; + FINT di = _len_spinor(i_kp, i_l); + FINT dj = _len_spinor(j_kp, j_l); + FINT nfj = envs->nfj; + FINT nfk = envs->nfk; + FINT nfl = envs->nfl; + FINT nf2j = nfj + nfj; + FINT nf = envs->nf; + FINT no = di * nfk * nfl * dj; + FINT d_i = di * nfk * nfl; + FINT d_j = nfk * nfl * nfj; + FINT i; + FINT buflen = di * nfk * nfl * nf2j; + /*dtype *tmp1R, *tmp1I; + return; + MALLOC_INSTACK(tmp1R, buflen); + MALLOC_INSTACK(tmp1I, buflen);*/ + MALLOC(dtype, tmp1R); + MALLOC(dtype, tmp1I); + + for (i = 0; i < i_ctr * j_ctr * k_ctr * l_ctr; i++) { + a_bra_cart2spinor_sf(tmp1R, tmp1I, NULL, NULL, NULL, gctr, d_j, i_kp, i_l); + a_ket_cart2spinor(opij, opij+no, tmp1R, tmp1I, d_i, j_kp, j_l); + gctr += nf; + opij += no * OF_CMPLX; + } +} + +void c2s_sf_2e1i(dtype *opij, dtype *gctr, FINT *dims, + CINTEnvVars *envs, dtype *cache) +{ + FINT *shls = envs->shls; + FINT *bas = envs->bas; + FINT i_sh = shls[0]; + FINT j_sh = shls[1]; + FINT i_l = envs->i_l; + FINT j_l = envs->j_l; + FINT i_kp = bas(KAPPA_OF, i_sh); + FINT j_kp = bas(KAPPA_OF, j_sh); + FINT i_ctr = envs->x_ctr[0]; + FINT j_ctr = envs->x_ctr[1]; + FINT k_ctr = envs->x_ctr[2]; + FINT l_ctr = envs->x_ctr[3]; + FINT di = _len_spinor(i_kp, i_l); + FINT dj = _len_spinor(j_kp, j_l); + FINT nfj = envs->nfj; + FINT nfk = envs->nfk; + FINT nfl = envs->nfl; + FINT nf2j = nfj + nfj; + FINT nf = envs->nf; + FINT no = di * nfk * nfl * dj; + FINT d_i = di * nfk * nfl; + FINT d_j = nfk * nfl * nfj; + FINT i; + FINT len1 = di * nfk * nfl * nf2j; + /*dtype *tmp1R, *tmp1I; + return; + MALLOC_INSTACK(tmp1R, len1); + MALLOC_INSTACK(tmp1I, len1);*/ + MALLOC(dtype, tmp1R); + MALLOC(dtype, tmp1I); + + for (i = 0; i < i_ctr * j_ctr * k_ctr * l_ctr; i++) { + a_bra_cart2spinor_sf(tmp1R, tmp1I, NULL, NULL, NULL, gctr, d_j, i_kp, i_l); + a_iket_cart2spinor(opij, opij+no, tmp1R, tmp1I, d_i, j_kp, j_l); + gctr += nf; + opij += no * OF_CMPLX; + } +} + + +void c2s_sf_2e2(dtype *fijkl, dtype *opij, FINT *dims, + CINTEnvVars *envs, dtype *cache) +{ + FINT *shls = envs->shls; + FINT *bas = envs->bas; + FINT i_sh = shls[0]; + FINT j_sh = shls[1]; + FINT k_sh = shls[2]; + FINT l_sh = shls[3]; + FINT i_l = envs->i_l; + FINT j_l = envs->j_l; + FINT k_l = envs->k_l; + FINT l_l = envs->l_l; + FINT i_kp = bas(KAPPA_OF, i_sh); + FINT j_kp = bas(KAPPA_OF, j_sh); + FINT k_kp = bas(KAPPA_OF, k_sh); + FINT l_kp = bas(KAPPA_OF, l_sh); + FINT i_ctr = envs->x_ctr[0]; + FINT j_ctr = envs->x_ctr[1]; + FINT k_ctr = envs->x_ctr[2]; + FINT l_ctr = envs->x_ctr[3]; + FINT di = _len_spinor(i_kp, i_l); + FINT dj = _len_spinor(j_kp, j_l); + FINT dk = _len_spinor(k_kp, k_l); + FINT dl = _len_spinor(l_kp, l_l); + FINT ni = dims[0]; + FINT nj = dims[1]; + FINT nk = dims[2]; + FINT nl = dims[3]; + FINT nfk = envs->nfk; + FINT nfl = envs->nfl; + FINT nf2k = nfk + nfk; + FINT nf2l = nfl + nfl; + FINT nop = di * nfk * nfl * dj; + FINT ofj = ni * dj; + FINT ofk = ni * nj * dk; + FINT ofl = ni * nj * nk * dl; + FINT ic, jc, kc, lc; + FINT len1 = di * dk * nf2l * dj; + FINT len2 = di * dk * dl * dj; + /*dtype *tmp1R, *tmp1I, *tmp2R, *tmp2I; + return; + MALLOC_INSTACK(tmp1R, len1); + MALLOC_INSTACK(tmp1I, len1); + MALLOC_INSTACK(tmp2R, len2); + MALLOC_INSTACK(tmp2I, len2);*/ + MALLOC(dtype, tmp1R); + MALLOC(dtype, tmp1I); + MALLOC(dtype, tmp2R); + MALLOC(dtype, tmp2I); + dtype *pfijkl; + + for (lc = 0; lc < l_ctr; lc++) { + for (kc = 0; kc < k_ctr; kc++) { + for (jc = 0; jc < j_ctr; jc++) { + for (ic = 0; ic < i_ctr; ic++) { + a_bra1_cart2spinor_zf(tmp1R, tmp1I, NULL, NULL, NULL, opij, di, nfl*dj, k_kp, k_l); + a_ket1_cart2spinor(tmp2R, tmp2I, tmp1R, tmp1I, di*dk, dj, l_kp, l_l); + pfijkl = fijkl + (ofl * lc + ofk * kc + ofj * jc + di * ic); + zcopy_iklj(pfijkl, tmp2R, tmp2I, ni, nj, nk, nl, di, dj, dk, dl); + opij += nop * OF_CMPLX; + } } } } +} +void c2s_sf_2e2i(dtype *fijkl, dtype *opij, FINT *dims, + CINTEnvVars *envs, dtype *cache) +{ + FINT *shls = envs->shls; + FINT *bas = envs->bas; + FINT i_sh = shls[0]; + FINT j_sh = shls[1]; + FINT k_sh = shls[2]; + FINT l_sh = shls[3]; + FINT i_l = envs->i_l; + FINT j_l = envs->j_l; + FINT k_l = envs->k_l; + FINT l_l = envs->l_l; + FINT i_kp = bas(KAPPA_OF, i_sh); + FINT j_kp = bas(KAPPA_OF, j_sh); + FINT k_kp = bas(KAPPA_OF, k_sh); + FINT l_kp = bas(KAPPA_OF, l_sh); + FINT i_ctr = envs->x_ctr[0]; + FINT j_ctr = envs->x_ctr[1]; + FINT k_ctr = envs->x_ctr[2]; + FINT l_ctr = envs->x_ctr[3]; + FINT di = _len_spinor(i_kp, i_l); + FINT dj = _len_spinor(j_kp, j_l); + FINT dk = _len_spinor(k_kp, k_l); + FINT dl = _len_spinor(l_kp, l_l); + FINT ni = dims[0]; + FINT nj = dims[1]; + FINT nk = dims[2]; + FINT nl = dims[3]; + FINT nfk = envs->nfk; + FINT nfl = envs->nfl; + FINT nf2k = nfk + nfk; + FINT nf2l = nfl + nfl; + FINT nop = di * nfk * nfl * dj; + FINT ofj = ni * dj; + FINT ofk = ni * nj * dk; + FINT ofl = ni * nj * nk * dl; + FINT ic, jc, kc, lc; + FINT len2 = di * dk * dl * dj; + FINT len1 = di * dk * nf2l * dj; + /*dtype *tmp1R, *tmp1I, *tmp2R, *tmp2I; + return; + MALLOC_INSTACK(tmp1R, len1); + MALLOC_INSTACK(tmp1I, len1); + MALLOC_INSTACK(tmp2R, len2); + MALLOC_INSTACK(tmp2I, len2);*/ + MALLOC(dtype, tmp1R); + MALLOC(dtype, tmp1I); + MALLOC(dtype, tmp2R); + MALLOC(dtype, tmp2I); + dtype *pfijkl; + + for (lc = 0; lc < l_ctr; lc++) { + for (kc = 0; kc < k_ctr; kc++) { + for (jc = 0; jc < j_ctr; jc++) { + for (ic = 0; ic < i_ctr; ic++) { + a_bra1_cart2spinor_zf(tmp1R, tmp1I, NULL, NULL, NULL, opij, di, nfl*dj, k_kp, k_l); + a_iket1_cart2spinor(tmp2R, tmp2I, tmp1R, tmp1I, di*dk, dj, l_kp, l_l); + pfijkl = fijkl + (ofl * lc + ofk * kc + ofj * jc + di * ic); + zcopy_iklj(pfijkl, tmp2R, tmp2I, ni, nj, nk, nl, di, dj, dk, dl); + opij += nop * OF_CMPLX; + } } } } +} + + +void c2s_si_2e1(dtype *opij, dtype *gctr, FINT *dims, + CINTEnvVars *envs, dtype *cache) +{ + FINT *shls = envs->shls; + FINT *bas = envs->bas; + FINT i_sh = shls[0]; + FINT j_sh = shls[1]; + FINT i_l = envs->i_l; + FINT j_l = envs->j_l; + FINT i_kp = bas(KAPPA_OF, i_sh); + FINT j_kp = bas(KAPPA_OF, j_sh); + FINT i_ctr = envs->x_ctr[0]; + FINT j_ctr = envs->x_ctr[1]; + FINT k_ctr = envs->x_ctr[2]; + FINT l_ctr = envs->x_ctr[3]; + FINT di = _len_spinor(i_kp, i_l); + FINT dj = _len_spinor(j_kp, j_l); + FINT nfi = envs->nfi; + FINT nfj = envs->nfj; + FINT nfk = envs->nfk; + FINT nfl = envs->nfl; + FINT nf2i = nfi + nfi; + FINT nf2j = nfj + nfj; + FINT nf = envs->nf; + FINT no = di * nfk * nfl * dj; + FINT d_i = di * nfk * nfl; + FINT d_j = nfk * nfl * nfj; + FINT i; + dtype *gc_x = gctr; + dtype *gc_y = gc_x + nf * i_ctr * j_ctr * k_ctr * l_ctr; + dtype *gc_z = gc_y + nf * i_ctr * j_ctr * k_ctr * l_ctr; + dtype *gc_1 = gc_z + nf * i_ctr * j_ctr * k_ctr * l_ctr; + FINT len1 = di * nfk * nfl * nf2j; + /*dtype *tmp1R, *tmp1I; + return; + MALLOC_INSTACK(tmp1R, len1); + MALLOC_INSTACK(tmp1I, len1);*/ + MALLOC(dtype, tmp1R); + MALLOC(dtype, tmp1I); + + for (i = 0; i < i_ctr * j_ctr * k_ctr * l_ctr; i++) { + a_bra_cart2spinor_si(tmp1R, tmp1I, gc_x, gc_y, gc_z, gc_1, d_j, i_kp, i_l); + a_ket_cart2spinor(opij, opij+no, tmp1R, tmp1I, d_i, j_kp, j_l); + gc_x += nf; + gc_y += nf; + gc_z += nf; + gc_1 += nf; + opij += no * OF_CMPLX; + } +} +void c2s_si_2e1i(dtype *opij, dtype *gctr, FINT *dims, + CINTEnvVars *envs, dtype *cache) +{ + FINT *shls = envs->shls; + FINT *bas = envs->bas; + FINT i_sh = shls[0]; + FINT j_sh = shls[1]; + FINT i_l = envs->i_l; + FINT j_l = envs->j_l; + FINT i_kp = bas(KAPPA_OF, i_sh); + FINT j_kp = bas(KAPPA_OF, j_sh); + FINT i_ctr = envs->x_ctr[0]; + FINT j_ctr = envs->x_ctr[1]; + FINT k_ctr = envs->x_ctr[2]; + FINT l_ctr = envs->x_ctr[3]; + FINT di = _len_spinor(i_kp, i_l); + FINT dj = _len_spinor(j_kp, j_l); + FINT nfi = envs->nfi; + FINT nfj = envs->nfj; + FINT nfk = envs->nfk; + FINT nfl = envs->nfl; + FINT nf2i = nfi + nfi; + FINT nf2j = nfj + nfj; + FINT nf = envs->nf; + FINT no = di * nfk * nfl * dj; + FINT d_i = di * nfk * nfl; + FINT d_j = nfk * nfl * nfj; + FINT i; + dtype *gc_x = gctr; + dtype *gc_y = gc_x + nf * i_ctr * j_ctr * k_ctr * l_ctr; + dtype *gc_z = gc_y + nf * i_ctr * j_ctr * k_ctr * l_ctr; + dtype *gc_1 = gc_z + nf * i_ctr * j_ctr * k_ctr * l_ctr; + FINT len1 = di * nfk * nfl * nf2j; + /*dtype *tmp1R, *tmp1I; + return; + + MALLOC_INSTACK(tmp1R, len1); + MALLOC_INSTACK(tmp1I, len1);*/ + MALLOC(dtype, tmp1R); + MALLOC(dtype, tmp1I); + + for (i = 0; i < i_ctr * j_ctr * k_ctr * l_ctr; i++) { + a_bra_cart2spinor_si(tmp1R, tmp1I, gc_x, gc_y, gc_z, gc_1, d_j, i_kp, i_l); + a_iket_cart2spinor(opij, opij+no, tmp1R, tmp1I, d_i, j_kp, j_l); + gc_x += nf; + gc_y += nf; + gc_z += nf; + gc_1 += nf; + opij += no * OF_CMPLX; + } +} + +/**/ +void c2s_si_2e2(dtype *fijkl, dtype *opij, FINT *dims, + CINTEnvVars *envs, dtype *cache) +{ + FINT *shls = envs->shls; + FINT *bas = envs->bas; + FINT i_sh = shls[0]; + FINT j_sh = shls[1]; + FINT k_sh = shls[2]; + FINT l_sh = shls[3]; + FINT i_l = envs->i_l; + FINT j_l = envs->j_l; + FINT k_l = envs->k_l; + FINT l_l = envs->l_l; + FINT i_kp = bas(KAPPA_OF, i_sh); + FINT j_kp = bas(KAPPA_OF, j_sh); + FINT k_kp = bas(KAPPA_OF, k_sh); + FINT l_kp = bas(KAPPA_OF, l_sh); + FINT i_ctr = envs->x_ctr[0]; + FINT j_ctr = envs->x_ctr[1]; + FINT k_ctr = envs->x_ctr[2]; + FINT l_ctr = envs->x_ctr[3]; + FINT di = _len_spinor(i_kp, i_l); + FINT dj = _len_spinor(j_kp, j_l); + FINT dk = _len_spinor(k_kp, k_l); + FINT dl = _len_spinor(l_kp, l_l); + FINT ni = dims[0]; + FINT nj = dims[1]; + FINT nk = dims[2]; + FINT nl = dims[3]; + FINT nfk = envs->nfk; + FINT nfl = envs->nfl; + FINT nf2k = nfk + nfk; + FINT nf2l = nfl + nfl; + FINT nop = di * nfk * nfl * dj; + FINT ofj = ni * dj; + FINT ofk = ni * nj * dk; + FINT ofl = ni * nj * nk * dl; + FINT ic, jc, kc, lc; + dtype *pfijkl; + dtype *ox = opij; + dtype *oy = ox + nop * OF_CMPLX * i_ctr * j_ctr * k_ctr * l_ctr; + dtype *oz = oy + nop * OF_CMPLX * i_ctr * j_ctr * k_ctr * l_ctr; + dtype *o1 = oz + nop * OF_CMPLX * i_ctr * j_ctr * k_ctr * l_ctr; + FINT buflen = di * dk * nf2l * dj; + /*dtype *tmp1R, *tmp1I, *tmp2R, *tmp2I; + return; + MALLOC_INSTACK(tmp1R, buflen); + MALLOC_INSTACK(tmp1I, buflen); + MALLOC_INSTACK(tmp2R, buflen); + MALLOC_INSTACK(tmp2I, buflen);*/ + MALLOC(dtype, tmp1R); + MALLOC(dtype, tmp1I); + MALLOC(dtype, tmp2R); + MALLOC(dtype, tmp2I); + + for (lc = 0; lc < l_ctr; lc++) { + for (kc = 0; kc < k_ctr; kc++) { + for (jc = 0; jc < j_ctr; jc++) { + for (ic = 0; ic < i_ctr; ic++) { + a_bra1_cart2spinor_zi(tmp1R, tmp1I, ox, oy, oz, o1, di, nfl*dj, k_kp, k_l); + a_ket1_cart2spinor(tmp2R, tmp2I, tmp1R, tmp1I, di*dk, dj, l_kp, l_l); + pfijkl = fijkl + (ofl * lc + ofk * kc + ofj * jc + di * ic); + zcopy_iklj(pfijkl, tmp2R, tmp2I, ni, nj, nk, nl, di, dj, dk, dl); + ox += nop * OF_CMPLX; + oy += nop * OF_CMPLX; + oz += nop * OF_CMPLX; + o1 += nop * OF_CMPLX; + } } } } +} + +void c2s_si_2e2i(dtype *fijkl, dtype *opij, FINT *dims, + CINTEnvVars *envs, dtype *cache) +{ + FINT *shls = envs->shls; + FINT *bas = envs->bas; + FINT i_sh = shls[0]; + FINT j_sh = shls[1]; + FINT k_sh = shls[2]; + FINT l_sh = shls[3]; + FINT i_l = envs->i_l; + FINT j_l = envs->j_l; + FINT k_l = envs->k_l; + FINT l_l = envs->l_l; + FINT i_kp = bas(KAPPA_OF, i_sh); + FINT j_kp = bas(KAPPA_OF, j_sh); + FINT k_kp = bas(KAPPA_OF, k_sh); + FINT l_kp = bas(KAPPA_OF, l_sh); + FINT i_ctr = envs->x_ctr[0]; + FINT j_ctr = envs->x_ctr[1]; + FINT k_ctr = envs->x_ctr[2]; + FINT l_ctr = envs->x_ctr[3]; + FINT di = _len_spinor(i_kp, i_l); + FINT dj = _len_spinor(j_kp, j_l); + FINT dk = _len_spinor(k_kp, k_l); + FINT dl = _len_spinor(l_kp, l_l); + FINT ni = dims[0]; + FINT nj = dims[1]; + FINT nk = dims[2]; + FINT nl = dims[3]; + FINT nfk = envs->nfk; + FINT nfl = envs->nfl; + FINT nf2k = nfk + nfk; + FINT nf2l = nfl + nfl; + FINT nop = di * nfk * nfl * dj; + FINT ofj = ni * dj; + FINT ofk = ni * nj * dk; + FINT ofl = ni * nj * nk * dl; + FINT ic, jc, kc, lc; + dtype *pfijkl; + dtype *ox = opij; + dtype *oy = ox + nop * OF_CMPLX * i_ctr * j_ctr * k_ctr * l_ctr; + dtype *oz = oy + nop * OF_CMPLX * i_ctr * j_ctr * k_ctr * l_ctr; + dtype *o1 = oz + nop * OF_CMPLX * i_ctr * j_ctr * k_ctr * l_ctr; + FINT buflen = di * dk * nf2l * dj; + /*dtype *tmp1R, *tmp1I, *tmp2R, *tmp2I; + return; + MALLOC_INSTACK(tmp2R, buflen); + MALLOC_INSTACK(tmp2I, buflen); + MALLOC_INSTACK(tmp1R, buflen); + MALLOC_INSTACK(tmp1I, buflen);*/ + MALLOC(dtype, tmp1R); + MALLOC(dtype, tmp1I); + MALLOC(dtype, tmp2R); + MALLOC(dtype, tmp2I); + + for (lc = 0; lc < l_ctr; lc++) { + for (kc = 0; kc < k_ctr; kc++) { + for (jc = 0; jc < j_ctr; jc++) { + for (ic = 0; ic < i_ctr; ic++) { + a_bra1_cart2spinor_zi(tmp1R, tmp1I, ox, oy, oz, o1, di, nfl*dj, k_kp, k_l); + a_iket1_cart2spinor(tmp2R, tmp2I, tmp1R, tmp1I, di*dk, dj, l_kp, l_l); + pfijkl = fijkl + (ofl * lc + ofk * kc + ofj * jc + di * ic); + zcopy_iklj(pfijkl, tmp2R, tmp2I, ni, nj, nk, nl, di, dj, dk, dl); + ox += nop * OF_CMPLX; + oy += nop * OF_CMPLX; + oz += nop * OF_CMPLX; + o1 += nop * OF_CMPLX; + } } } } +} + + +void c2s_cart_1e(dtype *opij, dtype *gctr, FINT *dims, + CINTEnvVars *envs, dtype *cache) +{ + FINT i_ctr = envs->x_ctr[0]; + FINT j_ctr = envs->x_ctr[1]; + FINT nfi = envs->nfi; + FINT nfj = envs->nfj; + FINT nf = envs->nf; + FINT ni = dims[0]; + FINT nj = dims[1]; + FINT ofj = ni * nfj; + FINT ic, jc; + dtype *popij; + + for (jc = 0; jc < j_ctr; jc++) { + for (ic = 0; ic < i_ctr; ic++) { + popij = opij + ofj * jc + nfi * ic; + dcopy_ij(popij, gctr, ni, nj, nfi, nfj); + gctr += nf; + } } +} + + +void c2s_cart_2e1(dtype *fijkl, dtype *gctr, FINT *dims, CINTEnvVars *envs, + dtype *cache) +{ + FINT i_ctr = envs->x_ctr[0]; + FINT j_ctr = envs->x_ctr[1]; + FINT k_ctr = envs->x_ctr[2]; + FINT l_ctr = envs->x_ctr[3]; + FINT nfi = envs->nfi; + FINT nfj = envs->nfj; + FINT nfk = envs->nfk; + FINT nfl = envs->nfl; + FINT nf = envs->nf; + FINT ni = dims[0]; + FINT nj = dims[1]; + FINT nk = dims[2]; + FINT nl = dims[3]; + FINT ofj = ni * nfj; + FINT ofk = ni * nj * nfk; + FINT ofl = ni * nj * nk * nfl; + FINT ic, jc, kc, lc; + dtype *pfijkl; + + for (lc = 0; lc < l_ctr; lc++) { + for (kc = 0; kc < k_ctr; kc++) { + for (jc = 0; jc < j_ctr; jc++) { + for (ic = 0; ic < i_ctr; ic++) { + pfijkl = fijkl + ofl * lc + ofk * kc + ofj * jc + nfi * ic; + dcopy_iklj(pfijkl, gctr, ni, nj, nk, nl, nfi, nfj, nfk, nfl); + gctr += nf; + } } } } +} +void c2s_cart_2e2() {}; + + +void c2s_sph_3c2e1(dtype *bufijk, dtype *gctr, FINT *dims, + CINTEnvVars *envs, dtype *cache) +{ + FINT i_l = envs->i_l; + FINT j_l = envs->j_l; + FINT k_l = envs->k_l; + FINT i_ctr = envs->x_ctr[0]; + FINT j_ctr = envs->x_ctr[1]; + FINT k_ctr = envs->x_ctr[2]; + FINT di = i_l * 2 + 1; + FINT dj = j_l * 2 + 1; + FINT dk = k_l * 2 + 1; + FINT ni = dims[0]; + FINT nj = dims[1]; + FINT nk = dims[2]; + FINT nfi = envs->nfi; + FINT nfk = envs->nfk; + FINT nf = envs->nf; + FINT nfik = nfi * nfk; + FINT ofj = ni * dj; + FINT ofk = ni * nj * dk; + FINT ic, jc, kc; + FINT buflen = nfi*nfk*dj; + /*dtype *buf1; + return; + MALLOC_INSTACK(buf1, buflen*3);*/ // HACK; be warry of this. + MALLOC(dtype, buf1); + dtype *buf2 = buf1 + buflen; + dtype *buf3 = buf2 + buflen; + dtype *pijk; + dtype *tmp1; + + for (kc = 0; kc < k_ctr; kc++) { + for (jc = 0; jc < j_ctr; jc++) { + for (ic = 0; ic < i_ctr; ic++) { + tmp1 = (c2s_ket_sph[j_l])(buf1, gctr, nfik, nfik, j_l); + tmp1 = sph2e_inner(buf2, tmp1, k_l, nfi, dj, nfi*dk, nfik); + tmp1 = (c2s_bra_sph[i_l])(buf3, dk*dj, tmp1, i_l); + pijk = bufijk + ofk * kc + ofj * jc + di * ic; + dcopy_iklj(pijk, tmp1, ni, nj, nk, 1, di, dj, dk, 1); + gctr += nf; + } } } +} + +void c2s_cart_3c2e1(dtype *bufijk, dtype *gctr, FINT *dims, + CINTEnvVars *envs, dtype *cache) +{ + FINT i_ctr = envs->x_ctr[0]; + FINT j_ctr = envs->x_ctr[1]; + FINT k_ctr = envs->x_ctr[2]; + FINT nfi = envs->nfi; + FINT nfj = envs->nfj; + FINT nfk = envs->nfk; + FINT ni = dims[0]; + FINT nj = dims[1]; + FINT nk = dims[2]; + FINT nf = envs->nf; + FINT ofj = ni * nfj; + FINT ofk = ni * nj * nfk; + FINT ic, jc, kc; + dtype *pijk; + + for (kc = 0; kc < k_ctr; kc++) { + for (jc = 0; jc < j_ctr; jc++) { + for (ic = 0; ic < i_ctr; ic++) { + pijk = bufijk + ofk * kc + ofj * jc + nfi * ic; + dcopy_iklj(pijk, gctr, ni, nj, nk, 1, nfi, nfj, nfk, 1); + gctr += nf; + } } } +} + + +void c2s_sph_3c2e1_ssc(dtype *bufijk, dtype *gctr, FINT *dims, + CINTEnvVars *envs, dtype *cache) +{ + FINT i_l = envs->i_l; + FINT j_l = envs->j_l; + FINT i_ctr = envs->x_ctr[0]; + FINT j_ctr = envs->x_ctr[1]; + FINT k_ctr = envs->x_ctr[2]; + FINT di = i_l * 2 + 1; + FINT dj = j_l * 2 + 1; + FINT nfi = envs->nfi; + FINT nfk = envs->nfk; + FINT ni = di * i_ctr; + FINT nj = dj * j_ctr; + FINT nk = nfk * k_ctr; + FINT nf = envs->nf; + FINT nfik = nfi * nfk; + FINT ofj = ni * dj; + FINT ofk = ni * nj * nfk; + FINT ic, jc, kc; + FINT buflen = nfi*nfk*dj; + /*dtype *buf1, *buf2; + return; + MALLOC_INSTACK(buf1, buflen); + MALLOC_INSTACK(buf2, buflen);*/ + MALLOC(dtype, buf1) + MALLOC(dtype, buf2) + + dtype *pijk; + dtype *tmp1; + + for (kc = 0; kc < k_ctr; kc++) { + for (jc = 0; jc < j_ctr; jc++) { + for (ic = 0; ic < i_ctr; ic++) { + tmp1 = (c2s_ket_sph[j_l])(buf1, gctr, nfik, nfik, j_l); + tmp1 = (c2s_bra_sph[i_l])(buf2, nfk*dj, tmp1, i_l); + pijk = bufijk + ofk * kc + ofj * jc + nfi * ic; + dcopy_iklj(pijk, tmp1, ni, nj, nk, 1, di, dj, nfk, 1); + gctr += nf; + } } } +} + + +void c2s_sf_3c2e1(dtype *opijk, dtype *gctr, FINT *dims, + CINTEnvVars *envs, dtype *cache) +{ + FINT *shls = envs->shls; + FINT *bas = envs->bas; + FINT i_sh = shls[0]; + FINT j_sh = shls[1]; + FINT i_l = envs->i_l; + FINT j_l = envs->j_l; + FINT k_l = envs->k_l; + FINT i_kp = bas(KAPPA_OF, i_sh); + FINT j_kp = bas(KAPPA_OF, j_sh); + FINT i_ctr = envs->x_ctr[0]; + FINT j_ctr = envs->x_ctr[1]; + FINT k_ctr = envs->x_ctr[2]; + FINT di = _len_spinor(i_kp, i_l); + FINT dj = _len_spinor(j_kp, j_l); + FINT dk = k_l * 2 + 1; + FINT nfi = envs->nfi; + FINT nfj = envs->nfj; + FINT nfk = envs->nfk; + FINT nf2j = nfj + nfj; + FINT nf = envs->nf; + FINT nfik = nfi * nfk; + FINT ni = dims[0]; + FINT nj = dims[1]; + FINT nk = dims[2]; + FINT ofj = ni * dj; + FINT ofk = ni * nj * dk; + FINT ic, jc, kc; + FINT buflen = nfi*dk*nfj; + dtype *buf, *pbuf; + return; + MALLOC_INSTACK(buf, buflen); + FINT len1 = di * dk * nf2j; + FINT len2 = di * dk * dj; + dtype *tmp1R, *tmp1I, *tmp2R, *tmp2I; + MALLOC_INSTACK(tmp1R, len1); + MALLOC_INSTACK(tmp1I, len1); + MALLOC_INSTACK(tmp2R, len2); + MALLOC_INSTACK(tmp2I, len2); + dtype *pijk; + + for (kc = 0; kc < k_ctr; kc++) { + for (jc = 0; jc < j_ctr; jc++) { + for (ic = 0; ic < i_ctr; ic++) { + pbuf = sph2e_inner(buf, gctr, k_l, nfi, nfj, nfi*dk, nfik); + a_bra_cart2spinor_sf(tmp1R, tmp1I, NULL, NULL, NULL, pbuf, dk*nfj, i_kp, i_l); + a_ket_cart2spinor(tmp2R, tmp2I, tmp1R, tmp1I, di*dk, j_kp, j_l); + pijk = opijk + ofk * kc + ofj * jc + di * ic; + zcopy_iklj(pijk, tmp2R, tmp2I, ni, nj, nk, 1, di, dj, dk, 1); + gctr += nf; + } } } +} +void c2s_sf_3c2e1i(dtype *opijk, dtype *gctr, FINT *dims, + CINTEnvVars *envs, dtype *cache) +{ + FINT *shls = envs->shls; + FINT *bas = envs->bas; + FINT i_sh = shls[0]; + FINT j_sh = shls[1]; + FINT i_l = envs->i_l; + FINT j_l = envs->j_l; + FINT k_l = envs->k_l; + FINT i_kp = bas(KAPPA_OF, i_sh); + FINT j_kp = bas(KAPPA_OF, j_sh); + FINT i_ctr = envs->x_ctr[0]; + FINT j_ctr = envs->x_ctr[1]; + FINT k_ctr = envs->x_ctr[2]; + FINT di = _len_spinor(i_kp, i_l); + FINT dj = _len_spinor(j_kp, j_l); + FINT dk = k_l * 2 + 1; + FINT nfi = envs->nfi; + FINT nfj = envs->nfj; + FINT nfk = envs->nfk; + FINT nf2j = nfj + nfj; + FINT nf = envs->nf; + FINT nfik = nfi * nfk; + FINT ni = dims[0]; + FINT nj = dims[1]; + FINT nk = dims[2]; + FINT ofj = ni * dj; + FINT ofk = ni * nj * dk; + FINT d_i = di * dk; + FINT d_j = dk * nfj; + FINT ic, jc, kc; + FINT buflen = nfi*dk*nfj; + dtype *buf, *pbuf; + return; + MALLOC_INSTACK(buf, buflen); + FINT len1 = di*dk*nf2j; + FINT len2 = di*dk*dj; + dtype *tmp1R, *tmp1I, *tmp2R, *tmp2I; + MALLOC_INSTACK(tmp1R, len1); + MALLOC_INSTACK(tmp1I, len1); + MALLOC_INSTACK(tmp2R, len2); + MALLOC_INSTACK(tmp2I, len2); + dtype *pijk; + + for (kc = 0; kc < k_ctr; kc++) { + for (jc = 0; jc < j_ctr; jc++) { + for (ic = 0; ic < i_ctr; ic++) { + pbuf = sph2e_inner(buf, gctr, k_l, nfi, nfj, nfi*dk, nfik); + a_bra_cart2spinor_sf(tmp1R, tmp1I, NULL, NULL, NULL, pbuf, dk*nfj, i_kp, i_l); + a_iket_cart2spinor(tmp2R, tmp2I, tmp1R, tmp1I, di*dk, j_kp, j_l); + pijk = opijk + ofk * kc + ofj * jc + di * ic; + zcopy_iklj(pijk, tmp2R, tmp2I, ni, nj, nk, 1, di, dj, dk, 1); + gctr += nf; + } } } +} + +void c2s_si_3c2e1(dtype *opijk, dtype *gctr, FINT *dims, + CINTEnvVars *envs, dtype *cache) +{ + FINT *shls = envs->shls; + FINT *bas = envs->bas; + FINT i_sh = shls[0]; + FINT j_sh = shls[1]; + FINT i_l = envs->i_l; + FINT j_l = envs->j_l; + FINT k_l = envs->k_l; + FINT i_kp = bas(KAPPA_OF, i_sh); + FINT j_kp = bas(KAPPA_OF, j_sh); + FINT i_ctr = envs->x_ctr[0]; + FINT j_ctr = envs->x_ctr[1]; + FINT k_ctr = envs->x_ctr[2]; + FINT di = _len_spinor(i_kp, i_l); + FINT dj = _len_spinor(j_kp, j_l); + FINT dk = k_l * 2 + 1; + FINT nfi = envs->nfi; + FINT nfj = envs->nfj; + FINT nfk = envs->nfk; + FINT nf2i = nfi + nfi; + FINT nf2j = nfj + nfj; + FINT nf = envs->nf; + FINT nfik = nfi * nfk; + FINT nfijdk = nfi * nfj * dk; + FINT ni = dims[0]; + FINT nj = dims[1]; + FINT nk = dims[2]; + FINT ofj = ni * dj; + FINT ofk = ni * nj * dk; + FINT d_i = di * dk; + FINT d_j = dk * nf2j; + FINT ic, jc, kc; + dtype *gc_x = gctr; + dtype *gc_y = gc_x + nf * i_ctr * j_ctr * k_ctr; + dtype *gc_z = gc_y + nf * i_ctr * j_ctr * k_ctr; + dtype *gc_1 = gc_z + nf * i_ctr * j_ctr * k_ctr; + FINT buflen = nfi*dk*nfj; + dtype *bufx; + return; + MALLOC_INSTACK(bufx, buflen*4); + dtype *bufy = bufx + buflen; + dtype *bufz = bufy + buflen; + dtype *buf1 = bufz + buflen; + dtype *pgx, *pgy, *pgz, *pg1; + FINT len1 = di * dk * nf2j; + FINT len2 = di * dk * dj; + dtype *tmp1R, *tmp1I, *tmp2R, *tmp2I; + MALLOC_INSTACK(tmp1R, len1); + MALLOC_INSTACK(tmp1I, len1); + MALLOC_INSTACK(tmp2R, len2); + MALLOC_INSTACK(tmp2I, len2); + dtype *pijk; + + for (kc = 0; kc < k_ctr; kc++) { + for (jc = 0; jc < j_ctr; jc++) { + for (ic = 0; ic < i_ctr; ic++) { + pgx = sph2e_inner(bufx, gc_x, k_l, nfi, nfj, nfi*dk, nfik); + pgy = sph2e_inner(bufy, gc_y, k_l, nfi, nfj, nfi*dk, nfik); + pgz = sph2e_inner(bufz, gc_z, k_l, nfi, nfj, nfi*dk, nfik); + pg1 = sph2e_inner(buf1, gc_1, k_l, nfi, nfj, nfi*dk, nfik); + a_bra_cart2spinor_si(tmp1R, tmp1I, pgx, pgy, pgz, pg1, dk*nfj, i_kp, i_l); + a_ket_cart2spinor(tmp2R, tmp2I, tmp1R, tmp1I, di*dk, j_kp, j_l); + pijk = opijk + ofk * kc + ofj * jc + di * ic; + zcopy_iklj(pijk, tmp2R, tmp2I, ni, nj, nk, 1, di, dj, dk, 1); + gc_x += nf; + gc_y += nf; + gc_z += nf; + gc_1 += nf; + } } } +} + +void c2s_si_3c2e1i(dtype *opijk, dtype *gctr, FINT *dims, + CINTEnvVars *envs, dtype *cache) +{ + FINT *shls = envs->shls; + FINT *bas = envs->bas; + FINT i_sh = shls[0]; + FINT j_sh = shls[1]; + FINT i_l = envs->i_l; + FINT j_l = envs->j_l; + FINT k_l = envs->k_l; + FINT i_kp = bas(KAPPA_OF, i_sh); + FINT j_kp = bas(KAPPA_OF, j_sh); + FINT i_ctr = envs->x_ctr[0]; + FINT j_ctr = envs->x_ctr[1]; + FINT k_ctr = envs->x_ctr[2]; + FINT di = _len_spinor(i_kp, i_l); + FINT dj = _len_spinor(j_kp, j_l); + FINT dk = k_l * 2 + 1; + FINT nfi = envs->nfi; + FINT nfj = envs->nfj; + FINT nfk = envs->nfk; + FINT nf2i = nfi + nfi; + FINT nf2j = nfj + nfj; + FINT nf = envs->nf; + FINT nfik = nfi * nfk; + FINT nfijdk = nfi * nfj * dk; + FINT ni = dims[0]; + FINT nj = dims[1]; + FINT nk = dims[2]; + FINT ofj = ni * dj; + FINT ofk = ni * nj * dk; + FINT ic, jc, kc; + dtype *gc_x = gctr; + dtype *gc_y = gc_x + nf * i_ctr * j_ctr * k_ctr; + dtype *gc_z = gc_y + nf * i_ctr * j_ctr * k_ctr; + dtype *gc_1 = gc_z + nf * i_ctr * j_ctr * k_ctr; + dtype *bufx; + FINT buflen = nfi*dk*nfj; + return; + MALLOC_INSTACK(bufx, buflen*4); + dtype *bufy = bufx + buflen; + dtype *bufz = bufy + buflen; + dtype *buf1 = bufz + buflen; + dtype *pgx, *pgy, *pgz, *pg1; + FINT len1 = di * dk * nf2j; + FINT len2 = di * dk * dj; + dtype *tmp1R, *tmp1I, *tmp2R, *tmp2I; + MALLOC_INSTACK(tmp1R, len1); + MALLOC_INSTACK(tmp1I, len1); + MALLOC_INSTACK(tmp2R, len2); + MALLOC_INSTACK(tmp2I, len2); + dtype *pijk; + + for (kc = 0; kc < k_ctr; kc++) { + for (jc = 0; jc < j_ctr; jc++) { + for (ic = 0; ic < i_ctr; ic++) { + pgx = sph2e_inner(bufx, gc_x, k_l, nfi, nfj, nfi*dk, nfik); + pgy = sph2e_inner(bufy, gc_y, k_l, nfi, nfj, nfi*dk, nfik); + pgz = sph2e_inner(bufz, gc_z, k_l, nfi, nfj, nfi*dk, nfik); + pg1 = sph2e_inner(buf1, gc_1, k_l, nfi, nfj, nfi*dk, nfik); + a_bra_cart2spinor_si(tmp1R, tmp1I, pgx, pgy, pgz, pg1, dk*nfj, i_kp, i_l); + a_iket_cart2spinor(tmp2R, tmp2I, tmp1R, tmp1I, di*dk, j_kp, j_l); + pijk = opijk + ofk * kc + ofj * jc + di * ic; + zcopy_iklj(pijk, tmp2R, tmp2I, ni, nj, nk, 1, di, dj, dk, 1); + gc_x += nf; + gc_y += nf; + gc_z += nf; + gc_1 += nf; + } } } +} + +void c2s_sf_3c2e1_ssc(dtype *opijk, dtype *gctr, FINT *dims, + CINTEnvVars *envs, dtype *cache) +{ + FINT *shls = envs->shls; + FINT *bas = envs->bas; + FINT i_sh = shls[0]; + FINT j_sh = shls[1]; + FINT i_l = envs->i_l; + FINT j_l = envs->j_l; + FINT i_kp = bas(KAPPA_OF, i_sh); + FINT j_kp = bas(KAPPA_OF, j_sh); + FINT i_ctr = envs->x_ctr[0]; + FINT j_ctr = envs->x_ctr[1]; + FINT k_ctr = envs->x_ctr[2]; + FINT di = _len_spinor(i_kp, i_l); + FINT dj = _len_spinor(j_kp, j_l); + FINT nfj = envs->nfj; + FINT nfk = envs->nfk; + FINT nf2j = nfj + nfj; + FINT nf = envs->nf; + FINT ni = dims[0]; + FINT nj = dims[1]; + FINT nk = dims[2]; + FINT ofj = ni * dj; + FINT ofk = ni * nj * nfk; + FINT ic, jc, kc; + FINT len1 = di*nfk*nf2j; + FINT len2 = di*nfk*dj; + dtype *tmp1R, *tmp1I, *tmp2R, *tmp2I; + return; + MALLOC_INSTACK(tmp1R, len1); + MALLOC_INSTACK(tmp1I, len1); + MALLOC_INSTACK(tmp2R, len2); + MALLOC_INSTACK(tmp2I, len2); + dtype *pijk; + + for (kc = 0; kc < k_ctr; kc++) { + for (jc = 0; jc < j_ctr; jc++) { + for (ic = 0; ic < i_ctr; ic++) { + a_bra_cart2spinor_sf(tmp1R, tmp1I, NULL, NULL, NULL, gctr, nfk*nfj, i_kp, i_l); + a_ket_cart2spinor(tmp2R, tmp2I, tmp1R, tmp1I, di*nfk, j_kp, j_l); + pijk = opijk + ofk * kc + ofj * jc + di * ic; + zcopy_iklj(pijk, tmp2R, tmp2I, ni, nj, nk, 1, di, dj, nfk, 1); + gctr += nf; + } } } +} + +void c2s_sf_3c2e1i_ssc(dtype *opijk, dtype *gctr, FINT *dims, + CINTEnvVars *envs, dtype *cache) +{ + FINT *shls = envs->shls; + FINT *bas = envs->bas; + FINT i_sh = shls[0]; + FINT j_sh = shls[1]; + FINT i_l = envs->i_l; + FINT j_l = envs->j_l; + FINT i_kp = bas(KAPPA_OF, i_sh); + FINT j_kp = bas(KAPPA_OF, j_sh); + FINT i_ctr = envs->x_ctr[0]; + FINT j_ctr = envs->x_ctr[1]; + FINT k_ctr = envs->x_ctr[2]; + FINT di = _len_spinor(i_kp, i_l); + FINT dj = _len_spinor(j_kp, j_l); + FINT nfj = envs->nfj; + FINT nfk = envs->nfk; + FINT nf2j = nfj + nfj; + FINT nf = envs->nf; + FINT ni = dims[0]; + FINT nj = dims[1]; + FINT nk = dims[2]; + FINT ofj = ni * dj; + FINT ofk = ni * nj * nfk; + FINT ic, jc, kc; + FINT len1 = di*nfk*nf2j; + FINT len2 = di*nfk*dj; + dtype *tmp1R, *tmp1I, *tmp2R, *tmp2I; + return; + MALLOC_INSTACK(tmp1R, len1); + MALLOC_INSTACK(tmp1I, len1); + MALLOC_INSTACK(tmp2R, len2); + MALLOC_INSTACK(tmp2I, len2); + dtype *pijk; + + for (kc = 0; kc < k_ctr; kc++) { + for (jc = 0; jc < j_ctr; jc++) { + for (ic = 0; ic < i_ctr; ic++) { + a_bra_cart2spinor_sf(tmp1R, tmp1I, NULL, NULL, NULL, gctr, nfk*nfj, i_kp, i_l); + a_iket_cart2spinor(tmp2R, tmp2I, tmp1R, tmp1I, di*nfk, j_kp, j_l); + pijk = opijk + ofk * kc + ofj * jc + di * ic; + zcopy_iklj(pijk, tmp2R, tmp2I, ni, nj, nk, 1, di, dj, nfk, 1); + gctr += nf; + } } } +} +void c2s_si_3c2e1_ssc(dtype *opijk, dtype *gctr, FINT *dims, + CINTEnvVars *envs, dtype *cache) +{ + FINT *shls = envs->shls; + FINT *bas = envs->bas; + FINT i_sh = shls[0]; + FINT j_sh = shls[1]; + FINT i_l = envs->i_l; + FINT j_l = envs->j_l; + FINT i_kp = bas(KAPPA_OF, i_sh); + FINT j_kp = bas(KAPPA_OF, j_sh); + FINT i_ctr = envs->x_ctr[0]; + FINT j_ctr = envs->x_ctr[1]; + FINT k_ctr = envs->x_ctr[2]; + FINT di = _len_spinor(i_kp, i_l); + FINT dj = _len_spinor(j_kp, j_l); + FINT nfi = envs->nfi; + FINT nfj = envs->nfj; + FINT nfk = envs->nfk; + FINT nf2i = nfi + nfi; + FINT nf2j = nfj + nfj; + FINT nf = envs->nf; + FINT nfijdk = nfi * nfj * nfk; + FINT ni = dims[0]; + FINT nj = dims[1]; + FINT nk = dims[2]; + FINT ofj = ni * dj; + FINT ofk = ni * nj * nfk; + FINT ic, jc, kc; + dtype *gc_x = gctr; + dtype *gc_y = gc_x + nf * i_ctr * j_ctr * k_ctr; + dtype *gc_z = gc_y + nf * i_ctr * j_ctr * k_ctr; + dtype *gc_1 = gc_z + nf * i_ctr * j_ctr * k_ctr; + FINT len2 = di*nfk*dj; + FINT len1 = di*nfk*nf2j; + dtype *tmp1R, *tmp1I, *tmp2R, *tmp2I; + return; + MALLOC_INSTACK(tmp1R, len1); + MALLOC_INSTACK(tmp1I, len1); + MALLOC_INSTACK(tmp2R, len2); + MALLOC_INSTACK(tmp2I, len2); + dtype *pijk; + + for (kc = 0; kc < k_ctr; kc++) { + for (jc = 0; jc < j_ctr; jc++) { + for (ic = 0; ic < i_ctr; ic++) { + a_bra_cart2spinor_si(tmp1R, tmp1I, gc_x, gc_y, gc_z, gc_1, nfk*nfj, i_kp, i_l); + a_ket_cart2spinor(tmp2R, tmp2I, tmp1R, tmp1I, di*nfk, j_kp, j_l); + pijk = opijk + ofk * kc + ofj * jc + di * ic; + zcopy_iklj(pijk, tmp2R, tmp2I, ni, nj, nk, 1, di, dj, nfk, 1); + gc_x += nf; + gc_y += nf; + gc_z += nf; + gc_1 += nf; + } } } +} +void c2s_si_3c2e1i_ssc(dtype *opijk, dtype *gctr, FINT *dims, + CINTEnvVars *envs, dtype *cache) +{ + FINT *shls = envs->shls; + FINT *bas = envs->bas; + FINT i_sh = shls[0]; + FINT j_sh = shls[1]; + FINT i_l = envs->i_l; + FINT j_l = envs->j_l; + FINT i_kp = bas(KAPPA_OF, i_sh); + FINT j_kp = bas(KAPPA_OF, j_sh); + FINT i_ctr = envs->x_ctr[0]; + FINT j_ctr = envs->x_ctr[1]; + FINT k_ctr = envs->x_ctr[2]; + FINT di = _len_spinor(i_kp, i_l); + FINT dj = _len_spinor(j_kp, j_l); + FINT nfi = envs->nfi; + FINT nfj = envs->nfj; + FINT nfk = envs->nfk; + FINT nf2i = nfi + nfi; + FINT nf2j = nfj + nfj; + FINT nf = envs->nf; + FINT nfijdk = nfi * nfj * nfk; + FINT ni = dims[0]; + FINT nj = dims[1]; + FINT nk = dims[2]; + FINT ofj = ni * dj; + FINT ofk = ni * nj * nfk; + FINT ic, jc, kc; + dtype *gc_x = gctr; + dtype *gc_y = gc_x + nf * i_ctr * j_ctr * k_ctr; + dtype *gc_z = gc_y + nf * i_ctr * j_ctr * k_ctr; + dtype *gc_1 = gc_z + nf * i_ctr * j_ctr * k_ctr; + FINT len2 = di*nfk*dj; + FINT len1 = di*nfk*nf2j; + dtype *tmp1R, *tmp1I, *tmp2R, *tmp2I; + return; + MALLOC_INSTACK(tmp1R, len1); + MALLOC_INSTACK(tmp1I, len1); + MALLOC_INSTACK(tmp2R, len2); + MALLOC_INSTACK(tmp2I, len2); + dtype *pijk; + + for (kc = 0; kc < k_ctr; kc++) { + for (jc = 0; jc < j_ctr; jc++) { + for (ic = 0; ic < i_ctr; ic++) { + a_bra_cart2spinor_si(tmp1R, tmp1I, gc_x, gc_y, gc_z, gc_1, nfk*nfj, i_kp, i_l); + a_iket_cart2spinor(tmp2R, tmp2I, tmp1R, tmp1I, di*nfk, j_kp, j_l); + pijk = opijk + ofk * kc + ofj * jc + di * ic; + zcopy_iklj(pijk, tmp2R, tmp2I, ni, nj, nk, 1, di, dj, nfk, 1); + gc_x += nf; + gc_y += nf; + gc_z += nf; + gc_1 += nf; + } } } +} + + +void c2s_sph_3c1e(dtype *out, dtype *gctr, FINT *dims, + CINTEnvVars *envs, dtype *cache) +{ + c2s_sph_3c2e1(out, gctr, dims, envs, cache); +} + +void c2s_cart_3c1e(dtype *out, dtype *gctr, FINT *dims, + CINTEnvVars *envs, dtype *cache) +{ + c2s_cart_3c2e1(out, gctr, dims, envs, cache); +} + + +dtype *CINTc2s_bra_sph(dtype *gsph, FINT nket, dtype *gcart, FINT l) +{ + return (c2s_bra_sph[l])(gsph, nket, gcart, l); +} +dtype *CINTc2s_ket_sph(dtype *gsph, FINT nbra, dtype *gcart, FINT l) +{ + return (c2s_ket_sph[l])(gsph, gcart, nbra, nbra, l); +} +dtype *CINTc2s_ket_sph1(dtype *sph, dtype *cart, FINT lds, FINT ldc, FINT l) +{ + return (c2s_ket_sph1[l])(sph, cart, lds, ldc, l); +} + +void CINTc2s_bra_spinor_e1sf(dtype *gsp, FINT nket, + dtype *gcart, FINT kappa, FINT l) +{ + FINT nf = _len_cart[l]; + FINT nd = _len_spinor(kappa, l); + dtype *gspa = (dtype *)gsp; + dtype *gspb = gspa + nket * nd * OF_CMPLX; + dtype *coeffR, *coeffI; + if (kappa < 0) { + coeffR = g_c2s[l].cart2j_gt_lR; + coeffI = g_c2s[l].cart2j_gt_lI; + } else { + coeffR = g_c2s[l].cart2j_lt_lR; + coeffI = g_c2s[l].cart2j_lt_lI; + } + + FINT i, j, n; + dtype saR, saI, sbR, sbI, caR, caI, cbR, cbI, v1; + + for (j = 0; j < nket; j++) { + for (i = 0; i < nd; i++) { + saR = 0; + saI = 0; + sbR = 0; + sbI = 0; +#pragma GCC ivdep + for (n = 0; n < nf; n++) { + v1 = gcart[j*nf+n]; + caR = coeffR[i*nf*2 +n]; + caI = coeffI[i*nf*2 +n]; + cbR = coeffR[i*nf*2+nf+n]; + cbI = coeffI[i*nf*2+nf+n]; + saR += caR * v1; + saI +=-caI * v1; + sbR += cbR * v1; + sbI +=-cbI * v1; + } + gspa[(j*nd+i)*OF_CMPLX ] = saR; + gspa[(j*nd+i)*OF_CMPLX+1] = saI; + gspb[(j*nd+i)*OF_CMPLX ] = sbR; + gspb[(j*nd+i)*OF_CMPLX+1] = sbI; + } } +} + +/*void CINTc2s_bra_spinor_sf(dtype *gsp, FINT nket, + dtype *gcart, FINT kappa, FINT l) +{ + FINT nf = _len_cart[l]; + FINT nd = _len_spinor(kappa, l); + dtype *gspa = (dtype *)gsp; + dtype *gspb = gspa + nket * nd * OF_CMPLX; + dtype *coeffR, *coeffI; + if (kappa < 0) { + coeffR = g_c2s[l].cart2j_gt_lR; + coeffI = g_c2s[l].cart2j_gt_lI; + } else { + coeffR = g_c2s[l].cart2j_lt_lR; + coeffI = g_c2s[l].cart2j_lt_lI; + } + + FINT i, j, n; + dtype saR, saI, sbR, sbI, caR, caI, cbR, cbI, v1R, v1I; + + for (j = 0; j < nket; j++) { + for (i = 0; i < nd; i++) { + saR = 0; + saI = 0; + sbR = 0; + sbI = 0; +#pragma GCC ivdep + for (n = 0; n < nf; n++) { + v1R = creal(gcart[j*nf+n]); + v1I = cimag(gcart[j*nf+n]); + caR = coeffR[i*nf*2 +n]; + caI = coeffI[i*nf*2 +n]; + cbR = coeffR[i*nf*2+nf+n]; + cbI = coeffI[i*nf*2+nf+n]; + saR += caR * v1R + caI * v1I; + saI +=-caI * v1R + caR * v1I; + sbR += cbR * v1R + cbI * v1I; + sbI +=-cbI * v1R + cbR * v1I; + } + gspa[(j*nd+i)*OF_CMPLX ] = saR; + gspa[(j*nd+i)*OF_CMPLX+1] = saI; + gspb[(j*nd+i)*OF_CMPLX ] = sbR; + gspb[(j*nd+i)*OF_CMPLX+1] = sbI; + } } +}*/ + + +/*void CINTc2s_bra_spinor_si(dtype *gsp, FINT nket, + dtype *gcart, FINT kappa, FINT l) +{ + FINT nf = _len_cart[l]; + FINT nf2 = nf * 2; + FINT nd = _len_spinor(kappa, l); + dtype *gspz = (dtype *)gsp; + dtype *gcarta = gcart; + dtype *gcartb = gcarta + nf * nket; + dtype *coeffR, *coeffI; + if (kappa < 0) { + coeffR = g_c2s[l].cart2j_gt_lR; + coeffI = g_c2s[l].cart2j_gt_lI; + } else { + coeffR = g_c2s[l].cart2j_lt_lR; + coeffI = g_c2s[l].cart2j_lt_lI; + } + + FINT i, j, n; + dtype sR, sI, caR, caI, cbR, cbI, gaR, gaI, gbR, gbI; + + for (j = 0; j < nket; j++) { + for (i = 0; i < nd; i++) { + sR = 0; + sI = 0; +#pragma GCC ivdep + for (n = 0; n < nf; n++) { + caR = coeffR[i*nf*2 +n]; + caI = coeffI[i*nf*2 +n]; + cbR = coeffR[i*nf*2+nf+n]; + cbI = coeffI[i*nf*2+nf+n]; + gaR = creal(gcarta[j*nf+n]); + gaI = cimag(gcarta[j*nf+n]); + gbR = creal(gcartb[j*nf+n]); + gbI = cimag(gcartb[j*nf+n]); + sR += caR * gaR + caI * gaI + cbR * gbR + cbI * gbI; + sI += caR * gaI - caI * gaR + cbR * gbI - cbI * gbR; + } + gspz[(j*nd+i)*OF_CMPLX ] = sR; + gspz[(j*nd+i)*OF_CMPLX+1] = sI; + } } +}*/ + + +void CINTc2s_ket_spinor_sf1(dtype *gspa, dtype *gspb, dtype *gcart, + FINT lds, FINT ldc, FINT nctr, FINT kappa, FINT l) +{ + FINT nf = _len_cart[l]; + FINT nd = _len_spinor(kappa, l); + dtype *gspaz = (dtype *)gspa; + dtype *gspbz = (dtype *)gspb; + dtype *coeffR, *coeffI; + if (kappa < 0) { + coeffR = g_c2s[l].cart2j_gt_lR; + coeffI = g_c2s[l].cart2j_gt_lI; + } else { + coeffR = g_c2s[l].cart2j_lt_lR; + coeffI = g_c2s[l].cart2j_lt_lI; + } + + FINT i, j, k, n; + dtype caR, caI, cbR, cbI, v1; + + for (k = 0; k < nctr; k++) { + for (i = 0; i < nd; i++) { +#pragma GCC ivdep + for (j = 0; j < ldc; j++) { + gspaz[(j+i*lds)*OF_CMPLX ] = 0; + gspaz[(j+i*lds)*OF_CMPLX+1] = 0; + gspbz[(j+i*lds)*OF_CMPLX ] = 0; + gspbz[(j+i*lds)*OF_CMPLX+1] = 0; + } + for (n = 0; n < nf; n++) { + caR = coeffR[i*nf*2 +n]; + caI = coeffI[i*nf*2 +n]; + cbR = coeffR[i*nf*2+nf+n]; + cbI = coeffI[i*nf*2+nf+n]; +#pragma GCC ivdep + for (j = 0; j < ldc; j++) { + v1 = gcart[j+n*ldc]; + gspaz[(j+i*lds)*OF_CMPLX ] += caR * v1; + gspaz[(j+i*lds)*OF_CMPLX+1] += caI * v1; + gspbz[(j+i*lds)*OF_CMPLX ] += cbR * v1; + gspbz[(j+i*lds)*OF_CMPLX+1] += cbI * v1; + } + } + } + gspaz += nd * lds * OF_CMPLX; + gspbz += nd * lds * OF_CMPLX; + gcart += nf * ldc; + } +} + +void CINTc2s_iket_spinor_sf1(dtype *gspa, dtype *gspb, dtype *gcart, + FINT lds, FINT ldc, FINT nctr, FINT kappa, FINT l) +{ + FINT nf = _len_cart[l]; + FINT nd = _len_spinor(kappa, l); + dtype *gspaz = (dtype *)gspa; + dtype *gspbz = (dtype *)gspb; + dtype *coeffR, *coeffI; + if (kappa < 0) { + coeffR = g_c2s[l].cart2j_gt_lR; + coeffI = g_c2s[l].cart2j_gt_lI; + } else { + coeffR = g_c2s[l].cart2j_lt_lR; + coeffI = g_c2s[l].cart2j_lt_lI; + } + + FINT i, j, k, n; + dtype caR, caI, cbR, cbI, v1; + + for (k = 0; k < nctr; k++) { + for (i = 0; i < nd; i++) { +#pragma GCC ivdep + for (j = 0; j < ldc; j++) { + gspaz[(j+i*lds)*OF_CMPLX ] = 0; + gspaz[(j+i*lds)*OF_CMPLX+1] = 0; + gspbz[(j+i*lds)*OF_CMPLX ] = 0; + gspbz[(j+i*lds)*OF_CMPLX+1] = 0; + } + for (n = 0; n < nf; n++) { + caR = coeffR[i*nf*2 +n]; + caI = coeffI[i*nf*2 +n]; + cbR = coeffR[i*nf*2+nf+n]; + cbI = coeffI[i*nf*2+nf+n]; +#pragma GCC ivdep + for (j = 0; j < ldc; j++) { + v1 = gcart[j+n*ldc]; + gspaz[(j+i*lds)*OF_CMPLX ] -= caI * v1; + gspaz[(j+i*lds)*OF_CMPLX+1] += caR * v1; + gspbz[(j+i*lds)*OF_CMPLX ] -= cbI * v1; + gspbz[(j+i*lds)*OF_CMPLX+1] += cbR * v1; + } + } + } + gspaz += nd * lds * OF_CMPLX; + gspbz += nd * lds * OF_CMPLX; + gcart += nf * ldc; + } +} + +void CINTc2s_ket_spinor_si1(dtype *gspa, dtype *gspb, dtype *gcart, + FINT lds, FINT ldc, FINT nctr, FINT kappa, FINT l) +{ + FINT nf = _len_cart[l]; + FINT nd = _len_spinor(kappa, l); + FINT ngc = nf * ldc; + dtype *gc_x = gcart; + dtype *gc_y = gc_x + nctr*ngc; + dtype *gc_z = gc_y + nctr*ngc; + dtype *gc_1 = gc_z + nctr*ngc; + dtype *gspaz = (dtype *)gspa; + dtype *gspbz = (dtype *)gspb; + dtype *coeffR, *coeffI; + if (kappa < 0) { + coeffR = g_c2s[l].cart2j_gt_lR; + coeffI = g_c2s[l].cart2j_gt_lI; + } else { + coeffR = g_c2s[l].cart2j_lt_lR; + coeffI = g_c2s[l].cart2j_lt_lI; + } + + FINT i, j, k, n; + dtype caR, caI, cbR, cbI, v1, vx, vy, vz; + + for (k = 0; k < nctr; k++) { + for (i = 0; i < nd; i++) { +#pragma GCC ivdep + for (j = 0; j < ldc; j++) { + gspaz[(j+i*lds)*OF_CMPLX ] = 0; + gspaz[(j+i*lds)*OF_CMPLX+1] = 0; + gspbz[(j+i*lds)*OF_CMPLX ] = 0; + gspbz[(j+i*lds)*OF_CMPLX+1] = 0; + } + for (n = 0; n < nf; n++) { + caR = coeffR[i*nf*2 +n]; + caI = coeffI[i*nf*2 +n]; + cbR = coeffR[i*nf*2+nf+n]; + cbI = coeffI[i*nf*2+nf+n]; +#pragma GCC ivdep + for (j = 0; j < ldc; j++) { + v1 = gc_1[j+n*ldc]; + vx = gc_x[j+n*ldc]; + vy = gc_y[j+n*ldc]; + vz = gc_z[j+n*ldc]; + gspaz[(j+i*lds)*OF_CMPLX ] += caR * v1 - caI * vz + cbR * vy - cbI * vx; + gspaz[(j+i*lds)*OF_CMPLX+1] += caI * v1 + caR * vz + cbI * vy + cbR * vx; + gspbz[(j+i*lds)*OF_CMPLX ] += cbR * v1 + cbI * vz - caR * vy - caI * vx; + gspbz[(j+i*lds)*OF_CMPLX+1] += cbI * v1 - cbR * vz - caI * vy + caR * vx; + } + } + } + gspaz += nd * lds * OF_CMPLX; + gspbz += nd * lds * OF_CMPLX; + gc_x += ngc; + gc_y += ngc; + gc_z += ngc; + gc_1 += ngc; + } +} + +void CINTc2s_iket_spinor_si1(dtype *gspa, dtype *gspb, dtype *gcart, + FINT lds, FINT ldc, FINT nctr, FINT kappa, FINT l) +{ + FINT nf = _len_cart[l]; + FINT nd = _len_spinor(kappa, l); + FINT ngc = nf * ldc; + dtype *gc_x = gcart; + dtype *gc_y = gc_x + nctr*ngc; + dtype *gc_z = gc_y + nctr*ngc; + dtype *gc_1 = gc_z + nctr*ngc; + dtype *gspaz = (dtype *)gspa; + dtype *gspbz = (dtype *)gspb; + dtype *coeffR, *coeffI; + if (kappa < 0) { + coeffR = g_c2s[l].cart2j_gt_lR; + coeffI = g_c2s[l].cart2j_gt_lI; + } else { + coeffR = g_c2s[l].cart2j_lt_lR; + coeffI = g_c2s[l].cart2j_lt_lI; + } + + FINT i, j, k, n; + dtype caR, caI, cbR, cbI, v1, vx, vy, vz; + + for (k = 0; k < nctr; k++) { + for (i = 0; i < nd; i++) { +#pragma GCC ivdep + for (j = 0; j < ldc; j++) { + gspaz[(j+i*lds)*OF_CMPLX ] = 0; + gspaz[(j+i*lds)*OF_CMPLX+1] = 0; + gspbz[(j+i*lds)*OF_CMPLX ] = 0; + gspbz[(j+i*lds)*OF_CMPLX+1] = 0; + } + for (n = 0; n < nf; n++) { + caR = coeffR[i*nf*2 +n]; + caI = coeffI[i*nf*2 +n]; + cbR = coeffR[i*nf*2+nf+n]; + cbI = coeffI[i*nf*2+nf+n]; +#pragma GCC ivdep + for (j = 0; j < ldc; j++) { + v1 = gc_1[j+n*ldc]; + vx = gc_x[j+n*ldc]; + vy = gc_y[j+n*ldc]; + vz = gc_z[j+n*ldc]; + + gspaz[(j+i*lds)*OF_CMPLX ] -= caI * v1 + caR * vz + cbI * vy + cbR * vx; + gspaz[(j+i*lds)*OF_CMPLX+1] += caR * v1 - caI * vz + cbR * vy - cbI * vx; + gspbz[(j+i*lds)*OF_CMPLX ] -= cbI * v1 - cbR * vz - caI * vy + caR * vx; + gspbz[(j+i*lds)*OF_CMPLX+1] += cbR * v1 + cbI * vz - caR * vy - caI * vx; + } + } + } + gspaz += nd * lds * OF_CMPLX; + gspbz += nd * lds * OF_CMPLX; + gc_x += ngc; + gc_y += ngc; + gc_z += ngc; + gc_1 += ngc; + } +} + + +dtype *CINTs2c_bra_sph(dtype *gsph, FINT nket, dtype *gcart, FINT l) +{ + FINT nf = (l+1)*(l+2)/2; + FINT nd = l * 2 + 1; + CINTdgemm_NN1(nf, nket, nd, g_c2s[l].cart2sph, gsph, gcart, nf); + return gcart; +} +dtype *CINTs2c_ket_sph(dtype *gsph, FINT nbra, dtype *gcart, FINT l) +{ + FINT nf = (l+1)*(l+2)/2; + FINT nd = l * 2 + 1; + CINTdgemm_NT(nbra, nf, nd, gsph, g_c2s[l].cart2sph, gcart); + return gcart; +} + + +#ifdef WITH_FORTRAN +#include +#include + + + +FINT cintlen_spinor_(const FINT *bas_id, const FINT *bas) +{ + return CINTlen_spinor(*bas_id, bas); +} + +FINT cintcgtos_cart_(const FINT *bas_id, const FINT *bas) +{ + return CINTcgto_cart(*bas_id, bas); +} +FINT cintcgto_cart_(const FINT *bas_id, const FINT *bas) +{ + return CINTcgto_cart(*bas_id, bas); +} + +FINT cintcgtos_spheric_(const FINT *bas_id, const FINT *bas) +{ + return CINTcgto_spheric(*bas_id, bas); +} +FINT cintcgto_spheric_(const FINT *bas_id, const FINT *bas) +{ + return CINTcgto_spheric(*bas_id, bas); +} + +FINT cintcgtos_spinor_(const FINT *bas_id, const FINT *bas) +{ + return CINTcgto_spinor(*bas_id, bas); +} +FINT cintcgto_spinor_(const FINT *bas_id, const FINT *bas) +{ + return CINTcgto_spinor(*bas_id, bas); +} + + +FINT cinttot_pgto_spheric_(const FINT *bas, const FINT *nbas) +{ + return CINTtot_pgto_spheric(bas, *nbas); +} + + +FINT cinttot_pgto_spinor_(const FINT *bas, const FINT *nbas) +{ + return CINTtot_pgto_spinor(bas, *nbas); +} + + +FINT cinttot_cgto_cart_(const FINT *bas, const FINT *nbas) +{ + return CINTtot_cgto_cart(bas, *nbas); +} + + +FINT cinttot_cgto_spheric_(const FINT *bas, const FINT *nbas) +{ + return CINTtot_cgto_spheric(bas, *nbas); +} + + +FINT cinttot_cgto_spinor_(const FINT *bas, const FINT *nbas) +{ + return CINTtot_cgto_spinor(bas, *nbas); +} + + +void cintshells_cart_offset_(FINT ao_loc[], const FINT *bas, const FINT *nbas) +{ + CINTshells_cart_offset(ao_loc, bas, *nbas); +} + + +void cintshells_spheric_offset_(FINT ao_loc[], const FINT *bas, const FINT *nbas) +{ + CINTshells_spheric_offset(ao_loc, bas, *nbas); +} + + +void cintshells_spinor_offset_(FINT ao_loc[], const FINT *bas, const FINT *nbas) +{ + CINTshells_spinor_offset(ao_loc, bas, *nbas); +} + +dtype cintgto_norm_(FINT *n, dtype *a) +{ + return CINTgto_norm(*n, *a); +} + + + + +void cintinit_2e_optimizer_(CINTOpt **opt, + FINT *atm, FINT *natm, + FINT *bas, FINT *nbas, dtype *env) +{ + CINTinit_2e_optimizer(opt, atm, *natm, bas, *nbas, env); +} +void cintinit_optimizer_(CINTOpt **opt, + FINT *atm, FINT *natm, + FINT *bas, FINT *nbas, dtype *env) +{ + cintinit_2e_optimizer_(opt, atm, natm, bas, nbas, env); +} +void cintdel_2e_optimizer_(CINTOpt **opt) +{ + CINTdel_2e_optimizer(opt); +} +void cintdel_optimizer_(CINTOpt **opt) +{ + cintdel_2e_optimizer_(opt); +} +#endif + + + +#include +#include +#include + +void CINTinit_int1e_grids_EnvVars(CINTEnvVars *envs, FINT *ng, FINT *shls, + FINT *atm, FINT natm, + FINT *bas, FINT nbas, dtype *env) +{ + CINTinit_int1e_EnvVars(envs, ng, shls, atm, natm, bas, nbas, env); + FINT ngrids = shls[3] - shls[2]; + dtype *grids = env + (size_t)env[PTR_GRIDS] + shls[2] * 3; + + envs->ngrids = ngrids; + envs->grids = grids; + envs->common_factor = 2 * M_PI + * CINTcommon_fac_sp(envs->i_l) * CINTcommon_fac_sp(envs->j_l); + + int rys_order = envs->nrys_roots; + int nroots = rys_order; + dtype omega = env[PTR_RANGE_OMEGA]; + if (omega < 0 && rys_order <= 3) { + nroots *= 2; + } + envs->rys_order = rys_order; + envs->nrys_roots = nroots; + + FINT dli, dlj; + FINT ibase = envs->li_ceil > envs->lj_ceil; + if (ibase) { + dli = envs->li_ceil + envs->lj_ceil + 1; + dlj = envs->lj_ceil + 1; + envs->rirj[0] = envs->ri[0] - envs->rj[0]; + envs->rirj[1] = envs->ri[1] - envs->rj[1]; + envs->rirj[2] = envs->ri[2] - envs->rj[2]; + } else { + dli = envs->li_ceil + 1; + dlj = envs->li_ceil + envs->lj_ceil + 1; + envs->rirj[0] = envs->rj[0] - envs->ri[0]; + envs->rirj[1] = envs->rj[1] - envs->ri[1]; + envs->rirj[2] = envs->rj[2] - envs->ri[2]; + } + envs->g_stride_i = GRID_BLKSIZE * nroots; + envs->g_stride_j = GRID_BLKSIZE * nroots * dli; + envs->g_size = GRID_BLKSIZE * nroots * dli * dlj; + envs->g_stride_k = envs->g_size; + envs->g_stride_l = envs->g_size; +} + +#define RGSQUARE(r, ig) (r[ig+GRID_BLKSIZE*0]*r[ig+GRID_BLKSIZE*0] + \ + r[ig+GRID_BLKSIZE*1]*r[ig+GRID_BLKSIZE*1] + \ + r[ig+GRID_BLKSIZE*2]*r[ig+GRID_BLKSIZE*2]) + +FINT CINTg0_1e_grids(dtype *g, dtype cutoff, + CINTEnvVars *envs, dtype *cache, dtype *gridsT) +{ + FINT ngrids = envs->ngrids; + FINT bgrids = MIN(ngrids - envs->grids_offset, GRID_BLKSIZE); + int nroots = envs->nrys_roots; + dtype *gx = g; + dtype *gy = g + envs->g_size; + dtype *gz = g + envs->g_size * 2; + dtype *w = gz; + dtype *rij = envs->rij; + dtype ubuf[MXRYSROOTS]; + dtype wbuf[MXRYSROOTS]; + dtype *u; + return 0; + MALLOC_ALIGN8_INSTACK(u, GRID_BLKSIZE*nroots); + dtype *rijrg; + MALLOC_ALIGN8_INSTACK(rijrg, GRID_BLKSIZE*3); + dtype aij = envs->ai[0] + envs->aj[0]; + FINT n, i, j, ig; + dtype x, fac1; + + for (i = 0; i < nroots; i++) { + for (ig = 0; ig < bgrids; ig++) { + gx[ig+GRID_BLKSIZE*i] = 1; + gy[ig+GRID_BLKSIZE*i] = 1; + } + } +#pragma GCC ivdep + for (ig = 0; ig < bgrids; ig++) { + rijrg[ig+GRID_BLKSIZE*0] = gridsT[ig+GRID_BLKSIZE*0] - rij[0]; + rijrg[ig+GRID_BLKSIZE*1] = gridsT[ig+GRID_BLKSIZE*1] - rij[1]; + rijrg[ig+GRID_BLKSIZE*2] = gridsT[ig+GRID_BLKSIZE*2] - rij[2]; + } + + dtype omega = envs->env[PTR_RANGE_OMEGA]; + dtype zeta = envs->env[PTR_RINV_ZETA]; + dtype omega2, theta, sqrt_theta, a0, tau2; + + assert(zeta >= 0); + if (omega == 0. && zeta == 0.) { + fac1 = envs->fac[0] / aij; + for (ig = 0; ig < bgrids; ig++) { + x = aij * RGSQUARE(rijrg, ig); + CINTrys_roots(nroots, x, ubuf, wbuf); + for (i = 0; i < nroots; i++) { + + u[ig+GRID_BLKSIZE*i] = ubuf[i] / (ubuf[i] + 1); + w[ig+GRID_BLKSIZE*i] = wbuf[i] * fac1; + } + } + } else if (omega < 0.) { + a0 = aij; + fac1 = envs->fac[0] / aij; + if (zeta == 0.) { + tau2 = 1.; + omega2 = omega * omega; + theta = omega2 / (omega2 + aij); + } else { + tau2 = zeta / (zeta + aij); + a0 *= tau2; + fac1 *= sqrt(tau2); + omega2 = omega * omega; + theta = omega2 / (omega2 + a0); + } + sqrt_theta = sqrt(theta); + + + + dtype temp_cutoff = MIN(cutoff, EXPCUTOFF_SR); + int rorder = envs->rys_order; + dtype tau_theta, fac_theta; + for (ig = 0; ig < bgrids; ig++) { + x = a0 * RGSQUARE(rijrg, ig); + if (theta * x > temp_cutoff) { + + for (i = 0; i < nroots; i++) { + u[ig+GRID_BLKSIZE*i] = 0; + w[ig+GRID_BLKSIZE*i] = 0; + } + } else if (rorder == nroots) { + CINTsr_rys_roots(nroots, x, sqrt_theta, ubuf, wbuf); + for (i = 0; i < nroots; i++) { + u[ig+GRID_BLKSIZE*i] = ubuf[i] / (ubuf[i] + 1) * tau2; + w[ig+GRID_BLKSIZE*i] = wbuf[i] * fac1; + } + } else { + tau_theta = tau2 * theta; + fac_theta = fac1 * -sqrt_theta; + CINTrys_roots(rorder, x, ubuf, wbuf); + CINTrys_roots(rorder, theta*x, ubuf+rorder, wbuf+rorder); + for (i = 0; i < rorder; i++) { + u[ig+GRID_BLKSIZE*i] = ubuf[i] / (ubuf[i] + 1) * tau2; + w[ig+GRID_BLKSIZE*i] = wbuf[i] * fac1; + u[ig+GRID_BLKSIZE*(i+rorder)] = ubuf[i] / (ubuf[i] + 1) * tau_theta; + w[ig+GRID_BLKSIZE*(i+rorder)] = wbuf[i] * fac_theta; + } + } + } + } else { + + + a0 = aij; + fac1 = envs->fac[0] / aij; + if (zeta == 0.) { + omega2 = omega * omega; + theta = omega2 / (omega2 + aij); + a0 *= theta; + fac1 *= sqrt(theta); + } else if (omega == 0.) { + theta = zeta / (zeta + aij); + a0 *= theta; + fac1 *= sqrt(theta); + } else { + omega2 = omega * omega; + theta = omega2*zeta / (omega2*zeta + (zeta+omega2)*aij); + a0 *= theta; + fac1 *= sqrt(theta); + } + for (ig = 0; ig < bgrids; ig++) { + x = a0 * RGSQUARE(rijrg, ig); + CINTrys_roots(nroots, x, ubuf, wbuf); + for (i = 0; i < nroots; i++) { + + u[ig+GRID_BLKSIZE*i] = ubuf[i] / (ubuf[i] + 1) * theta; + w[ig+GRID_BLKSIZE*i] = wbuf[i] * fac1; + } + } + } + FINT nmax = envs->li_ceil + envs->lj_ceil; + if (nmax == 0) { + return 1; + } + + dtype *rirj = envs->rirj; + FINT lj, di, dj; + dtype *rx; + if (envs->li_ceil > envs->lj_ceil) { + + lj = envs->lj_ceil; + di = envs->g_stride_i; + dj = envs->g_stride_j; + rx = envs->ri; + } else { + + lj = envs->li_ceil; + di = envs->g_stride_j; + dj = envs->g_stride_i; + rx = envs->rj; + } + dtype rijrx[3]; + rijrx[0] = rij[0] - rx[0]; + rijrx[1] = rij[1] - rx[1]; + rijrx[2] = rij[2] - rx[2]; + + dtype *p0x, *p0y, *p0z; + dtype *p1x, *p1y, *p1z; + dtype *p2x, *p2y, *p2z; + dtype *t2; + return 0; + MALLOC_ALIGN8_INSTACK(t2, GRID_BLKSIZE*4); + dtype *rirgx = t2 + GRID_BLKSIZE; + dtype *rirgy = rirgx + GRID_BLKSIZE; + dtype *rirgz = rirgy + GRID_BLKSIZE; + dtype aij2 = 0.5 / aij; + dtype tx, ty, tz; + + for (n = 0; n < nroots; n++) { + p0x = gx + GRID_BLKSIZE*n; + p0y = gy + GRID_BLKSIZE*n; + p0z = gz + GRID_BLKSIZE*n; + p1x = p0x + di; + p1y = p0y + di; + p1z = p0z + di; +#pragma GCC ivdep + for (ig = 0; ig < bgrids; ig++) { + rirgx[ig] = rijrx[0] + u[ig+GRID_BLKSIZE*n] * rijrg[ig+GRID_BLKSIZE*0]; + rirgy[ig] = rijrx[1] + u[ig+GRID_BLKSIZE*n] * rijrg[ig+GRID_BLKSIZE*1]; + rirgz[ig] = rijrx[2] + u[ig+GRID_BLKSIZE*n] * rijrg[ig+GRID_BLKSIZE*2]; + p1x[ig] = rirgx[ig] * p0x[ig]; + p1y[ig] = rirgy[ig] * p0y[ig]; + p1z[ig] = rirgz[ig] * p0z[ig]; + } + if (nmax > 0) { + for (ig = 0; ig < bgrids; ig++) { + t2[ig] = aij2 * (1 - u[ig+GRID_BLKSIZE*n]); + } + } + for (i = 1; i < nmax; i++) { + p0x = gx + GRID_BLKSIZE*n + i * di; + p0y = gy + GRID_BLKSIZE*n + i * di; + p0z = gz + GRID_BLKSIZE*n + i * di; + p1x = p0x + di; + p1y = p0y + di; + p1z = p0z + di; + p2x = p0x - di; + p2y = p0y - di; + p2z = p0z - di; +#pragma GCC ivdep + for (ig = 0; ig < bgrids; ig++) { + p1x[ig] = i * t2[ig] * p2x[ig] + rirgx[ig] * p0x[ig]; + p1y[ig] = i * t2[ig] * p2y[ig] + rirgy[ig] * p0y[ig]; + p1z[ig] = i * t2[ig] * p2z[ig] + rirgz[ig] * p0z[ig]; + } + } + } + + for (j = 1; j <= lj; j++) { + for (i = 0; i <= nmax - j; i++) { + p0x = gx + j * dj + i * di; + p0y = gy + j * dj + i * di; + p0z = gz + j * dj + i * di; + p1x = p0x - dj; + p1y = p0y - dj; + p1z = p0z - dj; + p2x = p1x + di; + p2y = p1y + di; + p2z = p1z + di; + + for (n = 0; n < nroots; n++) { +#pragma GCC ivdep + for (ig = 0; ig < bgrids; ig++) { + p0x[ig+GRID_BLKSIZE*n] = p2x[ig+GRID_BLKSIZE*n] + rirj[0] * p1x[ig+GRID_BLKSIZE*n]; + p0y[ig+GRID_BLKSIZE*n] = p2y[ig+GRID_BLKSIZE*n] + rirj[1] * p1y[ig+GRID_BLKSIZE*n]; + p0z[ig+GRID_BLKSIZE*n] = p2z[ig+GRID_BLKSIZE*n] + rirj[2] * p1z[ig+GRID_BLKSIZE*n]; + } } + } } + return 1; +} + +void CINTgout1e_grids(dtype *gout, dtype *g, FINT *idx, + CINTEnvVars *envs, FINT gout_empty) +{ + FINT ngrids = envs->ngrids; + FINT bgrids = MIN(ngrids - envs->grids_offset, GRID_BLKSIZE); + FINT nroots = envs->nrys_roots; + FINT nf = envs->nf; + FINT i, n, ig; + dtype *gx, *gy, *gz; + dtype s[GRID_BLKSIZE]; + + if (gout_empty) { + for (n = 0; n < nf; n++, idx+=3) { + gx = g + idx[0]; + gy = g + idx[1]; + gz = g + idx[2]; + for (ig = 0; ig < bgrids; ig++) { + s[ig] = 0; + } + for (i = 0; i < nroots; i++) { + for (ig = 0; ig < bgrids; ig++) { + s[ig] += gx[ig+GRID_BLKSIZE*i] * gy[ig+GRID_BLKSIZE*i] * gz[ig+GRID_BLKSIZE*i]; + } + } + for (ig = 0; ig < bgrids; ig++) { + gout[ig+bgrids*n] = s[ig]; + } + } + } else { + for (n = 0; n < nf; n++, idx+=3) { + gx = g + idx[0]; + gy = g + idx[1]; + gz = g + idx[2]; + for (ig = 0; ig < bgrids; ig++) { + s[ig] = 0; + } + for (i = 0; i < nroots; i++) { + for (ig = 0; ig < bgrids; ig++) { + s[ig] += gx[ig+GRID_BLKSIZE*i] * gy[ig+GRID_BLKSIZE*i] * gz[ig+GRID_BLKSIZE*i]; + } + } + for (ig = 0; ig < bgrids; ig++) { + gout[ig+bgrids*n] += s[ig]; + } + } + } +} + +void CINTnabla1i_grids(dtype *f, dtype *g, + FINT li, FINT lj, CINTEnvVars *envs) +{ + FINT ngrids = envs->ngrids; + FINT bgrids = MIN(ngrids - envs->grids_offset, GRID_BLKSIZE); + FINT nroots = envs->nrys_roots; + const FINT di = envs->g_stride_i; + const FINT dj = envs->g_stride_j; + const dtype ai2 = -2 * envs->ai[0]; + FINT i, j, n, ig, ptr; + const dtype *gx = g; + const dtype *gy = g + envs->g_size; + const dtype *gz = g + envs->g_size * 2; + dtype *fx = f; + dtype *fy = f + envs->g_size; + dtype *fz = f + envs->g_size * 2; + + for (j = 0; j <= lj; j++) { + + for (n = 0; n < nroots; n++) { + ptr = dj * j + n * GRID_BLKSIZE; +#pragma GCC ivdep + for (ig = ptr; ig < ptr+bgrids; ig++) { + fx[ig] = ai2 * gx[ig+di]; + fy[ig] = ai2 * gy[ig+di]; + fz[ig] = ai2 * gz[ig+di]; + } + } + + for (i = 1; i <= li; i++) { + for (n = 0; n < nroots; n++) { + ptr = dj * j + di * i + n * GRID_BLKSIZE; +#pragma GCC ivdep + for (ig = ptr; ig < ptr+bgrids; ig++) { + fx[ig] = i * gx[ig-di] + ai2 * gx[ig+di]; + fy[ig] = i * gy[ig-di] + ai2 * gy[ig+di]; + fz[ig] = i * gz[ig-di] + ai2 * gz[ig+di]; + } + } } + } +} + +void CINTnabla1j_grids(dtype *f, dtype *g, + FINT li, FINT lj, CINTEnvVars *envs) +{ + FINT ngrids = envs->ngrids; + FINT bgrids = MIN(ngrids - envs->grids_offset, GRID_BLKSIZE); + FINT nroots = envs->nrys_roots; + const FINT di = envs->g_stride_i; + const FINT dj = envs->g_stride_j; + const dtype aj2 = -2 * envs->aj[0]; + FINT i, j, n, ig, ptr; + const dtype *gx = g; + const dtype *gy = g + envs->g_size; + const dtype *gz = g + envs->g_size * 2; + dtype *fx = f; + dtype *fy = f + envs->g_size; + dtype *fz = f + envs->g_size * 2; + + + for (i = 0; i <= li; i++) { + for (n = 0; n < nroots; n++) { + ptr = di * i + n * GRID_BLKSIZE; +#pragma GCC ivdep + for (ig = ptr; ig < ptr+bgrids; ig++) { + fx[ig] = aj2 * gx[ig+dj]; + fy[ig] = aj2 * gy[ig+dj]; + fz[ig] = aj2 * gz[ig+dj]; + } + } } + + for (j = 1; j <= lj; j++) { + for (i = 0; i <= li; i++) { + for (n = 0; n < nroots; n++) { + ptr = dj * j + di * i + n * GRID_BLKSIZE; +#pragma GCC ivdep + for (ig = ptr; ig < ptr+bgrids; ig++) { + fx[ig] = j * gx[ig-dj] + aj2 * gx[ig+dj]; + fy[ig] = j * gy[ig-dj] + aj2 * gy[ig+dj]; + fz[ig] = j * gz[ig-dj] + aj2 * gz[ig+dj]; + } + } } } +} + +void CINTx1i_grids(dtype *f, dtype *g, dtype *ri, + FINT li, FINT lj, CINTEnvVars *envs) +{ + FINT ngrids = envs->ngrids; + FINT bgrids = MIN(ngrids - envs->grids_offset, GRID_BLKSIZE); + FINT nroots = envs->nrys_roots; + FINT i, j, n, ig, ptr; + const FINT di = envs->g_stride_i; + const FINT dj = envs->g_stride_j; + const dtype *gx = g; + const dtype *gy = g + envs->g_size; + const dtype *gz = g + envs->g_size * 2; + dtype *fx = f; + dtype *fy = f + envs->g_size; + dtype *fz = f + envs->g_size * 2; + + for (j = 0; j <= lj; j++) { + for (i = 0; i <= li; i++) { + for (n = 0; n < nroots; n++) { + ptr = dj * j + di * i + n * GRID_BLKSIZE; +#pragma GCC ivdep + for (ig = ptr; ig < ptr+bgrids; ig++) { + fx[ig] = gx[ig+di] + ri[0] * gx[ig]; + fy[ig] = gy[ig+di] + ri[1] * gy[ig]; + fz[ig] = gz[ig+di] + ri[2] * gz[ig]; + } + } } } +} + +void CINTx1j_grids(dtype *f, dtype *g, dtype *rj, + FINT li, FINT lj, CINTEnvVars *envs) +{ + FINT ngrids = envs->ngrids; + FINT bgrids = MIN(ngrids - envs->grids_offset, GRID_BLKSIZE); + FINT nroots = envs->nrys_roots; + FINT i, j, n, ig, ptr; + const FINT di = envs->g_stride_i; + const FINT dj = envs->g_stride_j; + const dtype *gx = g; + const dtype *gy = g + envs->g_size; + const dtype *gz = g + envs->g_size * 2; + dtype *fx = f; + dtype *fy = f + envs->g_size; + dtype *fz = f + envs->g_size * 2; + + for (j = 0; j <= lj; j++) { + for (i = 0; i <= li; i++) { + for (n = 0; n < nroots; n++) { + ptr = dj * j + di * i + n * GRID_BLKSIZE; +#pragma GCC ivdep + for (ig = ptr; ig < ptr+bgrids; ig++) { + fx[ig] = gx[ig+dj] + rj[0] * gx[ig]; + fy[ig] = gy[ig+dj] + rj[1] * gy[ig]; + fz[ig] = gz[ig+dj] + rj[2] * gz[ig]; + } + } } } +} + + +//#include +#include +#include +#include + +#define DEF_GXYZ(type, G, GX, GY, GZ) \ + type *GX = G; \ + type *GY = G + envs->g_size; \ + type *GZ = G + envs->g_size * 2 + +#define realbas bas + +int version_f_g0_2d4d = -1; + +void CINTinit_int2e_EnvVars(CINTEnvVars *envs, FINT *ng, FINT *shls, + FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) +{ + envs->natm = natm; + envs->nbas = nbas; + envs->atm = atm; + envs->bas = bas; + envs->env = env; + envs->shls = shls; + + FINT i_sh = shls[0]; + FINT j_sh = shls[1]; + FINT k_sh = shls[2]; + FINT l_sh = shls[3]; + envs->i_l = bas(ANG_OF, i_sh); + envs->j_l = bas(ANG_OF, j_sh); + envs->k_l = bas(ANG_OF, k_sh); + envs->l_l = bas(ANG_OF, l_sh); + envs->x_ctr[0] = bas(NCTR_OF, i_sh); + envs->x_ctr[1] = bas(NCTR_OF, j_sh); + envs->x_ctr[2] = bas(NCTR_OF, k_sh); + envs->x_ctr[3] = bas(NCTR_OF, l_sh); + envs->nfi = (envs->i_l+1)*(envs->i_l+2)/2; + envs->nfj = (envs->j_l+1)*(envs->j_l+2)/2; + envs->nfk = (envs->k_l+1)*(envs->k_l+2)/2; + envs->nfl = (envs->l_l+1)*(envs->l_l+2)/2; + envs->nf = envs->nfi * envs->nfk * envs->nfl * envs->nfj; + + envs->ri = env + atm(PTR_COORD, bas(ATOM_OF, i_sh)); + envs->rj = env + atm(PTR_COORD, bas(ATOM_OF, j_sh)); + envs->rk = env + atm(PTR_COORD, bas(ATOM_OF, k_sh)); + envs->rl = env + atm(PTR_COORD, bas(ATOM_OF, l_sh)); + + envs->common_factor = (M_PI*M_PI*M_PI)*2/SQRTPI + * CINTcommon_fac_sp(envs->i_l) * CINTcommon_fac_sp(envs->j_l) + * CINTcommon_fac_sp(envs->k_l) * CINTcommon_fac_sp(envs->l_l); + if (env[PTR_EXPCUTOFF] == 0) { + envs->expcutoff = EXPCUTOFF; + } else { + + envs->expcutoff = MAX(MIN_EXPCUTOFF, env[PTR_EXPCUTOFF]) + 1; + } + + envs->gbits = ng[GSHIFT]; + envs->ncomp_e1 = ng[POS_E1]; + envs->ncomp_e2 = ng[POS_E2]; + envs->ncomp_tensor = ng[TENSOR]; + + envs->li_ceil = envs->i_l + ng[IINC]; + envs->lj_ceil = envs->j_l + ng[JINC]; + envs->lk_ceil = envs->k_l + ng[KINC]; + envs->ll_ceil = envs->l_l + ng[LINC]; + int rys_order =(envs->li_ceil + envs->lj_ceil + envs->lk_ceil + envs->ll_ceil)/2 + 1; + int nrys_roots = rys_order; + dtype omega = env[PTR_RANGE_OMEGA]; + if (omega < 0 && rys_order <= 3) { + nrys_roots *= 2; + } + envs->rys_order = rys_order; + envs->nrys_roots = nrys_roots; + + /*assert(i_sh < SHLS_MAX); + assert(j_sh < SHLS_MAX); + assert(k_sh < SHLS_MAX); + assert(l_sh < SHLS_MAX); + assert(envs->i_l < ANG_MAX); + assert(envs->j_l < ANG_MAX); + assert(envs->k_l < ANG_MAX); + assert(envs->l_l < ANG_MAX); + assert(bas(ATOM_OF,i_sh) >= 0); + assert(bas(ATOM_OF,j_sh) >= 0); + assert(bas(ATOM_OF,k_sh) >= 0); + assert(bas(ATOM_OF,l_sh) >= 0); + assert(bas(ATOM_OF,i_sh) < natm); + assert(bas(ATOM_OF,j_sh) < natm); + assert(bas(ATOM_OF,k_sh) < natm); + assert(bas(ATOM_OF,l_sh) < natm); + assert(rys_order < MXRYSROOTS);*/ + + FINT dli, dlj, dlk, dll; + FINT ibase = envs->li_ceil > envs->lj_ceil; + FINT kbase = envs->lk_ceil > envs->ll_ceil; + if (kbase) { + dlk = envs->lk_ceil + envs->ll_ceil + 1; + dll = envs->ll_ceil + 1; + } else { + dlk = envs->lk_ceil + 1; + dll = envs->lk_ceil + envs->ll_ceil + 1; + } + + if (ibase) { + dli = envs->li_ceil + envs->lj_ceil + 1; + dlj = envs->lj_ceil + 1; + } else { + dli = envs->li_ceil + 1; + dlj = envs->li_ceil + envs->lj_ceil + 1; + } + envs->g_stride_i = nrys_roots; + envs->g_stride_k = nrys_roots * dli; + envs->g_stride_l = nrys_roots * dli * dlk; + envs->g_stride_j = nrys_roots * dli * dlk * dll; + envs->g_size = nrys_roots * dli * dlk * dll * dlj; + + if (kbase) { + envs->g2d_klmax = envs->g_stride_k; + envs->rx_in_rklrx = envs->rk; + envs->rkrl[0] = envs->rk[0] - envs->rl[0]; + envs->rkrl[1] = envs->rk[1] - envs->rl[1]; + envs->rkrl[2] = envs->rk[2] - envs->rl[2]; + } else { + envs->g2d_klmax = envs->g_stride_l; + envs->rx_in_rklrx = envs->rl; + envs->rkrl[0] = envs->rl[0] - envs->rk[0]; + envs->rkrl[1] = envs->rl[1] - envs->rk[1]; + envs->rkrl[2] = envs->rl[2] - envs->rk[2]; + } + + if (ibase) { + envs->g2d_ijmax = envs->g_stride_i; + envs->rx_in_rijrx = envs->ri; + envs->rirj[0] = envs->ri[0] - envs->rj[0]; + envs->rirj[1] = envs->ri[1] - envs->rj[1]; + envs->rirj[2] = envs->ri[2] - envs->rj[2]; + } else { + envs->g2d_ijmax = envs->g_stride_j; + envs->rx_in_rijrx = envs->rj; + envs->rirj[0] = envs->rj[0] - envs->ri[0]; + envs->rirj[1] = envs->rj[1] - envs->ri[1]; + envs->rirj[2] = envs->rj[2] - envs->ri[2]; + } + + + #ifdef __cplusplus + if (rys_order <= 2) { + envs->f_g0_2d4d = (void (*)(...))&CINTg0_2e_2d4d_unrolled; + version_f_g0_2d4d = 0; + if (rys_order != nrys_roots) { + envs->f_g0_2d4d = (void (*)(...))&CINTsrg0_2e_2d4d_unrolled; + version_f_g0_2d4d = 1; + } + } else if (kbase) { + if (ibase) { + envs->f_g0_2d4d = (void (*)(...))&CINTg0_2e_ik2d4d; + version_f_g0_2d4d = 2; + } else { + envs->f_g0_2d4d = (void (*)(...))&CINTg0_2e_kj2d4d; + version_f_g0_2d4d = 3; + } + } else { + if (ibase) { + envs->f_g0_2d4d = (void (*)(...))&CINTg0_2e_il2d4d; + version_f_g0_2d4d = 4; + } else { + envs->f_g0_2d4d = (void (*)(...))&CINTg0_2e_lj2d4d; + version_f_g0_2d4d = 5; + } + } + envs->f_g0_2e = (int (*)(...))&CINTg0_2e; + #else + if (rys_order <= 2) { + envs->f_g0_2d4d = &CINTg0_2e_2d4d_unrolled; + if (rys_order != nrys_roots) { + envs->f_g0_2d4d = &CINTsrg0_2e_2d4d_unrolled; + } + } else if (kbase) { + if (ibase) { + envs->f_g0_2d4d = &CINTg0_2e_ik2d4d; + } else { + envs->f_g0_2d4d = &CINTg0_2e_kj2d4d; + } + } else { + if (ibase) { + envs->f_g0_2d4d = &CINTg0_2e_il2d4d; + } else { + envs->f_g0_2d4d = &CINTg0_2e_lj2d4d; + } + } + envs->f_g0_2e = &CINTg0_2e; + + #endif +} + +void CINTg2e_index_xyz(FINT *idx, const CINTEnvVars *envs) +{ + const FINT i_l = envs->i_l; + const FINT j_l = envs->j_l; + const FINT k_l = envs->k_l; + const FINT l_l = envs->l_l; + const FINT nfi = envs->nfi; + const FINT nfj = envs->nfj; + const FINT nfk = envs->nfk; + const FINT nfl = envs->nfl; + const FINT di = envs->g_stride_i; + const FINT dk = envs->g_stride_k; + const FINT dl = envs->g_stride_l; + const FINT dj = envs->g_stride_j; + FINT i, j, k, l, n; + FINT ofx, ofkx, oflx; + FINT ofy, ofky, ofly; + FINT ofz, ofkz, oflz; + FINT i_nx[CART_MAX], i_ny[CART_MAX], i_nz[CART_MAX]; + FINT j_nx[CART_MAX], j_ny[CART_MAX], j_nz[CART_MAX]; + FINT k_nx[CART_MAX], k_ny[CART_MAX], k_nz[CART_MAX]; + FINT l_nx[CART_MAX], l_ny[CART_MAX], l_nz[CART_MAX]; + + CINTcart_comp(i_nx, i_ny, i_nz, i_l); + CINTcart_comp(j_nx, j_ny, j_nz, j_l); + CINTcart_comp(k_nx, k_ny, k_nz, k_l); + CINTcart_comp(l_nx, l_ny, l_nz, l_l); + + ofx = 0; + ofy = envs->g_size; + ofz = envs->g_size * 2; + n = 0; + for (j = 0; j < nfj; j++) { + for (l = 0; l < nfl; l++) { + oflx = ofx + dj * j_nx[j] + dl * l_nx[l]; + ofly = ofy + dj * j_ny[j] + dl * l_ny[l]; + oflz = ofz + dj * j_nz[j] + dl * l_nz[l]; + for (k = 0; k < nfk; k++) { + ofkx = oflx + dk * k_nx[k]; + ofky = ofly + dk * k_ny[k]; + ofkz = oflz + dk * k_nz[k]; + switch (i_l) { + case 0: + idx[n+0] = ofkx; + idx[n+1] = ofky; + idx[n+2] = ofkz; + n += 3; + break; + case 1: + idx[n+0] = ofkx + di; + idx[n+1] = ofky; + idx[n+2] = ofkz; + idx[n+3] = ofkx; + idx[n+4] = ofky + di; + idx[n+5] = ofkz; + idx[n+6] = ofkx; + idx[n+7] = ofky; + idx[n+8] = ofkz + di; + n += 9; + break; + case 2: + idx[n+0 ] = ofkx + di*2; + idx[n+1 ] = ofky; + idx[n+2 ] = ofkz; + idx[n+3 ] = ofkx + di; + idx[n+4 ] = ofky + di; + idx[n+5 ] = ofkz; + idx[n+6 ] = ofkx + di; + idx[n+7 ] = ofky; + idx[n+8 ] = ofkz + di; + idx[n+9 ] = ofkx; + idx[n+10] = ofky + di*2; + idx[n+11] = ofkz; + idx[n+12] = ofkx; + idx[n+13] = ofky + di; + idx[n+14] = ofkz + di; + idx[n+15] = ofkx; + idx[n+16] = ofky; + idx[n+17] = ofkz + di*2; + n += 18; + break; + default: + for (i = 0; i < nfi; i++) { + idx[n+0] = ofkx + di * i_nx[i]; + idx[n+1] = ofky + di * i_ny[i]; + idx[n+2] = ofkz + di * i_nz[i]; + n += 3; + } + } + } + } + } +} + + +void CINTg0_2e_2d(dtype *g, Rys2eT *bc, CINTEnvVars *envs) +{ + const FINT nroots = envs->nrys_roots; + const FINT nmax = envs->li_ceil + envs->lj_ceil; + const FINT mmax = envs->lk_ceil + envs->ll_ceil; + const FINT dm = envs->g2d_klmax; + const FINT dn = envs->g2d_ijmax; + FINT i, j, m, n, off; + DEF_GXYZ(dtype, g, gx, gy, gz); + dtype *p0x, *p0y, *p0z; + dtype *p1x, *p1y, *p1z; + dtype nb1, mb0; + + for (i = 0; i < nroots; i++) { + gx[i] = 1; + gy[i] = 1; + + } + + dtype s0x, s1x, s2x, t0x, t1x; + dtype s0y, s1y, s2y, t0y, t1y; + dtype s0z, s1z, s2z, t0z, t1z; + dtype c00x, c00y, c00z, c0px, c0py, c0pz, b10, b01, b00; + for (i = 0; i < nroots; i++) { + c00x = bc->c00x[i]; + c00y = bc->c00y[i]; + c00z = bc->c00z[i]; + c0px = bc->c0px[i]; + c0py = bc->c0py[i]; + c0pz = bc->c0pz[i]; + b10 = bc->b10[i]; + b01 = bc->b01[i]; + b00 = bc->b00[i]; + if (nmax > 0) { + + + + s0x = gx[i]; + s0y = gy[i]; + s0z = gz[i]; + s1x = c00x * s0x; + s1y = c00y * s0y; + s1z = c00z * s0z; + gx[i+dn] = s1x; + gy[i+dn] = s1y; + gz[i+dn] = s1z; + for (n = 1; n < nmax; ++n) { + s2x = c00x * s1x + n * b10 * s0x; + s2y = c00y * s1y + n * b10 * s0y; + s2z = c00z * s1z + n * b10 * s0z; + gx[i+(n+1)*dn] = s2x; + gy[i+(n+1)*dn] = s2y; + gz[i+(n+1)*dn] = s2z; + s0x = s1x; + s0y = s1y; + s0z = s1z; + s1x = s2x; + s1y = s2y; + s1z = s2z; + } + } + + if (mmax > 0) { + + + + s0x = gx[i]; + s0y = gy[i]; + s0z = gz[i]; + s1x = c0px * s0x; + s1y = c0py * s0y; + s1z = c0pz * s0z; + gx[i+dm] = s1x; + gy[i+dm] = s1y; + gz[i+dm] = s1z; + for (m = 1; m < mmax; ++m) { + s2x = c0px * s1x + m * b01 * s0x; + s2y = c0py * s1y + m * b01 * s0y; + s2z = c0pz * s1z + m * b01 * s0z; + gx[i+(m+1)*dm] = s2x; + gy[i+(m+1)*dm] = s2y; + gz[i+(m+1)*dm] = s2z; + s0x = s1x; + s0y = s1y; + s0z = s1z; + s1x = s2x; + s1y = s2y; + s1z = s2z; + } + + if (nmax > 0) { + + + + + s0x = gx[i+dn]; + s0y = gy[i+dn]; + s0z = gz[i+dn]; + s1x = c0px * s0x + b00 * gx[i]; + s1y = c0py * s0y + b00 * gy[i]; + s1z = c0pz * s0z + b00 * gz[i]; + gx[i+dn+dm] = s1x; + gy[i+dn+dm] = s1y; + gz[i+dn+dm] = s1z; + for (m = 1; m < mmax; ++m) { + s2x = c0px*s1x + m*b01*s0x + b00*gx[i+m*dm]; + s2y = c0py*s1y + m*b01*s0y + b00*gy[i+m*dm]; + s2z = c0pz*s1z + m*b01*s0z + b00*gz[i+m*dm]; + gx[i+dn+(m+1)*dm] = s2x; + gy[i+dn+(m+1)*dm] = s2y; + gz[i+dn+(m+1)*dm] = s2z; + s0x = s1x; + s0y = s1y; + s0z = s1z; + s1x = s2x; + s1y = s2y; + s1z = s2z; + } + } + } + + + + + for (m = 1; m <= mmax; ++m) { + off = m * dm; + j = off + i; + s0x = gx[j]; + s0y = gy[j]; + s0z = gz[j]; + s1x = gx[j + dn]; + s1y = gy[j + dn]; + s1z = gz[j + dn]; + for (n = 1; n < nmax; ++n) { + s2x = c00x*s1x + n*b10*s0x + m*b00*gx[j+n*dn-dm]; + s2y = c00y*s1y + n*b10*s0y + m*b00*gy[j+n*dn-dm]; + s2z = c00z*s1z + n*b10*s0z + m*b00*gz[j+n*dn-dm]; + gx[j+(n+1)*dn] = s2x; + gy[j+(n+1)*dn] = s2y; + gz[j+(n+1)*dn] = s2z; + s0x = s1x; + s0y = s1y; + s0z = s1z; + s1x = s2x; + s1y = s2y; + s1z = s2z; + } + } + } +} + + + + +void CINTg0_lj2d_4d(dtype * g, CINTEnvVars *envs) +{ + FINT li = envs->li_ceil; + FINT lk = envs->lk_ceil; + if (li == 0 && lk == 0) { + return; + } + FINT nmax = envs->li_ceil + envs->lj_ceil; + FINT mmax = envs->lk_ceil + envs->ll_ceil; + + FINT lj = envs->lj_ceil; + FINT nroots = envs->nrys_roots; + FINT i, j, k, l, ptr, n; + FINT di = envs->g_stride_i; + FINT dk = envs->g_stride_k; + FINT dl = envs->g_stride_l; + FINT dj = envs->g_stride_j; + dtype *rirj = envs->rirj; + dtype *rkrl = envs->rkrl; + DEF_GXYZ(dtype, g, gx, gy, gz); + dtype *p1x, *p1y, *p1z, *p2x, *p2y, *p2z; + dtype rx, ry, rz; + + + rx = rirj[0]; + ry = rirj[1]; + rz = rirj[2]; + p1x = gx - di; + p1y = gy - di; + p1z = gz - di; + p2x = gx - di + dj; + p2y = gy - di + dj; + p2z = gz - di + dj; + for (i = 1; i <= li; i++) { + for (j = 0; j <= nmax-i; j++) { + for (l = 0; l <= mmax; l++) { + ptr = j*dj + l*dl + i*di; + for (n = ptr; n < ptr+nroots; n++) { + gx[n] = rx * p1x[n] + p2x[n]; + gy[n] = ry * p1y[n] + p2y[n]; + gz[n] = rz * p1z[n] + p2z[n]; + } + } } } + + + rx = rkrl[0]; + ry = rkrl[1]; + rz = rkrl[2]; + p1x = gx - dk; + p1y = gy - dk; + p1z = gz - dk; + p2x = gx - dk + dl; + p2y = gy - dk + dl; + p2z = gz - dk + dl; + for (j = 0; j <= lj; j++) { + for (k = 1; k <= lk; k++) { + for (l = 0; l <= mmax-k; l++) { + ptr = j*dj + l*dl + k*dk; + for (n = ptr; n < ptr+dk; n++) { + gx[n] = rx * p1x[n] + p2x[n]; + gy[n] = ry * p1y[n] + p2y[n]; + gz[n] = rz * p1z[n] + p2z[n]; + } + } } } +} + + +void CINTg0_kj2d_4d(dtype *g, CINTEnvVars *envs) +{ + FINT li = envs->li_ceil; + FINT ll = envs->ll_ceil; + if (li == 0 && ll == 0) { + return; + } + FINT nmax = envs->li_ceil + envs->lj_ceil; + FINT mmax = envs->lk_ceil + envs->ll_ceil; + + FINT lj = envs->lj_ceil; + FINT nroots = envs->nrys_roots; + FINT i, j, k, l, ptr, n; + FINT di = envs->g_stride_i; + FINT dk = envs->g_stride_k; + FINT dl = envs->g_stride_l; + FINT dj = envs->g_stride_j; + dtype *rirj = envs->rirj; + dtype *rkrl = envs->rkrl; + DEF_GXYZ(dtype, g, gx, gy, gz); + dtype *p1x, *p1y, *p1z, *p2x, *p2y, *p2z; + dtype rx, ry, rz; + + + rx = rirj[0]; + ry = rirj[1]; + rz = rirj[2]; + p1x = gx - di; + p1y = gy - di; + p1z = gz - di; + p2x = gx - di + dj; + p2y = gy - di + dj; + p2z = gz - di + dj; + for (i = 1; i <= li; i++) { + for (j = 0; j <= nmax-i; j++) { + for (k = 0; k <= mmax; k++) { + ptr = j*dj + k*dk + i*di; + for (n = ptr; n < ptr+nroots; n++) { + gx[n] = rx * p1x[n] + p2x[n]; + gy[n] = ry * p1y[n] + p2y[n]; + gz[n] = rz * p1z[n] + p2z[n]; + } + } } } + + + rx = rkrl[0]; + ry = rkrl[1]; + rz = rkrl[2]; + p1x = gx - dl; + p1y = gy - dl; + p1z = gz - dl; + p2x = gx - dl + dk; + p2y = gy - dl + dk; + p2z = gz - dl + dk; + for (j = 0; j <= lj; j++) { + for (l = 1; l <= ll; l++) { + for (k = 0; k <= mmax-l; k++) { + ptr = j*dj + l*dl + k*dk; + for (n = ptr; n < ptr+dk; n++) { + gx[n] = rx * p1x[n] + p2x[n]; + gy[n] = ry * p1y[n] + p2y[n]; + gz[n] = rz * p1z[n] + p2z[n]; + } + } } } +} + + +void CINTg0_il2d_4d(dtype *g, CINTEnvVars *envs) +{ + FINT lk = envs->lk_ceil; + FINT lj = envs->lj_ceil; + if (lj == 0 && lk == 0) { + return; + } + FINT nmax = envs->li_ceil + envs->lj_ceil; + FINT mmax = envs->lk_ceil + envs->ll_ceil; + + FINT ll = envs->ll_ceil; + FINT nroots = envs->nrys_roots; + FINT i, j, k, l, ptr, n; + FINT di = envs->g_stride_i; + FINT dk = envs->g_stride_k; + FINT dl = envs->g_stride_l; + FINT dj = envs->g_stride_j; + dtype *rirj = envs->rirj; + dtype *rkrl = envs->rkrl; + DEF_GXYZ(dtype, g, gx, gy, gz); + dtype *p1x, *p1y, *p1z, *p2x, *p2y, *p2z; + dtype rx, ry, rz; + + + rx = rkrl[0]; + ry = rkrl[1]; + rz = rkrl[2]; + p1x = gx - dk; + p1y = gy - dk; + p1z = gz - dk; + p2x = gx - dk + dl; + p2y = gy - dk + dl; + p2z = gz - dk + dl; + for (k = 1; k <= lk; k++) { + for (l = 0; l <= mmax-k; l++) { + for (i = 0; i <= nmax; i++) { + ptr = l*dl + k*dk + i*di; + for (n = ptr; n < ptr+nroots; n++) { + gx[n] = rx * p1x[n] + p2x[n]; + gy[n] = ry * p1y[n] + p2y[n]; + gz[n] = rz * p1z[n] + p2z[n]; + } + } } } + + + rx = rirj[0]; + ry = rirj[1]; + rz = rirj[2]; + p1x = gx - dj; + p1y = gy - dj; + p1z = gz - dj; + p2x = gx - dj + di; + p2y = gy - dj + di; + p2z = gz - dj + di; + for (j = 1; j <= lj; j++) { + for (l = 0; l <= ll; l++) { + for (k = 0; k <= lk; k++) { + ptr = j*dj + l*dl + k*dk; + for (n = ptr; n < ptr+dk-di*j; n++) { + gx[n] = rx * p1x[n] + p2x[n]; + gy[n] = ry * p1y[n] + p2y[n]; + gz[n] = rz * p1z[n] + p2z[n]; + } + } } } +} + + +void CINTg0_ik2d_4d(dtype *g, CINTEnvVars *envs) +{ + FINT lj = envs->lj_ceil; + FINT ll = envs->ll_ceil; + if (lj == 0 && ll == 0) { + return; + } + FINT nmax = envs->li_ceil + envs->lj_ceil; + FINT mmax = envs->lk_ceil + envs->ll_ceil; + + FINT lk = envs->lk_ceil; + FINT nroots = envs->nrys_roots; + FINT i, j, k, l, ptr, n; + FINT di = envs->g_stride_i; + FINT dk = envs->g_stride_k; + FINT dl = envs->g_stride_l; + FINT dj = envs->g_stride_j; + dtype *rirj = envs->rirj; + dtype *rkrl = envs->rkrl; + DEF_GXYZ(dtype, g, gx, gy, gz); + dtype *p1x, *p1y, *p1z, *p2x, *p2y, *p2z; + dtype rx, ry, rz; + + + rx = rkrl[0]; + ry = rkrl[1]; + rz = rkrl[2]; + p1x = gx - dl; + p1y = gy - dl; + p1z = gz - dl; + p2x = gx - dl + dk; + p2y = gy - dl + dk; + p2z = gz - dl + dk; + for (l = 1; l <= ll; l++) { + + + for (k = 0; k <= mmax-l; k++) { + for (i = 0; i <= nmax; i++) { + ptr = l*dl + k*dk + i*di; + for (n = ptr; n < ptr+nroots; n++) { + gx[n] = rx * p1x[n] + p2x[n]; + gy[n] = ry * p1y[n] + p2y[n]; + gz[n] = rz * p1z[n] + p2z[n]; + } + } } + } + + + rx = rirj[0]; + ry = rirj[1]; + rz = rirj[2]; + p1x = gx - dj; + p1y = gy - dj; + p1z = gz - dj; + p2x = gx - dj + di; + p2y = gy - dj + di; + p2z = gz - dj + di; + for (j = 1; j <= lj; j++) { + for (l = 0; l <= ll; l++) { + for (k = 0; k <= lk; k++) { + ptr = j*dj + l*dl + k*dk; + for (n = ptr; n < ptr+dk-di*j; n++) { + gx[n] = rx * p1x[n] + p2x[n]; + gy[n] = ry * p1y[n] + p2y[n]; + gz[n] = rz * p1z[n] + p2z[n]; + } + } } } +} + + +static inline void _g0_2d4d_0000(dtype *g, Rys2eT *bc, CINTEnvVars *envs) +{ + g[0] = 1; + g[1] = 1; + +} + + +static inline void _g0_2d4d_0001(dtype *g, Rys2eT *bc, CINTEnvVars *envs) +{ + dtype *cpx = bc->c0px; + dtype *cpy = bc->c0py; + dtype *cpz = bc->c0pz; + g[0] = 1; + g[1] = cpx[0]; + g[2] = 1; + g[3] = cpy[0]; + + g[5] = cpz[0] * g[4]; +} + + +static inline void _g0_2d4d_0002(dtype *g, Rys2eT *bc, CINTEnvVars *envs) +{ + dtype *cpx = bc->c0px; + dtype *cpy = bc->c0py; + dtype *cpz = bc->c0pz; + dtype *b01 = bc->b01; + g[0] = 1; + g[1] = 1; + g[2] = cpx[0]; + g[3] = cpx[1]; + g[4] = cpx[0] * cpx[0] + b01[0]; + g[5] = cpx[1] * cpx[1] + b01[1]; + g[6] = 1; + g[7] = 1; + g[8] = cpy[0]; + g[9] = cpy[1]; + g[10] = cpy[0] * cpy[0] + b01[0]; + g[11] = cpy[1] * cpy[1] + b01[1]; + + + g[14] = cpz[0] * g[12]; + g[15] = cpz[1] * g[13]; + g[16] = cpz[0] * g[14] + b01[0] * g[12]; + g[17] = cpz[1] * g[15] + b01[1] * g[13]; +} + + +static inline void _g0_2d4d_0003(dtype *g, Rys2eT *bc, CINTEnvVars *envs) +{ + dtype *cpx = bc->c0px; + dtype *cpy = bc->c0py; + dtype *cpz = bc->c0pz; + dtype *b01 = bc->b01; + g[0] = 1; + g[1] = 1; + g[2] = cpx[0]; + g[3] = cpx[1]; + g[4] = cpx[0] * cpx[0] + b01[0]; + g[5] = cpx[1] * cpx[1] + b01[1]; + g[6] = cpx[0] * (g[4] + 2 * b01[0]); + g[7] = cpx[1] * (g[5] + 2 * b01[1]); + g[8] = 1; + g[9] = 1; + g[10] = cpy[0]; + g[11] = cpy[1]; + g[12] = cpy[0] * cpy[0] + b01[0]; + g[13] = cpy[1] * cpy[1] + b01[1]; + g[14] = cpy[0] * (g[12] + 2 * b01[0]); + g[15] = cpy[1] * (g[13] + 2 * b01[1]); + + + g[18] = cpz[0] * g[16]; + g[19] = cpz[1] * g[17]; + g[20] = cpz[0] * g[18] + b01[0] * g[16]; + g[21] = cpz[1] * g[19] + b01[1] * g[17]; + g[22] = cpz[0] * g[20] + 2 * b01[0] * g[18]; + g[23] = cpz[1] * g[21] + 2 * b01[1] * g[19]; +} + + +static inline void _g0_2d4d_0010(dtype *g, Rys2eT *bc, CINTEnvVars *envs) +{ + dtype *cpx = bc->c0px; + dtype *cpy = bc->c0py; + dtype *cpz = bc->c0pz; + g[0] = 1; + g[1] = cpx[0]; + g[2] = 1; + g[3] = cpy[0]; + + g[5] = cpz[0] * g[4]; +} + + +static inline void _g0_2d4d_0011(dtype *g, Rys2eT *bc, CINTEnvVars *envs) +{ + dtype *cpx = bc->c0px; + dtype *cpy = bc->c0py; + dtype *cpz = bc->c0pz; + dtype *b01 = bc->b01; + dtype xkxl = envs->rkrl[0]; + dtype ykyl = envs->rkrl[1]; + dtype zkzl = envs->rkrl[2]; + g[0] = 1; + g[1] = 1; + g[4] = cpx[0]; + g[5] = cpx[1]; + g[6] = cpx[0] * (xkxl + cpx[0]) + b01[0]; + g[7] = cpx[1] * (xkxl + cpx[1]) + b01[1]; + g[2] = xkxl + cpx[0]; + g[3] = xkxl + cpx[1]; + g[12] = 1; + g[13] = 1; + g[16] = cpy[0]; + g[17] = cpy[1]; + g[18] = cpy[0] * (ykyl + cpy[0]) + b01[0]; + g[19] = cpy[1] * (ykyl + cpy[1]) + b01[1]; + g[14] = ykyl + cpy[0]; + g[15] = ykyl + cpy[1]; + + + g[28] = cpz[0] * g[24]; + g[29] = cpz[1] * g[25]; + g[30] = g[28] * (zkzl + cpz[0]) + b01[0] * g[24]; + g[31] = g[29] * (zkzl + cpz[1]) + b01[1] * g[25]; + g[26] = g[24] * (zkzl + cpz[0]); + g[27] = g[25] * (zkzl + cpz[1]); +} + +static inline void _g0_2d4d_0012(dtype *g, Rys2eT *bc, CINTEnvVars *envs) +{ + dtype *cpx = bc->c0px; + dtype *cpy = bc->c0py; + dtype *cpz = bc->c0pz; + dtype *b01 = bc->b01; + dtype xkxl = envs->rkrl[0]; + dtype ykyl = envs->rkrl[1]; + dtype zkzl = envs->rkrl[2]; + g[0] = 1; + g[1] = 1; + g[4] = cpx[0]; + g[5] = cpx[1]; + g[8] = cpx[0] * cpx[0] + b01[0]; + g[9] = cpx[1] * cpx[1] + b01[1]; + g[10] = g[8] * (xkxl + cpx[0]) + cpx[0] * 2 * b01[0]; + g[11] = g[9] * (xkxl + cpx[1]) + cpx[1] * 2 * b01[1]; + g[6] = cpx[0] * (xkxl + cpx[0]) + b01[0]; + g[7] = cpx[1] * (xkxl + cpx[1]) + b01[1]; + g[2] = xkxl + cpx[0]; + g[3] = xkxl + cpx[1]; + g[16] = 1; + g[17] = 1; + g[20] = cpy[0]; + g[21] = cpy[1]; + g[24] = cpy[0] * cpy[0] + b01[0]; + g[25] = cpy[1] * cpy[1] + b01[1]; + g[26] = g[24] * (ykyl + cpy[0]) + cpy[0] * 2 * b01[0]; + g[27] = g[25] * (ykyl + cpy[1]) + cpy[1] * 2 * b01[1]; + g[22] = cpy[0] * (ykyl + cpy[0]) + b01[0]; + g[23] = cpy[1] * (ykyl + cpy[1]) + b01[1]; + g[18] = ykyl + cpy[0]; + g[19] = ykyl + cpy[1]; + + + g[36] = cpz[0] * g[32]; + g[37] = cpz[1] * g[33]; + g[40] = cpz[0] * g[36] + b01[0] * g[32]; + g[41] = cpz[1] * g[37] + b01[1] * g[33]; + g[42] = g[40] * (zkzl + cpz[0]) + 2 * b01[0] * g[36]; + g[43] = g[41] * (zkzl + cpz[1]) + 2 * b01[1] * g[37]; + g[38] = g[36] * (zkzl + cpz[0]) + b01[0] * g[32]; + g[39] = g[37] * (zkzl + cpz[1]) + b01[1] * g[33]; + g[34] = g[32] * (zkzl + cpz[0]); + g[35] = g[33] * (zkzl + cpz[1]); +} + +static inline void _g0_2d4d_0020(dtype *g, Rys2eT *bc, CINTEnvVars *envs) +{ + dtype *cpx = bc->c0px; + dtype *cpy = bc->c0py; + dtype *cpz = bc->c0pz; + dtype *b01 = bc->b01; + g[0] = 1; + g[1] = 1; + g[2] = cpx[0]; + g[3] = cpx[1]; + g[4] = cpx[0] * cpx[0] + b01[0]; + g[5] = cpx[1] * cpx[1] + b01[1]; + g[6] = 1; + g[7] = 1; + g[8] = cpy[0]; + g[9] = cpy[1]; + g[10] = cpy[0] * cpy[0] + b01[0]; + g[11] = cpy[1] * cpy[1] + b01[1]; + + + g[14] = cpz[0] * g[12]; + g[15] = cpz[1] * g[13]; + g[16] = cpz[0] * g[14] + b01[0] * g[12]; + g[17] = cpz[1] * g[15] + b01[1] * g[13]; +} + +static inline void _g0_2d4d_0021(dtype *g, Rys2eT *bc, CINTEnvVars *envs) +{ + dtype *cpx = bc->c0px; + dtype *cpy = bc->c0py; + dtype *cpz = bc->c0pz; + dtype *b01 = bc->b01; + dtype xkxl = envs->rkrl[0]; + dtype ykyl = envs->rkrl[1]; + dtype zkzl = envs->rkrl[2]; + g[0] = 1; + g[1] = 1; + g[2] = cpx[0]; + g[3] = cpx[1]; + g[4] = cpx[0] * cpx[0] + b01[0]; + g[5] = cpx[1] * cpx[1] + b01[1]; + g[8] = xkxl + cpx[0]; + g[9] = xkxl + cpx[1]; + g[10] = cpx[0] * (xkxl + cpx[0]) + b01[0]; + g[11] = cpx[1] * (xkxl + cpx[1]) + b01[1]; + g[12] = g[4] * (xkxl + cpx[0]) + cpx[0] * 2 * b01[0]; + g[13] = g[5] * (xkxl + cpx[1]) + cpx[1] * 2 * b01[1]; + g[16] = 1; + g[17] = 1; + g[18] = cpy[0]; + g[19] = cpy[1]; + g[20] = cpy[0] * cpy[0] + b01[0]; + g[21] = cpy[1] * cpy[1] + b01[1]; + g[24] = ykyl + cpy[0]; + g[25] = ykyl + cpy[1]; + g[26] = cpy[0] * (ykyl + cpy[0]) + b01[0]; + g[27] = cpy[1] * (ykyl + cpy[1]) + b01[1]; + g[28] = g[20] * (ykyl + cpy[0]) + cpy[0] * 2 * b01[0]; + g[29] = g[21] * (ykyl + cpy[1]) + cpy[1] * 2 * b01[1]; + + + g[34] = cpz[0] * g[32]; + g[35] = cpz[1] * g[33]; + g[36] = cpz[0] * g[34] + b01[0] * g[32]; + g[37] = cpz[1] * g[35] + b01[1] * g[33]; + g[40] = g[32] * (zkzl + cpz[0]); + g[41] = g[33] * (zkzl + cpz[1]); + g[42] = g[34] * (zkzl + cpz[0]) + b01[0] * g[32]; + g[43] = g[35] * (zkzl + cpz[1]) + b01[1] * g[33]; + g[44] = g[36] * (zkzl + cpz[0]) + 2 * b01[0] * g[34]; + g[45] = g[37] * (zkzl + cpz[1]) + 2 * b01[1] * g[35]; +} + +static inline void _g0_2d4d_0030(dtype *g, Rys2eT *bc, CINTEnvVars *envs) +{ + dtype *cpx = bc->c0px; + dtype *cpy = bc->c0py; + dtype *cpz = bc->c0pz; + dtype *b01 = bc->b01; + g[0] = 1; + g[1] = 1; + g[2] = cpx[0]; + g[3] = cpx[1]; + g[4] = cpx[0] * cpx[0] + b01[0]; + g[5] = cpx[1] * cpx[1] + b01[1]; + g[6] = cpx[0] * (g[4] + 2 * b01[0]); + g[7] = cpx[1] * (g[5] + 2 * b01[1]); + g[8] = 1; + g[9] = 1; + g[10] = cpy[0]; + g[11] = cpy[1]; + g[12] = cpy[0] * cpy[0] + b01[0]; + g[13] = cpy[1] * cpy[1] + b01[1]; + g[14] = cpy[0] * (g[12] + 2 * b01[0]); + g[15] = cpy[1] * (g[13] + 2 * b01[1]); + + + g[18] = cpz[0] * g[16]; + g[19] = cpz[1] * g[17]; + g[20] = cpz[0] * g[18] + b01[0] * g[16]; + g[21] = cpz[1] * g[19] + b01[1] * g[17]; + g[22] = cpz[0] * g[20] + 2 * b01[0] * g[18]; + g[23] = cpz[1] * g[21] + 2 * b01[1] * g[19]; +} + +static inline void _g0_2d4d_0100(dtype *g, Rys2eT *bc, CINTEnvVars *envs) +{ + dtype *c0x = bc->c00x; + dtype *c0y = bc->c00y; + dtype *c0z = bc->c00z; + g[0] = 1; + g[1] = c0x[0]; + g[2] = 1; + g[3] = c0y[0]; + + g[5] = c0z[0] * g[4]; +} + +static inline void _g0_2d4d_0101(dtype *g, Rys2eT *bc, CINTEnvVars *envs) +{ + dtype *c0x = bc->c00x; + dtype *c0y = bc->c00y; + dtype *c0z = bc->c00z; + dtype *cpx = bc->c0px; + dtype *cpy = bc->c0py; + dtype *cpz = bc->c0pz; + dtype *b00 = bc->b00; + g[0] = 1; + g[1] = 1; + g[2] = cpx[0]; + g[3] = cpx[1]; + g[4] = c0x[0]; + g[5] = c0x[1]; + g[6] = cpx[0] * c0x[0] + b00[0]; + g[7] = cpx[1] * c0x[1] + b00[1]; + g[8] = 1; + g[9] = 1; + g[10] = cpy[0]; + g[11] = cpy[1]; + g[12] = c0y[0]; + g[13] = c0y[1]; + g[14] = cpy[0] * c0y[0] + b00[0]; + g[15] = cpy[1] * c0y[1] + b00[1]; + + + g[18] = cpz[0] * g[16]; + g[19] = cpz[1] * g[17]; + g[20] = c0z[0] * g[16]; + g[21] = c0z[1] * g[17]; + g[22] = cpz[0] * g[20] + b00[0] * g[16]; + g[23] = cpz[1] * g[21] + b00[1] * g[17]; +} + +static inline void _g0_2d4d_0102(dtype *g, Rys2eT *bc, CINTEnvVars *envs) +{ + dtype *c0x = bc->c00x; + dtype *c0y = bc->c00y; + dtype *c0z = bc->c00z; + dtype *cpx = bc->c0px; + dtype *cpy = bc->c0py; + dtype *cpz = bc->c0pz; + dtype *b00 = bc->b00; + dtype *b01 = bc->b01; + g[0] = 1; + g[1] = 1; + g[2] = cpx[0]; + g[3] = cpx[1]; + g[6] = c0x[0]; + g[7] = c0x[1]; + g[4] = cpx[0] * cpx[0] + b01[0]; + g[5] = cpx[1] * cpx[1] + b01[1]; + g[8] = cpx[0] * c0x[0] + b00[0]; + g[9] = cpx[1] * c0x[1] + b00[1]; + g[10] = cpx[0] * (g[8] + b00[0]) + b01[0] * c0x[0]; + g[11] = cpx[1] * (g[9] + b00[1]) + b01[1] * c0x[1]; + g[12] = 1; + g[13] = 1; + g[14] = cpy[0]; + g[15] = cpy[1]; + g[18] = c0y[0]; + g[19] = c0y[1]; + g[16] = cpy[0] * cpy[0] + b01[0]; + g[17] = cpy[1] * cpy[1] + b01[1]; + g[20] = cpy[0] * c0y[0] + b00[0]; + g[21] = cpy[1] * c0y[1] + b00[1]; + g[22] = cpy[0] * (g[20] + b00[0]) + b01[0] * c0y[0]; + g[23] = cpy[1] * (g[21] + b00[1]) + b01[1] * c0y[1]; + + + g[26] = cpz[0] * g[24]; + g[27] = cpz[1] * g[25]; + g[30] = c0z[0] * g[24]; + g[31] = c0z[1] * g[25]; + g[28] = cpz[0] * g[26] + b01[0] * g[24]; + g[29] = cpz[1] * g[27] + b01[1] * g[25]; + g[32] = cpz[0] * g[30] + b00[0] * g[24]; + g[33] = cpz[1] * g[31] + b00[1] * g[25]; + g[34] = cpz[0] * g[32] + b01[0] * g[30] + b00[0] * g[26]; + g[35] = cpz[1] * g[33] + b01[1] * g[31] + b00[1] * g[27]; +} + +static inline void _g0_2d4d_0110(dtype *g, Rys2eT *bc, CINTEnvVars *envs) +{ + dtype *c0x = bc->c00x; + dtype *c0y = bc->c00y; + dtype *c0z = bc->c00z; + dtype *cpx = bc->c0px; + dtype *cpy = bc->c0py; + dtype *cpz = bc->c0pz; + dtype *b00 = bc->b00; + g[0] = 1; + g[1] = 1; + g[2] = cpx[0]; + g[3] = cpx[1]; + g[4] = c0x[0]; + g[5] = c0x[1]; + g[6] = cpx[0] * c0x[0] + b00[0]; + g[7] = cpx[1] * c0x[1] + b00[1]; + g[8] = 1; + g[9] = 1; + g[10] = cpy[0]; + g[11] = cpy[1]; + g[12] = c0y[0]; + g[13] = c0y[1]; + g[14] = cpy[0] * c0y[0] + b00[0]; + g[15] = cpy[1] * c0y[1] + b00[1]; + + + g[18] = cpz[0] * g[16]; + g[19] = cpz[1] * g[17]; + g[20] = c0z[0] * g[16]; + g[21] = c0z[1] * g[17]; + g[22] = cpz[0] * g[20] + b00[0] * g[16]; + g[23] = cpz[1] * g[21] + b00[1] * g[17]; +} + +static inline void _g0_2d4d_0111(dtype *g, Rys2eT *bc, CINTEnvVars *envs) +{ + dtype *c0x = bc->c00x; + dtype *c0y = bc->c00y; + dtype *c0z = bc->c00z; + dtype *cpx = bc->c0px; + dtype *cpy = bc->c0py; + dtype *cpz = bc->c0pz; + dtype *b00 = bc->b00; + dtype *b01 = bc->b01; + dtype xkxl = envs->rkrl[0]; + dtype ykyl = envs->rkrl[1]; + dtype zkzl = envs->rkrl[2]; + g[0] = 1; + g[1] = 1; + g[12] = c0x[0]; + g[13] = c0x[1]; + g[4] = cpx[0]; + g[5] = cpx[1]; + g[16] = cpx[0] * c0x[0] + b00[0]; + g[17] = cpx[1] * c0x[1] + b00[1]; + g[6] = cpx[0] * (xkxl + cpx[0]) + b01[0]; + g[7] = cpx[1] * (xkxl + cpx[1]) + b01[1]; + g[18] = g[16] * (xkxl + cpx[0]) + cpx[0] * b00[0] + b01[0] * c0x[0]; + g[19] = g[17] * (xkxl + cpx[1]) + cpx[1] * b00[1] + b01[1] * c0x[1]; + g[2] = xkxl + cpx[0]; + g[3] = xkxl + cpx[1]; + g[14] = c0x[0] * (xkxl + cpx[0]) + b00[0]; + g[15] = c0x[1] * (xkxl + cpx[1]) + b00[1]; + g[24] = 1; + g[25] = 1; + g[36] = c0y[0]; + g[37] = c0y[1]; + g[28] = cpy[0]; + g[29] = cpy[1]; + g[40] = cpy[0] * c0y[0] + b00[0]; + g[41] = cpy[1] * c0y[1] + b00[1]; + g[30] = cpy[0] * (ykyl + cpy[0]) + b01[0]; + g[31] = cpy[1] * (ykyl + cpy[1]) + b01[1]; + g[42] = g[40] * (ykyl + cpy[0]) + cpy[0] * b00[0] + b01[0] * c0y[0]; + g[43] = g[41] * (ykyl + cpy[1]) + cpy[1] * b00[1] + b01[1] * c0y[1]; + g[26] = ykyl + cpy[0]; + g[27] = ykyl + cpy[1]; + g[38] = c0y[0] * (ykyl + cpy[0]) + b00[0]; + g[39] = c0y[1] * (ykyl + cpy[1]) + b00[1]; + + + g[60] = c0z[0] * g[48]; + g[61] = c0z[1] * g[49]; + g[52] = cpz[0] * g[48]; + g[53] = cpz[1] * g[49]; + g[64] = cpz[0] * g[60] + b00[0] * g[48]; + g[65] = cpz[1] * g[61] + b00[1] * g[49]; + g[54] = g[52] * (zkzl + cpz[0]) + b01[0] * g[48]; + g[55] = g[53] * (zkzl + cpz[1]) + b01[1] * g[49]; + g[66] = g[64] * (zkzl + cpz[0]) + b01[0] * g[60] + b00[0] * g[52]; + g[67] = g[65] * (zkzl + cpz[1]) + b01[1] * g[61] + b00[1] * g[53]; + g[50] = g[48] * (zkzl + cpz[0]); + g[51] = g[49] * (zkzl + cpz[1]); + g[62] = g[60] * (zkzl + cpz[0]) + b00[0] * g[48]; + g[63] = g[61] * (zkzl + cpz[1]) + b00[1] * g[49]; +} + +static inline void _g0_2d4d_0120(dtype *g, Rys2eT *bc, CINTEnvVars *envs) +{ + dtype *c0x = bc->c00x; + dtype *c0y = bc->c00y; + dtype *c0z = bc->c00z; + dtype *cpx = bc->c0px; + dtype *cpy = bc->c0py; + dtype *cpz = bc->c0pz; + dtype *b00 = bc->b00; + dtype *b01 = bc->b01; + g[0] = 1; + g[1] = 1; + g[2] = cpx[0]; + g[3] = cpx[1]; + g[6] = c0x[0]; + g[7] = c0x[1]; + g[4] = cpx[0] * cpx[0] + b01[0]; + g[5] = cpx[1] * cpx[1] + b01[1]; + g[8] = cpx[0] * c0x[0] + b00[0]; + g[9] = cpx[1] * c0x[1] + b00[1]; + g[10] = cpx[0] * (g[8] + b00[0]) + b01[0] * c0x[0]; + g[11] = cpx[1] * (g[9] + b00[1]) + b01[1] * c0x[1]; + g[12] = 1; + g[13] = 1; + g[14] = cpy[0]; + g[15] = cpy[1]; + g[18] = c0y[0]; + g[19] = c0y[1]; + g[16] = cpy[0] * cpy[0] + b01[0]; + g[17] = cpy[1] * cpy[1] + b01[1]; + g[20] = cpy[0] * c0y[0] + b00[0]; + g[21] = cpy[1] * c0y[1] + b00[1]; + g[22] = cpy[0] * (g[20] + b00[0]) + b01[0] * c0y[0]; + g[23] = cpy[1] * (g[21] + b00[1]) + b01[1] * c0y[1]; + + + g[26] = cpz[0] * g[24]; + g[27] = cpz[1] * g[25]; + g[30] = c0z[0] * g[24]; + g[31] = c0z[1] * g[25]; + g[28] = cpz[0] * g[26] + b01[0] * g[24]; + g[29] = cpz[1] * g[27] + b01[1] * g[25]; + g[32] = cpz[0] * g[30] + b00[0] * g[24]; + g[33] = cpz[1] * g[31] + b00[1] * g[25]; + g[34] = cpz[0] * g[32] + b01[0] * g[30] + b00[0] * g[26]; + g[35] = cpz[1] * g[33] + b01[1] * g[31] + b00[1] * g[27]; +} + +static inline void _g0_2d4d_0200(dtype *g, Rys2eT *bc, CINTEnvVars *envs) +{ + dtype *c0x = bc->c00x; + dtype *c0y = bc->c00y; + dtype *c0z = bc->c00z; + dtype *b10 = bc->b10; + g[0] = 1; + g[1] = 1; + g[2] = c0x[0]; + g[3] = c0x[1]; + g[4] = c0x[0] * c0x[0] + b10[0]; + g[5] = c0x[1] * c0x[1] + b10[1]; + g[6] = 1; + g[7] = 1; + g[8] = c0y[0]; + g[9] = c0y[1]; + g[10] = c0y[0] * c0y[0] + b10[0]; + g[11] = c0y[1] * c0y[1] + b10[1]; + + + g[14] = c0z[0] * g[12]; + g[15] = c0z[1] * g[13]; + g[16] = c0z[0] * g[14] + b10[0] * g[12]; + g[17] = c0z[1] * g[15] + b10[1] * g[13]; +} + +static inline void _g0_2d4d_0201(dtype *g, Rys2eT *bc, CINTEnvVars *envs) +{ + dtype *c0x = bc->c00x; + dtype *c0y = bc->c00y; + dtype *c0z = bc->c00z; + dtype *cpx = bc->c0px; + dtype *cpy = bc->c0py; + dtype *cpz = bc->c0pz; + dtype *b00 = bc->b00; + dtype *b10 = bc->b10; + g[0] = 1; + g[1] = 1; + g[4] = c0x[0]; + g[5] = c0x[1]; + g[8] = c0x[0] * c0x[0] + b10[0]; + g[9] = c0x[1] * c0x[1] + b10[1]; + g[2] = cpx[0]; + g[3] = cpx[1]; + g[6] = cpx[0] * c0x[0] + b00[0]; + g[7] = cpx[1] * c0x[1] + b00[1]; + g[10] = c0x[0] * (g[6] + b00[0]) + b10[0] * cpx[0]; + g[11] = c0x[1] * (g[7] + b00[1]) + b10[1] * cpx[1]; + g[12] = 1; + g[13] = 1; + g[16] = c0y[0]; + g[17] = c0y[1]; + g[20] = c0y[0] * c0y[0] + b10[0]; + g[21] = c0y[1] * c0y[1] + b10[1]; + g[14] = cpy[0]; + g[15] = cpy[1]; + g[18] = cpy[0] * c0y[0] + b00[0]; + g[19] = cpy[1] * c0y[1] + b00[1]; + g[22] = c0y[0] * (g[18] + b00[0]) + b10[0] * cpy[0]; + g[23] = c0y[1] * (g[19] + b00[1]) + b10[1] * cpy[1]; + + + g[28] = c0z[0] * g[24]; + g[29] = c0z[1] * g[25]; + g[32] = c0z[0] * g[28] + b10[0] * g[24]; + g[33] = c0z[1] * g[29] + b10[1] * g[25]; + g[26] = cpz[0] * g[24]; + g[27] = cpz[1] * g[25]; + g[30] = cpz[0] * g[28] + b00[0] * g[24]; + g[31] = cpz[1] * g[29] + b00[1] * g[25]; + g[34] = c0z[0] * g[30] + b10[0] * g[26] + b00[0] * g[28]; + g[35] = c0z[1] * g[31] + b10[1] * g[27] + b00[1] * g[29]; +} + +static inline void _g0_2d4d_0210(dtype *g, Rys2eT *bc, CINTEnvVars *envs) +{ + dtype *c0x = bc->c00x; + dtype *c0y = bc->c00y; + dtype *c0z = bc->c00z; + dtype *cpx = bc->c0px; + dtype *cpy = bc->c0py; + dtype *cpz = bc->c0pz; + dtype *b00 = bc->b00; + dtype *b10 = bc->b10; + g[0] = 1; + g[1] = 1; + g[2] = cpx[0]; + g[3] = cpx[1]; + g[4] = c0x[0]; + g[5] = c0x[1]; + g[6] = cpx[0] * c0x[0] + b00[0]; + g[7] = cpx[1] * c0x[1] + b00[1]; + g[8] = c0x[0] * c0x[0] + b10[0]; + g[9] = c0x[1] * c0x[1] + b10[1]; + g[10] = c0x[0] * (g[6] + b00[0]) + b10[0] * cpx[0]; + g[11] = c0x[1] * (g[7] + b00[1]) + b10[1] * cpx[1]; + g[12] = 1; + g[13] = 1; + g[14] = cpy[0]; + g[15] = cpy[1]; + g[16] = c0y[0]; + g[17] = c0y[1]; + g[18] = cpy[0] * c0y[0] + b00[0]; + g[19] = cpy[1] * c0y[1] + b00[1]; + g[20] = c0y[0] * c0y[0] + b10[0]; + g[21] = c0y[1] * c0y[1] + b10[1]; + g[22] = c0y[0] * (g[18] + b00[0]) + b10[0] * cpy[0]; + g[23] = c0y[1] * (g[19] + b00[1]) + b10[1] * cpy[1]; + + + g[26] = cpz[0] * g[24]; + g[27] = cpz[1] * g[25]; + g[28] = c0z[0] * g[24]; + g[29] = c0z[1] * g[25]; + g[30] = cpz[0] * g[28] + b00[0] * g[24]; + g[31] = cpz[1] * g[29] + b00[1] * g[25]; + g[32] = c0z[0] * g[28] + b10[0] * g[24]; + g[33] = c0z[1] * g[29] + b10[1] * g[25]; + g[34] = c0z[0] * g[30] + b10[0] * g[26] + b00[0] * g[28]; + g[35] = c0z[1] * g[31] + b10[1] * g[27] + b00[1] * g[29]; +} + +static inline void _g0_2d4d_0300(dtype *g, Rys2eT *bc, CINTEnvVars *envs) +{ + dtype *c0x = bc->c00x; + dtype *c0y = bc->c00y; + dtype *c0z = bc->c00z; + dtype *b10 = bc->b10; + g[0] = 1; + g[1] = 1; + g[2] = c0x[0]; + g[3] = c0x[1]; + g[4] = c0x[0] * c0x[0] + b10[0]; + g[5] = c0x[1] * c0x[1] + b10[1]; + g[6] = c0x[0] * (g[4] + 2 * b10[0]); + g[7] = c0x[1] * (g[5] + 2 * b10[1]); + g[8] = 1; + g[9] = 1; + g[10] = c0y[0]; + g[11] = c0y[1]; + g[12] = c0y[0] * c0y[0] + b10[0]; + g[13] = c0y[1] * c0y[1] + b10[1]; + g[14] = c0y[0] * (g[12] + 2 * b10[0]); + g[15] = c0y[1] * (g[13] + 2 * b10[1]); + + + g[18] = c0z[0] * g[16]; + g[19] = c0z[1] * g[17]; + g[20] = c0z[0] * g[18] + b10[0] * g[16]; + g[21] = c0z[1] * g[19] + b10[1] * g[17]; + g[22] = c0z[0] * g[20] + 2 * b10[0] * g[18]; + g[23] = c0z[1] * g[21] + 2 * b10[1] * g[19]; +} + +static inline void _g0_2d4d_1000(dtype *g, Rys2eT *bc, CINTEnvVars *envs) +{ + dtype *c0x = bc->c00x; + dtype *c0y = bc->c00y; + dtype *c0z = bc->c00z; + g[0] = 1; + g[1] = c0x[0]; + g[2] = 1; + g[3] = c0y[0]; + + g[5] = c0z[0] * g[4]; +} + +static inline void _g0_2d4d_1001(dtype *g, Rys2eT *bc, CINTEnvVars *envs) +{ + dtype *c0x = bc->c00x; + dtype *c0y = bc->c00y; + dtype *c0z = bc->c00z; + dtype *cpx = bc->c0px; + dtype *cpy = bc->c0py; + dtype *cpz = bc->c0pz; + dtype *b00 = bc->b00; + g[0] = 1; + g[1] = 1; + g[2] = c0x[0]; + g[3] = c0x[1]; + g[4] = cpx[0]; + g[5] = cpx[1]; + g[6] = cpx[0] * c0x[0] + b00[0]; + g[7] = cpx[1] * c0x[1] + b00[1]; + g[8] = 1; + g[9] = 1; + g[10] = c0y[0]; + g[11] = c0y[1]; + g[12] = cpy[0]; + g[13] = cpy[1]; + g[14] = cpy[0] * c0y[0] + b00[0]; + g[15] = cpy[1] * c0y[1] + b00[1]; + + + g[18] = c0z[0] * g[16]; + g[19] = c0z[1] * g[17]; + g[20] = cpz[0] * g[16]; + g[21] = cpz[1] * g[17]; + g[22] = cpz[0] * g[18] + b00[0] * g[16]; + g[23] = cpz[1] * g[19] + b00[1] * g[17]; +} + +static inline void _g0_2d4d_1002(dtype *g, Rys2eT *bc, CINTEnvVars *envs) +{ + dtype *c0x = bc->c00x; + dtype *c0y = bc->c00y; + dtype *c0z = bc->c00z; + dtype *cpx = bc->c0px; + dtype *cpy = bc->c0py; + dtype *cpz = bc->c0pz; + dtype *b00 = bc->b00; + dtype *b01 = bc->b01; + g[0] = 1; + g[1] = 1; + g[2] = c0x[0]; + g[3] = c0x[1]; + g[4] = cpx[0]; + g[5] = cpx[1]; + g[6] = cpx[0] * c0x[0] + b00[0]; + g[7] = cpx[1] * c0x[1] + b00[1]; + g[8] = cpx[0] * cpx[0] + b01[0]; + g[9] = cpx[1] * cpx[1] + b01[1]; + g[10] = cpx[0] * (g[6] + b00[0]) + b01[0] * c0x[0]; + g[11] = cpx[1] * (g[7] + b00[1]) + b01[1] * c0x[1]; + g[12] = 1; + g[13] = 1; + g[14] = c0y[0]; + g[15] = c0y[1]; + g[16] = cpy[0]; + g[17] = cpy[1]; + g[18] = cpy[0] * c0y[0] + b00[0]; + g[19] = cpy[1] * c0y[1] + b00[1]; + g[20] = cpy[0] * cpy[0] + b01[0]; + g[21] = cpy[1] * cpy[1] + b01[1]; + g[22] = cpy[0] * (g[18] + b00[0]) + b01[0] * c0y[0]; + g[23] = cpy[1] * (g[19] + b00[1]) + b01[1] * c0y[1]; + + + g[26] = c0z[0] * g[24]; + g[27] = c0z[1] * g[25]; + g[28] = cpz[0] * g[24]; + g[29] = cpz[1] * g[25]; + g[30] = cpz[0] * g[26] + b00[0] * g[24]; + g[31] = cpz[1] * g[27] + b00[1] * g[25]; + g[32] = cpz[0] * g[28] + b01[0] * g[24]; + g[33] = cpz[1] * g[29] + b01[1] * g[25]; + g[34] = cpz[0] * g[30] + b01[0] * g[26] + b00[0] * g[28]; + g[35] = cpz[1] * g[31] + b01[1] * g[27] + b00[1] * g[29]; +} + +static inline void _g0_2d4d_1010(dtype *g, Rys2eT *bc, CINTEnvVars *envs) +{ + dtype *c0x = bc->c00x; + dtype *c0y = bc->c00y; + dtype *c0z = bc->c00z; + dtype *cpx = bc->c0px; + dtype *cpy = bc->c0py; + dtype *cpz = bc->c0pz; + dtype *b00 = bc->b00; + g[0] = 1; + g[1] = 1; + g[2] = c0x[0]; + g[3] = c0x[1]; + g[4] = cpx[0]; + g[5] = cpx[1]; + g[6] = cpx[0] * c0x[0] + b00[0]; + g[7] = cpx[1] * c0x[1] + b00[1]; + g[8] = 1; + g[9] = 1; + g[10] = c0y[0]; + g[11] = c0y[1]; + g[12] = cpy[0]; + g[13] = cpy[1]; + g[14] = cpy[0] * c0y[0] + b00[0]; + g[15] = cpy[1] * c0y[1] + b00[1]; + + + g[18] = c0z[0] * g[16]; + g[19] = c0z[1] * g[17]; + g[20] = cpz[0] * g[16]; + g[21] = cpz[1] * g[17]; + g[22] = cpz[0] * g[18] + b00[0] * g[16]; + g[23] = cpz[1] * g[19] + b00[1] * g[17]; +} + +static inline void _g0_2d4d_1011(dtype *g, Rys2eT *bc, CINTEnvVars *envs) +{ + dtype *c0x = bc->c00x; + dtype *c0y = bc->c00y; + dtype *c0z = bc->c00z; + dtype *cpx = bc->c0px; + dtype *cpy = bc->c0py; + dtype *cpz = bc->c0pz; + dtype *b00 = bc->b00; + dtype *b01 = bc->b01; + dtype xkxl = envs->rkrl[0]; + dtype ykyl = envs->rkrl[1]; + dtype zkzl = envs->rkrl[2]; + g[0] = 1; + g[1] = 1; + g[2] = c0x[0]; + g[3] = c0x[1]; + g[8] = cpx[0]; + g[9] = cpx[1]; + g[10] = cpx[0] * c0x[0] + b00[0]; + g[11] = cpx[1] * c0x[1] + b00[1]; + g[12] = cpx[0] * (xkxl + cpx[0]) + b01[0]; + g[13] = cpx[1] * (xkxl + cpx[1]) + b01[1]; + g[14] = g[10] * (xkxl + cpx[0]) + cpx[0] * b00[0] + b01[0] * c0x[0]; + g[15] = g[11] * (xkxl + cpx[1]) + cpx[1] * b00[1] + b01[1] * c0x[1]; + g[4] = xkxl + cpx[0]; + g[5] = xkxl + cpx[1]; + g[6] = c0x[0] * (xkxl + cpx[0]) + b00[0]; + g[7] = c0x[1] * (xkxl + cpx[1]) + b00[1]; + g[24] = 1; + g[25] = 1; + g[26] = c0y[0]; + g[27] = c0y[1]; + g[32] = cpy[0]; + g[33] = cpy[1]; + g[34] = cpy[0] * c0y[0] + b00[0]; + g[35] = cpy[1] * c0y[1] + b00[1]; + g[36] = cpy[0] * (ykyl + cpy[0]) + b01[0]; + g[37] = cpy[1] * (ykyl + cpy[1]) + b01[1]; + g[38] = g[34] * (ykyl + cpy[0]) + cpy[0] * b00[0] + b01[0] * c0y[0]; + g[39] = g[35] * (ykyl + cpy[1]) + cpy[1] * b00[1] + b01[1] * c0y[1]; + g[28] = ykyl + cpy[0]; + g[29] = ykyl + cpy[1]; + g[30] = c0y[0] * (ykyl + cpy[0]) + b00[0]; + g[31] = c0y[1] * (ykyl + cpy[1]) + b00[1]; + + + g[50] = c0z[0] * g[48]; + g[51] = c0z[1] * g[49]; + g[56] = cpz[0] * g[48]; + g[57] = cpz[1] * g[49]; + g[58] = cpz[0] * g[50] + b00[0] * g[48]; + g[59] = cpz[1] * g[51] + b00[1] * g[49]; + g[60] = g[56] * (zkzl + cpz[0]) + b01[0] * g[48]; + g[61] = g[57] * (zkzl + cpz[1]) + b01[1] * g[49]; + g[62] = g[58] * (zkzl + cpz[0]) + b01[0] * g[50] + b00[0] * g[56]; + g[63] = g[59] * (zkzl + cpz[1]) + b01[1] * g[51] + b00[1] * g[57]; + g[52] = g[48] * (zkzl + cpz[0]); + g[53] = g[49] * (zkzl + cpz[1]); + g[54] = g[50] * (zkzl + cpz[0]) + b00[0] * g[48]; + g[55] = g[51] * (zkzl + cpz[1]) + b00[1] * g[49]; +} + +static inline void _g0_2d4d_1020(dtype *g, Rys2eT *bc, CINTEnvVars *envs) +{ + dtype *c0x = bc->c00x; + dtype *c0y = bc->c00y; + dtype *c0z = bc->c00z; + dtype *cpx = bc->c0px; + dtype *cpy = bc->c0py; + dtype *cpz = bc->c0pz; + dtype *b00 = bc->b00; + dtype *b01 = bc->b01; + g[0] = 1; + g[1] = 1; + g[2] = c0x[0]; + g[3] = c0x[1]; + g[4] = cpx[0]; + g[5] = cpx[1]; + g[6] = cpx[0] * c0x[0] + b00[0]; + g[7] = cpx[1] * c0x[1] + b00[1]; + g[8] = cpx[0] * cpx[0] + b01[0]; + g[9] = cpx[1] * cpx[1] + b01[1]; + g[10] = cpx[0] * (g[6] + b00[0]) + b01[0] * c0x[0]; + g[11] = cpx[1] * (g[7] + b00[1]) + b01[1] * c0x[1]; + g[12] = 1; + g[13] = 1; + g[14] = c0y[0]; + g[15] = c0y[1]; + g[16] = cpy[0]; + g[17] = cpy[1]; + g[18] = cpy[0] * c0y[0] + b00[0]; + g[19] = cpy[1] * c0y[1] + b00[1]; + g[20] = cpy[0] * cpy[0] + b01[0]; + g[21] = cpy[1] * cpy[1] + b01[1]; + g[22] = cpy[0] * (g[18] + b00[0]) + b01[0] * c0y[0]; + g[23] = cpy[1] * (g[19] + b00[1]) + b01[1] * c0y[1]; + + + g[26] = c0z[0] * g[24]; + g[27] = c0z[1] * g[25]; + g[28] = cpz[0] * g[24]; + g[29] = cpz[1] * g[25]; + g[30] = cpz[0] * g[26] + b00[0] * g[24]; + g[31] = cpz[1] * g[27] + b00[1] * g[25]; + g[32] = cpz[0] * g[28] + b01[0] * g[24]; + g[33] = cpz[1] * g[29] + b01[1] * g[25]; + g[34] = cpz[0] * g[30] + b01[0] * g[26] + b00[0] * g[28]; + g[35] = cpz[1] * g[31] + b01[1] * g[27] + b00[1] * g[29]; +} + +static inline void _g0_2d4d_1100(dtype *g, Rys2eT *bc, CINTEnvVars *envs) +{ + dtype *c0x = bc->c00x; + dtype *c0y = bc->c00y; + dtype *c0z = bc->c00z; + dtype *b10 = bc->b10; + dtype xixj = envs->rirj[0]; + dtype yiyj = envs->rirj[1]; + dtype zizj = envs->rirj[2]; + g[0] = 1; + g[1] = 1; + g[4] = c0x[0]; + g[5] = c0x[1]; + g[6] = c0x[0] * (xixj + c0x[0]) + b10[0]; + g[7] = c0x[1] * (xixj + c0x[1]) + b10[1]; + g[2] = xixj + c0x[0]; + g[3] = xixj + c0x[1]; + g[12] = 1; + g[13] = 1; + g[16] = c0y[0]; + g[17] = c0y[1]; + g[18] = c0y[0] * (yiyj + c0y[0]) + b10[0]; + g[19] = c0y[1] * (yiyj + c0y[1]) + b10[1]; + g[14] = yiyj + c0y[0]; + g[15] = yiyj + c0y[1]; + + + g[28] = c0z[0] * g[24]; + g[29] = c0z[1] * g[25]; + g[30] = g[28] * (zizj + c0z[0]) + b10[0] * g[24]; + g[31] = g[29] * (zizj + c0z[1]) + b10[1] * g[25]; + g[26] = g[24] * (zizj + c0z[0]); + g[27] = g[25] * (zizj + c0z[1]); +} + +static inline void _g0_2d4d_1101(dtype *g, Rys2eT *bc, CINTEnvVars *envs) +{ + dtype *c0x = bc->c00x; + dtype *c0y = bc->c00y; + dtype *c0z = bc->c00z; + dtype *cpx = bc->c0px; + dtype *cpy = bc->c0py; + dtype *cpz = bc->c0pz; + dtype *b00 = bc->b00; + dtype *b10 = bc->b10; + dtype xixj = envs->rirj[0]; + dtype yiyj = envs->rirj[1]; + dtype zizj = envs->rirj[2]; + g[0] = 1; + g[1] = 1; + g[8] = c0x[0]; + g[9] = c0x[1]; + g[4] = cpx[0]; + g[5] = cpx[1]; + g[12] = cpx[0] * c0x[0] + b00[0]; + g[13] = cpx[1] * c0x[1] + b00[1]; + g[10] = c0x[0] * (xixj + c0x[0]) + b10[0]; + g[11] = c0x[1] * (xixj + c0x[1]) + b10[1]; + g[2] = xixj + c0x[0]; + g[3] = xixj + c0x[1]; + g[14] = g[12] * (xixj + c0x[0]) + c0x[0] * b00[0] + b10[0] * cpx[0]; + g[15] = g[13] * (xixj + c0x[1]) + c0x[1] * b00[1] + b10[1] * cpx[1]; + g[6] = cpx[0] * (xixj + c0x[0]) + b00[0]; + g[7] = cpx[1] * (xixj + c0x[1]) + b00[1]; + g[24] = 1; + g[25] = 1; + g[32] = c0y[0]; + g[33] = c0y[1]; + g[28] = cpy[0]; + g[29] = cpy[1]; + g[36] = cpy[0] * c0y[0] + b00[0]; + g[37] = cpy[1] * c0y[1] + b00[1]; + g[34] = c0y[0] * (yiyj + c0y[0]) + b10[0]; + g[35] = c0y[1] * (yiyj + c0y[1]) + b10[1]; + g[26] = yiyj + c0y[0]; + g[27] = yiyj + c0y[1]; + g[38] = g[36] * (yiyj + c0y[0]) + c0y[0] * b00[0] + b10[0] * cpy[0]; + g[39] = g[37] * (yiyj + c0y[1]) + c0y[1] * b00[1] + b10[1] * cpy[1]; + g[30] = cpy[0] * (yiyj + c0y[0]) + b00[0]; + g[31] = cpy[1] * (yiyj + c0y[1]) + b00[1]; + + + g[56] = c0z[0] * g[48]; + g[57] = c0z[1] * g[49]; + g[52] = cpz[0] * g[48]; + g[53] = cpz[1] * g[49]; + g[60] = cpz[0] * g[56] + b00[0] * g[48]; + g[61] = cpz[1] * g[57] + b00[1] * g[49]; + g[58] = g[56] * (zizj + c0z[0]) + b10[0] * g[48]; + g[59] = g[57] * (zizj + c0z[1]) + b10[1] * g[49]; + g[50] = g[48] * (zizj + c0z[0]); + g[51] = g[49] * (zizj + c0z[1]); + g[62] = g[60] * (zizj + c0z[0]) + b10[0] * g[52] + b00[0] * g[56]; + g[63] = g[61] * (zizj + c0z[1]) + b10[1] * g[53] + b00[1] * g[57]; + g[54] = zizj * g[52] + cpz[0] * g[56] + b00[0] * g[48]; + g[55] = zizj * g[53] + cpz[1] * g[57] + b00[1] * g[49]; +} + +static inline void _g0_2d4d_1110(dtype *g, Rys2eT *bc, CINTEnvVars *envs) +{ + dtype *c0x = bc->c00x; + dtype *c0y = bc->c00y; + dtype *c0z = bc->c00z; + dtype *cpx = bc->c0px; + dtype *cpy = bc->c0py; + dtype *cpz = bc->c0pz; + dtype *b00 = bc->b00; + dtype *b10 = bc->b10; + dtype xixj = envs->rirj[0]; + dtype yiyj = envs->rirj[1]; + dtype zizj = envs->rirj[2]; + g[0] = 1; + g[1] = 1; + g[8] = c0x[0]; + g[9] = c0x[1]; + g[4] = cpx[0]; + g[5] = cpx[1]; + g[12] = cpx[0] * c0x[0] + b00[0]; + g[13] = cpx[1] * c0x[1] + b00[1]; + g[10] = c0x[0] * (xixj + c0x[0]) + b10[0]; + g[11] = c0x[1] * (xixj + c0x[1]) + b10[1]; + g[2] = xixj + c0x[0]; + g[3] = xixj + c0x[1]; + g[14] = g[12] * (xixj + c0x[0]) + c0x[0] * b00[0] + b10[0] * cpx[0]; + g[15] = g[13] * (xixj + c0x[1]) + c0x[1] * b00[1] + b10[1] * cpx[1]; + g[6] = cpx[0] * (xixj + c0x[0]) + b00[0]; + g[7] = cpx[1] * (xixj + c0x[1]) + b00[1]; + g[24] = 1; + g[25] = 1; + g[32] = c0y[0]; + g[33] = c0y[1]; + g[28] = cpy[0]; + g[29] = cpy[1]; + g[36] = cpy[0] * c0y[0] + b00[0]; + g[37] = cpy[1] * c0y[1] + b00[1]; + g[34] = c0y[0] * (yiyj + c0y[0]) + b10[0]; + g[35] = c0y[1] * (yiyj + c0y[1]) + b10[1]; + g[26] = yiyj + c0y[0]; + g[27] = yiyj + c0y[1]; + g[38] = g[36] * (yiyj + c0y[0]) + c0y[0] * b00[0] + b10[0] * cpy[0]; + g[39] = g[37] * (yiyj + c0y[1]) + c0y[1] * b00[1] + b10[1] * cpy[1]; + g[30] = cpy[0] * (yiyj + c0y[0]) + b00[0]; + g[31] = cpy[1] * (yiyj + c0y[1]) + b00[1]; + + + g[56] = c0z[0] * g[48]; + g[57] = c0z[1] * g[49]; + g[52] = cpz[0] * g[48]; + g[53] = cpz[1] * g[49]; + g[60] = cpz[0] * g[56] + b00[0] * g[48]; + g[61] = cpz[1] * g[57] + b00[1] * g[49]; + g[58] = g[56] * (zizj + c0z[0]) + b10[0] * g[48]; + g[59] = g[57] * (zizj + c0z[1]) + b10[1] * g[49]; + g[50] = g[48] * (zizj + c0z[0]); + g[51] = g[49] * (zizj + c0z[1]); + g[62] = g[60] * (zizj + c0z[0]) + b10[0] * g[52] + b00[0] * g[56]; + g[63] = g[61] * (zizj + c0z[1]) + b10[1] * g[53] + b00[1] * g[57]; + g[54] = zizj * g[52] + cpz[0] * g[56] + b00[0] * g[48]; + g[55] = zizj * g[53] + cpz[1] * g[57] + b00[1] * g[49]; +} + +static inline void _g0_2d4d_1200(dtype *g, Rys2eT *bc, CINTEnvVars *envs) +{ + dtype *c0x = bc->c00x; + dtype *c0y = bc->c00y; + dtype *c0z = bc->c00z; + dtype *b10 = bc->b10; + dtype xixj = envs->rirj[0]; + dtype yiyj = envs->rirj[1]; + dtype zizj = envs->rirj[2]; + g[0] = 1; + g[1] = 1; + g[4] = c0x[0]; + g[5] = c0x[1]; + g[8] = c0x[0] * c0x[0] + b10[0]; + g[9] = c0x[1] * c0x[1] + b10[1]; + g[10] = g[8] * (xixj + c0x[0]) + c0x[0] * 2 * b10[0]; + g[11] = g[9] * (xixj + c0x[1]) + c0x[1] * 2 * b10[1]; + g[6] = c0x[0] * (xixj + c0x[0]) + b10[0]; + g[7] = c0x[1] * (xixj + c0x[1]) + b10[1]; + g[2] = xixj + c0x[0]; + g[3] = xixj + c0x[1]; + g[16] = 1; + g[17] = 1; + g[20] = c0y[0]; + g[21] = c0y[1]; + g[24] = c0y[0] * c0y[0] + b10[0]; + g[25] = c0y[1] * c0y[1] + b10[1]; + g[26] = g[24] * (yiyj + c0y[0]) + c0y[0] * 2 * b10[0]; + g[27] = g[25] * (yiyj + c0y[1]) + c0y[1] * 2 * b10[1]; + g[22] = c0y[0] * (yiyj + c0y[0]) + b10[0]; + g[23] = c0y[1] * (yiyj + c0y[1]) + b10[1]; + g[18] = yiyj + c0y[0]; + g[19] = yiyj + c0y[1]; + + + g[36] = c0z[0] * g[32]; + g[37] = c0z[1] * g[33]; + g[40] = c0z[0] * g[36] + b10[0] * g[32]; + g[41] = c0z[1] * g[37] + b10[1] * g[33]; + g[42] = g[40] * (zizj + c0z[0]) + 2 * b10[0] * g[36]; + g[43] = g[41] * (zizj + c0z[1]) + 2 * b10[1] * g[37]; + g[38] = g[36] * (zizj + c0z[0]) + b10[0] * g[32]; + g[39] = g[37] * (zizj + c0z[1]) + b10[1] * g[33]; + g[34] = g[32] * (zizj + c0z[0]); + g[35] = g[33] * (zizj + c0z[1]); +} + +static inline void _g0_2d4d_2000(dtype *g, Rys2eT *bc, CINTEnvVars *envs) +{ + dtype *c0x = bc->c00x; + dtype *c0y = bc->c00y; + dtype *c0z = bc->c00z; + dtype *b10 = bc->b10; + g[0] = 1; + g[1] = 1; + g[2] = c0x[0]; + g[3] = c0x[1]; + g[4] = c0x[0] * c0x[0] + b10[0]; + g[5] = c0x[1] * c0x[1] + b10[1]; + g[6] = 1; + g[7] = 1; + g[8] = c0y[0]; + g[9] = c0y[1]; + g[10] = c0y[0] * c0y[0] + b10[0]; + g[11] = c0y[1] * c0y[1] + b10[1]; + + + g[14] = c0z[0] * g[12]; + g[15] = c0z[1] * g[13]; + g[16] = c0z[0] * g[14] + b10[0] * g[12]; + g[17] = c0z[1] * g[15] + b10[1] * g[13]; +} + +static inline void _g0_2d4d_2001(dtype *g, Rys2eT *bc, CINTEnvVars *envs) +{ + dtype *c0x = bc->c00x; + dtype *c0y = bc->c00y; + dtype *c0z = bc->c00z; + dtype *cpx = bc->c0px; + dtype *cpy = bc->c0py; + dtype *cpz = bc->c0pz; + dtype *b00 = bc->b00; + dtype *b10 = bc->b10; + g[0] = 1; + g[1] = 1; + g[2] = c0x[0]; + g[3] = c0x[1]; + g[4] = c0x[0] * c0x[0] + b10[0]; + g[5] = c0x[1] * c0x[1] + b10[1]; + g[6] = cpx[0]; + g[7] = cpx[1]; + g[8] = cpx[0] * c0x[0] + b00[0]; + g[9] = cpx[1] * c0x[1] + b00[1]; + g[10] = c0x[0] * (g[8] + b00[0]) + b10[0] * cpx[0]; + g[11] = c0x[1] * (g[9] + b00[1]) + b10[1] * cpx[1]; + g[12] = 1; + g[13] = 1; + g[14] = c0y[0]; + g[15] = c0y[1]; + g[16] = c0y[0] * c0y[0] + b10[0]; + g[17] = c0y[1] * c0y[1] + b10[1]; + g[18] = cpy[0]; + g[19] = cpy[1]; + g[20] = cpy[0] * c0y[0] + b00[0]; + g[21] = cpy[1] * c0y[1] + b00[1]; + g[22] = c0y[0] * (g[20] + b00[0]) + b10[0] * cpy[0]; + g[23] = c0y[1] * (g[21] + b00[1]) + b10[1] * cpy[1]; + + + g[26] = c0z[0] * g[24]; + g[27] = c0z[1] * g[25]; + g[28] = c0z[0] * g[26] + b10[0] * g[24]; + g[29] = c0z[1] * g[27] + b10[1] * g[25]; + g[30] = cpz[0] * g[24]; + g[31] = cpz[1] * g[25]; + g[32] = cpz[0] * g[26] + b00[0] * g[24]; + g[33] = cpz[1] * g[27] + b00[1] * g[25]; + g[34] = c0z[0] * g[32] + b10[0] * g[30] + b00[0] * g[26]; + g[35] = c0z[1] * g[33] + b10[1] * g[31] + b00[1] * g[27]; +} + +static inline void _g0_2d4d_2010(dtype *g, Rys2eT *bc, CINTEnvVars *envs) +{ + dtype *c0x = bc->c00x; + dtype *c0y = bc->c00y; + dtype *c0z = bc->c00z; + dtype *cpx = bc->c0px; + dtype *cpy = bc->c0py; + dtype *cpz = bc->c0pz; + dtype *b00 = bc->b00; + dtype *b10 = bc->b10; + g[0] = 1; + g[1] = 1; + g[2] = c0x[0]; + g[3] = c0x[1]; + g[4] = c0x[0] * c0x[0] + b10[0]; + g[5] = c0x[1] * c0x[1] + b10[1]; + g[6] = cpx[0]; + g[7] = cpx[1]; + g[8] = cpx[0] * c0x[0] + b00[0]; + g[9] = cpx[1] * c0x[1] + b00[1]; + g[10] = c0x[0] * (g[8] + b00[0]) + b10[0] * cpx[0]; + g[11] = c0x[1] * (g[9] + b00[1]) + b10[1] * cpx[1]; + g[12] = 1; + g[13] = 1; + g[14] = c0y[0]; + g[15] = c0y[1]; + g[16] = c0y[0] * c0y[0] + b10[0]; + g[17] = c0y[1] * c0y[1] + b10[1]; + g[18] = cpy[0]; + g[19] = cpy[1]; + g[20] = cpy[0] * c0y[0] + b00[0]; + g[21] = cpy[1] * c0y[1] + b00[1]; + g[22] = c0y[0] * (g[20] + b00[0]) + b10[0] * cpy[0]; + g[23] = c0y[1] * (g[21] + b00[1]) + b10[1] * cpy[1]; + + + g[26] = c0z[0] * g[24]; + g[27] = c0z[1] * g[25]; + g[28] = c0z[0] * g[26] + b10[0] * g[24]; + g[29] = c0z[1] * g[27] + b10[1] * g[25]; + g[30] = cpz[0] * g[24]; + g[31] = cpz[1] * g[25]; + g[32] = cpz[0] * g[26] + b00[0] * g[24]; + g[33] = cpz[1] * g[27] + b00[1] * g[25]; + g[34] = c0z[0] * g[32] + b10[0] * g[30] + b00[0] * g[26]; + g[35] = c0z[1] * g[33] + b10[1] * g[31] + b00[1] * g[27]; +} + +static inline void _g0_2d4d_2100(dtype *g, Rys2eT *bc, CINTEnvVars *envs) +{ + dtype *c0x = bc->c00x; + dtype *c0y = bc->c00y; + dtype *c0z = bc->c00z; + dtype *b10 = bc->b10; + dtype xixj = envs->rirj[0]; + dtype yiyj = envs->rirj[1]; + dtype zizj = envs->rirj[2]; + g[0] = 1; + g[1] = 1; + g[2] = c0x[0]; + g[3] = c0x[1]; + g[4] = c0x[0] * c0x[0] + b10[0]; + g[5] = c0x[1] * c0x[1] + b10[1]; + g[12] = g[4] * (xixj + c0x[0]) + c0x[0] * 2 * b10[0]; + g[13] = g[5] * (xixj + c0x[1]) + c0x[1] * 2 * b10[1]; + g[10] = c0x[0] * (xixj + c0x[0]) + b10[0]; + g[11] = c0x[1] * (xixj + c0x[1]) + b10[1]; + g[8] = xixj + c0x[0]; + g[9] = xixj + c0x[1]; + g[16] = 1; + g[17] = 1; + g[18] = c0y[0]; + g[19] = c0y[1]; + g[20] = c0y[0] * c0y[0] + b10[0]; + g[21] = c0y[1] * c0y[1] + b10[1]; + g[28] = g[20] * (yiyj + c0y[0]) + c0y[0] * 2 * b10[0]; + g[29] = g[21] * (yiyj + c0y[1]) + c0y[1] * 2 * b10[1]; + g[26] = c0y[0] * (yiyj + c0y[0]) + b10[0]; + g[27] = c0y[1] * (yiyj + c0y[1]) + b10[1]; + g[24] = yiyj + c0y[0]; + g[25] = yiyj + c0y[1]; + + + g[34] = c0z[0] * g[32]; + g[35] = c0z[1] * g[33]; + g[36] = c0z[0] * g[34] + b10[0] * g[32]; + g[37] = c0z[1] * g[35] + b10[1] * g[33]; + g[44] = g[36] * (zizj + c0z[0]) + 2 * b10[0] * g[34]; + g[45] = g[37] * (zizj + c0z[1]) + 2 * b10[1] * g[35]; + g[42] = g[34] * (zizj + c0z[0]) + b10[0] * g[32]; + g[43] = g[35] * (zizj + c0z[1]) + b10[1] * g[33]; + g[40] = g[32] * (zizj + c0z[0]); + g[41] = g[33] * (zizj + c0z[1]); +} + +static inline void _g0_2d4d_3000(dtype *g, Rys2eT *bc, CINTEnvVars *envs) +{ + dtype *c0x = bc->c00x; + dtype *c0y = bc->c00y; + dtype *c0z = bc->c00z; + dtype *b10 = bc->b10; + g[0] = 1; + g[1] = 1; + g[2] = c0x[0]; + g[3] = c0x[1]; + g[4] = c0x[0] * c0x[0] + b10[0]; + g[5] = c0x[1] * c0x[1] + b10[1]; + g[6] = c0x[0] * (g[4] + 2 * b10[0]); + g[7] = c0x[1] * (g[5] + 2 * b10[1]); + g[8] = 1; + g[9] = 1; + g[10] = c0y[0]; + g[11] = c0y[1]; + g[12] = c0y[0] * c0y[0] + b10[0]; + g[13] = c0y[1] * c0y[1] + b10[1]; + g[14] = c0y[0] * (g[12] + 2 * b10[0]); + g[15] = c0y[1] * (g[13] + 2 * b10[1]); + + + g[18] = c0z[0] * g[16]; + g[19] = c0z[1] * g[17]; + g[20] = c0z[0] * g[18] + b10[0] * g[16]; + g[21] = c0z[1] * g[19] + b10[1] * g[17]; + g[22] = c0z[0] * g[20] + 2 * b10[0] * g[18]; + g[23] = c0z[1] * g[21] + 2 * b10[1] * g[19]; +} + +void CINTg0_2e_2d4d_unrolled(dtype *g, Rys2eT *bc, CINTEnvVars *envs) +{ + int type_ijkl = ((envs->li_ceil << 6) | (envs->lj_ceil << 4) | + (envs->lk_ceil << 2) | (envs->ll_ceil)); + switch (type_ijkl) { + case 0b00000000: _g0_2d4d_0000(g, bc, envs); return; + case 0b00000001: _g0_2d4d_0001(g, bc, envs); return; + case 0b00000010: _g0_2d4d_0002(g, bc, envs); return; + case 0b00000011: _g0_2d4d_0003(g, bc, envs); return; + case 0b00000100: _g0_2d4d_0010(g, bc, envs); return; + case 0b00000101: _g0_2d4d_0011(g, bc, envs); return; + case 0b00000110: _g0_2d4d_0012(g, bc, envs); return; + case 0b00001000: _g0_2d4d_0020(g, bc, envs); return; + case 0b00001001: _g0_2d4d_0021(g, bc, envs); return; + case 0b00001100: _g0_2d4d_0030(g, bc, envs); return; + case 0b00010000: _g0_2d4d_0100(g, bc, envs); return; + case 0b00010001: _g0_2d4d_0101(g, bc, envs); return; + case 0b00010010: _g0_2d4d_0102(g, bc, envs); return; + case 0b00010100: _g0_2d4d_0110(g, bc, envs); return; + case 0b00010101: _g0_2d4d_0111(g, bc, envs); return; + case 0b00011000: _g0_2d4d_0120(g, bc, envs); return; + case 0b00100000: _g0_2d4d_0200(g, bc, envs); return; + case 0b00100001: _g0_2d4d_0201(g, bc, envs); return; + case 0b00100100: _g0_2d4d_0210(g, bc, envs); return; + case 0b00110000: _g0_2d4d_0300(g, bc, envs); return; + case 0b01000000: _g0_2d4d_1000(g, bc, envs); return; + case 0b01000001: _g0_2d4d_1001(g, bc, envs); return; + case 0b01000010: _g0_2d4d_1002(g, bc, envs); return; + case 0b01000100: _g0_2d4d_1010(g, bc, envs); return; + case 0b01000101: _g0_2d4d_1011(g, bc, envs); return; + case 0b01001000: _g0_2d4d_1020(g, bc, envs); return; + case 0b01010000: _g0_2d4d_1100(g, bc, envs); return; + case 0b01010001: _g0_2d4d_1101(g, bc, envs); return; + case 0b01010100: _g0_2d4d_1110(g, bc, envs); return; + case 0b01100000: _g0_2d4d_1200(g, bc, envs); return; + case 0b10000000: _g0_2d4d_2000(g, bc, envs); return; + case 0b10000001: _g0_2d4d_2001(g, bc, envs); return; + case 0b10000100: _g0_2d4d_2010(g, bc, envs); return; + case 0b10010000: _g0_2d4d_2100(g, bc, envs); return; + case 0b11000000: _g0_2d4d_3000(g, bc, envs); return; + } + //fprintf(stderr, "Dimension error for CINTg0_2e_lj2d4d: iklj = %d %d %d %d", + // (int)envs->li_ceil, (int)envs->lk_ceil, + // (int)envs->ll_ceil, (int)envs->lj_ceil); +} + +static inline void _srg0_2d4d_0000(dtype *g, Rys2eT *bc, CINTEnvVars *envs) +{ + g[0] = 1; + g[1] = 1; + g[2] = 1; + g[3] = 1; + + +} + +static inline void _srg0_2d4d_0001(dtype *g, Rys2eT *bc, CINTEnvVars *envs) +{ + dtype *cpx = bc->c0px; + dtype *cpy = bc->c0py; + dtype *cpz = bc->c0pz; + g[0] = 1; + g[1] = 1; + g[2] = cpx[0]; + g[3] = cpx[1]; + g[4] = 1; + g[5] = 1; + g[6] = cpy[0]; + g[7] = cpy[1]; + + + g[10] = cpz[0] * g[8]; + g[11] = cpz[1] * g[9]; +} + +static inline void _srg0_2d4d_0002(dtype *g, Rys2eT *bc, CINTEnvVars *envs) +{ + dtype *cpx = bc->c0px; + dtype *cpy = bc->c0py; + dtype *cpz = bc->c0pz; + dtype *b01 = bc->b01; + g[0] = 1; + g[1] = 1; + g[2] = 1; + g[3] = 1; + g[4] = cpx[0]; + g[5] = cpx[1]; + g[6] = cpx[2]; + g[7] = cpx[3]; + g[8] = cpx[0] * cpx[0] + b01[0]; + g[9] = cpx[1] * cpx[1] + b01[1]; + g[10] = cpx[2] * cpx[2] + b01[2]; + g[11] = cpx[3] * cpx[3] + b01[3]; + g[12] = 1; + g[13] = 1; + g[14] = 1; + g[15] = 1; + g[16] = cpy[0]; + g[17] = cpy[1]; + g[18] = cpy[2]; + g[19] = cpy[3]; + g[20] = cpy[0] * cpy[0] + b01[0]; + g[21] = cpy[1] * cpy[1] + b01[1]; + g[22] = cpy[2] * cpy[2] + b01[2]; + g[23] = cpy[3] * cpy[3] + b01[3]; + + + + + g[28] = cpz[0] * g[24]; + g[29] = cpz[1] * g[25]; + g[30] = cpz[2] * g[26]; + g[31] = cpz[3] * g[27]; + g[32] = cpz[0] * g[28] + b01[0] * g[24]; + g[33] = cpz[1] * g[29] + b01[1] * g[25]; + g[34] = cpz[2] * g[30] + b01[2] * g[26]; + g[35] = cpz[3] * g[31] + b01[3] * g[27]; +} + +static inline void _srg0_2d4d_0003(dtype *g, Rys2eT *bc, CINTEnvVars *envs) +{ + dtype *cpx = bc->c0px; + dtype *cpy = bc->c0py; + dtype *cpz = bc->c0pz; + dtype *b01 = bc->b01; + g[0] = 1; + g[1] = 1; + g[2] = 1; + g[3] = 1; + g[4] = cpx[0]; + g[5] = cpx[1]; + g[6] = cpx[2]; + g[7] = cpx[3]; + g[8] = cpx[0] * cpx[0] + b01[0]; + g[9] = cpx[1] * cpx[1] + b01[1]; + g[10] = cpx[2] * cpx[2] + b01[2]; + g[11] = cpx[3] * cpx[3] + b01[3]; + g[12] = cpx[0] * (g[8] + 2 * b01[0]); + g[13] = cpx[1] * (g[9] + 2 * b01[1]); + g[14] = cpx[2] * (g[10] + 2 * b01[2]); + g[15] = cpx[3] * (g[11] + 2 * b01[3]); + g[16] = 1; + g[17] = 1; + g[18] = 1; + g[19] = 1; + g[20] = cpy[0]; + g[21] = cpy[1]; + g[22] = cpy[2]; + g[23] = cpy[3]; + g[24] = cpy[0] * cpy[0] + b01[0]; + g[25] = cpy[1] * cpy[1] + b01[1]; + g[26] = cpy[2] * cpy[2] + b01[2]; + g[27] = cpy[3] * cpy[3] + b01[3]; + g[28] = cpy[0] * (g[24] + 2 * b01[0]); + g[29] = cpy[1] * (g[25] + 2 * b01[1]); + g[30] = cpy[2] * (g[26] + 2 * b01[2]); + g[31] = cpy[3] * (g[27] + 2 * b01[3]); + + + + + g[36] = cpz[0] * g[32]; + g[37] = cpz[1] * g[33]; + g[38] = cpz[2] * g[34]; + g[39] = cpz[3] * g[35]; + g[40] = cpz[0] * g[36] + b01[0] * g[32]; + g[41] = cpz[1] * g[37] + b01[1] * g[33]; + g[42] = cpz[2] * g[38] + b01[2] * g[34]; + g[43] = cpz[3] * g[39] + b01[3] * g[35]; + g[44] = cpz[0] * g[40] + 2 * b01[0] * g[36]; + g[45] = cpz[1] * g[41] + 2 * b01[1] * g[37]; + g[46] = cpz[2] * g[42] + 2 * b01[2] * g[38]; + g[47] = cpz[3] * g[43] + 2 * b01[3] * g[39]; +} + +static inline void _srg0_2d4d_0010(dtype *g, Rys2eT *bc, CINTEnvVars *envs) +{ + dtype *cpx = bc->c0px; + dtype *cpy = bc->c0py; + dtype *cpz = bc->c0pz; + g[0] = 1; + g[1] = 1; + g[2] = cpx[0]; + g[3] = cpx[1]; + g[4] = 1; + g[5] = 1; + g[6] = cpy[0]; + g[7] = cpy[1]; + + + g[10] = cpz[0] * g[8]; + g[11] = cpz[1] * g[9]; +} + +static inline void _srg0_2d4d_0011(dtype *g, Rys2eT *bc, CINTEnvVars *envs) +{ + dtype *cpx = bc->c0px; + dtype *cpy = bc->c0py; + dtype *cpz = bc->c0pz; + dtype *b01 = bc->b01; + dtype xkxl = envs->rkrl[0]; + dtype ykyl = envs->rkrl[1]; + dtype zkzl = envs->rkrl[2]; + g[0] = 1; + g[1] = 1; + g[2] = 1; + g[3] = 1; + g[8] = cpx[0]; + g[9] = cpx[1]; + g[10] = cpx[2]; + g[11] = cpx[3]; + g[12] = cpx[0] * (xkxl + cpx[0]) + b01[0]; + g[13] = cpx[1] * (xkxl + cpx[1]) + b01[1]; + g[14] = cpx[2] * (xkxl + cpx[2]) + b01[2]; + g[15] = cpx[3] * (xkxl + cpx[3]) + b01[3]; + g[4] = xkxl + cpx[0]; + g[5] = xkxl + cpx[1]; + g[6] = xkxl + cpx[2]; + g[7] = xkxl + cpx[3]; + g[24] = 1; + g[25] = 1; + g[26] = 1; + g[27] = 1; + g[32] = cpy[0]; + g[33] = cpy[1]; + g[34] = cpy[2]; + g[35] = cpy[3]; + g[36] = cpy[0] * (ykyl + cpy[0]) + b01[0]; + g[37] = cpy[1] * (ykyl + cpy[1]) + b01[1]; + g[38] = cpy[2] * (ykyl + cpy[2]) + b01[2]; + g[39] = cpy[3] * (ykyl + cpy[3]) + b01[3]; + g[28] = ykyl + cpy[0]; + g[29] = ykyl + cpy[1]; + g[30] = ykyl + cpy[2]; + g[31] = ykyl + cpy[3]; + + + + + g[56] = cpz[0] * g[48]; + g[57] = cpz[1] * g[49]; + g[58] = cpz[2] * g[50]; + g[59] = cpz[3] * g[51]; + g[60] = g[56] * (zkzl + cpz[0]) + b01[0] * g[48]; + g[61] = g[57] * (zkzl + cpz[1]) + b01[1] * g[49]; + g[62] = g[58] * (zkzl + cpz[2]) + b01[2] * g[50]; + g[63] = g[59] * (zkzl + cpz[3]) + b01[3] * g[51]; + g[52] = g[48] * (zkzl + cpz[0]); + g[53] = g[49] * (zkzl + cpz[1]); + g[54] = g[50] * (zkzl + cpz[2]); + g[55] = g[51] * (zkzl + cpz[3]); +} + +static inline void _srg0_2d4d_0012(dtype *g, Rys2eT *bc, CINTEnvVars *envs) +{ + dtype *cpx = bc->c0px; + dtype *cpy = bc->c0py; + dtype *cpz = bc->c0pz; + dtype *b01 = bc->b01; + dtype xkxl = envs->rkrl[0]; + dtype ykyl = envs->rkrl[1]; + dtype zkzl = envs->rkrl[2]; + g[0] = 1; + g[1] = 1; + g[2] = 1; + g[3] = 1; + g[8] = cpx[0]; + g[9] = cpx[1]; + g[10] = cpx[2]; + g[11] = cpx[3]; + g[16] = cpx[0] * cpx[0] + b01[0]; + g[17] = cpx[1] * cpx[1] + b01[1]; + g[18] = cpx[2] * cpx[2] + b01[2]; + g[19] = cpx[3] * cpx[3] + b01[3]; + g[20] = g[16] * (xkxl + cpx[0]) + cpx[0] * 2 * b01[0]; + g[21] = g[17] * (xkxl + cpx[1]) + cpx[1] * 2 * b01[1]; + g[22] = g[18] * (xkxl + cpx[2]) + cpx[2] * 2 * b01[2]; + g[23] = g[19] * (xkxl + cpx[3]) + cpx[3] * 2 * b01[3]; + g[12] = cpx[0] * (xkxl + cpx[0]) + b01[0]; + g[13] = cpx[1] * (xkxl + cpx[1]) + b01[1]; + g[14] = cpx[2] * (xkxl + cpx[2]) + b01[2]; + g[15] = cpx[3] * (xkxl + cpx[3]) + b01[3]; + g[4] = xkxl + cpx[0]; + g[5] = xkxl + cpx[1]; + g[6] = xkxl + cpx[2]; + g[7] = xkxl + cpx[3]; + g[32] = 1; + g[33] = 1; + g[34] = 1; + g[35] = 1; + g[40] = cpy[0]; + g[41] = cpy[1]; + g[42] = cpy[2]; + g[43] = cpy[3]; + g[48] = cpy[0] * cpy[0] + b01[0]; + g[49] = cpy[1] * cpy[1] + b01[1]; + g[50] = cpy[2] * cpy[2] + b01[2]; + g[51] = cpy[3] * cpy[3] + b01[3]; + g[52] = g[48] * (ykyl + cpy[0]) + cpy[0] * 2 * b01[0]; + g[53] = g[49] * (ykyl + cpy[1]) + cpy[1] * 2 * b01[1]; + g[54] = g[50] * (ykyl + cpy[2]) + cpy[2] * 2 * b01[2]; + g[55] = g[51] * (ykyl + cpy[3]) + cpy[3] * 2 * b01[3]; + g[44] = cpy[0] * (ykyl + cpy[0]) + b01[0]; + g[45] = cpy[1] * (ykyl + cpy[1]) + b01[1]; + g[46] = cpy[2] * (ykyl + cpy[2]) + b01[2]; + g[47] = cpy[3] * (ykyl + cpy[3]) + b01[3]; + g[36] = ykyl + cpy[0]; + g[37] = ykyl + cpy[1]; + g[38] = ykyl + cpy[2]; + g[39] = ykyl + cpy[3]; + + + + + g[72] = cpz[0] * g[64]; + g[73] = cpz[1] * g[65]; + g[74] = cpz[2] * g[66]; + g[75] = cpz[3] * g[67]; + g[80] = cpz[0] * g[72] + b01[0] * g[64]; + g[81] = cpz[1] * g[73] + b01[1] * g[65]; + g[82] = cpz[2] * g[74] + b01[2] * g[66]; + g[83] = cpz[3] * g[75] + b01[3] * g[67]; + g[84] = g[80] * (zkzl + cpz[0]) + 2 * b01[0] * g[72]; + g[85] = g[81] * (zkzl + cpz[1]) + 2 * b01[1] * g[73]; + g[86] = g[82] * (zkzl + cpz[2]) + 2 * b01[2] * g[74]; + g[87] = g[83] * (zkzl + cpz[3]) + 2 * b01[3] * g[75]; + g[76] = g[72] * (zkzl + cpz[0]) + b01[0] * g[64]; + g[77] = g[73] * (zkzl + cpz[1]) + b01[1] * g[65]; + g[78] = g[74] * (zkzl + cpz[2]) + b01[2] * g[66]; + g[79] = g[75] * (zkzl + cpz[3]) + b01[3] * g[67]; + g[68] = g[64] * (zkzl + cpz[0]); + g[69] = g[65] * (zkzl + cpz[1]); + g[70] = g[66] * (zkzl + cpz[2]); + g[71] = g[67] * (zkzl + cpz[3]); +} + +static inline void _srg0_2d4d_0020(dtype *g, Rys2eT *bc, CINTEnvVars *envs) +{ + dtype *cpx = bc->c0px; + dtype *cpy = bc->c0py; + dtype *cpz = bc->c0pz; + dtype *b01 = bc->b01; + g[0] = 1; + g[1] = 1; + g[2] = 1; + g[3] = 1; + g[4] = cpx[0]; + g[5] = cpx[1]; + g[6] = cpx[2]; + g[7] = cpx[3]; + g[8] = cpx[0] * cpx[0] + b01[0]; + g[9] = cpx[1] * cpx[1] + b01[1]; + g[10] = cpx[2] * cpx[2] + b01[2]; + g[11] = cpx[3] * cpx[3] + b01[3]; + g[12] = 1; + g[13] = 1; + g[14] = 1; + g[15] = 1; + g[16] = cpy[0]; + g[17] = cpy[1]; + g[18] = cpy[2]; + g[19] = cpy[3]; + g[20] = cpy[0] * cpy[0] + b01[0]; + g[21] = cpy[1] * cpy[1] + b01[1]; + g[22] = cpy[2] * cpy[2] + b01[2]; + g[23] = cpy[3] * cpy[3] + b01[3]; + + + + + g[28] = cpz[0] * g[24]; + g[29] = cpz[1] * g[25]; + g[30] = cpz[2] * g[26]; + g[31] = cpz[3] * g[27]; + g[32] = cpz[0] * g[28] + b01[0] * g[24]; + g[33] = cpz[1] * g[29] + b01[1] * g[25]; + g[34] = cpz[2] * g[30] + b01[2] * g[26]; + g[35] = cpz[3] * g[31] + b01[3] * g[27]; +} + +static inline void _srg0_2d4d_0021(dtype *g, Rys2eT *bc, CINTEnvVars *envs) +{ + dtype *cpx = bc->c0px; + dtype *cpy = bc->c0py; + dtype *cpz = bc->c0pz; + dtype *b01 = bc->b01; + dtype xkxl = envs->rkrl[0]; + dtype ykyl = envs->rkrl[1]; + dtype zkzl = envs->rkrl[2]; + g[0] = 1; + g[1] = 1; + g[2] = 1; + g[3] = 1; + g[4] = cpx[0]; + g[5] = cpx[1]; + g[6] = cpx[2]; + g[7] = cpx[3]; + g[8] = cpx[0] * cpx[0] + b01[0]; + g[9] = cpx[1] * cpx[1] + b01[1]; + g[10] = cpx[2] * cpx[2] + b01[2]; + g[11] = cpx[3] * cpx[3] + b01[3]; + g[16] = xkxl + cpx[0]; + g[17] = xkxl + cpx[1]; + g[18] = xkxl + cpx[2]; + g[19] = xkxl + cpx[3]; + g[20] = cpx[0] * (xkxl + cpx[0]) + b01[0]; + g[21] = cpx[1] * (xkxl + cpx[1]) + b01[1]; + g[22] = cpx[2] * (xkxl + cpx[2]) + b01[2]; + g[23] = cpx[3] * (xkxl + cpx[3]) + b01[3]; + g[24] = g[8] * (xkxl + cpx[0]) + cpx[0] * 2 * b01[0]; + g[25] = g[9] * (xkxl + cpx[1]) + cpx[1] * 2 * b01[1]; + g[26] = g[10] * (xkxl + cpx[2]) + cpx[2] * 2 * b01[2]; + g[27] = g[11] * (xkxl + cpx[3]) + cpx[3] * 2 * b01[3]; + g[32] = 1; + g[33] = 1; + g[34] = 1; + g[35] = 1; + g[36] = cpy[0]; + g[37] = cpy[1]; + g[38] = cpy[2]; + g[39] = cpy[3]; + g[40] = cpy[0] * cpy[0] + b01[0]; + g[41] = cpy[1] * cpy[1] + b01[1]; + g[42] = cpy[2] * cpy[2] + b01[2]; + g[43] = cpy[3] * cpy[3] + b01[3]; + g[48] = ykyl + cpy[0]; + g[49] = ykyl + cpy[1]; + g[50] = ykyl + cpy[2]; + g[51] = ykyl + cpy[3]; + g[52] = cpy[0] * (ykyl + cpy[0]) + b01[0]; + g[53] = cpy[1] * (ykyl + cpy[1]) + b01[1]; + g[54] = cpy[2] * (ykyl + cpy[2]) + b01[2]; + g[55] = cpy[3] * (ykyl + cpy[3]) + b01[3]; + g[56] = g[40] * (ykyl + cpy[0]) + cpy[0] * 2 * b01[0]; + g[57] = g[41] * (ykyl + cpy[1]) + cpy[1] * 2 * b01[1]; + g[58] = g[42] * (ykyl + cpy[2]) + cpy[2] * 2 * b01[2]; + g[59] = g[43] * (ykyl + cpy[3]) + cpy[3] * 2 * b01[3]; + + + + + g[68] = cpz[0] * g[64]; + g[69] = cpz[1] * g[65]; + g[70] = cpz[2] * g[66]; + g[71] = cpz[3] * g[67]; + g[72] = cpz[0] * g[68] + b01[0] * g[64]; + g[73] = cpz[1] * g[69] + b01[1] * g[65]; + g[74] = cpz[2] * g[70] + b01[2] * g[66]; + g[75] = cpz[3] * g[71] + b01[3] * g[67]; + g[80] = g[64] * (zkzl + cpz[0]); + g[81] = g[65] * (zkzl + cpz[1]); + g[82] = g[66] * (zkzl + cpz[2]); + g[83] = g[67] * (zkzl + cpz[3]); + g[84] = g[68] * (zkzl + cpz[0]) + b01[0] * g[64]; + g[85] = g[69] * (zkzl + cpz[1]) + b01[1] * g[65]; + g[86] = g[70] * (zkzl + cpz[2]) + b01[2] * g[66]; + g[87] = g[71] * (zkzl + cpz[3]) + b01[3] * g[67]; + g[88] = g[72] * (zkzl + cpz[0]) + 2 * b01[0] * g[68]; + g[89] = g[73] * (zkzl + cpz[1]) + 2 * b01[1] * g[69]; + g[90] = g[74] * (zkzl + cpz[2]) + 2 * b01[2] * g[70]; + g[91] = g[75] * (zkzl + cpz[3]) + 2 * b01[3] * g[71]; +} + +static inline void _srg0_2d4d_0030(dtype *g, Rys2eT *bc, CINTEnvVars *envs) +{ + dtype *cpx = bc->c0px; + dtype *cpy = bc->c0py; + dtype *cpz = bc->c0pz; + dtype *b01 = bc->b01; + g[0] = 1; + g[1] = 1; + g[2] = 1; + g[3] = 1; + g[4] = cpx[0]; + g[5] = cpx[1]; + g[6] = cpx[2]; + g[7] = cpx[3]; + g[8] = cpx[0] * cpx[0] + b01[0]; + g[9] = cpx[1] * cpx[1] + b01[1]; + g[10] = cpx[2] * cpx[2] + b01[2]; + g[11] = cpx[3] * cpx[3] + b01[3]; + g[12] = cpx[0] * (g[8] + 2 * b01[0]); + g[13] = cpx[1] * (g[9] + 2 * b01[1]); + g[14] = cpx[2] * (g[10] + 2 * b01[2]); + g[15] = cpx[3] * (g[11] + 2 * b01[3]); + g[16] = 1; + g[17] = 1; + g[18] = 1; + g[19] = 1; + g[20] = cpy[0]; + g[21] = cpy[1]; + g[22] = cpy[2]; + g[23] = cpy[3]; + g[24] = cpy[0] * cpy[0] + b01[0]; + g[25] = cpy[1] * cpy[1] + b01[1]; + g[26] = cpy[2] * cpy[2] + b01[2]; + g[27] = cpy[3] * cpy[3] + b01[3]; + g[28] = cpy[0] * (g[24] + 2 * b01[0]); + g[29] = cpy[1] * (g[25] + 2 * b01[1]); + g[30] = cpy[2] * (g[26] + 2 * b01[2]); + g[31] = cpy[3] * (g[27] + 2 * b01[3]); + + + + + g[36] = cpz[0] * g[32]; + g[37] = cpz[1] * g[33]; + g[38] = cpz[2] * g[34]; + g[39] = cpz[3] * g[35]; + g[40] = cpz[0] * g[36] + b01[0] * g[32]; + g[41] = cpz[1] * g[37] + b01[1] * g[33]; + g[42] = cpz[2] * g[38] + b01[2] * g[34]; + g[43] = cpz[3] * g[39] + b01[3] * g[35]; + g[44] = cpz[0] * g[40] + 2 * b01[0] * g[36]; + g[45] = cpz[1] * g[41] + 2 * b01[1] * g[37]; + g[46] = cpz[2] * g[42] + 2 * b01[2] * g[38]; + g[47] = cpz[3] * g[43] + 2 * b01[3] * g[39]; +} + +static inline void _srg0_2d4d_0100(dtype *g, Rys2eT *bc, CINTEnvVars *envs) +{ + dtype *c0x = bc->c00x; + dtype *c0y = bc->c00y; + dtype *c0z = bc->c00z; + g[0] = 1; + g[1] = 1; + g[2] = c0x[0]; + g[3] = c0x[1]; + g[4] = 1; + g[5] = 1; + g[6] = c0y[0]; + g[7] = c0y[1]; + + + g[10] = c0z[0] * g[8]; + g[11] = c0z[1] * g[9]; +} + +static inline void _srg0_2d4d_0101(dtype *g, Rys2eT *bc, CINTEnvVars *envs) +{ + dtype *c0x = bc->c00x; + dtype *c0y = bc->c00y; + dtype *c0z = bc->c00z; + dtype *cpx = bc->c0px; + dtype *cpy = bc->c0py; + dtype *cpz = bc->c0pz; + dtype *b00 = bc->b00; + g[0] = 1; + g[1] = 1; + g[2] = 1; + g[3] = 1; + g[4] = cpx[0]; + g[5] = cpx[1]; + g[6] = cpx[2]; + g[7] = cpx[3]; + g[8] = c0x[0]; + g[9] = c0x[1]; + g[10] = c0x[2]; + g[11] = c0x[3]; + g[12] = cpx[0] * c0x[0] + b00[0]; + g[13] = cpx[1] * c0x[1] + b00[1]; + g[14] = cpx[2] * c0x[2] + b00[2]; + g[15] = cpx[3] * c0x[3] + b00[3]; + g[16] = 1; + g[17] = 1; + g[18] = 1; + g[19] = 1; + g[20] = cpy[0]; + g[21] = cpy[1]; + g[22] = cpy[2]; + g[23] = cpy[3]; + g[24] = c0y[0]; + g[25] = c0y[1]; + g[26] = c0y[2]; + g[27] = c0y[3]; + g[28] = cpy[0] * c0y[0] + b00[0]; + g[29] = cpy[1] * c0y[1] + b00[1]; + g[30] = cpy[2] * c0y[2] + b00[2]; + g[31] = cpy[3] * c0y[3] + b00[3]; + + + + + g[36] = cpz[0] * g[32]; + g[37] = cpz[1] * g[33]; + g[38] = cpz[2] * g[34]; + g[39] = cpz[3] * g[35]; + g[40] = c0z[0] * g[32]; + g[41] = c0z[1] * g[33]; + g[42] = c0z[2] * g[34]; + g[43] = c0z[3] * g[35]; + g[44] = cpz[0] * g[40] + b00[0] * g[32]; + g[45] = cpz[1] * g[41] + b00[1] * g[33]; + g[46] = cpz[2] * g[42] + b00[2] * g[34]; + g[47] = cpz[3] * g[43] + b00[3] * g[35]; +} + +static inline void _srg0_2d4d_0102(dtype *g, Rys2eT *bc, CINTEnvVars *envs) +{ + dtype *c0x = bc->c00x; + dtype *c0y = bc->c00y; + dtype *c0z = bc->c00z; + dtype *cpx = bc->c0px; + dtype *cpy = bc->c0py; + dtype *cpz = bc->c0pz; + dtype *b00 = bc->b00; + dtype *b01 = bc->b01; + g[0] = 1; + g[1] = 1; + g[2] = 1; + g[3] = 1; + g[4] = cpx[0]; + g[5] = cpx[1]; + g[6] = cpx[2]; + g[7] = cpx[3]; + g[12] = c0x[0]; + g[13] = c0x[1]; + g[14] = c0x[2]; + g[15] = c0x[3]; + g[8] = cpx[0] * cpx[0] + b01[0]; + g[9] = cpx[1] * cpx[1] + b01[1]; + g[10] = cpx[2] * cpx[2] + b01[2]; + g[11] = cpx[3] * cpx[3] + b01[3]; + g[16] = cpx[0] * c0x[0] + b00[0]; + g[17] = cpx[1] * c0x[1] + b00[1]; + g[18] = cpx[2] * c0x[2] + b00[2]; + g[19] = cpx[3] * c0x[3] + b00[3]; + g[20] = cpx[0] * (g[16] + b00[0]) + b01[0] * c0x[0]; + g[21] = cpx[1] * (g[17] + b00[1]) + b01[1] * c0x[1]; + g[22] = cpx[2] * (g[18] + b00[2]) + b01[2] * c0x[2]; + g[23] = cpx[3] * (g[19] + b00[3]) + b01[3] * c0x[3]; + g[24] = 1; + g[25] = 1; + g[26] = 1; + g[27] = 1; + g[28] = cpy[0]; + g[29] = cpy[1]; + g[30] = cpy[2]; + g[31] = cpy[3]; + g[36] = c0y[0]; + g[37] = c0y[1]; + g[38] = c0y[2]; + g[39] = c0y[3]; + g[32] = cpy[0] * cpy[0] + b01[0]; + g[33] = cpy[1] * cpy[1] + b01[1]; + g[34] = cpy[2] * cpy[2] + b01[2]; + g[35] = cpy[3] * cpy[3] + b01[3]; + g[40] = cpy[0] * c0y[0] + b00[0]; + g[41] = cpy[1] * c0y[1] + b00[1]; + g[42] = cpy[2] * c0y[2] + b00[2]; + g[43] = cpy[3] * c0y[3] + b00[3]; + g[44] = cpy[0] * (g[40] + b00[0]) + b01[0] * c0y[0]; + g[45] = cpy[1] * (g[41] + b00[1]) + b01[1] * c0y[1]; + g[46] = cpy[2] * (g[42] + b00[2]) + b01[2] * c0y[2]; + g[47] = cpy[3] * (g[43] + b00[3]) + b01[3] * c0y[3]; + + + + + g[52] = cpz[0] * g[48]; + g[53] = cpz[1] * g[49]; + g[54] = cpz[2] * g[50]; + g[55] = cpz[3] * g[51]; + g[60] = c0z[0] * g[48]; + g[61] = c0z[1] * g[49]; + g[62] = c0z[2] * g[50]; + g[63] = c0z[3] * g[51]; + g[56] = cpz[0] * g[52] + b01[0] * g[48]; + g[57] = cpz[1] * g[53] + b01[1] * g[49]; + g[58] = cpz[2] * g[54] + b01[2] * g[50]; + g[59] = cpz[3] * g[55] + b01[3] * g[51]; + g[64] = cpz[0] * g[60] + b00[0] * g[48]; + g[65] = cpz[1] * g[61] + b00[1] * g[49]; + g[66] = cpz[2] * g[62] + b00[2] * g[50]; + g[67] = cpz[3] * g[63] + b00[3] * g[51]; + g[68] = cpz[0] * g[64] + b01[0] * g[60] + b00[0] * g[52]; + g[69] = cpz[1] * g[65] + b01[1] * g[61] + b00[1] * g[53]; + g[70] = cpz[2] * g[66] + b01[2] * g[62] + b00[2] * g[54]; + g[71] = cpz[3] * g[67] + b01[3] * g[63] + b00[3] * g[55]; +} + +static inline void _srg0_2d4d_0110(dtype *g, Rys2eT *bc, CINTEnvVars *envs) +{ + dtype *c0x = bc->c00x; + dtype *c0y = bc->c00y; + dtype *c0z = bc->c00z; + dtype *cpx = bc->c0px; + dtype *cpy = bc->c0py; + dtype *cpz = bc->c0pz; + dtype *b00 = bc->b00; + g[0] = 1; + g[1] = 1; + g[2] = 1; + g[3] = 1; + g[4] = cpx[0]; + g[5] = cpx[1]; + g[6] = cpx[2]; + g[7] = cpx[3]; + g[8] = c0x[0]; + g[9] = c0x[1]; + g[10] = c0x[2]; + g[11] = c0x[3]; + g[12] = cpx[0] * c0x[0] + b00[0]; + g[13] = cpx[1] * c0x[1] + b00[1]; + g[14] = cpx[2] * c0x[2] + b00[2]; + g[15] = cpx[3] * c0x[3] + b00[3]; + g[16] = 1; + g[17] = 1; + g[18] = 1; + g[19] = 1; + g[20] = cpy[0]; + g[21] = cpy[1]; + g[22] = cpy[2]; + g[23] = cpy[3]; + g[24] = c0y[0]; + g[25] = c0y[1]; + g[26] = c0y[2]; + g[27] = c0y[3]; + g[28] = cpy[0] * c0y[0] + b00[0]; + g[29] = cpy[1] * c0y[1] + b00[1]; + g[30] = cpy[2] * c0y[2] + b00[2]; + g[31] = cpy[3] * c0y[3] + b00[3]; + + + + + g[36] = cpz[0] * g[32]; + g[37] = cpz[1] * g[33]; + g[38] = cpz[2] * g[34]; + g[39] = cpz[3] * g[35]; + g[40] = c0z[0] * g[32]; + g[41] = c0z[1] * g[33]; + g[42] = c0z[2] * g[34]; + g[43] = c0z[3] * g[35]; + g[44] = cpz[0] * g[40] + b00[0] * g[32]; + g[45] = cpz[1] * g[41] + b00[1] * g[33]; + g[46] = cpz[2] * g[42] + b00[2] * g[34]; + g[47] = cpz[3] * g[43] + b00[3] * g[35]; +} + +static inline void _srg0_2d4d_0111(dtype *g, Rys2eT *bc, CINTEnvVars *envs) +{ + dtype *c0x = bc->c00x; + dtype *c0y = bc->c00y; + dtype *c0z = bc->c00z; + dtype *cpx = bc->c0px; + dtype *cpy = bc->c0py; + dtype *cpz = bc->c0pz; + dtype *b00 = bc->b00; + dtype *b01 = bc->b01; + dtype xkxl = envs->rkrl[0]; + dtype ykyl = envs->rkrl[1]; + dtype zkzl = envs->rkrl[2]; + g[0] = 1; + g[1] = 1; + g[2] = 1; + g[3] = 1; + g[24] = c0x[0]; + g[25] = c0x[1]; + g[26] = c0x[2]; + g[27] = c0x[3]; + g[8] = cpx[0]; + g[9] = cpx[1]; + g[10] = cpx[2]; + g[11] = cpx[3]; + g[32] = cpx[0] * c0x[0] + b00[0]; + g[33] = cpx[1] * c0x[1] + b00[1]; + g[34] = cpx[2] * c0x[2] + b00[2]; + g[35] = cpx[3] * c0x[3] + b00[3]; + g[12] = cpx[0] * (xkxl + cpx[0]) + b01[0]; + g[13] = cpx[1] * (xkxl + cpx[1]) + b01[1]; + g[14] = cpx[2] * (xkxl + cpx[2]) + b01[2]; + g[15] = cpx[3] * (xkxl + cpx[3]) + b01[3]; + g[36] = g[32] * (xkxl + cpx[0]) + cpx[0] * b00[0] + b01[0] * c0x[0]; + g[37] = g[33] * (xkxl + cpx[1]) + cpx[1] * b00[1] + b01[1] * c0x[1]; + g[38] = g[34] * (xkxl + cpx[2]) + cpx[2] * b00[2] + b01[2] * c0x[2]; + g[39] = g[35] * (xkxl + cpx[3]) + cpx[3] * b00[3] + b01[3] * c0x[3]; + g[4] = xkxl + cpx[0]; + g[5] = xkxl + cpx[1]; + g[6] = xkxl + cpx[2]; + g[7] = xkxl + cpx[3]; + g[28] = c0x[0] * (xkxl + cpx[0]) + b00[0]; + g[29] = c0x[1] * (xkxl + cpx[1]) + b00[1]; + g[30] = c0x[2] * (xkxl + cpx[2]) + b00[2]; + g[31] = c0x[3] * (xkxl + cpx[3]) + b00[3]; + g[48] = 1; + g[49] = 1; + g[50] = 1; + g[51] = 1; + g[72] = c0y[0]; + g[73] = c0y[1]; + g[74] = c0y[2]; + g[75] = c0y[3]; + g[56] = cpy[0]; + g[57] = cpy[1]; + g[58] = cpy[2]; + g[59] = cpy[3]; + g[80] = cpy[0] * c0y[0] + b00[0]; + g[81] = cpy[1] * c0y[1] + b00[1]; + g[82] = cpy[2] * c0y[2] + b00[2]; + g[83] = cpy[3] * c0y[3] + b00[3]; + g[60] = cpy[0] * (ykyl + cpy[0]) + b01[0]; + g[61] = cpy[1] * (ykyl + cpy[1]) + b01[1]; + g[62] = cpy[2] * (ykyl + cpy[2]) + b01[2]; + g[63] = cpy[3] * (ykyl + cpy[3]) + b01[3]; + g[84] = g[80] * (ykyl + cpy[0]) + cpy[0] * b00[0] + b01[0] * c0y[0]; + g[85] = g[81] * (ykyl + cpy[1]) + cpy[1] * b00[1] + b01[1] * c0y[1]; + g[86] = g[82] * (ykyl + cpy[2]) + cpy[2] * b00[2] + b01[2] * c0y[2]; + g[87] = g[83] * (ykyl + cpy[3]) + cpy[3] * b00[3] + b01[3] * c0y[3]; + g[52] = ykyl + cpy[0]; + g[53] = ykyl + cpy[1]; + g[54] = ykyl + cpy[2]; + g[55] = ykyl + cpy[3]; + g[76] = c0y[0] * (ykyl + cpy[0]) + b00[0]; + g[77] = c0y[1] * (ykyl + cpy[1]) + b00[1]; + g[78] = c0y[2] * (ykyl + cpy[2]) + b00[2]; + g[79] = c0y[3] * (ykyl + cpy[3]) + b00[3]; + + + + + g[120] = c0z[0] * g[96]; + g[121] = c0z[1] * g[97]; + g[122] = c0z[2] * g[98]; + g[123] = c0z[3] * g[99]; + g[104] = cpz[0] * g[96]; + g[105] = cpz[1] * g[97]; + g[106] = cpz[2] * g[98]; + g[107] = cpz[3] * g[99]; + g[128] = cpz[0] * g[120] + b00[0] * g[96]; + g[129] = cpz[1] * g[121] + b00[1] * g[97]; + g[130] = cpz[2] * g[122] + b00[2] * g[98]; + g[131] = cpz[3] * g[123] + b00[3] * g[99]; + g[108] = g[104] * (zkzl + cpz[0]) + b01[0] * g[96]; + g[109] = g[105] * (zkzl + cpz[1]) + b01[1] * g[97]; + g[110] = g[106] * (zkzl + cpz[2]) + b01[2] * g[98]; + g[111] = g[107] * (zkzl + cpz[3]) + b01[3] * g[99]; + g[132] = g[128] * (zkzl + cpz[0]) + b01[0] * g[120] + b00[0] * g[104]; + g[133] = g[129] * (zkzl + cpz[1]) + b01[1] * g[121] + b00[1] * g[105]; + g[134] = g[130] * (zkzl + cpz[2]) + b01[2] * g[122] + b00[2] * g[106]; + g[135] = g[131] * (zkzl + cpz[3]) + b01[3] * g[123] + b00[3] * g[107]; + g[100] = g[96] * (zkzl + cpz[0]); + g[101] = g[97] * (zkzl + cpz[1]); + g[102] = g[98] * (zkzl + cpz[2]); + g[103] = g[99] * (zkzl + cpz[3]); + g[124] = g[120] * (zkzl + cpz[0]) + b00[0] * g[96]; + g[125] = g[121] * (zkzl + cpz[1]) + b00[1] * g[97]; + g[126] = g[122] * (zkzl + cpz[2]) + b00[2] * g[98]; + g[127] = g[123] * (zkzl + cpz[3]) + b00[3] * g[99]; +} + +static inline void _srg0_2d4d_0120(dtype *g, Rys2eT *bc, CINTEnvVars *envs) +{ + dtype *c0x = bc->c00x; + dtype *c0y = bc->c00y; + dtype *c0z = bc->c00z; + dtype *cpx = bc->c0px; + dtype *cpy = bc->c0py; + dtype *cpz = bc->c0pz; + dtype *b00 = bc->b00; + dtype *b01 = bc->b01; + g[0] = 1; + g[1] = 1; + g[2] = 1; + g[3] = 1; + g[4] = cpx[0]; + g[5] = cpx[1]; + g[6] = cpx[2]; + g[7] = cpx[3]; + g[12] = c0x[0]; + g[13] = c0x[1]; + g[14] = c0x[2]; + g[15] = c0x[3]; + g[8] = cpx[0] * cpx[0] + b01[0]; + g[9] = cpx[1] * cpx[1] + b01[1]; + g[10] = cpx[2] * cpx[2] + b01[2]; + g[11] = cpx[3] * cpx[3] + b01[3]; + g[16] = cpx[0] * c0x[0] + b00[0]; + g[17] = cpx[1] * c0x[1] + b00[1]; + g[18] = cpx[2] * c0x[2] + b00[2]; + g[19] = cpx[3] * c0x[3] + b00[3]; + g[20] = cpx[0] * (g[16] + b00[0]) + b01[0] * c0x[0]; + g[21] = cpx[1] * (g[17] + b00[1]) + b01[1] * c0x[1]; + g[22] = cpx[2] * (g[18] + b00[2]) + b01[2] * c0x[2]; + g[23] = cpx[3] * (g[19] + b00[3]) + b01[3] * c0x[3]; + g[24] = 1; + g[25] = 1; + g[26] = 1; + g[27] = 1; + g[28] = cpy[0]; + g[29] = cpy[1]; + g[30] = cpy[2]; + g[31] = cpy[3]; + g[36] = c0y[0]; + g[37] = c0y[1]; + g[38] = c0y[2]; + g[39] = c0y[3]; + g[32] = cpy[0] * cpy[0] + b01[0]; + g[33] = cpy[1] * cpy[1] + b01[1]; + g[34] = cpy[2] * cpy[2] + b01[2]; + g[35] = cpy[3] * cpy[3] + b01[3]; + g[40] = cpy[0] * c0y[0] + b00[0]; + g[41] = cpy[1] * c0y[1] + b00[1]; + g[42] = cpy[2] * c0y[2] + b00[2]; + g[43] = cpy[3] * c0y[3] + b00[3]; + g[44] = cpy[0] * (g[40] + b00[0]) + b01[0] * c0y[0]; + g[45] = cpy[1] * (g[41] + b00[1]) + b01[1] * c0y[1]; + g[46] = cpy[2] * (g[42] + b00[2]) + b01[2] * c0y[2]; + g[47] = cpy[3] * (g[43] + b00[3]) + b01[3] * c0y[3]; + + + + + g[52] = cpz[0] * g[48]; + g[53] = cpz[1] * g[49]; + g[54] = cpz[2] * g[50]; + g[55] = cpz[3] * g[51]; + g[60] = c0z[0] * g[48]; + g[61] = c0z[1] * g[49]; + g[62] = c0z[2] * g[50]; + g[63] = c0z[3] * g[51]; + g[56] = cpz[0] * g[52] + b01[0] * g[48]; + g[57] = cpz[1] * g[53] + b01[1] * g[49]; + g[58] = cpz[2] * g[54] + b01[2] * g[50]; + g[59] = cpz[3] * g[55] + b01[3] * g[51]; + g[64] = cpz[0] * g[60] + b00[0] * g[48]; + g[65] = cpz[1] * g[61] + b00[1] * g[49]; + g[66] = cpz[2] * g[62] + b00[2] * g[50]; + g[67] = cpz[3] * g[63] + b00[3] * g[51]; + g[68] = cpz[0] * g[64] + b01[0] * g[60] + b00[0] * g[52]; + g[69] = cpz[1] * g[65] + b01[1] * g[61] + b00[1] * g[53]; + g[70] = cpz[2] * g[66] + b01[2] * g[62] + b00[2] * g[54]; + g[71] = cpz[3] * g[67] + b01[3] * g[63] + b00[3] * g[55]; +} + +static inline void _srg0_2d4d_0200(dtype *g, Rys2eT *bc, CINTEnvVars *envs) +{ + dtype *c0x = bc->c00x; + dtype *c0y = bc->c00y; + dtype *c0z = bc->c00z; + dtype *b10 = bc->b10; + g[0] = 1; + g[1] = 1; + g[2] = 1; + g[3] = 1; + g[4] = c0x[0]; + g[5] = c0x[1]; + g[6] = c0x[2]; + g[7] = c0x[3]; + g[8] = c0x[0] * c0x[0] + b10[0]; + g[9] = c0x[1] * c0x[1] + b10[1]; + g[10] = c0x[2] * c0x[2] + b10[2]; + g[11] = c0x[3] * c0x[3] + b10[3]; + g[12] = 1; + g[13] = 1; + g[14] = 1; + g[15] = 1; + g[16] = c0y[0]; + g[17] = c0y[1]; + g[18] = c0y[2]; + g[19] = c0y[3]; + g[20] = c0y[0] * c0y[0] + b10[0]; + g[21] = c0y[1] * c0y[1] + b10[1]; + g[22] = c0y[2] * c0y[2] + b10[2]; + g[23] = c0y[3] * c0y[3] + b10[3]; + + + + + g[28] = c0z[0] * g[24]; + g[29] = c0z[1] * g[25]; + g[30] = c0z[2] * g[26]; + g[31] = c0z[3] * g[27]; + g[32] = c0z[0] * g[28] + b10[0] * g[24]; + g[33] = c0z[1] * g[29] + b10[1] * g[25]; + g[34] = c0z[2] * g[30] + b10[2] * g[26]; + g[35] = c0z[3] * g[31] + b10[3] * g[27]; +} + +static inline void _srg0_2d4d_0201(dtype *g, Rys2eT *bc, CINTEnvVars *envs) +{ + dtype *c0x = bc->c00x; + dtype *c0y = bc->c00y; + dtype *c0z = bc->c00z; + dtype *cpx = bc->c0px; + dtype *cpy = bc->c0py; + dtype *cpz = bc->c0pz; + dtype *b00 = bc->b00; + dtype *b10 = bc->b10; + g[0] = 1; + g[1] = 1; + g[2] = 1; + g[3] = 1; + g[8] = c0x[0]; + g[9] = c0x[1]; + g[10] = c0x[2]; + g[11] = c0x[3]; + g[16] = c0x[0] * c0x[0] + b10[0]; + g[17] = c0x[1] * c0x[1] + b10[1]; + g[18] = c0x[2] * c0x[2] + b10[2]; + g[19] = c0x[3] * c0x[3] + b10[3]; + g[4] = cpx[0]; + g[5] = cpx[1]; + g[6] = cpx[2]; + g[7] = cpx[3]; + g[12] = cpx[0] * c0x[0] + b00[0]; + g[13] = cpx[1] * c0x[1] + b00[1]; + g[14] = cpx[2] * c0x[2] + b00[2]; + g[15] = cpx[3] * c0x[3] + b00[3]; + g[20] = c0x[0] * (g[12] + b00[0]) + b10[0] * cpx[0]; + g[21] = c0x[1] * (g[13] + b00[1]) + b10[1] * cpx[1]; + g[22] = c0x[2] * (g[14] + b00[2]) + b10[2] * cpx[2]; + g[23] = c0x[3] * (g[15] + b00[3]) + b10[3] * cpx[3]; + g[24] = 1; + g[25] = 1; + g[26] = 1; + g[27] = 1; + g[32] = c0y[0]; + g[33] = c0y[1]; + g[34] = c0y[2]; + g[35] = c0y[3]; + g[40] = c0y[0] * c0y[0] + b10[0]; + g[41] = c0y[1] * c0y[1] + b10[1]; + g[42] = c0y[2] * c0y[2] + b10[2]; + g[43] = c0y[3] * c0y[3] + b10[3]; + g[28] = cpy[0]; + g[29] = cpy[1]; + g[30] = cpy[2]; + g[31] = cpy[3]; + g[36] = cpy[0] * c0y[0] + b00[0]; + g[37] = cpy[1] * c0y[1] + b00[1]; + g[38] = cpy[2] * c0y[2] + b00[2]; + g[39] = cpy[3] * c0y[3] + b00[3]; + g[44] = c0y[0] * (g[36] + b00[0]) + b10[0] * cpy[0]; + g[45] = c0y[1] * (g[37] + b00[1]) + b10[1] * cpy[1]; + g[46] = c0y[2] * (g[38] + b00[2]) + b10[2] * cpy[2]; + g[47] = c0y[3] * (g[39] + b00[3]) + b10[3] * cpy[3]; + + + + + g[56] = c0z[0] * g[48]; + g[57] = c0z[1] * g[49]; + g[58] = c0z[2] * g[50]; + g[59] = c0z[3] * g[51]; + g[64] = c0z[0] * g[56] + b10[0] * g[48]; + g[65] = c0z[1] * g[57] + b10[1] * g[49]; + g[66] = c0z[2] * g[58] + b10[2] * g[50]; + g[67] = c0z[3] * g[59] + b10[3] * g[51]; + g[52] = cpz[0] * g[48]; + g[53] = cpz[1] * g[49]; + g[54] = cpz[2] * g[50]; + g[55] = cpz[3] * g[51]; + g[60] = cpz[0] * g[56] + b00[0] * g[48]; + g[61] = cpz[1] * g[57] + b00[1] * g[49]; + g[62] = cpz[2] * g[58] + b00[2] * g[50]; + g[63] = cpz[3] * g[59] + b00[3] * g[51]; + g[68] = c0z[0] * g[60] + b10[0] * g[52] + b00[0] * g[56]; + g[69] = c0z[1] * g[61] + b10[1] * g[53] + b00[1] * g[57]; + g[70] = c0z[2] * g[62] + b10[2] * g[54] + b00[2] * g[58]; + g[71] = c0z[3] * g[63] + b10[3] * g[55] + b00[3] * g[59]; +} + +static inline void _srg0_2d4d_0210(dtype *g, Rys2eT *bc, CINTEnvVars *envs) +{ + dtype *c0x = bc->c00x; + dtype *c0y = bc->c00y; + dtype *c0z = bc->c00z; + dtype *cpx = bc->c0px; + dtype *cpy = bc->c0py; + dtype *cpz = bc->c0pz; + dtype *b00 = bc->b00; + dtype *b10 = bc->b10; + g[0] = 1; + g[1] = 1; + g[2] = 1; + g[3] = 1; + g[4] = cpx[0]; + g[5] = cpx[1]; + g[6] = cpx[2]; + g[7] = cpx[3]; + g[8] = c0x[0]; + g[9] = c0x[1]; + g[10] = c0x[2]; + g[11] = c0x[3]; + g[12] = cpx[0] * c0x[0] + b00[0]; + g[13] = cpx[1] * c0x[1] + b00[1]; + g[14] = cpx[2] * c0x[2] + b00[2]; + g[15] = cpx[3] * c0x[3] + b00[3]; + g[16] = c0x[0] * c0x[0] + b10[0]; + g[17] = c0x[1] * c0x[1] + b10[1]; + g[18] = c0x[2] * c0x[2] + b10[2]; + g[19] = c0x[3] * c0x[3] + b10[3]; + g[20] = c0x[0] * (g[12] + b00[0]) + b10[0] * cpx[0]; + g[21] = c0x[1] * (g[13] + b00[1]) + b10[1] * cpx[1]; + g[22] = c0x[2] * (g[14] + b00[2]) + b10[2] * cpx[2]; + g[23] = c0x[3] * (g[15] + b00[3]) + b10[3] * cpx[3]; + g[24] = 1; + g[25] = 1; + g[26] = 1; + g[27] = 1; + g[28] = cpy[0]; + g[29] = cpy[1]; + g[30] = cpy[2]; + g[31] = cpy[3]; + g[32] = c0y[0]; + g[33] = c0y[1]; + g[34] = c0y[2]; + g[35] = c0y[3]; + g[36] = cpy[0] * c0y[0] + b00[0]; + g[37] = cpy[1] * c0y[1] + b00[1]; + g[38] = cpy[2] * c0y[2] + b00[2]; + g[39] = cpy[3] * c0y[3] + b00[3]; + g[40] = c0y[0] * c0y[0] + b10[0]; + g[41] = c0y[1] * c0y[1] + b10[1]; + g[42] = c0y[2] * c0y[2] + b10[2]; + g[43] = c0y[3] * c0y[3] + b10[3]; + g[44] = c0y[0] * (g[36] + b00[0]) + b10[0] * cpy[0]; + g[45] = c0y[1] * (g[37] + b00[1]) + b10[1] * cpy[1]; + g[46] = c0y[2] * (g[38] + b00[2]) + b10[2] * cpy[2]; + g[47] = c0y[3] * (g[39] + b00[3]) + b10[3] * cpy[3]; + + + + + g[52] = cpz[0] * g[48]; + g[53] = cpz[1] * g[49]; + g[54] = cpz[2] * g[50]; + g[55] = cpz[3] * g[51]; + g[56] = c0z[0] * g[48]; + g[57] = c0z[1] * g[49]; + g[58] = c0z[2] * g[50]; + g[59] = c0z[3] * g[51]; + g[60] = cpz[0] * g[56] + b00[0] * g[48]; + g[61] = cpz[1] * g[57] + b00[1] * g[49]; + g[62] = cpz[2] * g[58] + b00[2] * g[50]; + g[63] = cpz[3] * g[59] + b00[3] * g[51]; + g[64] = c0z[0] * g[56] + b10[0] * g[48]; + g[65] = c0z[1] * g[57] + b10[1] * g[49]; + g[66] = c0z[2] * g[58] + b10[2] * g[50]; + g[67] = c0z[3] * g[59] + b10[3] * g[51]; + g[68] = c0z[0] * g[60] + b10[0] * g[52] + b00[0] * g[56]; + g[69] = c0z[1] * g[61] + b10[1] * g[53] + b00[1] * g[57]; + g[70] = c0z[2] * g[62] + b10[2] * g[54] + b00[2] * g[58]; + g[71] = c0z[3] * g[63] + b10[3] * g[55] + b00[3] * g[59]; +} + +static inline void _srg0_2d4d_0300(dtype *g, Rys2eT *bc, CINTEnvVars *envs) +{ + dtype *c0x = bc->c00x; + dtype *c0y = bc->c00y; + dtype *c0z = bc->c00z; + dtype *b10 = bc->b10; + g[0] = 1; + g[1] = 1; + g[2] = 1; + g[3] = 1; + g[4] = c0x[0]; + g[5] = c0x[1]; + g[6] = c0x[2]; + g[7] = c0x[3]; + g[8] = c0x[0] * c0x[0] + b10[0]; + g[9] = c0x[1] * c0x[1] + b10[1]; + g[10] = c0x[2] * c0x[2] + b10[2]; + g[11] = c0x[3] * c0x[3] + b10[3]; + g[12] = c0x[0] * (g[8] + 2 * b10[0]); + g[13] = c0x[1] * (g[9] + 2 * b10[1]); + g[14] = c0x[2] * (g[10] + 2 * b10[2]); + g[15] = c0x[3] * (g[11] + 2 * b10[3]); + g[16] = 1; + g[17] = 1; + g[18] = 1; + g[19] = 1; + g[20] = c0y[0]; + g[21] = c0y[1]; + g[22] = c0y[2]; + g[23] = c0y[3]; + g[24] = c0y[0] * c0y[0] + b10[0]; + g[25] = c0y[1] * c0y[1] + b10[1]; + g[26] = c0y[2] * c0y[2] + b10[2]; + g[27] = c0y[3] * c0y[3] + b10[3]; + g[28] = c0y[0] * (g[24] + 2 * b10[0]); + g[29] = c0y[1] * (g[25] + 2 * b10[1]); + g[30] = c0y[2] * (g[26] + 2 * b10[2]); + g[31] = c0y[3] * (g[27] + 2 * b10[3]); + + + + + g[36] = c0z[0] * g[32]; + g[37] = c0z[1] * g[33]; + g[38] = c0z[2] * g[34]; + g[39] = c0z[3] * g[35]; + g[40] = c0z[0] * g[36] + b10[0] * g[32]; + g[41] = c0z[1] * g[37] + b10[1] * g[33]; + g[42] = c0z[2] * g[38] + b10[2] * g[34]; + g[43] = c0z[3] * g[39] + b10[3] * g[35]; + g[44] = c0z[0] * g[40] + 2 * b10[0] * g[36]; + g[45] = c0z[1] * g[41] + 2 * b10[1] * g[37]; + g[46] = c0z[2] * g[42] + 2 * b10[2] * g[38]; + g[47] = c0z[3] * g[43] + 2 * b10[3] * g[39]; +} + +static inline void _srg0_2d4d_1000(dtype *g, Rys2eT *bc, CINTEnvVars *envs) +{ + dtype *c0x = bc->c00x; + dtype *c0y = bc->c00y; + dtype *c0z = bc->c00z; + g[0] = 1; + g[1] = 1; + g[2] = c0x[0]; + g[3] = c0x[1]; + g[4] = 1; + g[5] = 1; + g[6] = c0y[0]; + g[7] = c0y[1]; + + + g[10] = c0z[0] * g[8]; + g[11] = c0z[1] * g[9]; +} + +static inline void _srg0_2d4d_1001(dtype *g, Rys2eT *bc, CINTEnvVars *envs) +{ + dtype *c0x = bc->c00x; + dtype *c0y = bc->c00y; + dtype *c0z = bc->c00z; + dtype *cpx = bc->c0px; + dtype *cpy = bc->c0py; + dtype *cpz = bc->c0pz; + dtype *b00 = bc->b00; + g[0] = 1; + g[1] = 1; + g[2] = 1; + g[3] = 1; + g[4] = c0x[0]; + g[5] = c0x[1]; + g[6] = c0x[2]; + g[7] = c0x[3]; + g[8] = cpx[0]; + g[9] = cpx[1]; + g[10] = cpx[2]; + g[11] = cpx[3]; + g[12] = cpx[0] * c0x[0] + b00[0]; + g[13] = cpx[1] * c0x[1] + b00[1]; + g[14] = cpx[2] * c0x[2] + b00[2]; + g[15] = cpx[3] * c0x[3] + b00[3]; + g[16] = 1; + g[17] = 1; + g[18] = 1; + g[19] = 1; + g[20] = c0y[0]; + g[21] = c0y[1]; + g[22] = c0y[2]; + g[23] = c0y[3]; + g[24] = cpy[0]; + g[25] = cpy[1]; + g[26] = cpy[2]; + g[27] = cpy[3]; + g[28] = cpy[0] * c0y[0] + b00[0]; + g[29] = cpy[1] * c0y[1] + b00[1]; + g[30] = cpy[2] * c0y[2] + b00[2]; + g[31] = cpy[3] * c0y[3] + b00[3]; + + + + + g[36] = c0z[0] * g[32]; + g[37] = c0z[1] * g[33]; + g[38] = c0z[2] * g[34]; + g[39] = c0z[3] * g[35]; + g[40] = cpz[0] * g[32]; + g[41] = cpz[1] * g[33]; + g[42] = cpz[2] * g[34]; + g[43] = cpz[3] * g[35]; + g[44] = cpz[0] * g[36] + b00[0] * g[32]; + g[45] = cpz[1] * g[37] + b00[1] * g[33]; + g[46] = cpz[2] * g[38] + b00[2] * g[34]; + g[47] = cpz[3] * g[39] + b00[3] * g[35]; +} + +static inline void _srg0_2d4d_1002(dtype *g, Rys2eT *bc, CINTEnvVars *envs) +{ + dtype *c0x = bc->c00x; + dtype *c0y = bc->c00y; + dtype *c0z = bc->c00z; + dtype *cpx = bc->c0px; + dtype *cpy = bc->c0py; + dtype *cpz = bc->c0pz; + dtype *b00 = bc->b00; + dtype *b01 = bc->b01; + g[0] = 1; + g[1] = 1; + g[2] = 1; + g[3] = 1; + g[4] = c0x[0]; + g[5] = c0x[1]; + g[6] = c0x[2]; + g[7] = c0x[3]; + g[8] = cpx[0]; + g[9] = cpx[1]; + g[10] = cpx[2]; + g[11] = cpx[3]; + g[12] = cpx[0] * c0x[0] + b00[0]; + g[13] = cpx[1] * c0x[1] + b00[1]; + g[14] = cpx[2] * c0x[2] + b00[2]; + g[15] = cpx[3] * c0x[3] + b00[3]; + g[16] = cpx[0] * cpx[0] + b01[0]; + g[17] = cpx[1] * cpx[1] + b01[1]; + g[18] = cpx[2] * cpx[2] + b01[2]; + g[19] = cpx[3] * cpx[3] + b01[3]; + g[20] = cpx[0] * (g[12] + b00[0]) + b01[0] * c0x[0]; + g[21] = cpx[1] * (g[13] + b00[1]) + b01[1] * c0x[1]; + g[22] = cpx[2] * (g[14] + b00[2]) + b01[2] * c0x[2]; + g[23] = cpx[3] * (g[15] + b00[3]) + b01[3] * c0x[3]; + g[24] = 1; + g[25] = 1; + g[26] = 1; + g[27] = 1; + g[28] = c0y[0]; + g[29] = c0y[1]; + g[30] = c0y[2]; + g[31] = c0y[3]; + g[32] = cpy[0]; + g[33] = cpy[1]; + g[34] = cpy[2]; + g[35] = cpy[3]; + g[36] = cpy[0] * c0y[0] + b00[0]; + g[37] = cpy[1] * c0y[1] + b00[1]; + g[38] = cpy[2] * c0y[2] + b00[2]; + g[39] = cpy[3] * c0y[3] + b00[3]; + g[40] = cpy[0] * cpy[0] + b01[0]; + g[41] = cpy[1] * cpy[1] + b01[1]; + g[42] = cpy[2] * cpy[2] + b01[2]; + g[43] = cpy[3] * cpy[3] + b01[3]; + g[44] = cpy[0] * (g[36] + b00[0]) + b01[0] * c0y[0]; + g[45] = cpy[1] * (g[37] + b00[1]) + b01[1] * c0y[1]; + g[46] = cpy[2] * (g[38] + b00[2]) + b01[2] * c0y[2]; + g[47] = cpy[3] * (g[39] + b00[3]) + b01[3] * c0y[3]; + + + + + g[52] = c0z[0] * g[48]; + g[53] = c0z[1] * g[49]; + g[54] = c0z[2] * g[50]; + g[55] = c0z[3] * g[51]; + g[56] = cpz[0] * g[48]; + g[57] = cpz[1] * g[49]; + g[58] = cpz[2] * g[50]; + g[59] = cpz[3] * g[51]; + g[60] = cpz[0] * g[52] + b00[0] * g[48]; + g[61] = cpz[1] * g[53] + b00[1] * g[49]; + g[62] = cpz[2] * g[54] + b00[2] * g[50]; + g[63] = cpz[3] * g[55] + b00[3] * g[51]; + g[64] = cpz[0] * g[56] + b01[0] * g[48]; + g[65] = cpz[1] * g[57] + b01[1] * g[49]; + g[66] = cpz[2] * g[58] + b01[2] * g[50]; + g[67] = cpz[3] * g[59] + b01[3] * g[51]; + g[68] = cpz[0] * g[60] + b01[0] * g[52] + b00[0] * g[56]; + g[69] = cpz[1] * g[61] + b01[1] * g[53] + b00[1] * g[57]; + g[70] = cpz[2] * g[62] + b01[2] * g[54] + b00[2] * g[58]; + g[71] = cpz[3] * g[63] + b01[3] * g[55] + b00[3] * g[59]; +} + +static inline void _srg0_2d4d_1010(dtype *g, Rys2eT *bc, CINTEnvVars *envs) +{ + dtype *c0x = bc->c00x; + dtype *c0y = bc->c00y; + dtype *c0z = bc->c00z; + dtype *cpx = bc->c0px; + dtype *cpy = bc->c0py; + dtype *cpz = bc->c0pz; + dtype *b00 = bc->b00; + g[0] = 1; + g[1] = 1; + g[2] = 1; + g[3] = 1; + g[4] = c0x[0]; + g[5] = c0x[1]; + g[6] = c0x[2]; + g[7] = c0x[3]; + g[8] = cpx[0]; + g[9] = cpx[1]; + g[10] = cpx[2]; + g[11] = cpx[3]; + g[12] = cpx[0] * c0x[0] + b00[0]; + g[13] = cpx[1] * c0x[1] + b00[1]; + g[14] = cpx[2] * c0x[2] + b00[2]; + g[15] = cpx[3] * c0x[3] + b00[3]; + g[16] = 1; + g[17] = 1; + g[18] = 1; + g[19] = 1; + g[20] = c0y[0]; + g[21] = c0y[1]; + g[22] = c0y[2]; + g[23] = c0y[3]; + g[24] = cpy[0]; + g[25] = cpy[1]; + g[26] = cpy[2]; + g[27] = cpy[3]; + g[28] = cpy[0] * c0y[0] + b00[0]; + g[29] = cpy[1] * c0y[1] + b00[1]; + g[30] = cpy[2] * c0y[2] + b00[2]; + g[31] = cpy[3] * c0y[3] + b00[3]; + + + + + g[36] = c0z[0] * g[32]; + g[37] = c0z[1] * g[33]; + g[38] = c0z[2] * g[34]; + g[39] = c0z[3] * g[35]; + g[40] = cpz[0] * g[32]; + g[41] = cpz[1] * g[33]; + g[42] = cpz[2] * g[34]; + g[43] = cpz[3] * g[35]; + g[44] = cpz[0] * g[36] + b00[0] * g[32]; + g[45] = cpz[1] * g[37] + b00[1] * g[33]; + g[46] = cpz[2] * g[38] + b00[2] * g[34]; + g[47] = cpz[3] * g[39] + b00[3] * g[35]; +} + +static inline void _srg0_2d4d_1011(dtype *g, Rys2eT *bc, CINTEnvVars *envs) +{ + dtype *c0x = bc->c00x; + dtype *c0y = bc->c00y; + dtype *c0z = bc->c00z; + dtype *cpx = bc->c0px; + dtype *cpy = bc->c0py; + dtype *cpz = bc->c0pz; + dtype *b00 = bc->b00; + dtype *b01 = bc->b01; + dtype xkxl = envs->rkrl[0]; + dtype ykyl = envs->rkrl[1]; + dtype zkzl = envs->rkrl[2]; + g[0] = 1; + g[1] = 1; + g[2] = 1; + g[3] = 1; + g[4] = c0x[0]; + g[5] = c0x[1]; + g[6] = c0x[2]; + g[7] = c0x[3]; + g[16] = cpx[0]; + g[17] = cpx[1]; + g[18] = cpx[2]; + g[19] = cpx[3]; + g[20] = cpx[0] * c0x[0] + b00[0]; + g[21] = cpx[1] * c0x[1] + b00[1]; + g[22] = cpx[2] * c0x[2] + b00[2]; + g[23] = cpx[3] * c0x[3] + b00[3]; + g[24] = cpx[0] * (xkxl + cpx[0]) + b01[0]; + g[25] = cpx[1] * (xkxl + cpx[1]) + b01[1]; + g[26] = cpx[2] * (xkxl + cpx[2]) + b01[2]; + g[27] = cpx[3] * (xkxl + cpx[3]) + b01[3]; + g[28] = g[20] * (xkxl + cpx[0]) + cpx[0] * b00[0] + b01[0] * c0x[0]; + g[29] = g[21] * (xkxl + cpx[1]) + cpx[1] * b00[1] + b01[1] * c0x[1]; + g[30] = g[22] * (xkxl + cpx[2]) + cpx[2] * b00[2] + b01[2] * c0x[2]; + g[31] = g[23] * (xkxl + cpx[3]) + cpx[3] * b00[3] + b01[3] * c0x[3]; + g[8] = xkxl + cpx[0]; + g[9] = xkxl + cpx[1]; + g[10] = xkxl + cpx[2]; + g[11] = xkxl + cpx[3]; + g[12] = c0x[0] * (xkxl + cpx[0]) + b00[0]; + g[13] = c0x[1] * (xkxl + cpx[1]) + b00[1]; + g[14] = c0x[2] * (xkxl + cpx[2]) + b00[2]; + g[15] = c0x[3] * (xkxl + cpx[3]) + b00[3]; + g[48] = 1; + g[49] = 1; + g[50] = 1; + g[51] = 1; + g[52] = c0y[0]; + g[53] = c0y[1]; + g[54] = c0y[2]; + g[55] = c0y[3]; + g[64] = cpy[0]; + g[65] = cpy[1]; + g[66] = cpy[2]; + g[67] = cpy[3]; + g[68] = cpy[0] * c0y[0] + b00[0]; + g[69] = cpy[1] * c0y[1] + b00[1]; + g[70] = cpy[2] * c0y[2] + b00[2]; + g[71] = cpy[3] * c0y[3] + b00[3]; + g[72] = cpy[0] * (ykyl + cpy[0]) + b01[0]; + g[73] = cpy[1] * (ykyl + cpy[1]) + b01[1]; + g[74] = cpy[2] * (ykyl + cpy[2]) + b01[2]; + g[75] = cpy[3] * (ykyl + cpy[3]) + b01[3]; + g[76] = g[68] * (ykyl + cpy[0]) + cpy[0] * b00[0] + b01[0] * c0y[0]; + g[77] = g[69] * (ykyl + cpy[1]) + cpy[1] * b00[1] + b01[1] * c0y[1]; + g[78] = g[70] * (ykyl + cpy[2]) + cpy[2] * b00[2] + b01[2] * c0y[2]; + g[79] = g[71] * (ykyl + cpy[3]) + cpy[3] * b00[3] + b01[3] * c0y[3]; + g[56] = ykyl + cpy[0]; + g[57] = ykyl + cpy[1]; + g[58] = ykyl + cpy[2]; + g[59] = ykyl + cpy[3]; + g[60] = c0y[0] * (ykyl + cpy[0]) + b00[0]; + g[61] = c0y[1] * (ykyl + cpy[1]) + b00[1]; + g[62] = c0y[2] * (ykyl + cpy[2]) + b00[2]; + g[63] = c0y[3] * (ykyl + cpy[3]) + b00[3]; + + + + + g[100] = c0z[0] * g[96]; + g[101] = c0z[1] * g[97]; + g[102] = c0z[2] * g[98]; + g[103] = c0z[3] * g[99]; + g[112] = cpz[0] * g[96]; + g[113] = cpz[1] * g[97]; + g[114] = cpz[2] * g[98]; + g[115] = cpz[3] * g[99]; + g[116] = cpz[0] * g[100] + b00[0] * g[96]; + g[117] = cpz[1] * g[101] + b00[1] * g[97]; + g[118] = cpz[2] * g[102] + b00[2] * g[98]; + g[119] = cpz[3] * g[103] + b00[3] * g[99]; + g[120] = g[112] * (zkzl + cpz[0]) + b01[0] * g[96]; + g[121] = g[113] * (zkzl + cpz[1]) + b01[1] * g[97]; + g[122] = g[114] * (zkzl + cpz[2]) + b01[2] * g[98]; + g[123] = g[115] * (zkzl + cpz[3]) + b01[3] * g[99]; + g[124] = g[116] * (zkzl + cpz[0]) + b01[0] * g[100] + b00[0] * g[112]; + g[125] = g[117] * (zkzl + cpz[1]) + b01[1] * g[101] + b00[1] * g[113]; + g[126] = g[118] * (zkzl + cpz[2]) + b01[2] * g[102] + b00[2] * g[114]; + g[127] = g[119] * (zkzl + cpz[3]) + b01[3] * g[103] + b00[3] * g[115]; + g[104] = g[96] * (zkzl + cpz[0]); + g[105] = g[97] * (zkzl + cpz[1]); + g[106] = g[98] * (zkzl + cpz[2]); + g[107] = g[99] * (zkzl + cpz[3]); + g[108] = g[100] * (zkzl + cpz[0]) + b00[0] * g[96]; + g[109] = g[101] * (zkzl + cpz[1]) + b00[1] * g[97]; + g[110] = g[102] * (zkzl + cpz[2]) + b00[2] * g[98]; + g[111] = g[103] * (zkzl + cpz[3]) + b00[3] * g[99]; +} + +static inline void _srg0_2d4d_1020(dtype *g, Rys2eT *bc, CINTEnvVars *envs) +{ + dtype *c0x = bc->c00x; + dtype *c0y = bc->c00y; + dtype *c0z = bc->c00z; + dtype *cpx = bc->c0px; + dtype *cpy = bc->c0py; + dtype *cpz = bc->c0pz; + dtype *b00 = bc->b00; + dtype *b01 = bc->b01; + g[0] = 1; + g[1] = 1; + g[2] = 1; + g[3] = 1; + g[4] = c0x[0]; + g[5] = c0x[1]; + g[6] = c0x[2]; + g[7] = c0x[3]; + g[8] = cpx[0]; + g[9] = cpx[1]; + g[10] = cpx[2]; + g[11] = cpx[3]; + g[12] = cpx[0] * c0x[0] + b00[0]; + g[13] = cpx[1] * c0x[1] + b00[1]; + g[14] = cpx[2] * c0x[2] + b00[2]; + g[15] = cpx[3] * c0x[3] + b00[3]; + g[16] = cpx[0] * cpx[0] + b01[0]; + g[17] = cpx[1] * cpx[1] + b01[1]; + g[18] = cpx[2] * cpx[2] + b01[2]; + g[19] = cpx[3] * cpx[3] + b01[3]; + g[20] = cpx[0] * (g[12] + b00[0]) + b01[0] * c0x[0]; + g[21] = cpx[1] * (g[13] + b00[1]) + b01[1] * c0x[1]; + g[22] = cpx[2] * (g[14] + b00[2]) + b01[2] * c0x[2]; + g[23] = cpx[3] * (g[15] + b00[3]) + b01[3] * c0x[3]; + g[24] = 1; + g[25] = 1; + g[26] = 1; + g[27] = 1; + g[28] = c0y[0]; + g[29] = c0y[1]; + g[30] = c0y[2]; + g[31] = c0y[3]; + g[32] = cpy[0]; + g[33] = cpy[1]; + g[34] = cpy[2]; + g[35] = cpy[3]; + g[36] = cpy[0] * c0y[0] + b00[0]; + g[37] = cpy[1] * c0y[1] + b00[1]; + g[38] = cpy[2] * c0y[2] + b00[2]; + g[39] = cpy[3] * c0y[3] + b00[3]; + g[40] = cpy[0] * cpy[0] + b01[0]; + g[41] = cpy[1] * cpy[1] + b01[1]; + g[42] = cpy[2] * cpy[2] + b01[2]; + g[43] = cpy[3] * cpy[3] + b01[3]; + g[44] = cpy[0] * (g[36] + b00[0]) + b01[0] * c0y[0]; + g[45] = cpy[1] * (g[37] + b00[1]) + b01[1] * c0y[1]; + g[46] = cpy[2] * (g[38] + b00[2]) + b01[2] * c0y[2]; + g[47] = cpy[3] * (g[39] + b00[3]) + b01[3] * c0y[3]; + + + + + g[52] = c0z[0] * g[48]; + g[53] = c0z[1] * g[49]; + g[54] = c0z[2] * g[50]; + g[55] = c0z[3] * g[51]; + g[56] = cpz[0] * g[48]; + g[57] = cpz[1] * g[49]; + g[58] = cpz[2] * g[50]; + g[59] = cpz[3] * g[51]; + g[60] = cpz[0] * g[52] + b00[0] * g[48]; + g[61] = cpz[1] * g[53] + b00[1] * g[49]; + g[62] = cpz[2] * g[54] + b00[2] * g[50]; + g[63] = cpz[3] * g[55] + b00[3] * g[51]; + g[64] = cpz[0] * g[56] + b01[0] * g[48]; + g[65] = cpz[1] * g[57] + b01[1] * g[49]; + g[66] = cpz[2] * g[58] + b01[2] * g[50]; + g[67] = cpz[3] * g[59] + b01[3] * g[51]; + g[68] = cpz[0] * g[60] + b01[0] * g[52] + b00[0] * g[56]; + g[69] = cpz[1] * g[61] + b01[1] * g[53] + b00[1] * g[57]; + g[70] = cpz[2] * g[62] + b01[2] * g[54] + b00[2] * g[58]; + g[71] = cpz[3] * g[63] + b01[3] * g[55] + b00[3] * g[59]; +} + +static inline void _srg0_2d4d_1100(dtype *g, Rys2eT *bc, CINTEnvVars *envs) +{ + dtype *c0x = bc->c00x; + dtype *c0y = bc->c00y; + dtype *c0z = bc->c00z; + dtype *b10 = bc->b10; + dtype xixj = envs->rirj[0]; + dtype yiyj = envs->rirj[1]; + dtype zizj = envs->rirj[2]; + g[0] = 1; + g[1] = 1; + g[2] = 1; + g[3] = 1; + g[8] = c0x[0]; + g[9] = c0x[1]; + g[10] = c0x[2]; + g[11] = c0x[3]; + g[12] = c0x[0] * (xixj + c0x[0]) + b10[0]; + g[13] = c0x[1] * (xixj + c0x[1]) + b10[1]; + g[14] = c0x[2] * (xixj + c0x[2]) + b10[2]; + g[15] = c0x[3] * (xixj + c0x[3]) + b10[3]; + g[4] = xixj + c0x[0]; + g[5] = xixj + c0x[1]; + g[6] = xixj + c0x[2]; + g[7] = xixj + c0x[3]; + g[24] = 1; + g[25] = 1; + g[26] = 1; + g[27] = 1; + g[32] = c0y[0]; + g[33] = c0y[1]; + g[34] = c0y[2]; + g[35] = c0y[3]; + g[36] = c0y[0] * (yiyj + c0y[0]) + b10[0]; + g[37] = c0y[1] * (yiyj + c0y[1]) + b10[1]; + g[38] = c0y[2] * (yiyj + c0y[2]) + b10[2]; + g[39] = c0y[3] * (yiyj + c0y[3]) + b10[3]; + g[28] = yiyj + c0y[0]; + g[29] = yiyj + c0y[1]; + g[30] = yiyj + c0y[2]; + g[31] = yiyj + c0y[3]; + + + + + g[56] = c0z[0] * g[48]; + g[57] = c0z[1] * g[49]; + g[58] = c0z[2] * g[50]; + g[59] = c0z[3] * g[51]; + g[60] = g[56] * (zizj + c0z[0]) + b10[0] * g[48]; + g[61] = g[57] * (zizj + c0z[1]) + b10[1] * g[49]; + g[62] = g[58] * (zizj + c0z[2]) + b10[2] * g[50]; + g[63] = g[59] * (zizj + c0z[3]) + b10[3] * g[51]; + g[52] = g[48] * (zizj + c0z[0]); + g[53] = g[49] * (zizj + c0z[1]); + g[54] = g[50] * (zizj + c0z[2]); + g[55] = g[51] * (zizj + c0z[3]); +} + +static inline void _srg0_2d4d_1101(dtype *g, Rys2eT *bc, CINTEnvVars *envs) +{ + dtype *c0x = bc->c00x; + dtype *c0y = bc->c00y; + dtype *c0z = bc->c00z; + dtype *cpx = bc->c0px; + dtype *cpy = bc->c0py; + dtype *cpz = bc->c0pz; + dtype *b00 = bc->b00; + dtype *b10 = bc->b10; + dtype xixj = envs->rirj[0]; + dtype yiyj = envs->rirj[1]; + dtype zizj = envs->rirj[2]; + g[0] = 1; + g[1] = 1; + g[2] = 1; + g[3] = 1; + g[16] = c0x[0]; + g[17] = c0x[1]; + g[18] = c0x[2]; + g[19] = c0x[3]; + g[8] = cpx[0]; + g[9] = cpx[1]; + g[10] = cpx[2]; + g[11] = cpx[3]; + g[24] = cpx[0] * c0x[0] + b00[0]; + g[25] = cpx[1] * c0x[1] + b00[1]; + g[26] = cpx[2] * c0x[2] + b00[2]; + g[27] = cpx[3] * c0x[3] + b00[3]; + g[20] = c0x[0] * (xixj + c0x[0]) + b10[0]; + g[21] = c0x[1] * (xixj + c0x[1]) + b10[1]; + g[22] = c0x[2] * (xixj + c0x[2]) + b10[2]; + g[23] = c0x[3] * (xixj + c0x[3]) + b10[3]; + g[4] = xixj + c0x[0]; + g[5] = xixj + c0x[1]; + g[6] = xixj + c0x[2]; + g[7] = xixj + c0x[3]; + g[28] = g[24] * (xixj + c0x[0]) + c0x[0] * b00[0] + b10[0] * cpx[0]; + g[29] = g[25] * (xixj + c0x[1]) + c0x[1] * b00[1] + b10[1] * cpx[1]; + g[30] = g[26] * (xixj + c0x[2]) + c0x[2] * b00[2] + b10[2] * cpx[2]; + g[31] = g[27] * (xixj + c0x[3]) + c0x[3] * b00[3] + b10[3] * cpx[3]; + g[12] = cpx[0] * (xixj + c0x[0]) + b00[0]; + g[13] = cpx[1] * (xixj + c0x[1]) + b00[1]; + g[14] = cpx[2] * (xixj + c0x[2]) + b00[2]; + g[15] = cpx[3] * (xixj + c0x[3]) + b00[3]; + g[48] = 1; + g[49] = 1; + g[50] = 1; + g[51] = 1; + g[64] = c0y[0]; + g[65] = c0y[1]; + g[66] = c0y[2]; + g[67] = c0y[3]; + g[56] = cpy[0]; + g[57] = cpy[1]; + g[58] = cpy[2]; + g[59] = cpy[3]; + g[72] = cpy[0] * c0y[0] + b00[0]; + g[73] = cpy[1] * c0y[1] + b00[1]; + g[74] = cpy[2] * c0y[2] + b00[2]; + g[75] = cpy[3] * c0y[3] + b00[3]; + g[68] = c0y[0] * (yiyj + c0y[0]) + b10[0]; + g[69] = c0y[1] * (yiyj + c0y[1]) + b10[1]; + g[70] = c0y[2] * (yiyj + c0y[2]) + b10[2]; + g[71] = c0y[3] * (yiyj + c0y[3]) + b10[3]; + g[52] = yiyj + c0y[0]; + g[53] = yiyj + c0y[1]; + g[54] = yiyj + c0y[2]; + g[55] = yiyj + c0y[3]; + g[76] = g[72] * (yiyj + c0y[0]) + c0y[0] * b00[0] + b10[0] * cpy[0]; + g[77] = g[73] * (yiyj + c0y[1]) + c0y[1] * b00[1] + b10[1] * cpy[1]; + g[78] = g[74] * (yiyj + c0y[2]) + c0y[2] * b00[2] + b10[2] * cpy[2]; + g[79] = g[75] * (yiyj + c0y[3]) + c0y[3] * b00[3] + b10[3] * cpy[3]; + g[60] = cpy[0] * (yiyj + c0y[0]) + b00[0]; + g[61] = cpy[1] * (yiyj + c0y[1]) + b00[1]; + g[62] = cpy[2] * (yiyj + c0y[2]) + b00[2]; + g[63] = cpy[3] * (yiyj + c0y[3]) + b00[3]; + + + + + g[112] = c0z[0] * g[96]; + g[113] = c0z[1] * g[97]; + g[114] = c0z[2] * g[98]; + g[115] = c0z[3] * g[99]; + g[104] = cpz[0] * g[96]; + g[105] = cpz[1] * g[97]; + g[106] = cpz[2] * g[98]; + g[107] = cpz[3] * g[99]; + g[120] = cpz[0] * g[112] + b00[0] * g[96]; + g[121] = cpz[1] * g[113] + b00[1] * g[97]; + g[122] = cpz[2] * g[114] + b00[2] * g[98]; + g[123] = cpz[3] * g[115] + b00[3] * g[99]; + g[116] = g[112] * (zizj + c0z[0]) + b10[0] * g[96]; + g[117] = g[113] * (zizj + c0z[1]) + b10[1] * g[97]; + g[118] = g[114] * (zizj + c0z[2]) + b10[2] * g[98]; + g[119] = g[115] * (zizj + c0z[3]) + b10[3] * g[99]; + g[100] = g[96] * (zizj + c0z[0]); + g[101] = g[97] * (zizj + c0z[1]); + g[102] = g[98] * (zizj + c0z[2]); + g[103] = g[99] * (zizj + c0z[3]); + g[124] = g[120] * (zizj + c0z[0]) + b10[0] * g[104] + b00[0] * g[112]; + g[125] = g[121] * (zizj + c0z[1]) + b10[1] * g[105] + b00[1] * g[113]; + g[126] = g[122] * (zizj + c0z[2]) + b10[2] * g[106] + b00[2] * g[114]; + g[127] = g[123] * (zizj + c0z[3]) + b10[3] * g[107] + b00[3] * g[115]; + g[108] = zizj * g[104] + cpz[0] * g[112] + b00[0] * g[96]; + g[109] = zizj * g[105] + cpz[1] * g[113] + b00[1] * g[97]; + g[110] = zizj * g[106] + cpz[2] * g[114] + b00[2] * g[98]; + g[111] = zizj * g[107] + cpz[3] * g[115] + b00[3] * g[99]; +} + +static inline void _srg0_2d4d_1110(dtype *g, Rys2eT *bc, CINTEnvVars *envs) +{ + dtype *c0x = bc->c00x; + dtype *c0y = bc->c00y; + dtype *c0z = bc->c00z; + dtype *cpx = bc->c0px; + dtype *cpy = bc->c0py; + dtype *cpz = bc->c0pz; + dtype *b00 = bc->b00; + dtype *b10 = bc->b10; + dtype xixj = envs->rirj[0]; + dtype yiyj = envs->rirj[1]; + dtype zizj = envs->rirj[2]; + g[0] = 1; + g[1] = 1; + g[2] = 1; + g[3] = 1; + g[16] = c0x[0]; + g[17] = c0x[1]; + g[18] = c0x[2]; + g[19] = c0x[3]; + g[8] = cpx[0]; + g[9] = cpx[1]; + g[10] = cpx[2]; + g[11] = cpx[3]; + g[24] = cpx[0] * c0x[0] + b00[0]; + g[25] = cpx[1] * c0x[1] + b00[1]; + g[26] = cpx[2] * c0x[2] + b00[2]; + g[27] = cpx[3] * c0x[3] + b00[3]; + g[20] = c0x[0] * (xixj + c0x[0]) + b10[0]; + g[21] = c0x[1] * (xixj + c0x[1]) + b10[1]; + g[22] = c0x[2] * (xixj + c0x[2]) + b10[2]; + g[23] = c0x[3] * (xixj + c0x[3]) + b10[3]; + g[4] = xixj + c0x[0]; + g[5] = xixj + c0x[1]; + g[6] = xixj + c0x[2]; + g[7] = xixj + c0x[3]; + g[28] = g[24] * (xixj + c0x[0]) + c0x[0] * b00[0] + b10[0] * cpx[0]; + g[29] = g[25] * (xixj + c0x[1]) + c0x[1] * b00[1] + b10[1] * cpx[1]; + g[30] = g[26] * (xixj + c0x[2]) + c0x[2] * b00[2] + b10[2] * cpx[2]; + g[31] = g[27] * (xixj + c0x[3]) + c0x[3] * b00[3] + b10[3] * cpx[3]; + g[12] = cpx[0] * (xixj + c0x[0]) + b00[0]; + g[13] = cpx[1] * (xixj + c0x[1]) + b00[1]; + g[14] = cpx[2] * (xixj + c0x[2]) + b00[2]; + g[15] = cpx[3] * (xixj + c0x[3]) + b00[3]; + g[48] = 1; + g[49] = 1; + g[50] = 1; + g[51] = 1; + g[64] = c0y[0]; + g[65] = c0y[1]; + g[66] = c0y[2]; + g[67] = c0y[3]; + g[56] = cpy[0]; + g[57] = cpy[1]; + g[58] = cpy[2]; + g[59] = cpy[3]; + g[72] = cpy[0] * c0y[0] + b00[0]; + g[73] = cpy[1] * c0y[1] + b00[1]; + g[74] = cpy[2] * c0y[2] + b00[2]; + g[75] = cpy[3] * c0y[3] + b00[3]; + g[68] = c0y[0] * (yiyj + c0y[0]) + b10[0]; + g[69] = c0y[1] * (yiyj + c0y[1]) + b10[1]; + g[70] = c0y[2] * (yiyj + c0y[2]) + b10[2]; + g[71] = c0y[3] * (yiyj + c0y[3]) + b10[3]; + g[52] = yiyj + c0y[0]; + g[53] = yiyj + c0y[1]; + g[54] = yiyj + c0y[2]; + g[55] = yiyj + c0y[3]; + g[76] = g[72] * (yiyj + c0y[0]) + c0y[0] * b00[0] + b10[0] * cpy[0]; + g[77] = g[73] * (yiyj + c0y[1]) + c0y[1] * b00[1] + b10[1] * cpy[1]; + g[78] = g[74] * (yiyj + c0y[2]) + c0y[2] * b00[2] + b10[2] * cpy[2]; + g[79] = g[75] * (yiyj + c0y[3]) + c0y[3] * b00[3] + b10[3] * cpy[3]; + g[60] = cpy[0] * (yiyj + c0y[0]) + b00[0]; + g[61] = cpy[1] * (yiyj + c0y[1]) + b00[1]; + g[62] = cpy[2] * (yiyj + c0y[2]) + b00[2]; + g[63] = cpy[3] * (yiyj + c0y[3]) + b00[3]; + + + + + g[112] = c0z[0] * g[96]; + g[113] = c0z[1] * g[97]; + g[114] = c0z[2] * g[98]; + g[115] = c0z[3] * g[99]; + g[104] = cpz[0] * g[96]; + g[105] = cpz[1] * g[97]; + g[106] = cpz[2] * g[98]; + g[107] = cpz[3] * g[99]; + g[120] = cpz[0] * g[112] + b00[0] * g[96]; + g[121] = cpz[1] * g[113] + b00[1] * g[97]; + g[122] = cpz[2] * g[114] + b00[2] * g[98]; + g[123] = cpz[3] * g[115] + b00[3] * g[99]; + g[116] = g[112] * (zizj + c0z[0]) + b10[0] * g[96]; + g[117] = g[113] * (zizj + c0z[1]) + b10[1] * g[97]; + g[118] = g[114] * (zizj + c0z[2]) + b10[2] * g[98]; + g[119] = g[115] * (zizj + c0z[3]) + b10[3] * g[99]; + g[100] = g[96] * (zizj + c0z[0]); + g[101] = g[97] * (zizj + c0z[1]); + g[102] = g[98] * (zizj + c0z[2]); + g[103] = g[99] * (zizj + c0z[3]); + g[124] = g[120] * (zizj + c0z[0]) + b10[0] * g[104] + b00[0] * g[112]; + g[125] = g[121] * (zizj + c0z[1]) + b10[1] * g[105] + b00[1] * g[113]; + g[126] = g[122] * (zizj + c0z[2]) + b10[2] * g[106] + b00[2] * g[114]; + g[127] = g[123] * (zizj + c0z[3]) + b10[3] * g[107] + b00[3] * g[115]; + g[108] = zizj * g[104] + cpz[0] * g[112] + b00[0] * g[96]; + g[109] = zizj * g[105] + cpz[1] * g[113] + b00[1] * g[97]; + g[110] = zizj * g[106] + cpz[2] * g[114] + b00[2] * g[98]; + g[111] = zizj * g[107] + cpz[3] * g[115] + b00[3] * g[99]; +} + +static inline void _srg0_2d4d_1200(dtype *g, Rys2eT *bc, CINTEnvVars *envs) +{ + dtype *c0x = bc->c00x; + dtype *c0y = bc->c00y; + dtype *c0z = bc->c00z; + dtype *b10 = bc->b10; + dtype xixj = envs->rirj[0]; + dtype yiyj = envs->rirj[1]; + dtype zizj = envs->rirj[2]; + g[0] = 1; + g[1] = 1; + g[2] = 1; + g[3] = 1; + g[8] = c0x[0]; + g[9] = c0x[1]; + g[10] = c0x[2]; + g[11] = c0x[3]; + g[16] = c0x[0] * c0x[0] + b10[0]; + g[17] = c0x[1] * c0x[1] + b10[1]; + g[18] = c0x[2] * c0x[2] + b10[2]; + g[19] = c0x[3] * c0x[3] + b10[3]; + g[20] = g[16] * (xixj + c0x[0]) + c0x[0] * 2 * b10[0]; + g[21] = g[17] * (xixj + c0x[1]) + c0x[1] * 2 * b10[1]; + g[22] = g[18] * (xixj + c0x[2]) + c0x[2] * 2 * b10[2]; + g[23] = g[19] * (xixj + c0x[3]) + c0x[3] * 2 * b10[3]; + g[12] = c0x[0] * (xixj + c0x[0]) + b10[0]; + g[13] = c0x[1] * (xixj + c0x[1]) + b10[1]; + g[14] = c0x[2] * (xixj + c0x[2]) + b10[2]; + g[15] = c0x[3] * (xixj + c0x[3]) + b10[3]; + g[4] = xixj + c0x[0]; + g[5] = xixj + c0x[1]; + g[6] = xixj + c0x[2]; + g[7] = xixj + c0x[3]; + g[32] = 1; + g[33] = 1; + g[34] = 1; + g[35] = 1; + g[40] = c0y[0]; + g[41] = c0y[1]; + g[42] = c0y[2]; + g[43] = c0y[3]; + g[48] = c0y[0] * c0y[0] + b10[0]; + g[49] = c0y[1] * c0y[1] + b10[1]; + g[50] = c0y[2] * c0y[2] + b10[2]; + g[51] = c0y[3] * c0y[3] + b10[3]; + g[52] = g[48] * (yiyj + c0y[0]) + c0y[0] * 2 * b10[0]; + g[53] = g[49] * (yiyj + c0y[1]) + c0y[1] * 2 * b10[1]; + g[54] = g[50] * (yiyj + c0y[2]) + c0y[2] * 2 * b10[2]; + g[55] = g[51] * (yiyj + c0y[3]) + c0y[3] * 2 * b10[3]; + g[44] = c0y[0] * (yiyj + c0y[0]) + b10[0]; + g[45] = c0y[1] * (yiyj + c0y[1]) + b10[1]; + g[46] = c0y[2] * (yiyj + c0y[2]) + b10[2]; + g[47] = c0y[3] * (yiyj + c0y[3]) + b10[3]; + g[36] = yiyj + c0y[0]; + g[37] = yiyj + c0y[1]; + g[38] = yiyj + c0y[2]; + g[39] = yiyj + c0y[3]; + + + + + g[72] = c0z[0] * g[64]; + g[73] = c0z[1] * g[65]; + g[74] = c0z[2] * g[66]; + g[75] = c0z[3] * g[67]; + g[80] = c0z[0] * g[72] + b10[0] * g[64]; + g[81] = c0z[1] * g[73] + b10[1] * g[65]; + g[82] = c0z[2] * g[74] + b10[2] * g[66]; + g[83] = c0z[3] * g[75] + b10[3] * g[67]; + g[84] = g[80] * (zizj + c0z[0]) + 2 * b10[0] * g[72]; + g[85] = g[81] * (zizj + c0z[1]) + 2 * b10[1] * g[73]; + g[86] = g[82] * (zizj + c0z[2]) + 2 * b10[2] * g[74]; + g[87] = g[83] * (zizj + c0z[3]) + 2 * b10[3] * g[75]; + g[76] = g[72] * (zizj + c0z[0]) + b10[0] * g[64]; + g[77] = g[73] * (zizj + c0z[1]) + b10[1] * g[65]; + g[78] = g[74] * (zizj + c0z[2]) + b10[2] * g[66]; + g[79] = g[75] * (zizj + c0z[3]) + b10[3] * g[67]; + g[68] = g[64] * (zizj + c0z[0]); + g[69] = g[65] * (zizj + c0z[1]); + g[70] = g[66] * (zizj + c0z[2]); + g[71] = g[67] * (zizj + c0z[3]); +} + +static inline void _srg0_2d4d_2000(dtype *g, Rys2eT *bc, CINTEnvVars *envs) +{ + dtype *c0x = bc->c00x; + dtype *c0y = bc->c00y; + dtype *c0z = bc->c00z; + dtype *b10 = bc->b10; + g[0] = 1; + g[1] = 1; + g[2] = 1; + g[3] = 1; + g[4] = c0x[0]; + g[5] = c0x[1]; + g[6] = c0x[2]; + g[7] = c0x[3]; + g[8] = c0x[0] * c0x[0] + b10[0]; + g[9] = c0x[1] * c0x[1] + b10[1]; + g[10] = c0x[2] * c0x[2] + b10[2]; + g[11] = c0x[3] * c0x[3] + b10[3]; + g[12] = 1; + g[13] = 1; + g[14] = 1; + g[15] = 1; + g[16] = c0y[0]; + g[17] = c0y[1]; + g[18] = c0y[2]; + g[19] = c0y[3]; + g[20] = c0y[0] * c0y[0] + b10[0]; + g[21] = c0y[1] * c0y[1] + b10[1]; + g[22] = c0y[2] * c0y[2] + b10[2]; + g[23] = c0y[3] * c0y[3] + b10[3]; + + + + + g[28] = c0z[0] * g[24]; + g[29] = c0z[1] * g[25]; + g[30] = c0z[2] * g[26]; + g[31] = c0z[3] * g[27]; + g[32] = c0z[0] * g[28] + b10[0] * g[24]; + g[33] = c0z[1] * g[29] + b10[1] * g[25]; + g[34] = c0z[2] * g[30] + b10[2] * g[26]; + g[35] = c0z[3] * g[31] + b10[3] * g[27]; +} + +static inline void _srg0_2d4d_2001(dtype *g, Rys2eT *bc, CINTEnvVars *envs) +{ + dtype *c0x = bc->c00x; + dtype *c0y = bc->c00y; + dtype *c0z = bc->c00z; + dtype *cpx = bc->c0px; + dtype *cpy = bc->c0py; + dtype *cpz = bc->c0pz; + dtype *b00 = bc->b00; + dtype *b10 = bc->b10; + g[0] = 1; + g[1] = 1; + g[2] = 1; + g[3] = 1; + g[4] = c0x[0]; + g[5] = c0x[1]; + g[6] = c0x[2]; + g[7] = c0x[3]; + g[8] = c0x[0] * c0x[0] + b10[0]; + g[9] = c0x[1] * c0x[1] + b10[1]; + g[10] = c0x[2] * c0x[2] + b10[2]; + g[11] = c0x[3] * c0x[3] + b10[3]; + g[12] = cpx[0]; + g[13] = cpx[1]; + g[14] = cpx[2]; + g[15] = cpx[3]; + g[16] = cpx[0] * c0x[0] + b00[0]; + g[17] = cpx[1] * c0x[1] + b00[1]; + g[18] = cpx[2] * c0x[2] + b00[2]; + g[19] = cpx[3] * c0x[3] + b00[3]; + g[20] = c0x[0] * (g[16] + b00[0]) + b10[0] * cpx[0]; + g[21] = c0x[1] * (g[17] + b00[1]) + b10[1] * cpx[1]; + g[22] = c0x[2] * (g[18] + b00[2]) + b10[2] * cpx[2]; + g[23] = c0x[3] * (g[19] + b00[3]) + b10[3] * cpx[3]; + g[24] = 1; + g[25] = 1; + g[26] = 1; + g[27] = 1; + g[28] = c0y[0]; + g[29] = c0y[1]; + g[30] = c0y[2]; + g[31] = c0y[3]; + g[32] = c0y[0] * c0y[0] + b10[0]; + g[33] = c0y[1] * c0y[1] + b10[1]; + g[34] = c0y[2] * c0y[2] + b10[2]; + g[35] = c0y[3] * c0y[3] + b10[3]; + g[36] = cpy[0]; + g[37] = cpy[1]; + g[38] = cpy[2]; + g[39] = cpy[3]; + g[40] = cpy[0] * c0y[0] + b00[0]; + g[41] = cpy[1] * c0y[1] + b00[1]; + g[42] = cpy[2] * c0y[2] + b00[2]; + g[43] = cpy[3] * c0y[3] + b00[3]; + g[44] = c0y[0] * (g[40] + b00[0]) + b10[0] * cpy[0]; + g[45] = c0y[1] * (g[41] + b00[1]) + b10[1] * cpy[1]; + g[46] = c0y[2] * (g[42] + b00[2]) + b10[2] * cpy[2]; + g[47] = c0y[3] * (g[43] + b00[3]) + b10[3] * cpy[3]; + + + + + g[52] = c0z[0] * g[48]; + g[53] = c0z[1] * g[49]; + g[54] = c0z[2] * g[50]; + g[55] = c0z[3] * g[51]; + g[56] = c0z[0] * g[52] + b10[0] * g[48]; + g[57] = c0z[1] * g[53] + b10[1] * g[49]; + g[58] = c0z[2] * g[54] + b10[2] * g[50]; + g[59] = c0z[3] * g[55] + b10[3] * g[51]; + g[60] = cpz[0] * g[48]; + g[61] = cpz[1] * g[49]; + g[62] = cpz[2] * g[50]; + g[63] = cpz[3] * g[51]; + g[64] = cpz[0] * g[52] + b00[0] * g[48]; + g[65] = cpz[1] * g[53] + b00[1] * g[49]; + g[66] = cpz[2] * g[54] + b00[2] * g[50]; + g[67] = cpz[3] * g[55] + b00[3] * g[51]; + g[68] = c0z[0] * g[64] + b10[0] * g[60] + b00[0] * g[52]; + g[69] = c0z[1] * g[65] + b10[1] * g[61] + b00[1] * g[53]; + g[70] = c0z[2] * g[66] + b10[2] * g[62] + b00[2] * g[54]; + g[71] = c0z[3] * g[67] + b10[3] * g[63] + b00[3] * g[55]; +} + +static inline void _srg0_2d4d_2010(dtype *g, Rys2eT *bc, CINTEnvVars *envs) +{ + dtype *c0x = bc->c00x; + dtype *c0y = bc->c00y; + dtype *c0z = bc->c00z; + dtype *cpx = bc->c0px; + dtype *cpy = bc->c0py; + dtype *cpz = bc->c0pz; + dtype *b00 = bc->b00; + dtype *b10 = bc->b10; + g[0] = 1; + g[1] = 1; + g[2] = 1; + g[3] = 1; + g[4] = c0x[0]; + g[5] = c0x[1]; + g[6] = c0x[2]; + g[7] = c0x[3]; + g[8] = c0x[0] * c0x[0] + b10[0]; + g[9] = c0x[1] * c0x[1] + b10[1]; + g[10] = c0x[2] * c0x[2] + b10[2]; + g[11] = c0x[3] * c0x[3] + b10[3]; + g[12] = cpx[0]; + g[13] = cpx[1]; + g[14] = cpx[2]; + g[15] = cpx[3]; + g[16] = cpx[0] * c0x[0] + b00[0]; + g[17] = cpx[1] * c0x[1] + b00[1]; + g[18] = cpx[2] * c0x[2] + b00[2]; + g[19] = cpx[3] * c0x[3] + b00[3]; + g[20] = c0x[0] * (g[16] + b00[0]) + b10[0] * cpx[0]; + g[21] = c0x[1] * (g[17] + b00[1]) + b10[1] * cpx[1]; + g[22] = c0x[2] * (g[18] + b00[2]) + b10[2] * cpx[2]; + g[23] = c0x[3] * (g[19] + b00[3]) + b10[3] * cpx[3]; + g[24] = 1; + g[25] = 1; + g[26] = 1; + g[27] = 1; + g[28] = c0y[0]; + g[29] = c0y[1]; + g[30] = c0y[2]; + g[31] = c0y[3]; + g[32] = c0y[0] * c0y[0] + b10[0]; + g[33] = c0y[1] * c0y[1] + b10[1]; + g[34] = c0y[2] * c0y[2] + b10[2]; + g[35] = c0y[3] * c0y[3] + b10[3]; + g[36] = cpy[0]; + g[37] = cpy[1]; + g[38] = cpy[2]; + g[39] = cpy[3]; + g[40] = cpy[0] * c0y[0] + b00[0]; + g[41] = cpy[1] * c0y[1] + b00[1]; + g[42] = cpy[2] * c0y[2] + b00[2]; + g[43] = cpy[3] * c0y[3] + b00[3]; + g[44] = c0y[0] * (g[40] + b00[0]) + b10[0] * cpy[0]; + g[45] = c0y[1] * (g[41] + b00[1]) + b10[1] * cpy[1]; + g[46] = c0y[2] * (g[42] + b00[2]) + b10[2] * cpy[2]; + g[47] = c0y[3] * (g[43] + b00[3]) + b10[3] * cpy[3]; + + + + + g[52] = c0z[0] * g[48]; + g[53] = c0z[1] * g[49]; + g[54] = c0z[2] * g[50]; + g[55] = c0z[3] * g[51]; + g[56] = c0z[0] * g[52] + b10[0] * g[48]; + g[57] = c0z[1] * g[53] + b10[1] * g[49]; + g[58] = c0z[2] * g[54] + b10[2] * g[50]; + g[59] = c0z[3] * g[55] + b10[3] * g[51]; + g[60] = cpz[0] * g[48]; + g[61] = cpz[1] * g[49]; + g[62] = cpz[2] * g[50]; + g[63] = cpz[3] * g[51]; + g[64] = cpz[0] * g[52] + b00[0] * g[48]; + g[65] = cpz[1] * g[53] + b00[1] * g[49]; + g[66] = cpz[2] * g[54] + b00[2] * g[50]; + g[67] = cpz[3] * g[55] + b00[3] * g[51]; + g[68] = c0z[0] * g[64] + b10[0] * g[60] + b00[0] * g[52]; + g[69] = c0z[1] * g[65] + b10[1] * g[61] + b00[1] * g[53]; + g[70] = c0z[2] * g[66] + b10[2] * g[62] + b00[2] * g[54]; + g[71] = c0z[3] * g[67] + b10[3] * g[63] + b00[3] * g[55]; +} + +static inline void _srg0_2d4d_2100(dtype *g, Rys2eT *bc, CINTEnvVars *envs) +{ + dtype *c0x = bc->c00x; + dtype *c0y = bc->c00y; + dtype *c0z = bc->c00z; + dtype *b10 = bc->b10; + dtype xixj = envs->rirj[0]; + dtype yiyj = envs->rirj[1]; + dtype zizj = envs->rirj[2]; + g[0] = 1; + g[1] = 1; + g[2] = 1; + g[3] = 1; + g[4] = c0x[0]; + g[5] = c0x[1]; + g[6] = c0x[2]; + g[7] = c0x[3]; + g[8] = c0x[0] * c0x[0] + b10[0]; + g[9] = c0x[1] * c0x[1] + b10[1]; + g[10] = c0x[2] * c0x[2] + b10[2]; + g[11] = c0x[3] * c0x[3] + b10[3]; + g[24] = g[8] * (xixj + c0x[0]) + c0x[0] * 2 * b10[0]; + g[25] = g[9] * (xixj + c0x[1]) + c0x[1] * 2 * b10[1]; + g[26] = g[10] * (xixj + c0x[2]) + c0x[2] * 2 * b10[2]; + g[27] = g[11] * (xixj + c0x[3]) + c0x[3] * 2 * b10[3]; + g[20] = c0x[0] * (xixj + c0x[0]) + b10[0]; + g[21] = c0x[1] * (xixj + c0x[1]) + b10[1]; + g[22] = c0x[2] * (xixj + c0x[2]) + b10[2]; + g[23] = c0x[3] * (xixj + c0x[3]) + b10[3]; + g[16] = xixj + c0x[0]; + g[17] = xixj + c0x[1]; + g[18] = xixj + c0x[2]; + g[19] = xixj + c0x[3]; + g[32] = 1; + g[33] = 1; + g[34] = 1; + g[35] = 1; + g[36] = c0y[0]; + g[37] = c0y[1]; + g[38] = c0y[2]; + g[39] = c0y[3]; + g[40] = c0y[0] * c0y[0] + b10[0]; + g[41] = c0y[1] * c0y[1] + b10[1]; + g[42] = c0y[2] * c0y[2] + b10[2]; + g[43] = c0y[3] * c0y[3] + b10[3]; + g[56] = g[40] * (yiyj + c0y[0]) + c0y[0] * 2 * b10[0]; + g[57] = g[41] * (yiyj + c0y[1]) + c0y[1] * 2 * b10[1]; + g[58] = g[42] * (yiyj + c0y[2]) + c0y[2] * 2 * b10[2]; + g[59] = g[43] * (yiyj + c0y[3]) + c0y[3] * 2 * b10[3]; + g[52] = c0y[0] * (yiyj + c0y[0]) + b10[0]; + g[53] = c0y[1] * (yiyj + c0y[1]) + b10[1]; + g[54] = c0y[2] * (yiyj + c0y[2]) + b10[2]; + g[55] = c0y[3] * (yiyj + c0y[3]) + b10[3]; + g[48] = yiyj + c0y[0]; + g[49] = yiyj + c0y[1]; + g[50] = yiyj + c0y[2]; + g[51] = yiyj + c0y[3]; + + + + + g[68] = c0z[0] * g[64]; + g[69] = c0z[1] * g[65]; + g[70] = c0z[2] * g[66]; + g[71] = c0z[3] * g[67]; + g[72] = c0z[0] * g[68] + b10[0] * g[64]; + g[73] = c0z[1] * g[69] + b10[1] * g[65]; + g[74] = c0z[2] * g[70] + b10[2] * g[66]; + g[75] = c0z[3] * g[71] + b10[3] * g[67]; + g[88] = g[72] * (zizj + c0z[0]) + 2 * b10[0] * g[68]; + g[89] = g[73] * (zizj + c0z[1]) + 2 * b10[1] * g[69]; + g[90] = g[74] * (zizj + c0z[2]) + 2 * b10[2] * g[70]; + g[91] = g[75] * (zizj + c0z[3]) + 2 * b10[3] * g[71]; + g[84] = g[68] * (zizj + c0z[0]) + b10[0] * g[64]; + g[85] = g[69] * (zizj + c0z[1]) + b10[1] * g[65]; + g[86] = g[70] * (zizj + c0z[2]) + b10[2] * g[66]; + g[87] = g[71] * (zizj + c0z[3]) + b10[3] * g[67]; + g[80] = g[64] * (zizj + c0z[0]); + g[81] = g[65] * (zizj + c0z[1]); + g[82] = g[66] * (zizj + c0z[2]); + g[83] = g[67] * (zizj + c0z[3]); +} + +static inline void _srg0_2d4d_3000(dtype *g, Rys2eT *bc, CINTEnvVars *envs) +{ + dtype *c0x = bc->c00x; + dtype *c0y = bc->c00y; + dtype *c0z = bc->c00z; + dtype *b10 = bc->b10; + g[0] = 1; + g[1] = 1; + g[2] = 1; + g[3] = 1; + g[4] = c0x[0]; + g[5] = c0x[1]; + g[6] = c0x[2]; + g[7] = c0x[3]; + g[8] = c0x[0] * c0x[0] + b10[0]; + g[9] = c0x[1] * c0x[1] + b10[1]; + g[10] = c0x[2] * c0x[2] + b10[2]; + g[11] = c0x[3] * c0x[3] + b10[3]; + g[12] = c0x[0] * (g[8] + 2 * b10[0]); + g[13] = c0x[1] * (g[9] + 2 * b10[1]); + g[14] = c0x[2] * (g[10] + 2 * b10[2]); + g[15] = c0x[3] * (g[11] + 2 * b10[3]); + g[16] = 1; + g[17] = 1; + g[18] = 1; + g[19] = 1; + g[20] = c0y[0]; + g[21] = c0y[1]; + g[22] = c0y[2]; + g[23] = c0y[3]; + g[24] = c0y[0] * c0y[0] + b10[0]; + g[25] = c0y[1] * c0y[1] + b10[1]; + g[26] = c0y[2] * c0y[2] + b10[2]; + g[27] = c0y[3] * c0y[3] + b10[3]; + g[28] = c0y[0] * (g[24] + 2 * b10[0]); + g[29] = c0y[1] * (g[25] + 2 * b10[1]); + g[30] = c0y[2] * (g[26] + 2 * b10[2]); + g[31] = c0y[3] * (g[27] + 2 * b10[3]); + + + + + g[36] = c0z[0] * g[32]; + g[37] = c0z[1] * g[33]; + g[38] = c0z[2] * g[34]; + g[39] = c0z[3] * g[35]; + g[40] = c0z[0] * g[36] + b10[0] * g[32]; + g[41] = c0z[1] * g[37] + b10[1] * g[33]; + g[42] = c0z[2] * g[38] + b10[2] * g[34]; + g[43] = c0z[3] * g[39] + b10[3] * g[35]; + g[44] = c0z[0] * g[40] + 2 * b10[0] * g[36]; + g[45] = c0z[1] * g[41] + 2 * b10[1] * g[37]; + g[46] = c0z[2] * g[42] + 2 * b10[2] * g[38]; + g[47] = c0z[3] * g[43] + 2 * b10[3] * g[39]; +} + +void CINTsrg0_2e_2d4d_unrolled(dtype *g, Rys2eT *bc, CINTEnvVars *envs) +{ + int type_ijkl = ((envs->li_ceil << 6) | (envs->lj_ceil << 4) | + (envs->lk_ceil << 2) | (envs->ll_ceil)); + switch (type_ijkl) { + case 0b00000000: _srg0_2d4d_0000(g, bc, envs); return; + case 0b00000001: _srg0_2d4d_0001(g, bc, envs); return; + case 0b00000010: _srg0_2d4d_0002(g, bc, envs); return; + case 0b00000011: _srg0_2d4d_0003(g, bc, envs); return; + case 0b00000100: _srg0_2d4d_0010(g, bc, envs); return; + case 0b00000101: _srg0_2d4d_0011(g, bc, envs); return; + case 0b00000110: _srg0_2d4d_0012(g, bc, envs); return; + case 0b00001000: _srg0_2d4d_0020(g, bc, envs); return; + case 0b00001001: _srg0_2d4d_0021(g, bc, envs); return; + case 0b00001100: _srg0_2d4d_0030(g, bc, envs); return; + case 0b00010000: _srg0_2d4d_0100(g, bc, envs); return; + case 0b00010001: _srg0_2d4d_0101(g, bc, envs); return; + case 0b00010010: _srg0_2d4d_0102(g, bc, envs); return; + case 0b00010100: _srg0_2d4d_0110(g, bc, envs); return; + case 0b00010101: _srg0_2d4d_0111(g, bc, envs); return; + case 0b00011000: _srg0_2d4d_0120(g, bc, envs); return; + case 0b00100000: _srg0_2d4d_0200(g, bc, envs); return; + case 0b00100001: _srg0_2d4d_0201(g, bc, envs); return; + case 0b00100100: _srg0_2d4d_0210(g, bc, envs); return; + case 0b00110000: _srg0_2d4d_0300(g, bc, envs); return; + case 0b01000000: _srg0_2d4d_1000(g, bc, envs); return; + case 0b01000001: _srg0_2d4d_1001(g, bc, envs); return; + case 0b01000010: _srg0_2d4d_1002(g, bc, envs); return; + case 0b01000100: _srg0_2d4d_1010(g, bc, envs); return; + case 0b01000101: _srg0_2d4d_1011(g, bc, envs); return; + case 0b01001000: _srg0_2d4d_1020(g, bc, envs); return; + case 0b01010000: _srg0_2d4d_1100(g, bc, envs); return; + case 0b01010001: _srg0_2d4d_1101(g, bc, envs); return; + case 0b01010100: _srg0_2d4d_1110(g, bc, envs); return; + case 0b01100000: _srg0_2d4d_1200(g, bc, envs); return; + case 0b10000000: _srg0_2d4d_2000(g, bc, envs); return; + case 0b10000001: _srg0_2d4d_2001(g, bc, envs); return; + case 0b10000100: _srg0_2d4d_2010(g, bc, envs); return; + case 0b10010000: _srg0_2d4d_2100(g, bc, envs); return; + case 0b11000000: _srg0_2d4d_3000(g, bc, envs); return; + } + //fprintf(stderr, "Dimension error for CINTg0_2e_lj2d4d: iklj = %d %d %d %d", + // (int)envs->li_ceil, (int)envs->lk_ceil, + // (int)envs->ll_ceil, (int)envs->lj_ceil); +} + +void CINTg0_2e_lj2d4d(dtype *g, Rys2eT *bc, CINTEnvVars *envs) +{ + CINTg0_2e_2d(g, bc, envs); + CINTg0_lj2d_4d(g, envs); +} + +void CINTg0_2e_kj2d4d(dtype *g, Rys2eT *bc, CINTEnvVars *envs) +{ + CINTg0_2e_2d(g, bc, envs); + CINTg0_kj2d_4d(g, envs); +} +void CINTg0_2e_ik2d4d(dtype *g, Rys2eT *bc, CINTEnvVars *envs) +{ + CINTg0_2e_2d(g, bc, envs); + CINTg0_ik2d_4d(g, envs); +} +void CINTg0_2e_il2d4d(dtype *g, Rys2eT *bc, CINTEnvVars *envs) +{ + CINTg0_2e_2d(g, bc, envs); + CINTg0_il2d_4d(g, envs); +} + + +FINT CINTg0_2e(dtype *g, dtype *rij, dtype *rkl, dtype cutoff, CINTEnvVars *envs) +{ + FINT irys; + FINT nroots = envs->nrys_roots; + dtype aij = envs->ai[0] + envs->aj[0]; + dtype akl = envs->ak[0] + envs->al[0]; + dtype a0, a1, fac1, x; + dtype u[MXRYSROOTS]; + dtype *w = g + envs->g_size * 2; + dtype xij_kl = rij[0] - rkl[0]; + dtype yij_kl = rij[1] - rkl[1]; + dtype zij_kl = rij[2] - rkl[2]; + dtype rr = xij_kl * xij_kl + yij_kl * yij_kl + zij_kl * zij_kl; + + a1 = aij * akl; + a0 = a1 / (aij + akl); + fac1 = sqrt(a0 / (a1 * a1 * a1)) * envs->fac[0]; + x = a0 * rr; + const dtype omega = envs->env[PTR_RANGE_OMEGA]; + dtype theta = 0; + if (omega == 0.) { + CINTrys_roots(nroots, x, u, w); + } else if (omega < 0.) { + + theta = omega * omega / (omega * omega + a0); + + + if (theta * x > cutoff || theta * x > EXPCUTOFF_SR) { + return 0; + } + int rorder = envs->rys_order; + if (rorder == nroots) { + CINTsr_rys_roots(nroots, x, sqrt(theta), u, w); + } else { + dtype sqrt_theta = -sqrt(theta); + CINTrys_roots(rorder, x, u, w); + CINTrys_roots(rorder, theta*x, u+rorder, w+rorder); + if (envs->g_size == 2) { + g[0] = 1; + g[1] = 1; + g[2] = 1; + g[3] = 1; + g[4] *= fac1; + g[5] *= fac1 * sqrt_theta; + return 1; + } + for (irys = rorder; irys < nroots; irys++) { + dtype ut = u[irys] * theta; + u[irys] = ut / (u[irys]+1.-ut); + w[irys] *= sqrt_theta; + } + } + } else { + + theta = omega * omega / (omega * omega + a0); + x *= theta; + fac1 *= sqrt(theta); + CINTrys_roots(nroots, x, u, w); + + for (irys = 0; irys < nroots; irys++) { + dtype ut = u[irys] * theta; + u[irys] = ut / (u[irys]+1.-ut); + } + } + if (envs->g_size == 1) { + g[0] = 1; + g[1] = 1; + g[2] *= fac1; + return 1; + } + + dtype u2, tmp1, tmp2, tmp3, tmp4, tmp5; + dtype rijrx = rij[0] - envs->rx_in_rijrx[0]; + dtype rijry = rij[1] - envs->rx_in_rijrx[1]; + dtype rijrz = rij[2] - envs->rx_in_rijrx[2]; + dtype rklrx = rkl[0] - envs->rx_in_rklrx[0]; + dtype rklry = rkl[1] - envs->rx_in_rklrx[1]; + dtype rklrz = rkl[2] - envs->rx_in_rklrx[2]; + Rys2eT bc; + dtype *b00 = bc.b00; + dtype *b10 = bc.b10; + dtype *b01 = bc.b01; + dtype *c00x = bc.c00x; + dtype *c00y = bc.c00y; + dtype *c00z = bc.c00z; + dtype *c0px = bc.c0px; + dtype *c0py = bc.c0py; + dtype *c0pz = bc.c0pz; + + for (irys = 0; irys < nroots; irys++) { + + u2 = a0 * u[irys]; + tmp4 = .5 / (u2 * (aij + akl) + a1); + tmp5 = u2 * tmp4; + tmp1 = 2. * tmp5; + tmp2 = tmp1 * akl; + tmp3 = tmp1 * aij; + b00[irys] = tmp5; + b10[irys] = tmp5 + tmp4 * akl; + b01[irys] = tmp5 + tmp4 * aij; + c00x[irys] = rijrx - tmp2 * xij_kl; + c00y[irys] = rijry - tmp2 * yij_kl; + c00z[irys] = rijrz - tmp2 * zij_kl; + c0px[irys] = rklrx + tmp3 * xij_kl; + c0py[irys] = rklry + tmp3 * yij_kl; + c0pz[irys] = rklrz + tmp3 * zij_kl; + w[irys] *= fac1; + } + + //(*envs->f_g0_2d4d)(g, &bc, envs); + if (version_f_g0_2d4d == 0){ CINTg0_2e_2d4d_unrolled(g, &bc, envs); } + else if (version_f_g0_2d4d == 1){ CINTsrg0_2e_2d4d_unrolled(g, &bc, envs); } + else if (version_f_g0_2d4d == 2){ CINTg0_2e_ik2d4d(g, &bc, envs); } + else if (version_f_g0_2d4d == 3){ CINTg0_2e_kj2d4d(g, &bc, envs); } + else if (version_f_g0_2d4d == 4){ CINTg0_2e_il2d4d(g, &bc, envs); } + else if (version_f_g0_2d4d == 5){ CINTg0_2e_lj2d4d(g, &bc, envs); } + + /*if (rys_order <= 2) { + envs->f_g0_2d4d = (void (*)(...))&CINTg0_2e_2d4d_unrolled; + version_f_g0_2d4d = 0 + if (rys_order != nrys_roots) { + envs->f_g0_2d4d = (void (*)(...))&CINTsrg0_2e_2d4d_unrolled; + version_f_g0_2d4d = 1 + } + } else if (kbase) { + if (ibase) { + envs->f_g0_2d4d = (void (*)(...))&CINTg0_2e_ik2d4d; + version_f_g0_2d4d = 2 + } else { + envs->f_g0_2d4d = (void (*)(...))&CINTg0_2e_kj2d4d; + version_f_g0_2d4d = 3 + } + } else { + if (ibase) { + envs->f_g0_2d4d = (void (*)(...))&CINTg0_2e_il2d4d; + version_f_g0_2d4d = 4 + } else { + envs->f_g0_2d4d = (void (*)(...))&CINTg0_2e_lj2d4d; + version_f_g0_2d4d = 5 + } + }*/ + + return 1; +} + + +void CINTnabla1i_2e(dtype *f, const dtype *g, + const FINT li, const FINT lj, const FINT lk, const FINT ll, + const CINTEnvVars *envs) +{ + FINT i, j, k, l, n, ptr; + const FINT di = envs->g_stride_i; + const FINT dk = envs->g_stride_k; + const FINT dl = envs->g_stride_l; + const FINT dj = envs->g_stride_j; + const FINT nroots = envs->nrys_roots; + const dtype ai2 = -2 * envs->ai[0]; + DEF_GXYZ(const dtype, g, gx, gy, gz); + DEF_GXYZ(dtype, f, fx, fy, fz); + + const dtype *p1x = gx - di; + const dtype *p1y = gy - di; + const dtype *p1z = gz - di; + const dtype *p2x = gx + di; + const dtype *p2y = gy + di; + const dtype *p2z = gz + di; + for (j = 0; j <= lj; j++) + for (l = 0; l <= ll; l++) + for (k = 0; k <= lk; k++) { + ptr = dj * j + dl * l + dk * k; + + for (n = ptr; n < ptr+nroots; n++) { + fx[n] = ai2 * p2x[n]; + fy[n] = ai2 * p2y[n]; + fz[n] = ai2 * p2z[n]; + } + ptr += di; + + for (i = 1; i <= li; i++) { + for (n = ptr; n < ptr+nroots; n++) { + fx[n] = i*p1x[n] + ai2*p2x[n]; + fy[n] = i*p1y[n] + ai2*p2y[n]; + fz[n] = i*p1z[n] + ai2*p2z[n]; + } + ptr += di; + } + } +} + + +void CINTnabla1j_2e(dtype *f, const dtype *g, + const FINT li, const FINT lj, const FINT lk, const FINT ll, + const CINTEnvVars *envs) +{ + FINT i, j, k, l, n, ptr; + const FINT di = envs->g_stride_i; + const FINT dk = envs->g_stride_k; + const FINT dl = envs->g_stride_l; + const FINT dj = envs->g_stride_j; + const FINT nroots = envs->nrys_roots; + const dtype aj2 = -2 * envs->aj[0]; + DEF_GXYZ(const dtype, g, gx, gy, gz); + DEF_GXYZ(dtype, f, fx, fy, fz); + + const dtype *p1x = gx - dj; + const dtype *p1y = gy - dj; + const dtype *p1z = gz - dj; + const dtype *p2x = gx + dj; + const dtype *p2y = gy + dj; + const dtype *p2z = gz + dj; + + for (l = 0; l <= ll; l++) { + for (k = 0; k <= lk; k++) { + ptr = dl * l + dk * k; + for (i = 0; i <= li; i++) { + for (n = ptr; n < ptr+nroots; n++) { + fx[n] = aj2 * p2x[n]; + fy[n] = aj2 * p2y[n]; + fz[n] = aj2 * p2z[n]; + } + ptr += di; + } + } } + + for (j = 1; j <= lj; j++) { + for (l = 0; l <= ll; l++) { + for (k = 0; k <= lk; k++) { + ptr = dj * j + dl * l + dk * k; + for (i = 0; i <= li; i++) { + for (n = ptr; n < ptr+nroots; n++) { + fx[n] = j*p1x[n] + aj2*p2x[n]; + fy[n] = j*p1y[n] + aj2*p2y[n]; + fz[n] = j*p1z[n] + aj2*p2z[n]; + } + ptr += di; + } + } } + } +} + + +void CINTnabla1k_2e(dtype *f, const dtype *g, + const FINT li, const FINT lj, const FINT lk, const FINT ll, + const CINTEnvVars *envs) +{ + FINT i, j, k, l, n, ptr; + const FINT di = envs->g_stride_i; + const FINT dk = envs->g_stride_k; + const FINT dl = envs->g_stride_l; + const FINT dj = envs->g_stride_j; + const FINT nroots = envs->nrys_roots; + const dtype ak2 = -2 * envs->ak[0]; + DEF_GXYZ(const dtype, g, gx, gy, gz); + DEF_GXYZ(dtype, f, fx, fy, fz); + + const dtype *p1x = gx - dk; + const dtype *p1y = gy - dk; + const dtype *p1z = gz - dk; + const dtype *p2x = gx + dk; + const dtype *p2y = gy + dk; + const dtype *p2z = gz + dk; + for (j = 0; j <= lj; j++) + for (l = 0; l <= ll; l++) { + ptr = dj * j + dl * l; + + for (i = 0; i <= li; i++) { + for (n = ptr; n < ptr+nroots; n++) { + fx[n] = ak2 * p2x[n]; + fy[n] = ak2 * p2y[n]; + fz[n] = ak2 * p2z[n]; + } + ptr += di; + } + + for (k = 1; k <= lk; k++) { + ptr = dj * j + dl * l + dk * k; + for (i = 0; i <= li; i++) { + for (n = ptr; n < ptr+nroots; n++) { + fx[n] = k*p1x[n] + ak2*p2x[n]; + fy[n] = k*p1y[n] + ak2*p2y[n]; + fz[n] = k*p1z[n] + ak2*p2z[n]; + } + ptr += di; + } + } + } +} + + +void CINTnabla1l_2e(dtype *f, const dtype *g, + const FINT li, const FINT lj, const FINT lk, const FINT ll, + const CINTEnvVars *envs) +{ + FINT i, j, k, l, n, ptr; + const FINT di = envs->g_stride_i; + const FINT dk = envs->g_stride_k; + const FINT dl = envs->g_stride_l; + const FINT dj = envs->g_stride_j; + const FINT nroots = envs->nrys_roots; + const dtype al2 = -2 * envs->al[0]; + DEF_GXYZ(const dtype, g, gx, gy, gz); + DEF_GXYZ(dtype, f, fx, fy, fz); + + const dtype *p1x = gx - dl; + const dtype *p1y = gy - dl; + const dtype *p1z = gz - dl; + const dtype *p2x = gx + dl; + const dtype *p2y = gy + dl; + const dtype *p2z = gz + dl; + for (j = 0; j <= lj; j++) { + + for (k = 0; k <= lk; k++) { + ptr = dj * j + dk * k; + for (i = 0; i <= li; i++) { + for (n = ptr; n < ptr+nroots; n++) { + fx[n] = al2 * p2x[n]; + fy[n] = al2 * p2y[n]; + fz[n] = al2 * p2z[n]; + } + ptr += di; + } + } + + for (l = 1; l <= ll; l++) { + for (k = 0; k <= lk; k++) { + ptr = dj * j + dl * l + dk * k; + for (i = 0; i <= li; i++, ptr += di) { + for (n = ptr; n < ptr+nroots; n++) { + fx[n] = l*p1x[n] + al2*p2x[n]; + fy[n] = l*p1y[n] + al2*p2y[n]; + fz[n] = l*p1z[n] + al2*p2z[n]; + } } + } + } + } +} + + +void CINTx1i_2e(dtype *f, const dtype *g, const dtype *ri, + const FINT li, const FINT lj, const FINT lk, const FINT ll, + const CINTEnvVars *envs) +{ + FINT i, j, k, l, n, ptr; + const FINT di = envs->g_stride_i; + const FINT dk = envs->g_stride_k; + const FINT dl = envs->g_stride_l; + const FINT dj = envs->g_stride_j; + const FINT nroots = envs->nrys_roots; + DEF_GXYZ(const dtype, g, gx, gy, gz); + DEF_GXYZ(dtype, f, fx, fy, fz); + + const dtype *p1x = gx + di; + const dtype *p1y = gy + di; + const dtype *p1z = gz + di; + for (j = 0; j <= lj; j++) + for (l = 0; l <= ll; l++) { + for (k = 0; k <= lk; k++) { + + ptr = dj * j + dl * l + dk * k; + for (i = 0; i <= li; i++) { + for (n = ptr; n < ptr+nroots; n++) { + fx[n] = p1x[n] + ri[0] * gx[n]; + fy[n] = p1y[n] + ri[1] * gy[n]; + fz[n] = p1z[n] + ri[2] * gz[n]; + } + ptr += di; + } + } } +} + + +void CINTx1j_2e(dtype *f, const dtype *g, const dtype *rj, + const FINT li, const FINT lj, const FINT lk, const FINT ll, + const CINTEnvVars *envs) +{ + FINT i, j, k, l, n, ptr; + const FINT di = envs->g_stride_i; + const FINT dk = envs->g_stride_k; + const FINT dl = envs->g_stride_l; + const FINT dj = envs->g_stride_j; + const FINT nroots = envs->nrys_roots; + DEF_GXYZ(const dtype, g, gx, gy, gz); + DEF_GXYZ(dtype, f, fx, fy, fz); + + const dtype *p1x = gx + dj; + const dtype *p1y = gy + dj; + const dtype *p1z = gz + dj; + for (j = 0; j <= lj; j++) + for (l = 0; l <= ll; l++) { + for (k = 0; k <= lk; k++) { + + ptr = dj * j + dl * l + dk * k; + for (i = 0; i <= li; i++) { + for (n = ptr; n < ptr+nroots; n++) { + fx[n] = p1x[n] + rj[0] * gx[n]; + fy[n] = p1y[n] + rj[1] * gy[n]; + fz[n] = p1z[n] + rj[2] * gz[n]; + } + ptr += di; + } + } } +} + + +void CINTx1k_2e(dtype *f, const dtype *g, const dtype *rk, + const FINT li, const FINT lj, const FINT lk, const FINT ll, + const CINTEnvVars *envs) +{ + FINT i, j, k, l, n, ptr; + const FINT di = envs->g_stride_i; + const FINT dk = envs->g_stride_k; + const FINT dl = envs->g_stride_l; + const FINT dj = envs->g_stride_j; + const FINT nroots = envs->nrys_roots; + DEF_GXYZ(const dtype, g, gx, gy, gz); + DEF_GXYZ(dtype, f, fx, fy, fz); + + const dtype *p1x = gx + dk; + const dtype *p1y = gy + dk; + const dtype *p1z = gz + dk; + for (j = 0; j <= lj; j++) + for (l = 0; l <= ll; l++) { + for (k = 0; k <= lk; k++) { + + ptr = dj * j + dl * l + dk * k; + for (i = 0; i <= li; i++) { + for (n = ptr; n < ptr+nroots; n++) { + fx[n] = p1x[n] + rk[0] * gx[n]; + fy[n] = p1y[n] + rk[1] * gy[n]; + fz[n] = p1z[n] + rk[2] * gz[n]; + } + ptr += di; + } + } } +} + + +void CINTx1l_2e(dtype *f, const dtype *g, const dtype *rl, + const FINT li, const FINT lj, const FINT lk, const FINT ll, + const CINTEnvVars *envs) +{ + FINT i, j, k, l, n, ptr; + const FINT di = envs->g_stride_i; + const FINT dk = envs->g_stride_k; + const FINT dl = envs->g_stride_l; + const FINT dj = envs->g_stride_j; + const FINT nroots = envs->nrys_roots; + DEF_GXYZ(const dtype, g, gx, gy, gz); + DEF_GXYZ(dtype, f, fx, fy, fz); + + const dtype *p1x = gx + dl; + const dtype *p1y = gy + dl; + const dtype *p1z = gz + dl; + for (j = 0; j <= lj; j++) + for (l = 0; l <= ll; l++) { + for (k = 0; k <= lk; k++) { + + ptr = dj * j + dl * l + dk * k; + for (i = 0; i <= li; i++) { + for (n = ptr; n < ptr+nroots; n++) { + fx[n] = p1x[n] + rl[0] * gx[n]; + fy[n] = p1y[n] + rl[1] * gy[n]; + fz[n] = p1z[n] + rl[2] * gz[n]; + } + ptr += di; + } + } } +} + + + +#include +//#include +#include +#include + +#define gctrg gout +#define gctrm gctr +#define mempty empty +#define m_ctr n_comp +#define ALIAS_ADDR_IF_EQUAL(x, y) \ + if (y##_ctr == 1) { \ + gctr##x = gctr##y; \ + x##empty = y##empty; \ + } else { \ + gctr##x = g1; \ + g1 += len##x; \ + } + +#define PRIM2CTR(ctrsymb, gp, ngp) \ + if (ctrsymb##_ctr > 1) {\ + if (*ctrsymb##empty) { \ + CINTprim_to_ctr_0(gctr##ctrsymb, gp, c##ctrsymb+ctrsymb##p, \ + ngp, ctrsymb##_prim, ctrsymb##_ctr, \ + non0ctr##ctrsymb[ctrsymb##p], \ + non0idx##ctrsymb+ctrsymb##p*ctrsymb##_ctr); \ + } else { \ + CINTprim_to_ctr_1(gctr##ctrsymb, gp, c##ctrsymb+ctrsymb##p, \ + ngp, ctrsymb##_prim, ctrsymb##_ctr, \ + non0ctr##ctrsymb[ctrsymb##p], \ + non0idx##ctrsymb+ctrsymb##p*ctrsymb##_ctr); \ + } \ + } \ + *ctrsymb##empty = 0 + +#define TRANSPOSE(a) \ + if (*empty) { \ + CINTdmat_transpose(gctr, a, nf*nc, n_comp); \ + *empty = 0; \ + } else { \ + CINTdplus_transpose(gctr, a, nf*nc, n_comp); \ + } \ + +FINT CINT2e_loop_nopt(dtype *gctr, CINTEnvVars *envs, dtype *cache, FINT *empty) +{ + FINT *shls = envs->shls; + FINT *bas = envs->bas; + dtype *env = envs->env; + FINT i_sh = shls[0]; + FINT j_sh = shls[1]; + FINT k_sh = shls[2]; + FINT l_sh = shls[3]; + FINT i_ctr = envs->x_ctr[0]; + FINT j_ctr = envs->x_ctr[1]; + FINT k_ctr = envs->x_ctr[2]; + FINT l_ctr = envs->x_ctr[3]; + FINT i_prim = bas(NPRIM_OF, i_sh); + FINT j_prim = bas(NPRIM_OF, j_sh); + FINT k_prim = bas(NPRIM_OF, k_sh); + FINT l_prim = bas(NPRIM_OF, l_sh); + + dtype *rk = envs->rk; + dtype *rl = envs->rl; + dtype *ai = env + bas(PTR_EXP, i_sh); + dtype *aj = env + bas(PTR_EXP, j_sh); + dtype *ak = env + bas(PTR_EXP, k_sh); + dtype *al = env + bas(PTR_EXP, l_sh); + dtype *ci = env + bas(PTR_COEFF, i_sh); + dtype *cj = env + bas(PTR_COEFF, j_sh); + dtype *ck = env + bas(PTR_COEFF, k_sh); + dtype *cl = env + bas(PTR_COEFF, l_sh); + dtype expcutoff = envs->expcutoff; + dtype rr_ij = SQUARE(envs->rirj); + dtype rr_kl = SQUARE(envs->rkrl); + //dtype *log_maxci, *log_maxcj, *log_maxck, *log_maxcl; + //PairData *pdata_base, *pdata_ij; + dtype *log_maxcj, *log_maxck, *log_maxcl; + PairData *pdata_ij; + + MALLOC(dtype, log_maxci); + MALLOC(PairData, pdata_base); + //MALLOC_INSTACK(log_maxci, i_prim+j_prim+k_prim+l_prim); + //MALLOC_INSTACK(pdata_base, i_prim*j_prim); + log_maxcj = log_maxci + i_prim; + log_maxck = log_maxcj + j_prim; + log_maxcl = log_maxck + k_prim; + CINTOpt_log_max_pgto_coeff(log_maxci, ci, i_prim, i_ctr); + CINTOpt_log_max_pgto_coeff(log_maxcj, cj, j_prim, j_ctr); + if (CINTset_pairdata(pdata_base, ai, aj, envs->ri, envs->rj, + log_maxci, log_maxcj, envs->li_ceil, envs->lj_ceil, + i_prim, j_prim, rr_ij, expcutoff, env)) { + return 0; + } + CINTOpt_log_max_pgto_coeff(log_maxck, ck, k_prim, k_ctr); + CINTOpt_log_max_pgto_coeff(log_maxcl, cl, l_prim, l_ctr); + + FINT n_comp = envs->ncomp_e1 * envs->ncomp_e2 * envs->ncomp_tensor; + size_t nf = envs->nf; + dtype fac1i, fac1j, fac1k, fac1l; + FINT ip, jp, kp, lp; + FINT _empty[5] = {1, 1, 1, 1, 1}; + FINT *iempty = _empty + 0; + FINT *jempty = _empty + 1; + FINT *kempty = _empty + 2; + FINT *lempty = _empty + 3; + FINT *gempty = _empty + 4; + + int lkl = envs->lk_ceil + envs->ll_ceil; + dtype akl, ekl, expijkl, ccekl, log_rr_kl, eijcutoff, cutoff; + dtype rkl[3]; + dtype *rij; + akl = ak[k_prim-1] + al[l_prim-1]; + log_rr_kl = 1.7 - 1.5 * approx_log(akl); + dtype omega = env[PTR_RANGE_OMEGA]; + if (omega < 0) { + + if (envs->rys_order > 1) { + dtype r_guess = 8.; + dtype omega2 = omega * omega; + int lij = envs->li_ceil + envs->lj_ceil; + if (lij > 0) { + dtype aij = ai[i_prim-1] + aj[j_prim-1]; + dtype dist_ij = sqrt(rr_ij); + dtype theta = omega2 / (omega2 + aij); + expcutoff += lij * approx_log( + (dist_ij+theta*r_guess+1.)/(dist_ij+1.)); + } + if (lkl > 0) { + dtype theta = omega2 / (omega2 + akl); + log_rr_kl += lkl * approx_log( + sqrt(rr_kl) + theta*r_guess + 1.); + } + } + } else { + if (lkl > 0) { + log_rr_kl += lkl * approx_log(sqrt(rr_kl) + 1.); + } + } + + //FINT *idx; + //MALLOC_INSTACK(idx, nf * 3); + MALLOC(FINT, idx); + CINTg2e_index_xyz(idx, envs); + + //FINT *non0ctri, *non0ctrj, *non0ctrk, *non0ctrl; + FINT *non0ctrj, *non0ctrk, *non0ctrl; + FINT *non0idxi, *non0idxj, *non0idxk, *non0idxl; + //MALLOC_INSTACK(non0ctri, i_prim+j_prim+k_prim+l_prim+i_prim*i_ctr+j_prim*j_ctr+k_prim*k_ctr+l_prim*l_ctr); + MALLOC(FINT, non0ctri); + non0ctrj = non0ctri + i_prim; + non0ctrk = non0ctrj + j_prim; + non0ctrl = non0ctrk + k_prim; + non0idxi = non0ctrl + l_prim; + non0idxj = non0idxi + i_prim*i_ctr; + non0idxk = non0idxj + j_prim*j_ctr; + non0idxl = non0idxk + k_prim*k_ctr; + CINTOpt_non0coeff_byshell(non0idxi, non0ctri, ci, i_prim, i_ctr); + CINTOpt_non0coeff_byshell(non0idxj, non0ctrj, cj, j_prim, j_ctr); + CINTOpt_non0coeff_byshell(non0idxk, non0ctrk, ck, k_prim, k_ctr); + CINTOpt_non0coeff_byshell(non0idxl, non0ctrl, cl, l_prim, l_ctr); + + FINT nc = i_ctr * j_ctr * k_ctr * l_ctr; + + size_t leng = envs->g_size * 3 * ((1<gbits)+1); + size_t lenl = nf * nc * n_comp; + size_t lenk = nf * i_ctr * j_ctr * k_ctr * n_comp; + size_t lenj = nf * i_ctr * j_ctr * n_comp; + size_t leni = nf * i_ctr * n_comp; + size_t len0 = nf * n_comp; + size_t len = leng + lenl + lenk + lenj + leni + len0; + //dtype *g; + //MALLOC_INSTACK(g, len); + MALLOC(dtype, g); + dtype *g1 = g + leng; + dtype *gout, *gctri, *gctrj, *gctrk, *gctrl; + ALIAS_ADDR_IF_EQUAL(l, m); + ALIAS_ADDR_IF_EQUAL(k, l); + ALIAS_ADDR_IF_EQUAL(j, k); + ALIAS_ADDR_IF_EQUAL(i, j); + ALIAS_ADDR_IF_EQUAL(g, i); + + for (lp = 0; lp < l_prim; lp++) { + envs->al[0] = al[lp]; + if (l_ctr == 1) { + fac1l = envs->common_factor * cl[lp]; + } else { + fac1l = envs->common_factor; + *kempty = 1; + } + for (kp = 0; kp < k_prim; kp++) { + akl = ak[kp] + al[lp]; + ekl = rr_kl * ak[kp] * al[lp] / akl; + ccekl = ekl - log_rr_kl - log_maxck[kp] - log_maxcl[lp]; + if (ccekl > expcutoff) { + goto k_contracted; + } + envs->ak[0] = ak[kp]; + rkl[0] = (ak[kp]*rk[0] + al[lp]*rl[0]) / akl; + rkl[1] = (ak[kp]*rk[1] + al[lp]*rl[1]) / akl; + rkl[2] = (ak[kp]*rk[2] + al[lp]*rl[2]) / akl; + eijcutoff = expcutoff - ccekl; + ekl = exp(-ekl); + + if (k_ctr == 1) { + fac1k = fac1l * ck[kp]; + } else { + fac1k = fac1l; + *jempty = 1; + } + + pdata_ij = pdata_base; + for (jp = 0; jp < j_prim; jp++) { + envs->aj[0] = aj[jp]; + if (j_ctr == 1) { + fac1j = fac1k * cj[jp]; + } else { + fac1j = fac1k; + *iempty = 1; + } + for (ip = 0; ip < i_prim; ip++, pdata_ij++) { + if (pdata_ij->cceij > eijcutoff) { + goto i_contracted; + } + envs->ai[0] = ai[ip]; + rij = pdata_ij->rij; + cutoff = eijcutoff - pdata_ij->cceij; + expijkl = pdata_ij->eij * ekl; + if (i_ctr == 1) { + fac1i = fac1j*ci[ip]*expijkl; + } else { + fac1i = fac1j*expijkl; + } + envs->fac[0] = fac1i; + // todo; + //if ((*envs->f_g0_2e)(g, rij, rkl, cutoff, envs)) { + // (*envs->f_gout)(gout, g, idx, envs, *gempty); + if (CINTg0_2e(g, rij, rkl, cutoff, envs)) { + if (WHICH_INTEGRAL == INT2E_SPH){ + CINTgout2e(gout, g, idx, envs, *gempty); + } + else if (WHICH_INTEGRAL == INT2E_IP1_SPH){ + CINTgout2e_int2e_ip1(gout, g, idx, envs, *gempty); + } + + PRIM2CTR(i, gout, len0); + } +i_contracted: ; + } + if (!*iempty) { + PRIM2CTR(j, gctri, leni); + } + } + if (!*jempty) { + PRIM2CTR(k, gctrj, lenj); + } +k_contracted: ; + } + if (!*kempty) { + PRIM2CTR(l, gctrk, lenk); + } + } + + if (n_comp > 1 && !*lempty) { + TRANSPOSE(gctrl); + } + return !*empty; +} + +#define COMMON_ENVS_AND_DECLARE \ + FINT *shls = envs->shls; \ + FINT *bas = envs->bas; \ + dtype *env = envs->env; \ + FINT i_sh = shls[0]; \ + FINT j_sh = shls[1]; \ + FINT k_sh = shls[2]; \ + FINT l_sh = shls[3]; \ + CINTOpt *opt = envs->opt; \ + if (opt->pairdata != NULL && \ + ((opt->pairdata[i_sh*opt->nbas+j_sh] == NOVALUE) || \ + (opt->pairdata[k_sh*opt->nbas+l_sh] == NOVALUE))) { \ + return 0; \ + } \ + FINT i_ctr = envs->x_ctr[0]; \ + FINT j_ctr = envs->x_ctr[1]; \ + FINT k_ctr = envs->x_ctr[2]; \ + FINT l_ctr = envs->x_ctr[3]; \ + FINT i_prim = bas(NPRIM_OF, i_sh); \ + FINT j_prim = bas(NPRIM_OF, j_sh); \ + FINT k_prim = bas(NPRIM_OF, k_sh); \ + FINT l_prim = bas(NPRIM_OF, l_sh); \ + dtype *ai = env + bas(PTR_EXP, i_sh); \ + dtype *aj = env + bas(PTR_EXP, j_sh); \ + dtype *ak = env + bas(PTR_EXP, k_sh); \ + dtype *al = env + bas(PTR_EXP, l_sh); \ + dtype *ci = env + bas(PTR_COEFF, i_sh); \ + dtype *cj = env + bas(PTR_COEFF, j_sh); \ + dtype *ck = env + bas(PTR_COEFF, k_sh); \ + dtype *cl = env + bas(PTR_COEFF, l_sh); \ + dtype expcutoff = envs->expcutoff; \ + dtype rr_ij = SQUARE(envs->rirj); \ + dtype rr_kl = SQUARE(envs->rkrl); \ + PairData *_pdata_ij, *_pdata_kl, *pdata_ij, *pdata_kl; \ + if (opt->pairdata != NULL) { \ + _pdata_ij = opt->pairdata[i_sh*opt->nbas+j_sh]; \ + _pdata_kl = opt->pairdata[k_sh*opt->nbas+l_sh]; \ + } else { \ + dtype *log_maxci = opt->log_max_coeff[i_sh]; \ + dtype *log_maxcj = opt->log_max_coeff[j_sh]; \ + MALLOC(PairData, _pdata_ij); \ + if (CINTset_pairdata(_pdata_ij, ai, aj, envs->ri, envs->rj, \ + log_maxci, log_maxcj, envs->li_ceil, envs->lj_ceil, \ + i_prim, j_prim, rr_ij, expcutoff, env)) { \ + return 0; \ + } \ + dtype *log_maxck = opt->log_max_coeff[k_sh]; \ + dtype *log_maxcl = opt->log_max_coeff[l_sh]; \ + _pdata_kl = _pdata_ij + i_prim*j_prim; \ + if (CINTset_pairdata(_pdata_kl, ak, al, envs->rk, envs->rl, \ + log_maxck, log_maxcl, envs->lk_ceil, envs->ll_ceil, \ + k_prim, l_prim, rr_kl, expcutoff, env)) { \ + return 0; \ + } \ + } \ + FINT n_comp = envs->ncomp_e1 * envs->ncomp_e2 * envs->ncomp_tensor; \ + size_t nf = envs->nf; \ + dtype fac1i, fac1j, fac1k, fac1l; \ + FINT ip, jp, kp, lp; \ + FINT _empty[5] = {1, 1, 1, 1, 1}; \ + FINT *iempty = _empty + 0; \ + FINT *jempty = _empty + 1; \ + FINT *kempty = _empty + 2; \ + FINT *lempty = _empty + 3; \ + FINT *gempty = _empty + 4; \ + FINT *non0ctri = opt->non0ctr[i_sh]; \ + FINT *non0ctrj = opt->non0ctr[j_sh]; \ + FINT *non0ctrk = opt->non0ctr[k_sh]; \ + FINT *non0ctrl = opt->non0ctr[l_sh]; \ + FINT *non0idxi = opt->sortedidx[i_sh]; \ + FINT *non0idxj = opt->sortedidx[j_sh]; \ + FINT *non0idxk = opt->sortedidx[k_sh]; \ + FINT *non0idxl = opt->sortedidx[l_sh]; \ + dtype expij, expkl, eijcutoff, eklcutoff, cutoff; \ + eklcutoff = expcutoff; \ + dtype *rij, *rkl; \ + FINT *idx = opt->index_xyz_array[envs->i_l*LMAX1*LMAX1*LMAX1 \ + +envs->j_l*LMAX1*LMAX1 \ + +envs->k_l*LMAX1 \ + +envs->l_l]; \ + if (idx == NULL) { \ + MALLOC(FINT, idx); \ + CINTg2e_index_xyz(idx, envs); \ + } + +#define ADJUST_CUTOFF \ + dtype omega = env[PTR_RANGE_OMEGA]; \ + if (omega < 0 && envs->rys_order > 1) { \ + dtype r_guess = 8.; \ + dtype omega2 = omega * omega; \ + int lij = envs->li_ceil + envs->lj_ceil; \ + int lkl = envs->lk_ceil + envs->ll_ceil; \ + if (lij > 0) { \ + dtype dist_ij = sqrt(rr_ij); \ + dtype aij = ai[i_prim-1] + aj[j_prim-1]; \ + dtype theta = omega2 / (omega2 + aij); \ + expcutoff += lij * approx_log( \ + (dist_ij+theta*r_guess+1.)/(dist_ij+1.)); \ + } \ + if (lkl > 0) { \ + dtype dist_kl = sqrt(rr_kl); \ + dtype akl = ak[k_prim-1] + al[l_prim-1]; \ + dtype theta = omega2 / (omega2 + akl); \ + expcutoff += lkl * approx_log( \ + (dist_kl+theta*r_guess+1.)/(dist_kl+1.)); \ + } \ + } + +#define SET_RIJ(I,J) \ + if (pdata_##I##J->cceij > e##I##J##cutoff) { \ + goto I##_contracted; } \ + envs->a##I[0] = a##I[I##p]; \ + exp##I##J = pdata_##I##J->eij; \ + r##I##J = pdata_##I##J->rij; + + +FINT CINT2e_1111_loop(dtype *gctr, CINTEnvVars *envs, dtype *cache, FINT *empty) +{ + COMMON_ENVS_AND_DECLARE; + ADJUST_CUTOFF; + FINT nc = 1; + size_t leng = envs->g_size * 3 * ((1<gbits)+1); + size_t len0 = nf * n_comp; + size_t len = leng + len0; + dtype *gout; + //dtype *g; + //MALLOC_INSTACK(g, len); + MALLOC(dtype, g); + if (n_comp == 1) { + gout = gctr; + gempty = empty; + } else { + gout = g + leng; + } + + pdata_kl = _pdata_kl; + for (lp = 0; lp < l_prim; lp++) { + envs->al[0] = al[lp]; + fac1l = envs->common_factor * cl[lp]; + for (kp = 0; kp < k_prim; kp++, pdata_kl++) { + SET_RIJ(k, l); + fac1k = fac1l * ck[kp]; + eijcutoff = eklcutoff - pdata_kl->cceij; + pdata_ij = _pdata_ij; + for (jp = 0; jp < j_prim; jp++) { + envs->aj[0] = aj[jp]; + fac1j = fac1k * cj[jp]; + for (ip = 0; ip < i_prim; ip++, pdata_ij++) { + SET_RIJ(i, j); + fac1i = fac1j*ci[ip]*expij*expkl; + envs->fac[0] = fac1i; + cutoff = eijcutoff - pdata_ij->cceij; + if ((*envs->f_g0_2e)(g, rij, rkl, cutoff, envs)) { + (*envs->f_gout)(gout, g, idx, envs, *gempty); + *gempty = 0; + } +i_contracted: ; + } + } +k_contracted: ; + } + } + + if (n_comp > 1 && !*gempty) { + TRANSPOSE(gout); + } + return !*empty; +} + + +FINT CINT2e_n111_loop(dtype *gctr, CINTEnvVars *envs, dtype *cache, FINT *empty) +{ + COMMON_ENVS_AND_DECLARE; + ADJUST_CUTOFF; + FINT nc = i_ctr; + size_t leng = envs->g_size * 3 * ((1<gbits)+1); + size_t leni = nf * i_ctr * n_comp; + size_t len0 = nf * n_comp; + size_t len = leng + leni + len0; + //dtype *g; + //MALLOC_INSTACK(g, len); + MALLOC(dtype, g); + dtype *g1 = g + leng; + dtype *gout, *gctri; + ALIAS_ADDR_IF_EQUAL(i, m); + gout = g1; + + pdata_kl = _pdata_kl; + for (lp = 0; lp < l_prim; lp++) { + envs->al[0] = al[lp]; + fac1l = envs->common_factor * cl[lp]; + for (kp = 0; kp < k_prim; kp++, pdata_kl++) { + SET_RIJ(k, l); + fac1k = fac1l * ck[kp]; + eijcutoff = eklcutoff - pdata_kl->cceij; + pdata_ij = _pdata_ij; + for (jp = 0; jp < j_prim; jp++) { + envs->aj[0] = aj[jp]; + fac1j = fac1k * cj[jp]; + for (ip = 0; ip < i_prim; ip++, pdata_ij++) { + if (pdata_ij->cceij > eijcutoff) { + goto i_contracted; + } + SET_RIJ(i, j); + cutoff = eijcutoff - pdata_ij->cceij; + fac1i = fac1j*expij*expkl; + envs->fac[0] = fac1i; + if ((*envs->f_g0_2e)(g, rij, rkl, cutoff, envs)) { + (*envs->f_gout)(gout, g, idx, envs, 1); + PRIM2CTR(i, gout, len0); + } +i_contracted: ; + } + } +k_contracted: ; + } + } + + if (n_comp > 1 && !*iempty) { + TRANSPOSE(gctri); + } + return !*empty; +} + + +FINT CINT2e_1n11_loop(dtype *gctr, CINTEnvVars *envs, dtype *cache, FINT *empty) +{ + //return 0; + COMMON_ENVS_AND_DECLARE; + ADJUST_CUTOFF; + FINT nc = j_ctr; + size_t leng = envs->g_size * 3 * ((1<gbits)+1); + size_t lenj = nf * j_ctr * n_comp; + size_t len0 = nf * n_comp; + size_t len = leng + lenj + len0; + //dtype *g; + //MALLOC_INSTACK(g, len); + MALLOC(dtype, g); + dtype *g1 = g + leng; + dtype *gout, *gctrj; + ALIAS_ADDR_IF_EQUAL(j, m); + gout = g1; + + pdata_kl = _pdata_kl; + for (lp = 0; lp < l_prim; lp++) { + envs->al[0] = al[lp]; + fac1l = envs->common_factor * cl[lp]; + for (kp = 0; kp < k_prim; kp++, pdata_kl++) { + SET_RIJ(k, l); + fac1k = fac1l * ck[kp]; + eijcutoff = eklcutoff - pdata_kl->cceij; + pdata_ij = _pdata_ij; + for (jp = 0; jp < j_prim; jp++) { + envs->aj[0] = aj[jp]; + fac1j = fac1k; + *iempty = 1; + for (ip = 0; ip < i_prim; ip++, pdata_ij++) { + SET_RIJ(i, j); + cutoff = eijcutoff - pdata_ij->cceij; + fac1i = fac1j*ci[ip]*expij*expkl; + envs->fac[0] = fac1i; + if ((*envs->f_g0_2e)(g, rij, rkl, cutoff, envs)) { + (*envs->f_gout)(gout, g, idx, envs, *iempty); + *iempty = 0; + } +i_contracted: ; + } + if (!*iempty) { + PRIM2CTR(j, gout, len0); + } + } +k_contracted: ; + } + } + + if (n_comp > 1 && !*jempty) { + TRANSPOSE(gctrj); + } + return !*empty; +} + + +FINT CINT2e_11n1_loop(dtype *gctr, CINTEnvVars *envs, dtype *cache, FINT *empty) +{ + //return 0; + COMMON_ENVS_AND_DECLARE; + ADJUST_CUTOFF; + FINT nc = k_ctr; + size_t leng = envs->g_size * 3 * ((1<gbits)+1); + size_t lenk = nf * k_ctr * n_comp; + size_t len0 = nf * n_comp; + size_t len = leng + lenk + len0; + //dtype *g; + //MALLOC_INSTACK(g, len); + MALLOC(dtype, g); + dtype *g1 = g + leng; + dtype *gout, *gctrk; + ALIAS_ADDR_IF_EQUAL(k, m); + gout = g1; + + pdata_kl = _pdata_kl; + for (lp = 0; lp < l_prim; lp++) { + envs->al[0] = al[lp]; + fac1l = envs->common_factor * cl[lp]; + for (kp = 0; kp < k_prim; kp++, pdata_kl++) { + SET_RIJ(k, l); + fac1k = fac1l; + eijcutoff = eklcutoff - pdata_kl->cceij; + pdata_ij = _pdata_ij; + *jempty = 1; + for (jp = 0; jp < j_prim; jp++) { + envs->aj[0] = aj[jp]; + fac1j = fac1k * cj[jp]; + for (ip = 0; ip < i_prim; ip++, pdata_ij++) { + SET_RIJ(i, j); + cutoff = eijcutoff - pdata_ij->cceij; + fac1i = fac1j*ci[ip]*expij*expkl; + envs->fac[0] = fac1i; + if ((*envs->f_g0_2e)(g, rij, rkl, cutoff, envs)) { + (*envs->f_gout)(gout, g, idx, envs, *jempty); + *jempty = 0; + } +i_contracted: ; + } + } + if (!*jempty) { + PRIM2CTR(k, gout, len0); + } +k_contracted: ; + } + } + + if (n_comp > 1 && !*kempty) { + TRANSPOSE(gctrk); + } + return !*empty; +} + + +FINT CINT2e_111n_loop(dtype *gctr, CINTEnvVars *envs, dtype *cache, FINT *empty) +{ + //return 0; + COMMON_ENVS_AND_DECLARE; + ADJUST_CUTOFF; + FINT nc = l_ctr; + size_t leng = envs->g_size * 3 * ((1<gbits)+1); + size_t lenl = nf * l_ctr * n_comp; + size_t len0 = nf * n_comp; + size_t len = leng + lenl + len0; + //dtype *g; + //MALLOC_INSTACK(g, len); + MALLOC(dtype, g); + dtype *g1 = g + leng; + dtype *gout, *gctrl; + ALIAS_ADDR_IF_EQUAL(l, m); + gout = g1; + + pdata_kl = _pdata_kl; + for (lp = 0; lp < l_prim; lp++) { + envs->al[0] = al[lp]; + fac1l = envs->common_factor; + *kempty = 1; + for (kp = 0; kp < k_prim; kp++, pdata_kl++) { + SET_RIJ(k, l); + fac1k = fac1l * ck[kp]; + eijcutoff = eklcutoff - pdata_kl->cceij; + pdata_ij = _pdata_ij; + for (jp = 0; jp < j_prim; jp++) { + envs->aj[0] = aj[jp]; + fac1j = fac1k * cj[jp]; + for (ip = 0; ip < i_prim; ip++, pdata_ij++) { + SET_RIJ(i, j); + cutoff = eijcutoff - pdata_ij->cceij; + fac1i = fac1j*ci[ip]*expij*expkl; + envs->fac[0] = fac1i; + if ((*envs->f_g0_2e)(g, rij, rkl, cutoff, envs)) { + (*envs->f_gout)(gout, g, idx, envs, *kempty); + *kempty = 0; + } +i_contracted: ; + } + } +k_contracted: ; + } + if (!*kempty) { + PRIM2CTR(l, gout, len0); + } + } + + if (n_comp > 1 && !*lempty) { + TRANSPOSE(gctrl); + } + return !*empty; +} + +FINT CINT2e_loop(dtype *gctr, CINTEnvVars *envs, dtype *cache, FINT *empty) +{ + //return 0; + COMMON_ENVS_AND_DECLARE; + ADJUST_CUTOFF; + FINT nc = i_ctr * j_ctr * k_ctr * l_ctr; + size_t leng = envs->g_size * 3 * ((1<gbits)+1); + size_t lenl = nf * nc * n_comp; + size_t lenk = nf * i_ctr * j_ctr * k_ctr * n_comp; + size_t lenj = nf * i_ctr * j_ctr * n_comp; + size_t leni = nf * i_ctr * n_comp; + size_t len0 = nf * n_comp; + size_t len = leng + lenl + lenk + lenj + leni + len0; + //dtype *g; + //MALLOC_INSTACK(g, len); + MALLOC(dtype, g); + dtype *g1 = g + leng; + dtype *gout, *gctri, *gctrj, *gctrk, *gctrl; + + ALIAS_ADDR_IF_EQUAL(l, m); + ALIAS_ADDR_IF_EQUAL(k, l); + ALIAS_ADDR_IF_EQUAL(j, k); + ALIAS_ADDR_IF_EQUAL(i, j); + ALIAS_ADDR_IF_EQUAL(g, i); + + pdata_kl = _pdata_kl; + for (lp = 0; lp < l_prim; lp++) { + envs->al[0] = al[lp]; + if (l_ctr == 1) { + fac1l = envs->common_factor * cl[lp]; + } else { + fac1l = envs->common_factor; + *kempty = 1; + } + for (kp = 0; kp < k_prim; kp++, pdata_kl++) { + + if (pdata_kl->cceij > eklcutoff) { + goto k_contracted; + } + envs->ak[0] = ak[kp]; + expkl = pdata_kl->eij; + rkl = pdata_kl->rij; + eijcutoff = eklcutoff - pdata_kl->cceij; + + if (k_ctr == 1) { + fac1k = fac1l * ck[kp]; + } else { + fac1k = fac1l; + *jempty = 1; + } + + pdata_ij = _pdata_ij; + for (jp = 0; jp < j_prim; jp++) { + envs->aj[0] = aj[jp]; + if (j_ctr == 1) { + fac1j = fac1k * cj[jp]; + } else { + fac1j = fac1k; + *iempty = 1; + } + for (ip = 0; ip < i_prim; ip++, pdata_ij++) { + + if (pdata_ij->cceij > eijcutoff) { + goto i_contracted; + } + envs->ai[0] = ai[ip]; + expij = pdata_ij->eij; + rij = pdata_ij->rij; + + cutoff = eijcutoff - pdata_ij->cceij; + if (i_ctr == 1) { + fac1i = fac1j*ci[ip] * expij*expkl; + } else { + fac1i = fac1j * expij*expkl; + } + envs->fac[0] = fac1i; + if ((*envs->f_g0_2e)(g, rij, rkl, cutoff, envs)) { + (*envs->f_gout)(gout, g, idx, envs, *gempty); + PRIM2CTR(i, gout, len0); + } +i_contracted: ; + } + if (!*iempty) { + PRIM2CTR(j, gctri, leni); + } + } + if (!*jempty) { + PRIM2CTR(k, gctrj, lenj); + } +k_contracted: ; + } + if (!*kempty) { + PRIM2CTR(l, gctrk, lenk); + } + } + + if (n_comp > 1 && !*lempty) { + TRANSPOSE(gctrl); + } + return !*empty; +} + +static FINT (*CINTf_2e_loop[16])(dtype *, CINTEnvVars *, dtype *, FINT *) = { + CINT2e_loop, + CINT2e_loop, + CINT2e_loop, + CINT2e_loop, + CINT2e_loop, + CINT2e_loop, + CINT2e_loop, + CINT2e_n111_loop, + CINT2e_loop, + CINT2e_loop, + CINT2e_loop, + CINT2e_1n11_loop, + CINT2e_loop, + CINT2e_11n1_loop, + CINT2e_111n_loop, + CINT2e_1111_loop, +}; + +#define PAIRDATA_NON0IDX_SIZE(ps) \ + FINT *bas = envs->bas; \ + FINT *shls = envs->shls; \ + FINT i_prim = bas(NPRIM_OF, shls[0]); \ + FINT j_prim = bas(NPRIM_OF, shls[1]); \ + FINT k_prim = bas(NPRIM_OF, shls[2]); \ + FINT l_prim = bas(NPRIM_OF, shls[3]); \ + size_t ps = ((i_prim*j_prim + k_prim*l_prim) * 5 \ + + i_prim * x_ctr[0] \ + + j_prim * x_ctr[1] \ + + k_prim * x_ctr[2] \ + + l_prim * x_ctr[3] \ + +(i_prim+j_prim+k_prim+l_prim)*2 + nf*3); + +//acint +CACHE_SIZE_T CINT2e_drv(dtype *out, FINT *dims, CINTEnvVars *envs, CINTOpt *opt, + dtype *cache)//, void (*f_c2s)(dtype *opij, dtype *gctr, FINT *dims, CINTEnvVars *envs, dtype *cache)) +{ + FINT *x_ctr = envs->x_ctr; + size_t nf = envs->nf; + size_t nc = nf * x_ctr[0] * x_ctr[1] * x_ctr[2] * x_ctr[3]; + FINT n_comp = envs->ncomp_e1 * envs->ncomp_e2 * envs->ncomp_tensor; + + /*if (out == NULL) { // warning + PAIRDATA_NON0IDX_SIZE(pdata_size); + size_t leng = envs->g_size*3*((1<gbits)+1); + size_t len0 = nf*n_comp; + size_t cache_size = MAX(leng+len0+nc*n_comp*3 + pdata_size, + nc*n_comp+nf*4); +#if !defined(I8) && !defined(CACHE_SIZE_I8) + if (cache_size >= INT32_MAX) { + //fprintf(stderr, "CINT2e_drv cache_size overflow: " + // "cache_size %zu > %d, nf %zu, nc %zu, n_comp %d\n", + // cache_size, INT32_MAX, nf, nc, (int)n_comp); + cache_size = 0; + } +#endif + return cache_size; + }*/ + dtype stack[128]; + /*dtype *stack = NULL; + if (cache == NULL) { + PAIRDATA_NON0IDX_SIZE(pdata_size); + size_t leng = envs->g_size*3*((1<gbits)+1); + size_t len0 = nf*n_comp; + size_t cache_size = MAX(leng+len0+nc*n_comp*3 + pdata_size, + nc*n_comp+nf*4); + printf("cint2e -> cache_size %d\n", (int)cache_size); + + + #ifdef __cplusplus + stack = new dtype[128]; + #else + stack = malloc(sizeof(dtype)*cache_size); + #endif + cache = stack; + }*/ + //dtype *gctr; + //MALLOC_INSTACK(gctr, nc*n_comp); + //MALLOC(dtype, gctr); + dtype gctr[128]; + + FINT n; + FINT empty = 1; + /*if (opt != NULL) { // WARNING + printf("ASD\n"); + envs->opt = opt; + n = ((x_ctr[0]==1) << 3) + ((x_ctr[1]==1) << 2) + + ((x_ctr[2]==1) << 1) + (x_ctr[3]==1); + CINTf_2e_loop[n](gctr, envs, cache, &empty); + } else {*/ + CINT2e_loop_nopt(gctr, envs, cache, &empty); + //} + + //return !empty; //skip need for allthe translation (memory expensive) + + FINT counts[4]; + //if (f_c2s == &c2s_sph_2e1) { + counts[0] = (envs->i_l*2+1) * x_ctr[0]; + counts[1] = (envs->j_l*2+1) * x_ctr[1]; + counts[2] = (envs->k_l*2+1) * x_ctr[2]; + counts[3] = (envs->l_l*2+1) * x_ctr[3]; + /*} else { + counts[0] = envs->nfi * x_ctr[0]; + counts[1] = envs->nfj * x_ctr[1]; + counts[2] = envs->nfk * x_ctr[2]; + counts[3] = envs->nfl * x_ctr[3]; + }*/ + if (dims == NULL) { + dims = counts; + } + FINT nout = dims[0] * dims[1] * dims[2] * dims[3]; + if (!empty) { + for (n = 0; n < n_comp; n++) { + //(*f_c2s)(out+nout*n, gctr+nc*n, dims, envs, cache); + // this is the one taking ~500kb/tile in code. + // ideally, we'd store this only on say 10 tiles and have them do all of theese. + c2s_sph_2e1(out+nout*n, gctr+nc*n, dims, envs, cache); // warning + } + } else { + for (n = 0; n < n_comp; n++) { + c2s_dset0(out+nout*n, dims, counts); + } + } + /*if (stack != NULL) { + //free(stack); + }*/ + return !empty; +} + +#ifdef __cplusplus +CACHE_SIZE_T CINT2e_spinor_drv(dtype *out, FINT *dims, CINTEnvVars *envs, CINTOpt *opt, + dtype *cache, void (*f_e1_c2s)(...), void (*f_e2_c2s)(...)) +#else +CACHE_SIZE_T CINT2e_spinor_drv(dtype *out, FINT *dims, CINTEnvVars *envs, CINTOpt *opt, + dtype *cache, void (*f_e1_c2s)(), void (*f_e2_c2s)()) +#endif +{ + return 0; + FINT *shls = envs->shls; + FINT *bas = envs->bas; + FINT counts[4]; + counts[0] = CINTcgto_spinor(shls[0], bas); + counts[1] = CINTcgto_spinor(shls[1], bas); + counts[2] = CINTcgto_spinor(shls[2], bas); + counts[3] = CINTcgto_spinor(shls[3], bas); + FINT *x_ctr = envs->x_ctr; + size_t nf = envs->nf; + size_t nc = nf * x_ctr[0] * x_ctr[1] * x_ctr[2] * x_ctr[3]; + FINT n_comp = envs->ncomp_e1 * envs->ncomp_e2 * envs->ncomp_tensor; + FINT n1 = counts[0] * envs->nfk * x_ctr[2] + * envs->nfl * x_ctr[3] * counts[1]; + if (out == NULL) { + PAIRDATA_NON0IDX_SIZE(pdata_size); + size_t leng = envs->g_size*3*((1<gbits)+1); + size_t len0 = nf*n_comp; + size_t cache_size = MAX(leng+len0+nc*n_comp*3 + pdata_size, + nc*n_comp + n1*envs->ncomp_e2*OF_CMPLX + + nf*32*OF_CMPLX); +#if !defined(I8) && !defined(CACHE_SIZE_I8) + if (cache_size >= INT32_MAX) { + //fprintf(stderr, "CINT2e_drv cache_size overflow: " + // "cache_size %zu > %d, nf %zu, nc %zu, n_comp %d\n", + // cache_size, INT32_MAX, nf, nc, (int)n_comp); + cache_size = 0; + } +#endif + return cache_size; + } + dtype *stack = NULL; + if (cache == NULL) { + PAIRDATA_NON0IDX_SIZE(pdata_size); + size_t leng = envs->g_size*3*((1<gbits)+1); + size_t len0 = nf*n_comp; + size_t cache_size = MAX(leng+len0+nc*n_comp*3 + pdata_size, + nc*n_comp + n1*envs->ncomp_e2*OF_CMPLX + + nf*32*OF_CMPLX); + #ifdef __cplusplus + stack = new dtype[128]; + #else + stack = malloc(sizeof(dtype)*cache_size); + #endif + cache = stack; + } + dtype *gctr; + MALLOC_INSTACK(gctr, nc*n_comp); + + FINT n, m; + FINT empty = 1; + if (opt != NULL) { + envs->opt = opt; + n = ((x_ctr[0]==1) << 3) + ((x_ctr[1]==1) << 2) + + ((x_ctr[2]==1) << 1) + (x_ctr[3]==1); + CINTf_2e_loop[n](gctr, envs, cache, &empty); + } else { + CINT2e_loop_nopt(gctr, envs, cache, &empty); + } + + if (dims == NULL) { + dims = counts; + } + FINT nout = dims[0] * dims[1] * dims[2] * dims[3]; + if (!empty) { + dtype *opij; + MALLOC_INSTACK(opij, n1*envs->ncomp_e2); + for (n = 0; n < envs->ncomp_tensor; n++) { + for (m = 0; m < envs->ncomp_e2; m++) { + (*f_e1_c2s)(opij+n1*m, gctr, dims, envs, cache); + gctr += nc * envs->ncomp_e1; + } + (*f_e2_c2s)(out+nout*n, opij, dims, envs, cache); + } + } else { + for (n = 0; n < envs->ncomp_tensor; n++) { + c2s_zset0(out+nout*n, dims, counts); + } + } + if (stack != NULL) { + //free(stack); + } + return !empty; +} + + +void CINTgout2e(dtype *gout, dtype *g, FINT *idx, + CINTEnvVars *envs, FINT gout_empty) +{ + FINT nf = envs->nf; + FINT i, ix, iy, iz, n; + dtype s; + + if (gout_empty) { + switch (envs->nrys_roots) { + case 1: + for (n = 0; n < nf; n++, idx+=3) { + ix = idx[0]; + iy = idx[1]; + iz = idx[2]; + gout[n] = g[ix] * g[iy] * g[iz]; + } + break; + case 2: + for (n = 0; n < nf; n++, idx+=3) { + ix = idx[0]; + iy = idx[1]; + iz = idx[2]; + gout[n] = g[ix ] * g[iy ] * g[iz ] + + g[ix+1] * g[iy+1] * g[iz+1]; + } + break; + case 3: + for (n = 0; n < nf; n++, idx+=3) { + ix = idx[0]; + iy = idx[1]; + iz = idx[2]; + gout[n] = g[ix ] * g[iy ] * g[iz ] + + g[ix+1] * g[iy+1] * g[iz+1] + + g[ix+2] * g[iy+2] * g[iz+2]; + } + break; + case 4: + for (n = 0; n < nf; n++, idx+=3) { + ix = idx[0]; + iy = idx[1]; + iz = idx[2]; + gout[n] = g[ix ] * g[iy ] * g[iz ] + + g[ix+1] * g[iy+1] * g[iz+1] + + g[ix+2] * g[iy+2] * g[iz+2] + + g[ix+3] * g[iy+3] * g[iz+3]; + } + break; + case 5: + for (n = 0; n < nf; n++, idx+=3) { + ix = idx[0]; + iy = idx[1]; + iz = idx[2]; + gout[n] = g[ix ] * g[iy ] * g[iz ] + + g[ix+1] * g[iy+1] * g[iz+1] + + g[ix+2] * g[iy+2] * g[iz+2] + + g[ix+3] * g[iy+3] * g[iz+3] + + g[ix+4] * g[iy+4] * g[iz+4]; + } + break; + case 6: + for (n = 0; n < nf; n++, idx+=3) { + ix = idx[0]; + iy = idx[1]; + iz = idx[2]; + gout[n] = g[ix ] * g[iy ] * g[iz ] + + g[ix+1] * g[iy+1] * g[iz+1] + + g[ix+2] * g[iy+2] * g[iz+2] + + g[ix+3] * g[iy+3] * g[iz+3] + + g[ix+4] * g[iy+4] * g[iz+4] + + g[ix+5] * g[iy+5] * g[iz+5]; + } + break; + case 7: + for (n = 0; n < nf; n++, idx+=3) { + ix = idx[0]; + iy = idx[1]; + iz = idx[2]; + gout[n] = g[ix ] * g[iy ] * g[iz ] + + g[ix+1] * g[iy+1] * g[iz+1] + + g[ix+2] * g[iy+2] * g[iz+2] + + g[ix+3] * g[iy+3] * g[iz+3] + + g[ix+4] * g[iy+4] * g[iz+4] + + g[ix+5] * g[iy+5] * g[iz+5] + + g[ix+6] * g[iy+6] * g[iz+6]; + } + break; + case 8: + for (n = 0; n < nf; n++, idx+=3) { + ix = idx[0]; + iy = idx[1]; + iz = idx[2]; + gout[n] = g[ix ] * g[iy ] * g[iz ] + + g[ix+1] * g[iy+1] * g[iz+1] + + g[ix+2] * g[iy+2] * g[iz+2] + + g[ix+3] * g[iy+3] * g[iz+3] + + g[ix+4] * g[iy+4] * g[iz+4] + + g[ix+5] * g[iy+5] * g[iz+5] + + g[ix+6] * g[iy+6] * g[iz+6] + + g[ix+7] * g[iy+7] * g[iz+7]; + } + break; + default: + for (n = 0; n < nf; n++, idx+=3) { + ix = idx[0]; + iy = idx[1]; + iz = idx[2]; + s = 0; + for (i = 0; i < envs->nrys_roots; i++) { + s += g[ix+i] * g[iy+i] * g[iz+i]; + } + gout[n] = s; + } + break; + } + } else { + switch (envs->nrys_roots) { + case 1: + for (n = 0; n < nf; n++, idx+=3) { + ix = idx[0]; + iy = idx[1]; + iz = idx[2]; + gout[n] += g[ix] * g[iy] * g[iz]; + } + break; + case 2: + for (n = 0; n < nf; n++, idx+=3) { + ix = idx[0]; + iy = idx[1]; + iz = idx[2]; + gout[n] +=g[ix ] * g[iy ] * g[iz ] + + g[ix+1] * g[iy+1] * g[iz+1]; + } + break; + case 3: + for (n = 0; n < nf; n++, idx+=3) { + ix = idx[0]; + iy = idx[1]; + iz = idx[2]; + gout[n] +=g[ix ] * g[iy ] * g[iz ] + + g[ix+1] * g[iy+1] * g[iz+1] + + g[ix+2] * g[iy+2] * g[iz+2]; + } + break; + case 4: + for (n = 0; n < nf; n++, idx+=3) { + ix = idx[0]; + iy = idx[1]; + iz = idx[2]; + gout[n] +=g[ix ] * g[iy ] * g[iz ] + + g[ix+1] * g[iy+1] * g[iz+1] + + g[ix+2] * g[iy+2] * g[iz+2] + + g[ix+3] * g[iy+3] * g[iz+3]; + } + break; + case 5: + for (n = 0; n < nf; n++, idx+=3) { + ix = idx[0]; + iy = idx[1]; + iz = idx[2]; + gout[n] +=g[ix ] * g[iy ] * g[iz ] + + g[ix+1] * g[iy+1] * g[iz+1] + + g[ix+2] * g[iy+2] * g[iz+2] + + g[ix+3] * g[iy+3] * g[iz+3] + + g[ix+4] * g[iy+4] * g[iz+4]; + } + break; + case 6: + for (n = 0; n < nf; n++, idx+=3) { + ix = idx[0]; + iy = idx[1]; + iz = idx[2]; + gout[n] +=g[ix ] * g[iy ] * g[iz ] + + g[ix+1] * g[iy+1] * g[iz+1] + + g[ix+2] * g[iy+2] * g[iz+2] + + g[ix+3] * g[iy+3] * g[iz+3] + + g[ix+4] * g[iy+4] * g[iz+4] + + g[ix+5] * g[iy+5] * g[iz+5]; + } + break; + case 7: + for (n = 0; n < nf; n++, idx+=3) { + ix = idx[0]; + iy = idx[1]; + iz = idx[2]; + gout[n] +=g[ix ] * g[iy ] * g[iz ] + + g[ix+1] * g[iy+1] * g[iz+1] + + g[ix+2] * g[iy+2] * g[iz+2] + + g[ix+3] * g[iy+3] * g[iz+3] + + g[ix+4] * g[iy+4] * g[iz+4] + + g[ix+5] * g[iy+5] * g[iz+5] + + g[ix+6] * g[iy+6] * g[iz+6]; + } + break; + case 8: + for (n = 0; n < nf; n++, idx+=3) { + ix = idx[0]; + iy = idx[1]; + iz = idx[2]; + gout[n] +=g[ix ] * g[iy ] * g[iz ] + + g[ix+1] * g[iy+1] * g[iz+1] + + g[ix+2] * g[iy+2] * g[iz+2] + + g[ix+3] * g[iy+3] * g[iz+3] + + g[ix+4] * g[iy+4] * g[iz+4] + + g[ix+5] * g[iy+5] * g[iz+5] + + g[ix+6] * g[iy+6] * g[iz+6] + + g[ix+7] * g[iy+7] * g[iz+7]; + } + break; + default: + for (n = 0; n < nf; n++, idx+=3) { + ix = idx[0]; + iy = idx[1]; + iz = idx[2]; + s = 0; + for (i = 0; i < envs->nrys_roots; i++) { + s += g[ix+i] * g[iy+i] * g[iz+i]; + } + gout[n] += s; + } + break; + } + } +} + +CACHE_SIZE_T int2e_sph(dtype *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, + FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) +{ + FINT ng[] = {0, 0, 0, 0, 0, 1, 1, 1}; + WHICH_INTEGRAL = INT2E_SPH; + + CINTEnvVars envs; + CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); + #ifdef __cplusplus + envs.f_gout = (void (*)(...))&CINTgout2e; + #else + envs.f_gout = &CINTgout2e; + #endif + return CINT2e_drv(out, dims, &envs, opt, cache);//, &c2s_sph_2e1); +} +void int2e_optimizer(CINTOpt **opt, FINT *atm, FINT natm, + FINT *bas, FINT nbas, dtype *env) +{ + FINT ng[] = {0, 0, 0, 0, 0, 1, 1, 1}; + CINTall_2e_optimizer(opt, ng, atm, natm, bas, nbas, env); +} + +CACHE_SIZE_T int2e_cart(dtype *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, + FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) +{ + FINT ng[] = {0, 0, 0, 0, 0, 1, 1, 1}; + CINTEnvVars envs; + CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); + #ifdef __cplusplus + envs.f_gout = (void (*)(...))&CINTgout2e; + #else + envs.f_gout = &CINTgout2e; + #endif + return CINT2e_drv(out, dims, &envs, opt, cache);//, &c2s_cart_2e1); +} + + +void hardcoded_f_gout(dtype *gout, dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty){ + if (WHICH_INTEGRAL == INT1E_NUC) { + //printf("int1e_nuc\n"); + CINTgout1e_nuc(gout, g, idx, envs, gout_empty); + } + else if (WHICH_INTEGRAL == INT1E_KIN){ + //f_gout = CINTgout1e_int1e_kin; + //printf("int1e_kin\n"); + CINTgout1e_int1e_kin(gout, g, idx, envs, gout_empty); + } + else if (WHICH_INTEGRAL == INT1E_OVLP){ + //printf("int1e_ovlp\n"); + CINTgout1e(gout, g, idx, envs, gout_empty); + } + else if (WHICH_INTEGRAL == INT1E_KIN_IP){ + ///printf("int1e_kin_ip\n"); + CINTgout1e_int1e_ipkin(gout, g, idx, envs, gout_empty); + } + else if (WHICH_INTEGRAL == INT1E_NUC_IP){ + CINTgout1e_int1e_ipnuc(gout, g, idx, envs, gout_empty); + } + else if (WHICH_INTEGRAL == INT1E_OVLP_IP){ + CINTgout1e_int1e_ipovlp(gout, g, idx, envs, gout_empty); + } +} + +static void make_g1e_gout(dtype *gout, dtype *g, FINT *idx, + CINTEnvVars *envs, FINT empty, FINT int1e_type) +{ + if (print) printf("make_g1e_gout %d\n", int1e_type); + //printf("%d\n", int1e_type); + FINT ia; + switch (int1e_type) { + case 0: + CINTg1e_ovlp(g, envs); + hardcoded_f_gout(gout, g, idx, envs, empty); + break; + case 1: + CINTg1e_nuc(g, envs, -1); + hardcoded_f_gout(gout, g, idx, envs, empty); + break; + case 2: + for (ia = 0; ia < envs->natm; ia++) { + CINTg1e_nuc(g, envs, ia); + hardcoded_f_gout(gout, g, idx, envs, (empty && ia == 0)); + } + break; + } + if (print) printf("done make g1e_gout\n"); +} + + + +ALL_CINT(int2e) +ALL_CINT_FORTRAN_(int2e) + + + +#include +#include +#include + +void CINTinit_int3c1e_EnvVars(CINTEnvVars *envs, FINT *ng, FINT *shls, + FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) +{ + envs->natm = natm; + envs->nbas = nbas; + envs->atm = atm; + envs->bas = bas; + envs->env = env; + envs->shls = shls; + + const FINT i_sh = shls[0]; + const FINT j_sh = shls[1]; + const FINT k_sh = shls[2]; + envs->i_l = bas(ANG_OF, i_sh); + envs->j_l = bas(ANG_OF, j_sh); + envs->k_l = bas(ANG_OF, k_sh); + envs->l_l = 0; + envs->x_ctr[0] = bas(NCTR_OF, i_sh); + envs->x_ctr[1] = bas(NCTR_OF, j_sh); + envs->x_ctr[2] = bas(NCTR_OF, k_sh); + envs->x_ctr[3] = 1; + envs->nfi = (envs->i_l+1)*(envs->i_l+2)/2; + envs->nfj = (envs->j_l+1)*(envs->j_l+2)/2; + envs->nfk = (envs->k_l+1)*(envs->k_l+2)/2; + envs->nfl = 1; + envs->nf = envs->nfi * envs->nfj * envs->nfk; + + envs->ri = env + atm(PTR_COORD, bas(ATOM_OF, i_sh)); + envs->rj = env + atm(PTR_COORD, bas(ATOM_OF, j_sh)); + envs->rk = env + atm(PTR_COORD, bas(ATOM_OF, k_sh)); + + envs->gbits = ng[GSHIFT]; + envs->ncomp_e1 = ng[POS_E1]; + envs->ncomp_e2 = 0; + envs->ncomp_tensor = ng[TENSOR]; + + envs->li_ceil = envs->i_l + ng[IINC]; + envs->lj_ceil = envs->j_l + ng[JINC]; + envs->lk_ceil = envs->k_l + ng[KINC]; + envs->ll_ceil = 0; + envs->nrys_roots =(envs->li_ceil + envs->lj_ceil + envs->lk_ceil)/2 + 1; + + envs->common_factor = SQRTPI * M_PI + * CINTcommon_fac_sp(envs->i_l) * CINTcommon_fac_sp(envs->j_l) + * CINTcommon_fac_sp(envs->k_l); + if (env[PTR_EXPCUTOFF] == 0) { + envs->expcutoff = EXPCUTOFF; + } else { + envs->expcutoff = MAX(MIN_EXPCUTOFF, env[PTR_EXPCUTOFF]); + } + + FINT dli = envs->li_ceil + 1; + FINT dlj = envs->lj_ceil + envs->lk_ceil + 1; + FINT dlk = envs->lk_ceil + 1; + envs->g_stride_i = 1; + envs->g_stride_j = dli; + envs->g_stride_k = dli * dlj; + envs->g_stride_l = envs->g_stride_k; + FINT nmax = envs->li_ceil + dlj; + envs->g_size = MAX(dli*dlj*dlk, dli*nmax); + + envs->rirj[0] = envs->ri[0] - envs->rj[0]; + envs->rirj[1] = envs->ri[1] - envs->rj[1]; + envs->rirj[2] = envs->ri[2] - envs->rj[2]; +} + +void CINTg3c1e_index_xyz(FINT *idx, const CINTEnvVars *envs) +{ + const FINT i_l = envs->i_l; + const FINT j_l = envs->j_l; + const FINT k_l = envs->k_l; + const FINT nfi = envs->nfi; + const FINT nfj = envs->nfj; + const FINT nfk = envs->nfk; + const FINT dj = envs->g_stride_j; + const FINT dk = envs->g_stride_k; + FINT i, j, k, n; + FINT ofx, ofjx, ofkx; + FINT ofy, ofjy, ofky; + FINT ofz, ofjz, ofkz; + FINT i_nx[CART_MAX], i_ny[CART_MAX], i_nz[CART_MAX]; + FINT j_nx[CART_MAX], j_ny[CART_MAX], j_nz[CART_MAX]; + FINT k_nx[CART_MAX], k_ny[CART_MAX], k_nz[CART_MAX]; + + CINTcart_comp(i_nx, i_ny, i_nz, i_l); + CINTcart_comp(j_nx, j_ny, j_nz, j_l); + CINTcart_comp(k_nx, k_ny, k_nz, k_l); + + ofx = 0; + ofy = envs->g_size; + ofz = envs->g_size * 2; + n = 0; + for (k = 0; k < nfk; k++) { + ofkx = ofx + dk * k_nx[k]; + ofky = ofy + dk * k_ny[k]; + ofkz = ofz + dk * k_nz[k]; + for (j = 0; j < nfj; j++) { + ofjx = ofkx + dj * j_nx[j]; + ofjy = ofky + dj * j_ny[j]; + ofjz = ofkz + dj * j_nz[j]; + for (i = 0; i < nfi; i++) { + idx[n+0] = ofjx + i_nx[i]; + idx[n+1] = ofjy + i_ny[i]; + idx[n+2] = ofjz + i_nz[i]; + n += 3; + } + } + } +} + + + +void CINTg3c1e_nuc(dtype *g, dtype ai, dtype aj, dtype ak, dtype *rijk, + dtype *cr, dtype t2, CINTEnvVars *envs) +{ + const FINT li = envs->li_ceil; + const FINT lj = envs->lj_ceil; + const FINT lk = envs->lk_ceil; + const FINT nmax = li + lj + lk; + const FINT mmax = lj + lk; + dtype *gx = g; + dtype *gy = g + envs->g_size; + dtype *gz = g + envs->g_size * 2; + gx[0] = 1; + gy[0] = 1; + gz[0] = 2/SQRTPI * envs->fac[0]; + if (nmax == 0) { + return; + } + + FINT dj = li + 1; + const FINT dk = envs->g_stride_k; + const dtype aijk = ai + aj + ak; + const dtype *rj = envs->rj; + const dtype *rk = envs->rk; + FINT i, j, k, off; + const dtype *rirj = envs->rirj; + dtype rjrk[3], rjr0[3]; + + rjrk[0] = rj[0] - rk[0]; + rjrk[1] = rj[1] - rk[1]; + rjrk[2] = rj[2] - rk[2]; + + rjr0[0] = rj[0] - (rijk[0] + t2 * (cr[0] - rijk[0])); + rjr0[1] = rj[1] - (rijk[1] + t2 * (cr[1] - rijk[1])); + rjr0[2] = rj[2] - (rijk[2] + t2 * (cr[2] - rijk[2])); + + gx[dj] = -rjr0[0] * gx[0]; + gy[dj] = -rjr0[1] * gy[0]; + gz[dj] = -rjr0[2] * gz[0]; + + const dtype aijk1 = .5 * (1 - t2) / aijk; + for (j = 1; j < nmax; j++) { + gx[(j+1)*dj] = aijk1 * j * gx[(j-1)*dj] - rjr0[0] * gx[j*dj]; + gy[(j+1)*dj] = aijk1 * j * gy[(j-1)*dj] - rjr0[1] * gy[j*dj]; + gz[(j+1)*dj] = aijk1 * j * gz[(j-1)*dj] - rjr0[2] * gz[j*dj]; + } + + for (i = 1; i <= li; i++) { + for (j = 0; j <= nmax-i; j++) { + gx[i+j*dj] = gx[i-1+(j+1)*dj] - rirj[0] * gx[i-1+j*dj]; + gy[i+j*dj] = gy[i-1+(j+1)*dj] - rirj[1] * gy[i-1+j*dj]; + gz[i+j*dj] = gz[i-1+(j+1)*dj] - rirj[2] * gz[i-1+j*dj]; + } + } + + dj = envs->g_stride_j; + for (k = 1; k <= lk; k++) { + for (j = 0; j <= mmax-k; j++) { + off = k * dk + j * dj; + for (i = off; i <= off+li; i++) { + gx[i] = gx[i+dj-dk] + rjrk[0] * gx[i-dk]; + gy[i] = gy[i+dj-dk] + rjrk[1] * gy[i-dk]; + gz[i] = gz[i+dj-dk] + rjrk[2] * gz[i-dk]; + } + } + } +} + + +void CINTnabla1i_3c1e(dtype *f, const dtype *g, + const FINT li, const FINT lj, const FINT lk, + const CINTEnvVars *envs) +{ + const FINT dj = envs->g_stride_j; + const FINT dk = envs->g_stride_k; + const dtype ai2 = -2 * envs->ai[0]; + FINT i, j, k, ptr; + const dtype *gx = g; + const dtype *gy = g + envs->g_size; + const dtype *gz = g + envs->g_size * 2; + dtype *fx = f; + dtype *fy = f + envs->g_size; + dtype *fz = f + envs->g_size * 2; + + for (k = 0; k <= lk; k++) { + for (j = 0; j <= lj; j++) { + ptr = dj * j + dk * k; + + fx[ptr] = ai2 * gx[ptr+1]; + fy[ptr] = ai2 * gy[ptr+1]; + fz[ptr] = ai2 * gz[ptr+1]; + + for (i = 1; i <= li; i++) { + fx[ptr+i] = i * gx[ptr+i-1] + ai2 * gx[ptr+i+1]; + fy[ptr+i] = i * gy[ptr+i-1] + ai2 * gy[ptr+i+1]; + fz[ptr+i] = i * gz[ptr+i-1] + ai2 * gz[ptr+i+1]; + } + } } +} + + +void CINTnabla1j_3c1e(dtype *f, const dtype *g, + const FINT li, const FINT lj, const FINT lk, + const CINTEnvVars *envs) +{ + const FINT dj = envs->g_stride_j; + const FINT dk = envs->g_stride_k; + const dtype aj2 = -2 * envs->aj[0]; + FINT i, j, k, ptr; + const dtype *gx = g; + const dtype *gy = g + envs->g_size; + const dtype *gz = g + envs->g_size * 2; + dtype *fx = f; + dtype *fy = f + envs->g_size; + dtype *fz = f + envs->g_size * 2; + + for (k = 0; k <= lk; k++) { + ptr = dk * k; + + for (i = ptr; i <= ptr+li; i++) { + fx[i] = aj2 * gx[i+dj]; + fy[i] = aj2 * gy[i+dj]; + fz[i] = aj2 * gz[i+dj]; + } + + for (j = 1; j <= lj; j++) { + ptr = dj * j + dk * k; + for (i = ptr; i <= ptr+li; i++) { + fx[i] = j * gx[i-dj] + aj2 * gx[i+dj]; + fy[i] = j * gy[i-dj] + aj2 * gy[i+dj]; + fz[i] = j * gz[i-dj] + aj2 * gz[i+dj]; + } + } + } +} + + +void CINTnabla1k_3c1e(dtype *f, const dtype *g, + const FINT li, const FINT lj, const FINT lk, + const CINTEnvVars *envs) +{ + const FINT dj = envs->g_stride_j; + const FINT dk = envs->g_stride_k; + const dtype ak2 = -2 * envs->ak[0]; + FINT i, j, k, ptr; + const dtype *gx = g; + const dtype *gy = g + envs->g_size; + const dtype *gz = g + envs->g_size * 2; + dtype *fx = f; + dtype *fy = f + envs->g_size; + dtype *fz = f + envs->g_size * 2; + + for (j = 0; j <= lj; j++) { + ptr = dj * j; + for (i = ptr; i <= ptr+li; i++) { + fx[i] = ak2 * gx[i+dk]; + fy[i] = ak2 * gy[i+dk]; + fz[i] = ak2 * gz[i+dk]; + } + } + for (k = 1; k <= lk; k++) { + for (j = 0; j <= lj; j++) { + ptr = dj * j + dk * k; + for (i = ptr; i <= ptr+li; i++) { + fx[i] = k * gx[i-dk] + ak2 * gx[i+dk]; + fy[i] = k * gy[i-dk] + ak2 * gy[i+dk]; + fz[i] = k * gz[i-dk] + ak2 * gz[i+dk]; + } + } + } +} + + +void CINTx1i_3c1e(dtype *f, const dtype *g, const dtype *ri, + const FINT li, const FINT lj, const FINT lk, + const CINTEnvVars *envs) +{ + FINT i, j, k, ptr; + const FINT dj = envs->g_stride_j; + const FINT dk = envs->g_stride_k; + const dtype *gx = g; + const dtype *gy = g + envs->g_size; + const dtype *gz = g + envs->g_size * 2; + dtype *fx = f; + dtype *fy = f + envs->g_size; + dtype *fz = f + envs->g_size * 2; + + for (k = 0; k <= lk; k++) { + for (j = 0; j <= lj; j++) { + ptr = dj * j + dk * k; + for (i = ptr; i <= ptr+li; i++) { + fx[i] = gx[i+1] + ri[0] * gx[i]; + fy[i] = gy[i+1] + ri[1] * gy[i]; + fz[i] = gz[i+1] + ri[2] * gz[i]; + } + } } +} + + +void CINTx1j_3c1e(dtype *f, const dtype *g, const dtype *rj, + const FINT li, const FINT lj, const FINT lk, + const CINTEnvVars *envs) +{ + FINT i, j, k, ptr; + const FINT dj = envs->g_stride_j; + const FINT dk = envs->g_stride_k; + const dtype *gx = g; + const dtype *gy = g + envs->g_size; + const dtype *gz = g + envs->g_size * 2; + dtype *fx = f; + dtype *fy = f + envs->g_size; + dtype *fz = f + envs->g_size * 2; + + for (k = 0; k <= lk; k++) { + for (j = 0; j <= lj; j++) { + ptr = dj * j + dk * k; + for (i = ptr; i <= ptr+li; i++) { + fx[i] = gx[i+dj] + rj[0] * gx[i]; + fy[i] = gy[i+dj] + rj[1] * gy[i]; + fz[i] = gz[i+dj] + rj[2] * gz[i]; + } + } } +} + + +void CINTx1k_3c1e(dtype *f, const dtype *g, const dtype *rk, + const FINT li, const FINT lj, const FINT lk, + const CINTEnvVars *envs) +{ + FINT i, j, k, ptr; + const FINT dj = envs->g_stride_j; + const FINT dk = envs->g_stride_k; + const dtype *gx = g; + const dtype *gy = g + envs->g_size; + const dtype *gz = g + envs->g_size * 2; + dtype *fx = f; + dtype *fy = f + envs->g_size; + dtype *fz = f + envs->g_size * 2; + + for (k = 0; k <= lk; k++) { + for (j = 0; j <= lj; j++) { + ptr = dj * j + dk * k; + for (i = ptr; i <= ptr+li; i++) { + fx[i] = gx[i+dk] + rk[0] * gx[i]; + fy[i] = gy[i+dk] + rk[1] * gy[i]; + fz[i] = gz[i+dk] + rk[2] * gz[i]; + } + } } +} + + + +//#include +#include +#include +#include +#include + +static dtype POLY_SMALLX_R0[] = { + +5.0000000000000000e-01, + +1.3069360623708470e-01, +2.8693063937629151e+00, + +6.0376924683279896e-02, +7.7682335593104601e-01, +6.6627997193856743e+00, + +3.4819897306147152e-02, +3.8156718508004406e-01, +1.7373072694588976e+00, +1.1846305648154912e+01, + +2.2665926631698637e-02, +2.3127169214090557e-01, +8.5734602411883609e-01, 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* 8) +#define SMALLX_LIMIT 3e-7 + +static int rys_root1(dtype x, dtype *roots, dtype *weights); +static int rys_root2(dtype x, dtype *roots, dtype *weights); +static int rys_root3(dtype x, dtype *roots, dtype *weights); +static int rys_root4(dtype x, dtype *roots, dtype *weights); +static int rys_root5(dtype x, dtype *roots, dtype *weights); +typedef int QuadratureFunction(int n, dtype x, dtype lower, dtype *roots, dtype *weights); +#ifndef HAVE_QUADMATH_H +#define CINTqrys_schmidt CINTlrys_schmidt +#define CINTqrys_laguerre CINTlrys_laguerre +#define CINTqrys_jacobi CINTlrys_jacobi +#endif + +int _CINT_polynomial_roots(dtype *roots, dtype *cs, int nroots){return 0;} + +static int segment_solve(int n, dtype x, dtype lower, dtype *u, dtype *w, + dtype breakpoint, QuadratureFunction fn1, QuadratureFunction fn2) +{ + int error; + if (x <= breakpoint) { + error = fn1(n, x, lower, u, w); + } else { + error = fn2(n, x, lower, u, w); + } + if (error) { + error = CINTqrys_schmidt(n, x, lower, u, w); + } + return error; +} + +void CINTrys_roots(int nroots, dtype x, dtype *u, dtype *w) +{ + if (x <= SMALLX_LIMIT) { + int off = nroots * (nroots - 1) / 2; + int i; + for (i = 0; i < nroots; i++) { + u[i] = POLY_SMALLX_R0[off+i] + POLY_SMALLX_R1[off+i] * x; + w[i] = POLY_SMALLX_W0[off+i] + POLY_SMALLX_W1[off+i] * x; + } + return; + } else if (x >= 35+nroots*5) { + int off = nroots * (nroots - 1) / 2; + int i; + dtype rt; + dtype t = sqrt(PIE4/x); + for (i = 0; i < nroots; i++) { + rt = POLY_LARGEX_RT[off+i]; + u[i] = rt / (x - rt); + w[i] = POLY_LARGEX_WW[off+i] * t; + } + return; + } + + int err; + switch (nroots) { + case 1: + err = rys_root1(x, u, w); + break; + case 2: + err = rys_root2(x, u, w); + break; + case 3: + err = rys_root3(x, u, w); + break; + /*case 4: + err = rys_root4(x, u, w); + break; + case 5: + err = rys_root5(x, u, w); + break; + case 6: case 7: + err = segment_solve(nroots, x, 0., u, w, 11, CINTrys_jacobi, CINTrys_schmidt); + break; + case 8: + err = segment_solve(nroots, x, 0., u, w, 11, CINTrys_jacobi, CINTlrys_schmidt); + break; + case 9: + err = segment_solve(nroots, x, 0., u, w, 10, CINTlrys_jacobi, CINTlrys_laguerre); + break; + case 10: case 11: + err = segment_solve(nroots, x, 0., u, w, 18, CINTlrys_jacobi, CINTlrys_laguerre); + break; + case 12: + err = segment_solve(nroots, x, 0., u, w, 22, CINTlrys_jacobi, CINTlrys_laguerre); + break; + default: + err = segment_solve(nroots, x, 0., u, w, 50, CINTqrys_jacobi, CINTqrys_laguerre); + */} + if (err) { + //fprintf(stderr, "rys_roots fails: nroots=%d x=%g\n", + // nroots, x); +#ifndef KEEP_GOING + exit(err); +#endif + } +} + + +static int segment_solve1(int n, dtype x, dtype lower, dtype *u, dtype *w, + dtype lower_bp1, dtype lower_bp2, dtype breakpoint, + QuadratureFunction fn1, QuadratureFunction fn2, QuadratureFunction fn3) +{ + int error; + if (lower < lower_bp1) { + if (x <= breakpoint) { + error = fn1(n, x, lower, u, w); + } else { + error = fn2(n, x, lower, u, w); + } + } else if (lower < lower_bp2) { + error = fn3(n, x, lower, u, w); + } else { + return 1; + } + if (error) { + error = CINTqrys_schmidt(n, x, lower, u, w); + } + return error; +} + +void CINTsr_rys_roots(int nroots, dtype x, dtype lower, dtype *u, dtype *w) +{ + int err = 1; + switch (nroots) { + case 1: + err = CINTrys_schmidt(nroots, x, lower, u, w); + break; + case 2: + if (lower < 0.99) { + err = CINTrys_schmidt(nroots, x, lower, u, w); + } else { + err = CINTqrys_jacobi(nroots, x, lower, u, w); + } + break; + case 3: +#ifdef WITH_POLYNOMIAL_FIT + if (lower < 0.6) { + err = CINTsr_rys_polyfits(nroots, x, lower, u, w); + if (err == 0) { + break;; + } + } +#endif + if (lower < 0.93) { + err = CINTrys_schmidt(nroots, x, lower, u, w); + } else if (lower < 0.97) { + err = segment_solve(nroots, x, lower, u, w, 10, CINTlrys_jacobi, CINTlrys_laguerre); + } else { + err = CINTqrys_jacobi(nroots, x, lower, u, w); + } + break; + case 4: +#ifdef WITH_POLYNOMIAL_FIT + if (lower < 0.6) { + err = CINTsr_rys_polyfits(nroots, x, lower, u, w); + if (err == 0) { + break;; + } + } +#endif + if (lower < 0.8) { + err = CINTrys_schmidt(nroots, x, lower, u, w); + } else if (lower < 0.9) { + err = segment_solve(nroots, x, lower, u, w, 10, CINTlrys_jacobi, CINTlrys_laguerre); + } else { + err = CINTqrys_jacobi(nroots, x, lower, u, w); + } + break; + case 5: +#ifdef WITH_POLYNOMIAL_FIT + if (lower < 0.6) { + err = CINTsr_rys_polyfits(nroots, x, lower, u, w); + if (err == 0) { + break;; + } + } +#endif + if (lower < 0.4) { + err = segment_solve(nroots, x, lower, u, w, 50, CINTrys_schmidt, CINTlrys_laguerre); + } else if (lower < 0.8) { + err = segment_solve(nroots, x, lower, u, w, 10, CINTlrys_jacobi, CINTlrys_laguerre); + } else { + err = CINTqrys_jacobi(nroots, x, lower, u, w); + } + break; + case 6: + if (lower < 0.25) { + err = segment_solve(nroots, x, lower, u, w, 60, CINTrys_schmidt, CINTlrys_laguerre); + } else if (lower < 0.8) { + err = segment_solve(nroots, x, lower, u, w, 10, CINTlrys_jacobi, CINTlrys_laguerre); + } else { + err = CINTqrys_jacobi(nroots, x, lower, u, w); + } + break; + case 7: + err = segment_solve1(nroots, x, lower, u, w, 0.5, 1., 60, CINTlrys_jacobi, CINTlrys_laguerre, CINTqrys_jacobi); + break; + case 8: case 9: case 10: + + err = segment_solve1(nroots, x, lower, u, w, 0.15, 1., 60, CINTqrys_jacobi, CINTqrys_laguerre, CINTqrys_jacobi); + break; + case 11: case 12: + err = segment_solve1(nroots, x, lower, u, w, 0.15, 1., 60, CINTqrys_jacobi, CINTqrys_laguerre, CINTqrys_jacobi); + break; + case 13: case 14: + err = segment_solve1(nroots, x, lower, u, w, 0.25, 1., 60, CINTqrys_jacobi, CINTqrys_laguerre, CINTqrys_jacobi); + break; + case 15: case 16: + err = segment_solve1(nroots, x, lower, u, w, 0.25, 0.75, 60, CINTqrys_jacobi, CINTqrys_laguerre, CINTqrys_jacobi); + break; + case 17: + segment_solve1(nroots, x, lower, u, w, 0.25, 0.65, 60, CINTqrys_jacobi, CINTqrys_laguerre, CINTqrys_jacobi); + break; + case 18: + segment_solve1(nroots, x, lower, u, w, 0.15, 0.65, 60, CINTqrys_jacobi, CINTqrys_laguerre, CINTqrys_jacobi); + break; + case 19: + err = segment_solve1(nroots, x, lower, u, w, 0.15, 0.55, 60, CINTqrys_jacobi, CINTqrys_laguerre, CINTqrys_jacobi); + break; + case 20: case 21: + err = segment_solve1(nroots, x, lower, u, w, 0.25, 0.45, 60, CINTqrys_jacobi, CINTqrys_laguerre, CINTqrys_jacobi); + break; + case 22: case 23: case 24: + err = segment_solve1(nroots, x, lower, u, w, 0.25, 0.35, 60, CINTqrys_jacobi, CINTqrys_laguerre, CINTqrys_jacobi); + break; + default: + //fprintf(stderr, "libcint SR-rys_roots does not support nroots=%d\n", nroots); +#ifndef KEEP_GOING + exit(1); +#endif + } + if (err) { + //fprintf(stderr, "sr_rys_roots fails: nroots=%d x=%.15g lower=%.15g\n", + // nroots, x, lower); +#ifndef KEEP_GOING + exit(err); +#endif + } +} + +static int rys_root1(dtype X, dtype *roots, dtype *weights) +{ + dtype Y, F1; + + if (X > 33.) { + weights[0] = sqrt(PIE4/X); + roots[0] = 0.5E+00/(X-0.5E+00); + return 0; + } else if (X < 3.e-7) { + weights[0] = 1.0E+00 -X/3.0E+00; + roots[0] = 0.5E+00 -X/5.0E+00; + return 0; + } + + dtype E = exp(-X); + if (X > 15.) { + Y = 1./X; + F1 = ((( 1.9623264149430E-01*Y-4.9695241464490E-01)*Y - + 6.0156581186481E-05)* E + sqrt(PIE4/X) - E)*Y; + F1 *= .5; + } else if (X > 10.) { + Y = 1./X; + F1 = ((((-1.8784686463512E-01*Y+2.2991849164985E-01)*Y - + 4.9893752514047E-01)*Y-2.1916512131607E-05)* E + + sqrt(PIE4/X) - E)*Y; + F1 *= .5; + } else if (X > 5.) { + Y = 1./X; + F1 = ((((((( 4.6897511375022E-01*Y-6.9955602298985E-01)*Y + + 5.3689283271887E-01)*Y-3.2883030418398E-01)*Y + + 2.4645596956002E-01)*Y-4.9984072848436E-01)*Y - + 3.1501078774085E-06)* E + sqrt(PIE4/X) - E)*Y; + F1 *= .5; + } else if (X > 3.){ + Y = X-4.0E+00; + F1 = ((((((((((-2.62453564772299E-11*Y+3.24031041623823E-10 )*Y- + 3.614965656163E-09)*Y+3.760256799971E-08)*Y- + 3.553558319675E-07)*Y+3.022556449731E-06)*Y- + 2.290098979647E-05)*Y+1.526537461148E-04)*Y- + 8.81947375894379E-04 )*Y+4.33207949514611E-03 )*Y- + 1.75257821619926E-02 )*Y+5.28406320615584E-02; + } else if (X > 1.) { + Y = X-2.0E+00; + F1 = ((((((((((-1.61702782425558E-10*Y+1.96215250865776E-09 )*Y- + 2.14234468198419E-08 )*Y+2.17216556336318E-07 )*Y- + 1.98850171329371E-06 )*Y+1.62429321438911E-05 )*Y- + 1.16740298039895E-04 )*Y+7.24888732052332E-04 )*Y- + 3.79490003707156E-03 )*Y+1.61723488664661E-02 )*Y- + 5.29428148329736E-02 )*Y+1.15702180856167E-01; + } else { + F1 = ((((((((-8.36313918003957E-08*X+1.21222603512827E-06 )*X- + 1.15662609053481E-05 )*X+9.25197374512647E-05 )*X- + 6.40994113129432E-04 )*X+3.78787044215009E-03 )*X- + 1.85185172458485E-02 )*X+7.14285713298222E-02 )*X- + 1.99999999997023E-01 )*X+3.33333333333318E-01; + } + + dtype WW1 = 2. * X * F1 + E; + weights[0] = WW1; + roots[0] = F1 / (WW1 - F1); + return 0; +} + +static int rys_root2(dtype X, dtype *roots, dtype *weights) +{ + + dtype R12, R22, W22; + dtype RT1, RT2, WW1, WW2; + dtype F1, E, Y; + + R12 = 2.75255128608411E-01; + R22 = 2.72474487139158E+00; + W22 = 9.17517095361369E-02; + + if (X < 3.e-7){ + RT1 = 1.30693606237085E-01 -2.90430236082028E-02 *X; + RT2 = 2.86930639376291E+00 -6.37623643058102E-01 *X; + WW1 = 6.52145154862545E-01 -1.22713621927067E-01 *X; + WW2 = 3.47854845137453E-01 -2.10619711404725E-01 *X; + } else if (X < 1.) { + F1 = ((((((((-8.36313918003957E-08*X+1.21222603512827E-06 )*X- + 1.15662609053481E-05 )*X+9.25197374512647E-05 )*X- + 6.40994113129432E-04 )*X+3.78787044215009E-03 )*X- + 1.85185172458485E-02 )*X+7.14285713298222E-02 )*X- + 1.99999999997023E-01 )*X+3.33333333333318E-01; + WW1 = (X+X)*F1+exp(-X); + RT1 = (((((((-2.35234358048491E-09*X+2.49173650389842E-08)*X- + 4.558315364581E-08)*X-2.447252174587E-06)*X+ + 4.743292959463E-05)*X-5.33184749432408E-04 )*X+ + 4.44654947116579E-03 )*X-2.90430236084697E-02 )*X+ + 1.30693606237085E-01; + RT2 = (((((((-2.47404902329170E-08*X+2.36809910635906E-07)*X+ + 1.835367736310E-06)*X-2.066168802076E-05)*X- + 1.345693393936E-04)*X-5.88154362858038E-05 )*X+ + 5.32735082098139E-02 )*X-6.37623643056745E-01 )*X+ + 2.86930639376289E+00; + WW2 = ((F1-WW1)*RT1+F1)*(1.0E+00+RT2)/(RT2-RT1); + WW1 = WW1-WW2; + } else if (X < 3.) { + Y = X-2.0E+00; + F1 = ((((((((((-1.61702782425558E-10*Y+1.96215250865776E-09 )*Y- + 2.14234468198419E-08 )*Y+2.17216556336318E-07 )*Y- + 1.98850171329371E-06 )*Y+1.62429321438911E-05 )*Y- + 1.16740298039895E-04 )*Y+7.24888732052332E-04 )*Y- + 3.79490003707156E-03 )*Y+1.61723488664661E-02 )*Y- + 5.29428148329736E-02 )*Y+1.15702180856167E-01; + WW1 = (X+X)*F1+exp(-X); + RT1 = (((((((((-6.36859636616415E-12*Y+8.47417064776270E-11)*Y- + 5.152207846962E-10)*Y-3.846389873308E-10)*Y+ + 8.472253388380E-08)*Y-1.85306035634293E-06 )*Y+ + 2.47191693238413E-05 )*Y-2.49018321709815E-04 )*Y+ + 2.19173220020161E-03 )*Y-1.63329339286794E-02 )*Y+ + 8.68085688285261E-02; + RT2 = ((((((((( 1.45331350488343E-10*Y+2.07111465297976E-09)*Y- + 1.878920917404E-08)*Y-1.725838516261E-07)*Y+ + 2.247389642339E-06)*Y+9.76783813082564E-06 )*Y- + 1.93160765581969E-04 )*Y-1.58064140671893E-03 )*Y+ + 4.85928174507904E-02 )*Y-4.30761584997596E-01 )*Y+ + 1.80400974537950E+00; + WW2 = ((F1-WW1)*RT1+F1)*(1.0E+00+RT2)/(RT2-RT1); + WW1 = WW1-WW2; + } else if (X < 5.){ + Y = X-4.0E+00; + F1 = ((((((((((-2.62453564772299E-11*Y+3.24031041623823E-10 )*Y- + 3.614965656163E-09)*Y+3.760256799971E-08)*Y- + 3.553558319675E-07)*Y+3.022556449731E-06)*Y- + 2.290098979647E-05)*Y+1.526537461148E-04)*Y- + 8.81947375894379E-04 )*Y+4.33207949514611E-03 )*Y- + 1.75257821619926E-02 )*Y+5.28406320615584E-02; + WW1 = (X+X)*F1+exp(-X); + RT1 = ((((((((-4.11560117487296E-12*Y+7.10910223886747E-11)*Y- + 1.73508862390291E-09 )*Y+5.93066856324744E-08 )*Y- + 9.76085576741771E-07 )*Y+1.08484384385679E-05 )*Y- + 1.12608004981982E-04 )*Y+1.16210907653515E-03 )*Y- + 9.89572595720351E-03 )*Y+6.12589701086408E-02; + RT2 = (((((((((-1.80555625241001E-10*Y+5.44072475994123E-10)*Y+ + 1.603498045240E-08)*Y-1.497986283037E-07)*Y- + 7.017002532106E-07)*Y+1.85882653064034E-05 )*Y- + 2.04685420150802E-05 )*Y-2.49327728643089E-03 )*Y+ + 3.56550690684281E-02 )*Y-2.60417417692375E-01 )*Y+ + 1.12155283108289E+00; + WW2 = ((F1-WW1)*RT1+F1)*(1.0E+00+RT2)/(RT2-RT1); + WW1 = WW1-WW2; + } else if (X < 10) { + E = exp(-X); + WW1 = (((((( 4.6897511375022E-01/X-6.9955602298985E-01)/X + + 5.3689283271887E-01)/X-3.2883030418398E-01)/X + + 2.4645596956002E-01)/X-4.9984072848436E-01)/X - + 3.1501078774085E-06)*E + sqrt(PIE4/X); + F1 = (WW1-E)/(X+X); + Y = X-7.5E+00; + RT1 = (((((((((((((-1.43632730148572E-16*Y+2.38198922570405E-16)* + Y+1.358319618800E-14)*Y-7.064522786879E-14)*Y- + 7.719300212748E-13)*Y+7.802544789997E-12)*Y+ + 6.628721099436E-11)*Y-1.775564159743E-09)*Y+ + 1.713828823990E-08)*Y-1.497500187053E-07)*Y+ + 2.283485114279E-06)*Y-3.76953869614706E-05 )*Y+ + 4.74791204651451E-04 )*Y-4.60448960876139E-03 )*Y+ + 3.72458587837249E-02; + RT2 = (((((((((((( 2.48791622798900E-14*Y-1.36113510175724E-13)*Y- + 2.224334349799E-12)*Y+4.190559455515E-11)*Y- + 2.222722579924E-10)*Y-2.624183464275E-09)*Y+ + 6.128153450169E-08)*Y-4.383376014528E-07)*Y- + 2.49952200232910E-06 )*Y+1.03236647888320E-04 )*Y- + 1.44614664924989E-03 )*Y+1.35094294917224E-02 )*Y- + 9.53478510453887E-02 )*Y+5.44765245686790E-01; + WW2 = ((F1-WW1)*RT1+F1)*(1.0E+00+RT2)/(RT2-RT1); + WW1 = WW1-WW2; + } else if (X < 15) { + E = exp(-X); + WW1 = (((-1.8784686463512E-01/X+2.2991849164985E-01)/X - + 4.9893752514047E-01)/X-2.1916512131607E-05)*E + + sqrt(PIE4/X); + F1 = (WW1-E)/(X+X); + RT1 = ((((-1.01041157064226E-05*X+1.19483054115173E-03)*X - + 6.73760231824074E-02)*X+1.25705571069895E+00)*X + + (((-8.57609422987199E+03/X+5.91005939591842E+03)/X - + 1.70807677109425E+03)/X+2.64536689959503E+02)/X - + 2.38570496490846E+01)*E + R12/(X-R12); + RT2 = ((( 3.39024225137123E-04*X-9.34976436343509E-02)*X - + 4.22216483306320E+00)*X + + (((-2.08457050986847E+03/X - + 1.04999071905664E+03)/X+3.39891508992661E+02)/X - + 1.56184800325063E+02)/X+8.00839033297501E+00)*E + R22/(X-R22); + WW2 = ((F1-WW1)*RT1+F1)*(1.0E+00+RT2)/(RT2-RT1); + WW1 = WW1-WW2; + } else if (X < 33) { + E = exp(-X); + WW1 = (( 1.9623264149430E-01/X-4.9695241464490E-01)/X - + 6.0156581186481E-05)*E + sqrt(PIE4/X); + F1 = (WW1-E)/(X+X); + RT1 = ((((-1.14906395546354E-06*X+1.76003409708332E-04)*X - + 1.71984023644904E-02)*X-1.37292644149838E-01)*X + + (-4.75742064274859E+01/X+9.21005186542857E+00)/X - + 2.31080873898939E-02)*E + R12/(X-R12); + RT2 = ((( 3.64921633404158E-04*X-9.71850973831558E-02)*X - + 4.02886174850252E+00)*X + + (-1.35831002139173E+02/X - + 8.66891724287962E+01)/X+2.98011277766958E+00)*E + R22/(X-R22); + WW2 = ((F1-WW1)*RT1+F1)*(1.0E+00+RT2)/(RT2-RT1); + WW1 = WW1-WW2; + } else if (X < 40) { + WW1 = sqrt(PIE4/X); + E = exp(-X); + RT1 = (-8.78947307498880E-01*X+1.09243702330261E+01)*E + R12/(X-R12); + RT2 = (-9.28903924275977E+00*X+8.10642367843811E+01)*E + R22/(X-R22); + WW2 = ( 4.46857389308400E+00*X-7.79250653461045E+01)*E + W22*WW1; + WW1 = WW1-WW2; + } else { + WW1 = sqrt(PIE4/X); + RT1 = R12/(X-R12); + RT2 = R22/(X-R22); + WW2 = W22*WW1; + WW1 = WW1-WW2; + } + roots[0] = RT1; + roots[1] = RT2; + weights[0] = WW1; + weights[1] = WW2; + return 0; +} + +static int rys_root3(dtype X, dtype *roots, dtype *weights) +{ + + dtype R13, R23, W23, R33, W33; + dtype RT1, RT2, RT3, WW1, WW2, WW3; + dtype F1, F2, E, T1, T2, T3, A1, A2, Y; + + R13 = 1.90163509193487E-01; + R23 = 1.78449274854325E+00; + W23 = 1.77231492083829E-01; + R33 = 5.52534374226326E+00; + W33 = 5.11156880411248E-03; + + if (X < 3.e-7){ + RT1 = 6.03769246832797E-02 -9.28875764357368E-03 *X; + RT2 = 7.76823355931043E-01 -1.19511285527878E-01 *X; + RT3 = 6.66279971938567E+00 -1.02504611068957E+00 *X; + WW1 = 4.67913934572691E-01 -5.64876917232519E-02 *X; + WW2 = 3.60761573048137E-01 -1.49077186455208E-01 *X; + WW3 = 1.71324492379169E-01 -1.27768455150979E-01 *X; + } else if (X < 1.) { + RT1 = ((((((-5.10186691538870E-10*X+2.40134415703450E-08)*X- + 5.01081057744427E-07 )*X+7.58291285499256E-06 )*X- + 9.55085533670919E-05 )*X+1.02893039315878E-03 )*X- + 9.28875764374337E-03 )*X+6.03769246832810E-02; + RT2 = ((((((-1.29646524960555E-08*X+7.74602292865683E-08)*X+ + 1.56022811158727E-06 )*X-1.58051990661661E-05 )*X- + 3.30447806384059E-04 )*X+9.74266885190267E-03 )*X- + 1.19511285526388E-01 )*X+7.76823355931033E-01; + RT3 = ((((((-9.28536484109606E-09*X-3.02786290067014E-07)*X- + 2.50734477064200E-06 )*X-7.32728109752881E-06 )*X+ + 2.44217481700129E-04 )*X+4.94758452357327E-02 )*X- + 1.02504611065774E+00 )*X+6.66279971938553E+00; + F2 = ((((((((-7.60911486098850E-08*X+1.09552870123182E-06 )*X- + 1.03463270693454E-05 )*X+8.16324851790106E-05 )*X- + 5.55526624875562E-04 )*X+3.20512054753924E-03 )*X- + 1.51515139838540E-02 )*X+5.55555554649585E-02 )*X- + 1.42857142854412E-01 )*X+1.99999999999986E-01; + E = exp(-X); + F1 = ((X+X)*F2+E)/3.0E+00; + WW1 = (X+X)*F1+E; + T1 = RT1/(RT1+1.0E+00); + T2 = RT2/(RT2+1.0E+00); + T3 = RT3/(RT3+1.0E+00); + A2 = F2-T1*F1; + A1 = F1-T1*WW1; + WW3 = (A2-T2*A1)/((T3-T2)*(T3-T1)); + WW2 = (T3*A1-A2)/((T3-T2)*(T2-T1)); + WW1 = WW1-WW2-WW3; + } else if (X < 3.) { + Y = X-2.0E+00; + RT1 = (((((((( 1.44687969563318E-12*Y+4.85300143926755E-12)*Y- + 6.55098264095516E-10 )*Y+1.56592951656828E-08 )*Y- + 2.60122498274734E-07 )*Y+3.86118485517386E-06 )*Y- + 5.13430986707889E-05 )*Y+6.03194524398109E-04 )*Y- + 6.11219349825090E-03 )*Y+4.52578254679079E-02; + RT2 = ((((((( 6.95964248788138E-10*Y-5.35281831445517E-09)*Y- + 6.745205954533E-08)*Y+1.502366784525E-06)*Y+ + 9.923326947376E-07)*Y-3.89147469249594E-04 )*Y+ + 7.51549330892401E-03 )*Y-8.48778120363400E-02 )*Y+ + 5.73928229597613E-01; + RT3 = ((((((((-2.81496588401439E-10*Y+3.61058041895031E-09)*Y+ + 4.53631789436255E-08 )*Y-1.40971837780847E-07 )*Y- + 6.05865557561067E-06 )*Y-5.15964042227127E-05 )*Y+ + 3.34761560498171E-05 )*Y+5.04871005319119E-02 )*Y- + 8.24708946991557E-01 )*Y+4.81234667357205E+00; + F2 = ((((((((((-1.48044231072140E-10*Y+1.78157031325097E-09 )*Y- + 1.92514145088973E-08 )*Y+1.92804632038796E-07 )*Y- + 1.73806555021045E-06 )*Y+1.39195169625425E-05 )*Y- + 9.74574633246452E-05 )*Y+5.83701488646511E-04 )*Y- + 2.89955494844975E-03 )*Y+1.13847001113810E-02 )*Y- + 3.23446977320647E-02 )*Y+5.29428148329709E-02; + E = exp(-X); + F1 = ((X+X)*F2+E)/3.0E+00; + WW1 = (X+X)*F1+E; + T1 = RT1/(RT1+1.0E+00); + T2 = RT2/(RT2+1.0E+00); + T3 = RT3/(RT3+1.0E+00); + A2 = F2-T1*F1; + A1 = F1-T1*WW1; + WW3 = (A2-T2*A1)/((T3-T2)*(T3-T1)); + WW2 = (T3*A1-A2)/((T3-T2)*(T2-T1)); + WW1 = WW1-WW2-WW3; + } else if (X < 5.){ + Y = X-4.0E+00; + RT1 = ((((((( 1.44265709189601E-11*Y-4.66622033006074E-10)*Y+ + 7.649155832025E-09)*Y-1.229940017368E-07)*Y+ + 2.026002142457E-06)*Y-2.87048671521677E-05 )*Y+ + 3.70326938096287E-04 )*Y-4.21006346373634E-03 )*Y+ + 3.50898470729044E-02; + RT2 = ((((((((-2.65526039155651E-11*Y+1.97549041402552E-10)*Y+ + 2.15971131403034E-09 )*Y-7.95045680685193E-08 )*Y+ + 5.15021914287057E-07 )*Y+1.11788717230514E-05 )*Y- + 3.33739312603632E-04 )*Y+5.30601428208358E-03 )*Y- + 5.93483267268959E-02 )*Y+4.31180523260239E-01; + RT3 = ((((((((-3.92833750584041E-10*Y-4.16423229782280E-09)*Y+ + 4.42413039572867E-08 )*Y+6.40574545989551E-07 )*Y- + 3.05512456576552E-06 )*Y-1.05296443527943E-04 )*Y- + 6.14120969315617E-04 )*Y+4.89665802767005E-02 )*Y- + 6.24498381002855E-01 )*Y+3.36412312243724E+00; + F2 = ((((((((((-2.36788772599074E-11*Y+2.89147476459092E-10 )*Y- + 3.18111322308846E-09 )*Y+3.25336816562485E-08 )*Y- + 3.00873821471489E-07 )*Y+2.48749160874431E-06 )*Y- + 1.81353179793672E-05 )*Y+1.14504948737066E-04 )*Y- + 6.10614987696677E-04 )*Y+2.64584212770942E-03 )*Y- + 8.66415899015349E-03 )*Y+1.75257821619922E-02; + E = exp(-X); + F1 = ((X+X)*F2+E)/3.0E+00; + WW1 = (X+X)*F1+E; + T1 = RT1/(RT1+1.0E+00); + T2 = RT2/(RT2+1.0E+00); + T3 = RT3/(RT3+1.0E+00); + A2 = F2-T1*F1; + A1 = F1-T1*WW1; + WW3 = (A2-T2*A1)/((T3-T2)*(T3-T1)); + WW2 = (T3*A1-A2)/((T3-T2)*(T2-T1)); + WW1 = WW1-WW2-WW3; + } else if (X < 10) { + E = exp(-X); + WW1 = (((((( 4.6897511375022E-01/X-6.9955602298985E-01)/X + + 5.3689283271887E-01)/X-3.2883030418398E-01)/X + + 2.4645596956002E-01)/X-4.9984072848436E-01)/X - + 3.1501078774085E-06)*E + sqrt(PIE4/X); + F1 = (WW1-E)/(X+X); + F2 = (F1+F1+F1-E)/(X+X); + Y = X-7.5E+00; + RT1 = ((((((((((( 5.74429401360115E-16*Y+7.11884203790984E-16)*Y- + 6.736701449826E-14)*Y-6.264613873998E-13)*Y+ + 1.315418927040E-11)*Y-4.23879635610964E-11 )*Y+ + 1.39032379769474E-09 )*Y-4.65449552856856E-08 )*Y+ + 7.34609900170759E-07 )*Y-1.08656008854077E-05 )*Y+ + 1.77930381549953E-04 )*Y-2.39864911618015E-03 )*Y+ + 2.39112249488821E-02; + RT2 = ((((((((((( 1.13464096209120E-14*Y+6.99375313934242E-15)*Y- + 8.595618132088E-13)*Y-5.293620408757E-12)*Y- + 2.492175211635E-11)*Y+2.73681574882729E-09 )*Y- + 1.06656985608482E-08 )*Y-4.40252529648056E-07 )*Y+ + 9.68100917793911E-06 )*Y-1.68211091755327E-04 )*Y+ + 2.69443611274173E-03 )*Y-3.23845035189063E-02 )*Y+ + 2.75969447451882E-01; + RT3 = (((((((((((( 6.66339416996191E-15*Y+1.84955640200794E-13)*Y- + 1.985141104444E-12)*Y-2.309293727603E-11)*Y+ + 3.917984522103E-10)*Y+1.663165279876E-09)*Y- + 6.205591993923E-08)*Y+8.769581622041E-09)*Y+ + 8.97224398620038E-06 )*Y-3.14232666170796E-05 )*Y- + 1.83917335649633E-03 )*Y+3.51246831672571E-02 )*Y- + 3.22335051270860E-01 )*Y+1.73582831755430E+00; + T1 = RT1/(RT1+1.0E+00); + T2 = RT2/(RT2+1.0E+00); + T3 = RT3/(RT3+1.0E+00); + A2 = F2-T1*F1; + A1 = F1-T1*WW1; + WW3 = (A2-T2*A1)/((T3-T2)*(T3-T1)); + WW2 = (T3*A1-A2)/((T3-T2)*(T2-T1)); + WW1 = WW1-WW2-WW3; + } else if (X < 15) { + E = exp(-X); + WW1 = (((-1.8784686463512E-01/X+2.2991849164985E-01)/X - + 4.9893752514047E-01)/X-2.1916512131607E-05)*E + + sqrt(PIE4/X); + F1 = (WW1-E)/(X+X); + F2 = (F1+F1+F1-E)/(X+X); + Y = X-12.5E+00; + RT1 = ((((((((((( 4.42133001283090E-16*Y-2.77189767070441E-15)*Y- + 4.084026087887E-14)*Y+5.379885121517E-13)*Y+ + 1.882093066702E-12)*Y-8.67286219861085E-11 )*Y+ + 7.11372337079797E-10 )*Y-3.55578027040563E-09 )*Y+ + 1.29454702851936E-07 )*Y-4.14222202791434E-06 )*Y+ + 8.04427643593792E-05 )*Y-1.18587782909876E-03 )*Y+ + 1.53435577063174E-02; + RT2 = ((((((((((( 6.85146742119357E-15*Y-1.08257654410279E-14)*Y- + 8.579165965128E-13)*Y+6.642452485783E-12)*Y+ + 4.798806828724E-11)*Y-1.13413908163831E-09 )*Y+ + 7.08558457182751E-09 )*Y-5.59678576054633E-08 )*Y+ + 2.51020389884249E-06 )*Y-6.63678914608681E-05 )*Y+ + 1.11888323089714E-03 )*Y-1.45361636398178E-02 )*Y+ + 1.65077877454402E-01; + RT3 = (((((((((((( 3.20622388697743E-15*Y-2.73458804864628E-14)*Y- + 3.157134329361E-13)*Y+8.654129268056E-12)*Y- + 5.625235879301E-11)*Y-7.718080513708E-10)*Y+ + 2.064664199164E-08)*Y-1.567725007761E-07)*Y- + 1.57938204115055E-06 )*Y+6.27436306915967E-05 )*Y- + 1.01308723606946E-03 )*Y+1.13901881430697E-02 )*Y- + 1.01449652899450E-01 )*Y+7.77203937334739E-01; + T1 = RT1/(RT1+1.0E+00); + T2 = RT2/(RT2+1.0E+00); + T3 = RT3/(RT3+1.0E+00); + A2 = F2-T1*F1; + A1 = F1-T1*WW1; + WW3 = (A2-T2*A1)/((T3-T2)*(T3-T1)); + WW2 = (T3*A1-A2)/((T3-T2)*(T2-T1)); + WW1 = WW1-WW2-WW3; + } else if (X < 33) { + E = exp(-X); + WW1 = (( 1.9623264149430E-01/X-4.9695241464490E-01)/X - + 6.0156581186481E-05)*E + sqrt(PIE4/X); + F1 = (WW1-E)/(X+X); + F2 = (F1+F1+F1-E)/(X+X); + if (X < 20) { + RT1 = ((((((-2.43270989903742E-06*X+3.57901398988359E-04)*X - + 2.34112415981143E-02)*X+7.81425144913975E-01)*X - + 1.73209218219175E+01)*X+2.43517435690398E+02)*X + + (-1.97611541576986E+04/X+9.82441363463929E+03)/X - + 2.07970687843258E+03)*E + R13/(X-R13); + RT2 = (((((-2.62627010965435E-04*X+3.49187925428138E-02)*X - + 3.09337618731880E+00)*X+1.07037141010778E+02)*X - + 2.36659637247087E+03)*X + + ((-2.91669113681020E+06/X + + 1.41129505262758E+06)/X-2.91532335433779E+05)/X + + 3.35202872835409E+04)*E + R23/(X-R23); + RT3 = ((((( 9.31856404738601E-05*X-2.87029400759565E-02)*X - + 7.83503697918455E-01)*X-1.84338896480695E+01)*X + + 4.04996712650414E+02)*X + + (-1.89829509315154E+05/X + + 5.11498390849158E+04)/X-6.88145821789955E+03)*E + + R33/(X-R33); + } else { + RT1 = ((((-4.97561537069643E-04*X-5.00929599665316E-02)*X + + 1.31099142238996E+00)*X-1.88336409225481E+01)*X - + 6.60344754467191E+02 /X+1.64931462413877E+02)*E + + R13/(X-R13); + RT2 = ((((-4.48218898474906E-03*X-5.17373211334924E-01)*X + + 1.13691058739678E+01)*X-1.65426392885291E+02)*X - + 6.30909125686731E+03 /X+1.52231757709236E+03)*E + + R23/(X-R23); + RT3 = ((((-1.38368602394293E-02*X-1.77293428863008E+00)*X + + 1.73639054044562E+01)*X-3.57615122086961E+02)*X - + 1.45734701095912E+04 /X+2.69831813951849E+03)*E + + R33/(X-R33); + } + T1 = RT1/(RT1+1.0E+00); + T2 = RT2/(RT2+1.0E+00); + T3 = RT3/(RT3+1.0E+00); + A2 = F2-T1*F1; + A1 = F1-T1*WW1; + WW3 = (A2-T2*A1)/((T3-T2)*(T3-T1)); + WW2 = (T3*A1-A2)/((T3-T2)*(T2-T1)); + WW1 = WW1-WW2-WW3; + } else if (X < 47) { + WW1 = sqrt(PIE4/X); + E = exp(-X); + RT1 = ((-7.39058467995275E+00*X+3.21318352526305E+02)*X - + 3.99433696473658E+03)*E + R13/(X-R13); + RT2 = ((-7.38726243906513E+01*X+3.13569966333873E+03)*X - + 3.86862867311321E+04)*E + R23/(X-R23); + RT3 = ((-2.63750565461336E+02*X+1.04412168692352E+04)*X - + 1.28094577915394E+05)*E + R33/(X-R33); + WW3 = ((( 1.52258947224714E-01*X-8.30661900042651E+00)*X + + 1.92977367967984E+02)*X-1.67787926005344E+03)*E + + W33*WW1; + WW2 = (( 6.15072615497811E+01*X-2.91980647450269E+03)*X + + 3.80794303087338E+04)*E + W23*WW1; + WW1 = WW1-WW2-WW3; + } else { + WW1 = sqrt(PIE4/X); + RT1 = R13/(X-R13); + RT2 = R23/(X-R23); + RT3 = R33/(X-R33); + WW2 = W23*WW1; + WW3 = W33*WW1; + WW1 = WW1-WW2-WW3; + } + roots[0] = RT1; + roots[1] = RT2; + roots[2] = RT3; + weights[0] = WW1; + weights[1] = WW2; + weights[2] = WW3; + return 0; +} + +static int rys_root4(dtype X, dtype *roots, dtype *weights) +{ + dtype R14, R24, W24, R34, W34, R44, W44; + dtype RT1, RT2, RT3, RT4, WW1, WW2, WW3, WW4; + dtype Y, E; + + R14 = 1.45303521503316E-01; + R24 = 1.33909728812636E+00; + W24 = 2.34479815323517E-01; + R34 = 3.92696350135829E+00; + W34 = 1.92704402415764E-02; + R44 = 8.58863568901199E+00; + W44 = 2.25229076750736E-04; + + if (X <= 3.0E-7) { + RT1 = 3.48198973061471E-02 -4.09645850660395E-03 *X; + RT2 = 3.81567185080042E-01 -4.48902570656719E-02 *X; + RT3 = 1.73730726945891E+00 -2.04389090547327E-01 *X; + RT4 = 1.18463056481549E+01 -1.39368301742312E+00 *X; + WW1 = 3.62683783378362E-01 -3.13844305713928E-02 *X; + WW2 = 3.13706645877886E-01 -8.98046242557724E-02 *X; + WW3 = 2.22381034453372E-01 -1.29314370958973E-01 *X; + WW4 = 1.01228536290376E-01 -8.28299075414321E-02 *X; + } else if (X <= 1.0) { + RT1 = ((((((-1.95309614628539E-10*X+5.19765728707592E-09)*X- + 1.01756452250573E-07 )*X+1.72365935872131E-06 )*X- + 2.61203523522184E-05 )*X+3.52921308769880E-04 )*X- + 4.09645850658433E-03 )*X+3.48198973061469E-02; + RT2 = (((((-1.89554881382342E-08*X+3.07583114342365E-07)*X+ + 1.270981734393E-06)*X-1.417298563884E-04)*X+ + 3.226979163176E-03)*X-4.48902570678178E-02 )*X+ + 3.81567185080039E-01; + RT3 = (((((( 1.77280535300416E-09*X+3.36524958870615E-08)*X- + 2.58341529013893E-07 )*X-1.13644895662320E-05 )*X- + 7.91549618884063E-05 )*X+1.03825827346828E-02 )*X- + 2.04389090525137E-01 )*X+1.73730726945889E+00; + RT4 = (((((-5.61188882415248E-08*X-2.49480733072460E-07)*X+ + 3.428685057114E-06)*X+1.679007454539E-04)*X+ + 4.722855585715E-02)*X-1.39368301737828E+00 )*X+ + 1.18463056481543E+01; + WW1 = ((((((-1.14649303201279E-08*X+1.88015570196787E-07)*X- + 2.33305875372323E-06 )*X+2.68880044371597E-05 )*X- + 2.94268428977387E-04 )*X+3.06548909776613E-03 )*X- + 3.13844305680096E-02 )*X+3.62683783378335E-01; + WW2 = ((((((((-4.11720483772634E-09*X+6.54963481852134E-08)*X- + 7.20045285129626E-07 )*X+6.93779646721723E-06 )*X- + 6.05367572016373E-05 )*X+4.74241566251899E-04 )*X- + 3.26956188125316E-03 )*X+1.91883866626681E-02 )*X- + 8.98046242565811E-02 )*X+3.13706645877886E-01; + WW3 = ((((((((-3.41688436990215E-08*X+5.07238960340773E-07)*X- + 5.01675628408220E-06 )*X+4.20363420922845E-05 )*X- + 3.08040221166823E-04 )*X+1.94431864731239E-03 )*X- + 1.02477820460278E-02 )*X+4.28670143840073E-02 )*X- + 1.29314370962569E-01 )*X+2.22381034453369E-01; + WW4 = ((((((((( 4.99660550769508E-09*X-7.94585963310120E-08)*X+ + 8.359072409485E-07)*X-7.422369210610E-06)*X+ + 5.763374308160E-05)*X-3.86645606718233E-04 )*X+ + 2.18417516259781E-03 )*X-9.99791027771119E-03 )*X+ + 3.48791097377370E-02 )*X-8.28299075413889E-02 )*X+ + 1.01228536290376E-01; + } else if (X <= 5) { + Y = X-3.0E+00; + RT1 = (((((((((-1.48570633747284E-15*Y-1.33273068108777E-13)*Y+ + 4.068543696670E-12)*Y-9.163164161821E-11)*Y+ + 2.046819017845E-09)*Y-4.03076426299031E-08 )*Y+ + 7.29407420660149E-07 )*Y-1.23118059980833E-05 )*Y+ + 1.88796581246938E-04 )*Y-2.53262912046853E-03 )*Y+ + 2.51198234505021E-02; + RT2 = ((((((((( 1.35830583483312E-13*Y-2.29772605964836E-12)*Y- + 3.821500128045E-12)*Y+6.844424214735E-10)*Y- + 1.048063352259E-08)*Y+1.50083186233363E-08 )*Y+ + 3.48848942324454E-06 )*Y-1.08694174399193E-04 )*Y+ + 2.08048885251999E-03 )*Y-2.91205805373793E-02 )*Y+ + 2.72276489515713E-01; + RT3 = ((((((((( 5.02799392850289E-13*Y+1.07461812944084E-11)*Y- + 1.482277886411E-10)*Y-2.153585661215E-09)*Y+ + 3.654087802817E-08)*Y+5.15929575830120E-07 )*Y- + 9.52388379435709E-06 )*Y-2.16552440036426E-04 )*Y+ + 9.03551469568320E-03 )*Y-1.45505469175613E-01 )*Y+ + 1.21449092319186E+00; + RT4 = (((((((((-1.08510370291979E-12*Y+6.41492397277798E-11)*Y+ + 7.542387436125E-10)*Y-2.213111836647E-09)*Y- + 1.448228963549E-07)*Y-1.95670833237101E-06 )*Y- + 1.07481314670844E-05 )*Y+1.49335941252765E-04 )*Y+ + 4.87791531990593E-02 )*Y-1.10559909038653E+00 )*Y+ + 8.09502028611780E+00; + WW1 = ((((((((((-4.65801912689961E-14*Y+7.58669507106800E-13)*Y- + 1.186387548048E-11)*Y+1.862334710665E-10)*Y- + 2.799399389539E-09)*Y+4.148972684255E-08)*Y- + 5.933568079600E-07)*Y+8.168349266115E-06)*Y- + 1.08989176177409E-04 )*Y+1.41357961729531E-03 )*Y- + 1.87588361833659E-02 )*Y+2.89898651436026E-01; + WW2 = ((((((((((((-1.46345073267549E-14*Y+2.25644205432182E-13)*Y- + 3.116258693847E-12)*Y+4.321908756610E-11)*Y- + 5.673270062669E-10)*Y+7.006295962960E-09)*Y- + 8.120186517000E-08)*Y+8.775294645770E-07)*Y- + 8.77829235749024E-06 )*Y+8.04372147732379E-05 )*Y- + 6.64149238804153E-04 )*Y+4.81181506827225E-03 )*Y- + 2.88982669486183E-02 )*Y+1.56247249979288E-01; + WW3 = ((((((((((((( 9.06812118895365E-15*Y-1.40541322766087E-13)* + Y+1.919270015269E-12)*Y-2.605135739010E-11)*Y+ + 3.299685839012E-10)*Y-3.86354139348735E-09 )*Y+ + 4.16265847927498E-08 )*Y-4.09462835471470E-07 )*Y+ + 3.64018881086111E-06 )*Y-2.88665153269386E-05 )*Y+ + 2.00515819789028E-04 )*Y-1.18791896897934E-03 )*Y+ + 5.75223633388589E-03 )*Y-2.09400418772687E-02 )*Y+ + 4.85368861938873E-02; + WW4 = ((((((((((((((-9.74835552342257E-16*Y+1.57857099317175E-14)* + Y-2.249993780112E-13)*Y+3.173422008953E-12)*Y- + 4.161159459680E-11)*Y+5.021343560166E-10)*Y- + 5.545047534808E-09)*Y+5.554146993491E-08)*Y- + 4.99048696190133E-07 )*Y+3.96650392371311E-06 )*Y- + 2.73816413291214E-05 )*Y+1.60106988333186E-04 )*Y- + 7.64560567879592E-04 )*Y+2.81330044426892E-03 )*Y- + 7.16227030134947E-03 )*Y+9.66077262223353E-03; + } else if (X <= 10.0) { + Y = X-7.5E+00; + RT1 = ((((((((( 4.64217329776215E-15*Y-6.27892383644164E-15)*Y+ + 3.462236347446E-13)*Y-2.927229355350E-11)*Y+ + 5.090355371676E-10)*Y-9.97272656345253E-09 )*Y+ + 2.37835295639281E-07 )*Y-4.60301761310921E-06 )*Y+ + 8.42824204233222E-05 )*Y-1.37983082233081E-03 )*Y+ + 1.66630865869375E-02; + RT2 = ((((((((( 2.93981127919047E-14*Y+8.47635639065744E-13)*Y- + 1.446314544774E-11)*Y-6.149155555753E-12)*Y+ + 8.484275604612E-10)*Y-6.10898827887652E-08 )*Y+ + 2.39156093611106E-06 )*Y-5.35837089462592E-05 )*Y+ + 1.00967602595557E-03 )*Y-1.57769317127372E-02 )*Y+ + 1.74853819464285E-01; + RT3 = (((((((((( 2.93523563363000E-14*Y-6.40041776667020E-14)*Y- + 2.695740446312E-12)*Y+1.027082960169E-10)*Y- + 5.822038656780E-10)*Y-3.159991002539E-08)*Y+ + 4.327249251331E-07)*Y+4.856768455119E-06)*Y- + 2.54617989427762E-04 )*Y+5.54843378106589E-03 )*Y- + 7.95013029486684E-02 )*Y+7.20206142703162E-01; + RT4 = (((((((((((-1.62212382394553E-14*Y+7.68943641360593E-13)*Y+ + 5.764015756615E-12)*Y-1.380635298784E-10)*Y- + 1.476849808675E-09)*Y+1.84347052385605E-08 )*Y+ + 3.34382940759405E-07 )*Y-1.39428366421645E-06 )*Y- + 7.50249313713996E-05 )*Y-6.26495899187507E-04 )*Y+ + 4.69716410901162E-02 )*Y-6.66871297428209E-01 )*Y+ + 4.11207530217806E+00; + WW1 = ((((((((((-1.65995045235997E-15*Y+6.91838935879598E-14)*Y- + 9.131223418888E-13)*Y+1.403341829454E-11)*Y- + 3.672235069444E-10)*Y+6.366962546990E-09)*Y- + 1.039220021671E-07)*Y+1.959098751715E-06)*Y- + 3.33474893152939E-05 )*Y+5.72164211151013E-04 )*Y- + 1.05583210553392E-02 )*Y+2.26696066029591E-01; + WW2 = ((((((((((((-3.57248951192047E-16*Y+6.25708409149331E-15)*Y- + 9.657033089714E-14)*Y+1.507864898748E-12)*Y- + 2.332522256110E-11)*Y+3.428545616603E-10)*Y- + 4.698730937661E-09)*Y+6.219977635130E-08)*Y- + 7.83008889613661E-07 )*Y+9.08621687041567E-06 )*Y- + 9.86368311253873E-05 )*Y+9.69632496710088E-04 )*Y- + 8.14594214284187E-03 )*Y+8.50218447733457E-02; + WW3 = ((((((((((((( 1.64742458534277E-16*Y-2.68512265928410E-15)* + Y+3.788890667676E-14)*Y-5.508918529823E-13)*Y+ + 7.555896810069E-12)*Y-9.69039768312637E-11 )*Y+ + 1.16034263529672E-09 )*Y-1.28771698573873E-08 )*Y+ + 1.31949431805798E-07 )*Y-1.23673915616005E-06 )*Y+ + 1.04189803544936E-05 )*Y-7.79566003744742E-05 )*Y+ + 5.03162624754434E-04 )*Y-2.55138844587555E-03 )*Y+ + 1.13250730954014E-02; + WW4 = ((((((((((((((-1.55714130075679E-17*Y+2.57193722698891E-16)* + Y-3.626606654097E-15)*Y+5.234734676175E-14)*Y- + 7.067105402134E-13)*Y+8.793512664890E-12)*Y- + 1.006088923498E-10)*Y+1.050565098393E-09)*Y- + 9.91517881772662E-09 )*Y+8.35835975882941E-08 )*Y- + 6.19785782240693E-07 )*Y+3.95841149373135E-06 )*Y- + 2.11366761402403E-05 )*Y+9.00474771229507E-05 )*Y- + 2.78777909813289E-04 )*Y+5.26543779837487E-04; + } else if (X <= 15) { + Y = X-12.5E+00; + RT1 = ((((((((((( 4.94869622744119E-17*Y+8.03568805739160E-16)*Y- + 5.599125915431E-15)*Y-1.378685560217E-13)*Y+ + 7.006511663249E-13)*Y+1.30391406991118E-11 )*Y+ + 8.06987313467541E-11 )*Y-5.20644072732933E-09 )*Y+ + 7.72794187755457E-08 )*Y-1.61512612564194E-06 )*Y+ + 4.15083811185831E-05 )*Y-7.87855975560199E-04 )*Y+ + 1.14189319050009E-02; + RT2 = ((((((((((( 4.89224285522336E-16*Y+1.06390248099712E-14)*Y- + 5.446260182933E-14)*Y-1.613630106295E-12)*Y+ + 3.910179118937E-12)*Y+1.90712434258806E-10 )*Y+ + 8.78470199094761E-10 )*Y-5.97332993206797E-08 )*Y+ + 9.25750831481589E-07 )*Y-2.02362185197088E-05 )*Y+ + 4.92341968336776E-04 )*Y-8.68438439874703E-03 )*Y+ + 1.15825965127958E-01; + RT3 = (((((((((( 6.12419396208408E-14*Y+1.12328861406073E-13)*Y- + 9.051094103059E-12)*Y-4.781797525341E-11)*Y+ + 1.660828868694E-09)*Y+4.499058798868E-10)*Y- + 2.519549641933E-07)*Y+4.977444040180E-06)*Y- + 1.25858350034589E-04 )*Y+2.70279176970044E-03 )*Y- + 3.99327850801083E-02 )*Y+4.33467200855434E-01; + RT4 = ((((((((((( 4.63414725924048E-14*Y-4.72757262693062E-14)*Y- + 1.001926833832E-11)*Y+6.074107718414E-11)*Y+ + 1.576976911942E-09)*Y-2.01186401974027E-08 )*Y- + 1.84530195217118E-07 )*Y+5.02333087806827E-06 )*Y+ + 9.66961790843006E-06 )*Y-1.58522208889528E-03 )*Y+ + 2.80539673938339E-02 )*Y-2.78953904330072E-01 )*Y+ + 1.82835655238235E+00; + WW4 = ((((((((((((( 2.90401781000996E-18*Y-4.63389683098251E-17)* + Y+6.274018198326E-16)*Y-8.936002188168E-15)*Y+ + 1.194719074934E-13)*Y-1.45501321259466E-12 )*Y+ + 1.64090830181013E-11 )*Y-1.71987745310181E-10 )*Y+ + 1.63738403295718E-09 )*Y-1.39237504892842E-08 )*Y+ + 1.06527318142151E-07 )*Y-7.27634957230524E-07 )*Y+ + 4.12159381310339E-06 )*Y-1.74648169719173E-05 )*Y+ + 8.50290130067818E-05; + WW3 = ((((((((((((-4.19569145459480E-17*Y+5.94344180261644E-16)*Y- + 1.148797566469E-14)*Y+1.881303962576E-13)*Y- + 2.413554618391E-12)*Y+3.372127423047E-11)*Y- + 4.933988617784E-10)*Y+6.116545396281E-09)*Y- + 6.69965691739299E-08 )*Y+7.52380085447161E-07 )*Y- + 8.08708393262321E-06 )*Y+6.88603417296672E-05 )*Y- + 4.67067112993427E-04 )*Y+5.42313365864597E-03; + WW2 = ((((((((((-6.22272689880615E-15*Y+1.04126809657554E-13)*Y- + 6.842418230913E-13)*Y+1.576841731919E-11)*Y- + 4.203948834175E-10)*Y+6.287255934781E-09)*Y- + 8.307159819228E-08)*Y+1.356478091922E-06)*Y- + 2.08065576105639E-05 )*Y+2.52396730332340E-04 )*Y- + 2.94484050194539E-03 )*Y+6.01396183129168E-02; + WW1 = (((-1.8784686463512E-01/X+2.2991849164985E-01)/X - + 4.9893752514047E-01)/X-2.1916512131607E-05)*exp(-X) + + sqrt(PIE4/X)-WW4-WW3-WW2; + } else if (X <= 20) { + WW1 = sqrt(PIE4/X); + Y = X-17.5E+00; + RT1 = ((((((((((( 4.36701759531398E-17*Y-1.12860600219889E-16)*Y- + 6.149849164164E-15)*Y+5.820231579541E-14)*Y+ + 4.396602872143E-13)*Y-1.24330365320172E-11 )*Y+ + 6.71083474044549E-11 )*Y+2.43865205376067E-10 )*Y+ + 1.67559587099969E-08 )*Y-9.32738632357572E-07 )*Y+ + 2.39030487004977E-05 )*Y-4.68648206591515E-04 )*Y+ + 8.34977776583956E-03; + RT2 = ((((((((((( 4.98913142288158E-16*Y-2.60732537093612E-16)*Y- + 7.775156445127E-14)*Y+5.766105220086E-13)*Y+ + 6.432696729600E-12)*Y-1.39571683725792E-10 )*Y+ + 5.95451479522191E-10 )*Y+2.42471442836205E-09 )*Y+ + 2.47485710143120E-07 )*Y-1.14710398652091E-05 )*Y+ + 2.71252453754519E-04 )*Y-4.96812745851408E-03 )*Y+ + 8.26020602026780E-02; + RT3 = ((((((((((( 1.91498302509009E-15*Y+1.48840394311115E-14)*Y- + 4.316925145767E-13)*Y+1.186495793471E-12)*Y+ + 4.615806713055E-11)*Y-5.54336148667141E-10 )*Y+ + 3.48789978951367E-10 )*Y-2.79188977451042E-09 )*Y+ + 2.09563208958551E-06 )*Y-6.76512715080324E-05 )*Y+ + 1.32129867629062E-03 )*Y-2.05062147771513E-02 )*Y+ + 2.88068671894324E-01; + RT4 = (((((((((((-5.43697691672942E-15*Y-1.12483395714468E-13)*Y+ + 2.826607936174E-12)*Y-1.266734493280E-11)*Y- + 4.258722866437E-10)*Y+9.45486578503261E-09 )*Y- + 5.86635622821309E-08 )*Y-1.28835028104639E-06 )*Y+ + 4.41413815691885E-05 )*Y-7.61738385590776E-04 )*Y+ + 9.66090902985550E-03 )*Y-1.01410568057649E-01 )*Y+ + 9.54714798156712E-01; + WW4 = ((((((((((((-7.56882223582704E-19*Y+7.53541779268175E-18)*Y- + 1.157318032236E-16)*Y+2.411195002314E-15)*Y- + 3.601794386996E-14)*Y+4.082150659615E-13)*Y- + 4.289542980767E-12)*Y+5.086829642731E-11)*Y- + 6.35435561050807E-10 )*Y+6.82309323251123E-09 )*Y- + 5.63374555753167E-08 )*Y+3.57005361100431E-07 )*Y- + 2.40050045173721E-06 )*Y+4.94171300536397E-05; + WW3 = (((((((((((-5.54451040921657E-17*Y+2.68748367250999E-16)*Y+ + 1.349020069254E-14)*Y-2.507452792892E-13)*Y+ + 1.944339743818E-12)*Y-1.29816917658823E-11 )*Y+ + 3.49977768819641E-10 )*Y-8.67270669346398E-09 )*Y+ + 1.31381116840118E-07 )*Y-1.36790720600822E-06 )*Y+ + 1.19210697673160E-05 )*Y-1.42181943986587E-04 )*Y+ + 4.12615396191829E-03; + WW2 = (((((((((((-1.86506057729700E-16*Y+1.16661114435809E-15)*Y+ + 2.563712856363E-14)*Y-4.498350984631E-13)*Y+ + 1.765194089338E-12)*Y+9.04483676345625E-12 )*Y+ + 4.98930345609785E-10 )*Y-2.11964170928181E-08 )*Y+ + 3.98295476005614E-07 )*Y-5.49390160829409E-06 )*Y+ + 7.74065155353262E-05 )*Y-1.48201933009105E-03 )*Y+ + 4.97836392625268E-02; + WW1 = (( 1.9623264149430E-01/X-4.9695241464490E-01)/X - + 6.0156581186481E-05)*exp(-X)+WW1-WW2-WW3-WW4; + } else if (X <= 35) { + WW1 = sqrt(PIE4/X); + E = exp(-X); + RT1 = ((((((-4.45711399441838E-05*X+1.27267770241379E-03)*X - + 2.36954961381262E-01)*X+1.54330657903756E+01)*X - + 5.22799159267808E+02)*X+1.05951216669313E+04)*X + + (-2.51177235556236E+06/X+8.72975373557709E+05)/X - + 1.29194382386499E+05)*E + R14/(X-R14); + RT2 = (((((-7.85617372254488E-02*X+6.35653573484868E+00)*X - + 3.38296938763990E+02)*X+1.25120495802096E+04)*X - + 3.16847570511637E+05)*X + + ((-1.02427466127427E+09/X + + 3.70104713293016E+08)/X-5.87119005093822E+07)/X + + 5.38614211391604E+06)*E + R24/(X-R24); + RT3 = (((((-2.37900485051067E-01*X+1.84122184400896E+01)*X - + 1.00200731304146E+03)*X+3.75151841595736E+04)*X - + 9.50626663390130E+05)*X + + ((-2.88139014651985E+09/X + + 1.06625915044526E+09)/X-1.72465289687396E+08)/X + + 1.60419390230055E+07)*E + R34/(X-R34); + RT4 = ((((((-6.00691586407385E-04*X-3.64479545338439E-01)*X + + 1.57496131755179E+01)*X-6.54944248734901E+02)*X + + 1.70830039597097E+04)*X-2.90517939780207E+05)*X + + (3.49059698304732E+07/X-1.64944522586065E+07)/X + + 2.96817940164703E+06)*E + R44/(X-R44); + if (X <= 25) + WW4 = ((((((( 2.33766206773151E-07*X- + 3.81542906607063E-05)*X +3.51416601267000E-03)*X- + 1.66538571864728E-01)*X +4.80006136831847E+00)*X- + 8.73165934223603E+01)*X +9.77683627474638E+02)*X + + 1.66000945117640E+04/X -6.14479071209961E+03)*E + W44*WW1; + else + WW4 = (((((( 5.74245945342286E-06*X- + 7.58735928102351E-05)*X +2.35072857922892E-04)*X- + 3.78812134013125E-03)*X +3.09871652785805E-01)*X- + 7.11108633061306E+00)*X +5.55297573149528E+01)*E + W44*WW1; + WW3 = (((((( 2.36392855180768E-04*X-9.16785337967013E-03)*X + + 4.62186525041313E-01)*X-1.96943786006540E+01)*X + + 4.99169195295559E+02)*X-6.21419845845090E+03)*X + + ((+5.21445053212414E+07/X-1.34113464389309E+07)/X + + 1.13673298305631E+06)/X-2.81501182042707E+03)*E + W34*WW1; + WW2 = (((((( 7.29841848989391E-04*X-3.53899555749875E-02)*X + + 2.07797425718513E+00)*X-1.00464709786287E+02)*X + + 3.15206108877819E+03)*X-6.27054715090012E+04)*X + + (+1.54721246264919E+07/X-5.26074391316381E+06)/X + + 7.67135400969617E+05)*E + W24*WW1; + WW1 = (( 1.9623264149430E-01/X-4.9695241464490E-01)/X - + 6.0156581186481E-05)*E + WW1-WW2-WW3-WW4; + } else if (X <= 53) { + WW1 = sqrt(PIE4/X); + E = exp(-X)*pow(X,4); + RT4 = ((-2.19135070169653E-03*X-1.19108256987623E-01)*X - + 7.50238795695573E-01)*E + R44/(X-R44); + RT3 = ((-9.65842534508637E-04*X-4.49822013469279E-02)*X + + 6.08784033347757E-01)*E + R34/(X-R34); + RT2 = ((-3.62569791162153E-04*X-9.09231717268466E-03)*X + + 1.84336760556262E-01)*E + R24/(X-R24); + RT1 = ((-4.07557525914600E-05*X-6.88846864931685E-04)*X + + 1.74725309199384E-02)*E + R14/(X-R14); + WW4 = (( 5.76631982000990E-06*X-7.89187283804890E-05)*X + + 3.28297971853126E-04)*E + W44*WW1; + WW3 = (( 2.08294969857230E-04*X-3.77489954837361E-03)*X + + 2.09857151617436E-02)*E + W34*WW1; + WW2 = (( 6.16374517326469E-04*X-1.26711744680092E-02)*X + + 8.14504890732155E-02)*E + W24*WW1; + WW1 = WW1-WW2-WW3-WW4; + } else { + WW1 = sqrt(PIE4/X); + RT1 = R14/(X-R14); + RT2 = R24/(X-R24); + RT3 = R34/(X-R34); + RT4 = R44/(X-R44); + WW4 = W44*WW1; + WW3 = W34*WW1; + WW2 = W24*WW1; + WW1 = WW1-WW2-WW3-WW4; + } + roots[0] = RT1; + roots[1] = RT2; + roots[2] = RT3; + roots[3] = RT4; + weights[0] = WW1; + weights[1] = WW2; + weights[2] = WW3; + weights[3] = WW4; + return 0; +} + +static int rys_root5(dtype X, dtype *roots, dtype *weights) +{ + dtype R15,R25,W25,R35,W35,R45,W45,R55,W55; + dtype RT1, RT2, RT3, RT4, RT5, WW1, WW2, WW3, WW4, WW5; + dtype Y, E, XXX; + + R15 = 1.17581320211778E-01; + R25 = 1.07456201243690E+00; + W25 = 2.70967405960535E-01; + R35 = 3.08593744371754E+00; + W35 = 3.82231610015404E-02; + R45 = 6.41472973366203E+00; + W45 = 1.51614186862443E-03; + R55 = 1.18071894899717E+01; + W55 = 8.62130526143657E-06; + + if (X < 3.e-7){ + RT1 = 2.26659266316985E-02 -2.15865967920897E-03 *X; + RT2 = 2.31271692140903E-01 -2.20258754389745E-02 *X; + RT3 = 8.57346024118836E-01 -8.16520023025515E-02 *X; + RT4 = 2.97353038120346E+00 -2.83193369647137E-01 *X; + RT5 = 1.84151859759051E+01 -1.75382723579439E+00 *X; + WW1 = 2.95524224714752E-01 -1.96867576909777E-02 *X; + WW2 = 2.69266719309995E-01 -5.61737590184721E-02 *X; + WW3 = 2.19086362515981E-01 -9.71152726793658E-02 *X; + WW4 = 1.49451349150580E-01 -1.02979262193565E-01 *X; + WW5 = 6.66713443086877E-02 -5.73782817488315E-02 *X; + } else if (X < 1.0){ + RT1 = ((((((-4.46679165328413E-11*X+1.21879111988031E-09)*X- + 2.62975022612104E-08 )*X+5.15106194905897E-07 )*X- + 9.27933625824749E-06 )*X+1.51794097682482E-04 )*X- + 2.15865967920301E-03 )*X+2.26659266316985E-02; + RT2 = (((((( 1.93117331714174E-10*X-4.57267589660699E-09)*X+ + 2.48339908218932E-08 )*X+1.50716729438474E-06 )*X- + 6.07268757707381E-05 )*X+1.37506939145643E-03 )*X- + 2.20258754419939E-02 )*X+2.31271692140905E-01; + RT3 = ((((( 4.84989776180094E-09*X+1.31538893944284E-07)*X- + 2.766753852879E-06)*X-7.651163510626E-05)*X+ + 4.033058545972E-03)*X-8.16520022916145E-02 )*X+ + 8.57346024118779E-01; + RT4 = ((((-2.48581772214623E-07*X-4.34482635782585E-06)*X- + 7.46018257987630E-07 )*X+1.01210776517279E-02 )*X- + 2.83193369640005E-01 )*X+2.97353038120345E+00; + RT5 = (((((-8.92432153868554E-09*X+1.77288899268988E-08)*X+ + 3.040754680666E-06)*X+1.058229325071E-04)*X+ + 4.596379534985E-02)*X-1.75382723579114E+00 )*X+ + 1.84151859759049E+01; + WW1 = ((((((-2.03822632771791E-09*X+3.89110229133810E-08)*X- + 5.84914787904823E-07 )*X+8.30316168666696E-06 )*X- + 1.13218402310546E-04 )*X+1.49128888586790E-03 )*X- + 1.96867576904816E-02 )*X+2.95524224714749E-01; + WW2 = ((((((( 8.62848118397570E-09*X-1.38975551148989E-07)*X+ + 1.602894068228E-06)*X-1.646364300836E-05)*X+ + 1.538445806778E-04)*X-1.28848868034502E-03 )*X+ + 9.38866933338584E-03 )*X-5.61737590178812E-02 )*X+ + 2.69266719309991E-01; + WW3 = ((((((((-9.41953204205665E-09*X+1.47452251067755E-07)*X- + 1.57456991199322E-06 )*X+1.45098401798393E-05 )*X- + 1.18858834181513E-04 )*X+8.53697675984210E-04 )*X- + 5.22877807397165E-03 )*X+2.60854524809786E-02 )*X- + 9.71152726809059E-02 )*X+2.19086362515979E-01; + WW4 = ((((((((-3.84961617022042E-08*X+5.66595396544470E-07)*X- + 5.52351805403748E-06 )*X+4.53160377546073E-05 )*X- + 3.22542784865557E-04 )*X+1.95682017370967E-03 )*X- + 9.77232537679229E-03 )*X+3.79455945268632E-02 )*X- + 1.02979262192227E-01 )*X+1.49451349150573E-01; + WW5 = ((((((((( 4.09594812521430E-09*X-6.47097874264417E-08)*X+ + 6.743541482689E-07)*X-5.917993920224E-06)*X+ + 4.531969237381E-05)*X-2.99102856679638E-04 )*X+ + 1.65695765202643E-03 )*X-7.40671222520653E-03 )*X+ + 2.50889946832192E-02 )*X-5.73782817487958E-02 )*X+ + 6.66713443086877E-02; + } else if (X < 5.0) { + Y = X-3.0E+00; + RT1 = ((((((((-2.58163897135138E-14*Y+8.14127461488273E-13)*Y- + 2.11414838976129E-11 )*Y+5.09822003260014E-10 )*Y- + 1.16002134438663E-08 )*Y+2.46810694414540E-07 )*Y- + 4.92556826124502E-06 )*Y+9.02580687971053E-05 )*Y- + 1.45190025120726E-03 )*Y+1.73416786387475E-02; + RT2 = ((((((((( 1.04525287289788E-14*Y+5.44611782010773E-14)*Y- + 4.831059411392E-12)*Y+1.136643908832E-10)*Y- + 1.104373076913E-09)*Y-2.35346740649916E-08 )*Y+ + 1.43772622028764E-06 )*Y-4.23405023015273E-05 )*Y+ + 9.12034574793379E-04 )*Y-1.52479441718739E-02 )*Y+ + 1.76055265928744E-01; + RT3 = (((((((((-6.89693150857911E-14*Y+5.92064260918861E-13)*Y+ + 1.847170956043E-11)*Y-3.390752744265E-10)*Y- + 2.995532064116E-09)*Y+1.57456141058535E-07 )*Y- + 3.95859409711346E-07 )*Y-9.58924580919747E-05 )*Y+ + 3.23551502557785E-03 )*Y-5.97587007636479E-02 )*Y+ + 6.46432853383057E-01; + RT4 = ((((((((-3.61293809667763E-12*Y-2.70803518291085E-11)*Y+ + 8.83758848468769E-10 )*Y+1.59166632851267E-08 )*Y- + 1.32581997983422E-07 )*Y-7.60223407443995E-06 )*Y- + 7.41019244900952E-05 )*Y+9.81432631743423E-03 )*Y- + 2.23055570487771E-01 )*Y+2.21460798080643E+00; + RT5 = ((((((((( 7.12332088345321E-13*Y+3.16578501501894E-12)*Y- + 8.776668218053E-11)*Y-2.342817613343E-09)*Y- + 3.496962018025E-08)*Y-3.03172870136802E-07 )*Y+ + 1.50511293969805E-06 )*Y+1.37704919387696E-04 )*Y+ + 4.70723869619745E-02 )*Y-1.47486623003693E+00 )*Y+ + 1.35704792175847E+01; + WW1 = ((((((((( 1.04348658616398E-13*Y-1.94147461891055E-12)*Y+ + 3.485512360993E-11)*Y-6.277497362235E-10)*Y+ + 1.100758247388E-08)*Y-1.88329804969573E-07 )*Y+ + 3.12338120839468E-06 )*Y-5.04404167403568E-05 )*Y+ + 8.00338056610995E-04 )*Y-1.30892406559521E-02 )*Y+ + 2.47383140241103E-01; + WW2 = ((((((((((( 3.23496149760478E-14*Y-5.24314473469311E-13)*Y+ + 7.743219385056E-12)*Y-1.146022750992E-10)*Y+ + 1.615238462197E-09)*Y-2.15479017572233E-08 )*Y+ + 2.70933462557631E-07 )*Y-3.18750295288531E-06 )*Y+ + 3.47425221210099E-05 )*Y-3.45558237388223E-04 )*Y+ + 3.05779768191621E-03 )*Y-2.29118251223003E-02 )*Y+ + 1.59834227924213E-01; + WW3 = ((((((((((((-3.42790561802876E-14*Y+5.26475736681542E-13)*Y- + 7.184330797139E-12)*Y+9.763932908544E-11)*Y- + 1.244014559219E-09)*Y+1.472744068942E-08)*Y- + 1.611749975234E-07)*Y+1.616487851917E-06)*Y- + 1.46852359124154E-05 )*Y+1.18900349101069E-04 )*Y- + 8.37562373221756E-04 )*Y+4.93752683045845E-03 )*Y- + 2.25514728915673E-02 )*Y+6.95211812453929E-02; + WW4 = ((((((((((((( 1.04072340345039E-14*Y-1.60808044529211E-13)* + Y+2.183534866798E-12)*Y-2.939403008391E-11)*Y+ + 3.679254029085E-10)*Y-4.23775673047899E-09 )*Y+ + 4.46559231067006E-08 )*Y-4.26488836563267E-07 )*Y+ + 3.64721335274973E-06 )*Y-2.74868382777722E-05 )*Y+ + 1.78586118867488E-04 )*Y-9.68428981886534E-04 )*Y+ + 4.16002324339929E-03 )*Y-1.28290192663141E-02 )*Y+ + 2.22353727685016E-02; + WW5 = ((((((((((((((-8.16770412525963E-16*Y+1.31376515047977E-14)* + Y-1.856950818865E-13)*Y+2.596836515749E-12)*Y- + 3.372639523006E-11)*Y+4.025371849467E-10)*Y- + 4.389453269417E-09)*Y+4.332753856271E-08)*Y- + 3.82673275931962E-07 )*Y+2.98006900751543E-06 )*Y- + 2.00718990300052E-05 )*Y+1.13876001386361E-04 )*Y- + 5.23627942443563E-04 )*Y+1.83524565118203E-03 )*Y- + 4.37785737450783E-03 )*Y+5.36963805223095E-03; + } else if (X < 10.0) { + Y = X-7.5E+00; + RT1 = ((((((((-1.13825201010775E-14*Y+1.89737681670375E-13)*Y- + 4.81561201185876E-12 )*Y+1.56666512163407E-10 )*Y- + 3.73782213255083E-09 )*Y+9.15858355075147E-08 )*Y- + 2.13775073585629E-06 )*Y+4.56547356365536E-05 )*Y- + 8.68003909323740E-04 )*Y+1.22703754069176E-02; + RT2 = (((((((((-3.67160504428358E-15*Y+1.27876280158297E-14)*Y- + 1.296476623788E-12)*Y+1.477175434354E-11)*Y+ + 5.464102147892E-10)*Y-2.42538340602723E-08 )*Y+ + 8.20460740637617E-07 )*Y-2.20379304598661E-05 )*Y+ + 4.90295372978785E-04 )*Y-9.14294111576119E-03 )*Y+ + 1.22590403403690E-01; + RT3 = ((((((((( 1.39017367502123E-14*Y-6.96391385426890E-13)*Y+ + 1.176946020731E-12)*Y+1.725627235645E-10)*Y- + 3.686383856300E-09)*Y+2.87495324207095E-08 )*Y+ + 1.71307311000282E-06 )*Y-7.94273603184629E-05 )*Y+ + 2.00938064965897E-03 )*Y-3.63329491677178E-02 )*Y+ + 4.34393683888443E-01; + RT4 = ((((((((((-1.27815158195209E-14*Y+1.99910415869821E-14)*Y+ + 3.753542914426E-12)*Y-2.708018219579E-11)*Y- + 1.190574776587E-09)*Y+1.106696436509E-08)*Y+ + 3.954955671326E-07)*Y-4.398596059588E-06)*Y- + 2.01087998907735E-04 )*Y+7.89092425542937E-03 )*Y- + 1.42056749162695E-01 )*Y+1.39964149420683E+00; + RT5 = ((((((((((-1.19442341030461E-13*Y-2.34074833275956E-12)*Y+ + 6.861649627426E-12)*Y+6.082671496226E-10)*Y+ + 5.381160105420E-09)*Y-6.253297138700E-08)*Y- + 2.135966835050E-06)*Y-2.373394341886E-05)*Y+ + 2.88711171412814E-06 )*Y+4.85221195290753E-02 )*Y- + 1.04346091985269E+00 )*Y+7.89901551676692E+00; + WW1 = ((((((((( 7.95526040108997E-15*Y-2.48593096128045E-13)*Y+ + 4.761246208720E-12)*Y-9.535763686605E-11)*Y+ + 2.225273630974E-09)*Y-4.49796778054865E-08 )*Y+ + 9.17812870287386E-07 )*Y-1.86764236490502E-05 )*Y+ + 3.76807779068053E-04 )*Y-8.10456360143408E-03 )*Y+ + 2.01097936411496E-01; + WW2 = ((((((((((( 1.25678686624734E-15*Y-2.34266248891173E-14)*Y+ + 3.973252415832E-13)*Y-6.830539401049E-12)*Y+ + 1.140771033372E-10)*Y-1.82546185762009E-09 )*Y+ + 2.77209637550134E-08 )*Y-4.01726946190383E-07 )*Y+ + 5.48227244014763E-06 )*Y-6.95676245982121E-05 )*Y+ + 8.05193921815776E-04 )*Y-8.15528438784469E-03 )*Y+ + 9.71769901268114E-02; + WW3 = ((((((((((((-8.20929494859896E-16*Y+1.37356038393016E-14)*Y- + 2.022863065220E-13)*Y+3.058055403795E-12)*Y- + 4.387890955243E-11)*Y+5.923946274445E-10)*Y- + 7.503659964159E-09)*Y+8.851599803902E-08)*Y- + 9.65561998415038E-07 )*Y+9.60884622778092E-06 )*Y- + 8.56551787594404E-05 )*Y+6.66057194311179E-04 )*Y- + 4.17753183902198E-03 )*Y+2.25443826852447E-02; + WW4 = ((((((((((((((-1.08764612488790E-17*Y+1.85299909689937E-16)* + Y-2.730195628655E-15)*Y+4.127368817265E-14)*Y- + 5.881379088074E-13)*Y+7.805245193391E-12)*Y- + 9.632707991704E-11)*Y+1.099047050624E-09)*Y- + 1.15042731790748E-08 )*Y+1.09415155268932E-07 )*Y- + 9.33687124875935E-07 )*Y+7.02338477986218E-06 )*Y- + 4.53759748787756E-05 )*Y+2.41722511389146E-04 )*Y- + 9.75935943447037E-04 )*Y+2.57520532789644E-03; + WW5 = ((((((((((((((( 7.28996979748849E-19*Y-1.26518146195173E-17) + *Y+1.886145834486E-16)*Y-2.876728287383E-15)*Y+ + 4.114588668138E-14)*Y-5.44436631413933E-13 )*Y+ + 6.64976446790959E-12 )*Y-7.44560069974940E-11 )*Y+ + 7.57553198166848E-10 )*Y-6.92956101109829E-09 )*Y+ + 5.62222859033624E-08 )*Y-3.97500114084351E-07 )*Y+ + 2.39039126138140E-06 )*Y-1.18023950002105E-05 )*Y+ + 4.52254031046244E-05 )*Y-1.21113782150370E-04 )*Y+ + 1.75013126731224E-04; + } else if (X < 15.0) { + Y = X-12.5E+00; + RT1 = ((((((((((-4.16387977337393E-17*Y+7.20872997373860E-16)*Y+ + 1.395993802064E-14)*Y+3.660484641252E-14)*Y- + 4.154857548139E-12)*Y+2.301379846544E-11)*Y- + 1.033307012866E-09)*Y+3.997777641049E-08)*Y- + 9.35118186333939E-07 )*Y+2.38589932752937E-05 )*Y- + 5.35185183652937E-04 )*Y+8.85218988709735E-03; + RT2 = ((((((((((-4.56279214732217E-16*Y+6.24941647247927E-15)*Y+ + 1.737896339191E-13)*Y+8.964205979517E-14)*Y- + 3.538906780633E-11)*Y+9.561341254948E-11)*Y- + 9.772831891310E-09)*Y+4.240340194620E-07)*Y- + 1.02384302866534E-05 )*Y+2.57987709704822E-04 )*Y- + 5.54735977651677E-03 )*Y+8.68245143991948E-02; + RT3 = ((((((((((-2.52879337929239E-15*Y+2.13925810087833E-14)*Y+ + 7.884307667104E-13)*Y-9.023398159510E-13)*Y- + 5.814101544957E-11)*Y-1.333480437968E-09)*Y- + 2.217064940373E-08)*Y+1.643290788086E-06)*Y- + 4.39602147345028E-05 )*Y+1.08648982748911E-03 )*Y- + 2.13014521653498E-02 )*Y+2.94150684465425E-01; + RT4 = ((((((((((-6.42391438038888E-15*Y+5.37848223438815E-15)*Y+ + 8.960828117859E-13)*Y+5.214153461337E-11)*Y- + 1.106601744067E-10)*Y-2.007890743962E-08)*Y+ + 1.543764346501E-07)*Y+4.520749076914E-06)*Y- + 1.88893338587047E-04 )*Y+4.73264487389288E-03 )*Y- + 7.91197893350253E-02 )*Y+8.60057928514554E-01; + RT5 = (((((((((((-2.24366166957225E-14*Y+4.87224967526081E-14)*Y+ + 5.587369053655E-12)*Y-3.045253104617E-12)*Y- + 1.223983883080E-09)*Y-2.05603889396319E-09 )*Y+ + 2.58604071603561E-07 )*Y+1.34240904266268E-06 )*Y- + 5.72877569731162E-05 )*Y-9.56275105032191E-04 )*Y+ + 4.23367010370921E-02 )*Y-5.76800927133412E-01 )*Y+ + 3.87328263873381E+00; + WW1 = ((((((((( 8.98007931950169E-15*Y+7.25673623859497E-14)*Y+ + 5.851494250405E-14)*Y-4.234204823846E-11)*Y+ + 3.911507312679E-10)*Y-9.65094802088511E-09 )*Y+ + 3.42197444235714E-07 )*Y-7.51821178144509E-06 )*Y+ + 1.94218051498662E-04 )*Y-5.38533819142287E-03 )*Y+ + 1.68122596736809E-01; + WW2 = ((((((((((-1.05490525395105E-15*Y+1.96855386549388E-14)*Y- + 5.500330153548E-13)*Y+1.003849567976E-11)*Y- + 1.720997242621E-10)*Y+3.533277061402E-09)*Y- + 6.389171736029E-08)*Y+1.046236652393E-06)*Y- + 1.73148206795827E-05 )*Y+2.57820531617185E-04 )*Y- + 3.46188265338350E-03 )*Y+7.03302497508176E-02; + WW3 = ((((((((((( 3.60020423754545E-16*Y-6.24245825017148E-15)*Y+ + 9.945311467434E-14)*Y-1.749051512721E-12)*Y+ + 2.768503957853E-11)*Y-4.08688551136506E-10 )*Y+ + 6.04189063303610E-09 )*Y-8.23540111024147E-08 )*Y+ + 1.01503783870262E-06 )*Y-1.20490761741576E-05 )*Y+ + 1.26928442448148E-04 )*Y-1.05539461930597E-03 )*Y+ + 1.15543698537013E-02; + WW4 = ((((((((((((( 2.51163533058925E-18*Y-4.31723745510697E-17)* + Y+6.557620865832E-16)*Y-1.016528519495E-14)*Y+ + 1.491302084832E-13)*Y-2.06638666222265E-12 )*Y+ + 2.67958697789258E-11 )*Y-3.23322654638336E-10 )*Y+ + 3.63722952167779E-09 )*Y-3.75484943783021E-08 )*Y+ + 3.49164261987184E-07 )*Y-2.92658670674908E-06 )*Y+ + 2.12937256719543E-05 )*Y-1.19434130620929E-04 )*Y+ + 6.45524336158384E-04; + WW5 = ((((((((((((((-1.29043630202811E-19*Y+2.16234952241296E-18)* + Y-3.107631557965E-17)*Y+4.570804313173E-16)*Y- + 6.301348858104E-15)*Y+8.031304476153E-14)*Y- + 9.446196472547E-13)*Y+1.018245804339E-11)*Y- + 9.96995451348129E-11 )*Y+8.77489010276305E-10 )*Y- + 6.84655877575364E-09 )*Y+4.64460857084983E-08 )*Y- + 2.66924538268397E-07 )*Y+1.24621276265907E-06 )*Y- + 4.30868944351523E-06 )*Y+9.94307982432868E-06; + } else if (X < 20.0){ + Y = X-17.5E+00; + RT1 = (((((((((( 1.91875764545740E-16*Y+7.8357401095707E-16)*Y- + 3.260875931644E-14)*Y-1.186752035569E-13)*Y+ + 4.275180095653E-12)*Y+3.357056136731E-11)*Y- + 1.123776903884E-09)*Y+1.231203269887E-08)*Y- + 3.99851421361031E-07 )*Y+1.45418822817771E-05 )*Y- + 3.49912254976317E-04 )*Y+6.67768703938812E-03; + RT2 = (((((((((( 2.02778478673555E-15*Y+1.01640716785099E-14)*Y- + 3.385363492036E-13)*Y-1.615655871159E-12)*Y+ + 4.527419140333E-11)*Y+3.853670706486E-10)*Y- + 1.184607130107E-08)*Y+1.347873288827E-07)*Y- + 4.47788241748377E-06 )*Y+1.54942754358273E-04 )*Y- + 3.55524254280266E-03 )*Y+6.44912219301603E-02; + RT3 = (((((((((( 7.79850771456444E-15*Y+6.00464406395001E-14)*Y- + 1.249779730869E-12)*Y-1.020720636353E-11)*Y+ + 1.814709816693E-10)*Y+1.766397336977E-09)*Y- + 4.603559449010E-08)*Y+5.863956443581E-07)*Y- + 2.03797212506691E-05 )*Y+6.31405161185185E-04 )*Y- + 1.30102750145071E-02 )*Y+2.10244289044705E-01; + RT4 = (((((((((((-2.92397030777912E-15*Y+1.94152129078465E-14)*Y+ + 4.859447665850E-13)*Y-3.217227223463E-12)*Y- + 7.484522135512E-11)*Y+7.19101516047753E-10 )*Y+ + 6.88409355245582E-09 )*Y-1.44374545515769E-07 )*Y+ + 2.74941013315834E-06 )*Y-1.02790452049013E-04 )*Y+ + 2.59924221372643E-03 )*Y-4.35712368303551E-02 )*Y+ + 5.62170709585029E-01; + RT5 = ((((((((((( 1.17976126840060E-14*Y+1.24156229350669E-13)*Y- + 3.892741622280E-12)*Y-7.755793199043E-12)*Y+ + 9.492190032313E-10)*Y-4.98680128123353E-09 )*Y- + 1.81502268782664E-07 )*Y+2.69463269394888E-06 )*Y+ + 2.50032154421640E-05 )*Y-1.33684303917681E-03 )*Y+ + 2.29121951862538E-02 )*Y-2.45653725061323E-01 )*Y+ + 1.89999883453047E+00; + WW1 = (((((((((( 1.74841995087592E-15*Y-6.95671892641256E-16)*Y- + 3.000659497257E-13)*Y+2.021279817961E-13)*Y+ + 3.853596935400E-11)*Y+1.461418533652E-10)*Y- + 1.014517563435E-08)*Y+1.132736008979E-07)*Y- + 2.86605475073259E-06 )*Y+1.21958354908768E-04 )*Y- + 3.86293751153466E-03 )*Y+1.45298342081522E-01; + WW2 = ((((((((((-1.11199320525573E-15*Y+1.85007587796671E-15)*Y+ + 1.220613939709E-13)*Y+1.275068098526E-12)*Y- + 5.341838883262E-11)*Y+6.161037256669E-10)*Y- + 1.009147879750E-08)*Y+2.907862965346E-07)*Y- + 6.12300038720919E-06 )*Y+1.00104454489518E-04 )*Y- + 1.80677298502757E-03 )*Y+5.78009914536630E-02; + WW3 = ((((((((((-9.49816486853687E-16*Y+6.67922080354234E-15)*Y+ + 2.606163540537E-15)*Y+1.983799950150E-12)*Y- + 5.400548574357E-11)*Y+6.638043374114E-10)*Y- + 8.799518866802E-09)*Y+1.791418482685E-07)*Y- + 2.96075397351101E-06 )*Y+3.38028206156144E-05 )*Y- + 3.58426847857878E-04 )*Y+8.39213709428516E-03; + WW4 = ((((((((((( 1.33829971060180E-17*Y-3.44841877844140E-16)*Y+ + 4.745009557656E-15)*Y-6.033814209875E-14)*Y+ + 1.049256040808E-12)*Y-1.70859789556117E-11 )*Y+ + 2.15219425727959E-10 )*Y-2.52746574206884E-09 )*Y+ + 3.27761714422960E-08 )*Y-3.90387662925193E-07 )*Y+ + 3.46340204593870E-06 )*Y-2.43236345136782E-05 )*Y+ + 3.54846978585226E-04; + WW5 = ((((((((((((( 2.69412277020887E-20*Y-4.24837886165685E-19)* + Y+6.030500065438E-18)*Y-9.069722758289E-17)*Y+ + 1.246599177672E-15)*Y-1.56872999797549E-14 )*Y+ + 1.87305099552692E-13 )*Y-2.09498886675861E-12 )*Y+ + 2.11630022068394E-11 )*Y-1.92566242323525E-10 )*Y+ + 1.62012436344069E-09 )*Y-1.23621614171556E-08 )*Y+ + 7.72165684563049E-08 )*Y-3.59858901591047E-07 )*Y+ + 2.43682618601000E-06; + } else if (X < 25.0) { + Y = X-22.5E+00; + RT1 = (((((((((-1.13927848238726E-15*Y+7.39404133595713E-15)*Y+ + 1.445982921243E-13)*Y-2.676703245252E-12)*Y+ + 5.823521627177E-12)*Y+2.17264723874381E-10 )*Y+ + 3.56242145897468E-09 )*Y-3.03763737404491E-07 )*Y+ + 9.46859114120901E-06 )*Y-2.30896753853196E-04 )*Y+ + 5.24663913001114E-03; + RT2 = (((((((((( 2.89872355524581E-16*Y-1.22296292045864E-14)*Y+ + 6.184065097200E-14)*Y+1.649846591230E-12)*Y- + 2.729713905266E-11)*Y+3.709913790650E-11)*Y+ + 2.216486288382E-09)*Y+4.616160236414E-08)*Y- + 3.32380270861364E-06 )*Y+9.84635072633776E-05 )*Y- + 2.30092118015697E-03 )*Y+5.00845183695073E-02; + RT3 = (((((((((( 1.97068646590923E-15*Y-4.89419270626800E-14)*Y+ + 1.136466605916E-13)*Y+7.546203883874E-12)*Y- + 9.635646767455E-11)*Y-8.295965491209E-11)*Y+ + 7.534109114453E-09)*Y+2.699970652707E-07)*Y- + 1.42982334217081E-05 )*Y+3.78290946669264E-04 )*Y- + 8.03133015084373E-03 )*Y+1.58689469640791E-01; + RT4 = (((((((((( 1.33642069941389E-14*Y-1.55850612605745E-13)*Y- + 7.522712577474E-13)*Y+3.209520801187E-11)*Y- + 2.075594313618E-10)*Y-2.070575894402E-09)*Y+ + 7.323046997451E-09)*Y+1.851491550417E-06)*Y- + 6.37524802411383E-05 )*Y+1.36795464918785E-03 )*Y- + 2.42051126993146E-02 )*Y+3.97847167557815E-01; + RT5 = ((((((((((-6.07053986130526E-14*Y+1.04447493138843E-12)*Y- + 4.286617818951E-13)*Y-2.632066100073E-10)*Y+ + 4.804518986559E-09)*Y-1.835675889421E-08)*Y- + 1.068175391334E-06)*Y+3.292234974141E-05)*Y- + 5.94805357558251E-04 )*Y+8.29382168612791E-03 )*Y- + 9.93122509049447E-02 )*Y+1.09857804755042E+00; + WW1 = (((((((((-9.10338640266542E-15*Y+1.00438927627833E-13)*Y+ + 7.817349237071E-13)*Y-2.547619474232E-11)*Y+ + 1.479321506529E-10)*Y+1.52314028857627E-09 )*Y+ + 9.20072040917242E-09 )*Y-2.19427111221848E-06 )*Y+ + 8.65797782880311E-05 )*Y-2.82718629312875E-03 )*Y+ + 1.28718310443295E-01; + WW2 = ((((((((( 5.52380927618760E-15*Y-6.43424400204124E-14)*Y- + 2.358734508092E-13)*Y+8.261326648131E-12)*Y+ + 9.229645304956E-11)*Y-5.68108973828949E-09 )*Y+ + 1.22477891136278E-07 )*Y-2.11919643127927E-06 )*Y+ + 4.23605032368922E-05 )*Y-1.14423444576221E-03 )*Y+ + 5.06607252890186E-02; + WW3 = ((((((((( 3.99457454087556E-15*Y-5.11826702824182E-14)*Y- + 4.157593182747E-14)*Y+4.214670817758E-12)*Y+ + 6.705582751532E-11)*Y-3.36086411698418E-09 )*Y+ + 6.07453633298986E-08 )*Y-7.40736211041247E-07 )*Y+ + 8.84176371665149E-06 )*Y-1.72559275066834E-04 )*Y+ + 7.16639814253567E-03; + WW4 = (((((((((((-2.14649508112234E-18*Y-2.45525846412281E-18)*Y+ + 6.126212599772E-16)*Y-8.526651626939E-15)*Y+ + 4.826636065733E-14)*Y-3.39554163649740E-13 )*Y+ + 1.67070784862985E-11 )*Y-4.42671979311163E-10 )*Y+ + 6.77368055908400E-09 )*Y-7.03520999708859E-08 )*Y+ + 6.04993294708874E-07 )*Y-7.80555094280483E-06 )*Y+ + 2.85954806605017E-04; + WW5 = ((((((((((((-5.63938733073804E-21*Y+6.92182516324628E-20)*Y- + 1.586937691507E-18)*Y+3.357639744582E-17)*Y- + 4.810285046442E-16)*Y+5.386312669975E-15)*Y- + 6.117895297439E-14)*Y+8.441808227634E-13)*Y- + 1.18527596836592E-11 )*Y+1.36296870441445E-10 )*Y- + 1.17842611094141E-09 )*Y+7.80430641995926E-09 )*Y- + 5.97767417400540E-08 )*Y+1.65186146094969E-06; + } else if (X < 40) { + WW1 = sqrt(PIE4/X); + E = exp(-X); + RT1 = ((((((((-1.73363958895356E-06*X+1.19921331441483E-04)*X - + 1.59437614121125E-02)*X+1.13467897349442E+00)*X - + 4.47216460864586E+01)*X+1.06251216612604E+03)*X - + 1.52073917378512E+04)*X+1.20662887111273E+05)*X - + 4.07186366852475E+05)*E + R15/(X-R15); + RT2 = ((((((((-1.60102542621710E-05*X+1.10331262112395E-03)*X - + 1.50043662589017E-01)*X+1.05563640866077E+01)*X - + 4.10468817024806E+02)*X+9.62604416506819E+03)*X - + 1.35888069838270E+05)*X+1.06107577038340E+06)*X - + 3.51190792816119E+06)*E + R25/(X-R25); + RT3 = ((((((((-4.48880032128422E-05*X+2.69025112122177E-03)*X - + 4.01048115525954E-01)*X+2.78360021977405E+01)*X - + 1.04891729356965E+03)*X+2.36985942687423E+04)*X - + 3.19504627257548E+05)*X+2.34879693563358E+06)*X - + 7.16341568174085E+06)*E + R35/(X-R35); + RT4 = ((((((((-6.38526371092582E-05*X-2.29263585792626E-03)*X - + 7.65735935499627E-02)*X+9.12692349152792E+00)*X - + 2.32077034386717E+02)*X+2.81839578728845E+02)*X + + 9.59529683876419E+04)*X-1.77638956809518E+06)*X + + 1.02489759645410E+07)*E + R45/(X-R45); + RT5 = ((((((((-3.59049364231569E-05*X-2.25963977930044E-02)*X + + 1.12594870794668E+00)*X-4.56752462103909E+01)*X + + 1.05804526830637E+03)*X-1.16003199605875E+04)*X - + 4.07297627297272E+04)*X+2.22215528319857E+06)*X - + 1.61196455032613E+07)*E + R55/(X-R55); + WW5 = (((((((((-4.61100906133970E-10*X+1.43069932644286E-07)*X - + 1.63960915431080E-05)*X+1.15791154612838E-03)*X - + 5.30573476742071E-02)*X+1.61156533367153E+00)*X - + 3.23248143316007E+01)*X+4.12007318109157E+02)*X - + 3.02260070158372E+03)*X+9.71575094154768E+03)*E + W55*WW1; + WW4 = (((((((((-2.40799435809950E-08*X+8.12621667601546E-06)*X - + 9.04491430884113E-04)*X+6.37686375770059E-02)*X - + 2.96135703135647E+00)*X+9.15142356996330E+01)*X - + 1.86971865249111E+03)*X+2.42945528916947E+04)*X - + 1.81852473229081E+05)*X+5.96854758661427E+05)*E + W45*WW1; + WW3 = (((((((( 1.83574464457207E-05*X-1.54837969489927E-03)*X + + 1.18520453711586E-01)*X-6.69649981309161E+00)*X + + 2.44789386487321E+02)*X-5.68832664556359E+03)*X + + 8.14507604229357E+04)*X-6.55181056671474E+05)*X + + 2.26410896607237E+06)*E + W35*WW1; + WW2 = (((((((( 2.77778345870650E-05*X-2.22835017655890E-03)*X + + 1.61077633475573E-01)*X-8.96743743396132E+00)*X + + 3.28062687293374E+02)*X-7.65722701219557E+03)*X + + 1.10255055017664E+05)*X-8.92528122219324E+05)*X + + 3.10638627744347E+06)*E + W25*WW1; + WW1 = WW1-0.01962E+00*E-WW2-WW3-WW4-WW5; + } else if (X < 59.0) { + WW1 = sqrt(PIE4/X); + XXX = X * X * X; + E = XXX*exp(-X); + RT1 = (((-2.43758528330205E-02*X+2.07301567989771E+00)*X - + 6.45964225381113E+01)*X+7.14160088655470E+02)*E + R15/(X-R15); + RT2 = (((-2.28861955413636E-01*X+1.93190784733691E+01)*X - + 5.99774730340912E+02)*X+6.61844165304871E+03)*E + R25/(X-R25); + RT3 = (((-6.95053039285586E-01*X+5.76874090316016E+01)*X - + 1.77704143225520E+03)*X+1.95366082947811E+04)*E + R35/(X-R35); + RT4 = (((-1.58072809087018E+00*X+1.27050801091948E+02)*X - + 3.86687350914280E+03)*X+4.23024828121420E+04)*E + R45/(X-R45); + RT5 = (((-3.33963830405396E+00*X+2.51830424600204E+02)*X - + 7.57728527654961E+03)*X+8.21966816595690E+04)*E + R55/(X-R55); + E = XXX*E; + WW5 = (( 1.35482430510942E-08*X-3.27722199212781E-07)*X + + 2.41522703684296E-06)*E + W55*WW1; + WW4 = (( 1.23464092261605E-06*X-3.55224564275590E-05)*X + + 3.03274662192286E-04)*E + W45*WW1; + WW3 = (( 1.34547929260279E-05*X-4.19389884772726E-04)*X + + 3.87706687610809E-03)*E + W35*WW1; + WW2 = (( 2.09539509123135E-05*X-6.87646614786982E-04)*X + + 6.68743788585688E-03)*E + W25*WW1; + WW1 = WW1-WW2-WW3-WW4-WW5; + } else { + WW1 = sqrt(PIE4/X); + RT1 = R15/(X-R15); + RT2 = R25/(X-R25); + RT3 = R35/(X-R35); + RT4 = R45/(X-R45); + RT5 = R55/(X-R55); + WW2 = W25*WW1; + WW3 = W35*WW1; + WW4 = W45*WW1; + WW5 = W55*WW1; + WW1 = WW1-WW2-WW3-WW4-WW5; + } + roots[0] = RT1; + roots[1] = RT2; + roots[2] = RT3; + roots[3] = RT4; + roots[4] = RT5; + weights[0] = WW1; + weights[1] = WW2; + weights[2] = WW3; + weights[3] = WW4; + weights[4] = WW5; + return 0; +} + +#define POLYNOMIAL_VALUE1(p, a, order, x) \ +p = a[order]; \ +for (i = 1; i <= order; i++) { \ + p = p * x + a[order-i]; \ +} + +#define SET_ZERO(a, n, start) \ + for (k = start; k < n; ++k) { \ + for (i = 0; i < n; ++i) { \ + a[i + k * n] = 0; \ + } \ + } \ + +static int R_dsmit(dtype *cs, dtype *fmt_ints, int n) +{ + int i, j, k; + dtype fac, dot, tmp; + dtype v[MXRYSROOTS]; + + fac = -fmt_ints[1] / fmt_ints[0]; + tmp = fmt_ints[2] + fac * fmt_ints[1]; + if (tmp <= 0) { + //fprintf(stderr, "libcint::rys_roots negative value in sqrt for roots %d (j=1)\n", n-1); + SET_ZERO(cs, n, 1); + return 1; + } + tmp = 1 / sqrt(tmp); + cs[0+0*n] = 1 / sqrt(fmt_ints[0]); + cs[0+1*n] = fac * tmp; + cs[1+1*n] = tmp; + + for (j = 2; j < n; ++j) { + for (k = 0; k < j; ++k) { + v[k] = 0; + } + fac = fmt_ints[j + j]; + for (k = 0; k < j; ++k) { + dot = 0; + for (i = 0; i <= k; ++i) { + dot += cs[i + k * n] * fmt_ints[i+j]; + } + for (i = 0; i <= k; ++i) { + v[i] -= dot * cs[i + k * n]; + } + fac -= dot * dot; + } + + if (fac <= 0) { + + SET_ZERO(cs, n, j); + if (fac == 0) { + return 0; + } + //fprintf(stderr, "libcint::rys_roots negative value in sqrt for roots %d (j=%d)\n", n-1, j); + return j; + } + fac = 1 / sqrt(fac); + cs[j + j * n] = fac; + for (k = 0; k < j; ++k) { + cs[k + j * n] = fac * v[k]; + } + } + return 0; +} + + +static int _rdk_rys_roots(int nroots, dtype *fmt_ints, + dtype *roots, dtype *weights) +{ + int i, k, j, order; + int nroots1 = nroots + 1; + dtype rt[MXRYSROOTS + MXRYSROOTS * MXRYSROOTS]; + dtype *cs = rt + nroots1; + dtype *a; + dtype root, poly, dum; + + + if (fmt_ints[0] == 0) { + for (k = 0; k < nroots; ++k) { + roots[k] = 0; + weights[k] = 0; + } + return 0; + } + if (nroots == 1) { + roots[0] = fmt_ints[1] / (fmt_ints[0] - fmt_ints[1]); + weights[0] = fmt_ints[0]; + return 0; + } + + int error = R_dsmit(cs, fmt_ints, nroots1); + if (error) { + return 1; + } + error = _CINT_polynomial_roots(rt, cs, nroots); + if (error) { + return error; + } + + for (k = 0; k < nroots; ++k) { + root = rt[k]; + + + + + if (root == 1) { + roots[k] = 0; + weights[k] = 0; + continue; + } + + dum = 1 / fmt_ints[0]; + for (j = 1; j < nroots; ++j) { + order = j; + a = cs + j * nroots1; + + POLYNOMIAL_VALUE1(poly, a, order, root); + dum += poly * poly; + } + roots[k] = root / (1 - root); + weights[k] = 1 / dum; + } + return 0; +} + +int CINTrys_schmidt(int nroots, dtype x, dtype lower, dtype *roots, dtype *weights) +{ + dtype fmt_ints[MXRYSROOTS*2]; + if (lower == 0) { + gamma_inc_like(fmt_ints, x, nroots*2); + } else { + fmt_erfc_like(fmt_ints, x, lower, nroots*2); + } + return _rdk_rys_roots(nroots, fmt_ints, roots, weights); +} + + +#ifdef HAVE_SQRTL +#define SQRTL sqrtl +#else +static dtype c99_sqrtl(dtype x) +{ + dtype z = sqrt(x); + + + + return (z*z + x)/(z * 2); +} +#define SQRTL c99_sqrtl +#endif + +#ifdef HAVE_EXPL +#define EXPL expl +#else + + +static dtype c99_expl(dtype x) +{ + return exp(x); +} +#define EXPL c99_expl +#endif + +static int R_lsmit(dtype *cs, dtype *fmt_ints, int n) +{ + int i, j, k; + dtype fac, dot, tmp; + dtype v[MXRYSROOTS]; + + fac = -fmt_ints[1] / fmt_ints[0]; + tmp = fmt_ints[2] + fac * fmt_ints[1]; + if (tmp <= 0) { + //fprintf(stderr, "libcint::rys_roots negative value in sqrtl for roots %d (j=1)\n", n-1); + SET_ZERO(cs, n, 1); + return 1; + } + + + //cs[0+0*n] = 1 / SQRTL(fmt_ints[0]); + //p = 1 / sqrt(tmp); + tmp = 1 / sqrt(tmp); + cs[0+0*n] = 1 / sqrt(fmt_ints[0]); + cs[0+1*n] = fac *tmp; + cs[1+1*n] = tmp; + /* + tmp = 1 / SQRTL(tmp); + cs[0+0*n] = 1 / SQRTL(fmt_ints[0]); + cs[0+1*n] = fac * tmp; + cs[1+1*n] = tmp; + + */ + + for (j = 2; j < n; ++j) { + for (k = 0; k < j; ++k) { + v[k] = 0; + } + fac = fmt_ints[j + j]; + for (k = 0; k < j; ++k) { + dot = 0; + for (i = 0; i <= k; ++i) { + dot += cs[i + k * n] * fmt_ints[i+j]; + } + for (i = 0; i <= k; ++i) { + v[i] -= dot * cs[i + k * n]; + } + fac -= dot * dot; + } + + if (fac <= 0) { + + SET_ZERO(cs, n, j); + if (fac == 0) { + return 0; + } + //fprintf(stderr, "libcint::rys_roots negative value in sqrtl for roots %d (j=%d)\n", n-1, j); + return j; + } + //fac = 1 / SQRTL(fac); + fac = 1 / sqrt(fac); + cs[j + j * n] = fac; + for (k = 0; k < j; ++k) { + cs[k + j * n] = fac * v[k]; + } + + } + return 0; +} + +int CINTlrys_schmidt(int nroots, dtype x, dtype lower, dtype *roots, dtype *weights) +{ + int i, k, j, order, error; + int nroots1 = nroots + 1; + dtype fmt_ints[MXRYSROOTS * 2 + MXRYSROOTS * MXRYSROOTS]; + dtype *qcs = fmt_ints + nroots1 * 2; + dtype rt[MXRYSROOTS + MXRYSROOTS * MXRYSROOTS]; + dtype *cs = rt + nroots; + dtype *a; + dtype root, poly, dum, dum0; + + if (lower == 0) { + lgamma_inc_like(fmt_ints, x, nroots*2); + } else { + fmt_lerfc_like(fmt_ints, x, lower, nroots*2); + } + + if (fmt_ints[0] == 0) { + for (k = 0; k < nroots; ++k) { + roots[k] = 0; + weights[k] = 0; + } + return 0; + } + + if (nroots == 1) { + rt[0] = fmt_ints[1] / fmt_ints[0]; + } else { + error = R_lsmit(qcs, fmt_ints, nroots1); + if (error) { + return error; + } + for (k = 1; k < nroots1; k++) { + for (i = 0; i <= k; i++) { + cs[k * nroots1 + i] = qcs[k * nroots1 + i]; + } + } + + error = _CINT_polynomial_roots(rt, cs, nroots); + if (error) { + return error; + } + } + + dum0 = 1 / fmt_ints[0]; + for (k = 0; k < nroots; ++k) { + root = rt[k]; + if (root == 1) { + roots[k] = 0; + weights[k] = 0; + continue; + } + + dum = dum0; + for (j = 1; j < nroots; ++j) { + order = j; + a = cs + j * nroots1; + + POLYNOMIAL_VALUE1(poly, a, order, root); + dum += poly * poly; + } + roots[k] = root / (1 - root); + weights[k] = 1 / dum; + } + return 0; +} + +#ifdef HAVE_QUADMATH_H + + + + +#endif + + + + +//#define MAX(I,J) ((I) > (J) ? (I) : (J)) +//#define MIN(I,J) ((I) < (J) ? (I) : (J)) + +int GTOmax_shell_dim(const int *ao_loc, const int *shls_slice, int ncenter) +{ + int i; + int i0 = shls_slice[0]; + int i1 = shls_slice[1]; + int di = 0; + for (i = 1; i < ncenter; i++) { + i0 = MIN(i0, shls_slice[i*2 ]); + i1 = MAX(i1, shls_slice[i*2+1]); + } + for (i = i0; i < i1; i++) { + di = MAX(di, ao_loc[i+1]-ao_loc[i]); + } + return di; +} + +#ifdef __cplusplus +int GTOmax_cache_size(int (*intor)(...), int *shls_slice, int ncenter, + int *atm, int natm, int *bas, int nbas, dtype *env) +#else +int GTOmax_cache_size(int (*intor)(), int *shls_slice, int ncenter, + int *atm, int natm, int *bas, int nbas, dtype *env) +#endif +{ + int i, n; + int i0 = shls_slice[0]; + int i1 = shls_slice[1]; + for (i = 1; i < ncenter; i++) { + i0 = MIN(i0, shls_slice[i*2 ]); + i1 = MAX(i1, shls_slice[i*2+1]); + } + int shls[4]; + int cache_size = 0; + for (i = i0; i < i1; i++) { + shls[0] = i; + shls[1] = i; + shls[2] = i; + shls[3] = i; + n = (*intor)(NULL, NULL, shls, atm, natm, bas, nbas, env, NULL, NULL); + cache_size = MAX(cache_size, n); + } + return cache_size; +} + + +#ifdef __cplusplus +void GTOnr2e_fill_s1(int (*intor)(...), int (*fprescreen)(...), + dtype *eri, dtype *buf, int comp, int ishp, int jshp, + int *shls_slice, int *ao_loc, CINTOpt *cintopt, + int *atm, int natm, int *bas, int nbas, dtype *env, int _WHICH_INTEGRAL) + +#else +void GTOnr2e_fill_s1(int (*intor)(), int (*fprescreen)(), + dtype *eri, dtype *buf, int comp, int ishp, int jshp, + int *shls_slice, int *ao_loc, CINTOpt *cintopt, + int *atm, int natm, int *bas, int nbas, dtype *env, int _WHICH_INTEGRAL) +#endif +{ + WHICH_INTEGRAL = WHICH_INTEGRAL; + int ish0 = shls_slice[0]; + int ish1 = shls_slice[1]; + int jsh0 = shls_slice[2]; + int jsh1 = shls_slice[3]; + int ksh0 = shls_slice[4]; + int ksh1 = shls_slice[5]; + int lsh0 = shls_slice[6]; + int lsh1 = shls_slice[7]; + int ni = ao_loc[ish1] - ao_loc[ish0]; + int nj = ao_loc[jsh1] - ao_loc[jsh0]; + int nk = ao_loc[ksh1] - ao_loc[ksh0]; + int nl = ao_loc[lsh1] - ao_loc[lsh0]; + size_t nij = ni * nj; + size_t nkl = nk * nl; + size_t neri = nij * nkl; + + int ish = ishp + ish0; + int jsh = jshp + jsh0; + int i0 = ao_loc[ish] - ao_loc[ish0]; + int j0 = ao_loc[jsh] - ao_loc[jsh0]; + eri += nkl * (i0 * nj + j0); + + int di = ao_loc[ish+1] - ao_loc[ish]; + int dj = ao_loc[jsh+1] - ao_loc[jsh]; + int dij = di * dj; + int k0, l0, dk, dl, dijk, dijkl; + int i, j, k, l, icomp; + int ksh, lsh; + int shls[4]; + dtype *eri0, *peri, *buf0, *pbuf, *cache; + + shls[0] = ish; + shls[1] = jsh; + //printf("Which_integral %d\n", WHICH_INTEGRAL); + + for (ksh = ksh0; ksh < ksh1; ksh++) { + for (lsh = lsh0; lsh < lsh1; lsh++) { + shls[2] = ksh; + shls[3] = lsh; + k0 = ao_loc[ksh] - ao_loc[ksh0]; + l0 = ao_loc[lsh] - ao_loc[lsh0]; + dk = ao_loc[ksh+1] - ao_loc[ksh]; + dl = ao_loc[lsh+1] - ao_loc[lsh]; + dijk = dij * dk; + dijkl = dijk * dl; + cache = buf + dijkl * comp; + + FINT not_empty; + if (WHICH_INTEGRAL == INT2E_SPH){ + //printf(">> int2e_sph\n"); + not_empty = int2e_sph(buf, NULL, shls, atm, natm, bas, nbas, env, cintopt, cache); + //printf("%d\n", not_empty); + } + else if (WHICH_INTEGRAL == INT2E_IP1_SPH){ + not_empty = int2e_ip1_sph(buf, NULL, shls, atm, natm, bas, nbas, env, cintopt, cache); + } + + if (not_empty + //(*fprescreen)(shls, atm, bas, env) && + //(*intor)(buf, NULL, shls, atm, natm, bas, nbas, env, cintopt, cache) + //int2e_sph(buf, NULL, shls, atm, natm, bas, nbas, env, cintopt, cache) + ) { + //printf("inside\n"); + eri0 = eri + k0*nl+l0; + buf0 = buf; + for (icomp = 0; icomp < comp; icomp++) { + for (i = 0; i < di; i++) { + for (j = 0; j < dj; j++) { + peri = eri0 + nkl*(i*nj+j); + for (k = 0; k < dk; k++) { + for (pbuf = buf0 + k*dij + j*di + i, + l = 0; l < dl; l++) { + peri[k*nl+l] = pbuf[l*dijk]; + } } + } } + buf0 += dijkl; + eri0 += neri; + } + } else { + eri0 = eri + k0*nl+l0; + for (icomp = 0; icomp < comp; icomp++) { + for (i = 0; i < di; i++) { + for (j = 0; j < dj; j++) { + peri = eri0 + nkl*(i*nj+j); + for (k = 0; k < dk; k++) { + for (l = 0; l < dl; l++) { + peri[k*nl+l] = 0; + } + } + } } + eri0 += neri; + } + } + } } +} + +#ifdef __cplusplus +void GTOnr2e_fill_s2ij(int (*intor)(...), int (*fprescreen)(...), + dtype *eri, dtype *buf, int comp, int ishp, int jshp, + int *shls_slice, int *ao_loc, CINTOpt *cintopt, + int *atm, int natm, int *bas, int nbas, dtype *env) +#else +void GTOnr2e_fill_s2ij(int (*intor)(), int (*fprescreen)(), + dtype *eri, dtype *buf, int comp, int ishp, int jshp, + int *shls_slice, int *ao_loc, CINTOpt *cintopt, + int *atm, int natm, int *bas, int nbas, dtype *env) +#endif +{ + if (ishp < jshp) { + return; + } + + int ish0 = shls_slice[0]; + int ish1 = shls_slice[1]; + int jsh0 = shls_slice[2]; + + int ksh0 = shls_slice[4]; + int ksh1 = shls_slice[5]; + int lsh0 = shls_slice[6]; + int lsh1 = shls_slice[7]; + int ni = ao_loc[ish1] - ao_loc[ish0]; + + int nk = ao_loc[ksh1] - ao_loc[ksh0]; + int nl = ao_loc[lsh1] - ao_loc[lsh0]; + size_t nij = ni * (ni+1) / 2; + size_t nkl = nk * nl; + size_t neri = nij * nkl; + + int ish = ishp + ish0; + int jsh = jshp + jsh0; + int i0 = ao_loc[ish] - ao_loc[ish0]; + int j0 = ao_loc[jsh] - ao_loc[jsh0]; + eri += nkl * (i0*(i0+1)/2 + j0); + + int di = ao_loc[ish+1] - ao_loc[ish]; + int dj = ao_loc[jsh+1] - ao_loc[jsh]; + int dij = di * dj; + int k0, l0, dk, dl, dijk, dijkl; + int i, j, k, l, icomp; + int ksh, lsh; + int shls[4]; + dtype *eri0, *peri0, *peri, *buf0, *pbuf, *cache; + + shls[0] = ish; + shls[1] = jsh; + + for (ksh = ksh0; ksh < ksh1; ksh++) { + for (lsh = lsh0; lsh < lsh1; lsh++) { + shls[2] = ksh; + shls[3] = lsh; + k0 = ao_loc[ksh] - ao_loc[ksh0]; + l0 = ao_loc[lsh] - ao_loc[lsh0]; + dk = ao_loc[ksh+1] - ao_loc[ksh]; + dl = ao_loc[lsh+1] - ao_loc[lsh]; + dijk = dij * dk; + dijkl = dijk * dl; + cache = buf + dijkl * comp; + if ((*fprescreen)(shls, atm, bas, env) && + (*intor)(buf, NULL, shls, atm, natm, bas, nbas, env, cintopt, cache)) { + eri0 = eri + k0*nl+l0; + buf0 = buf; + for (icomp = 0; icomp < comp; icomp++) { + peri0 = eri0; + if (ishp > jshp) { + for (i = 0; i < di; i++, peri0+=nkl*(i0+i)) { + for (j = 0; j < dj; j++) { + peri = peri0 + nkl*j; + for (k = 0; k < dk; k++) { + for (pbuf = buf0 + k*dij + j*di + i, + l = 0; l < dl; l++) { + peri[k*nl+l] = pbuf[l*dijk]; + } } + } } + } else { + for (i = 0; i < di; i++, peri0+=nkl*(i0+i)) { + for (j = 0; j <= i; j++) { + peri = peri0 + nkl*j; + for (k = 0; k < dk; k++) { + for (pbuf = buf0 + k*dij + j*di + i, + l = 0; l < dl; l++) { + peri[k*nl+l] = pbuf[l*dijk]; + } } + } } + } + buf0 += dijkl; + eri0 += neri; + } + } else { + eri0 = eri + k0*nl+l0; + for (icomp = 0; icomp < comp; icomp++) { + peri0 = eri0; + if (ishp > jshp) { + for (i = 0; i < di; i++, peri0+=nkl*(i0+i)) { + for (j = 0; j < dj; j++) { + peri = peri0 + nkl*j; + for (k = 0; k < dk; k++) { + for (l = 0; l < dl; l++) { + peri[k*nl+l] = 0; + } } + } } + } else { + for (i = 0; i < di; i++, peri0+=nkl*(i0+i)) { + for (j = 0; j <= i; j++) { + peri = peri0 + nkl*j; + for (k = 0; k < dk; k++) { + for (l = 0; l < dl; l++) { + peri[k*nl+l] = 0; + } } + } } + } + eri0 += neri; + } + } + } } +} + +#ifdef __cplusplus +void GTOnr2e_fill_s2kl(int (*intor)(...), int (*fprescreen)(...), + dtype *eri, dtype *buf, int comp, int ishp, int jshp, + int *shls_slice, int *ao_loc, CINTOpt *cintopt, + int *atm, int natm, int *bas, int nbas, dtype *env) +#else +void GTOnr2e_fill_s2kl(int (*intor)(), int (*fprescreen)(), + dtype *eri, dtype *buf, int comp, int ishp, int jshp, + int *shls_slice, int *ao_loc, CINTOpt *cintopt, + int *atm, int natm, int *bas, int nbas, dtype *env) +#endif +{ + int ish0 = shls_slice[0]; + int ish1 = shls_slice[1]; + int jsh0 = shls_slice[2]; + int jsh1 = shls_slice[3]; + int ksh0 = shls_slice[4]; + int ksh1 = shls_slice[5]; + int lsh0 = shls_slice[6]; + + int ni = ao_loc[ish1] - ao_loc[ish0]; + int nj = ao_loc[jsh1] - ao_loc[jsh0]; + int nk = ao_loc[ksh1] - ao_loc[ksh0]; + + size_t nij = ni * nj; + size_t nkl = nk * (nk+1) / 2; + size_t neri = nij * nkl; + + int ish = ishp + ish0; + int jsh = jshp + jsh0; + int i0 = ao_loc[ish] - ao_loc[ish0]; + int j0 = ao_loc[jsh] - ao_loc[jsh0]; + eri += nkl * (i0 * nj + j0); + + int di = ao_loc[ish+1] - ao_loc[ish]; + int dj = ao_loc[jsh+1] - ao_loc[jsh]; + int dij = di * dj; + int k0, l0, dk, dl, dijk, dijkl; + int i, j, k, l, icomp; + int ksh, lsh, kshp, lshp; + int shls[4]; + dtype *eri0, *peri, *buf0, *pbuf, *cache; + + shls[0] = ish; + shls[1] = jsh; + + for (kshp = 0; kshp < ksh1-ksh0; kshp++) { + for (lshp = 0; lshp <= kshp; lshp++) { + ksh = kshp + ksh0; + lsh = lshp + lsh0; + shls[2] = ksh; + shls[3] = lsh; + k0 = ao_loc[ksh] - ao_loc[ksh0]; + l0 = ao_loc[lsh] - ao_loc[lsh0]; + dk = ao_loc[ksh+1] - ao_loc[ksh]; + dl = ao_loc[lsh+1] - ao_loc[lsh]; + dijk = dij * dk; + dijkl = dijk * dl; + cache = buf + dijkl * comp; + if ((*fprescreen)(shls, atm, bas, env) && + (*intor)(buf, NULL, shls, atm, natm, bas, nbas, env, cintopt, cache)) { + eri0 = eri + k0*(k0+1)/2+l0; + buf0 = buf; + for (icomp = 0; icomp < comp; icomp++) { + if (kshp > lshp) { + for (i = 0; i < di; i++) { + for (j = 0; j < dj; j++) { + peri = eri0 + nkl*(i*nj+j); + for (k = 0; k < dk; k++, peri+=k0+k) { + for (pbuf = buf0 + k*dij + j*di + i, + l = 0; l < dl; l++) { + peri[l] = pbuf[l*dijk]; + } } + } } + } else { + for (i = 0; i < di; i++) { + for (j = 0; j < dj; j++) { + peri = eri0 + nkl*(i*nj+j); + for (k = 0; k < dk; k++, peri+=k0+k) { + for (pbuf = buf0 + k*dij + j*di + i, + l = 0; l <= k; l++) { + peri[l] = pbuf[l*dijk]; + } } + } } + } + buf0 += dijkl; + eri0 += neri; + } + } else { + eri0 = eri + k0*(k0+1)/2+l0; + for (icomp = 0; icomp < comp; icomp++) { + if (kshp > lshp) { + for (i = 0; i < di; i++) { + for (j = 0; j < dj; j++) { + peri = eri0 + nkl*(i*nj+j); + for (k = 0; k < dk; k++, peri+=k0+k) { + for (l = 0; l < dl; l++) { + peri[l] = 0; + } } + } } + } else { + for (i = 0; i < di; i++) { + for (j = 0; j < dj; j++) { + peri = eri0 + nkl*(i*nj+j); + for (k = 0; k < dk; k++, peri+=k0+k) { + for (l = 0; l <= k; l++) { + peri[l] = 0; + } } + } } + } + eri0 += neri; + } + } + } } +} + +#ifdef __cplusplus +void GTOnr2e_fill_s4(int (*intor)(...), int (*fprescreen)(...), + dtype *eri, dtype *buf, int comp, int ishp, int jshp, + int *shls_slice, int *ao_loc, CINTOpt *cintopt, + int *atm, int natm, int *bas, int nbas, dtype *env) +#else +void GTOnr2e_fill_s4(int (*intor)(), int (*fprescreen)(), + dtype *eri, dtype *buf, int comp, int ishp, int jshp, + int *shls_slice, int *ao_loc, CINTOpt *cintopt, + int *atm, int natm, int *bas, int nbas, dtype *env) +#endif +{ + if (ishp < jshp) { + return; + } + + int ish0 = shls_slice[0]; + int ish1 = shls_slice[1]; + int jsh0 = shls_slice[2]; + + int ksh0 = shls_slice[4]; + int ksh1 = shls_slice[5]; + int lsh0 = shls_slice[6]; + + int ni = ao_loc[ish1] - ao_loc[ish0]; + + int nk = ao_loc[ksh1] - ao_loc[ksh0]; + + size_t nij = ni * (ni+1) / 2; + size_t nkl = nk * (nk+1) / 2; + size_t neri = nij * nkl; + + int ish = ishp + ish0; + int jsh = jshp + jsh0; + int i0 = ao_loc[ish] - ao_loc[ish0]; + int j0 = ao_loc[jsh] - ao_loc[jsh0]; + eri += nkl * (i0*(i0+1)/2 + j0); + + int di = ao_loc[ish+1] - ao_loc[ish]; + int dj = ao_loc[jsh+1] - ao_loc[jsh]; + int dij = di * dj; + int k0, l0, dk, dl, dijk, dijkl; + int i, j, k, l, icomp; + int ksh, lsh, kshp, lshp; + int shls[4]; + dtype *eri0, *peri0, *peri, *buf0, *pbuf, *cache; + + shls[0] = ish; + shls[1] = jsh; + + for (kshp = 0; kshp < ksh1-ksh0; kshp++) { + for (lshp = 0; lshp <= kshp; lshp++) { + ksh = kshp + ksh0; + lsh = lshp + lsh0; + shls[2] = ksh; + shls[3] = lsh; + k0 = ao_loc[ksh] - ao_loc[ksh0]; + l0 = ao_loc[lsh] - ao_loc[lsh0]; + dk = ao_loc[ksh+1] - ao_loc[ksh]; + dl = ao_loc[lsh+1] - ao_loc[lsh]; + dijk = dij * dk; + dijkl = dijk * dl; + cache = buf + dijkl * comp; + if ((*fprescreen)(shls, atm, bas, env) && + (*intor)(buf, NULL, shls, atm, natm, bas, nbas, env, cintopt, cache)) { + eri0 = eri + k0*(k0+1)/2+l0; + buf0 = buf; + for (icomp = 0; icomp < comp; icomp++) { + peri0 = eri0; + if (kshp > lshp && ishp > jshp) { + for (i = 0; i < di; i++, peri0+=nkl*(i0+i)) { + for (j = 0; j < dj; j++) { + peri = peri0 + nkl*j; + for (k = 0; k < dk; k++, peri+=k0+k) { + for (pbuf = buf0 + k*dij + j*di + i, + l = 0; l < dl; l++) { + peri[l] = pbuf[l*dijk]; + } } + } } + } else if (ish > jsh) { + for (i = 0; i < di; i++, peri0+=nkl*(i0+i)) { + for (j = 0; j < dj; j++) { + peri = peri0 + nkl*j; + for (k = 0; k < dk; k++, peri+=k0+k) { + for (pbuf = buf0 + k*dij + j*di + i, + l = 0; l <= k; l++) { + peri[l] = pbuf[l*dijk]; + } } + } } + } else if (ksh > lsh) { + for (i = 0; i < di; i++, peri0+=nkl*(i0+i)) { + for (j = 0; j <= i; j++) { + peri = peri0 + nkl*j; + for (k = 0; k < dk; k++, peri+=k0+k) { + for (pbuf = buf0 + k*dij + j*di + i, + l = 0; l < dl; l++) { + peri[l] = pbuf[l*dijk]; + } } + } } + } else { + for (i = 0; i < di; i++, peri0+=nkl*(i0+i)) { + for (j = 0; j <= i; j++) { + peri = peri0 + nkl*j; + for (k = 0; k < dk; k++, peri+=k0+k) { + for (pbuf = buf0 + k*dij + j*di + i, + l = 0; l <= k; l++) { + peri[l] = pbuf[l*dijk]; + } } + } } + } + buf0 += dijkl; + eri0 += neri; + } + } else { + eri0 = eri + k0*(k0+1)/2+l0; + buf0 = buf; + for (icomp = 0; icomp < comp; icomp++) { + peri0 = eri0; + if (kshp > lshp && ishp > jshp) { + for (i = 0; i < di; i++, peri0+=nkl*(i0+i)) { + for (j = 0; j < dj; j++) { + peri = peri0 + nkl*j; + for (k = 0; k < dk; k++, peri+=k0+k) { + for (l = 0; l < dl; l++) { + peri[l] = 0; + } } + } } + } else if (ish > jsh) { + for (i = 0; i < di; i++, peri0+=nkl*(i0+i)) { + for (j = 0; j < dj; j++) { + peri = peri0 + nkl*j; + for (k = 0; k < dk; k++, peri+=k0+k) { + for (l = 0; l <= k; l++) { + peri[l] = 0; + } } + } } + } else if (ksh > lsh) { + for (i = 0; i < di; i++, peri0+=nkl*(i0+i)) { + for (j = 0; j <= i; j++) { + peri = peri0 + nkl*j; + for (k = 0; k < dk; k++, peri+=k0+k) { + for (l = 0; l < dl; l++) { + peri[l] = 0; + } } + } } + } else { + for (i = 0; i < di; i++, peri0+=nkl*(i0+i)) { + for (j = 0; j <= i; j++) { + peri = peri0 + nkl*j; + for (k = 0; k < dk; k++, peri+=k0+k) { + for (l = 0; l <= k; l++) { + peri[l] = 0; + } } + } } + } + eri0 += neri; + } + } + } } +} + + +static int no_prescreen() +{ + return 1; +} + +#ifdef __cplusplus +void GTOnr2e_fill_drv(int (*intor)(...), void (*fill)(...), int (*fprescreen)(...), + dtype *eri, int comp, + int *shls_slice, int *ao_loc, CINTOpt *cintopt, + int *atm, int natm, int *bas, int nbas, dtype *env, int _WHICH_INTEGRAL) +#else +void GTOnr2e_fill_drv(int (*intor)(), void (*fill)(), int (*fprescreen)(), + dtype *eri, int comp, + int *shls_slice, int *ao_loc, CINTOpt *cintopt, + int *atm, int natm, int *bas, int nbas, dtype *env, _WHICH_INTEGRAL) +#endif +{ + WHICH_INTEGRAL = _WHICH_INTEGRAL; + //printf("GTOnr2e_fill_drv, comp=%d, which_integral=%d\n", comp, WHICH_INTEGRAL); + /*printf("integral %d\n", WHICH_INTEGRAL); + if (fprescreen == NULL) { + #ifdef __cplusplus + fprescreen = (int (*)(...))no_prescreen; + #else + fprescreen = no_prescreen; + #endif + }*/ + + const int ish0 = shls_slice[0]; + const int ish1 = shls_slice[1]; + const int jsh0 = shls_slice[2]; + const int jsh1 = shls_slice[3]; + const int nish = ish1 - ish0; + const int njsh = jsh1 - jsh0; + const int di = GTOmax_shell_dim(ao_loc, shls_slice, 4); + const int cache_size = 256;//GTOmax_cache_size(intor, shls_slice, 4, + // atm, natm, bas, nbas, env); + +#pragma omp parallel +{ + int ij, i, j; + #ifdef __cplusplus + //dtype *buf = new dtype[2048]; + dtype buf[256]; + #else + dtype *buf = malloc(sizeof(dtype) * (di*di*di*di*comp + cache_size)); + #endif +#pragma omp for nowait schedule(dynamic) + for (ij = 0; ij < nish*njsh; ij++) { + i = ij / njsh; + j = ij % njsh; + //printf("loop: %d\n", ij); + //(*fill)(intor, fprescreen, eri, buf, comp, i, j, shls_slice, + GTOnr2e_fill_s1(intor, fprescreen, eri, buf, comp, i, j, + shls_slice, ao_loc, cintopt, atm, natm, bas, nbas, env, WHICH_INTEGRAL); + } + //free(buf); +} +} + + + + +#define PLAIN 0 +#define HERMITIAN 1 +#define ANTIHERMI 2 +#define SYMMETRIC 3 + +#define BLOCK_DIM 104 + +#define TRIU_LOOP(I, J) \ + for (j0 = 0; j0 < n; j0+=BLOCK_DIM) \ + for (I = 0, j1 = MIN(j0+BLOCK_DIM, n); I < j1; I++) \ + for (J = MAX(I,j0); J < j1; J++) + +void NPdsymm_triu(int n, dtype *mat, int hermi) +{ + size_t i, j, j0, j1; + + if (hermi == HERMITIAN || hermi == SYMMETRIC) { + TRIU_LOOP(i, j) { + mat[i*n+j] = mat[j*n+i]; + } + } else { + TRIU_LOOP(i, j) { + mat[i*n+j] = -mat[j*n+i]; + } + } +} + +#ifdef __cplusplus +//void GTOint2c(int (*intor)(...), dtype *mat, int comp, int hermi, +void GTOint2c(int (*intor)(dtype *out, FINT *dims, FINT *shls, + FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache), dtype *mat, int comp, int hermi, + int *shls_slice, int *ao_loc, CINTOpt *opt, + int *atm, int natm, int *bas, int nbas, dtype *env) +#else +void GTOint2c(int (*intor)(), dtype *mat, int comp, int hermi, + int *shls_slice, int *ao_loc, CINTOpt *opt, + int *atm, int natm, int *bas, int nbas, dtype *env) +#endif +{ + //printf("ish0 jsh0 %d %d\n", shls_slice[0], shls_slice[2]); + const int ish0 = shls_slice[0]; + const int ish1 = shls_slice[1]; + const int jsh0 = shls_slice[2]; + const int jsh1 = shls_slice[3]; + const int nish = ish1 - ish0; + const int njsh = jsh1 - jsh0; + const size_t naoi = ao_loc[ish1] - ao_loc[ish0]; + const size_t naoj = ao_loc[jsh1] - ao_loc[jsh0]; + const int cache_size = 128;//GTOmax_cache_size(intor, shls_slice, 2, atm, natm, bas, nbas, env); + +/*#ifdef __POPC__ +#pragma omp parallel +{ +#endif*/ + int dims[2]= {(int)naoi, (int)naoj}; + int ish, jsh, ij, i0, j0; + int shls[2]; + #ifdef __cplusplus + //dtype cache[128]; + dtype cache[128]; + #else + dtype *cache = malloc(sizeof(dtype) * cache_size); + #endif + +/*#ifdef __POPC__ +#else +#pragma omp for schedule(dynamic, 4) +#endif*/ + + /*printf("[-1] "); + for (int i = 0; i < 12; i++){ + printf("%f ", mat[i]); + } + printf("\n");*/ + + + + for (ij = 0; ij < nish*njsh; ij++) { + //printf("[%d / %d]\n", ij, nish*njsh); + ish = ij / njsh; + jsh = ij % njsh; + if (hermi != PLAIN && ish > jsh) { + continue; + } + + ish += ish0; + jsh += jsh0; + //printf("ish jsh %d %d\n", ish, jsh); + shls[0] = ish; + shls[1] = jsh; + //printf("shls[] %d %d \n", shls[0], shls[1]); + //printf("%d %d\n", ish, jsh); + i0 = ao_loc[ish] - ao_loc[ish0]; + j0 = ao_loc[jsh] - ao_loc[jsh0]; + + + (*intor)(mat+j0*naoi+i0, dims, shls, atm, natm, bas, nbas, env, opt, cache); + + /*printf("[%d] ", j0*naoi+i0); + for (int i = 0; i < 5; i++){ + printf("%f ", mat[i]); + } + printf("\n"); + return; */ + + //int1e_kin_sph(mat+j0*naoi+i0, dims, shls, atm, natm, bas, nbas, env, opt, cache); + //printf("%f\n", (mat+j0*naoi+i0)[0]); + /*for (int asd = 0; asd < 12; asd++){ + printf("%f ", mat[asd]); + } + printf("\n");*/ + + } + //free(cache); + +/*#ifdef __POPC__ +#else +} +#endif*/ + if (hermi != PLAIN) { + int ic; + for (ic = 0; ic < comp; ic++) { + NPdsymm_triu(naoi, mat+ic*naoi*naoi, hermi); + } + } + + /*printf("[D] "); + for (int i = 0; i < 12; i++){ + printf("%f ", mat[i]); + }*/ +} + + + +#ifdef __cplusplus +} +#endif diff --git a/pyscf_ipu/electron_repulsion/popcint/libcint.cpp b/pyscf_ipu/electron_repulsion/popcint/libcint.cpp new file mode 100644 index 0000000..b6b8d18 --- /dev/null +++ b/pyscf_ipu/electron_repulsion/popcint/libcint.cpp @@ -0,0 +1,162 @@ +#include +#include +#include +#include +#include +#include +#include "poplar/TileConstants.hpp" +#include + +using namespace poplar; + +#ifdef __IPU__ +// Use the IPU intrinsics +#include +#include +#define NAMESPACE ipu +#else +// Use the std functions +#include +#define NAMESPACE std +#endif + +#include "libcint.c" + + +class Grad : public Vertex { +public: + //"mat", "shls_slice", "ao_loc", "atm", "bas", "env" + Input> mat; + Input> shls_slice; + Input> ao_loc; + Input> atm; + Input> bas; + Input> env; + Input> natm; + Input> nbas; + Input> which_integral; + + Output> out; + + bool compute() { + float _env[200]; + int _bas[200]; + int _atm[200]; + int _shls_slice[200]; + int _ao_loc[200]; + float _mat[mat.size()]; + + for (int i = 0; i < 200; i++){ + _env[i]=0; + _bas[i]=0; + _atm[i]=0; + _shls_slice[i]=0; + _ao_loc[i]=0; + } + + for (int i = 0; i < env.size(); i++){ _env[i] = env.data()[i]; } + for (int i = 0; i < bas.size(); i++){ _bas[i] = bas.data()[i]; } + for (int i = 0; i < atm.size(); i++){ _atm[i] = atm.data()[i]; } + for (int i = 0; i < shls_slice.size(); i++){ _shls_slice[i] = shls_slice.data()[i]; } + for (int i = 0; i < ao_loc.size(); i++){ _ao_loc[i] = ao_loc.data()[i]; } + + + if (which_integral.data()[0] == INT1E_KIN){ + GTOint2c( + (int (*)(dtype *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache)) + int1e_kin_sph, out.data(), 1, 0, _shls_slice, _ao_loc, NULL, _atm, natm.data()[0], _bas, nbas.data()[0], _env); + } + else if (which_integral.data()[0] == INT1E_NUC){ + GTOint2c( + (int (*)(dtype *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache)) + int1e_nuc_sph, out.data(), 1, 0, _shls_slice, _ao_loc, NULL, _atm, natm.data()[0], _bas, nbas.data()[0], _env); + } + else if (which_integral.data()[0] == INT1E_OVLP){ + GTOint2c( + (int (*)(dtype *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache)) + int1e_ovlp_sph, out.data(), 1, 0, _shls_slice, _ao_loc, NULL, _atm, natm.data()[0], _bas, nbas.data()[0], _env); + } + if (which_integral.data()[0] == INT1E_OVLP_IP){ + GTOint2c( + (int (*)(dtype *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache)) + int1e_ipovlp_sph, out.data(), 3, 0, _shls_slice, _ao_loc, NULL, _atm, natm.data()[0], _bas, nbas.data()[0], _env); + } + else if (which_integral.data()[0] == INT1E_KIN_IP){ + GTOint2c( + (int (*)(dtype *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache)) + int1e_ipkin_sph, out.data(), 3, 0, _shls_slice, _ao_loc, NULL, _atm, natm.data()[0], _bas, nbas.data()[0], _env); + } + else if (which_integral.data()[0] == INT1E_NUC_IP){ + GTOint2c( + (int (*)(dtype *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache)) + int1e_ipnuc_sph, out.data(), 3, 0, _shls_slice, _ao_loc, NULL, _atm, natm.data()[0], _bas, nbas.data()[0], _env); + } + + + + return true; + } +}; + + + + + +class Int2e : public Vertex { +public: + //"mat", "shls_slice", "ao_loc", "atm", "bas", "env" + Input> mat; + Input> shls_slice; + Input> ao_loc; + Input> atm; + Input> bas; + Input> env; + Input> natm; + Input> nbas; + Input> which_integral; + Input> comp; + + Output> out; + + bool compute() { + + + float _env[200]; + int _bas[200]; + int _atm[200]; + int _shls_slice[200]; + int _ao_loc[200]; + float _mat[mat.size()]; + + for (int i = 0; i < 200; i++){ + _env[i]=0; + _bas[i]=0; + _atm[i]=0; + _shls_slice[i]=0; + _ao_loc[i]=0; + } + + for (int i = 0; i < env.size(); i++){ _env[i] = env.data()[i]; } + for (int i = 0; i < bas.size(); i++){ + //if (i < 10) printf("bas[%d]=%d", i, bas.data()[i]); + _bas[i] = bas.data()[i]; + } + for (int i = 0; i < atm.size(); i++){ _atm[i] = atm.data()[i]; } + for (int i = 0; i < shls_slice.size(); i++){ _shls_slice[i] = shls_slice.data()[i]; } + for (int i = 0; i < ao_loc.size(); i++){ _ao_loc[i] = ao_loc.data()[i]; } + + + GTOnr2e_fill_drv( + (int (*)(...))int2e_sph, + (void (*)(...))GTOnr2e_fill_s1, + NULL, + out.data(), comp.data()[0], _shls_slice, _ao_loc, NULL, + _atm, natm.data()[0], + _bas, nbas.data()[0], + _env, which_integral.data()[0] + ); + + + return true; + } +}; diff --git a/pyscf_ipu/electron_repulsion/popcint/libcint.py b/pyscf_ipu/electron_repulsion/popcint/libcint.py new file mode 100644 index 0000000..64c6862 --- /dev/null +++ b/pyscf_ipu/electron_repulsion/popcint/libcint.py @@ -0,0 +1,353 @@ +# Copyright (c) 2023 Graphcore Ltd. All rights reserved. +# [x] Refactor into {def int2e_sph, def int1e_nuc, ...}. +# [ ] Add tile-mapping of integral computation. +# [ ] Consider how to interface this code into nanoDFT. +# [ ] Remove hard-coding of tensor (i.e. move shape computation to python/jax.trace). +import os +import pyscf +import numpy as np +import ctypes +import ctypes +import numpy +from pyscf import lib +from icecream import ic +from functools import partial +import os.path as osp +import jax +import jax.numpy as jnp + +libcgto = numpy.ctypeslib.load_library("libcint.so", "") + +ANG_OF = 1 +NPRIM_OF = 2 +NCTR_OF = 3 +KAPPA_OF = 4 +PTR_EXP = 5 +PTR_COEFF = 6 +BAS_SLOTS = 8 +NGRIDS = 11 +PTR_GRIDS = 12 + +INT1E_KIN = 0 +INT1E_NUC = 1 +INT1E_OVLP = 2 +INT1E_KIN_IP = 3 +INT1E_NUC_IP = 4 +INT1E_OVLP_IP = 5 +INT2E_SPH = 6 +INT2E_IP1_SPH = 7 + +def make_loc(bas, key): + if 'cart' in key: + l = bas[:,ANG_OF] + dims = (l+1)*(l+2)//2 * bas[:,NCTR_OF] + elif 'sph' in key: + dims = (bas[:,ANG_OF]*2+1) * bas[:,NCTR_OF] + else: # spinor + l = bas[:,ANG_OF] + k = bas[:,KAPPA_OF] + dims = (l*4+2) * bas[:,NCTR_OF] + dims[k<0] = (l[k<0] * 2 + 2) * bas[k<0,NCTR_OF] + dims[k>0] = (l[k>0] * 2 ) * bas[k>0,NCTR_OF] + + ao_loc = numpy.empty(len(dims)+1, dtype=numpy.int32) + ao_loc[0] = 0 + dims.cumsum(dtype=numpy.int32, out=ao_loc[1:]) + return ao_loc + +def getints2c(intor_name, N, atm, bas, env, shls_slice=None, comp=1, hermi=0, + ao_loc=None, cintopt=None, out=None): + natm = atm.shape[0] + nbas = bas.shape[0] + shls_slice = (0, nbas, 0, nbas) + ao_loc = make_loc(bas, intor_name) + + shape = (N, N, comp) + prefix = 'GTO' + + dtype = numpy.double + drv_name = prefix + 'int2c' + + #mat = numpy.ndarray(shape, dtype, out, order='F') + mat = numpy.zeros(shape, dtype=dtype, order="F")#, dtype, out, order='F') + cintopt = None + + # type + float32 = "#define dtype float" in open("libcint.c", "r").read() + if float32: + mat = mat.astype(np.float32) + env = env.astype(np.float32) + + fn = getattr(libcgto, drv_name) + fn(getattr(libcgto, intor_name), mat.ctypes.data_as(ctypes.c_void_p), + ctypes.c_int(comp), ctypes.c_int(hermi), + (ctypes.c_int*4)(*(shls_slice[:4])), + ao_loc.ctypes.data_as(ctypes.c_void_p), cintopt, + atm.ctypes.data_as(ctypes.c_void_p), ctypes.c_int(natm), + bas.ctypes.data_as(ctypes.c_void_p), ctypes.c_int(nbas), + env.ctypes.data_as(ctypes.c_void_p)) + + mat = numpy.rollaxis(mat, -1, 0) + if comp == 1: + mat = mat[0] + return mat + +def cpu_intor1e(self, intor, N, comp=None, hermi=0, aosym='s1', out=None, shls_slice=None, grids=None): + return getints2c(intor+"_sph", N, self._atm, self._bas, self._env, shls_slice, comp, hermi, None, None, out) + +@partial(jax.jit, backend="ipu", static_argnums=(0,1,2,3,4,5,6,7,8)) +def ipu_intor1e(self, intor, which_integral, N, comp=None, hermi=0, aosym='s1', out=None, shls_slice=None, grids=None): + from tessellate_ipu import create_ipu_tile_primitive, ipu_cycle_count, tile_map, tile_put_sharded, tile_put_replicated + vertex_filename = osp.join(osp.dirname(__file__), "libcint.cpp") + #mat, shls_slice, ao_loc, atm, bas, env + grad = create_ipu_tile_primitive( + "Grad" , + "Grad" , + inputs=["mat", "shls_slice", "ao_loc", "atm", "bas", "env", "natm", "nbas", "which_integral"], + outputs={"out": 0}, + gp_filename=vertex_filename, + perf_estimate=100, + ) + + + intor_name, N, atm, bas, env, shls_slice, comp, hermi, ao_loc, cintopt, out=\ + intor+"_sph", N, self._atm, self._bas, self._env, shls_slice, comp, hermi, None, None, out + + natm = atm.shape[0] + nbas = bas.shape[0] + shls_slice = (0, nbas, 0, nbas) + ao_loc = make_loc(bas, intor_name) + + shape = (N, N, comp) + + dtype = numpy.double + + mat = numpy.ndarray(shape, dtype, out, order='F') + + # type + float32 = "#define dtype float" in open("libcint.c", "r").read() + if float32: + mat = mat.astype(np.float32) + env = env.astype(np.float32) + + if comp == 3: + mat = np.transpose(np.zeros(shape), (2,0,1)) + else: + mat = np.zeros(shape) + + mat = tile_put_replicated(np.array(mat, dtype=jnp.float32), (1,)) + shls_slice = tile_put_replicated(np.array(shls_slice[:4], dtype=jnp.int32), (1,)) + ao_loc = tile_put_replicated(np.array(ao_loc, dtype=jnp.int32), (1,)) + atm = tile_put_replicated(np.array(atm, dtype=jnp.int32), (1,)) + bas = tile_put_replicated(np.array(bas, dtype=jnp.int32), (1,)) + env = tile_put_replicated(np.array(env, dtype=jnp.float32), (1,)) + natm = tile_put_replicated(np.array(natm, dtype=jnp.int32), (1,)) + nbas = tile_put_replicated(np.array(nbas, dtype=jnp.int32), (1,)) + + which_integral = tile_put_replicated(np.array(which_integral, dtype=jnp.int32), (1,)) + + value = tile_map(grad, mat, shls_slice, ao_loc, atm, bas, env, natm, nbas, which_integral) + + result = value.array[0] + + return result + +def cpu_getints4c(intor_name, atm, bas, env, N, shls_slice=None, comp=1, + aosym='s1', ao_loc=None, cintopt=None, out=None, which_integral=-1): + c_atm = atm.ctypes.data_as(ctypes.c_void_p) + c_bas = bas.ctypes.data_as(ctypes.c_void_p) + natm = atm.shape[0] + nbas = bas.shape[0] + ao_loc = make_loc(bas, intor_name) + + shls_slice = (0, nbas, 0, nbas, 0, nbas, 0, nbas) + + shape = [comp, N, N, N, N] + + drv = libcgto.GTOnr2e_fill_drv + fill = getattr(libcgto, 'GTOnr2e_fill_'+aosym) + #out = numpy.ndarray(shape, buffer=out) + out = numpy.zeros(shape) + + # type + float32 = "#define dtype float" in open("libcint.c", "r").read() + if float32: + out = out.astype(np.float32) + env = env.astype(np.float32) + + c_env = env.ctypes.data_as(ctypes.c_void_p) + + cintopt = None + prescreen = lib.c_null_ptr() + drv(getattr(libcgto, intor_name), fill, prescreen, + out.ctypes.data_as(ctypes.c_void_p), ctypes.c_int(comp), + (ctypes.c_int*8)(*shls_slice), + ao_loc.ctypes.data_as(ctypes.c_void_p), cintopt, + c_atm, ctypes.c_int(natm), c_bas, ctypes.c_int(nbas), c_env, which_integral) + + if comp == 1: + out = out[0] + return out + +def cpu_intor2e(self, intor, N, comp=None, hermi=0, aosym='s1', out=None, shls_slice=None, grids=None, which_integral=-1): + return cpu_getints4c(intor, self._atm, self._bas, self._env, N, None, comp, "s1", None, None, None, which_integral) + +def ipu_getints4c(intor_name, atm, bas, env, N, shls_slice=None, comp=1, + aosym='s1', ao_loc=None, cintopt=None, out=None, which_integral=-1): + natm = atm.shape[0] + nbas = bas.shape[0] + + shls_slice = (0, nbas, 0, nbas, 0, nbas, 0, nbas) + + shape = [comp, N, N, N, N] + + drv = libcgto.GTOnr2e_fill_drv + fill = getattr(libcgto, 'GTOnr2e_fill_'+aosym) + out = numpy.ndarray(shape, buffer=out) + + # type + float32 = "#define dtype float" in open("libcint.c", "r").read() + if float32: + out = out.astype(np.float32) + env = env.astype(np.float32) + + + from tessellate_ipu import create_ipu_tile_primitive, ipu_cycle_count, tile_map, tile_put_sharded, tile_put_replicated + vertex_filename = osp.join(osp.dirname(__file__), "libcint.cpp") + grad = create_ipu_tile_primitive( + "Int2e" , + "Int2e" , + inputs=["mat", "shls_slice", "ao_loc", "atm", "bas", "env", "natm", "nbas", "which_integral", "comp"], + outputs={"out": 0}, + gp_filename=vertex_filename, + perf_estimate=100, + ) + + natm = atm.shape[0] + nbas = bas.shape[0] + + prefix = 'GTO' + + float32 = "#define dtype float" in open("libcint.c", "r").read() + if float32: + out = out.astype(np.float32) + env = env.astype(np.float32) + + + out = tile_put_replicated(jnp.array(out, dtype=jnp.float32), (1,)) + shls_slice = tile_put_replicated(jnp.array(shls_slice, dtype=jnp.int32), (1,)) + ao_loc = tile_put_replicated(jnp.array(ao_loc, dtype=jnp.int32), (1,)) + atm = tile_put_replicated(jnp.array(atm, dtype=jnp.int32), (1,)) + bas = tile_put_replicated(jnp.array(bas, dtype=jnp.int32), (1,)) + env = tile_put_replicated(jnp.array(env, dtype=jnp.float32), (1,)) + natm = tile_put_replicated(jnp.array(natm, dtype=jnp.int32), (1,)) + nbas = tile_put_replicated(jnp.array(nbas, dtype=jnp.int32), (1,)) + comp = tile_put_replicated(jnp.array(comp, dtype=jnp.int32), (1,)) + + which_integral = tile_put_replicated(np.array(which_integral, dtype=jnp.int32), (1,)) + + value = tile_map(grad, out, shls_slice, ao_loc, atm, bas, env, natm, nbas, which_integral, comp) + + out = value.array + + if comp == 1: + out = out[0] + return out + +def ipu_intor2e(self, intor, N, comp=None, hermi=0, aosym='s1', out=None, shls_slice=None, grids=None, which_integral=-1): + ao_loc = make_loc(mol._bas, intor) + return np.asarray(jax.jit(ipu_getints4c, static_argnums=(0,4,5,6,7,9,10,11)) + (intor, self._atm, self._bas, self._env, N, None, comp, "s1", ao_loc, None, None, which_integral)) + + +if __name__ == "__main__": + import argparse + parser = argparse.ArgumentParser(prog='popcint', description='Libcint compiled to poplar. ') + parser.add_argument('-nuc', action="store_true") + parser.add_argument('-kin', action="store_true") + parser.add_argument('-ovlp', action="store_true") + parser.add_argument('-eri', action="store_true") + parser.add_argument('-nucgrad', action="store_true") + parser.add_argument('-kingrad', action="store_true") + parser.add_argument('-ovlpgrad', action="store_true") + parser.add_argument('-erigrad', action="store_true") + parser.add_argument('-all', action="store_true") + parser.add_argument("-basis", type=str, default="sto3g") + args = parser.parse_args() + + mol = pyscf.gto.Mole(atom="H 0 0 0; H 0 0 1; ", basis=args.basis) + mol.build() + N = mol.nao_nr() + print("[N=%i]"%N) + + def test(truth, us, str): + error = np.max(us.reshape(-1)-truth.reshape(-1)) + print(str, error) + if error > 1e-6: + print(us.reshape(-1)) + print(truth.reshape(-1)) + + if args.nuc or args.all: + print("\n[Nuclear Integral]") + us = cpu_intor1e(mol, 'int1e_nuc', N, comp=1) + truth = mol.intor('int1e_nuc', comp=1) + test(us, truth, "CPU: \t") + us = np.asarray( ipu_intor1e(mol, "int1e_nuc", INT1E_NUC, N, 1)) + test(us, truth, "IPU: \t") + + if args.kin or args.all: + print("\n[Kinetic Integral]") + us = cpu_intor1e(mol, 'int1e_kin', N, comp=1) + truth = mol.intor('int1e_kin', comp=1) + test(us, truth, "CPU: \t") + us = np.asarray( ipu_intor1e(mol, "int1e_kin", INT1E_KIN, N, 1)) + test(us, truth, "IPU: \t") + + if args.ovlp or args.all: + print("\n[Overlap Integral]") + us = cpu_intor1e(mol, 'int1e_ovlp', N, comp=1) + truth = mol.intor('int1e_ovlp', comp=1) + test(us, truth, "CPU: \t") + us = np.asarray( ipu_intor1e(mol, "int1e_ovlp", INT1E_OVLP, N, 1)) + test(us, truth, "IPU: \t") + + if args.nucgrad or args.all: + print("\n[Grad Nuclear]") + us = - cpu_intor1e(mol, 'int1e_ipnuc', N, comp=3) + truth = - mol.intor('int1e_ipnuc', comp=3) + test(us, truth, "CPU: \t") + us = - np.transpose(np.asarray( ipu_intor1e(mol, "int1e_ipnuc", INT1E_NUC_IP, N, 3)), (0,2,1)) + test(us, truth, "IPU: \t") + + if args.kingrad or args.all: + print("\n[Grad Kinetic]") + us = - cpu_intor1e(mol, 'int1e_ipkin', N, comp=3) + truth = - mol.intor('int1e_ipkin', comp=3) + test(us, truth, "CPU: \t") + us = - np.transpose(np.asarray( ipu_intor1e(mol, "int1e_ipkin", INT1E_KIN_IP, N, 3)), (0,2,1)) + test(us, truth, "IPU: \t") + + if args.ovlpgrad or args.all: + print("\n[Grad Overlap]") + us = - cpu_intor1e(mol, 'int1e_ipovlp', N, comp=3) + truth = - mol.intor('int1e_ipovlp', comp=3) + test(us, truth, "CPU: \t") + us = - np.transpose(np.asarray( ipu_intor1e(mol, "int1e_ipovlp", INT1E_OVLP_IP, N, 3)), (0,2,1)) + test(us, truth, "IPU: \t") + + if args.eri or args.all: + print("\n[Electron Repulsion Integral]") + truth = mol.intor("int2e_sph") + us = cpu_intor2e(mol, "int2e_sph", N, 1, which_integral=INT2E_SPH) + test(us, truth, "CPU: \t") + us = ipu_intor2e(mol, "int2e_sph", N, 1, which_integral=INT2E_SPH) + test(us, truth, "IPU: \t") + + if args.erigrad or args.all: + print("\n[Grad of Electron Repulsion Integral]") + truth = mol.intor("int2e_ip1_sph") + us = cpu_intor2e(mol, "int2e_ip1_sph", N, 3, which_integral=INT2E_IP1_SPH) + test(us, truth, "CPU: \t") + us = ipu_intor2e(mol, "int2e_ip1_sph", N, 3, which_integral=INT2E_IP1_SPH) + test(us, truth, "IPU: \t") + diff --git a/pyscf_ipu/electron_repulsion/popcint/libcint.sh b/pyscf_ipu/electron_repulsion/popcint/libcint.sh new file mode 100755 index 0000000..32ee3b9 --- /dev/null +++ b/pyscf_ipu/electron_repulsion/popcint/libcint.sh @@ -0,0 +1,7 @@ +clear +rm libcint.so + +cc _libcint.c -shared -fpic -o libcint.so -lpoplar -lpoputil -fpermissive +echo "Done compiling. Calling C code from python. " + +XLA_IPU_PLATFORM_DEVICE_COUNT=1 TF_POPLAR_FLAGS=--show_progress_bar=true python libcint.py diff --git a/pyscf_ipu/electron_repulsion/popcint/readme.MD b/pyscf_ipu/electron_repulsion/popcint/readme.MD new file mode 100644 index 0000000..cc0e252 --- /dev/null +++ b/pyscf_ipu/electron_repulsion/popcint/readme.MD @@ -0,0 +1,84 @@ +# popcint +Libcint (manually) compiled to IPU implementing + +``` +mol.intor("int1e_nuc") # nuclear integral +mol.intor("int1e_kin") # kinetic integral +mol.intor("int1e_ovlp") # overlap integral + +mol.intor("int1e_ipnuc") # gradient of nuclear integral +mol.intor("int1e_ipkin") # gradient of kinetic integral +mol.intor("int1e_ipovlp") # gradient of overlap integral + +mol.intor("int2e_sph") # electron repulsion integral +mol.intor("int2e_ip1_sph") # gradient (ip1) of electron repulsion integral +``` + +You can test all integrals with `./cpp_libcint.sh -all`. The C++ plumbing to run all integrals is in place and all (but kinetic) pass a simple H2 test-case in STO3G. The test case compiles libcint.c to CPU w/ G++ and then IPU using tesselate. + +``` +> ./cpp_libcint.sh -all + +Compiling with C++ +Done compiling. Calling C code from python. +[N=2] + +[Nuclear Integral] +CPU: 2.763163926555734e-07 +Compiling module jit_ipu_intor1e.0: +[##################################################] 100% Compilation Finished [Elapsed: 00:00:15.6] +IPU: 2.763163926555734e-07 + +[Kinetic Integral] +CPU: -1.8022852765753328e-08 +Compiling module jit_ipu_intor1e.1: +[##################################################] 100% Compilation Finished [Elapsed: 00:00:15.9] +IPU: -1.05722721688295e-08 + +[Overlap Integral] +CPU: -1.2445099606406274e-07 +Compiling module jit_ipu_intor1e.2: +[##################################################] 100% Compilation Finished [Elapsed: 00:00:16.0] +IPU: -6.484635128867211e-08 + +[Grad Nuclear] +CPU: 7.246001532124069e-08 +Compiling module jit_ipu_intor1e.3: +[##################################################] 100% Compilation Finished [Elapsed: 00:00:15.8] +IPU: 7.246001532124069e-08 + +[Grad Kinetic] +CPU: 0.22741775584087665 +[ 0. -0. -0. 0. 0. -0. + -0. 0. 0. 0.19630939 -0.19630939 0. ] +[-0.0000000e+00 5.6303712e-04 -5.6303712e-04 -0.0000000e+00 + -1.4645594e-01 2.4947241e-02 -2.2242269e-02 1.6426709e-01 + -0.0000000e+00 -3.1108368e-02 -1.6386819e-01 9.0011621e-01] +Compiling module jit_ipu_intor1e.4: +[##################################################] 100% Compilation Finished [Elapsed: 00:00:15.8] +T[1.2]: inside CINTset_pairdata +T[1.2]: inside CINTset_pairdata +IPU: 0.1963094174861908 +[ 0. -0. -0. 0. 0. -0. + -0. 0. 0. 0.19630939 -0.19630939 0. ] +[-0. -0. -0. -0. -0. -0. + -0. -0. -0.19630942 -0. -0. -0. ] + +[Grad Overlap] +CPU: 6.077975783780332e-08 +Compiling module jit_ipu_intor1e.5: +[##################################################] 100% Compilation Finished [Elapsed: 00:00:15.5] +IPU: 6.077975783780332e-08 + +[Electron Repulsion Integral] +CPU: -4.443460513425812e-08 +Compiling module jit_ipu_getints4c.6: +[##################################################] 100% Compilation Finished [Elapsed: 00:00:15.8] +IPU: -2.953344391265489e-08 + +[Grad of Electron Repulsion Integral] +CPU: 1.341920186359591e-07 +Compiling module jit_ipu_getints4c.7: +[##################################################] 100% Compilation Finished [Elapsed: 00:00:15.6] +IPU: 1.1929085744211143e-07 +``` \ No newline at end of file From 9cf216fa069f01dbb521baa299ecff7eccc551b1 Mon Sep 17 00:00:00 2001 From: alexandermath Date: Sat, 30 Sep 2023 20:00:18 +0000 Subject: [PATCH 17/27] changing folder name --- .../electron_repulsion/libcint/cpp_libcint.sh | 9 - pyscf_ipu/electron_repulsion/libcint/libcint | 1 - .../electron_repulsion/libcint/libcint.c | 28673 ---------------- .../electron_repulsion/libcint/libcint.cpp | 162 - .../electron_repulsion/libcint/libcint.py | 353 - .../electron_repulsion/libcint/readme.MD | 84 - 6 files changed, 29282 deletions(-) delete mode 100755 pyscf_ipu/electron_repulsion/libcint/cpp_libcint.sh delete mode 160000 pyscf_ipu/electron_repulsion/libcint/libcint delete mode 100644 pyscf_ipu/electron_repulsion/libcint/libcint.c delete mode 100644 pyscf_ipu/electron_repulsion/libcint/libcint.cpp delete mode 100644 pyscf_ipu/electron_repulsion/libcint/libcint.py delete mode 100644 pyscf_ipu/electron_repulsion/libcint/readme.MD diff --git a/pyscf_ipu/electron_repulsion/libcint/cpp_libcint.sh b/pyscf_ipu/electron_repulsion/libcint/cpp_libcint.sh deleted file mode 100755 index 2eff23f..0000000 --- a/pyscf_ipu/electron_repulsion/libcint/cpp_libcint.sh +++ /dev/null @@ -1,9 +0,0 @@ -clear -rm libcint.so - -echo "Compiling with C++" -g++ libcint.c -shared -fpic -fpermissive -o libcint.so -lpoplar -lpoputil -echo "Done compiling. Calling C code from python. " - -#POPLAR_ENGINE_OPTIONS="{ \"autoReport.outputExecutionProfile\": \"true\", \"autoReport.directory\": \"profs/\" }" JAX_IPU_USE_MODEL=1 progress_bar=true python libcint.py -POPLAR_ENGINE_OPTIONS="{ \"autoReport.outputExecutionProfile\": \"true\", \"autoReport.directory\": \"profs/\" }" XLA_IPU_PLATFORM_DEVICE_COUNT=1 TF_POPLAR_FLAGS=--show_progress_bar=true python libcint.py $@ diff --git a/pyscf_ipu/electron_repulsion/libcint/libcint b/pyscf_ipu/electron_repulsion/libcint/libcint deleted file mode 160000 index 653d8c9..0000000 --- a/pyscf_ipu/electron_repulsion/libcint/libcint +++ /dev/null @@ -1 +0,0 @@ -Subproject commit 653d8c941d40451c3c246d4f403ae08afb304960 diff --git a/pyscf_ipu/electron_repulsion/libcint/libcint.c b/pyscf_ipu/electron_repulsion/libcint/libcint.c deleted file mode 100644 index b259c53..0000000 --- a/pyscf_ipu/electron_repulsion/libcint/libcint.c +++ /dev/null @@ -1,28673 +0,0 @@ -// Copyright (c) 2023 Graphcore Ltd. All rights reserved. -#ifdef __cplusplus -extern "C" { -#endif - -#include -#include - -#ifdef __POPC__ -#else - #include -#endif - -#define dtype float -#define print false - -#define CINT_VERSION 6.0.0 -#define CINT_SOVERSION @cint_SOVERSION - -#ifdef I8 -#include -#define FINT int //int -#else -#define FINT int//int -#endif - -#ifdef CACHE_SIZE_I8 -#include -#define CACHE_SIZE_T int64_t -#else -#define CACHE_SIZE_T int64_t -#endif - -#define PTR_EXPCUTOFF 0 -#define PTR_COMMON_ORIG 1 -#define PTR_RINV_ORIG 4 -#define PTR_RINV_ZETA 7 -#define PTR_RANGE_OMEGA 8 -#define PTR_F12_ZETA 9 -#define PTR_GTG_ZETA 10 -#define NGRIDS 11 -#define PTR_GRIDS 12 -#define PTR_ENV_START 20 - - -#define CHARGE_OF 0 -#define PTR_COORD 1 -#define NUC_MOD_OF 2 -#define PTR_ZETA 3 -#define PTR_FRAC_CHARGE 4 -#define RESERVE_ATMSLOT 5 -#define ATM_SLOTS 6 - - -#define ATOM_OF 0 -#define ANG_OF 1 -#define NPRIM_OF 2 -#define NCTR_OF 3 -#define KAPPA_OF 4 -#define PTR_EXP 5 -#define PTR_COEFF 6 -#define RESERVE_BASLOT 7 -#define BAS_SLOTS 8 - - -#define POSX 0 -#define POSY 1 -#define POSZ 2 -#define POS1 3 - - -#define POSXX 0 -#define POSYX 1 -#define POSZX 2 -#define POS1X 3 -#define POSXY 4 -#define POSYY 5 -#define POSZY 6 -#define POS1Y 7 -#define POSXZ 8 -#define POSYZ 9 -#define POSZZ 10 -#define POS1Z 11 -#define POSX1 12 -#define POSY1 13 -#define POSZ1 14 -#define POS11 15 - - -#define TSRX 0 -#define TSRY 1 -#define TSRZ 2 -#define TSRXX 0 -#define TSRXY 1 -#define TSRXZ 2 -#define TSRYX 3 -#define TSRYY 4 -#define TSRYZ 5 -#define TSRZX 6 -#define TSRZY 7 -#define TSRZZ 8 - - -#define MXRYSROOTS 32 -#define ANG_MAX 15 -#define LMAX1 16 -#define CART_MAX 136 -#define SHLS_MAX 1048576 -#define NPRIM_MAX 64 -#define NCTR_MAX 64 - -#define POINT_NUC 1 -#define GAUSSIAN_NUC 2 -#define FRAC_CHARGE_NUC 3 - -#define bas(SLOT,I) bas[BAS_SLOTS * (I) + (SLOT)] -#define atm(SLOT,I) atm[ATM_SLOTS * (I) + (SLOT)] - -#if !defined HAVE_DEFINED_CINTOPT_H -#define HAVE_DEFINED_CINTOPT_H -typedef struct { - dtype rij[3]; - dtype eij; - dtype cceij; -} PairData; -typedef struct { - FINT **index_xyz_array; - FINT **non0ctr; - FINT **sortedidx; - FINT nbas; - dtype **log_max_coeff; - PairData **pairdata; -} CINTOpt; - - -#define HAVE_DEFINED_CINTENVVARS_H -typedef struct { - FINT *atm; - FINT *bas; - dtype *env; - FINT *shls; - FINT natm; - FINT nbas; - - FINT i_l; - FINT j_l; - FINT k_l; - FINT l_l; - FINT nfi; - FINT nfj; - - union {FINT nfk; FINT grids_offset;}; - union {FINT nfl; FINT ngrids;}; - FINT nf; - FINT rys_order; - FINT x_ctr[4]; - - FINT gbits; - FINT ncomp_e1; - FINT ncomp_e2; - FINT ncomp_tensor; - - - FINT li_ceil; - FINT lj_ceil; - FINT lk_ceil; - FINT ll_ceil; - FINT g_stride_i; - FINT g_stride_k; - FINT g_stride_l; - FINT g_stride_j; - FINT nrys_roots; - FINT g_size; - - FINT g2d_ijmax; - FINT g2d_klmax; - dtype common_factor; - dtype expcutoff; - dtype rirj[3]; - dtype rkrl[3]; - dtype *rx_in_rijrx; - dtype *rx_in_rklrx; - - dtype *ri; - dtype *rj; - dtype *rk; - - - union {dtype *rl; dtype *grids;}; - - #ifdef __cplusplus - FINT (*f_g0_2e)(...); - void (*f_g0_2d4d)(...); - void (*f_gout)(...); - #else - FINT (*f_g0_2e)(); - void (*f_g0_2d4d)(); - void (*f_gout)(); - #endif - - - - CINTOpt *opt; - - - int *idx; - dtype ai[1]; - dtype aj[1]; - dtype ak[1]; - dtype al[1]; - dtype fac[1]; - dtype rij[3]; - dtype rkl[3]; -} CINTEnvVars; -#endif - -// using global variable instead of inside envs. -// fixes problem with inconsistency between IPU model and IPU. -//void (*f_gout)(dtype *gout, dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty); -// -int WHICH_INTEGRAL = -1; - -int INT1E_KIN = 0; -int INT1E_NUC = 1; -int INT1E_OVLP = 2; - -int INT1E_KIN_IP = 3; -int INT1E_NUC_IP = 4; -int INT1E_OVLP_IP = 5; - -int INT2E_SPH = 6; -int INT2E_IP1_SPH = 7; - - -FINT CINTlen_cart(const FINT l); -FINT CINTlen_spinor(const FINT bas_id, const FINT *bas); - -FINT CINTcgtos_cart(const FINT bas_id, const FINT *bas); -FINT CINTcgtos_spheric(const FINT bas_id, const FINT *bas); -FINT CINTcgtos_spinor(const FINT bas_id, const FINT *bas); -FINT CINTcgto_cart(const FINT bas_id, const FINT *bas); -FINT CINTcgto_spheric(const FINT bas_id, const FINT *bas); -FINT CINTcgto_spinor(const FINT bas_id, const FINT *bas); - -void CINTgout1e_int1e_kin(dtype *gout, dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty); - - - -FINT CINTtot_pgto_spheric(const FINT *bas, const FINT nbas); -FINT CINTtot_pgto_spinor(const FINT *bas, const FINT nbas); - -FINT CINTtot_cgto_cart(const FINT *bas, const FINT nbas); -FINT CINTtot_cgto_spheric(const FINT *bas, const FINT nbas); -FINT CINTtot_cgto_spinor(const FINT *bas, const FINT nbas); - -void CINTshells_cart_offset(FINT ao_loc[], const FINT *bas, const FINT nbas); -void CINTshells_spheric_offset(FINT ao_loc[], const FINT *bas, const FINT nbas); -void CINTshells_spinor_offset(FINT ao_loc[], const FINT *bas, const FINT nbas); - -dtype *CINTc2s_bra_sph(dtype *sph, FINT nket, dtype *cart, FINT l); -dtype *CINTc2s_ket_sph(dtype *sph, FINT nket, dtype *cart, FINT l); -dtype *CINTc2s_ket_sph1(dtype *sph, dtype *cart, FINT lds, FINT ldc, FINT l); - -dtype CINTgto_norm(FINT n, dtype a); - -void CINTinit_2e_optimizer(CINTOpt **opt, FINT *atm, FINT natm, - FINT *bas, FINT nbas, dtype *env){}; -void CINTinit_optimizer(CINTOpt **opt, FINT *atm, FINT natm, - FINT *bas, FINT nbas, dtype *env); -void CINTdel_2e_optimizer(CINTOpt **opt); -void CINTdel_optimizer(CINTOpt **opt); - -FINT cint2e_cart(dtype *opijkl, FINT *shls, - FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, - CINTOpt *opt); -void cint2e_cart_optimizer(CINTOpt **opt, FINT *atm, FINT natm, - FINT *bas, FINT nbas, dtype *env); -FINT cint2e_sph(dtype *opijkl, FINT *shls, - FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, - CINTOpt *opt); -void cint2e_sph_optimizer(CINTOpt **opt, FINT *atm, FINT natm, - FINT *bas, FINT nbas, dtype *env); -FINT cint2e(dtype *opijkl, FINT *shls, - FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, - CINTOpt *opt); -void cint2e_optimizer(CINTOpt **opt, FINT *atm, FINT natm, - FINT *bas, FINT nbas, dtype *env); - -#ifndef __cplusplus -//#include - -void CINTc2s_ket_spinor_sf1(dtype *gspa, dtype *gspb, dtype *gcart, - FINT lds, FINT ldc, FINT nctr, FINT l, FINT kappa); -void CINTc2s_iket_spinor_sf1(dtype *gspa, dtype *gspb, dtype *gcart, - FINT lds, FINT ldc, FINT nctr, FINT l, FINT kappa); -void CINTc2s_ket_spinor_si1(dtype *gspa, dtype *gspb, dtype *gcart, - FINT lds, FINT ldc, FINT nctr, FINT l, FINT kappa); -void CINTc2s_iket_spinor_si1(dtype *gspa, dtype *gspb, dtype *gcart, - FINT lds, FINT ldc, FINT nctr, FINT l, FINT kappa); -#endif - -#define HAVE_EXPL -#define HAVE_SQRTL - - -#define HAVE_QUADMATH_H - - - -#ifndef M_PI -#define M_PI 3.1415926535897932384626433832795028 -#endif -#define SQRTPI 1.7724538509055160272981674833411451 - - -#define IINC 0 -#define JINC 1 -#define KINC 2 -#define LINC 3 -#define GSHIFT 4 -#define POS_E1 5 -#define POS_E2 6 -#define SLOT_RYS_ROOTS 6 -#define TENSOR 7 - -#define EXPCUTOFF 60 -#ifndef MIN_EXPCUTOFF - -#define MIN_EXPCUTOFF 40 -#endif - -#define OF_CMPLX 2 - -#define GRID_BLKSIZE 104 - -FINT CINTlen_cart(const FINT l); -FINT CINTlen_spinor(const FINT bas_id, const FINT *bas); - -FINT CINTcgtos_cart(const FINT bas_id, const FINT *bas); -FINT CINTcgtos_spheric(const FINT bas_id, const FINT *bas); -FINT CINTcgtos_spinor(const FINT bas_id, const FINT *bas); -FINT CINTcgto_cart(const FINT bas_id, const FINT *bas); -FINT CINTcgto_spheric(const FINT bas_id, const FINT *bas); -FINT CINTcgto_spinor(const FINT bas_id, const FINT *bas); - -FINT CINTtot_pgto_spheric(const FINT *bas, const FINT nbas); -FINT CINTtot_pgto_spinor(const FINT *bas, const FINT nbas); - -FINT CINTtot_cgto_cart(const FINT *bas, const FINT nbas); -FINT CINTtot_cgto_spheric(const FINT *bas, const FINT nbas); -FINT CINTtot_cgto_spinor(const FINT *bas, const FINT nbas); - -void CINTshells_cart_offset(FINT ao_loc[], const FINT *bas, const FINT nbas); -void CINTshells_spheric_offset(FINT ao_loc[], const FINT *bas, const FINT nbas); -void CINTshells_spinor_offset(FINT ao_loc[], const FINT *bas, const FINT nbas); - -void CINTcart_comp(FINT *nx, FINT *ny, FINT *nz, const FINT lmax); - - - -#define NOVALUE ((void *)0xffffffffffffffffuL) -#define MAX_PGTO_FOR_PAIRDATA 2048 - -void CINTinit_2e_optimizer(CINTOpt **opt, FINT *atm, FINT natm, - FINT *bas, FINT nbas, dtype *env); -void CINTinit_optimizer(CINTOpt **opt, FINT *atm, FINT natm, - FINT *bas, FINT nbas, dtype *env); -void CINTdel_2e_optimizer(CINTOpt **opt); -void CINTdel_optimizer(CINTOpt **opt); -void CINTdel_pairdata_optimizer(CINTOpt *cintopt); -void CINTOpt_log_max_pgto_coeff(dtype *log_maxc, dtype *coeff, FINT nprim, FINT nctr); -void CINTOpt_log_max_pgto_coeff(dtype *log_maxc, dtype *coeff, FINT nprim, FINT nctr); -//void CINTOpt_set_log_maxc(CINTOpt *opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env); -//void CINTOpt_setij(CINTOpt *opt, FINT *ng, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env); -void CINTOpt_non0coeff_byshell(FINT *sortedidx, FINT *non0ctr, dtype *ci, FINT iprim, FINT ictr); -void CINTOpt_set_non0coeff(CINTOpt *opt, FINT *atm, FINT natm, - FINT *bas, FINT nbas, dtype *env); -FINT CINTset_pairdata(PairData *pairdata, dtype *ai, dtype *aj, dtype *ri, dtype *rj, - dtype *log_maxci, dtype *log_maxcj, - FINT li_ceil, FINT lj_ceil, FINT iprim, FINT jprim, - dtype rr_ij, dtype expcutoff, dtype *env); - -void CINTOpt_4cindex_xyz(CINTOpt *opt, FINT *ng, - FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env); -void CINTOpt_3cindex_xyz(CINTOpt *opt, FINT *ng, - FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env); -void CINTOpt_2cindex_xyz(CINTOpt *opt, FINT *ng, - FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env); -void CINTOpt_3c1eindex_xyz(CINTOpt *opt, FINT *ng, - FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env); - - -void CINTno_optimizer(CINTOpt **opt, FINT *atm, FINT natm, - FINT *bas, FINT nbas, dtype *env); -void CINTall_1e_optimizer(CINTOpt **opt, FINT *ng, - FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env){} -void CINTall_2e_optimizer(CINTOpt **opt, FINT *ng, - FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env){} -void CINTall_3c2e_optimizer(CINTOpt **opt, FINT *ng, - FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env){} -void CINTall_2c2e_optimizer(CINTOpt **opt, FINT *ng, - FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env){} -void CINTall_3c1e_optimizer(CINTOpt **opt, FINT *ng, - FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env){} -void CINTall_1e_grids_optimizer(CINTOpt **opt, FINT *ng, - FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env){} - -#ifdef WITH_F12 -void CINTall_2e_stg_optimizer(CINTOpt **opt, FINT *ng, - FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env); -#endif - -#ifndef HAVE_DEFINED_APPROX_LOG -#define HAVE_DEFINED_APPROX_LOG -#ifdef __X86__ - - - - - - - - - - - - -#define approx_log log -#else -#define approx_log log -#endif -#endif - - - -void CINTinit_int1e_EnvVars(CINTEnvVars *envs, FINT *ng, FINT *shls, - FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env); -void CINTinit_int3c1e_EnvVars(CINTEnvVars *envs, FINT *ng, FINT *shls, - FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env); - -void CINTg1e_index_xyz(FINT *idx, CINTEnvVars *envs); - -FINT CINTg1e_ovlp(dtype *g, CINTEnvVars *envs); - -FINT CINTg1e_nuc(dtype *g, CINTEnvVars *envs, FINT nuc_id); - -void CINTnabla1i_1e(dtype *f, dtype *g, - FINT li, FINT lj, FINT lk, CINTEnvVars *envs); - -void CINTnabla1j_1e(dtype *f, dtype *g, - FINT li, FINT lj, FINT lk, CINTEnvVars *envs); - -void CINTnabla1k_1e(dtype *f, dtype *g, - FINT li, FINT lj, FINT lk, CINTEnvVars *envs); - -void CINTx1i_1e(dtype *f, dtype *g, dtype ri[3], - FINT li, FINT lj, FINT lk, CINTEnvVars *envs); - -void CINTx1j_1e(dtype *f, dtype *g, dtype rj[3], - FINT li, FINT lj, FINT lk, CINTEnvVars *envs); - -void CINTx1k_1e(dtype *f, dtype *g, dtype rk[3], - FINT li, FINT lj, FINT lk, CINTEnvVars *envs); - -void CINTprim_to_ctr(dtype *gc, FINT nf, dtype *gp, - FINT inc, FINT nprim, - FINT nctr, dtype *pcoeff); - -dtype CINTcommon_fac_sp(FINT l); - -void CINTprim_to_ctr_0(dtype *gc, dtype *gp, dtype *coeff, size_t nf, - FINT nprim, FINT nctr, FINT non0ctr, FINT *sortedidx); -void CINTprim_to_ctr_1(dtype *gc, dtype *gp, dtype *coeff, size_t nf, - FINT nprim, FINT nctr, FINT non0ctr, FINT *sortedidx); - -#define G1E_D_I(f, g, li, lj, lk) CINTnabla1i_1e(f, g, li, lj, lk, envs) -#define G1E_D_J(f, g, li, lj, lk) CINTnabla1j_1e(f, g, li, lj, lk, envs) -#define G1E_D_K(f, g, li, lj, lk) CINTnabla1k_1e(f, g, li, lj, lk, envs) - -#define G1E_R0I(f, g, li, lj, lk) CINTx1i_1e(f, g, envs->ri, li, lj, lk, envs) -#define G1E_R0J(f, g, li, lj, lk) CINTx1j_1e(f, g, envs->rj, li, lj, lk, envs) -#define G1E_R0K(f, g, li, lj, lk) CINTx1k_1e(f, g, envs->rk, li, lj, lk, envs) - -#define G1E_RCI(f, g, li, lj, lk) CINTx1i_1e(f, g, dri, li, lj, lk, envs) -#define G1E_RCJ(f, g, li, lj, lk) CINTx1j_1e(f, g, drj, li, lj, lk, envs) -#define G1E_RCK(f, g, li, lj, lk) CINTx1k_1e(f, g, drk, li, lj, lk, envs) - -#define G1E_R_I(f, g, li, lj, lk) f = g + envs->g_stride_i -#define G1E_R_J(f, g, li, lj, lk) f = g + envs->g_stride_j -#define G1E_R_K(f, g, li, lj, lk) f = g + envs->g_stride_k - - - -//#include - -FINT CINT1e_loop(dtype *gctr, CINTEnvVars *envs, dtype *cache, FINT int1e_type); - -CACHE_SIZE_T CINT1e_drv(dtype *out, FINT *dims, CINTEnvVars *envs, dtype *cache, void (*f_c2s)(dtype *opij, dtype *gctr, FINT *dims, CINTEnvVars *envs, dtype *cache), FINT int1e_type); - -CACHE_SIZE_T CINT1e_spinor_drv(dtype *out, FINT *dims, CINTEnvVars *envs, - dtype *cache, void (*f_c2s)(dtype *opij, dtype *gctr, FINT *dims, CINTEnvVars *envs, dtype *cache), FINT int1e_type); - -dtype CINTnuc_mod(dtype aij, FINT nuc_id, FINT *atm, dtype *env); - -CACHE_SIZE_T int1e_cache_size(CINTEnvVars *envs); - -#ifdef __cplusplus -CACHE_SIZE_T CINT3c1e_drv(dtype *out, FINT *dims, CINTEnvVars *envs, CINTOpt *opt, - dtype *cache, void (*f_e1_c2s)(...), FINT int_type, FINT is_ssc); -CACHE_SIZE_T CINT3c1e_spinor_drv(dtype *out, FINT *dims, CINTEnvVars *envs, CINTOpt *opt, - dtype *cache, void (*f_e1_c2s)(...), FINT int_type, FINT is_ssc); -#else -CACHE_SIZE_T CINT3c1e_drv(dtype *out, FINT *dims, CINTEnvVars *envs, CINTOpt *opt, - dtype *cache, void (*f_e1_c2s)(), FINT int_type, FINT is_ssc); -CACHE_SIZE_T CINT3c1e_spinor_drv(dtype *out, FINT *dims, CINTEnvVars *envs, CINTOpt *opt, - dtype *cache, void (*f_e1_c2s)(), FINT int_type, FINT is_ssc); -#endif - -#define INT1E_TYPE_OVLP 0 -#define INT1E_TYPE_RINV 1 -#define INT1E_TYPE_NUC 2 - -CACHE_SIZE_T CINT1e_grids_spinor_drv(dtype *out, FINT *dims, CINTEnvVars *envs, - dtype *cache, void (*f_c2s)(dtype *opij, dtype *gctr, FINT *dims, CINTEnvVars *envs, dtype *cache)); -CACHE_SIZE_T CINT1e_grids_drv(dtype *out, FINT *dims, CINTEnvVars *envs, - dtype *cache, void (*f_c2s)(dtype *opij, dtype *gctr, FINT *dims, CINTEnvVars *envs, dtype *cache)); - - - -#include - - - -#if defined __cplusplus -extern "C" { -#endif -//#include - -void CINTdset0(FINT n, dtype *x); -void CINTdaxpy2v(const FINT n, dtype a, dtype *x, dtype *y, dtype *v); -void CINTdmat_transpose(dtype *a_t, dtype *a, FINT m, FINT n); -void CINTdplus_transpose(dtype *a_t, dtype *a, FINT m, FINT n); -void CINTzmat_transpose(dtype *a_t, dtype *a, FINT m, FINT n); -void CINTzmat_dagger(dtype *a_c, dtype *a, FINT m, FINT n); - -void CINTdgemm_NN(FINT m, FINT n, FINT k, - dtype *a, dtype *b, dtype *c); -void CINTdgemm_NN1(FINT m, FINT n, FINT k, - dtype *a, dtype *b, dtype *c, FINT ldc); -void CINTdgemm_TN(FINT m, FINT n, FINT k, - dtype *a, dtype *b, dtype *c); -void CINTdgemm_NT(FINT m, FINT n, FINT k, - dtype *a, dtype *b, dtype *c); -#if defined __cplusplus -} -#endif - -#define MIN(X,Y) ((X)<(Y)?(X):(Y)) -#define MAX(X,Y) ((X)>(Y)?(X):(Y)) -#define SQUARE(r) ((r)[0]*(r)[0] + (r)[1]*(r)[1] + (r)[2]*(r)[2]) - -void CINTdcmplx_re(const FINT n, dtype *z, const dtype *re); -void CINTdcmplx_im(const FINT n, dtype *z, const dtype *im); -void CINTdcmplx_pp(const FINT n, dtype *z, const dtype *re, const dtype *im); -void CINTdcmplx_pn(const FINT n, dtype *z, const dtype *re, const dtype *im); -void CINTdcmplx_np(const FINT n, dtype *z, const dtype *re, const dtype *im); -void CINTdcmplx_nn(const FINT n, dtype *z, const dtype *re, const dtype *im); - -dtype CINTsquare_dist(const dtype *r1, const dtype *r2); - -dtype CINTgto_norm(FINT n, dtype a); - - -#ifdef __cplusplus -#define MALLOC_INSTACK(var, n) \ - var = reinterpret_cast(new char[(n) * sizeof(*var)]); - -#define MALLOC(type, var) \ - type var[64]; - -#else -#define MALLOC_INSTACK(var, n) \ - var = (void *)(((uintptr_t)cache + 7) & (-(uintptr_t)8)); \ - cache = (dtype *)(var + (n)); -#endif - -/*#ifdef __cplusplus -#define //var = reinterpret_cast(new char[(n) * sizeof(*var)]); - var = reinterpret_cast(new char[(1024) * sizeof(*var)]); - //var = reinterpret_cast(new char[(n) * sizeof(*var)]); - -#else -#define MALLOC_INSTACK(var, n) \ - var = (void *)(((uintptr_t)cache + 7) & (-(uintptr_t)8)); \ - cache = (dtype *)(var + (n)); -#endif */ - -#ifdef __cplusplus -#define MALLOC_ALIGN8_INSTACK(var, n) \ - var = reinterpret_cast(new char[(n) * sizeof(*var)]); - //var = reinterpret_cast(new char[(n) * sizeof(*var)]); - //var = reinterpret_cast(new char[(n) * sizeof(*var)]); -#else -#define MALLOC_ALIGN8_INSTACK(var, n) \ - var = (void *)(((uintptr_t)cache + 63) & (-(uintptr_t)64)); \ - cache = (dtype *)(var + (n)); -#endif - -#ifdef WITH_CINT2_INTERFACE -#define ALL_CINT(NAME) \ -FINT c##NAME##_cart(dtype *out, FINT *shls, FINT *atm, FINT natm, \ - FINT *bas, FINT nbas, dtype *env, CINTOpt *opt) { \ - return NAME##_cart(out, NULL, shls, atm, natm, bas, nbas, env, opt, NULL); \ -} \ -void c##NAME##_cart_optimizer(CINTOpt **opt, FINT *atm, FINT natm, \ - FINT *bas, FINT nbas, dtype *env) { \ - NAME##_optimizer(opt, atm, natm, bas, nbas, env); \ -} \ -FINT c##NAME##_sph(dtype *out, FINT *shls, FINT *atm, FINT natm, \ - FINT *bas, FINT nbas, dtype *env, CINTOpt *opt) { \ - return NAME##_sph(out, NULL, shls, atm, natm, bas, nbas, env, opt, NULL); \ -} \ -void c##NAME##_sph_optimizer(CINTOpt **opt, FINT *atm, FINT natm, \ - FINT *bas, FINT nbas, dtype *env) { \ - NAME##_optimizer(opt, atm, natm, bas, nbas, env); \ -} \ -FINT c##NAME(dtype *out, FINT *shls, FINT *atm, FINT natm, \ - FINT *bas, FINT nbas, dtype *env, CINTOpt *opt) { \ - return NAME##_spinor((dtype *)out, NULL, shls, \ - atm, natm, bas, nbas, env, opt, NULL); \ -} \ -void c##NAME##_optimizer(CINTOpt **opt, FINT *atm, FINT natm, \ - FINT *bas, FINT nbas, dtype *env) { \ - NAME##_optimizer(opt, atm, natm, bas, nbas, env); \ -} - -#define ALL_CINT1E(NAME) \ -FINT c##NAME##_cart(dtype *out, FINT *shls, FINT *atm, FINT natm, \ - FINT *bas, FINT nbas, dtype *env) { \ - return NAME##_cart(out, NULL, shls, atm, natm, bas, nbas, env, NULL, NULL); \ -} \ -FINT c##NAME##_sph(dtype *out, FINT *shls, FINT *atm, FINT natm, \ - FINT *bas, FINT nbas, dtype *env) { \ - return NAME##_sph(out, NULL, shls, atm, natm, bas, nbas, env, NULL, NULL); \ -} \ -FINT c##NAME(dtype *out, FINT *shls, FINT *atm, FINT natm, \ - FINT *bas, FINT nbas, dtype *env) { \ - return NAME##_spinor((dtype *)out, NULL, shls, \ - atm, natm, bas, nbas, env, NULL, NULL); \ -} - -#else - -#define ALL_CINT(NAME) -#define ALL_CINT1E(NAME) - -#endif - - - - -//#include - -void c2s_sph_1e(dtype *opij, dtype *gctr, FINT *dims, CINTEnvVars *envs, dtype *cache); -void c2s_sph_2e1(dtype *fijkl, dtype *gctr, FINT *dims, CINTEnvVars *envs, dtype *cache); -void c2s_sph_2e2(); - -void c2s_cart_1e(dtype *opij, dtype *gctr, FINT *dims, CINTEnvVars *envs, dtype *cache); -void c2s_cart_2e1(dtype *fijkl, dtype *gctr, FINT *dims, CINTEnvVars *envs, dtype *cache); -void c2s_cart_2e2(); - -void c2s_sf_1e(dtype *opij, dtype *gctr, FINT *dims, CINTEnvVars *envs, dtype *cache); -void c2s_sf_1ei(dtype *opij, dtype *gctr, FINT *dims, CINTEnvVars *envs, dtype *cache); - -void c2s_si_1e(dtype *opij, dtype *gctr, FINT *dims, CINTEnvVars *envs, dtype *cache); -void c2s_si_1ei(dtype *opij, dtype *gctr, FINT *dims, CINTEnvVars *envs, dtype *cache); - -void c2s_sph_1e_grids(dtype *out, dtype *gctr, FINT *dims, CINTEnvVars *envs, dtype *cache); -void c2s_cart_1e_grids(dtype *out, dtype *gctr, FINT *dims, CINTEnvVars *envs, dtype *cache); - -void c2s_sf_1e_grids(dtype *out, dtype *gctr, FINT *dims, CINTEnvVars *envs, dtype *cache); -void c2s_sf_1e_gridsi(dtype *out, dtype *gctr, FINT *dims, CINTEnvVars *envs, dtype *cache); -void c2s_si_1e_grids(dtype *out, dtype *gctr, FINT *dims, CINTEnvVars *envs, dtype *cache); -void c2s_si_1e_gridsi(dtype *out, dtype *gctr, FINT *dims, CINTEnvVars *envs, dtype *cache); - -void c2s_sf_2e1(dtype *opij, dtype *gctr, FINT *dims, CINTEnvVars *envs, dtype *cache); -void c2s_sf_2e1i(dtype *opij, dtype *gctr, FINT *dims, CINTEnvVars *envs, dtype *cache); - -void c2s_sf_2e2(dtype *fijkl, dtype *opij, FINT *dims, CINTEnvVars *envs, dtype *cache); -void c2s_sf_2e2i(dtype *fijkl, dtype *opij, FINT *dims, CINTEnvVars *envs, dtype *cache); - -void c2s_si_2e1(dtype *opij, dtype *gctr, FINT *dims, CINTEnvVars *envs, dtype *cache); -void c2s_si_2e1i(dtype *opij, dtype *gctr, FINT *dims, CINTEnvVars *envs, dtype *cache); - -void c2s_si_2e2(dtype *fijkl, dtype *opij, FINT *dims, CINTEnvVars *envs, dtype *cache); -void c2s_si_2e2i(dtype *fijkl, dtype *opij, FINT *dims, CINTEnvVars *envs, dtype *cache); - -void c2s_sph_3c2e1(dtype *fijkl, dtype *gctr, FINT *dims, CINTEnvVars *envs, dtype *cache); -void c2s_cart_3c2e1(dtype *fijkl, dtype *gctr, FINT *dims, CINTEnvVars *envs, dtype *cache); -void c2s_sph_3c2e1_ssc(dtype *fijkl, dtype *gctr, FINT *dims, CINTEnvVars *envs, dtype *cache); - -void c2s_sf_3c2e1(dtype *opijk, dtype *gctr, FINT *dims, CINTEnvVars *envs, dtype *cache); -void c2s_sf_3c2e1i(dtype *opijk, dtype *gctr, FINT *dims, CINTEnvVars *envs, dtype *cache); -void c2s_si_3c2e1(dtype *opijk, dtype *gctr, FINT *dims, CINTEnvVars *envs, dtype *cache); -void c2s_si_3c2e1i(dtype *opijk, dtype *gctr, FINT *dims, CINTEnvVars *envs, dtype *cache); -void c2s_sf_3c2e1_ssc(dtype *opijk, dtype *gctr, FINT *dims, CINTEnvVars *envs, dtype *cache); -void c2s_sf_3c2e1i_ssc(dtype *opijk, dtype *gctr, FINT *dims, CINTEnvVars *envs, dtype *cache); -void c2s_si_3c2e1_ssc(dtype *opijk, dtype *gctr, FINT *dims, CINTEnvVars *envs, dtype *cache); -void c2s_si_3c2e1i_ssc(dtype *opijk, dtype *gctr, FINT *dims, CINTEnvVars *envs, dtype *cache); - -void c2s_sph_3c1e(dtype *fijkl, dtype *gctr, FINT *dims, CINTEnvVars *envs, dtype *cache); -void c2s_cart_3c1e(dtype *fijkl, dtype *gctr, FINT *dims, CINTEnvVars *envs, dtype *cache); - -void c2s_dset0(dtype *out, FINT *dims, FINT *counts); -void c2s_zset0(dtype *out, FINT *dims, FINT *counts); -void c2s_grids_dset0(dtype *out, FINT *dims, FINT *counts); -void c2s_grids_zset0(dtype *out, FINT *dims, FINT *counts); - - -void c2s_sph_vec(dtype *sph, dtype *cart, FINT l, FINT nvec); - - - -#ifdef WITH_FORTRAN - -#define ALL_CINT_FORTRAN_(NAME) \ -FINT c##NAME##_sph_(dtype *out, FINT *shls, FINT *atm, FINT *natm, \ - FINT *bas, FINT *nbas, dtype *env, size_t optptr_as_integer8) { \ - CINTOpt **opt = (CINTOpt **)optptr_as_integer8; \ - return NAME##_sph(out, NULL, shls, \ - atm, *natm, bas, *nbas, env, *opt, NULL); \ -} \ -void c##NAME##_sph_optimizer_(size_t optptr_as_integer8, FINT *atm, FINT *natm, \ - FINT *bas, FINT *nbas, dtype *env) { \ - CINTOpt **opt = (CINTOpt **)optptr_as_integer8; \ - NAME##_optimizer(opt, atm, *natm, bas, *nbas, env); \ -} \ -FINT c##NAME##_cart_(dtype *out, FINT *shls, FINT *atm, FINT *natm, \ - FINT *bas, FINT *nbas, dtype *env, size_t optptr_as_integer8) { \ - CINTOpt **opt = (CINTOpt **)optptr_as_integer8; \ - return NAME##_cart(out, NULL, shls, \ - atm, *natm, bas, *nbas, env, *opt, NULL); \ -} \ -void c##NAME##_cart_optimizer_(CINTOpt **opt, FINT *atm, FINT *natm, \ - FINT *bas, FINT *nbas, dtype *env) { \ - NAME##_optimizer(opt, atm, *natm, bas, *nbas, env); \ -} \ -FINT c##NAME##_(dtype *out, FINT *shls, FINT *atm, FINT *natm, \ - FINT *bas, FINT *nbas, dtype *env, size_t optptr_as_integer8) { \ - CINTOpt **opt = (CINTOpt **)optptr_as_integer8; \ - return NAME##_spinor((dtype *)out, NULL, shls, \ - atm, *natm, bas, *nbas, env, *opt, NULL); \ -} \ -void c##NAME##_optimizer_(size_t optptr_as_integer8, FINT *atm, FINT *natm, \ - FINT *bas, FINT *nbas, dtype *env) { \ - CINTOpt **opt = (CINTOpt **)optptr_as_integer8; \ - NAME##_optimizer(opt, atm, *natm, bas, *nbas, env); \ -} - -#define ALL_CINT1E_FORTRAN_(NAME) \ -FINT c##NAME##_sph_(dtype *out, FINT *shls, FINT *atm, FINT *natm, \ - FINT *bas, FINT *nbas, dtype *env) { \ - return NAME##_sph(out, NULL, shls, atm, *natm, bas, *nbas, env, NULL, NULL); \ -} \ -FINT c##NAME##_cart_(dtype *out, FINT *shls, FINT *atm, FINT *natm, \ - FINT *bas, FINT *nbas, dtype *env) { \ - return NAME##_cart(out, NULL, shls, \ - atm, *natm, bas, *nbas, env, NULL, NULL); \ -} \ -FINT c##NAME##_(dtype *out, FINT *shls, FINT *atm, FINT *natm, \ - FINT *bas, FINT *nbas, dtype *env) { \ - return NAME##_spinor((dtype *)out, NULL, shls, \ - atm, *natm, bas, *nbas, env, NULL, NULL); \ -} - -#else - -#define ALL_CINT_FORTRAN_(NAME) -#define ALL_CINT1E_FORTRAN_(NAME) - -#endif - -#define PRIM2CTR0(ctrsymb, gp, ngp) \ - if (ctrsymb##_ctr > 1) {\ - if (*ctrsymb##empty) { \ - CINTprim_to_ctr_0(gctr##ctrsymb, gp, c##ctrsymb+ctrsymb##p, \ - ngp, ctrsymb##_prim, ctrsymb##_ctr, \ - non0ctr##ctrsymb[ctrsymb##p], \ - non0idx##ctrsymb+ctrsymb##p*ctrsymb##_ctr); \ - } else { \ - CINTprim_to_ctr_1(gctr##ctrsymb, gp, c##ctrsymb+ctrsymb##p, \ - ngp, ctrsymb##_prim, ctrsymb##_ctr, \ - non0ctr##ctrsymb[ctrsymb##p], \ - non0idx##ctrsymb+ctrsymb##p*ctrsymb##_ctr); \ - } \ - } \ - *ctrsymb##empty = 0 - -static void make_g1e_gout(dtype *gout, dtype *g, FINT *idx, CINTEnvVars *envs, FINT empty, FINT int1e_type); - -void CINTOpt_non0coeff_byshell(FINT *sortedidx, FINT *non0ctr, dtype *ci, FINT iprim, FINT ictr) { - FINT ip, j, k, kp; - //FINT zeroidx[ictr]; - FINT zeroidx[100]; - for (ip = 0; ip < iprim; ip++) { - for (j = 0, k = 0, kp = 0; j < ictr; j++) { - if (ci[iprim*j+ip] != 0) { - sortedidx[k] = j; - k++; - } else { - zeroidx[kp] = j; - kp++; - } - } - - for (j = 0; j < kp; j++) { - sortedidx[k+j] = zeroidx[j]; - } - non0ctr[ip] = k; - sortedidx += ictr; - } -} - -FINT CINT1e_loop(dtype *gctr, CINTEnvVars *envs, dtype *cache, FINT int1e_type) { - if (print) printf("inside CINT1e_loop\n"); - //printf("inside CINT1e_loop\n"); - - FINT *shls = envs->shls; - FINT *bas = envs->bas; - dtype *env = envs->env; - FINT i_sh = shls[0]; - FINT j_sh = shls[1]; - FINT i_ctr = envs->x_ctr[0]; - FINT j_ctr = envs->x_ctr[1]; - FINT i_prim = bas(NPRIM_OF, i_sh); - FINT j_prim = bas(NPRIM_OF, j_sh); - //printf("i_primt/j_prim, %d %d\n", i_prim, j_prim); - dtype *ai = env + bas(PTR_EXP, i_sh); - dtype *aj = env + bas(PTR_EXP, j_sh); - dtype *ci = env + bas(PTR_COEFF, i_sh); - dtype *cj = env + bas(PTR_COEFF, j_sh); - FINT n_comp = envs->ncomp_e1 * envs->ncomp_tensor; - - dtype expcutoff = envs->expcutoff; - dtype *log_maxcj; - PairData *pdata_ij; - //MALLOC_INSTACK(log_maxci, i_prim+j_prim); - //MALLOC_INSTACK(pdata_base, i_prim*j_prim); - MALLOC(dtype, log_maxci); - MALLOC(PairData, pdata_base); - log_maxcj = log_maxci + i_prim; - - - //if (print) printf("before opt_log_max_pgto\n"); - //printf("before opt_log_max_pgto\n"); - CINTOpt_log_max_pgto_coeff(log_maxci, ci, i_prim, i_ctr); - CINTOpt_log_max_pgto_coeff(log_maxcj, cj, j_prim, j_ctr); - //if (print) printf("after\n"); - //printf("after\n"); - - if (CINTset_pairdata(pdata_base, ai, aj, envs->ri, envs->rj, - log_maxci, log_maxcj, envs->li_ceil, envs->lj_ceil, - i_prim, j_prim, SQUARE(envs->rirj), expcutoff, env)) { - printf("inside CINTset_pairdata\n"); - return 0; - } - else{ - //printf("Not isnide CINTset_pairdat\n"); - - } - //printf("after CINset\n"); - - dtype fac1i, fac1j, expij; - FINT ip, jp; - FINT empty[4] = {1, 1, 1, 1}; - FINT *gempty = empty + 0; - FINT *iempty = empty + 1; - FINT *jempty = empty + 2; - dtype *rij; - //FINT *idx; - //MALLOC_INSTACK(idx, envs->nf * 3); - MALLOC(FINT, idx); - CINTg1e_index_xyz(idx, envs); - - FINT *non0idxi, *non0idxj; - //FINT *non0ctri, *non0ctrj; - //MALLOC_INSTACK(non0ctri, i_prim+j_prim+i_prim*i_ctr+j_prim*j_ctr); - FINT *non0ctrj; - MALLOC(FINT, non0ctri); - - non0ctrj = non0ctri + i_prim; - non0idxi = non0ctrj + j_prim; - non0idxj = non0idxi + i_prim*i_ctr; - CINTOpt_non0coeff_byshell(non0idxi, non0ctri, ci, i_prim, i_ctr); - CINTOpt_non0coeff_byshell(non0idxj, non0ctrj, cj, j_prim, j_ctr); - - const FINT nc = i_ctr * j_ctr; - - const FINT leng = envs->g_size * 3 * ((1<gbits)+1); - const FINT lenj = envs->nf * nc * n_comp; - const FINT leni = envs->nf * i_ctr * n_comp; - const FINT len0 = envs->nf * n_comp; - const FINT len = leng + lenj + leni + len0; - //dtype *g, *gout, *gctri, *gctrj; - //MALLOC_INSTACK(g, len); - dtype *gout, *gctri, *gctrj; - MALLOC(dtype, g); - dtype *g1 = g + leng; - if (n_comp == 1) { - gctrj = gctr; - } else { - gctrj = g1; - g1 += lenj; - } - if (j_ctr == 1) { - gctri = gctrj; - iempty = jempty; - } else { - gctri = g1; - g1 += leni; - } - if (i_ctr == 1) { - gout = gctri; - gempty = iempty; - } else { - gout = g1; - } - - dtype common_factor = envs->common_factor - * CINTcommon_fac_sp(envs->i_l) * CINTcommon_fac_sp(envs->j_l); - - - - pdata_ij = pdata_base; - for (jp = 0; jp < j_prim; jp++) { - envs->aj[0] = aj[jp]; - if (j_ctr == 1) { - fac1j = common_factor * cj[jp]; - } else { - fac1j = common_factor; - *iempty = 1; - } - for (ip = 0; ip < i_prim; ip++, pdata_ij++) { - //printf("[%d : %d]\n", jp, ip); - if (pdata_ij->cceij > expcutoff) { - continue; - } - envs->ai[0] = ai[ip]; - expij = pdata_ij->eij; - rij = pdata_ij->rij; - envs->rij[0] = rij[0]; - envs->rij[1] = rij[1]; - envs->rij[2] = rij[2]; - if (i_ctr == 1) { - fac1i = fac1j*ci[ip]*expij; - } else { - fac1i = fac1j*expij; - } - envs->fac[0] = fac1i; - //printf("before gout\n"); - make_g1e_gout(gout, g, idx, envs, *gempty, int1e_type); - PRIM2CTR0(i, gout, envs->nf*n_comp); - //printf("done iteration\n"); - - //for (int t = 0; t < 3; t++){ - // printf("%f ", gout[t]); - //} - //printf("\n"); - // all the same for ipnuc_sph here! - } - if (!*iempty) { - PRIM2CTR0(j, gctri, envs->nf*i_ctr*n_comp); - } - } - - //printf("ASDKLADKLAJDKLJSKDJASKLDJKLAJSDLKA\n"); - - if (n_comp > 1 && !*jempty) { - //printf("!!!!!!!!doing transpose!!!!!!!!!!\n"); - CINTdmat_transpose(gctr, gctrj, envs->nf*nc, n_comp); - } - else { - //printf("NOT DOING TRANSPOSE\n"); - } - - //printf("\n"); - - return !*jempty; -} - -CACHE_SIZE_T int1e_cache_size(CINTEnvVars *envs) -{ - FINT *shls = envs->shls; - FINT *bas = envs->bas; - FINT i_prim = bas(NPRIM_OF, shls[0]); - FINT j_prim = bas(NPRIM_OF, shls[1]); - FINT *x_ctr = envs->x_ctr; - FINT nc = envs->nf * x_ctr[0] * x_ctr[1]; - FINT n_comp = envs->ncomp_e1 * envs->ncomp_tensor; - FINT leng = envs->g_size*3*((1<gbits)+1); - FINT lenj = envs->nf * nc * n_comp; - FINT leni = envs->nf * x_ctr[0] * n_comp; - FINT len0 = envs->nf*n_comp; - FINT pdata_size = (i_prim*j_prim * 5 - + i_prim * x_ctr[0] - + j_prim * x_ctr[1] - +(i_prim+j_prim)*2 + envs->nf*3); - FINT cache_size = MAX(nc*n_comp + leng+lenj+leni+len0 + pdata_size, - nc*n_comp + envs->nf*8*OF_CMPLX); - return cache_size; -} - - -CACHE_SIZE_T CINT1e_drv(dtype *out, FINT *dims, CINTEnvVars *envs, - dtype *cache, void (*f_c2s)(dtype *opij, dtype *gctr, FINT *dims, CINTEnvVars *envs, dtype *cache), FINT int1e_type) -{ - if (print) printf("inside CINT1e_drv\n"); - - /*if (out == NULL) {// - printf("out null\n"); - //return 128; //int1e_cache_size(envs); - }*/ - FINT *x_ctr = envs->x_ctr; - FINT nc = envs->nf * x_ctr[0] * x_ctr[1]; - FINT n_comp = envs->ncomp_e1 * envs->ncomp_tensor; - //dtype *stack = NULL; - MALLOC(dtype, stack); - /*if (cache == NULL) { - size_t cache_size = 128;//int1e_cache_size(envs); - #ifdef __cplusplus - //stack = new dtype[10000]; - #else - stack = malloc(sizeof(dtype)*cache_size); - #endif - cache = stack; - }*/ - //dtype *gctr; - //MALLOC_INSTACK(gctr, nc*n_comp); - MALLOC(dtype, gctr); - - if (print) printf("before CINt1e_loop\n"); - FINT has_value = CINT1e_loop(gctr, envs, cache, int1e_type); - if (print) printf("after CINT1e_loop\n"); - - - /*printf("\t"); - for (int i = 0; i < 12; i++){ - printf("%f ", gctr[i]); - } - printf("\n");*/ - - - - FINT counts[4]; - if (dims == NULL) { - dims = counts; - } - if (f_c2s == &c2s_sph_1e) { - counts[0] = (envs->i_l*2+1) * x_ctr[0]; - counts[1] = (envs->j_l*2+1) * x_ctr[1]; - } else if (f_c2s == &c2s_cart_1e) { - counts[0] = envs->nfi * x_ctr[0]; - counts[1] = envs->nfj * x_ctr[1]; - } - counts[2] = 1; - counts[3] = 1; - FINT nout = dims[0] * dims[1]; - FINT n; - if (print) printf("before c2s_dset0\n"); - if (has_value) { - for (n = 0; n < n_comp; n++) { - (*f_c2s)(out+nout*n, gctr+nc*n, dims, envs, cache); - } - } else { - for (n = 0; n < n_comp; n++) { - c2s_dset0(out+nout*n, dims, counts); - } - } - - - - /*if (stack != NULL) { - - //free(stack); - }*/ - if (print) printf("return cint1e_drv\n"); - return has_value; -} - -CACHE_SIZE_T CINT1e_spinor_drv(dtype *out, FINT *dims, CINTEnvVars *envs, - dtype *cache, void (*f_c2s)(dtype *opij, dtype *gctr, FINT *dims, CINTEnvVars *envs, dtype *cache), FINT int1e_type) -{ - return 0; // todo - if (out == NULL) { - return int1e_cache_size(envs); - } - FINT *x_ctr = envs->x_ctr; - FINT nc = envs->nf * x_ctr[0] * x_ctr[1] * envs->ncomp_e1; - dtype *stack = NULL; - if (cache == NULL) { - size_t cache_size = int1e_cache_size(envs); - #ifdef __cplusplus - stack = new dtype[10000]; - #else - stack = malloc(sizeof(dtype)*cache_size); - #endif - cache = stack; - } - dtype *gctr; - MALLOC_INSTACK(gctr, nc*envs->ncomp_tensor); - - FINT has_value = CINT1e_loop(gctr, envs, cache, int1e_type); - - FINT counts[4]; - if (dims == NULL) { - dims = counts; - } - counts[0] = CINTcgto_spinor(envs->shls[0], envs->bas); - counts[1] = CINTcgto_spinor(envs->shls[1], envs->bas); - counts[2] = 1; - counts[3] = 1; - FINT nout = dims[0] * dims[1]; - FINT n; - if (has_value) { - for (n = 0; n < envs->ncomp_tensor; n++) { - (*f_c2s)(out+nout*n, gctr+nc*n, dims, envs, cache); - } - } else { - for (n = 0; n < envs->ncomp_tensor; n++) { - c2s_zset0(out+nout*n, dims, counts); - } - } - - if (stack != NULL) { - //free(stack); - } - return has_value; -} - - -void CINTgout1e(dtype *gout, dtype *g, FINT *idx, CINTEnvVars *envs, FINT empty) -{ - FINT nf = envs->nf; - FINT n, ix, iy, iz; - if (empty) { - for (n = 0; n < nf; n++) { - ix = idx[n*3+0]; - iy = idx[n*3+1]; - iz = idx[n*3+2]; - gout[n] = g[ix] * g[iy] * g[iz]; - } - } else { - for (n = 0; n < nf; n++) { - ix = idx[n*3+0]; - iy = idx[n*3+1]; - iz = idx[n*3+2]; - gout[n] += g[ix] * g[iy] * g[iz]; - } - } -} - -void CINTgout1e_nuc(dtype *gout, dtype *g, FINT *idx, CINTEnvVars *envs, FINT empty) -{ - FINT nf = envs->nf; - FINT nrys_roots = envs->nrys_roots; - FINT n, i; - dtype *gx, *gy, *gz; - dtype s; - - if (empty) { - for (n = 0; n < nf; n++) { - gx = g + idx[n*3+0]; - gy = g + idx[n*3+1]; - gz = g + idx[n*3+2]; - s = 0; - for (i = 0; i < nrys_roots; i++) { - s += gx[i] * gy[i] * gz[i]; - } - gout[n] = s; - } - } else { - for (n = 0; n < nf; n++) { - gx = g + idx[n*3+0]; - gy = g + idx[n*3+1]; - gz = g + idx[n*3+2]; - s = 0; - for (i = 0; i < nrys_roots; i++) { - s += gx[i] * gy[i] * gz[i]; - } - gout[n] += s; - } - } -} - -CACHE_SIZE_T int1e_ovlp_sph(dtype *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, - FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) -{ - - WHICH_INTEGRAL = INT1E_OVLP; - FINT ng[] = {0, 0, 0, 0, 0, 1, 1, 1}; - CINTEnvVars envs; - CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); - #ifdef __cplusplus - envs.f_gout = (void (*)(...))&CINTgout1e; - #else - envs.f_gout = &CINTgout1e; - #endif - return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 0); -} - -CACHE_SIZE_T int1e_ovlp_cart(dtype *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, - FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) -{ - FINT ng[] = {0, 0, 0, 0, 0, 1, 1, 1}; - CINTEnvVars envs; - CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); - #ifdef __cplusplus - envs.f_gout = (void (*)(...))&CINTgout1e; - #else - envs.f_gout = &CINTgout1e; - #endif - return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 0); -} - -CACHE_SIZE_T int1e_ovlp_spinor(dtype *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, - FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) -{ - FINT ng[] = {0, 0, 0, 0, 0, 1, 1, 1}; - CINTEnvVars envs; - CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); - #ifdef __cplusplus - envs.f_gout = (void (*)(...))&CINTgout1e; - #else - envs.f_gout = &CINTgout1e; - #endif - return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 0); -} - -void int1e_ovlp_optimizer(CINTOpt **opt, FINT *atm, FINT natm, - FINT *bas, FINT nbas, dtype *env) -{ - *opt = NULL; -} - -CACHE_SIZE_T int1e_nuc_sph(dtype *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, - FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) -{ - WHICH_INTEGRAL = INT1E_NUC; - FINT ng[] = {0, 0, 0, 0, 0, 1, 0, 1}; - CINTEnvVars envs; - CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); - #ifdef __cplusplus - envs.f_gout = (void (*)(...))&CINTgout1e_nuc; - #else - envs.f_gout = &CINTgout1e_nuc; - #endif - return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 2); -} - -CACHE_SIZE_T int1e_nuc_cart(dtype *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, - FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) -{ - FINT ng[] = {0, 0, 0, 0, 0, 1, 0, 1}; - CINTEnvVars envs; - CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); - #ifdef __cplusplus - envs.f_gout = (void (*)(...))&CINTgout1e_nuc; - #else - envs.f_gout = &CINTgout1e_nuc; - #endif - return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 2); -} - -CACHE_SIZE_T int1e_nuc_spinor(dtype *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, - FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) -{ - FINT ng[] = {0, 0, 0, 0, 0, 1, 0, 1}; - CINTEnvVars envs; - CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); - #ifdef __cplusplus - envs.f_gout = (void (*)(...))&CINTgout1e_nuc; - #else - envs.f_gout = &CINTgout1e_nuc; - #endif - return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 2); -} - -void int1e_nuc_optimizer(CINTOpt **opt, FINT *atm, FINT natm, - FINT *bas, FINT nbas, dtype *env) -{ - *opt = NULL; -} - -ALL_CINT(int1e_ovlp); -ALL_CINT(int1e_nuc); -ALL_CINT_FORTRAN_(int1e_ovlp); -ALL_CINT_FORTRAN_(int1e_nuc); - - - - -#include -//#include - -void CINTinit_int1e_grids_EnvVars(CINTEnvVars *envs, FINT *ng, FINT *shls, - FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env); - -FINT CINTg0_1e_grids(dtype *g, dtype cutoff, - CINTEnvVars *envs, dtype *cache, dtype *gridsT); - -void CINTgout1e_grids(dtype *gout, dtype *g, FINT *idx, - CINTEnvVars *envs, FINT gout_empty); - -void CINTnabla1i_grids(dtype *f, dtype *g, - FINT li, FINT lj, CINTEnvVars *envs); - -void CINTnabla1j_grids(dtype *f, dtype *g, - FINT li, FINT lj, CINTEnvVars *envs); - -void CINTx1i_grids(dtype *f, dtype *g, dtype *ri, - FINT li, FINT lj, CINTEnvVars *envs); - -void CINTx1j_grids(dtype *f, dtype *g, dtype *rj, - FINT li, FINT lj, CINTEnvVars *envs); - -#define G1E_GRIDS_D_I(f, g, li, lj) CINTnabla1i_grids(f, g, li, lj, envs) -#define G1E_GRIDS_D_J(f, g, li, lj) CINTnabla1j_grids(f, g, li, lj, envs) - -#define G1E_GRIDS_R0I(f, g, li, lj) CINTx1i_grids(f, g, ri, li, lj, envs) -#define G1E_GRIDS_R0J(f, g, li, lj) CINTx1j_grids(f, g, rj, li, lj, envs) - -#define G1E_GRIDS_RCI(f, g, li, lj) CINTx1i_grids(f, g, dri, li, lj, envs) -#define G1E_GRIDS_RCJ(f, g, li, lj) CINTx1j_grids(f, g, drj, li, lj, envs) - -#define G1E_GRIDS_R_I(f, g, li, lj) f = g + envs->g_stride_i -#define G1E_GRIDS_R_J(f, g, li, lj) f = g + envs->g_stride_j - - - -#ifndef HAVE_RYS2E -#define HAVE_RYS2E -typedef struct { - dtype c00x[MXRYSROOTS]; - dtype c00y[MXRYSROOTS]; - dtype c00z[MXRYSROOTS]; - dtype c0px[MXRYSROOTS]; - dtype c0py[MXRYSROOTS]; - dtype c0pz[MXRYSROOTS]; - dtype b01[MXRYSROOTS]; - dtype b00[MXRYSROOTS]; - dtype b10[MXRYSROOTS]; -} Rys2eT; -#endif - -void CINTg2e_index_xyz(FINT *idx, const CINTEnvVars *envs); - -void CINTinit_int2e_EnvVars(CINTEnvVars *envs, FINT *ng, FINT *shls, - FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env); -void CINTinit_int3c2e_EnvVars(CINTEnvVars *envs, FINT *ng, FINT *shls, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env){}; -void CINTinit_int2c2e_EnvVars(CINTEnvVars *envs, FINT *ng, FINT *shls, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env){}; - -FINT CINTg0_2e(dtype *g, dtype *rij, dtype *rkl, dtype cutoff, CINTEnvVars *envs); -void CINTg0_2e_2d(dtype *g, Rys2eT *bc, CINTEnvVars *envs); -void CINTg0_2e_2d4d_unrolled(dtype *g, Rys2eT *bc, CINTEnvVars *envs); -void CINTsrg0_2e_2d4d_unrolled(dtype *g, Rys2eT *bc, CINTEnvVars *envs); -void CINTg0_2e_lj2d4d(dtype *g, Rys2eT *bc, CINTEnvVars *envs); -void CINTg0_2e_kj2d4d(dtype *g, Rys2eT *bc, CINTEnvVars *envs); -void CINTg0_2e_il2d4d(dtype *g, Rys2eT *bc, CINTEnvVars *envs); -void CINTg0_2e_ik2d4d(dtype *g, Rys2eT *bc, CINTEnvVars *envs); - -void CINTg0_lj2d_4d(dtype *g, CINTEnvVars *envs); -void CINTg0_kj2d_4d(dtype *g, CINTEnvVars *envs); -void CINTg0_il2d_4d(dtype *g, CINTEnvVars *envs); -void CINTg0_ik2d_4d(dtype *g, CINTEnvVars *envs); - -void CINTnabla1i_2e(dtype *f, const dtype *g, - const FINT li, const FINT lj, const FINT lk, const FINT ll, - const CINTEnvVars *envs); - -void CINTnabla1j_2e(dtype *f, const dtype *g, - const FINT li, const FINT lj, const FINT lk, const FINT ll, - const CINTEnvVars *envs); - -void CINTnabla1k_2e(dtype *f, const dtype *g, - const FINT li, const FINT lj, const FINT lk, const FINT ll, - const CINTEnvVars *envs); - -void CINTnabla1l_2e(dtype *f, const dtype *g, - const FINT li, const FINT lj, const FINT lk, const FINT ll, - const CINTEnvVars *envs); - -void CINTx1i_2e(dtype *f, const dtype *g, const dtype *ri, - const FINT li, const FINT lj, const FINT lk, const FINT ll, - const CINTEnvVars *envs); - -void CINTx1j_2e(dtype *f, const dtype *g, const dtype *rj, - const FINT li, const FINT lj, const FINT lk, const FINT ll, - const CINTEnvVars *envs); - -void CINTx1k_2e(dtype *f, const dtype *g, const dtype *rk, - const FINT li, const FINT lj, const FINT lk, const FINT ll, - const CINTEnvVars *envs); - -void CINTx1l_2e(dtype *f, const dtype *g, const dtype *rl, - const FINT li, const FINT lj, const FINT lk, const FINT ll, - const CINTEnvVars *envs); - -#ifdef WITH_F12 -void CINTinit_int2e_stg_EnvVars(CINTEnvVars *envs, FINT *ng, FINT *shls, - FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env); -void CINTinit_int2e_yp_EnvVars(CINTEnvVars *envs, FINT *ng, FINT *shls, - FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env); -#endif - -#define G2E_D_I(f, g, li, lj, lk, ll) CINTnabla1i_2e(f, g, li, lj, lk, ll, envs) -#define G2E_D_J(f, g, li, lj, lk, ll) CINTnabla1j_2e(f, g, li, lj, lk, ll, envs) -#define G2E_D_K(f, g, li, lj, lk, ll) CINTnabla1k_2e(f, g, li, lj, lk, ll, envs) -#define G2E_D_L(f, g, li, lj, lk, ll) CINTnabla1l_2e(f, g, li, lj, lk, ll, envs) - -#define G2E_R0I(f, g, li, lj, lk, ll) CINTx1i_2e(f, g, envs->ri, li, lj, lk, ll, envs) -#define G2E_R0J(f, g, li, lj, lk, ll) CINTx1j_2e(f, g, envs->rj, li, lj, lk, ll, envs) -#define G2E_R0K(f, g, li, lj, lk, ll) CINTx1k_2e(f, g, envs->rk, li, lj, lk, ll, envs) -#define G2E_R0L(f, g, li, lj, lk, ll) CINTx1l_2e(f, g, envs->rl, li, lj, lk, ll, envs) - -#define G2E_RCI(f, g, li, lj, lk, ll) CINTx1i_2e(f, g, dri, li, lj, lk, ll, envs) -#define G2E_RCJ(f, g, li, lj, lk, ll) CINTx1j_2e(f, g, drj, li, lj, lk, ll, envs) -#define G2E_RCK(f, g, li, lj, lk, ll) CINTx1k_2e(f, g, drk, li, lj, lk, ll, envs) -#define G2E_RCL(f, g, li, lj, lk, ll) CINTx1l_2e(f, g, drl, li, lj, lk, ll, envs) - -#define G2E_R_I(f, g, li, lj, lk, ll) f = g + envs->g_stride_i -#define G2E_R_K(f, g, li, lj, lk, ll) f = g + envs->g_stride_k -#define G2E_R_L(f, g, li, lj, lk, ll) f = g + envs->g_stride_l -#define G2E_R_J(f, g, li, lj, lk, ll) f = g + envs->g_stride_j - - - -//#include - -void CINTgout2e(dtype *g, dtype *gout, FINT *idx, CINTEnvVars *envs, FINT gout_empty); - -FINT CINT2e_loop(dtype *gctr, CINTEnvVars *envs, dtype *cache, FINT *empty); - -CACHE_SIZE_T CINT2e_drv(dtype *out, FINT *dims, CINTEnvVars *envs, CINTOpt *opt, - dtype *cache);//, void (*f_c2s)(dtype *opij, dtype *gctr, FINT *dims, CINTEnvVars *envs, dtype *cache)); -#ifdef __cplusplus -CACHE_SIZE_T CINT2e_spinor_drv(dtype *out, FINT *dims, CINTEnvVars *envs, CINTOpt *opt, - dtype *cache, void (*f_e1_c2s)(...), void (*f_e2_c2s)(...)); -CACHE_SIZE_T CINT3c2e_drv(dtype *out, FINT *dims, CINTEnvVars *envs, CINTOpt *opt, - dtype *cache, void (*f_e1_c2s)(...), FINT is_ssc); -CACHE_SIZE_T CINT3c2e_spinor_drv(dtype *out, FINT *dims, CINTEnvVars *envs, CINTOpt *opt, - dtype *cache, void (*f_e1_c2s)(...), FINT is_ssc); -#else -CACHE_SIZE_T CINT2e_spinor_drv(dtype *out, FINT *dims, CINTEnvVars *envs, CINTOpt *opt, - dtype *cache, void (*f_e1_c2s)(), void (*f_e2_c2s)()); -CACHE_SIZE_T CINT3c2e_drv(dtype *out, FINT *dims, CINTEnvVars *envs, CINTOpt *opt, - dtype *cache, void (*f_e1_c2s)(), FINT is_ssc); -CACHE_SIZE_T CINT3c2e_spinor_drv(dtype *out, FINT *dims, CINTEnvVars *envs, CINTOpt *opt, - dtype *cache, void (*f_e1_c2s)(), FINT is_ssc); -#endif -CACHE_SIZE_T CINT2c2e_drv(dtype *out, FINT *dims, CINTEnvVars *envs, CINTOpt *opt, - dtype *cache, void (*f_c2s)(dtype *opij, dtype *gctr, FINT *dims, CINTEnvVars *envs, dtype *cache)); - - - -#ifdef __cplusplus -CACHE_SIZE_T CINT2c2e_spinor_drv(dtype *out, FINT *dims, CINTEnvVars *envs, CINTOpt *opt, - dtype *cache, void (*f_e1_c2s)(...)); -#else -CACHE_SIZE_T CINT2c2e_spinor_drv(dtype *out, FINT *dims, CINTEnvVars *envs, CINTOpt *opt, - dtype *cache, void (*f_e1_c2s)()); -#endif - - -void CINTgout1e_int1e_kin(dtype *gout, dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { - if (print) printf("inside fgout\n"); - if (print) printf("envs-> nf %d\n", envs->nf); - //printf("inside fgout\n"); - FINT nf = envs->nf; - //printf("a\n"); - if (print) printf("got nf\n"); - FINT ix, iy, iz, n; - if (print) printf("engs->g-size, %d", envs->g_size); - //printf("a\n"); - dtype *g0 = g; - dtype *g1 = g0 + envs->g_size * 3; - dtype *g2 = g1 + envs->g_size * 3; - dtype *g3 = g2 + envs->g_size * 3; - dtype s[9]; - //printf("a\n"); - if (print) printf("before g1e_d_j\n"); - G1E_D_J(g1, g0, envs->i_l+0, envs->j_l+0, 0); - G1E_D_J(g2, g0, envs->i_l+0, envs->j_l+1, 0); - G1E_D_J(g3, g2, envs->i_l+0, envs->j_l+0, 0); - - //CINTnabla1j_1e(f, g, li, lj, lk, envs) - //CINTnabla1j_1e(g1, g0, envs->i_l+0, envs->j_l+0, 0, envs); - ///CINTnabla1j_1e(g2, g0, envs->i_l+0, envs->j_l+1, 0, envs); - //CINTnabla1j_1e(g3, g2, envs->i_l+0, envs->j_l+0, 0, envs); - - if (print) printf("for loop\n"); - - for (n = 0; n < nf; n++) { - ix = idx[0+n*3]; - iy = idx[1+n*3]; - iz = idx[2+n*3]; - s[0] = + g3[ix+0]*g0[iy+0]*g0[iz+0]; - s[1] = + g2[ix+0]*g1[iy+0]*g0[iz+0]; - s[2] = + g2[ix+0]*g0[iy+0]*g1[iz+0]; - s[3] = + g1[ix+0]*g2[iy+0]*g0[iz+0]; - s[4] = + g0[ix+0]*g3[iy+0]*g0[iz+0]; - s[5] = + g0[ix+0]*g2[iy+0]*g1[iz+0]; - s[6] = + g1[ix+0]*g0[iy+0]*g2[iz+0]; - s[7] = + g0[ix+0]*g1[iy+0]*g2[iz+0]; - s[8] = + g0[ix+0]*g0[iy+0]*g3[iz+0]; - - if (gout_empty) { - gout[n*1+0] = - s[0] - s[4] - s[8]; - } else { - gout[n*1+0] += - s[0] - s[4] - s[8]; - } - } - if (print) printf("done fgout\n"); -} - -void int1e_kin_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { -FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 1}; -CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); -} -CACHE_SIZE_T int1e_kin_cart(dtype *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { -FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 1}; -CINTEnvVars envs; -CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -#ifdef __cplusplus -envs.f_gout = (void (*)(...))&CINTgout1e_int1e_kin; -#else -envs.f_gout = &CINTgout1e_int1e_kin; -#endif -envs.common_factor *= 0.5; -return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 0); -} -CACHE_SIZE_T int1e_kin_sph(dtype *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, -CINTOpt *opt, dtype *cache) { - - WHICH_INTEGRAL = INT1E_KIN; - if (print) printf("int1e_kin_sph>\n"); - //printf("shls %d %d \n", shls[0], shls[1]); - //int shls[] = {0, 0}; - FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 1}; - CINTEnvVars envs; - CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); - if (print) printf("int1e_kin_sph> post init env\n"); - - #ifdef __cplusplus - if (print) printf("before gout\n"); - envs.f_gout = (void (*)(...))&CINTgout1e_int1e_kin; - //f_gout = CINTgout1e_int1e_kin; - - if (print) printf("after gout \n"); - #else - envs.f_gout = &CINTgout1e_int1e_kin; - #endif - - if (print) printf("\n\n\ncommon_factor %f\n\n\n", envs.common_factor); - envs.common_factor *= 0.5; - if (print) printf("Calling cint1e_drv\n"); - return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 0); -} -CACHE_SIZE_T int1e_kin_spinor(dtype *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { -FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 1}; -CINTEnvVars envs; -CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -#ifdef __cplusplus -envs.f_gout = (void (*)(...))&CINTgout1e_int1e_kin; -#else -envs.f_gout = &CINTgout1e_int1e_kin; -#endif -envs.common_factor *= 0.5; -return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 0); -} -ALL_CINT1E(int1e_kin) -ALL_CINT1E_FORTRAN_(int1e_kin) - -void CINTgout1e_int1e_ia01p(dtype *gout, dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { -FINT nf = envs->nf; -FINT nrys_roots = envs->nrys_roots; -FINT ix, iy, iz, n, i; -dtype *g0 = g; -dtype *g1 = g0 + envs->g_size * 3; -dtype *g2 = g1 + envs->g_size * 3; -dtype *g3 = g2 + envs->g_size * 3; -G2E_D_J(g1, g0, envs->i_l+0, envs->j_l+0, 0, 0); -G2E_D_J(g2, g0, envs->i_l+0, envs->j_l+1, 0, 0); -G2E_D_I(g3, g0, envs->i_l+0, envs->j_l+1, 0, 0); -for (ix = 0; ix < envs->g_size * 3; ix++) {g2[ix] += g3[ix];} -G2E_D_J(g3, g2, envs->i_l+0, envs->j_l+0, 0, 0); -dtype s[9]; -for (n = 0; n < nf; n++) { -ix = idx[0+n*3]; -iy = idx[1+n*3]; -iz = idx[2+n*3]; -for (i = 0; i < 9; i++) { s[i] = 0; } -for (i = 0; i < nrys_roots; i++) { -s[0] += g3[ix+i] * g0[iy+i] * g0[iz+i]; -s[1] += g2[ix+i] * g1[iy+i] * g0[iz+i]; -s[2] += g2[ix+i] * g0[iy+i] * g1[iz+i]; -s[3] += g1[ix+i] * g2[iy+i] * g0[iz+i]; -s[4] += g0[ix+i] * g3[iy+i] * g0[iz+i]; -s[5] += g0[ix+i] * g2[iy+i] * g1[iz+i]; -s[6] += g1[ix+i] * g0[iy+i] * g2[iz+i]; -s[7] += g0[ix+i] * g1[iy+i] * g2[iz+i]; -s[8] += g0[ix+i] * g0[iy+i] * g3[iz+i]; -} -if (gout_empty) { -gout[n*3+0] = + s[5] - s[7]; -gout[n*3+1] = + s[6] - s[2]; -gout[n*3+2] = + s[1] - s[3]; -} else { -gout[n*3+0] += + s[5] - s[7]; -gout[n*3+1] += + s[6] - s[2]; -gout[n*3+2] += + s[1] - s[3]; -}}} -void int1e_ia01p_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { -FINT ng[] = {1, 2, 0, 0, 2, 1, 0, 3}; -CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); -} -CACHE_SIZE_T int1e_ia01p_cart(dtype *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { -FINT ng[] = {1, 2, 0, 0, 2, 1, 0, 3}; -CINTEnvVars envs; -CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -#ifdef __cplusplus -envs.f_gout = (void (*)(...))&CINTgout1e_int1e_ia01p; -#else -#endif -return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 1); -} -CACHE_SIZE_T int1e_ia01p_sph(dtype *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { -FINT ng[] = {1, 2, 0, 0, 2, 1, 0, 3}; -CINTEnvVars envs; -CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -#ifdef __cplusplus -envs.f_gout = (void (*)(...))&CINTgout1e_int1e_ia01p; -#else -envs.f_gout = &CINTgout1e_int1e_ia01p; -#endif - -return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 1); -} -/*CACHE_SIZE_T int1e_ia01p_spinor(dtype *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { -FINT ng[] = {1, 2, 0, 0, 2, 1, 0, 3}; -CINTEnvVars envs; -CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -envs.f_gout = &CINTgout1e_int1e_ia01p; -return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 1); -} -ALL_CINT1E(int1e_ia01p) -ALL_CINT1E_FORTRAN_(int1e_ia01p) - -void CINTgout1e_int1e_giao_irjxp(dtype *gout, dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { -FINT nf = envs->nf; -FINT ix, iy, iz, n; -dtype *g0 = g; -dtype *g1 = g0 + envs->g_size * 3; -dtype *g2 = g1 + envs->g_size * 3; -dtype *g3 = g2 + envs->g_size * 3; -dtype s[9]; -G1E_D_J(g1, g0, envs->i_l+0, envs->j_l+0, 0); -G1E_R_J(g2, g0, envs->i_l+0, envs->j_l+1, 0); -G1E_D_J(g3, g2, envs->i_l+0, envs->j_l+0, 0); -for (n = 0; n < nf; n++) { -ix = idx[0+n*3]; -iy = idx[1+n*3]; -iz = idx[2+n*3]; -s[0] = + g3[ix+0]*g0[iy+0]*g0[iz+0]; -s[1] = + g2[ix+0]*g1[iy+0]*g0[iz+0]; -s[2] = + g2[ix+0]*g0[iy+0]*g1[iz+0]; -s[3] = + g1[ix+0]*g2[iy+0]*g0[iz+0]; -s[4] = + g0[ix+0]*g3[iy+0]*g0[iz+0]; -s[5] = + g0[ix+0]*g2[iy+0]*g1[iz+0]; -s[6] = + g1[ix+0]*g0[iy+0]*g2[iz+0]; -s[7] = + g0[ix+0]*g1[iy+0]*g2[iz+0]; -s[8] = + g0[ix+0]*g0[iy+0]*g3[iz+0]; -if (gout_empty) { -gout[n*3+0] = + s[5] - s[7]; -gout[n*3+1] = + s[6] - s[2]; -gout[n*3+2] = + s[1] - s[3]; -} else { -gout[n*3+0] += + s[5] - s[7]; -gout[n*3+1] += + s[6] - s[2]; -gout[n*3+2] += + s[1] - s[3]; -}}} -void int1e_giao_irjxp_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { -FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 3}; -CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); -} -CACHE_SIZE_T int1e_giao_irjxp_cart(dtype *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { -FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 3}; -CINTEnvVars envs; -CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -envs.f_gout = &CINTgout1e_int1e_giao_irjxp; -return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 0); -} -CACHE_SIZE_T int1e_giao_irjxp_sph(dtype *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { -FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 3}; -CINTEnvVars envs; -CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -envs.f_gout = &CINTgout1e_int1e_giao_irjxp; -return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 0); -} -CACHE_SIZE_T int1e_giao_irjxp_spinor(dtype *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { -FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 3}; -CINTEnvVars envs; -CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -envs.f_gout = &CINTgout1e_int1e_giao_irjxp; -return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 0); -} -ALL_CINT1E(int1e_giao_irjxp) -ALL_CINT1E_FORTRAN_(int1e_giao_irjxp) - -void CINTgout1e_int1e_cg_irxp(dtype *gout, dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { -FINT nf = envs->nf; -FINT ix, iy, iz, n; -dtype *g0 = g; -dtype *g1 = g0 + envs->g_size * 3; -dtype *g2 = g1 + envs->g_size * 3; -dtype *g3 = g2 + envs->g_size * 3; -dtype drj[3]; -drj[0] = envs->rj[0] - envs->env[PTR_COMMON_ORIG+0]; -drj[1] = envs->rj[1] - envs->env[PTR_COMMON_ORIG+1]; -drj[2] = envs->rj[2] - envs->env[PTR_COMMON_ORIG+2]; -dtype s[9]; -G1E_D_J(g1, g0, envs->i_l+0, envs->j_l+0, 0); -G1E_RCJ(g2, g0, envs->i_l+0, envs->j_l+1, 0); -G1E_D_J(g3, g2, envs->i_l+0, envs->j_l+0, 0); -for (n = 0; n < nf; n++) { -ix = idx[0+n*3]; -iy = idx[1+n*3]; -iz = idx[2+n*3]; -s[0] = + g3[ix+0]*g0[iy+0]*g0[iz+0]; -s[1] = + g2[ix+0]*g1[iy+0]*g0[iz+0]; -s[2] = + g2[ix+0]*g0[iy+0]*g1[iz+0]; -s[3] = + g1[ix+0]*g2[iy+0]*g0[iz+0]; -s[4] = + g0[ix+0]*g3[iy+0]*g0[iz+0]; -s[5] = + g0[ix+0]*g2[iy+0]*g1[iz+0]; -s[6] = + g1[ix+0]*g0[iy+0]*g2[iz+0]; -s[7] = + g0[ix+0]*g1[iy+0]*g2[iz+0]; -s[8] = + g0[ix+0]*g0[iy+0]*g3[iz+0]; -if (gout_empty) { -gout[n*3+0] = + s[5] - s[7]; -gout[n*3+1] = + s[6] - s[2]; -gout[n*3+2] = + s[1] - s[3]; -} else { -gout[n*3+0] += + s[5] - s[7]; -gout[n*3+1] += + s[6] - s[2]; -gout[n*3+2] += + s[1] - s[3]; -}}} -void int1e_cg_irxp_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { -FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 3}; -CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); -} -CACHE_SIZE_T int1e_cg_irxp_cart(dtype *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { -FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 3}; -CINTEnvVars envs; -CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -envs.f_gout = &CINTgout1e_int1e_cg_irxp; -return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 0); -} -CACHE_SIZE_T int1e_cg_irxp_sph(dtype *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { -FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 3}; -CINTEnvVars envs; -CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -envs.f_gout = &CINTgout1e_int1e_cg_irxp; -return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 0); -} -CACHE_SIZE_T int1e_cg_irxp_spinor(dtype *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { -FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 3}; -CINTEnvVars envs; -CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -envs.f_gout = &CINTgout1e_int1e_cg_irxp; -return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 0); -} */ -ALL_CINT1E(int1e_cg_irxp) -ALL_CINT1E_FORTRAN_(int1e_cg_irxp) - -void CINTgout1e_int1e_giao_a11part(dtype *gout, dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { -FINT nf = envs->nf; -FINT nrys_roots = envs->nrys_roots; -FINT ix, iy, iz, n, i; -dtype *g0 = g; -dtype *g1 = g0 + envs->g_size * 3; -dtype *g2 = g1 + envs->g_size * 3; -dtype *g3 = g2 + envs->g_size * 3; -G2E_R_J(g1, g0, envs->i_l+0, envs->j_l+0, 0, 0); -G2E_D_J(g2, g0, envs->i_l+0, envs->j_l+1, 0, 0); -G2E_D_I(g3, g0, envs->i_l+0, envs->j_l+1, 0, 0); -for (ix = 0; ix < envs->g_size * 3; ix++) {g2[ix] += g3[ix];} -G2E_R_J(g3, g2, envs->i_l+0, envs->j_l+0, 0, 0); -dtype s[9]; -for (n = 0; n < nf; n++) { -ix = idx[0+n*3]; -iy = idx[1+n*3]; -iz = idx[2+n*3]; -for (i = 0; i < 9; i++) { s[i] = 0; } -for (i = 0; i < nrys_roots; i++) { -s[0] += g3[ix+i] * g0[iy+i] * g0[iz+i]; -s[1] += g2[ix+i] * g1[iy+i] * g0[iz+i]; -s[2] += g2[ix+i] * g0[iy+i] * g1[iz+i]; -s[3] += g1[ix+i] * g2[iy+i] * g0[iz+i]; -s[4] += g0[ix+i] * g3[iy+i] * g0[iz+i]; -s[5] += g0[ix+i] * g2[iy+i] * g1[iz+i]; -s[6] += g1[ix+i] * g0[iy+i] * g2[iz+i]; -s[7] += g0[ix+i] * g1[iy+i] * g2[iz+i]; -s[8] += g0[ix+i] * g0[iy+i] * g3[iz+i]; -} -if (gout_empty) { -gout[n*9+0] = + s[0]; -gout[n*9+1] = + s[1]; -gout[n*9+2] = + s[2]; -gout[n*9+3] = + s[3]; -gout[n*9+4] = + s[4]; -gout[n*9+5] = + s[5]; -gout[n*9+6] = + s[6]; -gout[n*9+7] = + s[7]; -gout[n*9+8] = + s[8]; -} else { -gout[n*9+0] += + s[0]; -gout[n*9+1] += + s[1]; -gout[n*9+2] += + s[2]; -gout[n*9+3] += + s[3]; -gout[n*9+4] += + s[4]; -gout[n*9+5] += + s[5]; -gout[n*9+6] += + s[6]; -gout[n*9+7] += + s[7]; -gout[n*9+8] += + s[8]; -}}} -void int1e_giao_a11part_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { -FINT ng[] = {1, 2, 0, 0, 2, 1, 0, 9}; -CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); -} -CACHE_SIZE_T int1e_giao_a11part_cart(dtype *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { -FINT ng[] = {1, 2, 0, 0, 2, 1, 0, 9}; -CINTEnvVars envs; -CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -#ifdef __cplusplus -envs.f_gout = (void (*)(...))&CINTgout1e_int1e_giao_a11part; -#else -envs.f_gout = &CINTgout1e_int1e_giao_a11part; -#endif -envs.common_factor *= -0.5; -return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 1); -} -CACHE_SIZE_T int1e_giao_a11part_sph(dtype *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { -FINT ng[] = {1, 2, 0, 0, 2, 1, 0, 9}; -CINTEnvVars envs; -CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -#ifdef __cplusplus -envs.f_gout = (void (*)(...))&CINTgout1e_int1e_giao_a11part; -#else -envs.f_gout = &CINTgout1e_int1e_giao_a11part; -#endif -envs.common_factor *= -0.5; -return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 1); -} -CACHE_SIZE_T int1e_giao_a11part_spinor(dtype *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { -FINT ng[] = {1, 2, 0, 0, 2, 1, 0, 9}; -CINTEnvVars envs; -CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -#ifdef __cplusplus -envs.f_gout = (void (*)(...))&CINTgout1e_int1e_giao_a11part; -#else -envs.f_gout = &CINTgout1e_int1e_giao_a11part; -#endif -envs.common_factor *= -0.5; -return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 1); -} -ALL_CINT1E(int1e_giao_a11part) -ALL_CINT1E_FORTRAN_(int1e_giao_a11part) - -void CINTgout1e_int1e_cg_a11part(dtype *gout, dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { -FINT nf = envs->nf; -FINT nrys_roots = envs->nrys_roots; -FINT ix, iy, iz, n, i; -dtype *g0 = g; -dtype *g1 = g0 + envs->g_size * 3; -dtype *g2 = g1 + envs->g_size * 3; -dtype *g3 = g2 + envs->g_size * 3; -dtype drj[3]; -drj[0] = envs->rj[0] - envs->env[PTR_COMMON_ORIG+0]; -drj[1] = envs->rj[1] - envs->env[PTR_COMMON_ORIG+1]; -drj[2] = envs->rj[2] - envs->env[PTR_COMMON_ORIG+2]; -G2E_RCJ(g1, g0, envs->i_l+0, envs->j_l+0, 0, 0); -G2E_D_J(g2, g0, envs->i_l+0, envs->j_l+1, 0, 0); -G2E_D_I(g3, g0, envs->i_l+0, envs->j_l+1, 0, 0); -for (ix = 0; ix < envs->g_size * 3; ix++) {g2[ix] += g3[ix];} -G2E_RCJ(g3, g2, envs->i_l+0, envs->j_l+0, 0, 0); -dtype s[9]; -for (n = 0; n < nf; n++) { -ix = idx[0+n*3]; -iy = idx[1+n*3]; -iz = idx[2+n*3]; -for (i = 0; i < 9; i++) { s[i] = 0; } -for (i = 0; i < nrys_roots; i++) { -s[0] += g3[ix+i] * g0[iy+i] * g0[iz+i]; -s[1] += g2[ix+i] * g1[iy+i] * g0[iz+i]; -s[2] += g2[ix+i] * g0[iy+i] * g1[iz+i]; -s[3] += g1[ix+i] * g2[iy+i] * g0[iz+i]; -s[4] += g0[ix+i] * g3[iy+i] * g0[iz+i]; -s[5] += g0[ix+i] * g2[iy+i] * g1[iz+i]; -s[6] += g1[ix+i] * g0[iy+i] * g2[iz+i]; -s[7] += g0[ix+i] * g1[iy+i] * g2[iz+i]; -s[8] += g0[ix+i] * g0[iy+i] * g3[iz+i]; -} -if (gout_empty) { -gout[n*9+0] = + s[0]; -gout[n*9+1] = + s[1]; -gout[n*9+2] = + s[2]; -gout[n*9+3] = + s[3]; -gout[n*9+4] = + s[4]; -gout[n*9+5] = + s[5]; -gout[n*9+6] = + s[6]; -gout[n*9+7] = + s[7]; -gout[n*9+8] = + s[8]; -} else { -gout[n*9+0] += + s[0]; -gout[n*9+1] += + s[1]; -gout[n*9+2] += + s[2]; -gout[n*9+3] += + s[3]; -gout[n*9+4] += + s[4]; -gout[n*9+5] += + s[5]; -gout[n*9+6] += + s[6]; -gout[n*9+7] += + s[7]; -gout[n*9+8] += + s[8]; -}}} -void int1e_cg_a11part_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { -FINT ng[] = {1, 2, 0, 0, 2, 1, 0, 9}; -CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); -} -CACHE_SIZE_T int1e_cg_a11part_cart(dtype *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { -FINT ng[] = {1, 2, 0, 0, 2, 1, 0, 9}; -CINTEnvVars envs; -CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -#ifdef __cplusplus -envs.f_gout = (void (*)(...))&CINTgout1e_int1e_cg_a11part; -#else -envs.f_gout = &CINTgout1e_int1e_cg_a11part; -#endif -envs.common_factor *= -0.5; -return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 1); -} -CACHE_SIZE_T int1e_cg_a11part_sph(dtype *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { -FINT ng[] = {1, 2, 0, 0, 2, 1, 0, 9}; -CINTEnvVars envs; -CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -#ifdef __cplusplus -envs.f_gout = (void (*)(...))&CINTgout1e_int1e_cg_a11part; -#else -envs.f_gout = &CINTgout1e_int1e_cg_a11part; -#endif -envs.common_factor *= -0.5; -return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 1); -} -CACHE_SIZE_T int1e_cg_a11part_spinor(dtype *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { -FINT ng[] = {1, 2, 0, 0, 2, 1, 0, 9}; -CINTEnvVars envs; -CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -#ifdef __cplusplus -envs.f_gout = (void (*)(...))&CINTgout1e_int1e_cg_a11part; -#else -envs.f_gout = &CINTgout1e_int1e_cg_a11part; -#endif -envs.common_factor *= -0.5; -return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 1); -} -ALL_CINT1E(int1e_cg_a11part) -ALL_CINT1E_FORTRAN_(int1e_cg_a11part) - -void CINTgout1e_int1e_a01gp(dtype *gout, dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { -FINT nf = envs->nf; -FINT nrys_roots = envs->nrys_roots; -FINT ix, iy, iz, n, i; -dtype *g0 = g; -dtype *g1 = g0 + envs->g_size * 3; -dtype *g2 = g1 + envs->g_size * 3; -dtype *g3 = g2 + envs->g_size * 3; -dtype *g4 = g3 + envs->g_size * 3; -dtype *g5 = g4 + envs->g_size * 3; -dtype *g6 = g5 + envs->g_size * 3; -dtype *g7 = g6 + envs->g_size * 3; -dtype rirj[3], c[3]; -rirj[0] = envs->ri[0] - envs->rj[0]; -rirj[1] = envs->ri[1] - envs->rj[1]; -rirj[2] = envs->ri[2] - envs->rj[2]; -c[0] = 1 * rirj[0]; -c[1] = 1 * rirj[1]; -c[2] = 1 * rirj[2]; -G2E_D_J(g1, g0, envs->i_l+2, envs->j_l+0, 0, 0); -G2E_D_J(g2, g0, envs->i_l+1, envs->j_l+1, 0, 0); -G2E_D_I(g3, g0, envs->i_l+1, envs->j_l+1, 0, 0); -for (ix = 0; ix < envs->g_size * 3; ix++) {g2[ix] += g3[ix];} -G2E_D_J(g3, g2, envs->i_l+2, envs->j_l+0, 0, 0); -G2E_R0I(g4, g0, envs->i_l+0, envs->j_l, 0, 0); -G2E_R0I(g5, g1, envs->i_l+0, envs->j_l, 0, 0); -G2E_R0I(g6, g2, envs->i_l+0, envs->j_l, 0, 0); -G2E_R0I(g7, g3, envs->i_l+0, envs->j_l, 0, 0); -dtype s[27]; -for (n = 0; n < nf; n++) { -ix = idx[0+n*3]; -iy = idx[1+n*3]; -iz = idx[2+n*3]; -for (i = 0; i < 27; i++) { s[i] = 0; } -for (i = 0; i < nrys_roots; i++) { -s[0] += g7[ix+i] * g0[iy+i] * g0[iz+i]; -s[1] += g6[ix+i] * g1[iy+i] * g0[iz+i]; -s[2] += g6[ix+i] * g0[iy+i] * g1[iz+i]; -s[3] += g5[ix+i] * g2[iy+i] * g0[iz+i]; -s[4] += g4[ix+i] * g3[iy+i] * g0[iz+i]; -s[5] += g4[ix+i] * g2[iy+i] * g1[iz+i]; -s[6] += g5[ix+i] * g0[iy+i] * g2[iz+i]; -s[7] += g4[ix+i] * g1[iy+i] * g2[iz+i]; -s[8] += g4[ix+i] * g0[iy+i] * g3[iz+i]; -s[9] += g3[ix+i] * g4[iy+i] * g0[iz+i]; -s[10] += g2[ix+i] * g5[iy+i] * g0[iz+i]; -s[11] += g2[ix+i] * g4[iy+i] * g1[iz+i]; -s[12] += g1[ix+i] * g6[iy+i] * g0[iz+i]; -s[13] += g0[ix+i] * g7[iy+i] * g0[iz+i]; -s[14] += g0[ix+i] * g6[iy+i] * g1[iz+i]; -s[15] += g1[ix+i] * g4[iy+i] * g2[iz+i]; -s[16] += g0[ix+i] * g5[iy+i] * g2[iz+i]; -s[17] += g0[ix+i] * g4[iy+i] * g3[iz+i]; -s[18] += g3[ix+i] * g0[iy+i] * g4[iz+i]; -s[19] += g2[ix+i] * g1[iy+i] * g4[iz+i]; -s[20] += g2[ix+i] * g0[iy+i] * g5[iz+i]; -s[21] += g1[ix+i] * g2[iy+i] * g4[iz+i]; -s[22] += g0[ix+i] * g3[iy+i] * g4[iz+i]; -s[23] += g0[ix+i] * g2[iy+i] * g5[iz+i]; -s[24] += g1[ix+i] * g0[iy+i] * g6[iz+i]; -s[25] += g0[ix+i] * g1[iy+i] * g6[iz+i]; -s[26] += g0[ix+i] * g0[iy+i] * g7[iz+i]; -} -if (gout_empty) { -gout[n*9+0] = + c[1]*s[23] - c[2]*s[14] - c[1]*s[25] + c[2]*s[16]; -gout[n*9+1] = + c[1]*s[24] - c[2]*s[15] - c[1]*s[20] + c[2]*s[11]; -gout[n*9+2] = + c[1]*s[19] - c[2]*s[10] - c[1]*s[21] + c[2]*s[12]; -gout[n*9+3] = + c[2]*s[5] - c[0]*s[23] - c[2]*s[7] + c[0]*s[25]; -gout[n*9+4] = + c[2]*s[6] - c[0]*s[24] - c[2]*s[2] + c[0]*s[20]; -gout[n*9+5] = + c[2]*s[1] - c[0]*s[19] - c[2]*s[3] + c[0]*s[21]; -gout[n*9+6] = + c[0]*s[14] - c[1]*s[5] - c[0]*s[16] + c[1]*s[7]; -gout[n*9+7] = + c[0]*s[15] - c[1]*s[6] - c[0]*s[11] + c[1]*s[2]; -gout[n*9+8] = + c[0]*s[10] - c[1]*s[1] - c[0]*s[12] + c[1]*s[3]; -} else { -gout[n*9+0] += + c[1]*s[23] - c[2]*s[14] - c[1]*s[25] + c[2]*s[16]; -gout[n*9+1] += + c[1]*s[24] - c[2]*s[15] - c[1]*s[20] + c[2]*s[11]; -gout[n*9+2] += + c[1]*s[19] - c[2]*s[10] - c[1]*s[21] + c[2]*s[12]; -gout[n*9+3] += + c[2]*s[5] - c[0]*s[23] - c[2]*s[7] + c[0]*s[25]; -gout[n*9+4] += + c[2]*s[6] - c[0]*s[24] - c[2]*s[2] + c[0]*s[20]; -gout[n*9+5] += + c[2]*s[1] - c[0]*s[19] - c[2]*s[3] + c[0]*s[21]; -gout[n*9+6] += + c[0]*s[14] - c[1]*s[5] - c[0]*s[16] + c[1]*s[7]; -gout[n*9+7] += + c[0]*s[15] - c[1]*s[6] - c[0]*s[11] + c[1]*s[2]; -gout[n*9+8] += + c[0]*s[10] - c[1]*s[1] - c[0]*s[12] + c[1]*s[3]; -}}} -void int1e_a01gp_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { -FINT ng[] = {2, 2, 0, 0, 3, 1, 0, 9}; -CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); -} -CACHE_SIZE_T int1e_a01gp_cart(dtype *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { -FINT ng[] = {2, 2, 0, 0, 3, 1, 0, 9}; -CINTEnvVars envs; -CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -#ifdef __cplusplus -envs.f_gout = (void (*)(...))&CINTgout1e_int1e_a01gp; -#else -envs.f_gout = &CINTgout1e_int1e_a01gp; -#endif -envs.common_factor *= 0.5; -if (out != NULL && envs.shls[0] == envs.shls[1]) { -FINT i, nout; -FINT counts[4]; -counts[0] = envs.nfi * envs.x_ctr[0]; -counts[1] = envs.nfj * envs.x_ctr[1]; -counts[2] = 1; -counts[3] = 1; -if (dims == NULL) { dims = counts; } -nout = dims[0] * dims[1]; -for (i = 0; i < envs.ncomp_e1 * envs.ncomp_tensor; i++) { -c2s_dset0(out+nout*i, dims, counts); } - -return 0; } -return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 1); -} -CACHE_SIZE_T int1e_a01gp_sph(dtype *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { -FINT ng[] = {2, 2, 0, 0, 3, 1, 0, 9}; -CINTEnvVars envs; -CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -#ifdef __cplusplus -envs.f_gout = (void (*)(...))&CINTgout1e_int1e_a01gp; -#else -envs.f_gout = &CINTgout1e_int1e_a01gp; -#endif -envs.common_factor *= 0.5; -if (out != NULL && envs.shls[0] == envs.shls[1]) { -FINT i, nout; -FINT counts[4]; -counts[0] = (envs.i_l*2+1) * envs.x_ctr[0]; -counts[1] = (envs.j_l*2+1) * envs.x_ctr[1]; -counts[2] = 1; -counts[3] = 1; -if (dims == NULL) { dims = counts; } -nout = dims[0] * dims[1]; -for (i = 0; i < envs.ncomp_e1 * envs.ncomp_tensor; i++) { -c2s_dset0(out+nout*i, dims, counts); } -return 0; } -return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 1); -} -CACHE_SIZE_T int1e_a01gp_spinor(dtype *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { -FINT ng[] = {2, 2, 0, 0, 3, 1, 0, 9}; -CINTEnvVars envs; -CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -#ifdef __cplusplus -envs.f_gout = (void (*)(...))&CINTgout1e_int1e_a01gp; -#else -envs.f_gout = &CINTgout1e_int1e_a01gp; -#endif -envs.common_factor *= 0.5; -if (out != NULL && envs.shls[0] == envs.shls[1]) { -FINT i, nout; -FINT counts[4]; -counts[0] = CINTcgto_spinor(envs.shls[0], envs.bas); -counts[1] = CINTcgto_spinor(envs.shls[1], envs.bas); -counts[2] = 1; -counts[3] = 1; -if (dims == NULL) { dims = counts; } -nout = dims[0] * dims[1]; -for (i = 0; i < envs.ncomp_tensor; i++) { -c2s_zset0(out+nout*i, dims, counts); } -return 0; } -return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 1); -} -ALL_CINT1E(int1e_a01gp) -ALL_CINT1E_FORTRAN_(int1e_a01gp) - -void CINTgout1e_int1e_igkin(dtype *gout, dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { -FINT nf = envs->nf; -FINT ix, iy, iz, n; -dtype *g0 = g; -dtype *g1 = g0 + envs->g_size * 3; -dtype *g2 = g1 + envs->g_size * 3; -dtype *g3 = g2 + envs->g_size * 3; -dtype *g4 = g3 + envs->g_size * 3; -dtype *g5 = g4 + envs->g_size * 3; -dtype *g6 = g5 + envs->g_size * 3; -dtype *g7 = g6 + envs->g_size * 3; -dtype rirj[3], c[3]; -rirj[0] = envs->ri[0] - envs->rj[0]; -rirj[1] = envs->ri[1] - envs->rj[1]; -rirj[2] = envs->ri[2] - envs->rj[2]; -c[0] = 1 * rirj[0]; -c[1] = 1 * rirj[1]; -c[2] = 1 * rirj[2]; -dtype s[27]; -G1E_D_J(g1, g0, envs->i_l+1, envs->j_l+0, 0); -G1E_D_J(g2, g0, envs->i_l+1, envs->j_l+1, 0); -G1E_D_J(g3, g2, envs->i_l+1, envs->j_l+0, 0); -G1E_R0I(g4, g0, envs->i_l+0, envs->j_l, 0); -G1E_R0I(g5, g1, envs->i_l+0, envs->j_l, 0); -G1E_R0I(g6, g2, envs->i_l+0, envs->j_l, 0); -G1E_R0I(g7, g3, envs->i_l+0, envs->j_l, 0); -for (n = 0; n < nf; n++) { -ix = idx[0+n*3]; -iy = idx[1+n*3]; -iz = idx[2+n*3]; -s[0] = + g7[ix+0]*g0[iy+0]*g0[iz+0]; -s[1] = + g6[ix+0]*g1[iy+0]*g0[iz+0]; -s[2] = + g6[ix+0]*g0[iy+0]*g1[iz+0]; -s[3] = + g5[ix+0]*g2[iy+0]*g0[iz+0]; -s[4] = + g4[ix+0]*g3[iy+0]*g0[iz+0]; -s[5] = + g4[ix+0]*g2[iy+0]*g1[iz+0]; -s[6] = + g5[ix+0]*g0[iy+0]*g2[iz+0]; -s[7] = + g4[ix+0]*g1[iy+0]*g2[iz+0]; -s[8] = + g4[ix+0]*g0[iy+0]*g3[iz+0]; -s[9] = + g3[ix+0]*g4[iy+0]*g0[iz+0]; -s[10] = + g2[ix+0]*g5[iy+0]*g0[iz+0]; -s[11] = + g2[ix+0]*g4[iy+0]*g1[iz+0]; -s[12] = + g1[ix+0]*g6[iy+0]*g0[iz+0]; -s[13] = + g0[ix+0]*g7[iy+0]*g0[iz+0]; -s[14] = + g0[ix+0]*g6[iy+0]*g1[iz+0]; -s[15] = + g1[ix+0]*g4[iy+0]*g2[iz+0]; -s[16] = + g0[ix+0]*g5[iy+0]*g2[iz+0]; -s[17] = + g0[ix+0]*g4[iy+0]*g3[iz+0]; -s[18] = + g3[ix+0]*g0[iy+0]*g4[iz+0]; -s[19] = + g2[ix+0]*g1[iy+0]*g4[iz+0]; -s[20] = + g2[ix+0]*g0[iy+0]*g5[iz+0]; -s[21] = + g1[ix+0]*g2[iy+0]*g4[iz+0]; -s[22] = + g0[ix+0]*g3[iy+0]*g4[iz+0]; -s[23] = + g0[ix+0]*g2[iy+0]*g5[iz+0]; -s[24] = + g1[ix+0]*g0[iy+0]*g6[iz+0]; -s[25] = + g0[ix+0]*g1[iy+0]*g6[iz+0]; -s[26] = + g0[ix+0]*g0[iy+0]*g7[iz+0]; -if (gout_empty) { -gout[n*3+0] = + c[1]*s[18] - c[2]*s[9] + c[1]*s[22] - c[2]*s[13] + c[1]*s[26] - c[2]*s[17]; -gout[n*3+1] = + c[2]*s[0] - c[0]*s[18] + c[2]*s[4] - c[0]*s[22] + c[2]*s[8] - c[0]*s[26]; -gout[n*3+2] = + c[0]*s[9] - c[1]*s[0] + c[0]*s[13] - c[1]*s[4] + c[0]*s[17] - c[1]*s[8]; -} else { -gout[n*3+0] += + c[1]*s[18] - c[2]*s[9] + c[1]*s[22] - c[2]*s[13] + c[1]*s[26] - c[2]*s[17]; -gout[n*3+1] += + c[2]*s[0] - c[0]*s[18] + c[2]*s[4] - c[0]*s[22] + c[2]*s[8] - c[0]*s[26]; -gout[n*3+2] += + c[0]*s[9] - c[1]*s[0] + c[0]*s[13] - c[1]*s[4] + c[0]*s[17] - c[1]*s[8]; -}}} -void int1e_igkin_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { -FINT ng[] = {1, 2, 0, 0, 3, 1, 1, 3}; -CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); -} -/* -CACHE_SIZE_T int1e_igkin_cart(dtype *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { -FINT ng[] = {1, 2, 0, 0, 3, 1, 1, 3}; -CINTEnvVars envs; -CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -envs.f_gout = &CINTgout1e_int1e_igkin; -envs.common_factor *= 0.25; -if (out != NULL && envs.shls[0] == envs.shls[1]) { -FINT i, nout; -FINT counts[4]; -counts[0] = envs.nfi * envs.x_ctr[0]; -counts[1] = envs.nfj * envs.x_ctr[1]; -counts[2] = 1; -counts[3] = 1; -if (dims == NULL) { dims = counts; } -nout = dims[0] * dims[1]; -for (i = 0; i < envs.ncomp_e1 * envs.ncomp_tensor; i++) { -c2s_dset0(out+nout*i, dims, counts); } -return 0; } -return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 0); -} -CACHE_SIZE_T int1e_igkin_sph(dtype *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { -FINT ng[] = {1, 2, 0, 0, 3, 1, 1, 3}; -CINTEnvVars envs; -CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -envs.f_gout = &CINTgout1e_int1e_igkin; -envs.common_factor *= 0.25; -if (out != NULL && envs.shls[0] == envs.shls[1]) { -FINT i, nout; -FINT counts[4]; -counts[0] = (envs.i_l*2+1) * envs.x_ctr[0]; -counts[1] = (envs.j_l*2+1) * envs.x_ctr[1]; -counts[2] = 1; -counts[3] = 1; -if (dims == NULL) { dims = counts; } -nout = dims[0] * dims[1]; -for (i = 0; i < envs.ncomp_e1 * envs.ncomp_tensor; i++) { -c2s_dset0(out+nout*i, dims, counts); } -return 0; } -return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 0); -} -CACHE_SIZE_T int1e_igkin_spinor(dtype *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { -FINT ng[] = {1, 2, 0, 0, 3, 1, 1, 3}; -CINTEnvVars envs; -CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -envs.f_gout = &CINTgout1e_int1e_igkin; -envs.common_factor *= 0.25; -if (out != NULL && envs.shls[0] == envs.shls[1]) { -FINT i, nout; -FINT counts[4]; -counts[0] = CINTcgto_spinor(envs.shls[0], envs.bas); -counts[1] = CINTcgto_spinor(envs.shls[1], envs.bas); -counts[2] = 1; -counts[3] = 1; -if (dims == NULL) { dims = counts; } -nout = dims[0] * dims[1]; -for (i = 0; i < envs.ncomp_tensor; i++) { -c2s_zset0(out+nout*i, dims, counts); } -return 0; } -return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 0); -} -ALL_CINT1E(int1e_igkin) -ALL_CINT1E_FORTRAN_(int1e_igkin) - -void CINTgout1e_int1e_igovlp(dtype *gout, dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { -FINT nf = envs->nf; -FINT ix, iy, iz, n; -dtype *g0 = g; -dtype *g1 = g0 + envs->g_size * 3; -dtype rirj[3], c[3]; -rirj[0] = envs->ri[0] - envs->rj[0]; -rirj[1] = envs->ri[1] - envs->rj[1]; -rirj[2] = envs->ri[2] - envs->rj[2]; -c[0] = 1 * rirj[0]; -c[1] = 1 * rirj[1]; -c[2] = 1 * rirj[2]; -dtype s[3]; -G1E_R0I(g1, g0, envs->i_l+0, envs->j_l, 0); -for (n = 0; n < nf; n++) { -ix = idx[0+n*3]; -iy = idx[1+n*3]; -iz = idx[2+n*3]; -s[0] = + g1[ix+0]*g0[iy+0]*g0[iz+0]; -s[1] = + g0[ix+0]*g1[iy+0]*g0[iz+0]; -s[2] = + g0[ix+0]*g0[iy+0]*g1[iz+0]; -if (gout_empty) { -gout[n*3+0] = - c[1]*s[2] + c[2]*s[1]; -gout[n*3+1] = - c[2]*s[0] + c[0]*s[2]; -gout[n*3+2] = - c[0]*s[1] + c[1]*s[0]; -} else { -gout[n*3+0] += - c[1]*s[2] + c[2]*s[1]; -gout[n*3+1] += - c[2]*s[0] + c[0]*s[2]; -gout[n*3+2] += - c[0]*s[1] + c[1]*s[0]; -}}} -void int1e_igovlp_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { -FINT ng[] = {1, 0, 0, 0, 1, 1, 1, 3}; -CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); -} -CACHE_SIZE_T int1e_igovlp_cart(dtype *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { -FINT ng[] = {1, 0, 0, 0, 1, 1, 1, 3}; -CINTEnvVars envs; -CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -envs.f_gout = &CINTgout1e_int1e_igovlp; -envs.common_factor *= 0.5; -if (out != NULL && envs.shls[0] == envs.shls[1]) { -FINT i, nout; -FINT counts[4]; -counts[0] = envs.nfi * envs.x_ctr[0]; -counts[1] = envs.nfj * envs.x_ctr[1]; -counts[2] = 1; -counts[3] = 1; -if (dims == NULL) { dims = counts; } -nout = dims[0] * dims[1]; -for (i = 0; i < envs.ncomp_e1 * envs.ncomp_tensor; i++) { -c2s_dset0(out+nout*i, dims, counts); } -return 0; } -return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 0); -} -CACHE_SIZE_T int1e_igovlp_sph(dtype *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { -FINT ng[] = {1, 0, 0, 0, 1, 1, 1, 3}; -CINTEnvVars envs; -CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -envs.f_gout = &CINTgout1e_int1e_igovlp; -envs.common_factor *= 0.5; -if (out != NULL && envs.shls[0] == envs.shls[1]) { -FINT i, nout; -FINT counts[4]; -counts[0] = (envs.i_l*2+1) * envs.x_ctr[0]; -counts[1] = (envs.j_l*2+1) * envs.x_ctr[1]; -counts[2] = 1; -counts[3] = 1; -if (dims == NULL) { dims = counts; } -nout = dims[0] * dims[1]; -for (i = 0; i < envs.ncomp_e1 * envs.ncomp_tensor; i++) { -c2s_dset0(out+nout*i, dims, counts); } -return 0; } -return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 0); -} -CACHE_SIZE_T int1e_igovlp_spinor(dtype *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { -FINT ng[] = {1, 0, 0, 0, 1, 1, 1, 3}; -CINTEnvVars envs; -CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -envs.f_gout = &CINTgout1e_int1e_igovlp; -envs.common_factor *= 0.5; -if (out != NULL && envs.shls[0] == envs.shls[1]) { -FINT i, nout; -FINT counts[4]; -counts[0] = CINTcgto_spinor(envs.shls[0], envs.bas); -counts[1] = CINTcgto_spinor(envs.shls[1], envs.bas); -counts[2] = 1; -counts[3] = 1; -if (dims == NULL) { dims = counts; } -nout = dims[0] * dims[1]; -for (i = 0; i < envs.ncomp_tensor; i++) { -c2s_zset0(out+nout*i, dims, counts); } -return 0; } -return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 0); -} -ALL_CINT1E(int1e_igovlp) -ALL_CINT1E_FORTRAN_(int1e_igovlp) - -void CINTgout1e_int1e_ignuc(dtype *gout, dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { -FINT nf = envs->nf; -FINT nrys_roots = envs->nrys_roots; -FINT ix, iy, iz, n, i; -dtype *g0 = g; -dtype *g1 = g0 + envs->g_size * 3; -dtype rirj[3], c[3]; -rirj[0] = envs->ri[0] - envs->rj[0]; -rirj[1] = envs->ri[1] - envs->rj[1]; -rirj[2] = envs->ri[2] - envs->rj[2]; -c[0] = 1 * rirj[0]; -c[1] = 1 * rirj[1]; -c[2] = 1 * rirj[2]; -G2E_R0I(g1, g0, envs->i_l+0, envs->j_l, 0, 0); -dtype s[3]; -for (n = 0; n < nf; n++) { -ix = idx[0+n*3]; -iy = idx[1+n*3]; -iz = idx[2+n*3]; -for (i = 0; i < 3; i++) { s[i] = 0; } -for (i = 0; i < nrys_roots; i++) { -s[0] += g1[ix+i] * g0[iy+i] * g0[iz+i]; -s[1] += g0[ix+i] * g1[iy+i] * g0[iz+i]; -s[2] += g0[ix+i] * g0[iy+i] * g1[iz+i]; -} -if (gout_empty) { -gout[n*3+0] = - c[1]*s[2] + c[2]*s[1]; -gout[n*3+1] = - c[2]*s[0] + c[0]*s[2]; -gout[n*3+2] = - c[0]*s[1] + c[1]*s[0]; -} else { -gout[n*3+0] += - c[1]*s[2] + c[2]*s[1]; -gout[n*3+1] += - c[2]*s[0] + c[0]*s[2]; -gout[n*3+2] += - c[0]*s[1] + c[1]*s[0]; -}}} -void int1e_ignuc_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { -FINT ng[] = {1, 0, 0, 0, 1, 1, 0, 3}; -CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); -} -CACHE_SIZE_T int1e_ignuc_cart(dtype *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { -FINT ng[] = {1, 0, 0, 0, 1, 1, 0, 3}; -CINTEnvVars envs; -CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -envs.f_gout = &CINTgout1e_int1e_ignuc; -envs.common_factor *= 0.5; -if (out != NULL && envs.shls[0] == envs.shls[1]) { -FINT i, nout; -FINT counts[4]; -counts[0] = envs.nfi * envs.x_ctr[0]; -counts[1] = envs.nfj * envs.x_ctr[1]; -counts[2] = 1; -counts[3] = 1; -if (dims == NULL) { dims = counts; } -nout = dims[0] * dims[1]; -for (i = 0; i < envs.ncomp_e1 * envs.ncomp_tensor; i++) { -c2s_dset0(out+nout*i, dims, counts); } -return 0; } -return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 2); -} -CACHE_SIZE_T int1e_ignuc_sph(dtype *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { -FINT ng[] = {1, 0, 0, 0, 1, 1, 0, 3}; -CINTEnvVars envs; -CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -envs.f_gout = &CINTgout1e_int1e_ignuc; -envs.common_factor *= 0.5; -if (out != NULL && envs.shls[0] == envs.shls[1]) { -FINT i, nout; -FINT counts[4]; -counts[0] = (envs.i_l*2+1) * envs.x_ctr[0]; -counts[1] = (envs.j_l*2+1) * envs.x_ctr[1]; -counts[2] = 1; -counts[3] = 1; -if (dims == NULL) { dims = counts; } -nout = dims[0] * dims[1]; -for (i = 0; i < envs.ncomp_e1 * envs.ncomp_tensor; i++) { -c2s_dset0(out+nout*i, dims, counts); } -return 0; } -return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 2); -} -CACHE_SIZE_T int1e_ignuc_spinor(dtype *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { -FINT ng[] = {1, 0, 0, 0, 1, 1, 0, 3}; -CINTEnvVars envs; -CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -envs.f_gout = &CINTgout1e_int1e_ignuc; -envs.common_factor *= 0.5; -if (out != NULL && envs.shls[0] == envs.shls[1]) { -FINT i, nout; -FINT counts[4]; -counts[0] = CINTcgto_spinor(envs.shls[0], envs.bas); -counts[1] = CINTcgto_spinor(envs.shls[1], envs.bas); -counts[2] = 1; -counts[3] = 1; -if (dims == NULL) { dims = counts; } -nout = dims[0] * dims[1]; -for (i = 0; i < envs.ncomp_tensor; i++) { -c2s_zset0(out+nout*i, dims, counts); } -return 0; } -return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 2); -} -ALL_CINT1E(int1e_ignuc) -ALL_CINT1E_FORTRAN_(int1e_ignuc) - -void CINTgout1e_int1e_pnucp(dtype *gout, dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { -FINT nf = envs->nf; -FINT nrys_roots = envs->nrys_roots; -FINT ix, iy, iz, n, i; -dtype *g0 = g; -dtype *g1 = g0 + envs->g_size * 3; -dtype *g2 = g1 + envs->g_size * 3; -dtype *g3 = g2 + envs->g_size * 3; -G2E_D_J(g1, g0, envs->i_l+1, envs->j_l+0, 0, 0); -G2E_D_I(g2, g0, envs->i_l+0, envs->j_l, 0, 0); -G2E_D_I(g3, g1, envs->i_l+0, envs->j_l, 0, 0); -dtype s[9]; -for (n = 0; n < nf; n++) { -ix = idx[0+n*3]; -iy = idx[1+n*3]; -iz = idx[2+n*3]; -for (i = 0; i < 9; i++) { s[i] = 0; } -for (i = 0; i < nrys_roots; i++) { -s[0] += g3[ix+i] * g0[iy+i] * g0[iz+i]; -s[1] += g2[ix+i] * g1[iy+i] * g0[iz+i]; -s[2] += g2[ix+i] * g0[iy+i] * g1[iz+i]; -s[3] += g1[ix+i] * g2[iy+i] * g0[iz+i]; -s[4] += g0[ix+i] * g3[iy+i] * g0[iz+i]; -s[5] += g0[ix+i] * g2[iy+i] * g1[iz+i]; -s[6] += g1[ix+i] * g0[iy+i] * g2[iz+i]; -s[7] += g0[ix+i] * g1[iy+i] * g2[iz+i]; -s[8] += g0[ix+i] * g0[iy+i] * g3[iz+i]; -} -if (gout_empty) { -gout[n*1+0] = + s[0] + s[4] + s[8]; -} else { -gout[n*1+0] += + s[0] + s[4] + s[8]; -}}} -void int1e_pnucp_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { -FINT ng[] = {1, 1, 0, 0, 2, 1, 0, 1}; -CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); -} -CACHE_SIZE_T int1e_pnucp_cart(dtype *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { -FINT ng[] = {1, 1, 0, 0, 2, 1, 0, 1}; -CINTEnvVars envs; -CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -envs.f_gout = &CINTgout1e_int1e_pnucp; -return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 2); -} -CACHE_SIZE_T int1e_pnucp_sph(dtype *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { -FINT ng[] = {1, 1, 0, 0, 2, 1, 0, 1}; -CINTEnvVars envs; -CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -envs.f_gout = &CINTgout1e_int1e_pnucp; -return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 2); -} -CACHE_SIZE_T int1e_pnucp_spinor(dtype *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { -FINT ng[] = {1, 1, 0, 0, 2, 1, 0, 1}; -CINTEnvVars envs; -CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -envs.f_gout = &CINTgout1e_int1e_pnucp; -return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 2); -} -ALL_CINT1E(int1e_pnucp) -ALL_CINT1E_FORTRAN_(int1e_pnucp) - -void CINTgout1e_int1e_z(dtype *gout, dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { -FINT nf = envs->nf; -FINT ix, iy, iz, n; -dtype *g0 = g; -dtype *g1 = g0 + envs->g_size * 3; -dtype drj[3]; -drj[0] = envs->rj[0] - envs->env[PTR_COMMON_ORIG+0]; -drj[1] = envs->rj[1] - envs->env[PTR_COMMON_ORIG+1]; -drj[2] = envs->rj[2] - envs->env[PTR_COMMON_ORIG+2]; -dtype s[3]; -G1E_RCJ(g1, g0, envs->i_l+0, envs->j_l+0, 0); -for (n = 0; n < nf; n++) { -ix = idx[0+n*3]; -iy = idx[1+n*3]; -iz = idx[2+n*3]; -s[0] = + g1[ix+0]*g0[iy+0]*g0[iz+0]; -s[1] = + g0[ix+0]*g1[iy+0]*g0[iz+0]; -s[2] = + g0[ix+0]*g0[iy+0]*g1[iz+0]; -if (gout_empty) { -gout[n*1+0] = + s[2]; -} else { -gout[n*1+0] += + s[2]; -}}} -void int1e_z_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { -FINT ng[] = {0, 1, 0, 0, 1, 1, 1, 1}; -CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); -} -CACHE_SIZE_T int1e_z_cart(dtype *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { -FINT ng[] = {0, 1, 0, 0, 1, 1, 1, 1}; -CINTEnvVars envs; -CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -envs.f_gout = &CINTgout1e_int1e_z; -return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 0); -} -CACHE_SIZE_T int1e_z_sph(dtype *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { -FINT ng[] = {0, 1, 0, 0, 1, 1, 1, 1}; -CINTEnvVars envs; -CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -envs.f_gout = &CINTgout1e_int1e_z; -return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 0); -} -CACHE_SIZE_T int1e_z_spinor(dtype *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { -FINT ng[] = {0, 1, 0, 0, 1, 1, 1, 1}; -CINTEnvVars envs; -CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -envs.f_gout = &CINTgout1e_int1e_z; -return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 0); -} -ALL_CINT1E(int1e_z) -ALL_CINT1E_FORTRAN_(int1e_z) - -void CINTgout1e_int1e_zz(dtype *gout, dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { -FINT nf = envs->nf; -FINT ix, iy, iz, n; -dtype *g0 = g; -dtype *g1 = g0 + envs->g_size * 3; -dtype *g2 = g1 + envs->g_size * 3; -dtype *g3 = g2 + envs->g_size * 3; -dtype drj[3]; -drj[0] = envs->rj[0] - envs->env[PTR_COMMON_ORIG+0]; -drj[1] = envs->rj[1] - envs->env[PTR_COMMON_ORIG+1]; -drj[2] = envs->rj[2] - envs->env[PTR_COMMON_ORIG+2]; -dtype s[9]; -G1E_RCJ(g1, g0, envs->i_l+0, envs->j_l+0, 0); -G1E_RCJ(g2, g0, envs->i_l+0, envs->j_l+1, 0); -G1E_RCJ(g3, g2, envs->i_l+0, envs->j_l+0, 0); -for (n = 0; n < nf; n++) { -ix = idx[0+n*3]; -iy = idx[1+n*3]; -iz = idx[2+n*3]; -s[0] = + g3[ix+0]*g0[iy+0]*g0[iz+0]; -s[1] = + g2[ix+0]*g1[iy+0]*g0[iz+0]; -s[2] = + g2[ix+0]*g0[iy+0]*g1[iz+0]; -s[3] = + g1[ix+0]*g2[iy+0]*g0[iz+0]; -s[4] = + g0[ix+0]*g3[iy+0]*g0[iz+0]; -s[5] = + g0[ix+0]*g2[iy+0]*g1[iz+0]; -s[6] = + g1[ix+0]*g0[iy+0]*g2[iz+0]; -s[7] = + g0[ix+0]*g1[iy+0]*g2[iz+0]; -s[8] = + g0[ix+0]*g0[iy+0]*g3[iz+0]; -if (gout_empty) { -gout[n*1+0] = + s[8]; -} else { -gout[n*1+0] += + s[8]; -}}} -void int1e_zz_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { -FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 1}; -CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); -} -CACHE_SIZE_T int1e_zz_cart(dtype *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { -FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 1}; -CINTEnvVars envs; -CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -envs.f_gout = &CINTgout1e_int1e_zz; -return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 0); -} -CACHE_SIZE_T int1e_zz_sph(dtype *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { -FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 1}; -CINTEnvVars envs; -CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -envs.f_gout = &CINTgout1e_int1e_zz; -return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 0); -} -CACHE_SIZE_T int1e_zz_spinor(dtype *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { -FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 1}; -CINTEnvVars envs; -CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -envs.f_gout = &CINTgout1e_int1e_zz; -return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 0); -} -ALL_CINT1E(int1e_zz) -ALL_CINT1E_FORTRAN_(int1e_zz) - -void CINTgout1e_int1e_r(dtype *gout, dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { -FINT nf = envs->nf; -FINT ix, iy, iz, n; -dtype *g0 = g; -dtype *g1 = g0 + envs->g_size * 3; -dtype drj[3]; -drj[0] = envs->rj[0] - envs->env[PTR_COMMON_ORIG+0]; -drj[1] = envs->rj[1] - envs->env[PTR_COMMON_ORIG+1]; -drj[2] = envs->rj[2] - envs->env[PTR_COMMON_ORIG+2]; -dtype s[3]; -G1E_RCJ(g1, g0, envs->i_l+0, envs->j_l+0, 0); -for (n = 0; n < nf; n++) { -ix = idx[0+n*3]; -iy = idx[1+n*3]; -iz = idx[2+n*3]; -s[0] = + g1[ix+0]*g0[iy+0]*g0[iz+0]; -s[1] = + g0[ix+0]*g1[iy+0]*g0[iz+0]; -s[2] = + g0[ix+0]*g0[iy+0]*g1[iz+0]; -if (gout_empty) { -gout[n*3+0] = + s[0]; -gout[n*3+1] = + s[1]; -gout[n*3+2] = + s[2]; -} else { -gout[n*3+0] += + s[0]; -gout[n*3+1] += + s[1]; -gout[n*3+2] += + s[2]; -}}} -void int1e_r_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { -FINT ng[] = {0, 1, 0, 0, 1, 1, 1, 3}; -CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); -} -CACHE_SIZE_T int1e_r_cart(dtype *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { -FINT ng[] = {0, 1, 0, 0, 1, 1, 1, 3}; -CINTEnvVars envs; -CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -envs.f_gout = &CINTgout1e_int1e_r; -return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 0); -} -CACHE_SIZE_T int1e_r_sph(dtype *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { -FINT ng[] = {0, 1, 0, 0, 1, 1, 1, 3}; -CINTEnvVars envs; -CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -envs.f_gout = &CINTgout1e_int1e_r; -return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 0); -} -CACHE_SIZE_T int1e_r_spinor(dtype *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { -FINT ng[] = {0, 1, 0, 0, 1, 1, 1, 3}; -CINTEnvVars envs; -CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -envs.f_gout = &CINTgout1e_int1e_r; -return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 0); -} -ALL_CINT1E(int1e_r) -ALL_CINT1E_FORTRAN_(int1e_r) - -void CINTgout1e_int1e_r2(dtype *gout, dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { -FINT nf = envs->nf; -FINT ix, iy, iz, n; -dtype *g0 = g; -dtype *g1 = g0 + envs->g_size * 3; -dtype *g2 = g1 + envs->g_size * 3; -dtype *g3 = g2 + envs->g_size * 3; -dtype drj[3]; -drj[0] = envs->rj[0] - envs->env[PTR_COMMON_ORIG+0]; -drj[1] = envs->rj[1] - envs->env[PTR_COMMON_ORIG+1]; -drj[2] = envs->rj[2] - envs->env[PTR_COMMON_ORIG+2]; -dtype s[9]; -G1E_RCJ(g1, g0, envs->i_l+0, envs->j_l+0, 0); -G1E_RCJ(g2, g0, envs->i_l+0, envs->j_l+1, 0); -G1E_RCJ(g3, g2, envs->i_l+0, envs->j_l+0, 0); -for (n = 0; n < nf; n++) { -ix = idx[0+n*3]; -iy = idx[1+n*3]; -iz = idx[2+n*3]; -s[0] = + g3[ix+0]*g0[iy+0]*g0[iz+0]; -s[1] = + g2[ix+0]*g1[iy+0]*g0[iz+0]; -s[2] = + g2[ix+0]*g0[iy+0]*g1[iz+0]; -s[3] = + g1[ix+0]*g2[iy+0]*g0[iz+0]; -s[4] = + g0[ix+0]*g3[iy+0]*g0[iz+0]; -s[5] = + g0[ix+0]*g2[iy+0]*g1[iz+0]; -s[6] = + g1[ix+0]*g0[iy+0]*g2[iz+0]; -s[7] = + g0[ix+0]*g1[iy+0]*g2[iz+0]; -s[8] = + g0[ix+0]*g0[iy+0]*g3[iz+0]; -if (gout_empty) { -gout[n*1+0] = + s[0] + s[4] + s[8]; -} else { -gout[n*1+0] += + s[0] + s[4] + s[8]; -}}} -void int1e_r2_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { -FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 1}; -CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); -} -CACHE_SIZE_T int1e_r2_cart(dtype *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { -FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 1}; -CINTEnvVars envs; -CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -envs.f_gout = &CINTgout1e_int1e_r2; -return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 0); -} -CACHE_SIZE_T int1e_r2_sph(dtype *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { -FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 1}; -CINTEnvVars envs; -CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -envs.f_gout = &CINTgout1e_int1e_r2; -return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 0); -} -CACHE_SIZE_T int1e_r2_spinor(dtype *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { -FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 1}; -CINTEnvVars envs; -CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -envs.f_gout = &CINTgout1e_int1e_r2; -return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 0); -} -ALL_CINT1E(int1e_r2) -ALL_CINT1E_FORTRAN_(int1e_r2) - -void CINTgout1e_int1e_r4(dtype *gout, dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { -FINT nf = envs->nf; -FINT ix, iy, iz, n; -dtype *g0 = g; -dtype *g1 = g0 + envs->g_size * 3; -dtype *g2 = g1 + envs->g_size * 3; -dtype *g3 = g2 + envs->g_size * 3; -dtype *g4 = g3 + envs->g_size * 3; -dtype *g5 = g4 + envs->g_size * 3; -dtype *g6 = g5 + envs->g_size * 3; -dtype *g7 = g6 + envs->g_size * 3; -dtype *g8 = g7 + envs->g_size * 3; -dtype *g9 = g8 + envs->g_size * 3; -dtype *g10 = g9 + envs->g_size * 3; -dtype *g11 = g10 + envs->g_size * 3; -dtype *g12 = g11 + envs->g_size * 3; -dtype *g13 = g12 + envs->g_size * 3; -dtype *g14 = g13 + envs->g_size * 3; -dtype *g15 = g14 + envs->g_size * 3; -dtype drj[3]; -drj[0] = envs->rj[0] - envs->env[PTR_COMMON_ORIG+0]; -drj[1] = envs->rj[1] - envs->env[PTR_COMMON_ORIG+1]; -drj[2] = envs->rj[2] - envs->env[PTR_COMMON_ORIG+2]; -dtype s[81]; -G1E_RCJ(g1, g0, envs->i_l+0, envs->j_l+0, 0); -G1E_RCJ(g2, g0, envs->i_l+0, envs->j_l+1, 0); -G1E_RCJ(g3, g2, envs->i_l+0, envs->j_l+0, 0); -G1E_RCJ(g4, g0, envs->i_l+0, envs->j_l+2, 0); -G1E_RCJ(g5, g4, envs->i_l+0, envs->j_l+0, 0); -G1E_RCJ(g6, g4, envs->i_l+0, envs->j_l+1, 0); -G1E_RCJ(g7, g6, envs->i_l+0, envs->j_l+0, 0); -G1E_RCJ(g8, g0, envs->i_l+0, envs->j_l+3, 0); -G1E_RCJ(g9, g8, envs->i_l+0, envs->j_l+0, 0); -G1E_RCJ(g10, g8, envs->i_l+0, envs->j_l+1, 0); -G1E_RCJ(g11, g10, envs->i_l+0, envs->j_l+0, 0); -G1E_RCJ(g12, g8, envs->i_l+0, envs->j_l+2, 0); -G1E_RCJ(g13, g12, envs->i_l+0, envs->j_l+0, 0); -G1E_RCJ(g14, g12, envs->i_l+0, envs->j_l+1, 0); -G1E_RCJ(g15, g14, envs->i_l+0, envs->j_l+0, 0); -for (n = 0; n < nf; n++) { -ix = idx[0+n*3]; -iy = idx[1+n*3]; -iz = idx[2+n*3]; -s[0] = + g15[ix+0]*g0[iy+0]*g0[iz+0]; -s[1] = + g14[ix+0]*g1[iy+0]*g0[iz+0]; -s[2] = + g14[ix+0]*g0[iy+0]*g1[iz+0]; -s[3] = + g13[ix+0]*g2[iy+0]*g0[iz+0]; -s[4] = + g12[ix+0]*g3[iy+0]*g0[iz+0]; -s[5] = + g12[ix+0]*g2[iy+0]*g1[iz+0]; -s[6] = + g13[ix+0]*g0[iy+0]*g2[iz+0]; -s[7] = + g12[ix+0]*g1[iy+0]*g2[iz+0]; -s[8] = + g12[ix+0]*g0[iy+0]*g3[iz+0]; -s[9] = + g11[ix+0]*g4[iy+0]*g0[iz+0]; -s[10] = + g10[ix+0]*g5[iy+0]*g0[iz+0]; -s[11] = + g10[ix+0]*g4[iy+0]*g1[iz+0]; -s[12] = + g9[ix+0]*g6[iy+0]*g0[iz+0]; -s[13] = + g8[ix+0]*g7[iy+0]*g0[iz+0]; -s[14] = + g8[ix+0]*g6[iy+0]*g1[iz+0]; -s[15] = + g9[ix+0]*g4[iy+0]*g2[iz+0]; -s[16] = + g8[ix+0]*g5[iy+0]*g2[iz+0]; -s[17] = + g8[ix+0]*g4[iy+0]*g3[iz+0]; -s[18] = + g11[ix+0]*g0[iy+0]*g4[iz+0]; -s[19] = + g10[ix+0]*g1[iy+0]*g4[iz+0]; -s[20] = + g10[ix+0]*g0[iy+0]*g5[iz+0]; -s[21] = + g9[ix+0]*g2[iy+0]*g4[iz+0]; -s[22] = + g8[ix+0]*g3[iy+0]*g4[iz+0]; -s[23] = + g8[ix+0]*g2[iy+0]*g5[iz+0]; -s[24] = + g9[ix+0]*g0[iy+0]*g6[iz+0]; -s[25] = + g8[ix+0]*g1[iy+0]*g6[iz+0]; -s[26] = + g8[ix+0]*g0[iy+0]*g7[iz+0]; -s[27] = + g7[ix+0]*g8[iy+0]*g0[iz+0]; -s[28] = + g6[ix+0]*g9[iy+0]*g0[iz+0]; -s[29] = + g6[ix+0]*g8[iy+0]*g1[iz+0]; -s[30] = + g5[ix+0]*g10[iy+0]*g0[iz+0]; -s[31] = + g4[ix+0]*g11[iy+0]*g0[iz+0]; -s[32] = + g4[ix+0]*g10[iy+0]*g1[iz+0]; -s[33] = + g5[ix+0]*g8[iy+0]*g2[iz+0]; -s[34] = + g4[ix+0]*g9[iy+0]*g2[iz+0]; -s[35] = + g4[ix+0]*g8[iy+0]*g3[iz+0]; -s[36] = + g3[ix+0]*g12[iy+0]*g0[iz+0]; -s[37] = + g2[ix+0]*g13[iy+0]*g0[iz+0]; -s[38] = + g2[ix+0]*g12[iy+0]*g1[iz+0]; -s[39] = + g1[ix+0]*g14[iy+0]*g0[iz+0]; -s[40] = + g0[ix+0]*g15[iy+0]*g0[iz+0]; -s[41] = + g0[ix+0]*g14[iy+0]*g1[iz+0]; -s[42] = + g1[ix+0]*g12[iy+0]*g2[iz+0]; -s[43] = + g0[ix+0]*g13[iy+0]*g2[iz+0]; -s[44] = + g0[ix+0]*g12[iy+0]*g3[iz+0]; -s[45] = + g3[ix+0]*g8[iy+0]*g4[iz+0]; -s[46] = + g2[ix+0]*g9[iy+0]*g4[iz+0]; -s[47] = + g2[ix+0]*g8[iy+0]*g5[iz+0]; -s[48] = + g1[ix+0]*g10[iy+0]*g4[iz+0]; -s[49] = + g0[ix+0]*g11[iy+0]*g4[iz+0]; -s[50] = + g0[ix+0]*g10[iy+0]*g5[iz+0]; -s[51] = + g1[ix+0]*g8[iy+0]*g6[iz+0]; -s[52] = + g0[ix+0]*g9[iy+0]*g6[iz+0]; -s[53] = + g0[ix+0]*g8[iy+0]*g7[iz+0]; -s[54] = + g7[ix+0]*g0[iy+0]*g8[iz+0]; -s[55] = + g6[ix+0]*g1[iy+0]*g8[iz+0]; -s[56] = + g6[ix+0]*g0[iy+0]*g9[iz+0]; -s[57] = + g5[ix+0]*g2[iy+0]*g8[iz+0]; -s[58] = + g4[ix+0]*g3[iy+0]*g8[iz+0]; -s[59] = + g4[ix+0]*g2[iy+0]*g9[iz+0]; -s[60] = + g5[ix+0]*g0[iy+0]*g10[iz+0]; -s[61] = + g4[ix+0]*g1[iy+0]*g10[iz+0]; -s[62] = + g4[ix+0]*g0[iy+0]*g11[iz+0]; -s[63] = + g3[ix+0]*g4[iy+0]*g8[iz+0]; -s[64] = + g2[ix+0]*g5[iy+0]*g8[iz+0]; -s[65] = + g2[ix+0]*g4[iy+0]*g9[iz+0]; -s[66] = + g1[ix+0]*g6[iy+0]*g8[iz+0]; -s[67] = + g0[ix+0]*g7[iy+0]*g8[iz+0]; -s[68] = + g0[ix+0]*g6[iy+0]*g9[iz+0]; -s[69] = + g1[ix+0]*g4[iy+0]*g10[iz+0]; -s[70] = + g0[ix+0]*g5[iy+0]*g10[iz+0]; -s[71] = + g0[ix+0]*g4[iy+0]*g11[iz+0]; -s[72] = + g3[ix+0]*g0[iy+0]*g12[iz+0]; -s[73] = + g2[ix+0]*g1[iy+0]*g12[iz+0]; -s[74] = + g2[ix+0]*g0[iy+0]*g13[iz+0]; -s[75] = + g1[ix+0]*g2[iy+0]*g12[iz+0]; -s[76] = + g0[ix+0]*g3[iy+0]*g12[iz+0]; -s[77] = + g0[ix+0]*g2[iy+0]*g13[iz+0]; -s[78] = + g1[ix+0]*g0[iy+0]*g14[iz+0]; -s[79] = + g0[ix+0]*g1[iy+0]*g14[iz+0]; -s[80] = + g0[ix+0]*g0[iy+0]*g15[iz+0]; -if (gout_empty) { -gout[n*1+0] = + s[0] + 2*s[4] + 2*s[8] + s[40] + 2*s[44] + s[80]; -} else { -gout[n*1+0] += + s[0] + 2*s[4] + 2*s[8] + s[40] + 2*s[44] + s[80]; -}}} -void int1e_r4_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { -FINT ng[] = {0, 4, 0, 0, 4, 1, 1, 1}; -CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); -} -CACHE_SIZE_T int1e_r4_cart(dtype *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { -FINT ng[] = {0, 4, 0, 0, 4, 1, 1, 1}; -CINTEnvVars envs; -CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -envs.f_gout = &CINTgout1e_int1e_r4; -return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 0); -} -CACHE_SIZE_T int1e_r4_sph(dtype *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { -FINT ng[] = {0, 4, 0, 0, 4, 1, 1, 1}; -CINTEnvVars envs; -CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -envs.f_gout = &CINTgout1e_int1e_r4; -return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 0); -} -CACHE_SIZE_T int1e_r4_spinor(dtype *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { -FINT ng[] = {0, 4, 0, 0, 4, 1, 1, 1}; -CINTEnvVars envs; -CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -envs.f_gout = &CINTgout1e_int1e_r4; -return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 0); -} -ALL_CINT1E(int1e_r4) -ALL_CINT1E_FORTRAN_(int1e_r4) - -void CINTgout1e_int1e_rr(dtype *gout, dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { -FINT nf = envs->nf; -FINT ix, iy, iz, n; -dtype *g0 = g; -dtype *g1 = g0 + envs->g_size * 3; -dtype *g2 = g1 + envs->g_size * 3; -dtype *g3 = g2 + envs->g_size * 3; -dtype drj[3]; -drj[0] = envs->rj[0] - envs->env[PTR_COMMON_ORIG+0]; -drj[1] = envs->rj[1] - envs->env[PTR_COMMON_ORIG+1]; -drj[2] = envs->rj[2] - envs->env[PTR_COMMON_ORIG+2]; -dtype s[9]; -G1E_RCJ(g1, g0, envs->i_l+0, envs->j_l+0, 0); -G1E_RCJ(g2, g0, envs->i_l+0, envs->j_l+1, 0); -G1E_RCJ(g3, g2, envs->i_l+0, envs->j_l+0, 0); -for (n = 0; n < nf; n++) { -ix = idx[0+n*3]; -iy = idx[1+n*3]; -iz = idx[2+n*3]; -s[0] = + g3[ix+0]*g0[iy+0]*g0[iz+0]; -s[1] = + g2[ix+0]*g1[iy+0]*g0[iz+0]; -s[2] = + g2[ix+0]*g0[iy+0]*g1[iz+0]; -s[3] = + g1[ix+0]*g2[iy+0]*g0[iz+0]; -s[4] = + g0[ix+0]*g3[iy+0]*g0[iz+0]; -s[5] = + g0[ix+0]*g2[iy+0]*g1[iz+0]; -s[6] = + g1[ix+0]*g0[iy+0]*g2[iz+0]; -s[7] = + g0[ix+0]*g1[iy+0]*g2[iz+0]; -s[8] = + g0[ix+0]*g0[iy+0]*g3[iz+0]; -if (gout_empty) { -gout[n*9+0] = + s[0]; -gout[n*9+1] = + s[1]; -gout[n*9+2] = + s[2]; -gout[n*9+3] = + s[3]; -gout[n*9+4] = + s[4]; -gout[n*9+5] = + s[5]; -gout[n*9+6] = + s[6]; -gout[n*9+7] = + s[7]; -gout[n*9+8] = + s[8]; -} else { -gout[n*9+0] += + s[0]; -gout[n*9+1] += + s[1]; -gout[n*9+2] += + s[2]; -gout[n*9+3] += + s[3]; -gout[n*9+4] += + s[4]; -gout[n*9+5] += + s[5]; -gout[n*9+6] += + s[6]; -gout[n*9+7] += + s[7]; -gout[n*9+8] += + s[8]; -}}} -void int1e_rr_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { -FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 9}; -CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); -} -CACHE_SIZE_T int1e_rr_cart(dtype *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { -FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 9}; -CINTEnvVars envs; -CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -envs.f_gout = &CINTgout1e_int1e_rr; -return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 0); -} -CACHE_SIZE_T int1e_rr_sph(dtype *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { -FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 9}; -CINTEnvVars envs; -CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -envs.f_gout = &CINTgout1e_int1e_rr; -return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 0); -} -CACHE_SIZE_T int1e_rr_spinor(dtype *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { -FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 9}; -CINTEnvVars envs; -CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -envs.f_gout = &CINTgout1e_int1e_rr; -return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 0); -} -ALL_CINT1E(int1e_rr) -ALL_CINT1E_FORTRAN_(int1e_rr) - -void CINTgout1e_int1e_rrr(dtype *gout, dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { -FINT nf = envs->nf; -FINT ix, iy, iz, n; -dtype *g0 = g; -dtype *g1 = g0 + envs->g_size * 3; -dtype *g2 = g1 + envs->g_size * 3; -dtype *g3 = g2 + envs->g_size * 3; -dtype *g4 = g3 + envs->g_size * 3; -dtype *g5 = g4 + envs->g_size * 3; -dtype *g6 = g5 + envs->g_size * 3; -dtype *g7 = g6 + envs->g_size * 3; -dtype drj[3]; -drj[0] = envs->rj[0] - envs->env[PTR_COMMON_ORIG+0]; -drj[1] = envs->rj[1] - envs->env[PTR_COMMON_ORIG+1]; -drj[2] = envs->rj[2] - envs->env[PTR_COMMON_ORIG+2]; -dtype s[27]; -G1E_RCJ(g1, g0, envs->i_l+0, envs->j_l+0, 0); -G1E_RCJ(g2, g0, envs->i_l+0, envs->j_l+1, 0); -G1E_RCJ(g3, g2, envs->i_l+0, envs->j_l+0, 0); -G1E_RCJ(g4, g0, envs->i_l+0, envs->j_l+2, 0); -G1E_RCJ(g5, g4, envs->i_l+0, envs->j_l+0, 0); -G1E_RCJ(g6, g4, envs->i_l+0, envs->j_l+1, 0); -G1E_RCJ(g7, g6, envs->i_l+0, envs->j_l+0, 0); -for (n = 0; n < nf; n++) { -ix = idx[0+n*3]; -iy = idx[1+n*3]; -iz = idx[2+n*3]; -s[0] = + g7[ix+0]*g0[iy+0]*g0[iz+0]; -s[1] = + g6[ix+0]*g1[iy+0]*g0[iz+0]; -s[2] = + g6[ix+0]*g0[iy+0]*g1[iz+0]; -s[3] = + g5[ix+0]*g2[iy+0]*g0[iz+0]; -s[4] = + g4[ix+0]*g3[iy+0]*g0[iz+0]; -s[5] = + g4[ix+0]*g2[iy+0]*g1[iz+0]; -s[6] = + g5[ix+0]*g0[iy+0]*g2[iz+0]; -s[7] = + g4[ix+0]*g1[iy+0]*g2[iz+0]; -s[8] = + g4[ix+0]*g0[iy+0]*g3[iz+0]; -s[9] = + g3[ix+0]*g4[iy+0]*g0[iz+0]; -s[10] = + g2[ix+0]*g5[iy+0]*g0[iz+0]; -s[11] = + g2[ix+0]*g4[iy+0]*g1[iz+0]; -s[12] = + g1[ix+0]*g6[iy+0]*g0[iz+0]; -s[13] = + g0[ix+0]*g7[iy+0]*g0[iz+0]; -s[14] = + g0[ix+0]*g6[iy+0]*g1[iz+0]; -s[15] = + g1[ix+0]*g4[iy+0]*g2[iz+0]; -s[16] = + g0[ix+0]*g5[iy+0]*g2[iz+0]; -s[17] = + g0[ix+0]*g4[iy+0]*g3[iz+0]; -s[18] = + g3[ix+0]*g0[iy+0]*g4[iz+0]; -s[19] = + g2[ix+0]*g1[iy+0]*g4[iz+0]; -s[20] = + g2[ix+0]*g0[iy+0]*g5[iz+0]; -s[21] = + g1[ix+0]*g2[iy+0]*g4[iz+0]; -s[22] = + g0[ix+0]*g3[iy+0]*g4[iz+0]; -s[23] = + g0[ix+0]*g2[iy+0]*g5[iz+0]; -s[24] = + g1[ix+0]*g0[iy+0]*g6[iz+0]; -s[25] = + g0[ix+0]*g1[iy+0]*g6[iz+0]; -s[26] = + g0[ix+0]*g0[iy+0]*g7[iz+0]; -if (gout_empty) { -gout[n*27+0] = + s[0]; -gout[n*27+1] = + s[1]; -gout[n*27+2] = + s[2]; -gout[n*27+3] = + s[3]; -gout[n*27+4] = + s[4]; -gout[n*27+5] = + s[5]; -gout[n*27+6] = + s[6]; -gout[n*27+7] = + s[7]; -gout[n*27+8] = + s[8]; -gout[n*27+9] = + s[9]; -gout[n*27+10] = + s[10]; -gout[n*27+11] = + s[11]; -gout[n*27+12] = + s[12]; -gout[n*27+13] = + s[13]; -gout[n*27+14] = + s[14]; -gout[n*27+15] = + s[15]; -gout[n*27+16] = + s[16]; -gout[n*27+17] = + s[17]; -gout[n*27+18] = + s[18]; -gout[n*27+19] = + s[19]; -gout[n*27+20] = + s[20]; -gout[n*27+21] = + s[21]; -gout[n*27+22] = + s[22]; -gout[n*27+23] = + s[23]; -gout[n*27+24] = + s[24]; -gout[n*27+25] = + s[25]; -gout[n*27+26] = + s[26]; -} else { -gout[n*27+0] += + s[0]; -gout[n*27+1] += + s[1]; -gout[n*27+2] += + s[2]; -gout[n*27+3] += + s[3]; -gout[n*27+4] += + s[4]; -gout[n*27+5] += + s[5]; -gout[n*27+6] += + s[6]; -gout[n*27+7] += + s[7]; -gout[n*27+8] += + s[8]; -gout[n*27+9] += + s[9]; -gout[n*27+10] += + s[10]; -gout[n*27+11] += + s[11]; -gout[n*27+12] += + s[12]; -gout[n*27+13] += + s[13]; -gout[n*27+14] += + s[14]; -gout[n*27+15] += + s[15]; -gout[n*27+16] += + s[16]; -gout[n*27+17] += + s[17]; -gout[n*27+18] += + s[18]; -gout[n*27+19] += + s[19]; -gout[n*27+20] += + s[20]; -gout[n*27+21] += + s[21]; -gout[n*27+22] += + s[22]; -gout[n*27+23] += + s[23]; -gout[n*27+24] += + s[24]; -gout[n*27+25] += + s[25]; -gout[n*27+26] += + s[26]; -}}} -void int1e_rrr_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { -FINT ng[] = {0, 3, 0, 0, 3, 1, 1, 27}; -CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); -} -CACHE_SIZE_T int1e_rrr_cart(dtype *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { -FINT ng[] = {0, 3, 0, 0, 3, 1, 1, 27}; -CINTEnvVars envs; -CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -envs.f_gout = &CINTgout1e_int1e_rrr; -return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 0); -} -CACHE_SIZE_T int1e_rrr_sph(dtype *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { -FINT ng[] = {0, 3, 0, 0, 3, 1, 1, 27}; -CINTEnvVars envs; -CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -envs.f_gout = &CINTgout1e_int1e_rrr; -return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 0); -} -CACHE_SIZE_T int1e_rrr_spinor(dtype *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { -FINT ng[] = {0, 3, 0, 0, 3, 1, 1, 27}; -CINTEnvVars envs; -CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -envs.f_gout = &CINTgout1e_int1e_rrr; -return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 0); -} -ALL_CINT1E(int1e_rrr) -ALL_CINT1E_FORTRAN_(int1e_rrr) - -void CINTgout1e_int1e_rrrr(dtype *gout, dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { -FINT nf = envs->nf; -FINT ix, iy, iz, n; -dtype *g0 = g; -dtype *g1 = g0 + envs->g_size * 3; -dtype *g2 = g1 + envs->g_size * 3; -dtype *g3 = g2 + envs->g_size * 3; -dtype *g4 = g3 + envs->g_size * 3; -dtype *g5 = g4 + envs->g_size * 3; -dtype *g6 = g5 + envs->g_size * 3; -dtype *g7 = g6 + envs->g_size * 3; -dtype *g8 = g7 + envs->g_size * 3; -dtype *g9 = g8 + envs->g_size * 3; -dtype *g10 = g9 + envs->g_size * 3; -dtype *g11 = g10 + envs->g_size * 3; -dtype *g12 = g11 + envs->g_size * 3; -dtype *g13 = g12 + envs->g_size * 3; -dtype *g14 = g13 + envs->g_size * 3; -dtype *g15 = g14 + envs->g_size * 3; -dtype drj[3]; -drj[0] = envs->rj[0] - envs->env[PTR_COMMON_ORIG+0]; -drj[1] = envs->rj[1] - envs->env[PTR_COMMON_ORIG+1]; -drj[2] = envs->rj[2] - envs->env[PTR_COMMON_ORIG+2]; -dtype s[81]; -G1E_RCJ(g1, g0, envs->i_l+0, envs->j_l+0, 0); -G1E_RCJ(g2, g0, envs->i_l+0, envs->j_l+1, 0); -G1E_RCJ(g3, g2, envs->i_l+0, envs->j_l+0, 0); -G1E_RCJ(g4, g0, envs->i_l+0, envs->j_l+2, 0); -G1E_RCJ(g5, g4, envs->i_l+0, envs->j_l+0, 0); -G1E_RCJ(g6, g4, envs->i_l+0, envs->j_l+1, 0); -G1E_RCJ(g7, g6, envs->i_l+0, envs->j_l+0, 0); -G1E_RCJ(g8, g0, envs->i_l+0, envs->j_l+3, 0); -G1E_RCJ(g9, g8, envs->i_l+0, envs->j_l+0, 0); -G1E_RCJ(g10, g8, envs->i_l+0, envs->j_l+1, 0); -G1E_RCJ(g11, g10, envs->i_l+0, envs->j_l+0, 0); -G1E_RCJ(g12, g8, envs->i_l+0, envs->j_l+2, 0); -G1E_RCJ(g13, g12, envs->i_l+0, envs->j_l+0, 0); -G1E_RCJ(g14, g12, envs->i_l+0, envs->j_l+1, 0); -G1E_RCJ(g15, g14, envs->i_l+0, envs->j_l+0, 0); -for (n = 0; n < nf; n++) { -ix = idx[0+n*3]; -iy = idx[1+n*3]; -iz = idx[2+n*3]; -s[0] = + g15[ix+0]*g0[iy+0]*g0[iz+0]; -s[1] = + g14[ix+0]*g1[iy+0]*g0[iz+0]; -s[2] = + g14[ix+0]*g0[iy+0]*g1[iz+0]; -s[3] = + g13[ix+0]*g2[iy+0]*g0[iz+0]; -s[4] = + g12[ix+0]*g3[iy+0]*g0[iz+0]; -s[5] = + g12[ix+0]*g2[iy+0]*g1[iz+0]; -s[6] = + g13[ix+0]*g0[iy+0]*g2[iz+0]; -s[7] = + g12[ix+0]*g1[iy+0]*g2[iz+0]; -s[8] = + g12[ix+0]*g0[iy+0]*g3[iz+0]; -s[9] = + g11[ix+0]*g4[iy+0]*g0[iz+0]; -s[10] = + g10[ix+0]*g5[iy+0]*g0[iz+0]; -s[11] = + g10[ix+0]*g4[iy+0]*g1[iz+0]; -s[12] = + g9[ix+0]*g6[iy+0]*g0[iz+0]; -s[13] = + g8[ix+0]*g7[iy+0]*g0[iz+0]; -s[14] = + g8[ix+0]*g6[iy+0]*g1[iz+0]; -s[15] = + g9[ix+0]*g4[iy+0]*g2[iz+0]; -s[16] = + g8[ix+0]*g5[iy+0]*g2[iz+0]; -s[17] = + g8[ix+0]*g4[iy+0]*g3[iz+0]; -s[18] = + g11[ix+0]*g0[iy+0]*g4[iz+0]; -s[19] = + g10[ix+0]*g1[iy+0]*g4[iz+0]; -s[20] = + g10[ix+0]*g0[iy+0]*g5[iz+0]; -s[21] = + g9[ix+0]*g2[iy+0]*g4[iz+0]; -s[22] = + g8[ix+0]*g3[iy+0]*g4[iz+0]; -s[23] = + g8[ix+0]*g2[iy+0]*g5[iz+0]; -s[24] = + g9[ix+0]*g0[iy+0]*g6[iz+0]; -s[25] = + g8[ix+0]*g1[iy+0]*g6[iz+0]; -s[26] = + g8[ix+0]*g0[iy+0]*g7[iz+0]; -s[27] = + g7[ix+0]*g8[iy+0]*g0[iz+0]; -s[28] = + g6[ix+0]*g9[iy+0]*g0[iz+0]; -s[29] = + g6[ix+0]*g8[iy+0]*g1[iz+0]; -s[30] = + g5[ix+0]*g10[iy+0]*g0[iz+0]; -s[31] = + g4[ix+0]*g11[iy+0]*g0[iz+0]; -s[32] = + g4[ix+0]*g10[iy+0]*g1[iz+0]; -s[33] = + g5[ix+0]*g8[iy+0]*g2[iz+0]; -s[34] = + g4[ix+0]*g9[iy+0]*g2[iz+0]; -s[35] = + g4[ix+0]*g8[iy+0]*g3[iz+0]; -s[36] = + g3[ix+0]*g12[iy+0]*g0[iz+0]; -s[37] = + g2[ix+0]*g13[iy+0]*g0[iz+0]; -s[38] = + g2[ix+0]*g12[iy+0]*g1[iz+0]; -s[39] = + g1[ix+0]*g14[iy+0]*g0[iz+0]; -s[40] = + g0[ix+0]*g15[iy+0]*g0[iz+0]; -s[41] = + g0[ix+0]*g14[iy+0]*g1[iz+0]; -s[42] = + g1[ix+0]*g12[iy+0]*g2[iz+0]; -s[43] = + g0[ix+0]*g13[iy+0]*g2[iz+0]; -s[44] = + g0[ix+0]*g12[iy+0]*g3[iz+0]; -s[45] = + g3[ix+0]*g8[iy+0]*g4[iz+0]; -s[46] = + g2[ix+0]*g9[iy+0]*g4[iz+0]; -s[47] = + g2[ix+0]*g8[iy+0]*g5[iz+0]; -s[48] = + g1[ix+0]*g10[iy+0]*g4[iz+0]; -s[49] = + g0[ix+0]*g11[iy+0]*g4[iz+0]; -s[50] = + g0[ix+0]*g10[iy+0]*g5[iz+0]; -s[51] = + g1[ix+0]*g8[iy+0]*g6[iz+0]; -s[52] = + g0[ix+0]*g9[iy+0]*g6[iz+0]; -s[53] = + g0[ix+0]*g8[iy+0]*g7[iz+0]; -s[54] = + g7[ix+0]*g0[iy+0]*g8[iz+0]; -s[55] = + g6[ix+0]*g1[iy+0]*g8[iz+0]; -s[56] = + g6[ix+0]*g0[iy+0]*g9[iz+0]; -s[57] = + g5[ix+0]*g2[iy+0]*g8[iz+0]; -s[58] = + g4[ix+0]*g3[iy+0]*g8[iz+0]; -s[59] = + g4[ix+0]*g2[iy+0]*g9[iz+0]; -s[60] = + g5[ix+0]*g0[iy+0]*g10[iz+0]; -s[61] = + g4[ix+0]*g1[iy+0]*g10[iz+0]; -s[62] = + g4[ix+0]*g0[iy+0]*g11[iz+0]; -s[63] = + g3[ix+0]*g4[iy+0]*g8[iz+0]; -s[64] = + g2[ix+0]*g5[iy+0]*g8[iz+0]; -s[65] = + g2[ix+0]*g4[iy+0]*g9[iz+0]; -s[66] = + g1[ix+0]*g6[iy+0]*g8[iz+0]; -s[67] = + g0[ix+0]*g7[iy+0]*g8[iz+0]; -s[68] = + g0[ix+0]*g6[iy+0]*g9[iz+0]; -s[69] = + g1[ix+0]*g4[iy+0]*g10[iz+0]; -s[70] = + g0[ix+0]*g5[iy+0]*g10[iz+0]; -s[71] = + g0[ix+0]*g4[iy+0]*g11[iz+0]; -s[72] = + g3[ix+0]*g0[iy+0]*g12[iz+0]; -s[73] = + g2[ix+0]*g1[iy+0]*g12[iz+0]; -s[74] = + g2[ix+0]*g0[iy+0]*g13[iz+0]; -s[75] = + g1[ix+0]*g2[iy+0]*g12[iz+0]; -s[76] = + g0[ix+0]*g3[iy+0]*g12[iz+0]; -s[77] = + g0[ix+0]*g2[iy+0]*g13[iz+0]; -s[78] = + g1[ix+0]*g0[iy+0]*g14[iz+0]; -s[79] = + g0[ix+0]*g1[iy+0]*g14[iz+0]; -s[80] = + g0[ix+0]*g0[iy+0]*g15[iz+0]; -if (gout_empty) { -gout[n*81+0] = + s[0]; -gout[n*81+1] = + s[1]; -gout[n*81+2] = + s[2]; -gout[n*81+3] = + s[3]; -gout[n*81+4] = + s[4]; -gout[n*81+5] = + s[5]; -gout[n*81+6] = + s[6]; -gout[n*81+7] = + s[7]; -gout[n*81+8] = + s[8]; -gout[n*81+9] = + s[9]; -gout[n*81+10] = + s[10]; -gout[n*81+11] = + s[11]; -gout[n*81+12] = + s[12]; -gout[n*81+13] = + s[13]; -gout[n*81+14] = + s[14]; -gout[n*81+15] = + s[15]; -gout[n*81+16] = + s[16]; -gout[n*81+17] = + s[17]; -gout[n*81+18] = + s[18]; -gout[n*81+19] = + s[19]; -gout[n*81+20] = + s[20]; -gout[n*81+21] = + s[21]; -gout[n*81+22] = + s[22]; -gout[n*81+23] = + s[23]; -gout[n*81+24] = + s[24]; -gout[n*81+25] = + s[25]; -gout[n*81+26] = + s[26]; -gout[n*81+27] = + s[27]; -gout[n*81+28] = + s[28]; -gout[n*81+29] = + s[29]; -gout[n*81+30] = + s[30]; -gout[n*81+31] = + s[31]; -gout[n*81+32] = + s[32]; -gout[n*81+33] = + s[33]; -gout[n*81+34] = + s[34]; -gout[n*81+35] = + s[35]; -gout[n*81+36] = + s[36]; -gout[n*81+37] = + s[37]; -gout[n*81+38] = + s[38]; -gout[n*81+39] = + s[39]; -gout[n*81+40] = + s[40]; -gout[n*81+41] = + s[41]; -gout[n*81+42] = + s[42]; -gout[n*81+43] = + s[43]; -gout[n*81+44] = + s[44]; -gout[n*81+45] = + s[45]; -gout[n*81+46] = + s[46]; -gout[n*81+47] = + s[47]; -gout[n*81+48] = + s[48]; -gout[n*81+49] = + s[49]; -gout[n*81+50] = + s[50]; -gout[n*81+51] = + s[51]; -gout[n*81+52] = + s[52]; -gout[n*81+53] = + s[53]; -gout[n*81+54] = + s[54]; -gout[n*81+55] = + s[55]; -gout[n*81+56] = + s[56]; -gout[n*81+57] = + s[57]; -gout[n*81+58] = + s[58]; -gout[n*81+59] = + s[59]; -gout[n*81+60] = + s[60]; -gout[n*81+61] = + s[61]; -gout[n*81+62] = + s[62]; -gout[n*81+63] = + s[63]; -gout[n*81+64] = + s[64]; -gout[n*81+65] = + s[65]; -gout[n*81+66] = + s[66]; -gout[n*81+67] = + s[67]; -gout[n*81+68] = + s[68]; -gout[n*81+69] = + s[69]; -gout[n*81+70] = + s[70]; -gout[n*81+71] = + s[71]; -gout[n*81+72] = + s[72]; -gout[n*81+73] = + s[73]; -gout[n*81+74] = + s[74]; -gout[n*81+75] = + s[75]; -gout[n*81+76] = + s[76]; -gout[n*81+77] = + s[77]; -gout[n*81+78] = + s[78]; -gout[n*81+79] = + s[79]; -gout[n*81+80] = + s[80]; -} else { -gout[n*81+0] += + s[0]; -gout[n*81+1] += + s[1]; -gout[n*81+2] += + s[2]; -gout[n*81+3] += + s[3]; -gout[n*81+4] += + s[4]; -gout[n*81+5] += + s[5]; -gout[n*81+6] += + s[6]; -gout[n*81+7] += + s[7]; -gout[n*81+8] += + s[8]; -gout[n*81+9] += + s[9]; -gout[n*81+10] += + s[10]; -gout[n*81+11] += + s[11]; -gout[n*81+12] += + s[12]; -gout[n*81+13] += + s[13]; -gout[n*81+14] += + s[14]; -gout[n*81+15] += + s[15]; -gout[n*81+16] += + s[16]; -gout[n*81+17] += + s[17]; -gout[n*81+18] += + s[18]; -gout[n*81+19] += + s[19]; -gout[n*81+20] += + s[20]; -gout[n*81+21] += + s[21]; -gout[n*81+22] += + s[22]; -gout[n*81+23] += + s[23]; -gout[n*81+24] += + s[24]; -gout[n*81+25] += + s[25]; -gout[n*81+26] += + s[26]; -gout[n*81+27] += + s[27]; -gout[n*81+28] += + s[28]; -gout[n*81+29] += + s[29]; -gout[n*81+30] += + s[30]; -gout[n*81+31] += + s[31]; -gout[n*81+32] += + s[32]; -gout[n*81+33] += + s[33]; -gout[n*81+34] += + s[34]; -gout[n*81+35] += + s[35]; -gout[n*81+36] += + s[36]; -gout[n*81+37] += + s[37]; -gout[n*81+38] += + s[38]; -gout[n*81+39] += + s[39]; -gout[n*81+40] += + s[40]; -gout[n*81+41] += + s[41]; -gout[n*81+42] += + s[42]; -gout[n*81+43] += + s[43]; -gout[n*81+44] += + s[44]; -gout[n*81+45] += + s[45]; -gout[n*81+46] += + s[46]; -gout[n*81+47] += + s[47]; -gout[n*81+48] += + s[48]; -gout[n*81+49] += + s[49]; -gout[n*81+50] += + s[50]; -gout[n*81+51] += + s[51]; -gout[n*81+52] += + s[52]; -gout[n*81+53] += + s[53]; -gout[n*81+54] += + s[54]; -gout[n*81+55] += + s[55]; -gout[n*81+56] += + s[56]; -gout[n*81+57] += + s[57]; -gout[n*81+58] += + s[58]; -gout[n*81+59] += + s[59]; -gout[n*81+60] += + s[60]; -gout[n*81+61] += + s[61]; -gout[n*81+62] += + s[62]; -gout[n*81+63] += + s[63]; -gout[n*81+64] += + s[64]; -gout[n*81+65] += + s[65]; -gout[n*81+66] += + s[66]; -gout[n*81+67] += + s[67]; -gout[n*81+68] += + s[68]; -gout[n*81+69] += + s[69]; -gout[n*81+70] += + s[70]; -gout[n*81+71] += + s[71]; -gout[n*81+72] += + s[72]; -gout[n*81+73] += + s[73]; -gout[n*81+74] += + s[74]; -gout[n*81+75] += + s[75]; -gout[n*81+76] += + s[76]; -gout[n*81+77] += + s[77]; -gout[n*81+78] += + s[78]; -gout[n*81+79] += + s[79]; -gout[n*81+80] += + s[80]; -}}} -void int1e_rrrr_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { -FINT ng[] = {0, 4, 0, 0, 4, 1, 1, 81}; -CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); -} -CACHE_SIZE_T int1e_rrrr_cart(dtype *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { -FINT ng[] = {0, 4, 0, 0, 4, 1, 1, 81}; -CINTEnvVars envs; -CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -envs.f_gout = &CINTgout1e_int1e_rrrr; -return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 0); -} -CACHE_SIZE_T int1e_rrrr_sph(dtype *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { -FINT ng[] = {0, 4, 0, 0, 4, 1, 1, 81}; -CINTEnvVars envs; -CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -envs.f_gout = &CINTgout1e_int1e_rrrr; -return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 0); -} -CACHE_SIZE_T int1e_rrrr_spinor(dtype *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { -FINT ng[] = {0, 4, 0, 0, 4, 1, 1, 81}; -CINTEnvVars envs; -CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -envs.f_gout = &CINTgout1e_int1e_rrrr; -return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 0); -} -ALL_CINT1E(int1e_rrrr) -ALL_CINT1E_FORTRAN_(int1e_rrrr) - -void CINTgout1e_int1e_z_origj(dtype *gout, dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { -FINT nf = envs->nf; -FINT ix, iy, iz, n; -dtype *g0 = g; -dtype *g1 = g0 + envs->g_size * 3; -dtype s[3]; -G1E_R_J(g1, g0, envs->i_l+0, envs->j_l+0, 0); -for (n = 0; n < nf; n++) { -ix = idx[0+n*3]; -iy = idx[1+n*3]; -iz = idx[2+n*3]; -s[0] = + g1[ix+0]*g0[iy+0]*g0[iz+0]; -s[1] = + g0[ix+0]*g1[iy+0]*g0[iz+0]; -s[2] = + g0[ix+0]*g0[iy+0]*g1[iz+0]; -if (gout_empty) { -gout[n*1+0] = + s[2]; -} else { -gout[n*1+0] += + s[2]; -}}} -void int1e_z_origj_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { -FINT ng[] = {0, 1, 0, 0, 1, 1, 1, 1}; -CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); -} -CACHE_SIZE_T int1e_z_origj_cart(dtype *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { -FINT ng[] = {0, 1, 0, 0, 1, 1, 1, 1}; -CINTEnvVars envs; -CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -envs.f_gout = &CINTgout1e_int1e_z_origj; -return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 0); -} -CACHE_SIZE_T int1e_z_origj_sph(dtype *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { -FINT ng[] = {0, 1, 0, 0, 1, 1, 1, 1}; -CINTEnvVars envs; -CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -envs.f_gout = &CINTgout1e_int1e_z_origj; -return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 0); -} -CACHE_SIZE_T int1e_z_origj_spinor(dtype *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { -FINT ng[] = {0, 1, 0, 0, 1, 1, 1, 1}; -CINTEnvVars envs; -CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -envs.f_gout = &CINTgout1e_int1e_z_origj; -return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 0); -} -ALL_CINT1E(int1e_z_origj) -ALL_CINT1E_FORTRAN_(int1e_z_origj) - -void CINTgout1e_int1e_zz_origj(dtype *gout, dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { -FINT nf = envs->nf; -FINT ix, iy, iz, n; -dtype *g0 = g; -dtype *g1 = g0 + envs->g_size * 3; -dtype *g2 = g1 + envs->g_size * 3; -dtype *g3 = g2 + envs->g_size * 3; -dtype s[9]; -G1E_R_J(g1, g0, envs->i_l+0, envs->j_l+0, 0); -G1E_R_J(g2, g0, envs->i_l+0, envs->j_l+1, 0); -G1E_R_J(g3, g2, envs->i_l+0, envs->j_l+0, 0); -for (n = 0; n < nf; n++) { -ix = idx[0+n*3]; -iy = idx[1+n*3]; -iz = idx[2+n*3]; -s[0] = + g3[ix+0]*g0[iy+0]*g0[iz+0]; -s[1] = + g2[ix+0]*g1[iy+0]*g0[iz+0]; -s[2] = + g2[ix+0]*g0[iy+0]*g1[iz+0]; -s[3] = + g1[ix+0]*g2[iy+0]*g0[iz+0]; -s[4] = + g0[ix+0]*g3[iy+0]*g0[iz+0]; -s[5] = + g0[ix+0]*g2[iy+0]*g1[iz+0]; -s[6] = + g1[ix+0]*g0[iy+0]*g2[iz+0]; -s[7] = + g0[ix+0]*g1[iy+0]*g2[iz+0]; -s[8] = + g0[ix+0]*g0[iy+0]*g3[iz+0]; -if (gout_empty) { -gout[n*1+0] = + s[8]; -} else { -gout[n*1+0] += + s[8]; -}}} -void int1e_zz_origj_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { -FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 1}; -CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); -} -CACHE_SIZE_T int1e_zz_origj_cart(dtype *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { -FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 1}; -CINTEnvVars envs; -CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -envs.f_gout = &CINTgout1e_int1e_zz_origj; -return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 0); -} -CACHE_SIZE_T int1e_zz_origj_sph(dtype *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { -FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 1}; -CINTEnvVars envs; -CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -envs.f_gout = &CINTgout1e_int1e_zz_origj; -return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 0); -} -CACHE_SIZE_T int1e_zz_origj_spinor(dtype *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { -FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 1}; -CINTEnvVars envs; -CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -envs.f_gout = &CINTgout1e_int1e_zz_origj; -return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 0); -} -ALL_CINT1E(int1e_zz_origj) -ALL_CINT1E_FORTRAN_(int1e_zz_origj) - -void CINTgout1e_int1e_r_origj(dtype *gout, dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { -FINT nf = envs->nf; -FINT ix, iy, iz, n; -dtype *g0 = g; -dtype *g1 = g0 + envs->g_size * 3; -dtype s[3]; -G1E_R_J(g1, g0, envs->i_l+0, envs->j_l+0, 0); -for (n = 0; n < nf; n++) { -ix = idx[0+n*3]; -iy = idx[1+n*3]; -iz = idx[2+n*3]; -s[0] = + g1[ix+0]*g0[iy+0]*g0[iz+0]; -s[1] = + g0[ix+0]*g1[iy+0]*g0[iz+0]; -s[2] = + g0[ix+0]*g0[iy+0]*g1[iz+0]; -if (gout_empty) { -gout[n*3+0] = + s[0]; -gout[n*3+1] = + s[1]; -gout[n*3+2] = + s[2]; -} else { -gout[n*3+0] += + s[0]; -gout[n*3+1] += + s[1]; -gout[n*3+2] += + s[2]; -}}} -void int1e_r_origj_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { -FINT ng[] = {0, 1, 0, 0, 1, 1, 1, 3}; -CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); -} -CACHE_SIZE_T int1e_r_origj_cart(dtype *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { -FINT ng[] = {0, 1, 0, 0, 1, 1, 1, 3}; -CINTEnvVars envs; -CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -envs.f_gout = &CINTgout1e_int1e_r_origj; -return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 0); -} -CACHE_SIZE_T int1e_r_origj_sph(dtype *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { -FINT ng[] = {0, 1, 0, 0, 1, 1, 1, 3}; -CINTEnvVars envs; -CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -envs.f_gout = &CINTgout1e_int1e_r_origj; -return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 0); -} -CACHE_SIZE_T int1e_r_origj_spinor(dtype *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { -FINT ng[] = {0, 1, 0, 0, 1, 1, 1, 3}; -CINTEnvVars envs; -CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -envs.f_gout = &CINTgout1e_int1e_r_origj; -return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 0); -} -ALL_CINT1E(int1e_r_origj) -ALL_CINT1E_FORTRAN_(int1e_r_origj) - -void CINTgout1e_int1e_rr_origj(dtype *gout, dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { -FINT nf = envs->nf; -FINT ix, iy, iz, n; -dtype *g0 = g; -dtype *g1 = g0 + envs->g_size * 3; -dtype *g2 = g1 + envs->g_size * 3; -dtype *g3 = g2 + envs->g_size * 3; -dtype s[9]; -G1E_R_J(g1, g0, envs->i_l+0, envs->j_l+0, 0); -G1E_R_J(g2, g0, envs->i_l+0, envs->j_l+1, 0); -G1E_R_J(g3, g2, envs->i_l+0, envs->j_l+0, 0); -for (n = 0; n < nf; n++) { -ix = idx[0+n*3]; -iy = idx[1+n*3]; -iz = idx[2+n*3]; -s[0] = + g3[ix+0]*g0[iy+0]*g0[iz+0]; -s[1] = + g2[ix+0]*g1[iy+0]*g0[iz+0]; -s[2] = + g2[ix+0]*g0[iy+0]*g1[iz+0]; -s[3] = + g1[ix+0]*g2[iy+0]*g0[iz+0]; -s[4] = + g0[ix+0]*g3[iy+0]*g0[iz+0]; -s[5] = + g0[ix+0]*g2[iy+0]*g1[iz+0]; -s[6] = + g1[ix+0]*g0[iy+0]*g2[iz+0]; -s[7] = + g0[ix+0]*g1[iy+0]*g2[iz+0]; -s[8] = + g0[ix+0]*g0[iy+0]*g3[iz+0]; -if (gout_empty) { -gout[n*9+0] = + s[0]; -gout[n*9+1] = + s[1]; -gout[n*9+2] = + s[2]; -gout[n*9+3] = + s[3]; -gout[n*9+4] = + s[4]; -gout[n*9+5] = + s[5]; -gout[n*9+6] = + s[6]; -gout[n*9+7] = + s[7]; -gout[n*9+8] = + s[8]; -} else { -gout[n*9+0] += + s[0]; -gout[n*9+1] += + s[1]; -gout[n*9+2] += + s[2]; -gout[n*9+3] += + s[3]; -gout[n*9+4] += + s[4]; -gout[n*9+5] += + s[5]; -gout[n*9+6] += + s[6]; -gout[n*9+7] += + s[7]; -gout[n*9+8] += + s[8]; -}}} -void int1e_rr_origj_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { -FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 9}; -CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); -} -CACHE_SIZE_T int1e_rr_origj_cart(dtype *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { -FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 9}; -CINTEnvVars envs; -CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -envs.f_gout = &CINTgout1e_int1e_rr_origj; -return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 0); -} -CACHE_SIZE_T int1e_rr_origj_sph(dtype *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { -FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 9}; -CINTEnvVars envs; -CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -envs.f_gout = &CINTgout1e_int1e_rr_origj; -return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 0); -} -CACHE_SIZE_T int1e_rr_origj_spinor(dtype *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { -FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 9}; -CINTEnvVars envs; -CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -envs.f_gout = &CINTgout1e_int1e_rr_origj; -return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 0); -} -ALL_CINT1E(int1e_rr_origj) -ALL_CINT1E_FORTRAN_(int1e_rr_origj) - -void CINTgout1e_int1e_r2_origj(dtype *gout, dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { -FINT nf = envs->nf; -FINT ix, iy, iz, n; -dtype *g0 = g; -dtype *g1 = g0 + envs->g_size * 3; -dtype *g2 = g1 + envs->g_size * 3; -dtype *g3 = g2 + envs->g_size * 3; -dtype s[9]; -G1E_R_J(g1, g0, envs->i_l+0, envs->j_l+0, 0); -G1E_R_J(g2, g0, envs->i_l+0, envs->j_l+1, 0); -G1E_R_J(g3, g2, envs->i_l+0, envs->j_l+0, 0); -for (n = 0; n < nf; n++) { -ix = idx[0+n*3]; -iy = idx[1+n*3]; -iz = idx[2+n*3]; -s[0] = + g3[ix+0]*g0[iy+0]*g0[iz+0]; -s[1] = + g2[ix+0]*g1[iy+0]*g0[iz+0]; -s[2] = + g2[ix+0]*g0[iy+0]*g1[iz+0]; -s[3] = + g1[ix+0]*g2[iy+0]*g0[iz+0]; -s[4] = + g0[ix+0]*g3[iy+0]*g0[iz+0]; -s[5] = + g0[ix+0]*g2[iy+0]*g1[iz+0]; -s[6] = + g1[ix+0]*g0[iy+0]*g2[iz+0]; -s[7] = + g0[ix+0]*g1[iy+0]*g2[iz+0]; -s[8] = + g0[ix+0]*g0[iy+0]*g3[iz+0]; -if (gout_empty) { -gout[n*1+0] = + s[0] + s[4] + s[8]; -} else { -gout[n*1+0] += + s[0] + s[4] + s[8]; -}}} -void int1e_r2_origj_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { -FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 1}; -CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); -} -CACHE_SIZE_T int1e_r2_origj_cart(dtype *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { -FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 1}; -CINTEnvVars envs; -CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -envs.f_gout = &CINTgout1e_int1e_r2_origj; -return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 0); -} -CACHE_SIZE_T int1e_r2_origj_sph(dtype *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { -FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 1}; -CINTEnvVars envs; -CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -envs.f_gout = &CINTgout1e_int1e_r2_origj; -return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 0); -} -CACHE_SIZE_T int1e_r2_origj_spinor(dtype *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { -FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 1}; -CINTEnvVars envs; -CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -envs.f_gout = &CINTgout1e_int1e_r2_origj; -return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 0); -} -ALL_CINT1E(int1e_r2_origj) -ALL_CINT1E_FORTRAN_(int1e_r2_origj) - -void CINTgout1e_int1e_r4_origj(dtype *gout, dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { -FINT nf = envs->nf; -FINT ix, iy, iz, n; -dtype *g0 = g; -dtype *g1 = g0 + envs->g_size * 3; -dtype *g2 = g1 + envs->g_size * 3; -dtype *g3 = g2 + envs->g_size * 3; -dtype *g4 = g3 + envs->g_size * 3; -dtype *g5 = g4 + envs->g_size * 3; -dtype *g6 = g5 + envs->g_size * 3; -dtype *g7 = g6 + envs->g_size * 3; -dtype *g8 = g7 + envs->g_size * 3; -dtype *g9 = g8 + envs->g_size * 3; -dtype *g10 = g9 + envs->g_size * 3; -dtype *g11 = g10 + envs->g_size * 3; -dtype *g12 = g11 + envs->g_size * 3; -dtype *g13 = g12 + envs->g_size * 3; -dtype *g14 = g13 + envs->g_size * 3; -dtype *g15 = g14 + envs->g_size * 3; -dtype s[81]; -G1E_R_J(g1, g0, envs->i_l+0, envs->j_l+0, 0); -G1E_R_J(g2, g0, envs->i_l+0, envs->j_l+1, 0); -G1E_R_J(g3, g2, envs->i_l+0, envs->j_l+0, 0); -G1E_R_J(g4, g0, envs->i_l+0, envs->j_l+2, 0); -G1E_R_J(g5, g4, envs->i_l+0, envs->j_l+0, 0); -G1E_R_J(g6, g4, envs->i_l+0, envs->j_l+1, 0); -G1E_R_J(g7, g6, envs->i_l+0, envs->j_l+0, 0); -G1E_R_J(g8, g0, envs->i_l+0, envs->j_l+3, 0); -G1E_R_J(g9, g8, envs->i_l+0, envs->j_l+0, 0); -G1E_R_J(g10, g8, envs->i_l+0, envs->j_l+1, 0); -G1E_R_J(g11, g10, envs->i_l+0, envs->j_l+0, 0); -G1E_R_J(g12, g8, envs->i_l+0, envs->j_l+2, 0); -G1E_R_J(g13, g12, envs->i_l+0, envs->j_l+0, 0); -G1E_R_J(g14, g12, envs->i_l+0, envs->j_l+1, 0); -G1E_R_J(g15, g14, envs->i_l+0, envs->j_l+0, 0); -for (n = 0; n < nf; n++) { -ix = idx[0+n*3]; -iy = idx[1+n*3]; -iz = idx[2+n*3]; -s[0] = + g15[ix+0]*g0[iy+0]*g0[iz+0]; -s[1] = + g14[ix+0]*g1[iy+0]*g0[iz+0]; -s[2] = + g14[ix+0]*g0[iy+0]*g1[iz+0]; -s[3] = + g13[ix+0]*g2[iy+0]*g0[iz+0]; -s[4] = + g12[ix+0]*g3[iy+0]*g0[iz+0]; -s[5] = + g12[ix+0]*g2[iy+0]*g1[iz+0]; -s[6] = + g13[ix+0]*g0[iy+0]*g2[iz+0]; -s[7] = + g12[ix+0]*g1[iy+0]*g2[iz+0]; -s[8] = + g12[ix+0]*g0[iy+0]*g3[iz+0]; -s[9] = + g11[ix+0]*g4[iy+0]*g0[iz+0]; -s[10] = + g10[ix+0]*g5[iy+0]*g0[iz+0]; -s[11] = + g10[ix+0]*g4[iy+0]*g1[iz+0]; -s[12] = + g9[ix+0]*g6[iy+0]*g0[iz+0]; -s[13] = + g8[ix+0]*g7[iy+0]*g0[iz+0]; -s[14] = + g8[ix+0]*g6[iy+0]*g1[iz+0]; -s[15] = + g9[ix+0]*g4[iy+0]*g2[iz+0]; -s[16] = + g8[ix+0]*g5[iy+0]*g2[iz+0]; -s[17] = + g8[ix+0]*g4[iy+0]*g3[iz+0]; -s[18] = + g11[ix+0]*g0[iy+0]*g4[iz+0]; -s[19] = + g10[ix+0]*g1[iy+0]*g4[iz+0]; -s[20] = + g10[ix+0]*g0[iy+0]*g5[iz+0]; -s[21] = + g9[ix+0]*g2[iy+0]*g4[iz+0]; -s[22] = + g8[ix+0]*g3[iy+0]*g4[iz+0]; -s[23] = + g8[ix+0]*g2[iy+0]*g5[iz+0]; -s[24] = + g9[ix+0]*g0[iy+0]*g6[iz+0]; -s[25] = + g8[ix+0]*g1[iy+0]*g6[iz+0]; -s[26] = + g8[ix+0]*g0[iy+0]*g7[iz+0]; -s[27] = + g7[ix+0]*g8[iy+0]*g0[iz+0]; -s[28] = + g6[ix+0]*g9[iy+0]*g0[iz+0]; -s[29] = + g6[ix+0]*g8[iy+0]*g1[iz+0]; -s[30] = + g5[ix+0]*g10[iy+0]*g0[iz+0]; -s[31] = + g4[ix+0]*g11[iy+0]*g0[iz+0]; -s[32] = + g4[ix+0]*g10[iy+0]*g1[iz+0]; -s[33] = + g5[ix+0]*g8[iy+0]*g2[iz+0]; -s[34] = + g4[ix+0]*g9[iy+0]*g2[iz+0]; -s[35] = + g4[ix+0]*g8[iy+0]*g3[iz+0]; -s[36] = + g3[ix+0]*g12[iy+0]*g0[iz+0]; -s[37] = + g2[ix+0]*g13[iy+0]*g0[iz+0]; -s[38] = + g2[ix+0]*g12[iy+0]*g1[iz+0]; -s[39] = + g1[ix+0]*g14[iy+0]*g0[iz+0]; -s[40] = + g0[ix+0]*g15[iy+0]*g0[iz+0]; -s[41] = + g0[ix+0]*g14[iy+0]*g1[iz+0]; -s[42] = + g1[ix+0]*g12[iy+0]*g2[iz+0]; -s[43] = + g0[ix+0]*g13[iy+0]*g2[iz+0]; -s[44] = + g0[ix+0]*g12[iy+0]*g3[iz+0]; -s[45] = + g3[ix+0]*g8[iy+0]*g4[iz+0]; -s[46] = + g2[ix+0]*g9[iy+0]*g4[iz+0]; -s[47] = + g2[ix+0]*g8[iy+0]*g5[iz+0]; -s[48] = + g1[ix+0]*g10[iy+0]*g4[iz+0]; -s[49] = + g0[ix+0]*g11[iy+0]*g4[iz+0]; -s[50] = + g0[ix+0]*g10[iy+0]*g5[iz+0]; -s[51] = + g1[ix+0]*g8[iy+0]*g6[iz+0]; -s[52] = + g0[ix+0]*g9[iy+0]*g6[iz+0]; -s[53] = + g0[ix+0]*g8[iy+0]*g7[iz+0]; -s[54] = + g7[ix+0]*g0[iy+0]*g8[iz+0]; -s[55] = + g6[ix+0]*g1[iy+0]*g8[iz+0]; -s[56] = + g6[ix+0]*g0[iy+0]*g9[iz+0]; -s[57] = + g5[ix+0]*g2[iy+0]*g8[iz+0]; -s[58] = + g4[ix+0]*g3[iy+0]*g8[iz+0]; -s[59] = + g4[ix+0]*g2[iy+0]*g9[iz+0]; -s[60] = + g5[ix+0]*g0[iy+0]*g10[iz+0]; -s[61] = + g4[ix+0]*g1[iy+0]*g10[iz+0]; -s[62] = + g4[ix+0]*g0[iy+0]*g11[iz+0]; -s[63] = + g3[ix+0]*g4[iy+0]*g8[iz+0]; -s[64] = + g2[ix+0]*g5[iy+0]*g8[iz+0]; -s[65] = + g2[ix+0]*g4[iy+0]*g9[iz+0]; -s[66] = + g1[ix+0]*g6[iy+0]*g8[iz+0]; -s[67] = + g0[ix+0]*g7[iy+0]*g8[iz+0]; -s[68] = + g0[ix+0]*g6[iy+0]*g9[iz+0]; -s[69] = + g1[ix+0]*g4[iy+0]*g10[iz+0]; -s[70] = + g0[ix+0]*g5[iy+0]*g10[iz+0]; -s[71] = + g0[ix+0]*g4[iy+0]*g11[iz+0]; -s[72] = + g3[ix+0]*g0[iy+0]*g12[iz+0]; -s[73] = + g2[ix+0]*g1[iy+0]*g12[iz+0]; -s[74] = + g2[ix+0]*g0[iy+0]*g13[iz+0]; -s[75] = + g1[ix+0]*g2[iy+0]*g12[iz+0]; -s[76] = + g0[ix+0]*g3[iy+0]*g12[iz+0]; -s[77] = + g0[ix+0]*g2[iy+0]*g13[iz+0]; -s[78] = + g1[ix+0]*g0[iy+0]*g14[iz+0]; -s[79] = + g0[ix+0]*g1[iy+0]*g14[iz+0]; -s[80] = + g0[ix+0]*g0[iy+0]*g15[iz+0]; -if (gout_empty) { -gout[n*1+0] = + s[0] + 2*s[4] + 2*s[8] + s[40] + 2*s[44] + s[80]; -} else { -gout[n*1+0] += + s[0] + 2*s[4] + 2*s[8] + s[40] + 2*s[44] + s[80]; -}}} -void int1e_r4_origj_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { -FINT ng[] = {0, 4, 0, 0, 4, 1, 1, 1}; -CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); -} -CACHE_SIZE_T int1e_r4_origj_cart(dtype *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { -FINT ng[] = {0, 4, 0, 0, 4, 1, 1, 1}; -CINTEnvVars envs; -CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -envs.f_gout = &CINTgout1e_int1e_r4_origj; -return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 0); -} -CACHE_SIZE_T int1e_r4_origj_sph(dtype *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { -FINT ng[] = {0, 4, 0, 0, 4, 1, 1, 1}; -CINTEnvVars envs; -CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -envs.f_gout = &CINTgout1e_int1e_r4_origj; -return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 0); -} -CACHE_SIZE_T int1e_r4_origj_spinor(dtype *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { -FINT ng[] = {0, 4, 0, 0, 4, 1, 1, 1}; -CINTEnvVars envs; -CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -envs.f_gout = &CINTgout1e_int1e_r4_origj; -return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 0); -} -ALL_CINT1E(int1e_r4_origj) -ALL_CINT1E_FORTRAN_(int1e_r4_origj) - -void CINTgout1e_int1e_p4(dtype *gout, dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { -FINT nf = envs->nf; -FINT ix, iy, iz, n; -dtype *g0 = g; -dtype *g1 = g0 + envs->g_size * 3; -dtype *g2 = g1 + envs->g_size * 3; -dtype *g3 = g2 + envs->g_size * 3; -dtype *g4 = g3 + envs->g_size * 3; -dtype *g5 = g4 + envs->g_size * 3; -dtype *g6 = g5 + envs->g_size * 3; -dtype *g7 = g6 + envs->g_size * 3; -dtype *g8 = g7 + envs->g_size * 3; -dtype *g9 = g8 + envs->g_size * 3; -dtype *g10 = g9 + envs->g_size * 3; -dtype *g11 = g10 + envs->g_size * 3; -dtype *g12 = g11 + envs->g_size * 3; -dtype *g13 = g12 + envs->g_size * 3; -dtype *g14 = g13 + envs->g_size * 3; -dtype *g15 = g14 + envs->g_size * 3; -dtype s[81]; -G1E_D_J(g1, g0, envs->i_l+2, envs->j_l+0, 0); -G1E_D_J(g2, g0, envs->i_l+2, envs->j_l+1, 0); -G1E_D_J(g3, g2, envs->i_l+2, envs->j_l+0, 0); -G1E_D_I(g4, g0, envs->i_l+1, envs->j_l, 0); -G1E_D_I(g5, g1, envs->i_l+1, envs->j_l, 0); -G1E_D_I(g6, g2, envs->i_l+1, envs->j_l, 0); -G1E_D_I(g7, g3, envs->i_l+1, envs->j_l, 0); -G1E_D_I(g8, g0, envs->i_l+0, envs->j_l, 0); -G1E_D_I(g9, g1, envs->i_l+0, envs->j_l, 0); -G1E_D_I(g10, g2, envs->i_l+0, envs->j_l, 0); -G1E_D_I(g11, g3, envs->i_l+0, envs->j_l, 0); -G1E_D_I(g12, g4, envs->i_l+0, envs->j_l, 0); -G1E_D_I(g13, g5, envs->i_l+0, envs->j_l, 0); -G1E_D_I(g14, g6, envs->i_l+0, envs->j_l, 0); -G1E_D_I(g15, g7, envs->i_l+0, envs->j_l, 0); -for (n = 0; n < nf; n++) { -ix = idx[0+n*3]; -iy = idx[1+n*3]; -iz = idx[2+n*3]; -s[0] = + g15[ix+0]*g0[iy+0]*g0[iz+0]; -s[1] = + g14[ix+0]*g1[iy+0]*g0[iz+0]; -s[2] = + g14[ix+0]*g0[iy+0]*g1[iz+0]; -s[3] = + g13[ix+0]*g2[iy+0]*g0[iz+0]; -s[4] = + g12[ix+0]*g3[iy+0]*g0[iz+0]; -s[5] = + g12[ix+0]*g2[iy+0]*g1[iz+0]; -s[6] = + g13[ix+0]*g0[iy+0]*g2[iz+0]; -s[7] = + g12[ix+0]*g1[iy+0]*g2[iz+0]; -s[8] = + g12[ix+0]*g0[iy+0]*g3[iz+0]; -s[9] = + g11[ix+0]*g4[iy+0]*g0[iz+0]; -s[10] = + g10[ix+0]*g5[iy+0]*g0[iz+0]; -s[11] = + g10[ix+0]*g4[iy+0]*g1[iz+0]; -s[12] = + g9[ix+0]*g6[iy+0]*g0[iz+0]; -s[13] = + g8[ix+0]*g7[iy+0]*g0[iz+0]; -s[14] = + g8[ix+0]*g6[iy+0]*g1[iz+0]; -s[15] = + g9[ix+0]*g4[iy+0]*g2[iz+0]; -s[16] = + g8[ix+0]*g5[iy+0]*g2[iz+0]; -s[17] = + g8[ix+0]*g4[iy+0]*g3[iz+0]; -s[18] = + g11[ix+0]*g0[iy+0]*g4[iz+0]; -s[19] = + g10[ix+0]*g1[iy+0]*g4[iz+0]; -s[20] = + g10[ix+0]*g0[iy+0]*g5[iz+0]; -s[21] = + g9[ix+0]*g2[iy+0]*g4[iz+0]; -s[22] = + g8[ix+0]*g3[iy+0]*g4[iz+0]; -s[23] = + g8[ix+0]*g2[iy+0]*g5[iz+0]; -s[24] = + g9[ix+0]*g0[iy+0]*g6[iz+0]; -s[25] = + g8[ix+0]*g1[iy+0]*g6[iz+0]; -s[26] = + g8[ix+0]*g0[iy+0]*g7[iz+0]; -s[27] = + g7[ix+0]*g8[iy+0]*g0[iz+0]; -s[28] = + g6[ix+0]*g9[iy+0]*g0[iz+0]; -s[29] = + g6[ix+0]*g8[iy+0]*g1[iz+0]; -s[30] = + g5[ix+0]*g10[iy+0]*g0[iz+0]; -s[31] = + g4[ix+0]*g11[iy+0]*g0[iz+0]; -s[32] = + g4[ix+0]*g10[iy+0]*g1[iz+0]; -s[33] = + g5[ix+0]*g8[iy+0]*g2[iz+0]; -s[34] = + g4[ix+0]*g9[iy+0]*g2[iz+0]; -s[35] = + g4[ix+0]*g8[iy+0]*g3[iz+0]; -s[36] = + g3[ix+0]*g12[iy+0]*g0[iz+0]; -s[37] = + g2[ix+0]*g13[iy+0]*g0[iz+0]; -s[38] = + g2[ix+0]*g12[iy+0]*g1[iz+0]; -s[39] = + g1[ix+0]*g14[iy+0]*g0[iz+0]; -s[40] = + g0[ix+0]*g15[iy+0]*g0[iz+0]; -s[41] = + g0[ix+0]*g14[iy+0]*g1[iz+0]; -s[42] = + g1[ix+0]*g12[iy+0]*g2[iz+0]; -s[43] = + g0[ix+0]*g13[iy+0]*g2[iz+0]; -s[44] = + g0[ix+0]*g12[iy+0]*g3[iz+0]; -s[45] = + g3[ix+0]*g8[iy+0]*g4[iz+0]; -s[46] = + g2[ix+0]*g9[iy+0]*g4[iz+0]; -s[47] = + g2[ix+0]*g8[iy+0]*g5[iz+0]; -s[48] = + g1[ix+0]*g10[iy+0]*g4[iz+0]; -s[49] = + g0[ix+0]*g11[iy+0]*g4[iz+0]; -s[50] = + g0[ix+0]*g10[iy+0]*g5[iz+0]; -s[51] = + g1[ix+0]*g8[iy+0]*g6[iz+0]; -s[52] = + g0[ix+0]*g9[iy+0]*g6[iz+0]; -s[53] = + g0[ix+0]*g8[iy+0]*g7[iz+0]; -s[54] = + g7[ix+0]*g0[iy+0]*g8[iz+0]; -s[55] = + g6[ix+0]*g1[iy+0]*g8[iz+0]; -s[56] = + g6[ix+0]*g0[iy+0]*g9[iz+0]; -s[57] = + g5[ix+0]*g2[iy+0]*g8[iz+0]; -s[58] = + g4[ix+0]*g3[iy+0]*g8[iz+0]; -s[59] = + g4[ix+0]*g2[iy+0]*g9[iz+0]; -s[60] = + g5[ix+0]*g0[iy+0]*g10[iz+0]; -s[61] = + g4[ix+0]*g1[iy+0]*g10[iz+0]; -s[62] = + g4[ix+0]*g0[iy+0]*g11[iz+0]; -s[63] = + g3[ix+0]*g4[iy+0]*g8[iz+0]; -s[64] = + g2[ix+0]*g5[iy+0]*g8[iz+0]; -s[65] = + g2[ix+0]*g4[iy+0]*g9[iz+0]; -s[66] = + g1[ix+0]*g6[iy+0]*g8[iz+0]; -s[67] = + g0[ix+0]*g7[iy+0]*g8[iz+0]; -s[68] = + g0[ix+0]*g6[iy+0]*g9[iz+0]; -s[69] = + g1[ix+0]*g4[iy+0]*g10[iz+0]; -s[70] = + g0[ix+0]*g5[iy+0]*g10[iz+0]; -s[71] = + g0[ix+0]*g4[iy+0]*g11[iz+0]; -s[72] = + g3[ix+0]*g0[iy+0]*g12[iz+0]; -s[73] = + g2[ix+0]*g1[iy+0]*g12[iz+0]; -s[74] = + g2[ix+0]*g0[iy+0]*g13[iz+0]; -s[75] = + g1[ix+0]*g2[iy+0]*g12[iz+0]; -s[76] = + g0[ix+0]*g3[iy+0]*g12[iz+0]; -s[77] = + g0[ix+0]*g2[iy+0]*g13[iz+0]; -s[78] = + g1[ix+0]*g0[iy+0]*g14[iz+0]; -s[79] = + g0[ix+0]*g1[iy+0]*g14[iz+0]; -s[80] = + g0[ix+0]*g0[iy+0]*g15[iz+0]; -if (gout_empty) { -gout[n*1+0] = + s[0] + 2*s[4] + 2*s[8] + s[40] + 2*s[44] + s[80]; -} else { -gout[n*1+0] += + s[0] + 2*s[4] + 2*s[8] + s[40] + 2*s[44] + s[80]; -}}} -void int1e_p4_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { -FINT ng[] = {2, 2, 0, 0, 4, 1, 1, 1}; -CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); -} -CACHE_SIZE_T int1e_p4_cart(dtype *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { -FINT ng[] = {2, 2, 0, 0, 4, 1, 1, 1}; -CINTEnvVars envs; -CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -envs.f_gout = &CINTgout1e_int1e_p4; -return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 0); -} -CACHE_SIZE_T int1e_p4_sph(dtype *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { -FINT ng[] = {2, 2, 0, 0, 4, 1, 1, 1}; -CINTEnvVars envs; -CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -envs.f_gout = &CINTgout1e_int1e_p4; -return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 0); -} -CACHE_SIZE_T int1e_p4_spinor(dtype *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { -FINT ng[] = {2, 2, 0, 0, 4, 1, 1, 1}; -CINTEnvVars envs; -CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -envs.f_gout = &CINTgout1e_int1e_p4; -return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 0); -} -ALL_CINT1E(int1e_p4) -ALL_CINT1E_FORTRAN_(int1e_p4) - -void CINTgout1e_int1e_prinvp(dtype *gout, dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { -FINT nf = envs->nf; -FINT nrys_roots = envs->nrys_roots; -FINT ix, iy, iz, n, i; -dtype *g0 = g; -dtype *g1 = g0 + envs->g_size * 3; -dtype *g2 = g1 + envs->g_size * 3; -dtype *g3 = g2 + envs->g_size * 3; -G2E_D_J(g1, g0, envs->i_l+1, envs->j_l+0, 0, 0); -G2E_D_I(g2, g0, envs->i_l+0, envs->j_l, 0, 0); -G2E_D_I(g3, g1, envs->i_l+0, envs->j_l, 0, 0); -dtype s[9]; -for (n = 0; n < nf; n++) { -ix = idx[0+n*3]; -iy = idx[1+n*3]; -iz = idx[2+n*3]; -for (i = 0; i < 9; i++) { s[i] = 0; } -for (i = 0; i < nrys_roots; i++) { -s[0] += g3[ix+i] * g0[iy+i] * g0[iz+i]; -s[1] += g2[ix+i] * g1[iy+i] * g0[iz+i]; -s[2] += g2[ix+i] * g0[iy+i] * g1[iz+i]; -s[3] += g1[ix+i] * g2[iy+i] * g0[iz+i]; -s[4] += g0[ix+i] * g3[iy+i] * g0[iz+i]; -s[5] += g0[ix+i] * g2[iy+i] * g1[iz+i]; -s[6] += g1[ix+i] * g0[iy+i] * g2[iz+i]; -s[7] += g0[ix+i] * g1[iy+i] * g2[iz+i]; -s[8] += g0[ix+i] * g0[iy+i] * g3[iz+i]; -} -if (gout_empty) { -gout[n*1+0] = + s[0] + s[4] + s[8]; -} else { -gout[n*1+0] += + s[0] + s[4] + s[8]; -}}} -void int1e_prinvp_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { -FINT ng[] = {1, 1, 0, 0, 2, 1, 0, 1}; -CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); -} -CACHE_SIZE_T int1e_prinvp_cart(dtype *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { -FINT ng[] = {1, 1, 0, 0, 2, 1, 0, 1}; -CINTEnvVars envs; -CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -envs.f_gout = &CINTgout1e_int1e_prinvp; -return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 1); -} -CACHE_SIZE_T int1e_prinvp_sph(dtype *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { -FINT ng[] = {1, 1, 0, 0, 2, 1, 0, 1}; -CINTEnvVars envs; -CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -envs.f_gout = &CINTgout1e_int1e_prinvp; -return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 1); -} -CACHE_SIZE_T int1e_prinvp_spinor(dtype *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { -FINT ng[] = {1, 1, 0, 0, 2, 1, 0, 1}; -CINTEnvVars envs; -CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -envs.f_gout = &CINTgout1e_int1e_prinvp; -return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 1); -} -ALL_CINT1E(int1e_prinvp) -ALL_CINT1E_FORTRAN_(int1e_prinvp) - -void CINTgout1e_int1e_prinvxp(dtype *gout, dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { -FINT nf = envs->nf; -FINT nrys_roots = envs->nrys_roots; -FINT ix, iy, iz, n, i; -dtype *g0 = g; -dtype *g1 = g0 + envs->g_size * 3; -dtype *g2 = g1 + envs->g_size * 3; -dtype *g3 = g2 + envs->g_size * 3; -G2E_D_J(g1, g0, envs->i_l+1, envs->j_l+0, 0, 0); -G2E_D_I(g2, g0, envs->i_l+0, envs->j_l, 0, 0); -G2E_D_I(g3, g1, envs->i_l+0, envs->j_l, 0, 0); -dtype s[9]; -for (n = 0; n < nf; n++) { -ix = idx[0+n*3]; -iy = idx[1+n*3]; -iz = idx[2+n*3]; -for (i = 0; i < 9; i++) { s[i] = 0; } -for (i = 0; i < nrys_roots; i++) { -s[0] += g3[ix+i] * g0[iy+i] * g0[iz+i]; -s[1] += g2[ix+i] * g1[iy+i] * g0[iz+i]; -s[2] += g2[ix+i] * g0[iy+i] * g1[iz+i]; -s[3] += g1[ix+i] * g2[iy+i] * g0[iz+i]; -s[4] += g0[ix+i] * g3[iy+i] * g0[iz+i]; -s[5] += g0[ix+i] * g2[iy+i] * g1[iz+i]; -s[6] += g1[ix+i] * g0[iy+i] * g2[iz+i]; -s[7] += g0[ix+i] * g1[iy+i] * g2[iz+i]; -s[8] += g0[ix+i] * g0[iy+i] * g3[iz+i]; -} -if (gout_empty) { -gout[n*3+0] = + s[5] - s[7]; -gout[n*3+1] = + s[6] - s[2]; -gout[n*3+2] = + s[1] - s[3]; -} else { -gout[n*3+0] += + s[5] - s[7]; -gout[n*3+1] += + s[6] - s[2]; -gout[n*3+2] += + s[1] - s[3]; -}}} -void int1e_prinvxp_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { -FINT ng[] = {1, 1, 0, 0, 2, 1, 0, 3}; -CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); -} -CACHE_SIZE_T int1e_prinvxp_cart(dtype *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { -FINT ng[] = {1, 1, 0, 0, 2, 1, 0, 3}; -CINTEnvVars envs; -CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -envs.f_gout = &CINTgout1e_int1e_prinvxp; -return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 1); -} -CACHE_SIZE_T int1e_prinvxp_sph(dtype *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { -FINT ng[] = {1, 1, 0, 0, 2, 1, 0, 3}; -CINTEnvVars envs; -CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -envs.f_gout = &CINTgout1e_int1e_prinvxp; -return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 1); -} -CACHE_SIZE_T int1e_prinvxp_spinor(dtype *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { -FINT ng[] = {1, 1, 0, 0, 2, 1, 0, 3}; -CINTEnvVars envs; -CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -envs.f_gout = &CINTgout1e_int1e_prinvxp; -return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 1); -} -ALL_CINT1E(int1e_prinvxp) -ALL_CINT1E_FORTRAN_(int1e_prinvxp) - -void CINTgout1e_int1e_pnucxp(dtype *gout, dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { -FINT nf = envs->nf; -FINT nrys_roots = envs->nrys_roots; -FINT ix, iy, iz, n, i; -dtype *g0 = g; -dtype *g1 = g0 + envs->g_size * 3; -dtype *g2 = g1 + envs->g_size * 3; -dtype *g3 = g2 + envs->g_size * 3; -G2E_D_J(g1, g0, envs->i_l+1, envs->j_l+0, 0, 0); -G2E_D_I(g2, g0, envs->i_l+0, envs->j_l, 0, 0); -G2E_D_I(g3, g1, envs->i_l+0, envs->j_l, 0, 0); -dtype s[9]; -for (n = 0; n < nf; n++) { -ix = idx[0+n*3]; -iy = idx[1+n*3]; -iz = idx[2+n*3]; -for (i = 0; i < 9; i++) { s[i] = 0; } -for (i = 0; i < nrys_roots; i++) { -s[0] += g3[ix+i] * g0[iy+i] * g0[iz+i]; -s[1] += g2[ix+i] * g1[iy+i] * g0[iz+i]; -s[2] += g2[ix+i] * g0[iy+i] * g1[iz+i]; -s[3] += g1[ix+i] * g2[iy+i] * g0[iz+i]; -s[4] += g0[ix+i] * g3[iy+i] * g0[iz+i]; -s[5] += g0[ix+i] * g2[iy+i] * g1[iz+i]; -s[6] += g1[ix+i] * g0[iy+i] * g2[iz+i]; -s[7] += g0[ix+i] * g1[iy+i] * g2[iz+i]; -s[8] += g0[ix+i] * g0[iy+i] * g3[iz+i]; -} -if (gout_empty) { -gout[n*3+0] = + s[5] - s[7]; -gout[n*3+1] = + s[6] - s[2]; -gout[n*3+2] = + s[1] - s[3]; -} else { -gout[n*3+0] += + s[5] - s[7]; -gout[n*3+1] += + s[6] - s[2]; -gout[n*3+2] += + s[1] - s[3]; -}}} -void int1e_pnucxp_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { -FINT ng[] = {1, 1, 0, 0, 2, 1, 0, 3}; -CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); -} -CACHE_SIZE_T int1e_pnucxp_cart(dtype *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { -FINT ng[] = {1, 1, 0, 0, 2, 1, 0, 3}; -CINTEnvVars envs; -CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -envs.f_gout = &CINTgout1e_int1e_pnucxp; -return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 2); -} -CACHE_SIZE_T int1e_pnucxp_sph(dtype *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { -FINT ng[] = {1, 1, 0, 0, 2, 1, 0, 3}; -CINTEnvVars envs; -CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -envs.f_gout = &CINTgout1e_int1e_pnucxp; -return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 2); -} -CACHE_SIZE_T int1e_pnucxp_spinor(dtype *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { -FINT ng[] = {1, 1, 0, 0, 2, 1, 0, 3}; -CINTEnvVars envs; -CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -envs.f_gout = &CINTgout1e_int1e_pnucxp; -return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 2); -} -ALL_CINT1E(int1e_pnucxp) -ALL_CINT1E_FORTRAN_(int1e_pnucxp) - -void CINTgout1e_int1e_irp(dtype *gout, dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { -FINT nf = envs->nf; -FINT ix, iy, iz, n; -dtype *g0 = g; -dtype *g1 = g0 + envs->g_size * 3; -dtype *g2 = g1 + envs->g_size * 3; -dtype *g3 = g2 + envs->g_size * 3; -dtype drj[3]; -drj[0] = envs->rj[0] - envs->env[PTR_COMMON_ORIG+0]; -drj[1] = envs->rj[1] - envs->env[PTR_COMMON_ORIG+1]; -drj[2] = envs->rj[2] - envs->env[PTR_COMMON_ORIG+2]; -dtype s[9]; -G1E_D_J(g1, g0, envs->i_l+0, envs->j_l+0, 0); -G1E_RCJ(g2, g0, envs->i_l+0, envs->j_l+1, 0); -G1E_D_J(g3, g2, envs->i_l+0, envs->j_l+0, 0); -for (n = 0; n < nf; n++) { -ix = idx[0+n*3]; -iy = idx[1+n*3]; -iz = idx[2+n*3]; -s[0] = + g3[ix+0]*g0[iy+0]*g0[iz+0]; -s[1] = + g2[ix+0]*g1[iy+0]*g0[iz+0]; -s[2] = + g2[ix+0]*g0[iy+0]*g1[iz+0]; -s[3] = + g1[ix+0]*g2[iy+0]*g0[iz+0]; -s[4] = + g0[ix+0]*g3[iy+0]*g0[iz+0]; -s[5] = + g0[ix+0]*g2[iy+0]*g1[iz+0]; -s[6] = + g1[ix+0]*g0[iy+0]*g2[iz+0]; -s[7] = + g0[ix+0]*g1[iy+0]*g2[iz+0]; -s[8] = + g0[ix+0]*g0[iy+0]*g3[iz+0]; -if (gout_empty) { -gout[n*9+0] = + s[0]; -gout[n*9+1] = + s[1]; -gout[n*9+2] = + s[2]; -gout[n*9+3] = + s[3]; -gout[n*9+4] = + s[4]; -gout[n*9+5] = + s[5]; -gout[n*9+6] = + s[6]; -gout[n*9+7] = + s[7]; -gout[n*9+8] = + s[8]; -} else { -gout[n*9+0] += + s[0]; -gout[n*9+1] += + s[1]; -gout[n*9+2] += + s[2]; -gout[n*9+3] += + s[3]; -gout[n*9+4] += + s[4]; -gout[n*9+5] += + s[5]; -gout[n*9+6] += + s[6]; -gout[n*9+7] += + s[7]; -gout[n*9+8] += + s[8]; -}}} -void int1e_irp_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { -FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 9}; -CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); -} -CACHE_SIZE_T int1e_irp_cart(dtype *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { -FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 9}; -CINTEnvVars envs; -CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -envs.f_gout = &CINTgout1e_int1e_irp; -return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 0); -} -CACHE_SIZE_T int1e_irp_sph(dtype *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { -FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 9}; -CINTEnvVars envs; -CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -envs.f_gout = &CINTgout1e_int1e_irp; -return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 0); -} -CACHE_SIZE_T int1e_irp_spinor(dtype *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { -FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 9}; -CINTEnvVars envs; -CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -envs.f_gout = &CINTgout1e_int1e_irp; -return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 0); -} -ALL_CINT1E(int1e_irp) -ALL_CINT1E_FORTRAN_(int1e_irp) - -void CINTgout1e_int1e_irrp(dtype *gout, dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { -FINT nf = envs->nf; -FINT ix, iy, iz, n; -dtype *g0 = g; -dtype *g1 = g0 + envs->g_size * 3; -dtype *g2 = g1 + envs->g_size * 3; -dtype *g3 = g2 + envs->g_size * 3; -dtype *g4 = g3 + envs->g_size * 3; -dtype *g5 = g4 + envs->g_size * 3; -dtype *g6 = g5 + envs->g_size * 3; -dtype *g7 = g6 + envs->g_size * 3; -dtype drj[3]; -drj[0] = envs->rj[0] - envs->env[PTR_COMMON_ORIG+0]; -drj[1] = envs->rj[1] - envs->env[PTR_COMMON_ORIG+1]; -drj[2] = envs->rj[2] - envs->env[PTR_COMMON_ORIG+2]; -dtype s[27]; -G1E_D_J(g1, g0, envs->i_l+0, envs->j_l+0, 0); -G1E_RCJ(g2, g0, envs->i_l+0, envs->j_l+1, 0); -G1E_D_J(g3, g2, envs->i_l+0, envs->j_l+0, 0); -G1E_RCJ(g4, g0, envs->i_l+0, envs->j_l+2, 0); -G1E_D_J(g5, g4, envs->i_l+0, envs->j_l+0, 0); -G1E_RCJ(g6, g4, envs->i_l+0, envs->j_l+1, 0); -G1E_D_J(g7, g6, envs->i_l+0, envs->j_l+0, 0); -for (n = 0; n < nf; n++) { -ix = idx[0+n*3]; -iy = idx[1+n*3]; -iz = idx[2+n*3]; -s[0] = + g7[ix+0]*g0[iy+0]*g0[iz+0]; -s[1] = + g6[ix+0]*g1[iy+0]*g0[iz+0]; -s[2] = + g6[ix+0]*g0[iy+0]*g1[iz+0]; -s[3] = + g5[ix+0]*g2[iy+0]*g0[iz+0]; -s[4] = + g4[ix+0]*g3[iy+0]*g0[iz+0]; -s[5] = + g4[ix+0]*g2[iy+0]*g1[iz+0]; -s[6] = + g5[ix+0]*g0[iy+0]*g2[iz+0]; -s[7] = + g4[ix+0]*g1[iy+0]*g2[iz+0]; -s[8] = + g4[ix+0]*g0[iy+0]*g3[iz+0]; -s[9] = + g3[ix+0]*g4[iy+0]*g0[iz+0]; -s[10] = + g2[ix+0]*g5[iy+0]*g0[iz+0]; -s[11] = + g2[ix+0]*g4[iy+0]*g1[iz+0]; -s[12] = + g1[ix+0]*g6[iy+0]*g0[iz+0]; -s[13] = + g0[ix+0]*g7[iy+0]*g0[iz+0]; -s[14] = + g0[ix+0]*g6[iy+0]*g1[iz+0]; -s[15] = + g1[ix+0]*g4[iy+0]*g2[iz+0]; -s[16] = + g0[ix+0]*g5[iy+0]*g2[iz+0]; -s[17] = + g0[ix+0]*g4[iy+0]*g3[iz+0]; -s[18] = + g3[ix+0]*g0[iy+0]*g4[iz+0]; -s[19] = + g2[ix+0]*g1[iy+0]*g4[iz+0]; -s[20] = + g2[ix+0]*g0[iy+0]*g5[iz+0]; -s[21] = + g1[ix+0]*g2[iy+0]*g4[iz+0]; -s[22] = + g0[ix+0]*g3[iy+0]*g4[iz+0]; -s[23] = + g0[ix+0]*g2[iy+0]*g5[iz+0]; -s[24] = + g1[ix+0]*g0[iy+0]*g6[iz+0]; -s[25] = + g0[ix+0]*g1[iy+0]*g6[iz+0]; -s[26] = + g0[ix+0]*g0[iy+0]*g7[iz+0]; -if (gout_empty) { -gout[n*27+0] = + s[0]; -gout[n*27+1] = + s[1]; -gout[n*27+2] = + s[2]; -gout[n*27+3] = + s[3]; -gout[n*27+4] = + s[4]; -gout[n*27+5] = + s[5]; -gout[n*27+6] = + s[6]; -gout[n*27+7] = + s[7]; -gout[n*27+8] = + s[8]; -gout[n*27+9] = + s[9]; -gout[n*27+10] = + s[10]; -gout[n*27+11] = + s[11]; -gout[n*27+12] = + s[12]; -gout[n*27+13] = + s[13]; -gout[n*27+14] = + s[14]; -gout[n*27+15] = + s[15]; -gout[n*27+16] = + s[16]; -gout[n*27+17] = + s[17]; -gout[n*27+18] = + s[18]; -gout[n*27+19] = + s[19]; -gout[n*27+20] = + s[20]; -gout[n*27+21] = + s[21]; -gout[n*27+22] = + s[22]; -gout[n*27+23] = + s[23]; -gout[n*27+24] = + s[24]; -gout[n*27+25] = + s[25]; -gout[n*27+26] = + s[26]; -} else { -gout[n*27+0] += + s[0]; -gout[n*27+1] += + s[1]; -gout[n*27+2] += + s[2]; -gout[n*27+3] += + s[3]; -gout[n*27+4] += + s[4]; -gout[n*27+5] += + s[5]; -gout[n*27+6] += + s[6]; -gout[n*27+7] += + s[7]; -gout[n*27+8] += + s[8]; -gout[n*27+9] += + s[9]; -gout[n*27+10] += + s[10]; -gout[n*27+11] += + s[11]; -gout[n*27+12] += + s[12]; -gout[n*27+13] += + s[13]; -gout[n*27+14] += + s[14]; -gout[n*27+15] += + s[15]; -gout[n*27+16] += + s[16]; -gout[n*27+17] += + s[17]; -gout[n*27+18] += + s[18]; -gout[n*27+19] += + s[19]; -gout[n*27+20] += + s[20]; -gout[n*27+21] += + s[21]; -gout[n*27+22] += + s[22]; -gout[n*27+23] += + s[23]; -gout[n*27+24] += + s[24]; -gout[n*27+25] += + s[25]; -gout[n*27+26] += + s[26]; -}}} -void int1e_irrp_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { -FINT ng[] = {0, 3, 0, 0, 3, 1, 1, 27}; -CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); -} -CACHE_SIZE_T int1e_irrp_cart(dtype *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { -FINT ng[] = {0, 3, 0, 0, 3, 1, 1, 27}; -CINTEnvVars envs; -CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -envs.f_gout = &CINTgout1e_int1e_irrp; -return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 0); -} -CACHE_SIZE_T int1e_irrp_sph(dtype *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { -FINT ng[] = {0, 3, 0, 0, 3, 1, 1, 27}; -CINTEnvVars envs; -CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -envs.f_gout = &CINTgout1e_int1e_irrp; -return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 0); -} -CACHE_SIZE_T int1e_irrp_spinor(dtype *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { -FINT ng[] = {0, 3, 0, 0, 3, 1, 1, 27}; -CINTEnvVars envs; -CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -envs.f_gout = &CINTgout1e_int1e_irrp; -return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 0); -} -ALL_CINT1E(int1e_irrp) -ALL_CINT1E_FORTRAN_(int1e_irrp) - -void CINTgout1e_int1e_irpr(dtype *gout, dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { -FINT nf = envs->nf; -FINT ix, iy, iz, n; -dtype *g0 = g; -dtype *g1 = g0 + envs->g_size * 3; -dtype *g2 = g1 + envs->g_size * 3; -dtype *g3 = g2 + envs->g_size * 3; -dtype *g4 = g3 + envs->g_size * 3; -dtype *g5 = g4 + envs->g_size * 3; -dtype *g6 = g5 + envs->g_size * 3; -dtype *g7 = g6 + envs->g_size * 3; -dtype drj[3]; -drj[0] = envs->rj[0] - envs->env[PTR_COMMON_ORIG+0]; -drj[1] = envs->rj[1] - envs->env[PTR_COMMON_ORIG+1]; -drj[2] = envs->rj[2] - envs->env[PTR_COMMON_ORIG+2]; -dtype s[27]; -G1E_RCJ(g1, g0, envs->i_l+0, envs->j_l+0, 0); -G1E_D_J(g2, g0, envs->i_l+0, envs->j_l+1, 0); -G1E_RCJ(g3, g2, envs->i_l+0, envs->j_l+0, 0); -G1E_RCJ(g4, g0, envs->i_l+0, envs->j_l+2, 0); -G1E_RCJ(g5, g4, envs->i_l+0, envs->j_l+0, 0); -G1E_D_J(g6, g4, envs->i_l+0, envs->j_l+1, 0); -G1E_RCJ(g7, g6, envs->i_l+0, envs->j_l+0, 0); -for (n = 0; n < nf; n++) { -ix = idx[0+n*3]; -iy = idx[1+n*3]; -iz = idx[2+n*3]; -s[0] = + g7[ix+0]*g0[iy+0]*g0[iz+0]; -s[1] = + g6[ix+0]*g1[iy+0]*g0[iz+0]; -s[2] = + g6[ix+0]*g0[iy+0]*g1[iz+0]; -s[3] = + g5[ix+0]*g2[iy+0]*g0[iz+0]; -s[4] = + g4[ix+0]*g3[iy+0]*g0[iz+0]; -s[5] = + g4[ix+0]*g2[iy+0]*g1[iz+0]; -s[6] = + g5[ix+0]*g0[iy+0]*g2[iz+0]; -s[7] = + g4[ix+0]*g1[iy+0]*g2[iz+0]; -s[8] = + g4[ix+0]*g0[iy+0]*g3[iz+0]; -s[9] = + g3[ix+0]*g4[iy+0]*g0[iz+0]; -s[10] = + g2[ix+0]*g5[iy+0]*g0[iz+0]; -s[11] = + g2[ix+0]*g4[iy+0]*g1[iz+0]; -s[12] = + g1[ix+0]*g6[iy+0]*g0[iz+0]; -s[13] = + g0[ix+0]*g7[iy+0]*g0[iz+0]; -s[14] = + g0[ix+0]*g6[iy+0]*g1[iz+0]; -s[15] = + g1[ix+0]*g4[iy+0]*g2[iz+0]; -s[16] = + g0[ix+0]*g5[iy+0]*g2[iz+0]; -s[17] = + g0[ix+0]*g4[iy+0]*g3[iz+0]; -s[18] = + g3[ix+0]*g0[iy+0]*g4[iz+0]; -s[19] = + g2[ix+0]*g1[iy+0]*g4[iz+0]; -s[20] = + g2[ix+0]*g0[iy+0]*g5[iz+0]; -s[21] = + g1[ix+0]*g2[iy+0]*g4[iz+0]; -s[22] = + g0[ix+0]*g3[iy+0]*g4[iz+0]; -s[23] = + g0[ix+0]*g2[iy+0]*g5[iz+0]; -s[24] = + g1[ix+0]*g0[iy+0]*g6[iz+0]; -s[25] = + g0[ix+0]*g1[iy+0]*g6[iz+0]; -s[26] = + g0[ix+0]*g0[iy+0]*g7[iz+0]; -if (gout_empty) { -gout[n*27+0] = + s[0]; -gout[n*27+1] = + s[1]; -gout[n*27+2] = + s[2]; -gout[n*27+3] = + s[3]; -gout[n*27+4] = + s[4]; -gout[n*27+5] = + s[5]; -gout[n*27+6] = + s[6]; -gout[n*27+7] = + s[7]; -gout[n*27+8] = + s[8]; -gout[n*27+9] = + s[9]; -gout[n*27+10] = + s[10]; -gout[n*27+11] = + s[11]; -gout[n*27+12] = + s[12]; -gout[n*27+13] = + s[13]; -gout[n*27+14] = + s[14]; -gout[n*27+15] = + s[15]; -gout[n*27+16] = + s[16]; -gout[n*27+17] = + s[17]; -gout[n*27+18] = + s[18]; -gout[n*27+19] = + s[19]; -gout[n*27+20] = + s[20]; -gout[n*27+21] = + s[21]; -gout[n*27+22] = + s[22]; -gout[n*27+23] = + s[23]; -gout[n*27+24] = + s[24]; -gout[n*27+25] = + s[25]; -gout[n*27+26] = + s[26]; -} else { -gout[n*27+0] += + s[0]; -gout[n*27+1] += + s[1]; -gout[n*27+2] += + s[2]; -gout[n*27+3] += + s[3]; -gout[n*27+4] += + s[4]; -gout[n*27+5] += + s[5]; -gout[n*27+6] += + s[6]; -gout[n*27+7] += + s[7]; -gout[n*27+8] += + s[8]; -gout[n*27+9] += + s[9]; -gout[n*27+10] += + s[10]; -gout[n*27+11] += + s[11]; -gout[n*27+12] += + s[12]; -gout[n*27+13] += + s[13]; -gout[n*27+14] += + s[14]; -gout[n*27+15] += + s[15]; -gout[n*27+16] += + s[16]; -gout[n*27+17] += + s[17]; -gout[n*27+18] += + s[18]; -gout[n*27+19] += + s[19]; -gout[n*27+20] += + s[20]; -gout[n*27+21] += + s[21]; -gout[n*27+22] += + s[22]; -gout[n*27+23] += + s[23]; -gout[n*27+24] += + s[24]; -gout[n*27+25] += + s[25]; -gout[n*27+26] += + s[26]; -}}} -void int1e_irpr_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { -FINT ng[] = {0, 3, 0, 0, 3, 1, 1, 27}; -CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); -} -CACHE_SIZE_T int1e_irpr_cart(dtype *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { -FINT ng[] = {0, 3, 0, 0, 3, 1, 1, 27}; -CINTEnvVars envs; -CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -envs.f_gout = &CINTgout1e_int1e_irpr; -return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 0); -} -CACHE_SIZE_T int1e_irpr_sph(dtype *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { -FINT ng[] = {0, 3, 0, 0, 3, 1, 1, 27}; -CINTEnvVars envs; -CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -envs.f_gout = &CINTgout1e_int1e_irpr; -return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 0); -} -CACHE_SIZE_T int1e_irpr_spinor(dtype *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { -FINT ng[] = {0, 3, 0, 0, 3, 1, 1, 27}; -CINTEnvVars envs; -CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -envs.f_gout = &CINTgout1e_int1e_irpr; -return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 0); -} -ALL_CINT1E(int1e_irpr) -ALL_CINT1E_FORTRAN_(int1e_irpr) - -void CINTgout1e_int1e_ggovlp(dtype *gout, dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { -FINT nf = envs->nf; -FINT ix, iy, iz, n; -dtype *g0 = g; -dtype *g1 = g0 + envs->g_size * 3; -dtype *g2 = g1 + envs->g_size * 3; -dtype *g3 = g2 + envs->g_size * 3; -dtype rirj[3], c[9]; -rirj[0] = envs->ri[0] - envs->rj[0]; -rirj[1] = envs->ri[1] - envs->rj[1]; -rirj[2] = envs->ri[2] - envs->rj[2]; -c[0] = 1 * rirj[0] * rirj[0]; -c[1] = 1 * rirj[0] * rirj[1]; -c[2] = 1 * rirj[0] * rirj[2]; -c[3] = 1 * rirj[1] * rirj[0]; -c[4] = 1 * rirj[1] * rirj[1]; -c[5] = 1 * rirj[1] * rirj[2]; -c[6] = 1 * rirj[2] * rirj[0]; -c[7] = 1 * rirj[2] * rirj[1]; -c[8] = 1 * rirj[2] * rirj[2]; -dtype s[9]; -G1E_R0J(g1, g0, envs->i_l+0, envs->j_l+0, 0); -G1E_R0J(g2, g0, envs->i_l+0, envs->j_l+1, 0); -G1E_R0J(g3, g2, envs->i_l+0, envs->j_l+0, 0); -for (n = 0; n < nf; n++) { -ix = idx[0+n*3]; -iy = idx[1+n*3]; -iz = idx[2+n*3]; -s[0] = + g3[ix+0]*g0[iy+0]*g0[iz+0]; -s[1] = + g2[ix+0]*g1[iy+0]*g0[iz+0]; -s[2] = + g2[ix+0]*g0[iy+0]*g1[iz+0]; -s[3] = + g1[ix+0]*g2[iy+0]*g0[iz+0]; -s[4] = + g0[ix+0]*g3[iy+0]*g0[iz+0]; -s[5] = + g0[ix+0]*g2[iy+0]*g1[iz+0]; -s[6] = + g1[ix+0]*g0[iy+0]*g2[iz+0]; -s[7] = + g0[ix+0]*g1[iy+0]*g2[iz+0]; -s[8] = + g0[ix+0]*g0[iy+0]*g3[iz+0]; -if (gout_empty) { -gout[n*9+0] = - c[4]*s[8] + 2*c[5]*s[7] - c[8]*s[4]; -gout[n*9+1] = - c[5]*s[6] + c[8]*s[3] + c[3]*s[8] - c[6]*s[5]; -gout[n*9+2] = - c[3]*s[7] + c[6]*s[4] + c[4]*s[6] - c[7]*s[3]; -gout[n*9+3] = - c[7]*s[2] + c[1]*s[8] + c[8]*s[1] - c[2]*s[7]; -gout[n*9+4] = - c[8]*s[0] + 2*c[6]*s[2] - c[0]*s[8]; -gout[n*9+5] = - c[6]*s[1] + c[0]*s[7] + c[7]*s[0] - c[1]*s[6]; -gout[n*9+6] = - c[1]*s[5] + c[4]*s[2] + c[2]*s[4] - c[5]*s[1]; -gout[n*9+7] = - c[2]*s[3] + c[5]*s[0] + c[0]*s[5] - c[3]*s[2]; -gout[n*9+8] = - c[0]*s[4] + 2*c[1]*s[3] - c[4]*s[0]; -} else { -gout[n*9+0] += - c[4]*s[8] + 2*c[5]*s[7] - c[8]*s[4]; -gout[n*9+1] += - c[5]*s[6] + c[8]*s[3] + c[3]*s[8] - c[6]*s[5]; -gout[n*9+2] += - c[3]*s[7] + c[6]*s[4] + c[4]*s[6] - c[7]*s[3]; -gout[n*9+3] += - c[7]*s[2] + c[1]*s[8] + c[8]*s[1] - c[2]*s[7]; -gout[n*9+4] += - c[8]*s[0] + 2*c[6]*s[2] - c[0]*s[8]; -gout[n*9+5] += - c[6]*s[1] + c[0]*s[7] + c[7]*s[0] - c[1]*s[6]; -gout[n*9+6] += - c[1]*s[5] + c[4]*s[2] + c[2]*s[4] - c[5]*s[1]; -gout[n*9+7] += - c[2]*s[3] + c[5]*s[0] + c[0]*s[5] - c[3]*s[2]; -gout[n*9+8] += - c[0]*s[4] + 2*c[1]*s[3] - c[4]*s[0]; -}}} -void int1e_ggovlp_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { -FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 9}; -CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); -} -CACHE_SIZE_T int1e_ggovlp_cart(dtype *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { -FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 9}; -CINTEnvVars envs; -CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -envs.f_gout = &CINTgout1e_int1e_ggovlp; -envs.common_factor *= 0.25; -return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 0); -} -CACHE_SIZE_T int1e_ggovlp_sph(dtype *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { -FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 9}; -CINTEnvVars envs; -CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -envs.f_gout = &CINTgout1e_int1e_ggovlp; -envs.common_factor *= 0.25; -return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 0); -} -CACHE_SIZE_T int1e_ggovlp_spinor(dtype *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { -FINT ng[] = {0, 2, 0, 0, 2, 1, 1, 9}; -CINTEnvVars envs; -CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -envs.f_gout = &CINTgout1e_int1e_ggovlp; -envs.common_factor *= 0.25; -return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 0); -} -ALL_CINT1E(int1e_ggovlp) -ALL_CINT1E_FORTRAN_(int1e_ggovlp) - -void CINTgout1e_int1e_ggkin(dtype *gout, dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { -FINT nf = envs->nf; -FINT ix, iy, iz, n; -dtype *g0 = g; -dtype *g1 = g0 + envs->g_size * 3; -dtype *g2 = g1 + envs->g_size * 3; -dtype *g3 = g2 + envs->g_size * 3; -dtype *g4 = g3 + envs->g_size * 3; -dtype *g5 = g4 + envs->g_size * 3; -dtype *g6 = g5 + envs->g_size * 3; -dtype *g7 = g6 + envs->g_size * 3; -dtype *g8 = g7 + envs->g_size * 3; -dtype *g9 = g8 + envs->g_size * 3; -dtype *g10 = g9 + envs->g_size * 3; -dtype *g11 = g10 + envs->g_size * 3; -dtype *g12 = g11 + envs->g_size * 3; -dtype *g13 = g12 + envs->g_size * 3; -dtype *g14 = g13 + envs->g_size * 3; -dtype *g15 = g14 + envs->g_size * 3; -dtype rirj[3], c[9]; -rirj[0] = envs->ri[0] - envs->rj[0]; -rirj[1] = envs->ri[1] - envs->rj[1]; -rirj[2] = envs->ri[2] - envs->rj[2]; -c[0] = 1 * rirj[0] * rirj[0]; -c[1] = 1 * rirj[0] * rirj[1]; -c[2] = 1 * rirj[0] * rirj[2]; -c[3] = 1 * rirj[1] * rirj[0]; -c[4] = 1 * rirj[1] * rirj[1]; -c[5] = 1 * rirj[1] * rirj[2]; -c[6] = 1 * rirj[2] * rirj[0]; -c[7] = 1 * rirj[2] * rirj[1]; -c[8] = 1 * rirj[2] * rirj[2]; -dtype s[81]; -G1E_D_J(g1, g0, envs->i_l+0, envs->j_l+0, 0); -G1E_D_J(g2, g0, envs->i_l+0, envs->j_l+1, 0); -G1E_D_J(g3, g2, envs->i_l+0, envs->j_l+0, 0); -G1E_R0J(g4, g0, envs->i_l+0, envs->j_l+2, 0); -G1E_D_J(g5, g4, envs->i_l+0, envs->j_l+0, 0); -G1E_D_J(g6, g4, envs->i_l+0, envs->j_l+1, 0); -G1E_D_J(g7, g6, envs->i_l+0, envs->j_l+0, 0); -G1E_R0J(g8, g0, envs->i_l+0, envs->j_l+3, 0); -G1E_D_J(g9, g8, envs->i_l+0, envs->j_l+0, 0); -G1E_D_J(g10, g8, envs->i_l+0, envs->j_l+1, 0); -G1E_D_J(g11, g10, envs->i_l+0, envs->j_l+0, 0); -G1E_R0J(g12, g8, envs->i_l+0, envs->j_l+2, 0); -G1E_D_J(g13, g12, envs->i_l+0, envs->j_l+0, 0); -G1E_D_J(g14, g12, envs->i_l+0, envs->j_l+1, 0); -G1E_D_J(g15, g14, envs->i_l+0, envs->j_l+0, 0); -for (n = 0; n < nf; n++) { -ix = idx[0+n*3]; -iy = idx[1+n*3]; -iz = idx[2+n*3]; -s[0] = + g15[ix+0]*g0[iy+0]*g0[iz+0]; -s[1] = + g14[ix+0]*g1[iy+0]*g0[iz+0]; -s[2] = + g14[ix+0]*g0[iy+0]*g1[iz+0]; -s[3] = + g13[ix+0]*g2[iy+0]*g0[iz+0]; -s[4] = + g12[ix+0]*g3[iy+0]*g0[iz+0]; -s[5] = + g12[ix+0]*g2[iy+0]*g1[iz+0]; -s[6] = + g13[ix+0]*g0[iy+0]*g2[iz+0]; -s[7] = + g12[ix+0]*g1[iy+0]*g2[iz+0]; -s[8] = + g12[ix+0]*g0[iy+0]*g3[iz+0]; -s[9] = + g11[ix+0]*g4[iy+0]*g0[iz+0]; -s[10] = + g10[ix+0]*g5[iy+0]*g0[iz+0]; -s[11] = + g10[ix+0]*g4[iy+0]*g1[iz+0]; -s[12] = + g9[ix+0]*g6[iy+0]*g0[iz+0]; -s[13] = + g8[ix+0]*g7[iy+0]*g0[iz+0]; -s[14] = + g8[ix+0]*g6[iy+0]*g1[iz+0]; -s[15] = + g9[ix+0]*g4[iy+0]*g2[iz+0]; -s[16] = + g8[ix+0]*g5[iy+0]*g2[iz+0]; -s[17] = + g8[ix+0]*g4[iy+0]*g3[iz+0]; -s[18] = + g11[ix+0]*g0[iy+0]*g4[iz+0]; -s[19] = + g10[ix+0]*g1[iy+0]*g4[iz+0]; -s[20] = + g10[ix+0]*g0[iy+0]*g5[iz+0]; -s[21] = + g9[ix+0]*g2[iy+0]*g4[iz+0]; -s[22] = + g8[ix+0]*g3[iy+0]*g4[iz+0]; -s[23] = + g8[ix+0]*g2[iy+0]*g5[iz+0]; -s[24] = + g9[ix+0]*g0[iy+0]*g6[iz+0]; -s[25] = + g8[ix+0]*g1[iy+0]*g6[iz+0]; -s[26] = + g8[ix+0]*g0[iy+0]*g7[iz+0]; -s[27] = + g7[ix+0]*g8[iy+0]*g0[iz+0]; -s[28] = + g6[ix+0]*g9[iy+0]*g0[iz+0]; -s[29] = + g6[ix+0]*g8[iy+0]*g1[iz+0]; -s[30] = + g5[ix+0]*g10[iy+0]*g0[iz+0]; -s[31] = + g4[ix+0]*g11[iy+0]*g0[iz+0]; -s[32] = + g4[ix+0]*g10[iy+0]*g1[iz+0]; -s[33] = + g5[ix+0]*g8[iy+0]*g2[iz+0]; -s[34] = + g4[ix+0]*g9[iy+0]*g2[iz+0]; -s[35] = + g4[ix+0]*g8[iy+0]*g3[iz+0]; -s[36] = + g3[ix+0]*g12[iy+0]*g0[iz+0]; -s[37] = + g2[ix+0]*g13[iy+0]*g0[iz+0]; -s[38] = + g2[ix+0]*g12[iy+0]*g1[iz+0]; -s[39] = + g1[ix+0]*g14[iy+0]*g0[iz+0]; -s[40] = + g0[ix+0]*g15[iy+0]*g0[iz+0]; -s[41] = + g0[ix+0]*g14[iy+0]*g1[iz+0]; -s[42] = + g1[ix+0]*g12[iy+0]*g2[iz+0]; -s[43] = + g0[ix+0]*g13[iy+0]*g2[iz+0]; -s[44] = + g0[ix+0]*g12[iy+0]*g3[iz+0]; -s[45] = + g3[ix+0]*g8[iy+0]*g4[iz+0]; -s[46] = + g2[ix+0]*g9[iy+0]*g4[iz+0]; -s[47] = + g2[ix+0]*g8[iy+0]*g5[iz+0]; -s[48] = + g1[ix+0]*g10[iy+0]*g4[iz+0]; -s[49] = + g0[ix+0]*g11[iy+0]*g4[iz+0]; -s[50] = + g0[ix+0]*g10[iy+0]*g5[iz+0]; -s[51] = + g1[ix+0]*g8[iy+0]*g6[iz+0]; -s[52] = + g0[ix+0]*g9[iy+0]*g6[iz+0]; -s[53] = + g0[ix+0]*g8[iy+0]*g7[iz+0]; -s[54] = + g7[ix+0]*g0[iy+0]*g8[iz+0]; -s[55] = + g6[ix+0]*g1[iy+0]*g8[iz+0]; -s[56] = + g6[ix+0]*g0[iy+0]*g9[iz+0]; -s[57] = + g5[ix+0]*g2[iy+0]*g8[iz+0]; -s[58] = + g4[ix+0]*g3[iy+0]*g8[iz+0]; -s[59] = + g4[ix+0]*g2[iy+0]*g9[iz+0]; -s[60] = + g5[ix+0]*g0[iy+0]*g10[iz+0]; -s[61] = + g4[ix+0]*g1[iy+0]*g10[iz+0]; -s[62] = + g4[ix+0]*g0[iy+0]*g11[iz+0]; -s[63] = + g3[ix+0]*g4[iy+0]*g8[iz+0]; -s[64] = + g2[ix+0]*g5[iy+0]*g8[iz+0]; -s[65] = + g2[ix+0]*g4[iy+0]*g9[iz+0]; -s[66] = + g1[ix+0]*g6[iy+0]*g8[iz+0]; -s[67] = + g0[ix+0]*g7[iy+0]*g8[iz+0]; -s[68] = + g0[ix+0]*g6[iy+0]*g9[iz+0]; -s[69] = + g1[ix+0]*g4[iy+0]*g10[iz+0]; -s[70] = + g0[ix+0]*g5[iy+0]*g10[iz+0]; -s[71] = + g0[ix+0]*g4[iy+0]*g11[iz+0]; -s[72] = + g3[ix+0]*g0[iy+0]*g12[iz+0]; -s[73] = + g2[ix+0]*g1[iy+0]*g12[iz+0]; -s[74] = + g2[ix+0]*g0[iy+0]*g13[iz+0]; -s[75] = + g1[ix+0]*g2[iy+0]*g12[iz+0]; -s[76] = + g0[ix+0]*g3[iy+0]*g12[iz+0]; -s[77] = + g0[ix+0]*g2[iy+0]*g13[iz+0]; -s[78] = + g1[ix+0]*g0[iy+0]*g14[iz+0]; -s[79] = + g0[ix+0]*g1[iy+0]*g14[iz+0]; -s[80] = + g0[ix+0]*g0[iy+0]*g15[iz+0]; -if (gout_empty) { -gout[n*9+0] = + c[4]*s[72] -2*c[5]*s[63] + c[8]*s[36] + c[4]*s[76] -2*c[5]*s[67] + c[8]*s[40] + c[4]*s[80] -2*c[5]*s[71] + c[8]*s[44]; -gout[n*9+1] = + c[5]*s[54] - c[8]*s[27] - c[3]*s[72] + c[6]*s[45] + c[5]*s[58] - c[8]*s[31] - c[3]*s[76] + c[6]*s[49] + c[5]*s[62] - c[8]*s[35] - c[3]*s[80] + c[6]*s[53]; -gout[n*9+2] = + c[3]*s[63] - c[6]*s[36] - c[4]*s[54] + c[7]*s[27] + c[3]*s[67] - c[6]*s[40] - c[4]*s[58] + c[7]*s[31] + c[3]*s[71] - c[6]*s[44] - c[4]*s[62] + c[7]*s[35]; -gout[n*9+3] = + c[7]*s[18] - c[1]*s[72] - c[8]*s[9] + c[2]*s[63] + c[7]*s[22] - c[1]*s[76] - c[8]*s[13] + c[2]*s[67] + c[7]*s[26] - c[1]*s[80] - c[8]*s[17] + c[2]*s[71]; -gout[n*9+4] = + c[8]*s[0] -2*c[6]*s[18] + c[0]*s[72] + c[8]*s[4] -2*c[6]*s[22] + c[0]*s[76] + c[8]*s[8] -2*c[6]*s[26] + c[0]*s[80]; -gout[n*9+5] = + c[6]*s[9] - c[0]*s[63] - c[7]*s[0] + c[1]*s[54] + c[6]*s[13] - c[0]*s[67] - c[7]*s[4] + c[1]*s[58] + c[6]*s[17] - c[0]*s[71] - c[7]*s[8] + c[1]*s[62]; -gout[n*9+6] = + c[1]*s[45] - c[4]*s[18] - c[2]*s[36] + c[5]*s[9] + c[1]*s[49] - c[4]*s[22] - c[2]*s[40] + c[5]*s[13] + c[1]*s[53] - c[4]*s[26] - c[2]*s[44] + c[5]*s[17]; -gout[n*9+7] = + c[2]*s[27] - c[5]*s[0] - c[0]*s[45] + c[3]*s[18] + c[2]*s[31] - c[5]*s[4] - c[0]*s[49] + c[3]*s[22] + c[2]*s[35] - c[5]*s[8] - c[0]*s[53] + c[3]*s[26]; -gout[n*9+8] = + c[0]*s[36] -2*c[1]*s[27] + c[4]*s[0] + c[0]*s[40] -2*c[1]*s[31] + c[4]*s[4] + c[0]*s[44] -2*c[1]*s[35] + c[4]*s[8]; -} else { -gout[n*9+0] += + c[4]*s[72] -2*c[5]*s[63] + c[8]*s[36] + c[4]*s[76] -2*c[5]*s[67] + c[8]*s[40] + c[4]*s[80] -2*c[5]*s[71] + c[8]*s[44]; -gout[n*9+1] += + c[5]*s[54] - c[8]*s[27] - c[3]*s[72] + c[6]*s[45] + c[5]*s[58] - c[8]*s[31] - c[3]*s[76] + c[6]*s[49] + c[5]*s[62] - c[8]*s[35] - c[3]*s[80] + c[6]*s[53]; -gout[n*9+2] += + c[3]*s[63] - c[6]*s[36] - c[4]*s[54] + c[7]*s[27] + c[3]*s[67] - c[6]*s[40] - c[4]*s[58] + c[7]*s[31] + c[3]*s[71] - c[6]*s[44] - c[4]*s[62] + c[7]*s[35]; -gout[n*9+3] += + c[7]*s[18] - c[1]*s[72] - c[8]*s[9] + c[2]*s[63] + c[7]*s[22] - c[1]*s[76] - c[8]*s[13] + c[2]*s[67] + c[7]*s[26] - c[1]*s[80] - c[8]*s[17] + c[2]*s[71]; -gout[n*9+4] += + c[8]*s[0] -2*c[6]*s[18] + c[0]*s[72] + c[8]*s[4] -2*c[6]*s[22] + c[0]*s[76] + c[8]*s[8] -2*c[6]*s[26] + c[0]*s[80]; -gout[n*9+5] += + c[6]*s[9] - c[0]*s[63] - c[7]*s[0] + c[1]*s[54] + c[6]*s[13] - c[0]*s[67] - c[7]*s[4] + c[1]*s[58] + c[6]*s[17] - c[0]*s[71] - c[7]*s[8] + c[1]*s[62]; -gout[n*9+6] += + c[1]*s[45] - c[4]*s[18] - c[2]*s[36] + c[5]*s[9] + c[1]*s[49] - c[4]*s[22] - c[2]*s[40] + c[5]*s[13] + c[1]*s[53] - c[4]*s[26] - c[2]*s[44] + c[5]*s[17]; -gout[n*9+7] += + c[2]*s[27] - c[5]*s[0] - c[0]*s[45] + c[3]*s[18] + c[2]*s[31] - c[5]*s[4] - c[0]*s[49] + c[3]*s[22] + c[2]*s[35] - c[5]*s[8] - c[0]*s[53] + c[3]*s[26]; -gout[n*9+8] += + c[0]*s[36] -2*c[1]*s[27] + c[4]*s[0] + c[0]*s[40] -2*c[1]*s[31] + c[4]*s[4] + c[0]*s[44] -2*c[1]*s[35] + c[4]*s[8]; -}}} -void int1e_ggkin_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { -FINT ng[] = {0, 4, 0, 0, 4, 1, 1, 9}; -CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); -} -CACHE_SIZE_T int1e_ggkin_cart(dtype *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { -FINT ng[] = {0, 4, 0, 0, 4, 1, 1, 9}; -CINTEnvVars envs; -CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -envs.f_gout = &CINTgout1e_int1e_ggkin; -envs.common_factor *= 0.125; -return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 0); -} -CACHE_SIZE_T int1e_ggkin_sph(dtype *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { -FINT ng[] = {0, 4, 0, 0, 4, 1, 1, 9}; -CINTEnvVars envs; -CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -envs.f_gout = &CINTgout1e_int1e_ggkin; -envs.common_factor *= 0.125; -return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 0); -} -CACHE_SIZE_T int1e_ggkin_spinor(dtype *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { -FINT ng[] = {0, 4, 0, 0, 4, 1, 1, 9}; -CINTEnvVars envs; -CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -envs.f_gout = &CINTgout1e_int1e_ggkin; -envs.common_factor *= 0.125; -return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 0); -} -ALL_CINT1E(int1e_ggkin) -ALL_CINT1E_FORTRAN_(int1e_ggkin) - -void CINTgout1e_int1e_ggnuc(dtype *gout, dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { -FINT nf = envs->nf; -FINT nrys_roots = envs->nrys_roots; -FINT ix, iy, iz, n, i; -dtype *g0 = g; -dtype *g1 = g0 + envs->g_size * 3; -dtype *g2 = g1 + envs->g_size * 3; -dtype *g3 = g2 + envs->g_size * 3; -dtype rirj[3], c[9]; -rirj[0] = envs->ri[0] - envs->rj[0]; -rirj[1] = envs->ri[1] - envs->rj[1]; -rirj[2] = envs->ri[2] - envs->rj[2]; -c[0] = 1 * rirj[0] * rirj[0]; -c[1] = 1 * rirj[0] * rirj[1]; -c[2] = 1 * rirj[0] * rirj[2]; -c[3] = 1 * rirj[1] * rirj[0]; -c[4] = 1 * rirj[1] * rirj[1]; -c[5] = 1 * rirj[1] * rirj[2]; -c[6] = 1 * rirj[2] * rirj[0]; -c[7] = 1 * rirj[2] * rirj[1]; -c[8] = 1 * rirj[2] * rirj[2]; -G2E_R0J(g1, g0, envs->i_l+0, envs->j_l+0, 0, 0); -G2E_R0J(g2, g0, envs->i_l+0, envs->j_l+1, 0, 0); -G2E_R0J(g3, g2, envs->i_l+0, envs->j_l+0, 0, 0); -dtype s[9]; -for (n = 0; n < nf; n++) { -ix = idx[0+n*3]; -iy = idx[1+n*3]; -iz = idx[2+n*3]; -for (i = 0; i < 9; i++) { s[i] = 0; } -for (i = 0; i < nrys_roots; i++) { -s[0] += g3[ix+i] * g0[iy+i] * g0[iz+i]; -s[1] += g2[ix+i] * g1[iy+i] * g0[iz+i]; -s[2] += g2[ix+i] * g0[iy+i] * g1[iz+i]; -s[3] += g1[ix+i] * g2[iy+i] * g0[iz+i]; -s[4] += g0[ix+i] * g3[iy+i] * g0[iz+i]; -s[5] += g0[ix+i] * g2[iy+i] * g1[iz+i]; -s[6] += g1[ix+i] * g0[iy+i] * g2[iz+i]; -s[7] += g0[ix+i] * g1[iy+i] * g2[iz+i]; -s[8] += g0[ix+i] * g0[iy+i] * g3[iz+i]; -} -if (gout_empty) { -gout[n*9+0] = - c[4]*s[8] + 2*c[5]*s[7] - c[8]*s[4]; -gout[n*9+1] = - c[5]*s[6] + c[8]*s[3] + c[3]*s[8] - c[6]*s[5]; -gout[n*9+2] = - c[3]*s[7] + c[6]*s[4] + c[4]*s[6] - c[7]*s[3]; -gout[n*9+3] = - c[7]*s[2] + c[1]*s[8] + c[8]*s[1] - c[2]*s[7]; -gout[n*9+4] = - c[8]*s[0] + 2*c[6]*s[2] - c[0]*s[8]; -gout[n*9+5] = - c[6]*s[1] + c[0]*s[7] + c[7]*s[0] - c[1]*s[6]; -gout[n*9+6] = - c[1]*s[5] + c[4]*s[2] + c[2]*s[4] - c[5]*s[1]; -gout[n*9+7] = - c[2]*s[3] + c[5]*s[0] + c[0]*s[5] - c[3]*s[2]; -gout[n*9+8] = - c[0]*s[4] + 2*c[1]*s[3] - c[4]*s[0]; -} else { -gout[n*9+0] += - c[4]*s[8] + 2*c[5]*s[7] - c[8]*s[4]; -gout[n*9+1] += - c[5]*s[6] + c[8]*s[3] + c[3]*s[8] - c[6]*s[5]; -gout[n*9+2] += - c[3]*s[7] + c[6]*s[4] + c[4]*s[6] - c[7]*s[3]; -gout[n*9+3] += - c[7]*s[2] + c[1]*s[8] + c[8]*s[1] - c[2]*s[7]; -gout[n*9+4] += - c[8]*s[0] + 2*c[6]*s[2] - c[0]*s[8]; -gout[n*9+5] += - c[6]*s[1] + c[0]*s[7] + c[7]*s[0] - c[1]*s[6]; -gout[n*9+6] += - c[1]*s[5] + c[4]*s[2] + c[2]*s[4] - c[5]*s[1]; -gout[n*9+7] += - c[2]*s[3] + c[5]*s[0] + c[0]*s[5] - c[3]*s[2]; -gout[n*9+8] += - c[0]*s[4] + 2*c[1]*s[3] - c[4]*s[0]; -}}} -void int1e_ggnuc_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { -FINT ng[] = {0, 2, 0, 0, 2, 1, 0, 9}; -CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); -} -CACHE_SIZE_T int1e_ggnuc_cart(dtype *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { -FINT ng[] = {0, 2, 0, 0, 2, 1, 0, 9}; -CINTEnvVars envs; -CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -envs.f_gout = &CINTgout1e_int1e_ggnuc; -envs.common_factor *= 0.25; -return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 2); -} -CACHE_SIZE_T int1e_ggnuc_sph(dtype *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { -FINT ng[] = {0, 2, 0, 0, 2, 1, 0, 9}; -CINTEnvVars envs; -CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -envs.f_gout = &CINTgout1e_int1e_ggnuc; -envs.common_factor *= 0.25; -return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 2); -} -CACHE_SIZE_T int1e_ggnuc_spinor(dtype *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { -FINT ng[] = {0, 2, 0, 0, 2, 1, 0, 9}; -CINTEnvVars envs; -CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -envs.f_gout = &CINTgout1e_int1e_ggnuc; -envs.common_factor *= 0.25; -return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 2); -} -ALL_CINT1E(int1e_ggnuc) -ALL_CINT1E_FORTRAN_(int1e_ggnuc) - -void CINTgout1e_int1e_grjxp(dtype *gout, dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { -FINT nf = envs->nf; -FINT ix, iy, iz, n; -dtype *g0 = g; -dtype *g1 = g0 + envs->g_size * 3; -dtype *g2 = g1 + envs->g_size * 3; -dtype *g3 = g2 + envs->g_size * 3; -dtype *g4 = g3 + envs->g_size * 3; -dtype *g5 = g4 + envs->g_size * 3; -dtype *g6 = g5 + envs->g_size * 3; -dtype *g7 = g6 + envs->g_size * 3; -dtype rirj[3], c[3]; -rirj[0] = envs->ri[0] - envs->rj[0]; -rirj[1] = envs->ri[1] - envs->rj[1]; -rirj[2] = envs->ri[2] - envs->rj[2]; -c[0] = 1 * rirj[0]; -c[1] = 1 * rirj[1]; -c[2] = 1 * rirj[2]; -dtype s[27]; -G1E_D_J(g1, g0, envs->i_l+0, envs->j_l+0, 0); -G1E_R_J(g2, g0, envs->i_l+0, envs->j_l+1, 0); -G1E_D_J(g3, g2, envs->i_l+0, envs->j_l+0, 0); -G1E_R0J(g4, g0, envs->i_l+0, envs->j_l+2, 0); -G1E_D_J(g5, g4, envs->i_l+0, envs->j_l+0, 0); -G1E_R_J(g6, g4, envs->i_l+0, envs->j_l+1, 0); -G1E_D_J(g7, g6, envs->i_l+0, envs->j_l+0, 0); -for (n = 0; n < nf; n++) { -ix = idx[0+n*3]; -iy = idx[1+n*3]; -iz = idx[2+n*3]; -s[0] = + g7[ix+0]*g0[iy+0]*g0[iz+0]; -s[1] = + g6[ix+0]*g1[iy+0]*g0[iz+0]; -s[2] = + g6[ix+0]*g0[iy+0]*g1[iz+0]; -s[3] = + g5[ix+0]*g2[iy+0]*g0[iz+0]; -s[4] = + g4[ix+0]*g3[iy+0]*g0[iz+0]; -s[5] = + g4[ix+0]*g2[iy+0]*g1[iz+0]; -s[6] = + g5[ix+0]*g0[iy+0]*g2[iz+0]; -s[7] = + g4[ix+0]*g1[iy+0]*g2[iz+0]; -s[8] = + g4[ix+0]*g0[iy+0]*g3[iz+0]; -s[9] = + g3[ix+0]*g4[iy+0]*g0[iz+0]; -s[10] = + g2[ix+0]*g5[iy+0]*g0[iz+0]; -s[11] = + g2[ix+0]*g4[iy+0]*g1[iz+0]; -s[12] = + g1[ix+0]*g6[iy+0]*g0[iz+0]; -s[13] = + g0[ix+0]*g7[iy+0]*g0[iz+0]; -s[14] = + g0[ix+0]*g6[iy+0]*g1[iz+0]; -s[15] = + g1[ix+0]*g4[iy+0]*g2[iz+0]; -s[16] = + g0[ix+0]*g5[iy+0]*g2[iz+0]; -s[17] = + g0[ix+0]*g4[iy+0]*g3[iz+0]; -s[18] = + g3[ix+0]*g0[iy+0]*g4[iz+0]; -s[19] = + g2[ix+0]*g1[iy+0]*g4[iz+0]; -s[20] = + g2[ix+0]*g0[iy+0]*g5[iz+0]; -s[21] = + g1[ix+0]*g2[iy+0]*g4[iz+0]; -s[22] = + g0[ix+0]*g3[iy+0]*g4[iz+0]; -s[23] = + g0[ix+0]*g2[iy+0]*g5[iz+0]; -s[24] = + g1[ix+0]*g0[iy+0]*g6[iz+0]; -s[25] = + g0[ix+0]*g1[iy+0]*g6[iz+0]; -s[26] = + g0[ix+0]*g0[iy+0]*g7[iz+0]; -if (gout_empty) { -gout[n*9+0] = + c[1]*s[23] - c[2]*s[14] - c[1]*s[25] + c[2]*s[16]; -gout[n*9+1] = + c[1]*s[24] - c[2]*s[15] - c[1]*s[20] + c[2]*s[11]; -gout[n*9+2] = + c[1]*s[19] - c[2]*s[10] - c[1]*s[21] + c[2]*s[12]; -gout[n*9+3] = + c[2]*s[5] - c[0]*s[23] - c[2]*s[7] + c[0]*s[25]; -gout[n*9+4] = + c[2]*s[6] - c[0]*s[24] - c[2]*s[2] + c[0]*s[20]; -gout[n*9+5] = + c[2]*s[1] - c[0]*s[19] - c[2]*s[3] + c[0]*s[21]; -gout[n*9+6] = + c[0]*s[14] - c[1]*s[5] - c[0]*s[16] + c[1]*s[7]; -gout[n*9+7] = + c[0]*s[15] - c[1]*s[6] - c[0]*s[11] + c[1]*s[2]; -gout[n*9+8] = + c[0]*s[10] - c[1]*s[1] - c[0]*s[12] + c[1]*s[3]; -} else { -gout[n*9+0] += + c[1]*s[23] - c[2]*s[14] - c[1]*s[25] + c[2]*s[16]; -gout[n*9+1] += + c[1]*s[24] - c[2]*s[15] - c[1]*s[20] + c[2]*s[11]; -gout[n*9+2] += + c[1]*s[19] - c[2]*s[10] - c[1]*s[21] + c[2]*s[12]; -gout[n*9+3] += + c[2]*s[5] - c[0]*s[23] - c[2]*s[7] + c[0]*s[25]; -gout[n*9+4] += + c[2]*s[6] - c[0]*s[24] - c[2]*s[2] + c[0]*s[20]; -gout[n*9+5] += + c[2]*s[1] - c[0]*s[19] - c[2]*s[3] + c[0]*s[21]; -gout[n*9+6] += + c[0]*s[14] - c[1]*s[5] - c[0]*s[16] + c[1]*s[7]; -gout[n*9+7] += + c[0]*s[15] - c[1]*s[6] - c[0]*s[11] + c[1]*s[2]; -gout[n*9+8] += + c[0]*s[10] - c[1]*s[1] - c[0]*s[12] + c[1]*s[3]; -}}} -void int1e_grjxp_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { -FINT ng[] = {0, 3, 0, 0, 3, 1, 1, 9}; -CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); -} -CACHE_SIZE_T int1e_grjxp_cart(dtype *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { -FINT ng[] = {0, 3, 0, 0, 3, 1, 1, 9}; -CINTEnvVars envs; -CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -envs.f_gout = &CINTgout1e_int1e_grjxp; -envs.common_factor *= 0.5; -return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 0); -} -CACHE_SIZE_T int1e_grjxp_sph(dtype *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { -FINT ng[] = {0, 3, 0, 0, 3, 1, 1, 9}; -CINTEnvVars envs; -CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -envs.f_gout = &CINTgout1e_int1e_grjxp; -envs.common_factor *= 0.5; -return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 0); -} -CACHE_SIZE_T int1e_grjxp_spinor(dtype *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { -FINT ng[] = {0, 3, 0, 0, 3, 1, 1, 9}; -CINTEnvVars envs; -CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -envs.f_gout = &CINTgout1e_int1e_grjxp; -envs.common_factor *= 0.5; -return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 0); -} -ALL_CINT1E(int1e_grjxp) -ALL_CINT1E_FORTRAN_(int1e_grjxp) - -void CINTgout1e_int1e_rinv(dtype *gout, dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { -FINT nf = envs->nf; -FINT nrys_roots = envs->nrys_roots; -FINT ix, iy, iz, n, i; -dtype *g0 = g; -dtype s[1]; -for (n = 0; n < nf; n++) { -ix = idx[0+n*3]; -iy = idx[1+n*3]; -iz = idx[2+n*3]; -for (i = 0; i < 1; i++) { s[i] = 0; } -for (i = 0; i < nrys_roots; i++) { -s[0] += g0[ix+i] * g0[iy+i] * g0[iz+i]; -} -if (gout_empty) { -gout[n*1+0] = + s[0]; -} else { -gout[n*1+0] += + s[0]; -}}} -void int1e_rinv_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { -FINT ng[] = {0, 0, 0, 0, 0, 1, 0, 1}; -CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); -} -CACHE_SIZE_T int1e_rinv_cart(dtype *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { -FINT ng[] = {0, 0, 0, 0, 0, 1, 0, 1}; -CINTEnvVars envs; -CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -envs.f_gout = &CINTgout1e_int1e_rinv; -return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 1); -} -CACHE_SIZE_T int1e_rinv_sph(dtype *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { -FINT ng[] = {0, 0, 0, 0, 0, 1, 0, 1}; -CINTEnvVars envs; -CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -envs.f_gout = &CINTgout1e_int1e_rinv; -return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 1); -} -CACHE_SIZE_T int1e_rinv_spinor(dtype *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { -FINT ng[] = {0, 0, 0, 0, 0, 1, 0, 1}; -CINTEnvVars envs; -CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -envs.f_gout = &CINTgout1e_int1e_rinv; -return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 1); -} -ALL_CINT1E(int1e_rinv) -ALL_CINT1E_FORTRAN_(int1e_rinv) - -void CINTgout1e_int1e_drinv(dtype *gout, dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { -FINT nf = envs->nf; -FINT nrys_roots = envs->nrys_roots; -FINT ix, iy, iz, n, i; -dtype *g0 = g; -dtype *g1 = g0 + envs->g_size * 3; -dtype *g2 = g1 + envs->g_size * 3; -G2E_D_J(g1, g0, envs->i_l+0, envs->j_l+0, 0, 0); -G2E_D_I(g2, g0, envs->i_l+0, envs->j_l+0, 0, 0); -for (ix = 0; ix < envs->g_size * 3; ix++) {g1[ix] += g2[ix];} -dtype s[3]; -for (n = 0; n < nf; n++) { -ix = idx[0+n*3]; -iy = idx[1+n*3]; -iz = idx[2+n*3]; -for (i = 0; i < 3; i++) { s[i] = 0; } -for (i = 0; i < nrys_roots; i++) { -s[0] += g1[ix+i] * g0[iy+i] * g0[iz+i]; -s[1] += g0[ix+i] * g1[iy+i] * g0[iz+i]; -s[2] += g0[ix+i] * g0[iy+i] * g1[iz+i]; -} -if (gout_empty) { -gout[n*3+0] = + s[0]; -gout[n*3+1] = + s[1]; -gout[n*3+2] = + s[2]; -} else { -gout[n*3+0] += + s[0]; -gout[n*3+1] += + s[1]; -gout[n*3+2] += + s[2]; -}}} -void int1e_drinv_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { -FINT ng[] = {1, 1, 0, 0, 1, 1, 0, 3}; -CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); -} -CACHE_SIZE_T int1e_drinv_cart(dtype *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { -FINT ng[] = {1, 1, 0, 0, 1, 1, 0, 3}; -CINTEnvVars envs; -CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -envs.f_gout = &CINTgout1e_int1e_drinv; -return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 1); -} -CACHE_SIZE_T int1e_drinv_sph(dtype *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { -FINT ng[] = {1, 1, 0, 0, 1, 1, 0, 3}; -CINTEnvVars envs; -CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -envs.f_gout = &CINTgout1e_int1e_drinv; -return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 1); -} -CACHE_SIZE_T int1e_drinv_spinor(dtype *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { -FINT ng[] = {1, 1, 0, 0, 1, 1, 0, 3}; -CINTEnvVars envs; -CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -envs.f_gout = &CINTgout1e_int1e_drinv; -return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 1); -} -ALL_CINT1E(int1e_drinv) -ALL_CINT1E_FORTRAN_(int1e_drinv) - - - - -#include -//#include - - -*/void CINTgout1e_int1e_ipovlp(dtype *gout, dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { -FINT nf = envs->nf; -FINT ix, iy, iz, n; -dtype *g0 = g; -dtype *g1 = g0 + envs->g_size * 3; -dtype s[3]; -G1E_D_I(g1, g0, envs->i_l+0, envs->j_l, 0); -for (n = 0; n < nf; n++) { -ix = idx[0+n*3]; -iy = idx[1+n*3]; -iz = idx[2+n*3]; -s[0] = + g1[ix+0]*g0[iy+0]*g0[iz+0]; -s[1] = + g0[ix+0]*g1[iy+0]*g0[iz+0]; -s[2] = + g0[ix+0]*g0[iy+0]*g1[iz+0]; -if (gout_empty) { -gout[n*3+0] = + s[0]; -gout[n*3+1] = + s[1]; -gout[n*3+2] = + s[2]; -} else { -gout[n*3+0] += + s[0]; -gout[n*3+1] += + s[1]; -gout[n*3+2] += + s[2]; -}}} -/*void int1e_ipovlp_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { -FINT ng[] = {1, 0, 0, 0, 1, 1, 1, 3}; -CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); -} -CACHE_SIZE_T int1e_ipovlp_cart(dtype *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { -FINT ng[] = {1, 0, 0, 0, 1, 1, 1, 3}; -CINTEnvVars envs; -CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -envs.f_gout = &CINTgout1e_int1e_ipovlp; -return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 0); -} -*/ -CACHE_SIZE_T int1e_ipovlp_sph(dtype *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { - - WHICH_INTEGRAL = INT1E_OVLP_IP; -FINT ng[] = {1, 0, 0, 0, 1, 1, 1, 3}; -CINTEnvVars envs; -CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -#ifdef __cplusplus -envs.f_gout = (void (*)(...))&CINTgout1e_int1e_ipovlp; -#else -envs.f_gout = &CINTgout1e_int1e_ipovlp; -#endif -return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 0); -} /* -CACHE_SIZE_T int1e_ipovlp_spinor(dtype *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { -FINT ng[] = {1, 0, 0, 0, 1, 1, 1, 3}; -CINTEnvVars envs; -CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -envs.f_gout = &CINTgout1e_int1e_ipovlp; -return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 0); -} -ALL_CINT1E(int1e_ipovlp) -ALL_CINT1E_FORTRAN_(int1e_ipovlp) - -void CINTgout1e_int1e_ovlpip(dtype *gout, dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { -FINT nf = envs->nf; -FINT ix, iy, iz, n; -dtype *g0 = g; -dtype *g1 = g0 + envs->g_size * 3; -dtype s[3]; -G1E_D_J(g1, g0, envs->i_l+0, envs->j_l+0, 0); -for (n = 0; n < nf; n++) { -ix = idx[0+n*3]; -iy = idx[1+n*3]; -iz = idx[2+n*3]; -s[0] = + g1[ix+0]*g0[iy+0]*g0[iz+0]; -s[1] = + g0[ix+0]*g1[iy+0]*g0[iz+0]; -s[2] = + g0[ix+0]*g0[iy+0]*g1[iz+0]; -if (gout_empty) { -gout[n*3+0] = + s[0]; -gout[n*3+1] = + s[1]; -gout[n*3+2] = + s[2]; -} else { -gout[n*3+0] += + s[0]; -gout[n*3+1] += + s[1]; -gout[n*3+2] += + s[2]; -}}} -void int1e_ovlpip_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { -FINT ng[] = {0, 1, 0, 0, 1, 1, 1, 3}; -CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); -} -CACHE_SIZE_T int1e_ovlpip_cart(dtype *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { -FINT ng[] = {0, 1, 0, 0, 1, 1, 1, 3}; -CINTEnvVars envs; -CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -envs.f_gout = &CINTgout1e_int1e_ovlpip; -return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 0); -} -CACHE_SIZE_T int1e_ovlpip_sph(dtype *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { -FINT ng[] = {0, 1, 0, 0, 1, 1, 1, 3}; -CINTEnvVars envs; -CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -envs.f_gout = &CINTgout1e_int1e_ovlpip; -return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 0); -} -CACHE_SIZE_T int1e_ovlpip_spinor(dtype *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { -FINT ng[] = {0, 1, 0, 0, 1, 1, 1, 3}; -CINTEnvVars envs; -CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -envs.f_gout = &CINTgout1e_int1e_ovlpip; -return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 0); -} -ALL_CINT1E(int1e_ovlpip) -ALL_CINT1E_FORTRAN_(int1e_ovlpip) - -*/ -void CINTgout1e_int1e_ipkin(dtype *gout, dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { -FINT nf = envs->nf; -FINT ix, iy, iz, n; -dtype *g0 = g; -dtype *g1 = g0 + envs->g_size * 3; -dtype *g2 = g1 + envs->g_size * 3; -dtype *g3 = g2 + envs->g_size * 3; -dtype *g4 = g3 + envs->g_size * 3; -dtype *g5 = g4 + envs->g_size * 3; -dtype *g6 = g5 + envs->g_size * 3; -dtype *g7 = g6 + envs->g_size * 3; -dtype s[27]; -G1E_D_J(g1, g0, envs->i_l+1, envs->j_l+0, 0); -G1E_D_J(g2, g0, envs->i_l+1, envs->j_l+1, 0); -G1E_D_J(g3, g2, envs->i_l+1, envs->j_l+0, 0); -G1E_D_I(g4, g0, envs->i_l+0, envs->j_l, 0); -G1E_D_I(g5, g1, envs->i_l+0, envs->j_l, 0); -G1E_D_I(g6, g2, envs->i_l+0, envs->j_l, 0); -G1E_D_I(g7, g3, envs->i_l+0, envs->j_l, 0); -for (n = 0; n < nf; n++) { -ix = idx[0+n*3]; -iy = idx[1+n*3]; -iz = idx[2+n*3]; -s[0] = + g7[ix+0]*g0[iy+0]*g0[iz+0]; -s[1] = + g6[ix+0]*g1[iy+0]*g0[iz+0]; -s[2] = + g6[ix+0]*g0[iy+0]*g1[iz+0]; -s[3] = + g5[ix+0]*g2[iy+0]*g0[iz+0]; -s[4] = + g4[ix+0]*g3[iy+0]*g0[iz+0]; -s[5] = + g4[ix+0]*g2[iy+0]*g1[iz+0]; -s[6] = + g5[ix+0]*g0[iy+0]*g2[iz+0]; -s[7] = + g4[ix+0]*g1[iy+0]*g2[iz+0]; -s[8] = + g4[ix+0]*g0[iy+0]*g3[iz+0]; -s[9] = + g3[ix+0]*g4[iy+0]*g0[iz+0]; -s[10] = + g2[ix+0]*g5[iy+0]*g0[iz+0]; -s[11] = + g2[ix+0]*g4[iy+0]*g1[iz+0]; -s[12] = + g1[ix+0]*g6[iy+0]*g0[iz+0]; -s[13] = + g0[ix+0]*g7[iy+0]*g0[iz+0]; -s[14] = + g0[ix+0]*g6[iy+0]*g1[iz+0]; -s[15] = + g1[ix+0]*g4[iy+0]*g2[iz+0]; -s[16] = + g0[ix+0]*g5[iy+0]*g2[iz+0]; -s[17] = + g0[ix+0]*g4[iy+0]*g3[iz+0]; -s[18] = + g3[ix+0]*g0[iy+0]*g4[iz+0]; -s[19] = + g2[ix+0]*g1[iy+0]*g4[iz+0]; -s[20] = + g2[ix+0]*g0[iy+0]*g5[iz+0]; -s[21] = + g1[ix+0]*g2[iy+0]*g4[iz+0]; -s[22] = + g0[ix+0]*g3[iy+0]*g4[iz+0]; -s[23] = + g0[ix+0]*g2[iy+0]*g5[iz+0]; -s[24] = + g1[ix+0]*g0[iy+0]*g6[iz+0]; -s[25] = + g0[ix+0]*g1[iy+0]*g6[iz+0]; -s[26] = + g0[ix+0]*g0[iy+0]*g7[iz+0]; -if (gout_empty) { -gout[n*3+0] = - s[0] - s[4] - s[8]; -gout[n*3+1] = - s[9] - s[13] - s[17]; -gout[n*3+2] = - s[18] - s[22] - s[26]; -} else { -gout[n*3+0] += - s[0] - s[4] - s[8]; -gout[n*3+1] += - s[9] - s[13] - s[17]; -gout[n*3+2] += - s[18] - s[22] - s[26]; -}}} -/* -void int1e_ipkin_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { -FINT ng[] = {1, 2, 0, 0, 3, 1, 1, 3}; -CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); -} -CACHE_SIZE_T int1e_ipkin_cart(dtype *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { -FINT ng[] = {1, 2, 0, 0, 3, 1, 1, 3}; -CINTEnvVars envs; -CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -envs.f_gout = &CINTgout1e_int1e_ipkin; -envs.common_factor *= 0.5; -return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 0); -} -*/ -CACHE_SIZE_T int1e_ipkin_sph(dtype *out, FINT *dims, FINT *shls, - FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { - WHICH_INTEGRAL = INT1E_KIN_IP; - FINT ng[] = {1, 2, 0, 0, 3, 1, 1, 3}; - CINTEnvVars envs; - CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); - - #ifdef __cplusplus - envs.f_gout = (void (*)(...))&CINTgout1e_int1e_ipkin; - #else - envs.f_gout = &CINTgout1e_int1e_ipkin; - #endif - envs.common_factor *= 0.5; - return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 0); -} /* -CACHE_SIZE_T int1e_ipkin_spinor(dtype *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { -FINT ng[] = {1, 2, 0, 0, 3, 1, 1, 3}; -CINTEnvVars envs; -CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -envs.f_gout = &CINTgout1e_int1e_ipkin; -envs.common_factor *= 0.5; -return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 0); -} -ALL_CINT1E(int1e_ipkin) -ALL_CINT1E_FORTRAN_(int1e_ipkin) - -void CINTgout1e_int1e_kinip(dtype *gout, dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { -FINT nf = envs->nf; -FINT ix, iy, iz, n; -dtype *g0 = g; -dtype *g1 = g0 + envs->g_size * 3; -dtype *g2 = g1 + envs->g_size * 3; -dtype *g3 = g2 + envs->g_size * 3; -dtype *g4 = g3 + envs->g_size * 3; -dtype *g5 = g4 + envs->g_size * 3; -dtype *g6 = g5 + envs->g_size * 3; -dtype *g7 = g6 + envs->g_size * 3; -dtype s[27]; -G1E_D_J(g1, g0, envs->i_l+0, envs->j_l+0, 0); -G1E_D_J(g2, g0, envs->i_l+0, envs->j_l+1, 0); -G1E_D_J(g3, g2, envs->i_l+0, envs->j_l+0, 0); -G1E_D_J(g4, g0, envs->i_l+0, envs->j_l+2, 0); -G1E_D_J(g5, g4, envs->i_l+0, envs->j_l+0, 0); -G1E_D_J(g6, g4, envs->i_l+0, envs->j_l+1, 0); -G1E_D_J(g7, g6, envs->i_l+0, envs->j_l+0, 0); -for (n = 0; n < nf; n++) { -ix = idx[0+n*3]; -iy = idx[1+n*3]; -iz = idx[2+n*3]; -s[0] = + g7[ix+0]*g0[iy+0]*g0[iz+0]; -s[1] = + g6[ix+0]*g1[iy+0]*g0[iz+0]; -s[2] = + g6[ix+0]*g0[iy+0]*g1[iz+0]; -s[3] = + g5[ix+0]*g2[iy+0]*g0[iz+0]; -s[4] = + g4[ix+0]*g3[iy+0]*g0[iz+0]; -s[5] = + g4[ix+0]*g2[iy+0]*g1[iz+0]; -s[6] = + g5[ix+0]*g0[iy+0]*g2[iz+0]; -s[7] = + g4[ix+0]*g1[iy+0]*g2[iz+0]; -s[8] = + g4[ix+0]*g0[iy+0]*g3[iz+0]; -s[9] = + g3[ix+0]*g4[iy+0]*g0[iz+0]; -s[10] = + g2[ix+0]*g5[iy+0]*g0[iz+0]; -s[11] = + g2[ix+0]*g4[iy+0]*g1[iz+0]; -s[12] = + g1[ix+0]*g6[iy+0]*g0[iz+0]; -s[13] = + g0[ix+0]*g7[iy+0]*g0[iz+0]; -s[14] = + g0[ix+0]*g6[iy+0]*g1[iz+0]; -s[15] = + g1[ix+0]*g4[iy+0]*g2[iz+0]; -s[16] = + g0[ix+0]*g5[iy+0]*g2[iz+0]; -s[17] = + g0[ix+0]*g4[iy+0]*g3[iz+0]; -s[18] = + g3[ix+0]*g0[iy+0]*g4[iz+0]; -s[19] = + g2[ix+0]*g1[iy+0]*g4[iz+0]; -s[20] = + g2[ix+0]*g0[iy+0]*g5[iz+0]; -s[21] = + g1[ix+0]*g2[iy+0]*g4[iz+0]; -s[22] = + g0[ix+0]*g3[iy+0]*g4[iz+0]; -s[23] = + g0[ix+0]*g2[iy+0]*g5[iz+0]; -s[24] = + g1[ix+0]*g0[iy+0]*g6[iz+0]; -s[25] = + g0[ix+0]*g1[iy+0]*g6[iz+0]; -s[26] = + g0[ix+0]*g0[iy+0]*g7[iz+0]; -if (gout_empty) { -gout[n*3+0] = - s[0] - s[12] - s[24]; -gout[n*3+1] = - s[1] - s[13] - s[25]; -gout[n*3+2] = - s[2] - s[14] - s[26]; -} else { -gout[n*3+0] += - s[0] - s[12] - s[24]; -gout[n*3+1] += - s[1] - s[13] - s[25]; -gout[n*3+2] += - s[2] - s[14] - s[26]; -}}} -void int1e_kinip_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { -FINT ng[] = {0, 3, 0, 0, 3, 1, 1, 3}; -CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); -} -CACHE_SIZE_T int1e_kinip_cart(dtype *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { -FINT ng[] = {0, 3, 0, 0, 3, 1, 1, 3}; -CINTEnvVars envs; -CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -envs.f_gout = &CINTgout1e_int1e_kinip; -envs.common_factor *= 0.5; -return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 0); -} -CACHE_SIZE_T int1e_kinip_sph(dtype *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { -FINT ng[] = {0, 3, 0, 0, 3, 1, 1, 3}; -CINTEnvVars envs; -CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -envs.f_gout = &CINTgout1e_int1e_kinip; -envs.common_factor *= 0.5; -return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 0); -} -CACHE_SIZE_T int1e_kinip_spinor(dtype *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { -FINT ng[] = {0, 3, 0, 0, 3, 1, 1, 3}; -CINTEnvVars envs; -CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -envs.f_gout = &CINTgout1e_int1e_kinip; -envs.common_factor *= 0.5; -return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 0); -} -ALL_CINT1E(int1e_kinip) -ALL_CINT1E_FORTRAN_(int1e_kinip) - -*/void CINTgout1e_int1e_ipnuc(dtype *gout, dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { -FINT nf = envs->nf; -FINT nrys_roots = envs->nrys_roots; -FINT ix, iy, iz, n, i; -dtype *g0 = g; -dtype *g1 = g0 + envs->g_size * 3; -G2E_D_I(g1, g0, envs->i_l+0, envs->j_l, 0, 0); -dtype s[3]; -for (n = 0; n < nf; n++) { -ix = idx[0+n*3]; -iy = idx[1+n*3]; -iz = idx[2+n*3]; -for (i = 0; i < 3; i++) { s[i] = 0; } -for (i = 0; i < nrys_roots; i++) { -s[0] += g1[ix+i] * g0[iy+i] * g0[iz+i]; -s[1] += g0[ix+i] * g1[iy+i] * g0[iz+i]; -s[2] += g0[ix+i] * g0[iy+i] * g1[iz+i]; -} -if (gout_empty) { -gout[n*3+0] = + s[0]; -gout[n*3+1] = + s[1]; -gout[n*3+2] = + s[2]; -} else { -gout[n*3+0] += + s[0]; -gout[n*3+1] += + s[1]; -gout[n*3+2] += + s[2]; -}}}/* -void int1e_ipnuc_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { -FINT ng[] = {1, 0, 0, 0, 1, 1, 0, 3}; -CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); -} -CACHE_SIZE_T int1e_ipnuc_cart(dtype *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { -FINT ng[] = {1, 0, 0, 0, 1, 1, 0, 3}; -CINTEnvVars envs; -CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -envs.f_gout = &CINTgout1e_int1e_ipnuc; -return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 2); -} -*/ -CACHE_SIZE_T int1e_ipnuc_sph(dtype *out, FINT *dims, FINT *shls, - FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { - - //printf("int1e_ipnuc_sph\n"); - - //int ish= shls[0]; - //int jsh = shls[1]; - //printf("ish,jsh %d %d", ish, jsh); - //FINT i_prim = bas(NPRIM_OF, ish); - //FINT j_prim = bas(NPRIM_OF, jsh); - //printf("i_primt/j_prim, %d %d\n", i_prim, j_prim); - - WHICH_INTEGRAL = INT1E_NUC_IP; - FINT ng[] = {1, 0, 0, 0, 1, 1, 0, 3}; - CINTEnvVars envs; - CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); - return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 2); -}/* -CACHE_SIZE_T int1e_ipnuc_spinor(dtype *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { -FINT ng[] = {1, 0, 0, 0, 1, 1, 0, 3}; -CINTEnvVars envs; -CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -envs.f_gout = &CINTgout1e_int1e_ipnuc; -return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 2); -} -ALL_CINT1E(int1e_ipnuc) -ALL_CINT1E_FORTRAN_(int1e_ipnuc) - -*/void CINTgout1e_int1e_iprinv(dtype *gout, dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { -FINT nf = envs->nf; -FINT nrys_roots = envs->nrys_roots; -FINT ix, iy, iz, n, i; -dtype *g0 = g; -dtype *g1 = g0 + envs->g_size * 3; -G2E_D_I(g1, g0, envs->i_l+0, envs->j_l, 0, 0); -dtype s[3]; -for (n = 0; n < nf; n++) { -ix = idx[0+n*3]; -iy = idx[1+n*3]; -iz = idx[2+n*3]; -for (i = 0; i < 3; i++) { s[i] = 0; } -for (i = 0; i < nrys_roots; i++) { -s[0] += g1[ix+i] * g0[iy+i] * g0[iz+i]; -s[1] += g0[ix+i] * g1[iy+i] * g0[iz+i]; -s[2] += g0[ix+i] * g0[iy+i] * g1[iz+i]; -} -if (gout_empty) { -gout[n*3+0] = + s[0]; -gout[n*3+1] = + s[1]; -gout[n*3+2] = + s[2]; -} else { -gout[n*3+0] += + s[0]; -gout[n*3+1] += + s[1]; -gout[n*3+2] += + s[2]; -}}}/* -void int1e_iprinv_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { -FINT ng[] = {1, 0, 0, 0, 1, 1, 0, 3}; -CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); -} -CACHE_SIZE_T int1e_iprinv_cart(dtype *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { -FINT ng[] = {1, 0, 0, 0, 1, 1, 0, 3}; -CINTEnvVars envs; -CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -envs.f_gout = &CINTgout1e_int1e_iprinv; -return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 1); -} -*/CACHE_SIZE_T int1e_iprinv_sph(dtype *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { -FINT ng[] = {1, 0, 0, 0, 1, 1, 0, 3}; -CINTEnvVars envs; -CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -#ifdef __cplusplus -envs.f_gout = (void (*)(...))&CINTgout1e_int1e_iprinv; -#else -envs.f_gout = &CINTgout1e_int1e_iprinv; -#endif -return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 1); -}/* -CACHE_SIZE_T int1e_iprinv_spinor(dtype *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { -FINT ng[] = {1, 0, 0, 0, 1, 1, 0, 3}; -CINTEnvVars envs; -CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -envs.f_gout = &CINTgout1e_int1e_iprinv; -return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 1); -} -ALL_CINT1E(int1e_iprinv) -ALL_CINT1E_FORTRAN_(int1e_iprinv) - -void CINTgout1e_int1e_ipspnucsp(dtype *gout, dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { -FINT nf = envs->nf; -FINT nrys_roots = envs->nrys_roots; -FINT ix, iy, iz, n, i; -dtype *g0 = g; -dtype *g1 = g0 + envs->g_size * 3; -dtype *g2 = g1 + envs->g_size * 3; -dtype *g3 = g2 + envs->g_size * 3; -dtype *g4 = g3 + envs->g_size * 3; -dtype *g5 = g4 + envs->g_size * 3; -dtype *g6 = g5 + envs->g_size * 3; -dtype *g7 = g6 + envs->g_size * 3; -G2E_D_J(g1, g0, envs->i_l+2, envs->j_l+0, 0, 0); -G2E_D_I(g2, g0, envs->i_l+1, envs->j_l, 0, 0); -G2E_D_I(g3, g1, envs->i_l+1, envs->j_l, 0, 0); -G2E_D_I(g4, g0, envs->i_l+0, envs->j_l, 0, 0); -G2E_D_I(g5, g1, envs->i_l+0, envs->j_l, 0, 0); -G2E_D_I(g6, g2, envs->i_l+0, envs->j_l, 0, 0); -G2E_D_I(g7, g3, envs->i_l+0, envs->j_l, 0, 0); -dtype s[27]; -for (n = 0; n < nf; n++) { -ix = idx[0+n*3]; -iy = idx[1+n*3]; -iz = idx[2+n*3]; -for (i = 0; i < 27; i++) { s[i] = 0; } -for (i = 0; i < nrys_roots; i++) { -s[0] += g7[ix+i] * g0[iy+i] * g0[iz+i]; -s[1] += g6[ix+i] * g1[iy+i] * g0[iz+i]; -s[2] += g6[ix+i] * g0[iy+i] * g1[iz+i]; -s[3] += g5[ix+i] * g2[iy+i] * g0[iz+i]; -s[4] += g4[ix+i] * g3[iy+i] * g0[iz+i]; -s[5] += g4[ix+i] * g2[iy+i] * g1[iz+i]; -s[6] += g5[ix+i] * g0[iy+i] * g2[iz+i]; -s[7] += g4[ix+i] * g1[iy+i] * g2[iz+i]; -s[8] += g4[ix+i] * g0[iy+i] * g3[iz+i]; -s[9] += g3[ix+i] * g4[iy+i] * g0[iz+i]; -s[10] += g2[ix+i] * g5[iy+i] * g0[iz+i]; -s[11] += g2[ix+i] * g4[iy+i] * g1[iz+i]; -s[12] += g1[ix+i] * g6[iy+i] * g0[iz+i]; -s[13] += g0[ix+i] * g7[iy+i] * g0[iz+i]; -s[14] += g0[ix+i] * g6[iy+i] * g1[iz+i]; -s[15] += g1[ix+i] * g4[iy+i] * g2[iz+i]; -s[16] += g0[ix+i] * g5[iy+i] * g2[iz+i]; -s[17] += g0[ix+i] * g4[iy+i] * g3[iz+i]; -s[18] += g3[ix+i] * g0[iy+i] * g4[iz+i]; -s[19] += g2[ix+i] * g1[iy+i] * g4[iz+i]; -s[20] += g2[ix+i] * g0[iy+i] * g5[iz+i]; -s[21] += g1[ix+i] * g2[iy+i] * g4[iz+i]; -s[22] += g0[ix+i] * g3[iy+i] * g4[iz+i]; -s[23] += g0[ix+i] * g2[iy+i] * g5[iz+i]; -s[24] += g1[ix+i] * g0[iy+i] * g6[iz+i]; -s[25] += g0[ix+i] * g1[iy+i] * g6[iz+i]; -s[26] += g0[ix+i] * g0[iy+i] * g7[iz+i]; -} -if (gout_empty) { -gout[n*12+0] = + s[11] - s[19]; -gout[n*12+1] = + s[18] - s[2]; -gout[n*12+2] = + s[1] - s[9]; -gout[n*12+3] = + s[0] + s[10] + s[20]; -gout[n*12+4] = + s[14] - s[22]; -gout[n*12+5] = + s[21] - s[5]; -gout[n*12+6] = + s[4] - s[12]; -gout[n*12+7] = + s[3] + s[13] + s[23]; -gout[n*12+8] = + s[17] - s[25]; -gout[n*12+9] = + s[24] - s[8]; -gout[n*12+10] = + s[7] - s[15]; -gout[n*12+11] = + s[6] + s[16] + s[26]; -} else { -gout[n*12+0] += + s[11] - s[19]; -gout[n*12+1] += + s[18] - s[2]; -gout[n*12+2] += + s[1] - s[9]; -gout[n*12+3] += + s[0] + s[10] + s[20]; -gout[n*12+4] += + s[14] - s[22]; -gout[n*12+5] += + s[21] - s[5]; -gout[n*12+6] += + s[4] - s[12]; -gout[n*12+7] += + s[3] + s[13] + s[23]; -gout[n*12+8] += + s[17] - s[25]; -gout[n*12+9] += + s[24] - s[8]; -gout[n*12+10] += + s[7] - s[15]; -gout[n*12+11] += + s[6] + s[16] + s[26]; -}}} -void int1e_ipspnucsp_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { -FINT ng[] = {2, 1, 0, 0, 3, 4, 0, 3}; -CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); -} -CACHE_SIZE_T int1e_ipspnucsp_cart(dtype *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { -FINT ng[] = {2, 1, 0, 0, 3, 4, 0, 3}; -CINTEnvVars envs; -CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -envs.f_gout = &CINTgout1e_int1e_ipspnucsp; -return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 2); -} -CACHE_SIZE_T int1e_ipspnucsp_sph(dtype *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { -FINT ng[] = {2, 1, 0, 0, 3, 4, 0, 3}; -CINTEnvVars envs; -CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -envs.f_gout = &CINTgout1e_int1e_ipspnucsp; -return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 2); -} -CACHE_SIZE_T int1e_ipspnucsp_spinor(dtype *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { -FINT ng[] = {2, 1, 0, 0, 3, 4, 0, 3}; -CINTEnvVars envs; -CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -envs.f_gout = &CINTgout1e_int1e_ipspnucsp; -return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_si_1e, 2); -} -ALL_CINT1E(int1e_ipspnucsp) -ALL_CINT1E_FORTRAN_(int1e_ipspnucsp) - -void CINTgout1e_int1e_ipsprinvsp(dtype *gout, dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { -FINT nf = envs->nf; -FINT nrys_roots = envs->nrys_roots; -FINT ix, iy, iz, n, i; -dtype *g0 = g; -dtype *g1 = g0 + envs->g_size * 3; -dtype *g2 = g1 + envs->g_size * 3; -dtype *g3 = g2 + envs->g_size * 3; -dtype *g4 = g3 + envs->g_size * 3; -dtype *g5 = g4 + envs->g_size * 3; -dtype *g6 = g5 + envs->g_size * 3; -dtype *g7 = g6 + envs->g_size * 3; -G2E_D_J(g1, g0, envs->i_l+2, envs->j_l+0, 0, 0); -G2E_D_I(g2, g0, envs->i_l+1, envs->j_l, 0, 0); -G2E_D_I(g3, g1, envs->i_l+1, envs->j_l, 0, 0); -G2E_D_I(g4, g0, envs->i_l+0, envs->j_l, 0, 0); -G2E_D_I(g5, g1, envs->i_l+0, envs->j_l, 0, 0); -G2E_D_I(g6, g2, envs->i_l+0, envs->j_l, 0, 0); -G2E_D_I(g7, g3, envs->i_l+0, envs->j_l, 0, 0); -dtype s[27]; -for (n = 0; n < nf; n++) { -ix = idx[0+n*3]; -iy = idx[1+n*3]; -iz = idx[2+n*3]; -for (i = 0; i < 27; i++) { s[i] = 0; } -for (i = 0; i < nrys_roots; i++) { -s[0] += g7[ix+i] * g0[iy+i] * g0[iz+i]; -s[1] += g6[ix+i] * g1[iy+i] * g0[iz+i]; -s[2] += g6[ix+i] * g0[iy+i] * g1[iz+i]; -s[3] += g5[ix+i] * g2[iy+i] * g0[iz+i]; -s[4] += g4[ix+i] * g3[iy+i] * g0[iz+i]; -s[5] += g4[ix+i] * g2[iy+i] * g1[iz+i]; -s[6] += g5[ix+i] * g0[iy+i] * g2[iz+i]; -s[7] += g4[ix+i] * g1[iy+i] * g2[iz+i]; -s[8] += g4[ix+i] * g0[iy+i] * g3[iz+i]; -s[9] += g3[ix+i] * g4[iy+i] * g0[iz+i]; -s[10] += g2[ix+i] * g5[iy+i] * g0[iz+i]; -s[11] += g2[ix+i] * g4[iy+i] * g1[iz+i]; -s[12] += g1[ix+i] * g6[iy+i] * g0[iz+i]; -s[13] += g0[ix+i] * g7[iy+i] * g0[iz+i]; -s[14] += g0[ix+i] * g6[iy+i] * g1[iz+i]; -s[15] += g1[ix+i] * g4[iy+i] * g2[iz+i]; -s[16] += g0[ix+i] * g5[iy+i] * g2[iz+i]; -s[17] += g0[ix+i] * g4[iy+i] * g3[iz+i]; -s[18] += g3[ix+i] * g0[iy+i] * g4[iz+i]; -s[19] += g2[ix+i] * g1[iy+i] * g4[iz+i]; -s[20] += g2[ix+i] * g0[iy+i] * g5[iz+i]; -s[21] += g1[ix+i] * g2[iy+i] * g4[iz+i]; -s[22] += g0[ix+i] * g3[iy+i] * g4[iz+i]; -s[23] += g0[ix+i] * g2[iy+i] * g5[iz+i]; -s[24] += g1[ix+i] * g0[iy+i] * g6[iz+i]; -s[25] += g0[ix+i] * g1[iy+i] * g6[iz+i]; -s[26] += g0[ix+i] * g0[iy+i] * g7[iz+i]; -} -if (gout_empty) { -gout[n*12+0] = + s[11] - s[19]; -gout[n*12+1] = + s[18] - s[2]; -gout[n*12+2] = + s[1] - s[9]; -gout[n*12+3] = + s[0] + s[10] + s[20]; -gout[n*12+4] = + s[14] - s[22]; -gout[n*12+5] = + s[21] - s[5]; -gout[n*12+6] = + s[4] - s[12]; -gout[n*12+7] = + s[3] + s[13] + s[23]; -gout[n*12+8] = + s[17] - s[25]; -gout[n*12+9] = + s[24] - s[8]; -gout[n*12+10] = + s[7] - s[15]; -gout[n*12+11] = + s[6] + s[16] + s[26]; -} else { -gout[n*12+0] += + s[11] - s[19]; -gout[n*12+1] += + s[18] - s[2]; -gout[n*12+2] += + s[1] - s[9]; -gout[n*12+3] += + s[0] + s[10] + s[20]; -gout[n*12+4] += + s[14] - s[22]; -gout[n*12+5] += + s[21] - s[5]; -gout[n*12+6] += + s[4] - s[12]; -gout[n*12+7] += + s[3] + s[13] + s[23]; -gout[n*12+8] += + s[17] - s[25]; -gout[n*12+9] += + s[24] - s[8]; -gout[n*12+10] += + s[7] - s[15]; -gout[n*12+11] += + s[6] + s[16] + s[26]; -}}} -void int1e_ipsprinvsp_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { -FINT ng[] = {2, 1, 0, 0, 3, 4, 0, 3}; -CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); -} -CACHE_SIZE_T int1e_ipsprinvsp_cart(dtype *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { -FINT ng[] = {2, 1, 0, 0, 3, 4, 0, 3}; -CINTEnvVars envs; -CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -envs.f_gout = &CINTgout1e_int1e_ipsprinvsp; -return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 1); -} -CACHE_SIZE_T int1e_ipsprinvsp_sph(dtype *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { -FINT ng[] = {2, 1, 0, 0, 3, 4, 0, 3}; -CINTEnvVars envs; -CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -envs.f_gout = &CINTgout1e_int1e_ipsprinvsp; -return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 1); -} -CACHE_SIZE_T int1e_ipsprinvsp_spinor(dtype *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { -FINT ng[] = {2, 1, 0, 0, 3, 4, 0, 3}; -CINTEnvVars envs; -CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -envs.f_gout = &CINTgout1e_int1e_ipsprinvsp; -return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_si_1e, 1); -} -ALL_CINT1E(int1e_ipsprinvsp) -ALL_CINT1E_FORTRAN_(int1e_ipsprinvsp) - -void CINTgout1e_int1e_ippnucp(dtype *gout, dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { -FINT nf = envs->nf; -FINT nrys_roots = envs->nrys_roots; -FINT ix, iy, iz, n, i; -dtype *g0 = g; -dtype *g1 = g0 + envs->g_size * 3; -dtype *g2 = g1 + envs->g_size * 3; -dtype *g3 = g2 + envs->g_size * 3; -dtype *g4 = g3 + envs->g_size * 3; -dtype *g5 = g4 + envs->g_size * 3; -dtype *g6 = g5 + envs->g_size * 3; -dtype *g7 = g6 + envs->g_size * 3; -G2E_D_J(g1, g0, envs->i_l+2, envs->j_l+0, 0, 0); -G2E_D_I(g2, g0, envs->i_l+1, envs->j_l, 0, 0); -G2E_D_I(g3, g1, envs->i_l+1, envs->j_l, 0, 0); -G2E_D_I(g4, g0, envs->i_l+0, envs->j_l, 0, 0); -G2E_D_I(g5, g1, envs->i_l+0, envs->j_l, 0, 0); -G2E_D_I(g6, g2, envs->i_l+0, envs->j_l, 0, 0); -G2E_D_I(g7, g3, envs->i_l+0, envs->j_l, 0, 0); -dtype s[27]; -for (n = 0; n < nf; n++) { -ix = idx[0+n*3]; -iy = idx[1+n*3]; -iz = idx[2+n*3]; -for (i = 0; i < 27; i++) { s[i] = 0; } -for (i = 0; i < nrys_roots; i++) { -s[0] += g7[ix+i] * g0[iy+i] * g0[iz+i]; -s[1] += g6[ix+i] * g1[iy+i] * g0[iz+i]; -s[2] += g6[ix+i] * g0[iy+i] * g1[iz+i]; -s[3] += g5[ix+i] * g2[iy+i] * g0[iz+i]; -s[4] += g4[ix+i] * g3[iy+i] * g0[iz+i]; -s[5] += g4[ix+i] * g2[iy+i] * g1[iz+i]; -s[6] += g5[ix+i] * g0[iy+i] * g2[iz+i]; -s[7] += g4[ix+i] * g1[iy+i] * g2[iz+i]; -s[8] += g4[ix+i] * g0[iy+i] * g3[iz+i]; -s[9] += g3[ix+i] * g4[iy+i] * g0[iz+i]; -s[10] += g2[ix+i] * g5[iy+i] * g0[iz+i]; -s[11] += g2[ix+i] * g4[iy+i] * g1[iz+i]; -s[12] += g1[ix+i] * g6[iy+i] * g0[iz+i]; -s[13] += g0[ix+i] * g7[iy+i] * g0[iz+i]; -s[14] += g0[ix+i] * g6[iy+i] * g1[iz+i]; -s[15] += g1[ix+i] * g4[iy+i] * g2[iz+i]; -s[16] += g0[ix+i] * g5[iy+i] * g2[iz+i]; -s[17] += g0[ix+i] * g4[iy+i] * g3[iz+i]; -s[18] += g3[ix+i] * g0[iy+i] * g4[iz+i]; -s[19] += g2[ix+i] * g1[iy+i] * g4[iz+i]; -s[20] += g2[ix+i] * g0[iy+i] * g5[iz+i]; -s[21] += g1[ix+i] * g2[iy+i] * g4[iz+i]; -s[22] += g0[ix+i] * g3[iy+i] * g4[iz+i]; -s[23] += g0[ix+i] * g2[iy+i] * g5[iz+i]; -s[24] += g1[ix+i] * g0[iy+i] * g6[iz+i]; -s[25] += g0[ix+i] * g1[iy+i] * g6[iz+i]; -s[26] += g0[ix+i] * g0[iy+i] * g7[iz+i]; -} -if (gout_empty) { -gout[n*3+0] = + s[0] + s[4] + s[8]; -gout[n*3+1] = + s[9] + s[13] + s[17]; -gout[n*3+2] = + s[18] + s[22] + s[26]; -} else { -gout[n*3+0] += + s[0] + s[4] + s[8]; -gout[n*3+1] += + s[9] + s[13] + s[17]; -gout[n*3+2] += + s[18] + s[22] + s[26]; -}}} -void int1e_ippnucp_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { -FINT ng[] = {2, 1, 0, 0, 3, 1, 0, 3}; -CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); -} -CACHE_SIZE_T int1e_ippnucp_cart(dtype *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { -FINT ng[] = {2, 1, 0, 0, 3, 1, 0, 3}; -CINTEnvVars envs; -CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -envs.f_gout = &CINTgout1e_int1e_ippnucp; -return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 2); -} -CACHE_SIZE_T int1e_ippnucp_sph(dtype *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { -FINT ng[] = {2, 1, 0, 0, 3, 1, 0, 3}; -CINTEnvVars envs; -CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -envs.f_gout = &CINTgout1e_int1e_ippnucp; -return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 2); -} -CACHE_SIZE_T int1e_ippnucp_spinor(dtype *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { -FINT ng[] = {2, 1, 0, 0, 3, 1, 0, 3}; -CINTEnvVars envs; -CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -envs.f_gout = &CINTgout1e_int1e_ippnucp; -return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 2); -} -ALL_CINT1E(int1e_ippnucp) -ALL_CINT1E_FORTRAN_(int1e_ippnucp) - -void CINTgout1e_int1e_ipprinvp(dtype *gout, dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { -FINT nf = envs->nf; -FINT nrys_roots = envs->nrys_roots; -FINT ix, iy, iz, n, i; -dtype *g0 = g; -dtype *g1 = g0 + envs->g_size * 3; -dtype *g2 = g1 + envs->g_size * 3; -dtype *g3 = g2 + envs->g_size * 3; -dtype *g4 = g3 + envs->g_size * 3; -dtype *g5 = g4 + envs->g_size * 3; -dtype *g6 = g5 + envs->g_size * 3; -dtype *g7 = g6 + envs->g_size * 3; -G2E_D_J(g1, g0, envs->i_l+2, envs->j_l+0, 0, 0); -G2E_D_I(g2, g0, envs->i_l+1, envs->j_l, 0, 0); -G2E_D_I(g3, g1, envs->i_l+1, envs->j_l, 0, 0); -G2E_D_I(g4, g0, envs->i_l+0, envs->j_l, 0, 0); -G2E_D_I(g5, g1, envs->i_l+0, envs->j_l, 0, 0); -G2E_D_I(g6, g2, envs->i_l+0, envs->j_l, 0, 0); -G2E_D_I(g7, g3, envs->i_l+0, envs->j_l, 0, 0); -dtype s[27]; -for (n = 0; n < nf; n++) { -ix = idx[0+n*3]; -iy = idx[1+n*3]; -iz = idx[2+n*3]; -for (i = 0; i < 27; i++) { s[i] = 0; } -for (i = 0; i < nrys_roots; i++) { -s[0] += g7[ix+i] * g0[iy+i] * g0[iz+i]; -s[1] += g6[ix+i] * g1[iy+i] * g0[iz+i]; -s[2] += g6[ix+i] * g0[iy+i] * g1[iz+i]; -s[3] += g5[ix+i] * g2[iy+i] * g0[iz+i]; -s[4] += g4[ix+i] * g3[iy+i] * g0[iz+i]; -s[5] += g4[ix+i] * g2[iy+i] * g1[iz+i]; -s[6] += g5[ix+i] * g0[iy+i] * g2[iz+i]; -s[7] += g4[ix+i] * g1[iy+i] * g2[iz+i]; -s[8] += g4[ix+i] * g0[iy+i] * g3[iz+i]; -s[9] += g3[ix+i] * g4[iy+i] * g0[iz+i]; -s[10] += g2[ix+i] * g5[iy+i] * g0[iz+i]; -s[11] += g2[ix+i] * g4[iy+i] * g1[iz+i]; -s[12] += g1[ix+i] * g6[iy+i] * g0[iz+i]; -s[13] += g0[ix+i] * g7[iy+i] * g0[iz+i]; -s[14] += g0[ix+i] * g6[iy+i] * g1[iz+i]; -s[15] += g1[ix+i] * g4[iy+i] * g2[iz+i]; -s[16] += g0[ix+i] * g5[iy+i] * g2[iz+i]; -s[17] += g0[ix+i] * g4[iy+i] * g3[iz+i]; -s[18] += g3[ix+i] * g0[iy+i] * g4[iz+i]; -s[19] += g2[ix+i] * g1[iy+i] * g4[iz+i]; -s[20] += g2[ix+i] * g0[iy+i] * g5[iz+i]; -s[21] += g1[ix+i] * g2[iy+i] * g4[iz+i]; -s[22] += g0[ix+i] * g3[iy+i] * g4[iz+i]; -s[23] += g0[ix+i] * g2[iy+i] * g5[iz+i]; -s[24] += g1[ix+i] * g0[iy+i] * g6[iz+i]; -s[25] += g0[ix+i] * g1[iy+i] * g6[iz+i]; -s[26] += g0[ix+i] * g0[iy+i] * g7[iz+i]; -} -if (gout_empty) { -gout[n*3+0] = + s[0] + s[4] + s[8]; -gout[n*3+1] = + s[9] + s[13] + s[17]; -gout[n*3+2] = + s[18] + s[22] + s[26]; -} else { -gout[n*3+0] += + s[0] + s[4] + s[8]; -gout[n*3+1] += + s[9] + s[13] + s[17]; -gout[n*3+2] += + s[18] + s[22] + s[26]; -}}} -void int1e_ipprinvp_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { -FINT ng[] = {2, 1, 0, 0, 3, 1, 0, 3}; -CINTall_1e_optimizer(opt, ng, atm, natm, bas, nbas, env); -} -CACHE_SIZE_T int1e_ipprinvp_cart(dtype *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { -FINT ng[] = {2, 1, 0, 0, 3, 1, 0, 3}; -CINTEnvVars envs; -CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -envs.f_gout = &CINTgout1e_int1e_ipprinvp; -return CINT1e_drv(out, dims, &envs, cache, &c2s_cart_1e, 1); -} -CACHE_SIZE_T int1e_ipprinvp_sph(dtype *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { -FINT ng[] = {2, 1, 0, 0, 3, 1, 0, 3}; -CINTEnvVars envs; -CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -envs.f_gout = &CINTgout1e_int1e_ipprinvp; -return CINT1e_drv(out, dims, &envs, cache, &c2s_sph_1e, 1); -} -CACHE_SIZE_T int1e_ipprinvp_spinor(dtype *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { -FINT ng[] = {2, 1, 0, 0, 3, 1, 0, 3}; -CINTEnvVars envs; -CINTinit_int1e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -envs.f_gout = &CINTgout1e_int1e_ipprinvp; -return CINT1e_spinor_drv(out, dims, &envs, cache, &c2s_sf_1e, 1); -} */ -ALL_CINT1E(int1e_ipprinvp) -ALL_CINT1E_FORTRAN_(int1e_ipprinvp) - - - - -#include -//#include - - -void CINTgout2e_int2e_ip1(dtype *gout, - dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { - //printf("inside cintgout2e_int2e_ip1\n"); - FINT nf = envs->nf; - //printf("nf %d\n", nf); - FINT nrys_roots = envs->nrys_roots; - FINT ix, iy, iz, i, n; - dtype *g0 = g; - dtype *g1 = g0 + envs->g_size * 3; - G2E_D_I(g1, g0, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); - dtype s[3]; - //printf("before for loop;\n"); - for (n = 0; n < nf; n++) { - //printf("for loop: %d / %d root=%d\n", n, nf, nrys_roots); - ix = idx[0+n*3]; - iy = idx[1+n*3]; - iz = idx[2+n*3]; - //printf("before switch\n"); - switch (nrys_roots) { - case 1: - //printf("case 1\n"); - s[0] = + g1[ix+0]*g0[iy+0]*g0[iz+0]; - s[1] = + g0[ix+0]*g1[iy+0]*g0[iz+0]; - s[2] = + g0[ix+0]*g0[iy+0]*g1[iz+0]; - break; - case 2: - //printf("case 2\n"); - s[0] = + g1[ix+0]*g0[iy+0]*g0[iz+0]+ g1[ix+1]*g0[iy+1]*g0[iz+1]; - s[1] = + g0[ix+0]*g1[iy+0]*g0[iz+0]+ g0[ix+1]*g1[iy+1]*g0[iz+1]; - s[2] = + g0[ix+0]*g0[iy+0]*g1[iz+0]+ g0[ix+1]*g0[iy+1]*g1[iz+1]; - break; - case 3: - //printf("case 3\n"); - s[0] = + g1[ix+0]*g0[iy+0]*g0[iz+0]+ g1[ix+1]*g0[iy+1]*g0[iz+1]+ g1[ix+2]*g0[iy+2]*g0[iz+2]; - s[1] = + g0[ix+0]*g1[iy+0]*g0[iz+0]+ g0[ix+1]*g1[iy+1]*g0[iz+1]+ g0[ix+2]*g1[iy+2]*g0[iz+2]; - s[2] = + g0[ix+0]*g0[iy+0]*g1[iz+0]+ g0[ix+1]*g0[iy+1]*g1[iz+1]+ g0[ix+2]*g0[iy+2]*g1[iz+2]; - break; - case 4: - //printf("case 4\n"); - s[0] = + g1[ix+0]*g0[iy+0]*g0[iz+0]+ g1[ix+1]*g0[iy+1]*g0[iz+1]+ g1[ix+2]*g0[iy+2]*g0[iz+2]+ g1[ix+3]*g0[iy+3]*g0[iz+3]; - s[1] = + g0[ix+0]*g1[iy+0]*g0[iz+0]+ g0[ix+1]*g1[iy+1]*g0[iz+1]+ g0[ix+2]*g1[iy+2]*g0[iz+2]+ g0[ix+3]*g1[iy+3]*g0[iz+3]; - s[2] = + g0[ix+0]*g0[iy+0]*g1[iz+0]+ g0[ix+1]*g0[iy+1]*g1[iz+1]+ g0[ix+2]*g0[iy+2]*g1[iz+2]+ g0[ix+3]*g0[iy+3]*g1[iz+3]; - break; - default: - //printf("case default \n"); - for (i = 0; i < 3; i++) { s[i] = 0; } - for (i = 0; i < nrys_roots; i++) { - s[0] += g1[ix+i] * g0[iy+i] * g0[iz+i]; - s[1] += g0[ix+i] * g1[iy+i] * g0[iz+i]; - s[2] += g0[ix+i] * g0[iy+i] * g1[iz+i]; - } - break; - } - //printf("after switching \n"); - if (gout_empty) { - gout[n*3+0] = + s[0]; - gout[n*3+1] = + s[1]; - gout[n*3+2] = + s[2]; - } - else { - gout[n*3+0] += + s[0]; - gout[n*3+1] += + s[1]; - gout[n*3+2] += + s[2]; - } - //printf("first for loop over\n"); - } - //printf("done. \n"); -} -void int2e_ip1_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { -FINT ng[] = {1, 0, 0, 0, 1, 1, 1, 3}; -CINTall_2e_optimizer(opt, ng, atm, natm, bas, nbas, env); -} -CACHE_SIZE_T int2e_ip1_cart(dtype *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { -FINT ng[] = {1, 0, 0, 0, 1, 1, 1, 3}; -CINTEnvVars envs; -CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -#ifdef __cplusplus -envs.f_gout = (void (*)(...))&CINTgout2e_int2e_ip1; -#else -envs.f_gout = &CINTgout2e_int2e_ip1; -#endif -return CINT2e_drv(out, dims, &envs, opt, cache);//, &c2s_cart_2e1); -} -CACHE_SIZE_T int2e_ip1_sph(dtype *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { - FINT ng[] = {1, 0, 0, 0, 1, 1, 1, 3}; - WHICH_INTEGRAL = INT2E_IP1_SPH; - CINTEnvVars envs; - CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); - /*#ifdef __cplusplus - envs.f_gout = (void (*)(...))&CINTgout2e_int2e_ip1; - #else - envs.f_gout = &CINTgout2e_int2e_ip1; - #endif*/ - return CINT2e_drv(out, dims, &envs, opt, cache);//, &c2s_sph_2e1); -} -/*CACHE_SIZE_T int2e_ip1_spinor(dtype *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { -FINT ng[] = {1, 0, 0, 0, 1, 1, 1, 3}; -CINTEnvVars envs; -CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -#ifdef __cplusplus -envs.f_gout = (void (*)(...))&CINTgout2e_int2e_ip1; -#else -envs.f_gout = &CINTgout2e_int2e_ip1; -#endif -return CINT2e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_2e1, &c2s_sf_2e2); -}*/ -ALL_CINT(int2e_ip1) -ALL_CINT_FORTRAN_(int2e_ip1) - -void CINTgout2e_int2e_ip2(dtype *gout, -dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { -FINT nf = envs->nf; -FINT nrys_roots = envs->nrys_roots; -FINT ix, iy, iz, i, n; -dtype *g0 = g; -dtype *g1 = g0 + envs->g_size * 3; -G2E_D_K(g1, g0, envs->i_l+0, envs->j_l+0, envs->k_l+0, envs->l_l); -dtype s[3]; -for (n = 0; n < nf; n++) { -ix = idx[0+n*3]; -iy = idx[1+n*3]; -iz = idx[2+n*3]; -switch (nrys_roots) { -case 1: -s[0] = + g1[ix+0]*g0[iy+0]*g0[iz+0]; -s[1] = + g0[ix+0]*g1[iy+0]*g0[iz+0]; -s[2] = + g0[ix+0]*g0[iy+0]*g1[iz+0]; -break; -case 2: -s[0] = + g1[ix+0]*g0[iy+0]*g0[iz+0]+ g1[ix+1]*g0[iy+1]*g0[iz+1]; -s[1] = + g0[ix+0]*g1[iy+0]*g0[iz+0]+ g0[ix+1]*g1[iy+1]*g0[iz+1]; -s[2] = + g0[ix+0]*g0[iy+0]*g1[iz+0]+ g0[ix+1]*g0[iy+1]*g1[iz+1]; -break; -case 3: -s[0] = + g1[ix+0]*g0[iy+0]*g0[iz+0]+ g1[ix+1]*g0[iy+1]*g0[iz+1]+ g1[ix+2]*g0[iy+2]*g0[iz+2]; -s[1] = + g0[ix+0]*g1[iy+0]*g0[iz+0]+ g0[ix+1]*g1[iy+1]*g0[iz+1]+ g0[ix+2]*g1[iy+2]*g0[iz+2]; -s[2] = + g0[ix+0]*g0[iy+0]*g1[iz+0]+ g0[ix+1]*g0[iy+1]*g1[iz+1]+ g0[ix+2]*g0[iy+2]*g1[iz+2]; -break; -case 4: -s[0] = + g1[ix+0]*g0[iy+0]*g0[iz+0]+ g1[ix+1]*g0[iy+1]*g0[iz+1]+ g1[ix+2]*g0[iy+2]*g0[iz+2]+ g1[ix+3]*g0[iy+3]*g0[iz+3]; -s[1] = + g0[ix+0]*g1[iy+0]*g0[iz+0]+ g0[ix+1]*g1[iy+1]*g0[iz+1]+ g0[ix+2]*g1[iy+2]*g0[iz+2]+ g0[ix+3]*g1[iy+3]*g0[iz+3]; -s[2] = + g0[ix+0]*g0[iy+0]*g1[iz+0]+ g0[ix+1]*g0[iy+1]*g1[iz+1]+ g0[ix+2]*g0[iy+2]*g1[iz+2]+ g0[ix+3]*g0[iy+3]*g1[iz+3]; -break; -default: -for (i = 0; i < 3; i++) { s[i] = 0; } -for (i = 0; i < nrys_roots; i++) { -s[0] += g1[ix+i] * g0[iy+i] * g0[iz+i]; -s[1] += g0[ix+i] * g1[iy+i] * g0[iz+i]; -s[2] += g0[ix+i] * g0[iy+i] * g1[iz+i]; -} break;} -if (gout_empty) { -gout[n*3+0] = + s[0]; -gout[n*3+1] = + s[1]; -gout[n*3+2] = + s[2]; -} else { -gout[n*3+0] += + s[0]; -gout[n*3+1] += + s[1]; -gout[n*3+2] += + s[2]; -}}} -void int2e_ip2_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { -FINT ng[] = {0, 0, 1, 0, 1, 1, 1, 3}; -CINTall_2e_optimizer(opt, ng, atm, natm, bas, nbas, env); -} -/*CACHE_SIZE_T int2e_ip2_cart(dtype *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { -FINT ng[] = {0, 0, 1, 0, 1, 1, 1, 3}; -CINTEnvVars envs; -CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -envs.f_gout = &CINTgout2e_int2e_ip2; -return CINT2e_drv(out, dims, &envs, opt, cache, &c2s_cart_2e1); -} -CACHE_SIZE_T int2e_ip2_sph(dtype *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { -FINT ng[] = {0, 0, 1, 0, 1, 1, 1, 3}; -CINTEnvVars envs; -CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -envs.f_gout = &CINTgout2e_int2e_ip2; -return CINT2e_drv(out, dims, &envs, opt, cache, &c2s_sph_2e1); -} -CACHE_SIZE_T int2e_ip2_spinor(dtype *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { -FINT ng[] = {0, 0, 1, 0, 1, 1, 1, 3}; -CINTEnvVars envs; -CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -envs.f_gout = &CINTgout2e_int2e_ip2; -return CINT2e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_2e1, &c2s_sf_2e2); -} -ALL_CINT(int2e_ip2) -ALL_CINT_FORTRAN_(int2e_ip2) - -void CINTgout2e_int2e_ipspsp1(dtype *gout, -dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { -FINT nf = envs->nf; -FINT nrys_roots = envs->nrys_roots; -FINT ix, iy, iz, i, n; -dtype *g0 = g; -dtype *g1 = g0 + envs->g_size * 3; -dtype *g2 = g1 + envs->g_size * 3; -dtype *g3 = g2 + envs->g_size * 3; -dtype *g4 = g3 + envs->g_size * 3; -dtype *g5 = g4 + envs->g_size * 3; -dtype *g6 = g5 + envs->g_size * 3; -dtype *g7 = g6 + envs->g_size * 3; -G2E_D_J(g1, g0, envs->i_l+2, envs->j_l+0, envs->k_l, envs->l_l); -G2E_D_I(g2, g0, envs->i_l+1, envs->j_l, envs->k_l, envs->l_l); -G2E_D_I(g3, g1, envs->i_l+1, envs->j_l, envs->k_l, envs->l_l); -G2E_D_I(g4, g0, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); -G2E_D_I(g5, g1, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); -G2E_D_I(g6, g2, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); -G2E_D_I(g7, g3, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); -dtype s[27]; -for (n = 0; n < nf; n++) { -ix = idx[0+n*3]; -iy = idx[1+n*3]; -iz = idx[2+n*3]; -for (i = 0; i < 27; i++) { s[i] = 0; } -for (i = 0; i < nrys_roots; i++) { -s[0] += g7[ix+i] * g0[iy+i] * g0[iz+i]; -s[1] += g6[ix+i] * g1[iy+i] * g0[iz+i]; -s[2] += g6[ix+i] * g0[iy+i] * g1[iz+i]; -s[3] += g5[ix+i] * g2[iy+i] * g0[iz+i]; -s[4] += g4[ix+i] * g3[iy+i] * g0[iz+i]; -s[5] += g4[ix+i] * g2[iy+i] * g1[iz+i]; -s[6] += g5[ix+i] * g0[iy+i] * g2[iz+i]; -s[7] += g4[ix+i] * g1[iy+i] * g2[iz+i]; -s[8] += g4[ix+i] * g0[iy+i] * g3[iz+i]; -s[9] += g3[ix+i] * g4[iy+i] * g0[iz+i]; -s[10] += g2[ix+i] * g5[iy+i] * g0[iz+i]; -s[11] += g2[ix+i] * g4[iy+i] * g1[iz+i]; -s[12] += g1[ix+i] * g6[iy+i] * g0[iz+i]; -s[13] += g0[ix+i] * g7[iy+i] * g0[iz+i]; -s[14] += g0[ix+i] * g6[iy+i] * g1[iz+i]; -s[15] += g1[ix+i] * g4[iy+i] * g2[iz+i]; -s[16] += g0[ix+i] * g5[iy+i] * g2[iz+i]; -s[17] += g0[ix+i] * g4[iy+i] * g3[iz+i]; -s[18] += g3[ix+i] * g0[iy+i] * g4[iz+i]; -s[19] += g2[ix+i] * g1[iy+i] * g4[iz+i]; -s[20] += g2[ix+i] * g0[iy+i] * g5[iz+i]; -s[21] += g1[ix+i] * g2[iy+i] * g4[iz+i]; -s[22] += g0[ix+i] * g3[iy+i] * g4[iz+i]; -s[23] += g0[ix+i] * g2[iy+i] * g5[iz+i]; -s[24] += g1[ix+i] * g0[iy+i] * g6[iz+i]; -s[25] += g0[ix+i] * g1[iy+i] * g6[iz+i]; -s[26] += g0[ix+i] * g0[iy+i] * g7[iz+i]; -} -if (gout_empty) { -gout[n*12+0] = + s[11] - s[19]; -gout[n*12+1] = + s[18] - s[2]; -gout[n*12+2] = + s[1] - s[9]; -gout[n*12+3] = + s[0] + s[10] + s[20]; -gout[n*12+4] = + s[14] - s[22]; -gout[n*12+5] = + s[21] - s[5]; -gout[n*12+6] = + s[4] - s[12]; -gout[n*12+7] = + s[3] + s[13] + s[23]; -gout[n*12+8] = + s[17] - s[25]; -gout[n*12+9] = + s[24] - s[8]; -gout[n*12+10] = + s[7] - s[15]; -gout[n*12+11] = + s[6] + s[16] + s[26]; -} else { -gout[n*12+0] += + s[11] - s[19]; -gout[n*12+1] += + s[18] - s[2]; -gout[n*12+2] += + s[1] - s[9]; -gout[n*12+3] += + s[0] + s[10] + s[20]; -gout[n*12+4] += + s[14] - s[22]; -gout[n*12+5] += + s[21] - s[5]; -gout[n*12+6] += + s[4] - s[12]; -gout[n*12+7] += + s[3] + s[13] + s[23]; -gout[n*12+8] += + s[17] - s[25]; -gout[n*12+9] += + s[24] - s[8]; -gout[n*12+10] += + s[7] - s[15]; -gout[n*12+11] += + s[6] + s[16] + s[26]; -}}} -void int2e_ipspsp1_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { -FINT ng[] = {2, 1, 0, 0, 3, 4, 1, 3}; -CINTall_2e_optimizer(opt, ng, atm, natm, bas, nbas, env); -} -CACHE_SIZE_T int2e_ipspsp1_cart(dtype *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { -FINT ng[] = {2, 1, 0, 0, 3, 4, 1, 3}; -CINTEnvVars envs; -CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -envs.f_gout = &CINTgout2e_int2e_ipspsp1; -return CINT2e_drv(out, dims, &envs, opt, cache, &c2s_cart_2e1); -} -CACHE_SIZE_T int2e_ipspsp1_sph(dtype *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { -FINT ng[] = {2, 1, 0, 0, 3, 4, 1, 3}; -CINTEnvVars envs; -CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -envs.f_gout = &CINTgout2e_int2e_ipspsp1; -return CINT2e_drv(out, dims, &envs, opt, cache, &c2s_sph_2e1); -} -CACHE_SIZE_T int2e_ipspsp1_spinor(dtype *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { -FINT ng[] = {2, 1, 0, 0, 3, 4, 1, 3}; -CINTEnvVars envs; -CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -envs.f_gout = &CINTgout2e_int2e_ipspsp1; -return CINT2e_spinor_drv(out, dims, &envs, opt, cache, &c2s_si_2e1, &c2s_sf_2e2); -} -ALL_CINT(int2e_ipspsp1) -ALL_CINT_FORTRAN_(int2e_ipspsp1) - -void CINTgout2e_int2e_ip1spsp2(dtype *gout, -dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { -FINT nf = envs->nf; -FINT nrys_roots = envs->nrys_roots; -FINT ix, iy, iz, i, n; -dtype *g0 = g; -dtype *g1 = g0 + envs->g_size * 3; -dtype *g2 = g1 + envs->g_size * 3; -dtype *g3 = g2 + envs->g_size * 3; -dtype *g4 = g3 + envs->g_size * 3; -dtype *g5 = g4 + envs->g_size * 3; -dtype *g6 = g5 + envs->g_size * 3; -dtype *g7 = g6 + envs->g_size * 3; -G2E_D_L(g1, g0, envs->i_l+1, envs->j_l+0, envs->k_l+1, envs->l_l+0); -G2E_D_K(g2, g0, envs->i_l+1, envs->j_l+0, envs->k_l+0, envs->l_l); -G2E_D_K(g3, g1, envs->i_l+1, envs->j_l+0, envs->k_l+0, envs->l_l); -G2E_D_I(g4, g0, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); -G2E_D_I(g5, g1, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); -G2E_D_I(g6, g2, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); -G2E_D_I(g7, g3, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); -dtype s[27]; -for (n = 0; n < nf; n++) { -ix = idx[0+n*3]; -iy = idx[1+n*3]; -iz = idx[2+n*3]; -for (i = 0; i < 27; i++) { s[i] = 0; } -for (i = 0; i < nrys_roots; i++) { -s[0] += g7[ix+i] * g0[iy+i] * g0[iz+i]; -s[1] += g6[ix+i] * g1[iy+i] * g0[iz+i]; -s[2] += g6[ix+i] * g0[iy+i] * g1[iz+i]; -s[3] += g5[ix+i] * g2[iy+i] * g0[iz+i]; -s[4] += g4[ix+i] * g3[iy+i] * g0[iz+i]; -s[5] += g4[ix+i] * g2[iy+i] * g1[iz+i]; -s[6] += g5[ix+i] * g0[iy+i] * g2[iz+i]; -s[7] += g4[ix+i] * g1[iy+i] * g2[iz+i]; -s[8] += g4[ix+i] * g0[iy+i] * g3[iz+i]; -s[9] += g3[ix+i] * g4[iy+i] * g0[iz+i]; -s[10] += g2[ix+i] * g5[iy+i] * g0[iz+i]; -s[11] += g2[ix+i] * g4[iy+i] * g1[iz+i]; -s[12] += g1[ix+i] * g6[iy+i] * g0[iz+i]; -s[13] += g0[ix+i] * g7[iy+i] * g0[iz+i]; -s[14] += g0[ix+i] * g6[iy+i] * g1[iz+i]; -s[15] += g1[ix+i] * g4[iy+i] * g2[iz+i]; -s[16] += g0[ix+i] * g5[iy+i] * g2[iz+i]; -s[17] += g0[ix+i] * g4[iy+i] * g3[iz+i]; -s[18] += g3[ix+i] * g0[iy+i] * g4[iz+i]; -s[19] += g2[ix+i] * g1[iy+i] * g4[iz+i]; -s[20] += g2[ix+i] * g0[iy+i] * g5[iz+i]; -s[21] += g1[ix+i] * g2[iy+i] * g4[iz+i]; -s[22] += g0[ix+i] * g3[iy+i] * g4[iz+i]; -s[23] += g0[ix+i] * g2[iy+i] * g5[iz+i]; -s[24] += g1[ix+i] * g0[iy+i] * g6[iz+i]; -s[25] += g0[ix+i] * g1[iy+i] * g6[iz+i]; -s[26] += g0[ix+i] * g0[iy+i] * g7[iz+i]; -} -if (gout_empty) { -gout[n*12+0] = + s[5] - s[7]; -gout[n*12+1] = + s[6] - s[2]; -gout[n*12+2] = + s[1] - s[3]; -gout[n*12+3] = + s[0] + s[4] + s[8]; -gout[n*12+4] = + s[14] - s[16]; -gout[n*12+5] = + s[15] - s[11]; -gout[n*12+6] = + s[10] - s[12]; -gout[n*12+7] = + s[9] + s[13] + s[17]; -gout[n*12+8] = + s[23] - s[25]; -gout[n*12+9] = + s[24] - s[20]; -gout[n*12+10] = + s[19] - s[21]; -gout[n*12+11] = + s[18] + s[22] + s[26]; -} else { -gout[n*12+0] += + s[5] - s[7]; -gout[n*12+1] += + s[6] - s[2]; -gout[n*12+2] += + s[1] - s[3]; -gout[n*12+3] += + s[0] + s[4] + s[8]; -gout[n*12+4] += + s[14] - s[16]; -gout[n*12+5] += + s[15] - s[11]; -gout[n*12+6] += + s[10] - s[12]; -gout[n*12+7] += + s[9] + s[13] + s[17]; -gout[n*12+8] += + s[23] - s[25]; -gout[n*12+9] += + s[24] - s[20]; -gout[n*12+10] += + s[19] - s[21]; -gout[n*12+11] += + s[18] + s[22] + s[26]; -}}} -void int2e_ip1spsp2_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { -FINT ng[] = {1, 0, 1, 1, 3, 1, 4, 3}; -CINTall_2e_optimizer(opt, ng, atm, natm, bas, nbas, env); -} -CACHE_SIZE_T int2e_ip1spsp2_cart(dtype *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { -FINT ng[] = {1, 0, 1, 1, 3, 1, 4, 3}; -CINTEnvVars envs; -CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -envs.f_gout = &CINTgout2e_int2e_ip1spsp2; -return CINT2e_drv(out, dims, &envs, opt, cache, &c2s_cart_2e1); -} -CACHE_SIZE_T int2e_ip1spsp2_sph(dtype *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { -FINT ng[] = {1, 0, 1, 1, 3, 1, 4, 3}; -CINTEnvVars envs; -CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -envs.f_gout = &CINTgout2e_int2e_ip1spsp2; -return CINT2e_drv(out, dims, &envs, opt, cache, &c2s_sph_2e1); -} -CACHE_SIZE_T int2e_ip1spsp2_spinor(dtype *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { -FINT ng[] = {1, 0, 1, 1, 3, 1, 4, 3}; -CINTEnvVars envs; -CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -envs.f_gout = &CINTgout2e_int2e_ip1spsp2; -return CINT2e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_2e1, &c2s_si_2e2); -} -ALL_CINT(int2e_ip1spsp2) -ALL_CINT_FORTRAN_(int2e_ip1spsp2) - -void CINTgout2e_int2e_ipspsp1spsp2(dtype *gout, -dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { -FINT nf = envs->nf; -FINT nrys_roots = envs->nrys_roots; -FINT ix, iy, iz, i, n; -dtype *g0 = g; -dtype *g1 = g0 + envs->g_size * 3; -dtype *g2 = g1 + envs->g_size * 3; -dtype *g3 = g2 + envs->g_size * 3; -dtype *g4 = g3 + envs->g_size * 3; -dtype *g5 = g4 + envs->g_size * 3; -dtype *g6 = g5 + envs->g_size * 3; -dtype *g7 = g6 + envs->g_size * 3; -dtype *g8 = g7 + envs->g_size * 3; -dtype *g9 = g8 + envs->g_size * 3; -dtype *g10 = g9 + envs->g_size * 3; -dtype *g11 = g10 + envs->g_size * 3; -dtype *g12 = g11 + envs->g_size * 3; -dtype *g13 = g12 + envs->g_size * 3; -dtype *g14 = g13 + envs->g_size * 3; -dtype *g15 = g14 + envs->g_size * 3; -dtype *g16 = g15 + envs->g_size * 3; -dtype *g17 = g16 + envs->g_size * 3; -dtype *g18 = g17 + envs->g_size * 3; -dtype *g19 = g18 + envs->g_size * 3; -dtype *g20 = g19 + envs->g_size * 3; -dtype *g21 = g20 + envs->g_size * 3; -dtype *g22 = g21 + envs->g_size * 3; -dtype *g23 = g22 + envs->g_size * 3; -dtype *g24 = g23 + envs->g_size * 3; -dtype *g25 = g24 + envs->g_size * 3; -dtype *g26 = g25 + envs->g_size * 3; -dtype *g27 = g26 + envs->g_size * 3; -dtype *g28 = g27 + envs->g_size * 3; -dtype *g29 = g28 + envs->g_size * 3; -dtype *g30 = g29 + envs->g_size * 3; -dtype *g31 = g30 + envs->g_size * 3; -G2E_D_L(g1, g0, envs->i_l+2, envs->j_l+1, envs->k_l+1, envs->l_l+0); -G2E_D_K(g2, g0, envs->i_l+2, envs->j_l+1, envs->k_l+0, envs->l_l); -G2E_D_K(g3, g1, envs->i_l+2, envs->j_l+1, envs->k_l+0, envs->l_l); -G2E_D_J(g4, g0, envs->i_l+2, envs->j_l+0, envs->k_l, envs->l_l); -G2E_D_J(g5, g1, envs->i_l+2, envs->j_l+0, envs->k_l, envs->l_l); -G2E_D_J(g6, g2, envs->i_l+2, envs->j_l+0, envs->k_l, envs->l_l); -G2E_D_J(g7, g3, envs->i_l+2, envs->j_l+0, envs->k_l, envs->l_l); -G2E_D_I(g8, g0, envs->i_l+1, envs->j_l, envs->k_l, envs->l_l); -G2E_D_I(g9, g1, envs->i_l+1, envs->j_l, envs->k_l, envs->l_l); -G2E_D_I(g10, g2, envs->i_l+1, envs->j_l, envs->k_l, envs->l_l); -G2E_D_I(g11, g3, envs->i_l+1, envs->j_l, envs->k_l, envs->l_l); -G2E_D_I(g12, g4, envs->i_l+1, envs->j_l, envs->k_l, envs->l_l); -G2E_D_I(g13, g5, envs->i_l+1, envs->j_l, envs->k_l, envs->l_l); -G2E_D_I(g14, g6, envs->i_l+1, envs->j_l, envs->k_l, envs->l_l); -G2E_D_I(g15, g7, envs->i_l+1, envs->j_l, envs->k_l, envs->l_l); -G2E_D_I(g16, g0, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); -G2E_D_I(g17, g1, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); -G2E_D_I(g18, g2, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); -G2E_D_I(g19, g3, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); -G2E_D_I(g20, g4, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); -G2E_D_I(g21, g5, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); -G2E_D_I(g22, g6, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); -G2E_D_I(g23, g7, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); -G2E_D_I(g24, g8, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); -G2E_D_I(g25, g9, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); -G2E_D_I(g26, g10, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); -G2E_D_I(g27, g11, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); -G2E_D_I(g28, g12, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); -G2E_D_I(g29, g13, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); -G2E_D_I(g30, g14, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); -G2E_D_I(g31, g15, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); -dtype s[243]; -for (n = 0; n < nf; n++) { -ix = idx[0+n*3]; -iy = idx[1+n*3]; -iz = idx[2+n*3]; -for (i = 0; i < 243; i++) { s[i] = 0; } -for (i = 0; i < nrys_roots; i++) { -s[0] += g31[ix+i] * g0[iy+i] * g0[iz+i]; -s[1] += g30[ix+i] * g1[iy+i] * g0[iz+i]; -s[2] += g30[ix+i] * g0[iy+i] * g1[iz+i]; -s[3] += g29[ix+i] * g2[iy+i] * g0[iz+i]; -s[4] += g28[ix+i] * g3[iy+i] * g0[iz+i]; -s[5] += g28[ix+i] * g2[iy+i] * g1[iz+i]; -s[6] += g29[ix+i] * g0[iy+i] * g2[iz+i]; -s[7] += g28[ix+i] * g1[iy+i] * g2[iz+i]; -s[8] += g28[ix+i] * g0[iy+i] * g3[iz+i]; -s[9] += g27[ix+i] * g4[iy+i] * g0[iz+i]; -s[10] += g26[ix+i] * g5[iy+i] * g0[iz+i]; -s[11] += g26[ix+i] * g4[iy+i] * g1[iz+i]; -s[12] += g25[ix+i] * g6[iy+i] * g0[iz+i]; -s[13] += g24[ix+i] * g7[iy+i] * g0[iz+i]; -s[14] += g24[ix+i] * g6[iy+i] * g1[iz+i]; -s[15] += g25[ix+i] * g4[iy+i] * g2[iz+i]; -s[16] += g24[ix+i] * g5[iy+i] * g2[iz+i]; -s[17] += g24[ix+i] * g4[iy+i] * g3[iz+i]; -s[18] += g27[ix+i] * g0[iy+i] * g4[iz+i]; -s[19] += g26[ix+i] * g1[iy+i] * g4[iz+i]; -s[20] += g26[ix+i] * g0[iy+i] * g5[iz+i]; -s[21] += g25[ix+i] * g2[iy+i] * g4[iz+i]; -s[22] += g24[ix+i] * g3[iy+i] * g4[iz+i]; -s[23] += g24[ix+i] * g2[iy+i] * g5[iz+i]; -s[24] += g25[ix+i] * g0[iy+i] * g6[iz+i]; -s[25] += g24[ix+i] * g1[iy+i] * g6[iz+i]; -s[26] += g24[ix+i] * g0[iy+i] * g7[iz+i]; -s[27] += g23[ix+i] * g8[iy+i] * g0[iz+i]; -s[28] += g22[ix+i] * g9[iy+i] * g0[iz+i]; -s[29] += g22[ix+i] * g8[iy+i] * g1[iz+i]; -s[30] += g21[ix+i] * g10[iy+i] * g0[iz+i]; -s[31] += g20[ix+i] * g11[iy+i] * g0[iz+i]; -s[32] += g20[ix+i] * g10[iy+i] * g1[iz+i]; -s[33] += g21[ix+i] * g8[iy+i] * g2[iz+i]; -s[34] += g20[ix+i] * g9[iy+i] * g2[iz+i]; -s[35] += g20[ix+i] * g8[iy+i] * g3[iz+i]; -s[36] += g19[ix+i] * g12[iy+i] * g0[iz+i]; -s[37] += g18[ix+i] * g13[iy+i] * g0[iz+i]; -s[38] += g18[ix+i] * g12[iy+i] * g1[iz+i]; -s[39] += g17[ix+i] * g14[iy+i] * g0[iz+i]; -s[40] += g16[ix+i] * g15[iy+i] * g0[iz+i]; -s[41] += g16[ix+i] * g14[iy+i] * g1[iz+i]; -s[42] += g17[ix+i] * g12[iy+i] * g2[iz+i]; -s[43] += g16[ix+i] * g13[iy+i] * g2[iz+i]; -s[44] += g16[ix+i] * g12[iy+i] * g3[iz+i]; -s[45] += g19[ix+i] * g8[iy+i] * g4[iz+i]; -s[46] += g18[ix+i] * g9[iy+i] * g4[iz+i]; -s[47] += g18[ix+i] * g8[iy+i] * g5[iz+i]; -s[48] += g17[ix+i] * g10[iy+i] * g4[iz+i]; -s[49] += g16[ix+i] * g11[iy+i] * g4[iz+i]; -s[50] += g16[ix+i] * g10[iy+i] * g5[iz+i]; -s[51] += g17[ix+i] * g8[iy+i] * g6[iz+i]; -s[52] += g16[ix+i] * g9[iy+i] * g6[iz+i]; -s[53] += g16[ix+i] * g8[iy+i] * g7[iz+i]; -s[54] += g23[ix+i] * g0[iy+i] * g8[iz+i]; -s[55] += g22[ix+i] * g1[iy+i] * g8[iz+i]; -s[56] += g22[ix+i] * g0[iy+i] * g9[iz+i]; -s[57] += g21[ix+i] * g2[iy+i] * g8[iz+i]; -s[58] += g20[ix+i] * g3[iy+i] * g8[iz+i]; -s[59] += g20[ix+i] * g2[iy+i] * g9[iz+i]; -s[60] += g21[ix+i] * g0[iy+i] * g10[iz+i]; -s[61] += g20[ix+i] * g1[iy+i] * g10[iz+i]; -s[62] += g20[ix+i] * g0[iy+i] * g11[iz+i]; -s[63] += g19[ix+i] * g4[iy+i] * g8[iz+i]; -s[64] += g18[ix+i] * g5[iy+i] * g8[iz+i]; -s[65] += g18[ix+i] * g4[iy+i] * g9[iz+i]; -s[66] += g17[ix+i] * g6[iy+i] * g8[iz+i]; -s[67] += g16[ix+i] * g7[iy+i] * g8[iz+i]; -s[68] += g16[ix+i] * g6[iy+i] * g9[iz+i]; -s[69] += g17[ix+i] * g4[iy+i] * g10[iz+i]; -s[70] += g16[ix+i] * g5[iy+i] * g10[iz+i]; -s[71] += g16[ix+i] * g4[iy+i] * g11[iz+i]; -s[72] += g19[ix+i] * g0[iy+i] * g12[iz+i]; -s[73] += g18[ix+i] * g1[iy+i] * g12[iz+i]; -s[74] += g18[ix+i] * g0[iy+i] * g13[iz+i]; -s[75] += g17[ix+i] * g2[iy+i] * g12[iz+i]; -s[76] += g16[ix+i] * g3[iy+i] * g12[iz+i]; -s[77] += g16[ix+i] * g2[iy+i] * g13[iz+i]; -s[78] += g17[ix+i] * g0[iy+i] * g14[iz+i]; -s[79] += g16[ix+i] * g1[iy+i] * g14[iz+i]; -s[80] += g16[ix+i] * g0[iy+i] * g15[iz+i]; -s[81] += g15[ix+i] * g16[iy+i] * g0[iz+i]; -s[82] += g14[ix+i] * g17[iy+i] * g0[iz+i]; -s[83] += g14[ix+i] * g16[iy+i] * g1[iz+i]; -s[84] += g13[ix+i] * g18[iy+i] * g0[iz+i]; -s[85] += g12[ix+i] * g19[iy+i] * g0[iz+i]; -s[86] += g12[ix+i] * g18[iy+i] * g1[iz+i]; -s[87] += g13[ix+i] * g16[iy+i] * g2[iz+i]; -s[88] += g12[ix+i] * g17[iy+i] * g2[iz+i]; -s[89] += g12[ix+i] * g16[iy+i] * g3[iz+i]; -s[90] += g11[ix+i] * g20[iy+i] * g0[iz+i]; -s[91] += g10[ix+i] * g21[iy+i] * g0[iz+i]; -s[92] += g10[ix+i] * g20[iy+i] * g1[iz+i]; -s[93] += g9[ix+i] * g22[iy+i] * g0[iz+i]; -s[94] += g8[ix+i] * g23[iy+i] * g0[iz+i]; -s[95] += g8[ix+i] * g22[iy+i] * g1[iz+i]; -s[96] += g9[ix+i] * g20[iy+i] * g2[iz+i]; -s[97] += g8[ix+i] * g21[iy+i] * g2[iz+i]; -s[98] += g8[ix+i] * g20[iy+i] * g3[iz+i]; -s[99] += g11[ix+i] * g16[iy+i] * g4[iz+i]; -s[100] += g10[ix+i] * g17[iy+i] * g4[iz+i]; -s[101] += g10[ix+i] * g16[iy+i] * g5[iz+i]; -s[102] += g9[ix+i] * g18[iy+i] * g4[iz+i]; -s[103] += g8[ix+i] * g19[iy+i] * g4[iz+i]; -s[104] += g8[ix+i] * g18[iy+i] * g5[iz+i]; -s[105] += g9[ix+i] * g16[iy+i] * g6[iz+i]; -s[106] += g8[ix+i] * g17[iy+i] * g6[iz+i]; -s[107] += g8[ix+i] * g16[iy+i] * g7[iz+i]; -s[108] += g7[ix+i] * g24[iy+i] * g0[iz+i]; -s[109] += g6[ix+i] * g25[iy+i] * g0[iz+i]; -s[110] += g6[ix+i] * g24[iy+i] * g1[iz+i]; -s[111] += g5[ix+i] * g26[iy+i] * g0[iz+i]; -s[112] += g4[ix+i] * g27[iy+i] * g0[iz+i]; -s[113] += g4[ix+i] * g26[iy+i] * g1[iz+i]; -s[114] += g5[ix+i] * g24[iy+i] * g2[iz+i]; -s[115] += g4[ix+i] * g25[iy+i] * g2[iz+i]; -s[116] += g4[ix+i] * g24[iy+i] * g3[iz+i]; -s[117] += g3[ix+i] * g28[iy+i] * g0[iz+i]; -s[118] += g2[ix+i] * g29[iy+i] * g0[iz+i]; -s[119] += g2[ix+i] * g28[iy+i] * g1[iz+i]; -s[120] += g1[ix+i] * g30[iy+i] * g0[iz+i]; -s[121] += g0[ix+i] * g31[iy+i] * g0[iz+i]; -s[122] += g0[ix+i] * g30[iy+i] * g1[iz+i]; -s[123] += g1[ix+i] * g28[iy+i] * g2[iz+i]; -s[124] += g0[ix+i] * g29[iy+i] * g2[iz+i]; -s[125] += g0[ix+i] * g28[iy+i] * g3[iz+i]; -s[126] += g3[ix+i] * g24[iy+i] * g4[iz+i]; -s[127] += g2[ix+i] * g25[iy+i] * g4[iz+i]; -s[128] += g2[ix+i] * g24[iy+i] * g5[iz+i]; -s[129] += g1[ix+i] * g26[iy+i] * g4[iz+i]; -s[130] += g0[ix+i] * g27[iy+i] * g4[iz+i]; -s[131] += g0[ix+i] * g26[iy+i] * g5[iz+i]; -s[132] += g1[ix+i] * g24[iy+i] * g6[iz+i]; -s[133] += g0[ix+i] * g25[iy+i] * g6[iz+i]; -s[134] += g0[ix+i] * g24[iy+i] * g7[iz+i]; -s[135] += g7[ix+i] * g16[iy+i] * g8[iz+i]; -s[136] += g6[ix+i] * g17[iy+i] * g8[iz+i]; -s[137] += g6[ix+i] * g16[iy+i] * g9[iz+i]; -s[138] += g5[ix+i] * g18[iy+i] * g8[iz+i]; -s[139] += g4[ix+i] * g19[iy+i] * g8[iz+i]; -s[140] += g4[ix+i] * g18[iy+i] * g9[iz+i]; -s[141] += g5[ix+i] * g16[iy+i] * g10[iz+i]; -s[142] += g4[ix+i] * g17[iy+i] * g10[iz+i]; -s[143] += g4[ix+i] * g16[iy+i] * g11[iz+i]; -s[144] += g3[ix+i] * g20[iy+i] * g8[iz+i]; -s[145] += g2[ix+i] * g21[iy+i] * g8[iz+i]; -s[146] += g2[ix+i] * g20[iy+i] * g9[iz+i]; -s[147] += g1[ix+i] * g22[iy+i] * g8[iz+i]; -s[148] += g0[ix+i] * g23[iy+i] * g8[iz+i]; -s[149] += g0[ix+i] * g22[iy+i] * g9[iz+i]; -s[150] += g1[ix+i] * g20[iy+i] * g10[iz+i]; -s[151] += g0[ix+i] * g21[iy+i] * g10[iz+i]; -s[152] += g0[ix+i] * g20[iy+i] * g11[iz+i]; -s[153] += g3[ix+i] * g16[iy+i] * g12[iz+i]; -s[154] += g2[ix+i] * g17[iy+i] * g12[iz+i]; -s[155] += g2[ix+i] * g16[iy+i] * g13[iz+i]; -s[156] += g1[ix+i] * g18[iy+i] * g12[iz+i]; -s[157] += g0[ix+i] * g19[iy+i] * g12[iz+i]; -s[158] += g0[ix+i] * g18[iy+i] * g13[iz+i]; -s[159] += g1[ix+i] * g16[iy+i] * g14[iz+i]; -s[160] += g0[ix+i] * g17[iy+i] * g14[iz+i]; -s[161] += g0[ix+i] * g16[iy+i] * g15[iz+i]; -s[162] += g15[ix+i] * g0[iy+i] * g16[iz+i]; -s[163] += g14[ix+i] * g1[iy+i] * g16[iz+i]; -s[164] += g14[ix+i] * g0[iy+i] * g17[iz+i]; -s[165] += g13[ix+i] * g2[iy+i] * g16[iz+i]; -s[166] += g12[ix+i] * g3[iy+i] * g16[iz+i]; -s[167] += g12[ix+i] * g2[iy+i] * g17[iz+i]; -s[168] += g13[ix+i] * g0[iy+i] * g18[iz+i]; -s[169] += g12[ix+i] * g1[iy+i] * g18[iz+i]; -s[170] += g12[ix+i] * g0[iy+i] * g19[iz+i]; -s[171] += g11[ix+i] * g4[iy+i] * g16[iz+i]; -s[172] += g10[ix+i] * g5[iy+i] * g16[iz+i]; -s[173] += g10[ix+i] * g4[iy+i] * g17[iz+i]; -s[174] += g9[ix+i] * g6[iy+i] * g16[iz+i]; -s[175] += g8[ix+i] * g7[iy+i] * g16[iz+i]; -s[176] += g8[ix+i] * g6[iy+i] * g17[iz+i]; -s[177] += g9[ix+i] * g4[iy+i] * g18[iz+i]; -s[178] += g8[ix+i] * g5[iy+i] * g18[iz+i]; -s[179] += g8[ix+i] * g4[iy+i] * g19[iz+i]; -s[180] += g11[ix+i] * g0[iy+i] * g20[iz+i]; -s[181] += g10[ix+i] * g1[iy+i] * g20[iz+i]; -s[182] += g10[ix+i] * g0[iy+i] * g21[iz+i]; -s[183] += g9[ix+i] * g2[iy+i] * g20[iz+i]; -s[184] += g8[ix+i] * g3[iy+i] * g20[iz+i]; -s[185] += g8[ix+i] * g2[iy+i] * g21[iz+i]; -s[186] += g9[ix+i] * g0[iy+i] * g22[iz+i]; -s[187] += g8[ix+i] * g1[iy+i] * g22[iz+i]; -s[188] += g8[ix+i] * g0[iy+i] * g23[iz+i]; -s[189] += g7[ix+i] * g8[iy+i] * g16[iz+i]; -s[190] += g6[ix+i] * g9[iy+i] * g16[iz+i]; -s[191] += g6[ix+i] * g8[iy+i] * g17[iz+i]; -s[192] += g5[ix+i] * g10[iy+i] * g16[iz+i]; -s[193] += g4[ix+i] * g11[iy+i] * g16[iz+i]; -s[194] += g4[ix+i] * g10[iy+i] * g17[iz+i]; -s[195] += g5[ix+i] * g8[iy+i] * g18[iz+i]; -s[196] += g4[ix+i] * g9[iy+i] * g18[iz+i]; -s[197] += g4[ix+i] * g8[iy+i] * g19[iz+i]; -s[198] += g3[ix+i] * g12[iy+i] * g16[iz+i]; -s[199] += g2[ix+i] * g13[iy+i] * g16[iz+i]; -s[200] += g2[ix+i] * g12[iy+i] * g17[iz+i]; -s[201] += g1[ix+i] * g14[iy+i] * g16[iz+i]; -s[202] += g0[ix+i] * g15[iy+i] * g16[iz+i]; -s[203] += g0[ix+i] * g14[iy+i] * g17[iz+i]; -s[204] += g1[ix+i] * g12[iy+i] * g18[iz+i]; -s[205] += g0[ix+i] * g13[iy+i] * g18[iz+i]; -s[206] += g0[ix+i] * g12[iy+i] * g19[iz+i]; -s[207] += g3[ix+i] * g8[iy+i] * g20[iz+i]; -s[208] += g2[ix+i] * g9[iy+i] * g20[iz+i]; -s[209] += g2[ix+i] * g8[iy+i] * g21[iz+i]; -s[210] += g1[ix+i] * g10[iy+i] * g20[iz+i]; -s[211] += g0[ix+i] * g11[iy+i] * g20[iz+i]; -s[212] += g0[ix+i] * g10[iy+i] * g21[iz+i]; -s[213] += g1[ix+i] * g8[iy+i] * g22[iz+i]; -s[214] += g0[ix+i] * g9[iy+i] * g22[iz+i]; -s[215] += g0[ix+i] * g8[iy+i] * g23[iz+i]; -s[216] += g7[ix+i] * g0[iy+i] * g24[iz+i]; -s[217] += g6[ix+i] * g1[iy+i] * g24[iz+i]; -s[218] += g6[ix+i] * g0[iy+i] * g25[iz+i]; -s[219] += g5[ix+i] * g2[iy+i] * g24[iz+i]; -s[220] += g4[ix+i] * g3[iy+i] * g24[iz+i]; -s[221] += g4[ix+i] * g2[iy+i] * g25[iz+i]; -s[222] += g5[ix+i] * g0[iy+i] * g26[iz+i]; -s[223] += g4[ix+i] * g1[iy+i] * g26[iz+i]; -s[224] += g4[ix+i] * g0[iy+i] * g27[iz+i]; -s[225] += g3[ix+i] * g4[iy+i] * g24[iz+i]; -s[226] += g2[ix+i] * g5[iy+i] * g24[iz+i]; -s[227] += g2[ix+i] * g4[iy+i] * g25[iz+i]; -s[228] += g1[ix+i] * g6[iy+i] * g24[iz+i]; -s[229] += g0[ix+i] * g7[iy+i] * g24[iz+i]; -s[230] += g0[ix+i] * g6[iy+i] * g25[iz+i]; -s[231] += g1[ix+i] * g4[iy+i] * g26[iz+i]; -s[232] += g0[ix+i] * g5[iy+i] * g26[iz+i]; -s[233] += g0[ix+i] * g4[iy+i] * g27[iz+i]; -s[234] += g3[ix+i] * g0[iy+i] * g28[iz+i]; -s[235] += g2[ix+i] * g1[iy+i] * g28[iz+i]; -s[236] += g2[ix+i] * g0[iy+i] * g29[iz+i]; -s[237] += g1[ix+i] * g2[iy+i] * g28[iz+i]; -s[238] += g0[ix+i] * g3[iy+i] * g28[iz+i]; -s[239] += g0[ix+i] * g2[iy+i] * g29[iz+i]; -s[240] += g1[ix+i] * g0[iy+i] * g30[iz+i]; -s[241] += g0[ix+i] * g1[iy+i] * g30[iz+i]; -s[242] += g0[ix+i] * g0[iy+i] * g31[iz+i]; -} -if (gout_empty) { -gout[n*48+0] = + s[104] - s[176] - s[106] + s[178]; -gout[n*48+1] = + s[167] - s[23] - s[169] + s[25]; -gout[n*48+2] = + s[14] - s[86] - s[16] + s[88]; -gout[n*48+3] = + s[5] + s[95] + s[185] - s[7] - s[97] - s[187]; -gout[n*48+4] = + s[105] - s[177] - s[101] + s[173]; -gout[n*48+5] = + s[168] - s[24] - s[164] + s[20]; -gout[n*48+6] = + s[15] - s[87] - s[11] + s[83]; -gout[n*48+7] = + s[6] + s[96] + s[186] - s[2] - s[92] - s[182]; -gout[n*48+8] = + s[100] - s[172] - s[102] + s[174]; -gout[n*48+9] = + s[163] - s[19] - s[165] + s[21]; -gout[n*48+10] = + s[10] - s[82] - s[12] + s[84]; -gout[n*48+11] = + s[1] + s[91] + s[181] - s[3] - s[93] - s[183]; -gout[n*48+12] = + s[99] - s[171] + s[103] - s[175] + s[107] - s[179]; -gout[n*48+13] = + s[162] - s[18] + s[166] - s[22] + s[170] - s[26]; -gout[n*48+14] = + s[9] - s[81] + s[13] - s[85] + s[17] - s[89]; -gout[n*48+15] = + s[0] + s[90] + s[180] + s[4] + s[94] + s[184] + s[8] + s[98] + s[188]; -gout[n*48+16] = + s[131] - s[203] - s[133] + s[205]; -gout[n*48+17] = + s[194] - s[50] - s[196] + s[52]; -gout[n*48+18] = + s[41] - s[113] - s[43] + s[115]; -gout[n*48+19] = + s[32] + s[122] + s[212] - s[34] - s[124] - s[214]; -gout[n*48+20] = + s[132] - s[204] - s[128] + s[200]; -gout[n*48+21] = + s[195] - s[51] - s[191] + s[47]; -gout[n*48+22] = + s[42] - s[114] - s[38] + s[110]; -gout[n*48+23] = + s[33] + s[123] + s[213] - s[29] - s[119] - s[209]; -gout[n*48+24] = + s[127] - s[199] - s[129] + s[201]; -gout[n*48+25] = + s[190] - s[46] - s[192] + s[48]; -gout[n*48+26] = + s[37] - s[109] - s[39] + s[111]; -gout[n*48+27] = + s[28] + s[118] + s[208] - s[30] - s[120] - s[210]; -gout[n*48+28] = + s[126] - s[198] + s[130] - s[202] + s[134] - s[206]; -gout[n*48+29] = + s[189] - s[45] + s[193] - s[49] + s[197] - s[53]; -gout[n*48+30] = + s[36] - s[108] + s[40] - s[112] + s[44] - s[116]; -gout[n*48+31] = + s[27] + s[117] + s[207] + s[31] + s[121] + s[211] + s[35] + s[125] + s[215]; -gout[n*48+32] = + s[158] - s[230] - s[160] + s[232]; -gout[n*48+33] = + s[221] - s[77] - s[223] + s[79]; -gout[n*48+34] = + s[68] - s[140] - s[70] + s[142]; -gout[n*48+35] = + s[59] + s[149] + s[239] - s[61] - s[151] - s[241]; -gout[n*48+36] = + s[159] - s[231] - s[155] + s[227]; -gout[n*48+37] = + s[222] - s[78] - s[218] + s[74]; -gout[n*48+38] = + s[69] - s[141] - s[65] + s[137]; -gout[n*48+39] = + s[60] + s[150] + s[240] - s[56] - s[146] - s[236]; -gout[n*48+40] = + s[154] - s[226] - s[156] + s[228]; -gout[n*48+41] = + s[217] - s[73] - s[219] + s[75]; -gout[n*48+42] = + s[64] - s[136] - s[66] + s[138]; -gout[n*48+43] = + s[55] + s[145] + s[235] - s[57] - s[147] - s[237]; -gout[n*48+44] = + s[153] - s[225] + s[157] - s[229] + s[161] - s[233]; -gout[n*48+45] = + s[216] - s[72] + s[220] - s[76] + s[224] - s[80]; -gout[n*48+46] = + s[63] - s[135] + s[67] - s[139] + s[71] - s[143]; -gout[n*48+47] = + s[54] + s[144] + s[234] + s[58] + s[148] + s[238] + s[62] + s[152] + s[242]; -} else { -gout[n*48+0] += + s[104] - s[176] - s[106] + s[178]; -gout[n*48+1] += + s[167] - s[23] - s[169] + s[25]; -gout[n*48+2] += + s[14] - s[86] - s[16] + s[88]; -gout[n*48+3] += + s[5] + s[95] + s[185] - s[7] - s[97] - s[187]; -gout[n*48+4] += + s[105] - s[177] - s[101] + s[173]; -gout[n*48+5] += + s[168] - s[24] - s[164] + s[20]; -gout[n*48+6] += + s[15] - s[87] - s[11] + s[83]; -gout[n*48+7] += + s[6] + s[96] + s[186] - s[2] - s[92] - s[182]; -gout[n*48+8] += + s[100] - s[172] - s[102] + s[174]; -gout[n*48+9] += + s[163] - s[19] - s[165] + s[21]; -gout[n*48+10] += + s[10] - s[82] - s[12] + s[84]; -gout[n*48+11] += + s[1] + s[91] + s[181] - s[3] - s[93] - s[183]; -gout[n*48+12] += + s[99] - s[171] + s[103] - s[175] + s[107] - s[179]; -gout[n*48+13] += + s[162] - s[18] + s[166] - s[22] + s[170] - s[26]; -gout[n*48+14] += + s[9] - s[81] + s[13] - s[85] + s[17] - s[89]; -gout[n*48+15] += + s[0] + s[90] + s[180] + s[4] + s[94] + s[184] + s[8] + s[98] + s[188]; -gout[n*48+16] += + s[131] - s[203] - s[133] + s[205]; -gout[n*48+17] += + s[194] - s[50] - s[196] + s[52]; -gout[n*48+18] += + s[41] - s[113] - s[43] + s[115]; -gout[n*48+19] += + s[32] + s[122] + s[212] - s[34] - s[124] - s[214]; -gout[n*48+20] += + s[132] - s[204] - s[128] + s[200]; -gout[n*48+21] += + s[195] - s[51] - s[191] + s[47]; -gout[n*48+22] += + s[42] - s[114] - s[38] + s[110]; -gout[n*48+23] += + s[33] + s[123] + s[213] - s[29] - s[119] - s[209]; -gout[n*48+24] += + s[127] - s[199] - s[129] + s[201]; -gout[n*48+25] += + s[190] - s[46] - s[192] + s[48]; -gout[n*48+26] += + s[37] - s[109] - s[39] + s[111]; -gout[n*48+27] += + s[28] + s[118] + s[208] - s[30] - s[120] - s[210]; -gout[n*48+28] += + s[126] - s[198] + s[130] - s[202] + s[134] - s[206]; -gout[n*48+29] += + s[189] - s[45] + s[193] - s[49] + s[197] - s[53]; -gout[n*48+30] += + s[36] - s[108] + s[40] - s[112] + s[44] - s[116]; -gout[n*48+31] += + s[27] + s[117] + s[207] + s[31] + s[121] + s[211] + s[35] + s[125] + s[215]; -gout[n*48+32] += + s[158] - s[230] - s[160] + s[232]; -gout[n*48+33] += + s[221] - s[77] - s[223] + s[79]; -gout[n*48+34] += + s[68] - s[140] - s[70] + s[142]; -gout[n*48+35] += + s[59] + s[149] + s[239] - s[61] - s[151] - s[241]; -gout[n*48+36] += + s[159] - s[231] - s[155] + s[227]; -gout[n*48+37] += + s[222] - s[78] - s[218] + s[74]; -gout[n*48+38] += + s[69] - s[141] - s[65] + s[137]; -gout[n*48+39] += + s[60] + s[150] + s[240] - s[56] - s[146] - s[236]; -gout[n*48+40] += + s[154] - s[226] - s[156] + s[228]; -gout[n*48+41] += + s[217] - s[73] - s[219] + s[75]; -gout[n*48+42] += + s[64] - s[136] - s[66] + s[138]; -gout[n*48+43] += + s[55] + s[145] + s[235] - s[57] - s[147] - s[237]; -gout[n*48+44] += + s[153] - s[225] + s[157] - s[229] + s[161] - s[233]; -gout[n*48+45] += + s[216] - s[72] + s[220] - s[76] + s[224] - s[80]; -gout[n*48+46] += + s[63] - s[135] + s[67] - s[139] + s[71] - s[143]; -gout[n*48+47] += + s[54] + s[144] + s[234] + s[58] + s[148] + s[238] + s[62] + s[152] + s[242]; -}}} -void int2e_ipspsp1spsp2_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { -FINT ng[] = {2, 1, 1, 1, 5, 4, 4, 3}; -CINTall_2e_optimizer(opt, ng, atm, natm, bas, nbas, env); -} -CACHE_SIZE_T int2e_ipspsp1spsp2_cart(dtype *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { -FINT ng[] = {2, 1, 1, 1, 5, 4, 4, 3}; -CINTEnvVars envs; -CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -envs.f_gout = &CINTgout2e_int2e_ipspsp1spsp2; -return CINT2e_drv(out, dims, &envs, opt, cache, &c2s_cart_2e1); -} -CACHE_SIZE_T int2e_ipspsp1spsp2_sph(dtype *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { -FINT ng[] = {2, 1, 1, 1, 5, 4, 4, 3}; -CINTEnvVars envs; -CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -envs.f_gout = &CINTgout2e_int2e_ipspsp1spsp2; -return CINT2e_drv(out, dims, &envs, opt, cache, &c2s_sph_2e1); -} -CACHE_SIZE_T int2e_ipspsp1spsp2_spinor(dtype *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { -FINT ng[] = {2, 1, 1, 1, 5, 4, 4, 3}; -CINTEnvVars envs; -CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -envs.f_gout = &CINTgout2e_int2e_ipspsp1spsp2; -return CINT2e_spinor_drv(out, dims, &envs, opt, cache, &c2s_si_2e1, &c2s_si_2e2); -} -ALL_CINT(int2e_ipspsp1spsp2) -ALL_CINT_FORTRAN_(int2e_ipspsp1spsp2) - -void CINTgout2e_int2e_ipsrsr1(dtype *gout, -dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { -FINT nf = envs->nf; -FINT nrys_roots = envs->nrys_roots; -FINT ix, iy, iz, i, n; -dtype *g0 = g; -dtype *g1 = g0 + envs->g_size * 3; -dtype *g2 = g1 + envs->g_size * 3; -dtype *g3 = g2 + envs->g_size * 3; -dtype *g4 = g3 + envs->g_size * 3; -dtype *g5 = g4 + envs->g_size * 3; -dtype *g6 = g5 + envs->g_size * 3; -dtype *g7 = g6 + envs->g_size * 3; -G2E_R_J(g1, g0, envs->i_l+2, envs->j_l+0, envs->k_l, envs->l_l); -G2E_D_I(g2, g0, envs->i_l+1, envs->j_l, envs->k_l, envs->l_l); -G2E_D_I(g3, g1, envs->i_l+1, envs->j_l, envs->k_l, envs->l_l); -G2E_R_I(g4, g0, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); -G2E_R_I(g5, g1, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); -G2E_R_I(g6, g2, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); -G2E_R_I(g7, g3, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); -dtype s[27]; -for (n = 0; n < nf; n++) { -ix = idx[0+n*3]; -iy = idx[1+n*3]; -iz = idx[2+n*3]; -for (i = 0; i < 27; i++) { s[i] = 0; } -for (i = 0; i < nrys_roots; i++) { -s[0] += g7[ix+i] * g0[iy+i] * g0[iz+i]; -s[1] += g6[ix+i] * g1[iy+i] * g0[iz+i]; -s[2] += g6[ix+i] * g0[iy+i] * g1[iz+i]; -s[3] += g5[ix+i] * g2[iy+i] * g0[iz+i]; -s[4] += g4[ix+i] * g3[iy+i] * g0[iz+i]; -s[5] += g4[ix+i] * g2[iy+i] * g1[iz+i]; -s[6] += g5[ix+i] * g0[iy+i] * g2[iz+i]; -s[7] += g4[ix+i] * g1[iy+i] * g2[iz+i]; -s[8] += g4[ix+i] * g0[iy+i] * g3[iz+i]; -s[9] += g3[ix+i] * g4[iy+i] * g0[iz+i]; -s[10] += g2[ix+i] * g5[iy+i] * g0[iz+i]; -s[11] += g2[ix+i] * g4[iy+i] * g1[iz+i]; -s[12] += g1[ix+i] * g6[iy+i] * g0[iz+i]; -s[13] += g0[ix+i] * g7[iy+i] * g0[iz+i]; -s[14] += g0[ix+i] * g6[iy+i] * g1[iz+i]; -s[15] += g1[ix+i] * g4[iy+i] * g2[iz+i]; -s[16] += g0[ix+i] * g5[iy+i] * g2[iz+i]; -s[17] += g0[ix+i] * g4[iy+i] * g3[iz+i]; -s[18] += g3[ix+i] * g0[iy+i] * g4[iz+i]; -s[19] += g2[ix+i] * g1[iy+i] * g4[iz+i]; -s[20] += g2[ix+i] * g0[iy+i] * g5[iz+i]; -s[21] += g1[ix+i] * g2[iy+i] * g4[iz+i]; -s[22] += g0[ix+i] * g3[iy+i] * g4[iz+i]; -s[23] += g0[ix+i] * g2[iy+i] * g5[iz+i]; -s[24] += g1[ix+i] * g0[iy+i] * g6[iz+i]; -s[25] += g0[ix+i] * g1[iy+i] * g6[iz+i]; -s[26] += g0[ix+i] * g0[iy+i] * g7[iz+i]; -} -if (gout_empty) { -gout[n*12+0] = + s[11] - s[19]; -gout[n*12+1] = + s[18] - s[2]; -gout[n*12+2] = + s[1] - s[9]; -gout[n*12+3] = + s[0] + s[10] + s[20]; -gout[n*12+4] = + s[14] - s[22]; -gout[n*12+5] = + s[21] - s[5]; -gout[n*12+6] = + s[4] - s[12]; -gout[n*12+7] = + s[3] + s[13] + s[23]; -gout[n*12+8] = + s[17] - s[25]; -gout[n*12+9] = + s[24] - s[8]; -gout[n*12+10] = + s[7] - s[15]; -gout[n*12+11] = + s[6] + s[16] + s[26]; -} else { -gout[n*12+0] += + s[11] - s[19]; -gout[n*12+1] += + s[18] - s[2]; -gout[n*12+2] += + s[1] - s[9]; -gout[n*12+3] += + s[0] + s[10] + s[20]; -gout[n*12+4] += + s[14] - s[22]; -gout[n*12+5] += + s[21] - s[5]; -gout[n*12+6] += + s[4] - s[12]; -gout[n*12+7] += + s[3] + s[13] + s[23]; -gout[n*12+8] += + s[17] - s[25]; -gout[n*12+9] += + s[24] - s[8]; -gout[n*12+10] += + s[7] - s[15]; -gout[n*12+11] += + s[6] + s[16] + s[26]; -}}} -void int2e_ipsrsr1_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { -FINT ng[] = {2, 1, 0, 0, 3, 4, 1, 3}; -CINTall_2e_optimizer(opt, ng, atm, natm, bas, nbas, env); -} -CACHE_SIZE_T int2e_ipsrsr1_cart(dtype *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { -FINT ng[] = {2, 1, 0, 0, 3, 4, 1, 3}; -CINTEnvVars envs; -CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -envs.f_gout = &CINTgout2e_int2e_ipsrsr1; -return CINT2e_drv(out, dims, &envs, opt, cache, &c2s_cart_2e1); -} -CACHE_SIZE_T int2e_ipsrsr1_sph(dtype *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { -FINT ng[] = {2, 1, 0, 0, 3, 4, 1, 3}; -CINTEnvVars envs; -CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -envs.f_gout = &CINTgout2e_int2e_ipsrsr1; -return CINT2e_drv(out, dims, &envs, opt, cache, &c2s_sph_2e1); -} -CACHE_SIZE_T int2e_ipsrsr1_spinor(dtype *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { -FINT ng[] = {2, 1, 0, 0, 3, 4, 1, 3}; -CINTEnvVars envs; -CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -envs.f_gout = &CINTgout2e_int2e_ipsrsr1; -return CINT2e_spinor_drv(out, dims, &envs, opt, cache, &c2s_si_2e1, &c2s_sf_2e2); -} -ALL_CINT(int2e_ipsrsr1) -ALL_CINT_FORTRAN_(int2e_ipsrsr1) - -void CINTgout2e_int2e_ip1srsr2(dtype *gout, -dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { -FINT nf = envs->nf; -FINT nrys_roots = envs->nrys_roots; -FINT ix, iy, iz, i, n; -dtype *g0 = g; -dtype *g1 = g0 + envs->g_size * 3; -dtype *g2 = g1 + envs->g_size * 3; -dtype *g3 = g2 + envs->g_size * 3; -dtype *g4 = g3 + envs->g_size * 3; -dtype *g5 = g4 + envs->g_size * 3; -dtype *g6 = g5 + envs->g_size * 3; -dtype *g7 = g6 + envs->g_size * 3; -G2E_R_L(g1, g0, envs->i_l+1, envs->j_l+0, envs->k_l+1, envs->l_l+0); -G2E_R_K(g2, g0, envs->i_l+1, envs->j_l+0, envs->k_l+0, envs->l_l); -G2E_R_K(g3, g1, envs->i_l+1, envs->j_l+0, envs->k_l+0, envs->l_l); -G2E_D_I(g4, g0, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); -G2E_D_I(g5, g1, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); -G2E_D_I(g6, g2, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); -G2E_D_I(g7, g3, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); -dtype s[27]; -for (n = 0; n < nf; n++) { -ix = idx[0+n*3]; -iy = idx[1+n*3]; -iz = idx[2+n*3]; -for (i = 0; i < 27; i++) { s[i] = 0; } -for (i = 0; i < nrys_roots; i++) { -s[0] += g7[ix+i] * g0[iy+i] * g0[iz+i]; -s[1] += g6[ix+i] * g1[iy+i] * g0[iz+i]; -s[2] += g6[ix+i] * g0[iy+i] * g1[iz+i]; -s[3] += g5[ix+i] * g2[iy+i] * g0[iz+i]; -s[4] += g4[ix+i] * g3[iy+i] * g0[iz+i]; -s[5] += g4[ix+i] * g2[iy+i] * g1[iz+i]; -s[6] += g5[ix+i] * g0[iy+i] * g2[iz+i]; -s[7] += g4[ix+i] * g1[iy+i] * g2[iz+i]; -s[8] += g4[ix+i] * g0[iy+i] * g3[iz+i]; -s[9] += g3[ix+i] * g4[iy+i] * g0[iz+i]; -s[10] += g2[ix+i] * g5[iy+i] * g0[iz+i]; -s[11] += g2[ix+i] * g4[iy+i] * g1[iz+i]; -s[12] += g1[ix+i] * g6[iy+i] * g0[iz+i]; -s[13] += g0[ix+i] * g7[iy+i] * g0[iz+i]; -s[14] += g0[ix+i] * g6[iy+i] * g1[iz+i]; -s[15] += g1[ix+i] * g4[iy+i] * g2[iz+i]; -s[16] += g0[ix+i] * g5[iy+i] * g2[iz+i]; -s[17] += g0[ix+i] * g4[iy+i] * g3[iz+i]; -s[18] += g3[ix+i] * g0[iy+i] * g4[iz+i]; -s[19] += g2[ix+i] * g1[iy+i] * g4[iz+i]; -s[20] += g2[ix+i] * g0[iy+i] * g5[iz+i]; -s[21] += g1[ix+i] * g2[iy+i] * g4[iz+i]; -s[22] += g0[ix+i] * g3[iy+i] * g4[iz+i]; -s[23] += g0[ix+i] * g2[iy+i] * g5[iz+i]; -s[24] += g1[ix+i] * g0[iy+i] * g6[iz+i]; -s[25] += g0[ix+i] * g1[iy+i] * g6[iz+i]; -s[26] += g0[ix+i] * g0[iy+i] * g7[iz+i]; -} -if (gout_empty) { -gout[n*12+0] = + s[5] - s[7]; -gout[n*12+1] = + s[6] - s[2]; -gout[n*12+2] = + s[1] - s[3]; -gout[n*12+3] = + s[0] + s[4] + s[8]; -gout[n*12+4] = + s[14] - s[16]; -gout[n*12+5] = + s[15] - s[11]; -gout[n*12+6] = + s[10] - s[12]; -gout[n*12+7] = + s[9] + s[13] + s[17]; -gout[n*12+8] = + s[23] - s[25]; -gout[n*12+9] = + s[24] - s[20]; -gout[n*12+10] = + s[19] - s[21]; -gout[n*12+11] = + s[18] + s[22] + s[26]; -} else { -gout[n*12+0] += + s[5] - s[7]; -gout[n*12+1] += + s[6] - s[2]; -gout[n*12+2] += + s[1] - s[3]; -gout[n*12+3] += + s[0] + s[4] + s[8]; -gout[n*12+4] += + s[14] - s[16]; -gout[n*12+5] += + s[15] - s[11]; -gout[n*12+6] += + s[10] - s[12]; -gout[n*12+7] += + s[9] + s[13] + s[17]; -gout[n*12+8] += + s[23] - s[25]; -gout[n*12+9] += + s[24] - s[20]; -gout[n*12+10] += + s[19] - s[21]; -gout[n*12+11] += + s[18] + s[22] + s[26]; -}}} -void int2e_ip1srsr2_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { -FINT ng[] = {1, 0, 1, 1, 3, 1, 4, 3}; -CINTall_2e_optimizer(opt, ng, atm, natm, bas, nbas, env); -} -CACHE_SIZE_T int2e_ip1srsr2_cart(dtype *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { -FINT ng[] = {1, 0, 1, 1, 3, 1, 4, 3}; -CINTEnvVars envs; -CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -envs.f_gout = &CINTgout2e_int2e_ip1srsr2; -return CINT2e_drv(out, dims, &envs, opt, cache, &c2s_cart_2e1); -} -CACHE_SIZE_T int2e_ip1srsr2_sph(dtype *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { -FINT ng[] = {1, 0, 1, 1, 3, 1, 4, 3}; -CINTEnvVars envs; -CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -envs.f_gout = &CINTgout2e_int2e_ip1srsr2; -return CINT2e_drv(out, dims, &envs, opt, cache, &c2s_sph_2e1); -} -CACHE_SIZE_T int2e_ip1srsr2_spinor(dtype *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { -FINT ng[] = {1, 0, 1, 1, 3, 1, 4, 3}; -CINTEnvVars envs; -CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -envs.f_gout = &CINTgout2e_int2e_ip1srsr2; -return CINT2e_spinor_drv(out, dims, &envs, opt, cache, &c2s_sf_2e1, &c2s_si_2e2); -} -ALL_CINT(int2e_ip1srsr2) -ALL_CINT_FORTRAN_(int2e_ip1srsr2) - -void CINTgout2e_int2e_ipsrsr1srsr2(dtype *gout, -dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty) { -FINT nf = envs->nf; -FINT nrys_roots = envs->nrys_roots; -FINT ix, iy, iz, i, n; -dtype *g0 = g; -dtype *g1 = g0 + envs->g_size * 3; -dtype *g2 = g1 + envs->g_size * 3; -dtype *g3 = g2 + envs->g_size * 3; -dtype *g4 = g3 + envs->g_size * 3; -dtype *g5 = g4 + envs->g_size * 3; -dtype *g6 = g5 + envs->g_size * 3; -dtype *g7 = g6 + envs->g_size * 3; -dtype *g8 = g7 + envs->g_size * 3; -dtype *g9 = g8 + envs->g_size * 3; -dtype *g10 = g9 + envs->g_size * 3; -dtype *g11 = g10 + envs->g_size * 3; -dtype *g12 = g11 + envs->g_size * 3; -dtype *g13 = g12 + envs->g_size * 3; -dtype *g14 = g13 + envs->g_size * 3; -dtype *g15 = g14 + envs->g_size * 3; -dtype *g16 = g15 + envs->g_size * 3; -dtype *g17 = g16 + envs->g_size * 3; -dtype *g18 = g17 + envs->g_size * 3; -dtype *g19 = g18 + envs->g_size * 3; -dtype *g20 = g19 + envs->g_size * 3; -dtype *g21 = g20 + envs->g_size * 3; -dtype *g22 = g21 + envs->g_size * 3; -dtype *g23 = g22 + envs->g_size * 3; -dtype *g24 = g23 + envs->g_size * 3; -dtype *g25 = g24 + envs->g_size * 3; -dtype *g26 = g25 + envs->g_size * 3; -dtype *g27 = g26 + envs->g_size * 3; -dtype *g28 = g27 + envs->g_size * 3; -dtype *g29 = g28 + envs->g_size * 3; -dtype *g30 = g29 + envs->g_size * 3; -dtype *g31 = g30 + envs->g_size * 3; -G2E_R_L(g1, g0, envs->i_l+2, envs->j_l+1, envs->k_l+1, envs->l_l+0); -G2E_R_K(g2, g0, envs->i_l+2, envs->j_l+1, envs->k_l+0, envs->l_l); -G2E_R_K(g3, g1, envs->i_l+2, envs->j_l+1, envs->k_l+0, envs->l_l); -G2E_R_J(g4, g0, envs->i_l+2, envs->j_l+0, envs->k_l, envs->l_l); -G2E_R_J(g5, g1, envs->i_l+2, envs->j_l+0, envs->k_l, envs->l_l); -G2E_R_J(g6, g2, envs->i_l+2, envs->j_l+0, envs->k_l, envs->l_l); -G2E_R_J(g7, g3, envs->i_l+2, envs->j_l+0, envs->k_l, envs->l_l); -G2E_D_I(g8, g0, envs->i_l+1, envs->j_l, envs->k_l, envs->l_l); -G2E_D_I(g9, g1, envs->i_l+1, envs->j_l, envs->k_l, envs->l_l); -G2E_D_I(g10, g2, envs->i_l+1, envs->j_l, envs->k_l, envs->l_l); -G2E_D_I(g11, g3, envs->i_l+1, envs->j_l, envs->k_l, envs->l_l); -G2E_D_I(g12, g4, envs->i_l+1, envs->j_l, envs->k_l, envs->l_l); -G2E_D_I(g13, g5, envs->i_l+1, envs->j_l, envs->k_l, envs->l_l); -G2E_D_I(g14, g6, envs->i_l+1, envs->j_l, envs->k_l, envs->l_l); -G2E_D_I(g15, g7, envs->i_l+1, envs->j_l, envs->k_l, envs->l_l); -G2E_R_I(g16, g0, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); -G2E_R_I(g17, g1, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); -G2E_R_I(g18, g2, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); -G2E_R_I(g19, g3, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); -G2E_R_I(g20, g4, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); -G2E_R_I(g21, g5, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); -G2E_R_I(g22, g6, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); -G2E_R_I(g23, g7, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); -G2E_R_I(g24, g8, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); -G2E_R_I(g25, g9, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); -G2E_R_I(g26, g10, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); -G2E_R_I(g27, g11, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); -G2E_R_I(g28, g12, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); -G2E_R_I(g29, g13, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); -G2E_R_I(g30, g14, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); -G2E_R_I(g31, g15, envs->i_l+0, envs->j_l, envs->k_l, envs->l_l); -dtype s[243]; -for (n = 0; n < nf; n++) { -ix = idx[0+n*3]; -iy = idx[1+n*3]; -iz = idx[2+n*3]; -for (i = 0; i < 243; i++) { s[i] = 0; } -for (i = 0; i < nrys_roots; i++) { -s[0] += g31[ix+i] * g0[iy+i] * g0[iz+i]; -s[1] += g30[ix+i] * g1[iy+i] * g0[iz+i]; -s[2] += g30[ix+i] * g0[iy+i] * g1[iz+i]; -s[3] += g29[ix+i] * g2[iy+i] * g0[iz+i]; -s[4] += g28[ix+i] * g3[iy+i] * g0[iz+i]; -s[5] += g28[ix+i] * g2[iy+i] * g1[iz+i]; -s[6] += g29[ix+i] * g0[iy+i] * g2[iz+i]; -s[7] += g28[ix+i] * g1[iy+i] * g2[iz+i]; -s[8] += g28[ix+i] * g0[iy+i] * g3[iz+i]; -s[9] += g27[ix+i] * g4[iy+i] * g0[iz+i]; -s[10] += g26[ix+i] * g5[iy+i] * g0[iz+i]; -s[11] += g26[ix+i] * g4[iy+i] * g1[iz+i]; -s[12] += g25[ix+i] * g6[iy+i] * g0[iz+i]; -s[13] += g24[ix+i] * g7[iy+i] * g0[iz+i]; -s[14] += g24[ix+i] * g6[iy+i] * g1[iz+i]; -s[15] += g25[ix+i] * g4[iy+i] * g2[iz+i]; -s[16] += g24[ix+i] * g5[iy+i] * g2[iz+i]; -s[17] += g24[ix+i] * g4[iy+i] * g3[iz+i]; -s[18] += g27[ix+i] * g0[iy+i] * g4[iz+i]; -s[19] += g26[ix+i] * g1[iy+i] * g4[iz+i]; -s[20] += g26[ix+i] * g0[iy+i] * g5[iz+i]; -s[21] += g25[ix+i] * g2[iy+i] * g4[iz+i]; -s[22] += g24[ix+i] * g3[iy+i] * g4[iz+i]; -s[23] += g24[ix+i] * g2[iy+i] * g5[iz+i]; -s[24] += g25[ix+i] * g0[iy+i] * g6[iz+i]; -s[25] += g24[ix+i] * g1[iy+i] * g6[iz+i]; -s[26] += g24[ix+i] * g0[iy+i] * g7[iz+i]; -s[27] += g23[ix+i] * g8[iy+i] * g0[iz+i]; -s[28] += g22[ix+i] * g9[iy+i] * g0[iz+i]; -s[29] += g22[ix+i] * g8[iy+i] * g1[iz+i]; -s[30] += g21[ix+i] * g10[iy+i] * g0[iz+i]; -s[31] += g20[ix+i] * g11[iy+i] * g0[iz+i]; -s[32] += g20[ix+i] * g10[iy+i] * g1[iz+i]; -s[33] += g21[ix+i] * g8[iy+i] * g2[iz+i]; -s[34] += g20[ix+i] * g9[iy+i] * g2[iz+i]; -s[35] += g20[ix+i] * g8[iy+i] * g3[iz+i]; -s[36] += g19[ix+i] * g12[iy+i] * g0[iz+i]; -s[37] += g18[ix+i] * g13[iy+i] * g0[iz+i]; -s[38] += g18[ix+i] * g12[iy+i] * g1[iz+i]; -s[39] += g17[ix+i] * g14[iy+i] * g0[iz+i]; -s[40] += g16[ix+i] * g15[iy+i] * g0[iz+i]; -s[41] += g16[ix+i] * g14[iy+i] * g1[iz+i]; -s[42] += g17[ix+i] * g12[iy+i] * g2[iz+i]; -s[43] += g16[ix+i] * g13[iy+i] * g2[iz+i]; -s[44] += g16[ix+i] * g12[iy+i] * g3[iz+i]; -s[45] += g19[ix+i] * g8[iy+i] * g4[iz+i]; -s[46] += g18[ix+i] * g9[iy+i] * g4[iz+i]; -s[47] += g18[ix+i] * g8[iy+i] * g5[iz+i]; -s[48] += g17[ix+i] * g10[iy+i] * g4[iz+i]; -s[49] += g16[ix+i] * g11[iy+i] * g4[iz+i]; -s[50] += g16[ix+i] * g10[iy+i] * g5[iz+i]; -s[51] += g17[ix+i] * g8[iy+i] * g6[iz+i]; -s[52] += g16[ix+i] * g9[iy+i] * g6[iz+i]; -s[53] += g16[ix+i] * g8[iy+i] * g7[iz+i]; -s[54] += g23[ix+i] * g0[iy+i] * g8[iz+i]; -s[55] += g22[ix+i] * g1[iy+i] * g8[iz+i]; -s[56] += g22[ix+i] * g0[iy+i] * g9[iz+i]; -s[57] += g21[ix+i] * g2[iy+i] * g8[iz+i]; -s[58] += g20[ix+i] * g3[iy+i] * g8[iz+i]; -s[59] += g20[ix+i] * g2[iy+i] * g9[iz+i]; -s[60] += g21[ix+i] * g0[iy+i] * g10[iz+i]; -s[61] += g20[ix+i] * g1[iy+i] * g10[iz+i]; -s[62] += g20[ix+i] * g0[iy+i] * g11[iz+i]; -s[63] += g19[ix+i] * g4[iy+i] * g8[iz+i]; -s[64] += g18[ix+i] * g5[iy+i] * g8[iz+i]; -s[65] += g18[ix+i] * g4[iy+i] * g9[iz+i]; -s[66] += g17[ix+i] * g6[iy+i] * g8[iz+i]; -s[67] += g16[ix+i] * g7[iy+i] * g8[iz+i]; -s[68] += g16[ix+i] * g6[iy+i] * g9[iz+i]; -s[69] += g17[ix+i] * g4[iy+i] * g10[iz+i]; -s[70] += g16[ix+i] * g5[iy+i] * g10[iz+i]; -s[71] += g16[ix+i] * g4[iy+i] * g11[iz+i]; -s[72] += g19[ix+i] * g0[iy+i] * g12[iz+i]; -s[73] += g18[ix+i] * g1[iy+i] * g12[iz+i]; -s[74] += g18[ix+i] * g0[iy+i] * g13[iz+i]; -s[75] += g17[ix+i] * g2[iy+i] * g12[iz+i]; -s[76] += g16[ix+i] * g3[iy+i] * g12[iz+i]; -s[77] += g16[ix+i] * g2[iy+i] * g13[iz+i]; -s[78] += g17[ix+i] * g0[iy+i] * g14[iz+i]; -s[79] += g16[ix+i] * g1[iy+i] * g14[iz+i]; -s[80] += g16[ix+i] * g0[iy+i] * g15[iz+i]; -s[81] += g15[ix+i] * g16[iy+i] * g0[iz+i]; -s[82] += g14[ix+i] * g17[iy+i] * g0[iz+i]; -s[83] += g14[ix+i] * g16[iy+i] * g1[iz+i]; -s[84] += g13[ix+i] * g18[iy+i] * g0[iz+i]; -s[85] += g12[ix+i] * g19[iy+i] * g0[iz+i]; -s[86] += g12[ix+i] * g18[iy+i] * g1[iz+i]; -s[87] += g13[ix+i] * g16[iy+i] * g2[iz+i]; -s[88] += g12[ix+i] * g17[iy+i] * g2[iz+i]; -s[89] += g12[ix+i] * g16[iy+i] * g3[iz+i]; -s[90] += g11[ix+i] * g20[iy+i] * g0[iz+i]; -s[91] += g10[ix+i] * g21[iy+i] * g0[iz+i]; -s[92] += g10[ix+i] * g20[iy+i] * g1[iz+i]; -s[93] += g9[ix+i] * g22[iy+i] * g0[iz+i]; -s[94] += g8[ix+i] * g23[iy+i] * g0[iz+i]; -s[95] += g8[ix+i] * g22[iy+i] * g1[iz+i]; -s[96] += g9[ix+i] * g20[iy+i] * g2[iz+i]; -s[97] += g8[ix+i] * g21[iy+i] * g2[iz+i]; -s[98] += g8[ix+i] * g20[iy+i] * g3[iz+i]; -s[99] += g11[ix+i] * g16[iy+i] * g4[iz+i]; -s[100] += g10[ix+i] * g17[iy+i] * g4[iz+i]; -s[101] += g10[ix+i] * g16[iy+i] * g5[iz+i]; -s[102] += g9[ix+i] * g18[iy+i] * g4[iz+i]; -s[103] += g8[ix+i] * g19[iy+i] * g4[iz+i]; -s[104] += g8[ix+i] * g18[iy+i] * g5[iz+i]; -s[105] += g9[ix+i] * g16[iy+i] * g6[iz+i]; -s[106] += g8[ix+i] * g17[iy+i] * g6[iz+i]; -s[107] += g8[ix+i] * g16[iy+i] * g7[iz+i]; -s[108] += g7[ix+i] * g24[iy+i] * g0[iz+i]; -s[109] += g6[ix+i] * g25[iy+i] * g0[iz+i]; -s[110] += g6[ix+i] * g24[iy+i] * g1[iz+i]; -s[111] += g5[ix+i] * g26[iy+i] * g0[iz+i]; -s[112] += g4[ix+i] * g27[iy+i] * g0[iz+i]; -s[113] += g4[ix+i] * g26[iy+i] * g1[iz+i]; -s[114] += g5[ix+i] * g24[iy+i] * g2[iz+i]; -s[115] += g4[ix+i] * g25[iy+i] * g2[iz+i]; -s[116] += g4[ix+i] * g24[iy+i] * g3[iz+i]; -s[117] += g3[ix+i] * g28[iy+i] * g0[iz+i]; -s[118] += g2[ix+i] * g29[iy+i] * g0[iz+i]; -s[119] += g2[ix+i] * g28[iy+i] * g1[iz+i]; -s[120] += g1[ix+i] * g30[iy+i] * g0[iz+i]; -s[121] += g0[ix+i] * g31[iy+i] * g0[iz+i]; -s[122] += g0[ix+i] * g30[iy+i] * g1[iz+i]; -s[123] += g1[ix+i] * g28[iy+i] * g2[iz+i]; -s[124] += g0[ix+i] * g29[iy+i] * g2[iz+i]; -s[125] += g0[ix+i] * g28[iy+i] * g3[iz+i]; -s[126] += g3[ix+i] * g24[iy+i] * g4[iz+i]; -s[127] += g2[ix+i] * g25[iy+i] * g4[iz+i]; -s[128] += g2[ix+i] * g24[iy+i] * g5[iz+i]; -s[129] += g1[ix+i] * g26[iy+i] * g4[iz+i]; -s[130] += g0[ix+i] * g27[iy+i] * g4[iz+i]; -s[131] += g0[ix+i] * g26[iy+i] * g5[iz+i]; -s[132] += g1[ix+i] * g24[iy+i] * g6[iz+i]; -s[133] += g0[ix+i] * g25[iy+i] * g6[iz+i]; -s[134] += g0[ix+i] * g24[iy+i] * g7[iz+i]; -s[135] += g7[ix+i] * g16[iy+i] * g8[iz+i]; -s[136] += g6[ix+i] * g17[iy+i] * g8[iz+i]; -s[137] += g6[ix+i] * g16[iy+i] * g9[iz+i]; -s[138] += g5[ix+i] * g18[iy+i] * g8[iz+i]; -s[139] += g4[ix+i] * g19[iy+i] * g8[iz+i]; -s[140] += g4[ix+i] * g18[iy+i] * g9[iz+i]; -s[141] += g5[ix+i] * g16[iy+i] * g10[iz+i]; -s[142] += g4[ix+i] * g17[iy+i] * g10[iz+i]; -s[143] += g4[ix+i] * g16[iy+i] * g11[iz+i]; -s[144] += g3[ix+i] * g20[iy+i] * g8[iz+i]; -s[145] += g2[ix+i] * g21[iy+i] * g8[iz+i]; -s[146] += g2[ix+i] * g20[iy+i] * g9[iz+i]; -s[147] += g1[ix+i] * g22[iy+i] * g8[iz+i]; -s[148] += g0[ix+i] * g23[iy+i] * g8[iz+i]; -s[149] += g0[ix+i] * g22[iy+i] * g9[iz+i]; -s[150] += g1[ix+i] * g20[iy+i] * g10[iz+i]; -s[151] += g0[ix+i] * g21[iy+i] * g10[iz+i]; -s[152] += g0[ix+i] * g20[iy+i] * g11[iz+i]; -s[153] += g3[ix+i] * g16[iy+i] * g12[iz+i]; -s[154] += g2[ix+i] * g17[iy+i] * g12[iz+i]; -s[155] += g2[ix+i] * g16[iy+i] * g13[iz+i]; -s[156] += g1[ix+i] * g18[iy+i] * g12[iz+i]; -s[157] += g0[ix+i] * g19[iy+i] * g12[iz+i]; -s[158] += g0[ix+i] * g18[iy+i] * g13[iz+i]; -s[159] += g1[ix+i] * g16[iy+i] * g14[iz+i]; -s[160] += g0[ix+i] * g17[iy+i] * g14[iz+i]; -s[161] += g0[ix+i] * g16[iy+i] * g15[iz+i]; -s[162] += g15[ix+i] * g0[iy+i] * g16[iz+i]; -s[163] += g14[ix+i] * g1[iy+i] * g16[iz+i]; -s[164] += g14[ix+i] * g0[iy+i] * g17[iz+i]; -s[165] += g13[ix+i] * g2[iy+i] * g16[iz+i]; -s[166] += g12[ix+i] * g3[iy+i] * g16[iz+i]; -s[167] += g12[ix+i] * g2[iy+i] * g17[iz+i]; -s[168] += g13[ix+i] * g0[iy+i] * g18[iz+i]; -s[169] += g12[ix+i] * g1[iy+i] * g18[iz+i]; -s[170] += g12[ix+i] * g0[iy+i] * g19[iz+i]; -s[171] += g11[ix+i] * g4[iy+i] * g16[iz+i]; -s[172] += g10[ix+i] * g5[iy+i] * g16[iz+i]; -s[173] += g10[ix+i] * g4[iy+i] * g17[iz+i]; -s[174] += g9[ix+i] * g6[iy+i] * g16[iz+i]; -s[175] += g8[ix+i] * g7[iy+i] * g16[iz+i]; -s[176] += g8[ix+i] * g6[iy+i] * g17[iz+i]; -s[177] += g9[ix+i] * g4[iy+i] * g18[iz+i]; -s[178] += g8[ix+i] * g5[iy+i] * g18[iz+i]; -s[179] += g8[ix+i] * g4[iy+i] * g19[iz+i]; -s[180] += g11[ix+i] * g0[iy+i] * g20[iz+i]; -s[181] += g10[ix+i] * g1[iy+i] * g20[iz+i]; -s[182] += g10[ix+i] * g0[iy+i] * g21[iz+i]; -s[183] += g9[ix+i] * g2[iy+i] * g20[iz+i]; -s[184] += g8[ix+i] * g3[iy+i] * g20[iz+i]; -s[185] += g8[ix+i] * g2[iy+i] * g21[iz+i]; -s[186] += g9[ix+i] * g0[iy+i] * g22[iz+i]; -s[187] += g8[ix+i] * g1[iy+i] * g22[iz+i]; -s[188] += g8[ix+i] * g0[iy+i] * g23[iz+i]; -s[189] += g7[ix+i] * g8[iy+i] * g16[iz+i]; -s[190] += g6[ix+i] * g9[iy+i] * g16[iz+i]; -s[191] += g6[ix+i] * g8[iy+i] * g17[iz+i]; -s[192] += g5[ix+i] * g10[iy+i] * g16[iz+i]; -s[193] += g4[ix+i] * g11[iy+i] * g16[iz+i]; -s[194] += g4[ix+i] * g10[iy+i] * g17[iz+i]; -s[195] += g5[ix+i] * g8[iy+i] * g18[iz+i]; -s[196] += g4[ix+i] * g9[iy+i] * g18[iz+i]; -s[197] += g4[ix+i] * g8[iy+i] * g19[iz+i]; -s[198] += g3[ix+i] * g12[iy+i] * g16[iz+i]; -s[199] += g2[ix+i] * g13[iy+i] * g16[iz+i]; -s[200] += g2[ix+i] * g12[iy+i] * g17[iz+i]; -s[201] += g1[ix+i] * g14[iy+i] * g16[iz+i]; -s[202] += g0[ix+i] * g15[iy+i] * g16[iz+i]; -s[203] += g0[ix+i] * g14[iy+i] * g17[iz+i]; -s[204] += g1[ix+i] * g12[iy+i] * g18[iz+i]; -s[205] += g0[ix+i] * g13[iy+i] * g18[iz+i]; -s[206] += g0[ix+i] * g12[iy+i] * g19[iz+i]; -s[207] += g3[ix+i] * g8[iy+i] * g20[iz+i]; -s[208] += g2[ix+i] * g9[iy+i] * g20[iz+i]; -s[209] += g2[ix+i] * g8[iy+i] * g21[iz+i]; -s[210] += g1[ix+i] * g10[iy+i] * g20[iz+i]; -s[211] += g0[ix+i] * g11[iy+i] * g20[iz+i]; -s[212] += g0[ix+i] * g10[iy+i] * g21[iz+i]; -s[213] += g1[ix+i] * g8[iy+i] * g22[iz+i]; -s[214] += g0[ix+i] * g9[iy+i] * g22[iz+i]; -s[215] += g0[ix+i] * g8[iy+i] * g23[iz+i]; -s[216] += g7[ix+i] * g0[iy+i] * g24[iz+i]; -s[217] += g6[ix+i] * g1[iy+i] * g24[iz+i]; -s[218] += g6[ix+i] * g0[iy+i] * g25[iz+i]; -s[219] += g5[ix+i] * g2[iy+i] * g24[iz+i]; -s[220] += g4[ix+i] * g3[iy+i] * g24[iz+i]; -s[221] += g4[ix+i] * g2[iy+i] * g25[iz+i]; -s[222] += g5[ix+i] * g0[iy+i] * g26[iz+i]; -s[223] += g4[ix+i] * g1[iy+i] * g26[iz+i]; -s[224] += g4[ix+i] * g0[iy+i] * g27[iz+i]; -s[225] += g3[ix+i] * g4[iy+i] * g24[iz+i]; -s[226] += g2[ix+i] * g5[iy+i] * g24[iz+i]; -s[227] += g2[ix+i] * g4[iy+i] * g25[iz+i]; -s[228] += g1[ix+i] * g6[iy+i] * g24[iz+i]; -s[229] += g0[ix+i] * g7[iy+i] * g24[iz+i]; -s[230] += g0[ix+i] * g6[iy+i] * g25[iz+i]; -s[231] += g1[ix+i] * g4[iy+i] * g26[iz+i]; -s[232] += g0[ix+i] * g5[iy+i] * g26[iz+i]; -s[233] += g0[ix+i] * g4[iy+i] * g27[iz+i]; -s[234] += g3[ix+i] * g0[iy+i] * g28[iz+i]; -s[235] += g2[ix+i] * g1[iy+i] * g28[iz+i]; -s[236] += g2[ix+i] * g0[iy+i] * g29[iz+i]; -s[237] += g1[ix+i] * g2[iy+i] * g28[iz+i]; -s[238] += g0[ix+i] * g3[iy+i] * g28[iz+i]; -s[239] += g0[ix+i] * g2[iy+i] * g29[iz+i]; -s[240] += g1[ix+i] * g0[iy+i] * g30[iz+i]; -s[241] += g0[ix+i] * g1[iy+i] * g30[iz+i]; -s[242] += g0[ix+i] * g0[iy+i] * g31[iz+i]; -} -if (gout_empty) { -gout[n*48+0] = + s[104] - s[176] - s[106] + s[178]; -gout[n*48+1] = + s[167] - s[23] - s[169] + s[25]; -gout[n*48+2] = + s[14] - s[86] - s[16] + s[88]; -gout[n*48+3] = + s[5] + s[95] + s[185] - s[7] - s[97] - s[187]; -gout[n*48+4] = + s[105] - s[177] - s[101] + s[173]; -gout[n*48+5] = + s[168] - s[24] - s[164] + s[20]; -gout[n*48+6] = + s[15] - s[87] - s[11] + s[83]; -gout[n*48+7] = + s[6] + s[96] + s[186] - s[2] - s[92] - s[182]; -gout[n*48+8] = + s[100] - s[172] - s[102] + s[174]; -gout[n*48+9] = + s[163] - s[19] - s[165] + s[21]; -gout[n*48+10] = + s[10] - s[82] - s[12] + s[84]; -gout[n*48+11] = + s[1] + s[91] + s[181] - s[3] - s[93] - s[183]; -gout[n*48+12] = + s[99] - s[171] + s[103] - s[175] + s[107] - s[179]; -gout[n*48+13] = + s[162] - s[18] + s[166] - s[22] + s[170] - s[26]; -gout[n*48+14] = + s[9] - s[81] + s[13] - s[85] + s[17] - s[89]; -gout[n*48+15] = + s[0] + s[90] + s[180] + s[4] + s[94] + s[184] + s[8] + s[98] + s[188]; -gout[n*48+16] = + s[131] - s[203] - s[133] + s[205]; -gout[n*48+17] = + s[194] - s[50] - s[196] + s[52]; -gout[n*48+18] = + s[41] - s[113] - s[43] + s[115]; -gout[n*48+19] = + s[32] + s[122] + s[212] - s[34] - s[124] - s[214]; -gout[n*48+20] = + s[132] - s[204] - s[128] + s[200]; -gout[n*48+21] = + s[195] - s[51] - s[191] + s[47]; -gout[n*48+22] = + s[42] - s[114] - s[38] + s[110]; -gout[n*48+23] = + s[33] + s[123] + s[213] - s[29] - s[119] - s[209]; -gout[n*48+24] = + s[127] - s[199] - s[129] + s[201]; -gout[n*48+25] = + s[190] - s[46] - s[192] + s[48]; -gout[n*48+26] = + s[37] - s[109] - s[39] + s[111]; -gout[n*48+27] = + s[28] + s[118] + s[208] - s[30] - s[120] - s[210]; -gout[n*48+28] = + s[126] - s[198] + s[130] - s[202] + s[134] - s[206]; -gout[n*48+29] = + s[189] - s[45] + s[193] - s[49] + s[197] - s[53]; -gout[n*48+30] = + s[36] - s[108] + s[40] - s[112] + s[44] - s[116]; -gout[n*48+31] = + s[27] + s[117] + s[207] + s[31] + s[121] + s[211] + s[35] + s[125] + s[215]; -gout[n*48+32] = + s[158] - s[230] - s[160] + s[232]; -gout[n*48+33] = + s[221] - s[77] - s[223] + s[79]; -gout[n*48+34] = + s[68] - s[140] - s[70] + s[142]; -gout[n*48+35] = + s[59] + s[149] + s[239] - s[61] - s[151] - s[241]; -gout[n*48+36] = + s[159] - s[231] - s[155] + s[227]; -gout[n*48+37] = + s[222] - s[78] - s[218] + s[74]; -gout[n*48+38] = + s[69] - s[141] - s[65] + s[137]; -gout[n*48+39] = + s[60] + s[150] + s[240] - s[56] - s[146] - s[236]; -gout[n*48+40] = + s[154] - s[226] - s[156] + s[228]; -gout[n*48+41] = + s[217] - s[73] - s[219] + s[75]; -gout[n*48+42] = + s[64] - s[136] - s[66] + s[138]; -gout[n*48+43] = + s[55] + s[145] + s[235] - s[57] - s[147] - s[237]; -gout[n*48+44] = + s[153] - s[225] + s[157] - s[229] + s[161] - s[233]; -gout[n*48+45] = + s[216] - s[72] + s[220] - s[76] + s[224] - s[80]; -gout[n*48+46] = + s[63] - s[135] + s[67] - s[139] + s[71] - s[143]; -gout[n*48+47] = + s[54] + s[144] + s[234] + s[58] + s[148] + s[238] + s[62] + s[152] + s[242]; -} else { -gout[n*48+0] += + s[104] - s[176] - s[106] + s[178]; -gout[n*48+1] += + s[167] - s[23] - s[169] + s[25]; -gout[n*48+2] += + s[14] - s[86] - s[16] + s[88]; -gout[n*48+3] += + s[5] + s[95] + s[185] - s[7] - s[97] - s[187]; -gout[n*48+4] += + s[105] - s[177] - s[101] + s[173]; -gout[n*48+5] += + s[168] - s[24] - s[164] + s[20]; -gout[n*48+6] += + s[15] - s[87] - s[11] + s[83]; -gout[n*48+7] += + s[6] + s[96] + s[186] - s[2] - s[92] - s[182]; -gout[n*48+8] += + s[100] - s[172] - s[102] + s[174]; -gout[n*48+9] += + s[163] - s[19] - s[165] + s[21]; -gout[n*48+10] += + s[10] - s[82] - s[12] + s[84]; -gout[n*48+11] += + s[1] + s[91] + s[181] - s[3] - s[93] - s[183]; -gout[n*48+12] += + s[99] - s[171] + s[103] - s[175] + s[107] - s[179]; -gout[n*48+13] += + s[162] - s[18] + s[166] - s[22] + s[170] - s[26]; -gout[n*48+14] += + s[9] - s[81] + s[13] - s[85] + s[17] - s[89]; -gout[n*48+15] += + s[0] + s[90] + s[180] + s[4] + s[94] + s[184] + s[8] + s[98] + s[188]; -gout[n*48+16] += + s[131] - s[203] - s[133] + s[205]; -gout[n*48+17] += + s[194] - s[50] - s[196] + s[52]; -gout[n*48+18] += + s[41] - s[113] - s[43] + s[115]; -gout[n*48+19] += + s[32] + s[122] + s[212] - s[34] - s[124] - s[214]; -gout[n*48+20] += + s[132] - s[204] - s[128] + s[200]; -gout[n*48+21] += + s[195] - s[51] - s[191] + s[47]; -gout[n*48+22] += + s[42] - s[114] - s[38] + s[110]; -gout[n*48+23] += + s[33] + s[123] + s[213] - s[29] - s[119] - s[209]; -gout[n*48+24] += + s[127] - s[199] - s[129] + s[201]; -gout[n*48+25] += + s[190] - s[46] - s[192] + s[48]; -gout[n*48+26] += + s[37] - s[109] - s[39] + s[111]; -gout[n*48+27] += + s[28] + s[118] + s[208] - s[30] - s[120] - s[210]; -gout[n*48+28] += + s[126] - s[198] + s[130] - s[202] + s[134] - s[206]; -gout[n*48+29] += + s[189] - s[45] + s[193] - s[49] + s[197] - s[53]; -gout[n*48+30] += + s[36] - s[108] + s[40] - s[112] + s[44] - s[116]; -gout[n*48+31] += + s[27] + s[117] + s[207] + s[31] + s[121] + s[211] + s[35] + s[125] + s[215]; -gout[n*48+32] += + s[158] - s[230] - s[160] + s[232]; -gout[n*48+33] += + s[221] - s[77] - s[223] + s[79]; -gout[n*48+34] += + s[68] - s[140] - s[70] + s[142]; -gout[n*48+35] += + s[59] + s[149] + s[239] - s[61] - s[151] - s[241]; -gout[n*48+36] += + s[159] - s[231] - s[155] + s[227]; -gout[n*48+37] += + s[222] - s[78] - s[218] + s[74]; -gout[n*48+38] += + s[69] - s[141] - s[65] + s[137]; -gout[n*48+39] += + s[60] + s[150] + s[240] - s[56] - s[146] - s[236]; -gout[n*48+40] += + s[154] - s[226] - s[156] + s[228]; -gout[n*48+41] += + s[217] - s[73] - s[219] + s[75]; -gout[n*48+42] += + s[64] - s[136] - s[66] + s[138]; -gout[n*48+43] += + s[55] + s[145] + s[235] - s[57] - s[147] - s[237]; -gout[n*48+44] += + s[153] - s[225] + s[157] - s[229] + s[161] - s[233]; -gout[n*48+45] += + s[216] - s[72] + s[220] - s[76] + s[224] - s[80]; -gout[n*48+46] += + s[63] - s[135] + s[67] - s[139] + s[71] - s[143]; -gout[n*48+47] += + s[54] + s[144] + s[234] + s[58] + s[148] + s[238] + s[62] + s[152] + s[242]; -}}} -void int2e_ipsrsr1srsr2_optimizer(CINTOpt **opt, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) { -FINT ng[] = {2, 1, 1, 1, 5, 4, 4, 3}; -CINTall_2e_optimizer(opt, ng, atm, natm, bas, nbas, env); -} -CACHE_SIZE_T int2e_ipsrsr1srsr2_cart(dtype *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { -FINT ng[] = {2, 1, 1, 1, 5, 4, 4, 3}; -CINTEnvVars envs; -CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -envs.f_gout = &CINTgout2e_int2e_ipsrsr1srsr2; -return CINT2e_drv(out, dims, &envs, opt, cache, &c2s_cart_2e1); -} -CACHE_SIZE_T int2e_ipsrsr1srsr2_sph(dtype *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { -FINT ng[] = {2, 1, 1, 1, 5, 4, 4, 3}; -CINTEnvVars envs; -CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -envs.f_gout = &CINTgout2e_int2e_ipsrsr1srsr2; -return CINT2e_drv(out, dims, &envs, opt, cache, &c2s_sph_2e1); -} -CACHE_SIZE_T int2e_ipsrsr1srsr2_spinor(dtype *out, FINT *dims, FINT *shls, -FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) { -FINT ng[] = {2, 1, 1, 1, 5, 4, 4, 3}; -CINTEnvVars envs; -CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); -envs.f_gout = &CINTgout2e_int2e_ipsrsr1srsr2; -return CINT2e_spinor_drv(out, dims, &envs, opt, cache, &c2s_si_2e1, &c2s_si_2e2); -} */ -ALL_CINT(int2e_ipsrsr1srsr2) -ALL_CINT_FORTRAN_(int2e_ipsrsr1srsr2) - - -FINT CINTlen_cart(const FINT l) -{ - return (l + 1) * (l + 2) / 2; -} - -FINT CINTlen_spinor(const FINT bas_id, const FINT *bas) -{ - if (0 == bas(KAPPA_OF, bas_id)) { - return 4 * bas(ANG_OF, bas_id) + 2; - } else if (bas(KAPPA_OF, bas_id) < 0) { - return 2 * bas(ANG_OF, bas_id) + 2; - } else { - return 2 * bas(ANG_OF, bas_id); - } -} - - -FINT CINTcgtos_cart(const FINT bas_id, const FINT *bas) -{ - FINT l = bas(ANG_OF, bas_id); - return (l+1)*(l+2)/2 * bas(NCTR_OF, bas_id); -} -FINT CINTcgto_cart(const FINT bas_id, const FINT *bas) -{ - FINT l = bas(ANG_OF, bas_id); - return (l+1)*(l+2)/2 * bas(NCTR_OF, bas_id); -} - - -FINT CINTcgtos_spheric(const FINT bas_id, const FINT *bas) -{ - return (bas(ANG_OF, bas_id) * 2 + 1) * bas(NCTR_OF, bas_id); -} -FINT CINTcgto_spheric(const FINT bas_id, const FINT *bas) -{ - return (bas(ANG_OF, bas_id) * 2 + 1) * bas(NCTR_OF, bas_id); -} - - -FINT CINTcgtos_spinor(const FINT bas_id, const FINT *bas) -{ - return CINTlen_spinor(bas_id, bas) * bas(NCTR_OF, bas_id); -} -FINT CINTcgto_spinor(const FINT bas_id, const FINT *bas) -{ - return CINTlen_spinor(bas_id, bas) * bas(NCTR_OF, bas_id); -} - - -FINT CINTtot_pgto_spheric(const FINT *bas, const FINT nbas) -{ - FINT i; - FINT s = 0; - - for (i = 0; i < nbas; i++) { - s += (bas(ANG_OF, i) * 2 + 1) - * bas(NPRIM_OF, i); - } - return s; -} - - -FINT CINTtot_pgto_spinor(const FINT *bas, const FINT nbas) -{ - FINT i; - FINT s = 0; - - for (i = 0; i < nbas; i++) { - s += CINTlen_spinor(i, bas) * bas(NPRIM_OF, i); - } - return s; -} - -#ifdef __cplusplus -static FINT tot_cgto_accum(FINT (*f)(...), const FINT *bas, const FINT nbas) -#else -static FINT tot_cgto_accum(FINT (*f)(), const FINT *bas, const FINT nbas) -#endif - -{ - FINT i; - FINT s = 0; - - for (i = 0; i < nbas; i++) { - s += (*f)(i, bas); - } - return s; -} - -/*FINT CINTtot_cgto_spheric(const FINT *bas, const FINT nbas) -{ - return tot_cgto_accum(&CINTcgto_spheric, bas, nbas); -} - - -FINT CINTtot_cgto_spinor(const FINT *bas, const FINT nbas) -{ - return tot_cgto_accum(&CINTcgto_spinor, bas, nbas); -} - - -FINT CINTtot_cgto_cart(const FINT *bas, const FINT nbas) -{ - return tot_cgto_accum(&CINTcgto_cart, bas, nbas); -}*/ - -#ifdef __cplusplus -static void shells_cgto_offset(FINT (*f)(...), FINT ao_loc[], const FINT *bas, const FINT nbas) -#else -static void shells_cgto_offset(FINT (*f)(), FINT ao_loc[], const FINT *bas, const FINT nbas) -#endif -{ - FINT i; - ao_loc[0] = 0; - for (i = 1; i < nbas; i++) { - ao_loc[i] = ao_loc[i-1] + (*f)(i-1, bas); - } -} - -/*void CINTshells_cart_offset(FINT ao_loc[], const FINT *bas, const FINT nbas) -{ - shells_cgto_offset(&CINTcgto_cart, ao_loc, bas, nbas); -} - - -void CINTshells_spheric_offset(FINT ao_loc[], const FINT *bas, const FINT nbas) -{ - shells_cgto_offset(&CINTcgto_spheric, ao_loc, bas, nbas); -} - - -void CINTshells_spinor_offset(FINT ao_loc[], const FINT *bas, const FINT nbas) -{ - shells_cgto_offset(&CINTcgto_spinor, ao_loc, bas, nbas); -}*/ - - -void CINTcart_comp(FINT *nx, FINT *ny, FINT *nz, const FINT lmax) -{ - FINT inc = 0; - FINT lx, ly, lz; - - for (lx = lmax; lx >= 0; lx--) { - for (ly = lmax - lx; ly >= 0; ly--) { - lz = lmax - lx - ly; - nx[inc] = lx; - ny[inc] = ly; - nz[inc] = lz; - inc++; - } - } -} - - - -#include -#include -#include -#include - -void CINTinit_int3c1e_EnvVars(CINTEnvVars *envs, FINT *ng, FINT *shls, - FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env); - -void CINTg3c1e_ovlp(dtype *g, dtype ai, dtype aj, dtype ak, - CINTEnvVars *envs); -void CINTg3c1e_nuc(dtype *g, dtype ai, dtype aj, dtype ak, dtype *rijk, - dtype *cr, dtype t2, CINTEnvVars *envs); - -void CINTnabla1i_3c1e(dtype *f, const dtype *g, - const FINT li, const FINT lj, const FINT lk, - const CINTEnvVars *envs); - -void CINTnabla1j_3c1e(dtype *f, const dtype *g, - const FINT li, const FINT lj, const FINT lk, - const CINTEnvVars *envs); - -void CINTnabla1k_3c1e(dtype *f, const dtype *g, - const FINT li, const FINT lj, const FINT lk, - const CINTEnvVars *envs); -void CINTx1i_3c1e(dtype *f, const dtype *g, const dtype *ri, - const FINT li, const FINT lj, const FINT lk, - const CINTEnvVars *envs); - -void CINTx1j_3c1e(dtype *f, const dtype *g, const dtype *rj, - const FINT li, const FINT lj, const FINT lk, - const CINTEnvVars *envs); - -void CINTx1k_3c1e(dtype *f, const dtype *g, const dtype *rk, - const FINT li, const FINT lj, const FINT lk, - const CINTEnvVars *envs); - -#define G3C1E_D_I(f, g, li, lj, lk) CINTnabla1i_3c1e(f, g, li, lj, lk, envs) -#define G3C1E_D_J(f, g, li, lj, lk) CINTnabla1j_3c1e(f, g, li, lj, lk, envs) -#define G3C1E_D_K(f, g, li, lj, lk) CINTnabla1k_3c1e(f, g, li, lj, lk, envs) - -#define G3C1E_R0I(f, g, li, lj, lk) CINTx1i_3c1e(f, g, ri, li, lj, lk, envs) -#define G3C1E_R0J(f, g, li, lj, lk) CINTx1j_3c1e(f, g, rj, li, lj, lk, envs) -#define G3C1E_R0K(f, g, li, lj, lk) CINTx1k_3c1e(f, g, rk, li, lj, lk, envs) - -#define G3C1E_RCI(f, g, li, lj, lk) CINTx1i_3c1e(f, g, dri, li, lj, lk, envs) -#define G3C1E_RCJ(f, g, li, lj, lk) CINTx1j_3c1e(f, g, drj, li, lj, lk, envs) -#define G3C1E_RCK(f, g, li, lj, lk) CINTx1k_3c1e(f, g, drk, li, lj, lk, envs) - -#define G3C1E_R_I(f, g, li, lj, lk) f = g + envs->g_stride_i -#define G3C1E_R_J(f, g, li, lj, lk) f = g + envs->g_stride_j -#define G3C1E_R_K(f, g, li, lj, lk) f = g + envs->g_stride_k - - -/*void CINTinit_2e_optimizer(CINTOpt **opt, FINT *atm, FINT natm, - FINT *bas, FINT nbas, dtype *env) -{ - - - CINTOpt *opt0 = (CINTOpt *)malloc(sizeof(CINTOpt)); - - opt0->index_xyz_array = NULL; - opt0->non0ctr = NULL; - opt0->sortedidx = NULL; - opt0->nbas = nbas; - opt0->log_max_coeff = NULL; - opt0->pairdata = NULL; - *opt = opt0; -}*/ -void CINTinit_optimizer(CINTOpt **opt, FINT *atm, FINT natm, - FINT *bas, FINT nbas, dtype *env) -{ - CINTinit_2e_optimizer(opt, atm, natm, bas, nbas, env); -} - -void CINTdel_2e_optimizer(CINTOpt **opt) -{ - CINTOpt *opt0 = *opt; - if (opt0 == NULL) { - return; - } - - if (opt0->index_xyz_array != NULL) { - //free(opt0->index_xyz_array[0]); - //free(opt0->index_xyz_array); - } - - if (opt0->non0ctr != NULL) { - //free(opt0->sortedidx[0]); - //free(opt0->sortedidx); - //free(opt0->non0ctr[0]); - //free(opt0->non0ctr); - } - - if (opt0->log_max_coeff != NULL) { - //free(opt0->log_max_coeff[0]); - //free(opt0->log_max_coeff); - } - - CINTdel_pairdata_optimizer(opt0); - - //free(opt0); - *opt = NULL; -} -void CINTdel_optimizer(CINTOpt **opt) -{ - CINTdel_2e_optimizer(opt); -} - -void CINTno_optimizer(CINTOpt **opt, FINT *atm, FINT natm, - FINT *bas, FINT nbas, dtype *env) -{ - *opt = NULL; -} - -static FINT _make_fakebas(FINT *fakebas, FINT *bas, FINT nbas, dtype *env) -{ - FINT i; - FINT max_l = 0; - for (i = 0; i < nbas; i++) { - max_l = MAX(max_l, bas(ANG_OF,i)); - } - - FINT fakenbas = max_l + 1; - for (i = 0; i < BAS_SLOTS*fakenbas; i++) { - fakebas[i] = 0; - } - - - for (i = 0; i <= max_l; i++) { - fakebas[BAS_SLOTS*i+ANG_OF] = i; - } - return max_l; -} -static FINT *_allocate_index_xyz(CINTOpt *opt, FINT max_l, FINT l_allow, FINT order) -{ - FINT i; - FINT cumcart = (l_allow+1) * (l_allow+2) * (l_allow+3) / 6; - size_t ll = max_l + 1; - size_t cc = cumcart; - for (i = 1; i < order; i++) { - ll *= LMAX1; - cc *= cumcart; - } - #ifdef __cplusplus - FINT *buf = new FINT[1000]; - FINT **ppbuf = new FINT*[ll]{new FINT[1000]}; - #else - FINT *buf = malloc(sizeof(FINT) * cc * 3); - FINT **ppbuf = malloc(sizeof(FINT*) * ll); - #endif - - ppbuf[0] = buf; - for (i = 1; i < ll; i++) { - ppbuf[i] = NULL; - } - opt->index_xyz_array = ppbuf; - return buf; -} -#ifdef __cplusplus -static void gen_idx(CINTOpt *opt, void (*finit)(...), void (*findex_xyz)(...), - FINT order, FINT l_allow, FINT *ng, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) -#else -static void gen_idx(CINTOpt *opt, void (*finit)(), void (*findex_xyz)(), - FINT order, FINT l_allow, FINT *ng, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) -#endif -{ - FINT i, j, k, l, ptr; - FINT fakebas[BAS_SLOTS*LMAX1]; - FINT max_l = _make_fakebas(fakebas, bas, nbas, env); - FINT fakenbas = max_l+1; - - l_allow = MIN(max_l, l_allow); - FINT *buf = _allocate_index_xyz(opt, max_l, l_allow, order); - - CINTEnvVars envs; - FINT shls[4] = {0,}; - if (order == 2) { - for (i = 0; i <= l_allow; i++) { - for (j = 0; j <= l_allow; j++) { - shls[0] = i; shls[1] = j; - (*finit)(&envs, ng, shls, atm, natm, fakebas, fakenbas, env); - ptr = i*LMAX1 + j; - opt->index_xyz_array[ptr] = buf; - (*findex_xyz)(buf, &envs); - buf += envs.nf * 3; - } } - - } else if (order == 3) { - for (i = 0; i <= l_allow; i++) { - for (j = 0; j <= l_allow; j++) { - for (k = 0; k <= l_allow; k++) { - shls[0] = i; shls[1] = j; shls[2] = k; - (*finit)(&envs, ng, shls, atm, natm, fakebas, fakenbas, env); - ptr = i*LMAX1*LMAX1 + j*LMAX1 + k; - opt->index_xyz_array[ptr] = buf; - (*findex_xyz)(buf, &envs); - buf += envs.nf * 3; - } } } - - } else { - for (i = 0; i <= l_allow; i++) { - for (j = 0; j <= l_allow; j++) { - for (k = 0; k <= l_allow; k++) { - for (l = 0; l <= l_allow; l++) { - shls[0] = i; shls[1] = j; shls[2] = k; shls[3] = l; - (*finit)(&envs, ng, shls, atm, natm, fakebas, fakenbas, env); - ptr = i*LMAX1*LMAX1*LMAX1 - + j*LMAX1*LMAX1 - + k*LMAX1 - + l; - opt->index_xyz_array[ptr] = buf; - (*findex_xyz)(buf, &envs); - buf += envs.nf * 3; - } } } } - } -} - -/*void CINTall_1e_optimizer(CINTOpt **opt, FINT *ng, - FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) -{ - CINTinit_2e_optimizer(opt, atm, natm, bas, nbas, env); - CINTOpt_set_log_maxc(*opt, atm, natm, bas, nbas, env); - CINTOpt_set_non0coeff(*opt, atm, natm, bas, nbas, env); - gen_idx(*opt, &CINTinit_int1e_EnvVars, &CINTg1e_index_xyz, - 2, ANG_MAX, ng, atm, natm, bas, nbas, env); -} - -void CINTall_2e_optimizer(CINTOpt **opt, FINT *ng, - FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) -{ - CINTinit_2e_optimizer(opt, atm, natm, bas, nbas, env); - CINTOpt_setij(*opt, ng, atm, natm, bas, nbas, env); - CINTOpt_set_non0coeff(*opt, atm, natm, bas, nbas, env); - gen_idx(*opt, &CINTinit_int2e_EnvVars, &CINTg2e_index_xyz, - 4, 6, ng, atm, natm, bas, nbas, env); -} - -void CINTall_3c2e_optimizer(CINTOpt **opt, FINT *ng, - FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) -{ - CINTinit_2e_optimizer(opt, atm, natm, bas, nbas, env); - CINTOpt_setij(*opt, ng, atm, natm, bas, nbas, env); - CINTOpt_set_non0coeff(*opt, atm, natm, bas, nbas, env); - gen_idx(*opt, &CINTinit_int3c2e_EnvVars, &CINTg2e_index_xyz, - 3, 12, ng, atm, natm, bas, nbas, env); -} - -void CINTall_2c2e_optimizer(CINTOpt **opt, FINT *ng, - FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) -{ - CINTinit_2e_optimizer(opt, atm, natm, bas, nbas, env); - CINTOpt_set_log_maxc(*opt, atm, natm, bas, nbas, env); - CINTOpt_set_non0coeff(*opt, atm, natm, bas, nbas, env); - gen_idx(*opt, &CINTinit_int2c2e_EnvVars, &CINTg1e_index_xyz, - 2, ANG_MAX, ng, atm, natm, bas, nbas, env); -} - -void CINTg3c1e_index_xyz(FINT *idx, const CINTEnvVars *envs); -void CINTall_3c1e_optimizer(CINTOpt **opt, FINT *ng, - FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) -{ - CINTinit_2e_optimizer(opt, atm, natm, bas, nbas, env); - CINTOpt_setij(*opt, ng, atm, natm, bas, nbas, env); - CINTOpt_set_non0coeff(*opt, atm, natm, bas, nbas, env); - gen_idx(*opt, &CINTinit_int3c1e_EnvVars, &CINTg3c1e_index_xyz, - 3, 12, ng, atm, natm, bas, nbas, env); -} - -void CINTall_1e_grids_optimizer(CINTOpt **opt, FINT *ng, - FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) -{ - CINTinit_2e_optimizer(opt, atm, natm, bas, nbas, env); - CINTOpt_set_log_maxc(*opt, atm, natm, bas, nbas, env); - CINTOpt_set_non0coeff(*opt, atm, natm, bas, nbas, env); - gen_idx(*opt, &CINTinit_int1e_grids_EnvVars, &CINTg1e_index_xyz, - 2, ANG_MAX, ng, atm, natm, bas, nbas, env); -}*/ - -#ifdef WITH_F12 -void CINTinit_int2e_stg_EnvVars(CINTEnvVars *envs, FINT *ng, FINT *shls, - FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env); -void CINTall_2e_stg_optimizer(CINTOpt **opt, FINT *ng, - FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) -{ - CINTinit_2e_optimizer(opt, atm, natm, bas, nbas, env); - CINTOpt_setij(*opt, ng, atm, natm, bas, nbas, env); - CINTOpt_set_non0coeff(*opt, atm, natm, bas, nbas, env); - gen_idx(*opt, &CINTinit_int2e_stg_EnvVars, &CINTg2e_index_xyz, - 4, 6, ng, atm, natm, bas, nbas, env); -} -#endif - -void CINTOpt_log_max_pgto_coeff(dtype *log_maxc, dtype *coeff, FINT nprim, FINT nctr) -{ - FINT i, ip; - dtype maxc; - for (ip = 0; ip < nprim; ip++) { - maxc = 0; - for (i = 0; i < nctr; i++) { - maxc = MAX(maxc, fabs(coeff[i*nprim+ip])); - } - log_maxc[ip] = approx_log(maxc); - } -} - -/*void CINTOpt_set_log_maxc(CINTOpt *opt, FINT *atm, FINT natm, - FINT *bas, FINT nbas, dtype *env) -{ - printf("ASD"); // this isn't caled? - return; - FINT i, iprim, ictr; - dtype *ci; - size_t tot_prim = 0; - for (i = 0; i < nbas; i++) { - tot_prim += bas(NPRIM_OF, i); - } - if (tot_prim == 0) { - return; - } - - #ifdef __cplusplus - opt->log_max_coeff = new dtype*[1024]; - dtype *plog_maxc = new dtype[1024]; - //opt->log_max_coeff = new dtype*[128]; - //dtype *plog_maxc = new dtype[128]; - #else - opt->log_max_coeff = malloc(sizeof(dtype *) * MAX(nbas, 1)); - dtype *plog_maxc = malloc(sizeof(dtype) * tot_prim); - #endif - - opt->log_max_coeff[0] = plog_maxc; - for (i = 0; i < nbas; i++) { - iprim = bas(NPRIM_OF, i); - ictr = bas(NCTR_OF, i); - ci = env + bas(PTR_COEFF, i); - opt->log_max_coeff[i] = plog_maxc; - CINTOpt_log_max_pgto_coeff(plog_maxc, ci, iprim, ictr); - plog_maxc += iprim; - } -}*/ - -FINT CINTset_pairdata(PairData *pairdata, dtype *ai, dtype *aj, dtype *ri, dtype *rj, - dtype *log_maxci, dtype *log_maxcj, - FINT li_ceil, FINT lj_ceil, FINT iprim, FINT jprim, - dtype rr_ij, dtype expcutoff, dtype *env) -{ - FINT ip, jp, n; - dtype aij, eij, cceij, wj; - - aij = ai[iprim-1] + aj[jprim-1]; - dtype log_rr_ij = 1.7 - 1.5 * approx_log(aij); - int lij = li_ceil + lj_ceil; - - //printf("before first if\n"); - - if (lij > 0) { - dtype dist_ij = sqrt(rr_ij); - dtype omega = env[PTR_RANGE_OMEGA]; - if (omega < 0) { - dtype r_guess = 8.; - dtype omega2 = omega * omega; - dtype theta = omega2 / (omega2 + aij); - log_rr_ij += lij * approx_log(dist_ij + theta*r_guess + 1.); - } else { - log_rr_ij += lij * approx_log(dist_ij + 1.); - } - } - PairData *pdata; - - FINT empty = 1; - //printf("before for loop %d %d\n", jprim, iprim); - for (n = 0, jp = 0; jp < jprim; jp++) { - for (ip = 0; ip < iprim; ip++, n++) { - aij = 1/(ai[ip] + aj[jp]); - eij = rr_ij * ai[ip] * aj[jp] * aij; - cceij = eij - log_rr_ij - log_maxci[ip] - log_maxcj[jp]; - pdata = pairdata + n; - pdata->cceij = cceij; - //printf("%f\n", cceij) ; - //printf("%f\n", expcutoff) ; - //printf("%f < %f \n", cceij, expcutoff); - if (cceij < (float)expcutoff) { - empty = 0; - wj = aj[jp] * aij; - pdata->rij[0] = ri[0] + wj * (rj[0]-ri[0]); - pdata->rij[1] = ri[1] + wj * (rj[1]-ri[1]); - pdata->rij[2] = ri[2] + wj * (rj[2]-ri[2]); - pdata->eij = exp(-eij); - } else { - pdata->rij[0] = 1e18; - pdata->rij[1] = 1e18; - pdata->rij[2] = 1e18; - pdata->eij = 0; - } - } - } - return empty; -} - -/*void CINTOpt_setij(CINTOpt *opt, FINT *ng, - FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) -{ - printf("---> CINTOpt_set_ij <--- \n"); - return; - FINT i, j, ip, jp; - FINT iprim, jprim, li, lj; - dtype *ai, *aj, *ri, *rj; - dtype expcutoff; - if (env[PTR_EXPCUTOFF] == 0) { - expcutoff = EXPCUTOFF; - } else { - expcutoff = MAX(MIN_EXPCUTOFF, env[PTR_EXPCUTOFF]); - } - - if (opt->log_max_coeff == NULL) { - CINTOpt_set_log_maxc(opt, atm, natm, bas, nbas, env); - } - dtype **log_max_coeff = opt->log_max_coeff; - dtype *log_maxci, *log_maxcj; - - size_t tot_prim = 0; - for (i = 0; i < nbas; i++) { - tot_prim += bas(NPRIM_OF, i); - } - if (tot_prim == 0 || tot_prim > MAX_PGTO_FOR_PAIRDATA) { - return; - } - #ifdef __cplusplus - opt->pairdata = new PairData*[128]; - PairData *pdata = new PairData[128]; - #else - opt->pairdata = malloc(sizeof(PairData *) * MAX(nbas * nbas, 1)); - PairData *pdata = malloc(sizeof(PairData) * tot_prim * tot_prim); - #endif - opt->pairdata[0] = pdata; - - FINT ijkl_inc; - if ((ng[IINC]+ng[JINC]) > (ng[KINC]+ng[LINC])) { - ijkl_inc = ng[IINC] + ng[JINC]; - } else { - ijkl_inc = ng[KINC] + ng[LINC]; - } - - FINT empty; - dtype rr; - PairData *pdata0; - for (i = 0; i < nbas; i++) { - ri = env + atm(PTR_COORD,bas(ATOM_OF,i)); - ai = env + bas(PTR_EXP,i); - iprim = bas(NPRIM_OF,i); - li = bas(ANG_OF,i); - log_maxci = log_max_coeff[i]; - - for (j = 0; j <= i; j++) { - rj = env + atm(PTR_COORD,bas(ATOM_OF,j)); - aj = env + bas(PTR_EXP,j); - jprim = bas(NPRIM_OF,j); - lj = bas(ANG_OF,j); - log_maxcj = log_max_coeff[j]; - rr = (ri[0]-rj[0])*(ri[0]-rj[0]) - + (ri[1]-rj[1])*(ri[1]-rj[1]) - + (ri[2]-rj[2])*(ri[2]-rj[2]); - - empty = CINTset_pairdata(pdata, ai, aj, ri, rj, log_maxci, log_maxcj, - li+ijkl_inc, lj, iprim, jprim, rr, expcutoff, env); - if (i == 0 && j == 0) { - opt->pairdata[0] = pdata; - pdata += iprim * jprim; - } else if (!empty) { - opt->pairdata[i*nbas+j] = pdata; - pdata += iprim * jprim; - if (i != j) { - opt->pairdata[j*nbas+i] = pdata; - pdata0 = opt->pairdata[i*nbas+j]; - - for (ip = 0; ip < iprim; ip++) { - for (jp = 0; jp < jprim; jp++, pdata++) { - memcpy(pdata, pdata0+jp*iprim+ip, - sizeof(PairData)); - } } - } - } else { - // ALEX: Warning - //opt->pairdata[i*nbas+j] = NOVALUE; - //opt->pairdata[j*nbas+i] = NOVALUE; - } - } - } -}*/ - -void CINTdel_pairdata_optimizer(CINTOpt *cintopt) -{ - if (cintopt != NULL && cintopt->pairdata != NULL) { - //free(cintopt->pairdata[0]); - //free(cintopt->pairdata); - cintopt->pairdata = NULL; - } -} - - -// start return -/*void CINTOpt_set_non0coeff(CINTOpt *opt, FINT *atm, FINT natm, - FINT *bas, FINT nbas, dtype *env) -{ - return; - FINT i, iprim, ictr; - dtype *ci; - size_t tot_prim = 0; - size_t tot_prim_ctr = 0; - for (i = 0; i < nbas; i++) { - tot_prim += bas(NPRIM_OF, i); - tot_prim_ctr += bas(NPRIM_OF, i) * bas(NCTR_OF,i); - } - if (tot_prim == 0) { - return; - } - - #ifdef __cplusplus - opt->non0ctr = new FINT*[128]; - opt->sortedidx = new FINT*[128]; - FINT *pnon0ctr = new FINT[128]; - FINT *psortedidx = new FINT[128]; - #else - opt->non0ctr = malloc(sizeof(FINT *) * MAX(nbas, 1)); - opt->sortedidx = malloc(sizeof(FINT *) * MAX(nbas, 1)); - FINT *pnon0ctr = malloc(sizeof(FINT) * tot_prim); - FINT *psortedidx = malloc(sizeof(FINT) * tot_prim_ctr); - #endif - opt->non0ctr[0] = pnon0ctr; - opt->sortedidx[0] = psortedidx; - for (i = 0; i < nbas; i++) { - iprim = bas(NPRIM_OF, i); - ictr = bas(NCTR_OF, i); - ci = env + bas(PTR_COEFF, i); - opt->non0ctr[i] = pnon0ctr; - opt->sortedidx[i] = psortedidx; - CINTOpt_non0coeff_byshell(psortedidx, pnon0ctr, ci, iprim, ictr); - pnon0ctr += iprim; - psortedidx += iprim * ictr; - } -}*/ - - -#include -#include -#include - -void CINTrys_roots(int nroots, dtype x, dtype *u, dtype *w); -void CINTsr_rys_roots(int nroots, dtype x, dtype lower, dtype *u, dtype *w); -void CINTstg_roots(int nroots, dtype ta, dtype ua, dtype* rr, dtype* ww); -int CINTsr_rys_polyfits(int nroots, dtype x, dtype lower, dtype *u, dtype *w); - -int CINTrys_schmidt(int nroots, dtype x, dtype lower, dtype *roots, dtype *weights); -int CINTlrys_schmidt(int nroots, dtype x, dtype lower, dtype *roots, dtype *weights); -int CINTrys_laguerre(int n, dtype x, dtype lower, dtype *roots, dtype *weights); -int CINTlrys_laguerre(int n, dtype x, dtype lower, dtype *roots, dtype *weights) {return 0; }; -int CINTrys_jacobi(int n, dtype x, dtype lower, dtype *roots, dtype *weights){ return 0; } -int CINTlrys_jacobi(int n, dtype x, dtype lower, dtype *roots, dtype *weights){ return 0; } -#ifdef HAVE_QUADMATH_H -int CINTqrys_schmidt(int nroots, dtype x, dtype lower, dtype *roots, dtype *weights) {return 0; }; -int CINTqrys_laguerre(int n, dtype x, dtype lower, dtype *roots, dtype *weights){return 0;}; -int CINTqrys_jacobi(int n, dtype x, dtype lower, dtype *roots, dtype *weights){return 0; }; -#else -#define CINTqrys_schmidt CINTlrys_schmidt -#define CINTqrys_laguerre CINTlrys_laguerre -#define CINTqrys_jacobi CINTlrys_jacobi -#endif - -void gamma_inc_like(dtype *f, dtype t, int m){} -void lgamma_inc_like(dtype *f, dtype t, int m){} - - -void fmt_erfc_like(dtype *f, dtype t, dtype lower, int m){} -void fmt1_erfc_like(dtype *f, dtype t, dtype lower, int m); -void fmt_lerfc_like(dtype *f, dtype t, dtype lower, int m){} -void fmt1_lerfc_like(dtype *f, dtype t, dtype lower, int m); -#ifdef HAVE_QUADMATH_H -#define __float128 dtype -void qgamma_inc_like(__float128 *f, __float128 t, int m){} -void fmt_qerfc_like(__float128 *f, __float128 t, __float128 lower, int m){} -void fmt1_qerfc_like(__float128 *f, __float128 t, __float128 lower, int m); -#else -#define qgamma_inc_like lgamma_inc_like -#define fmt_qerfc_like fmt_lerfc_like -#define fmt1_qerfc_like fmt1_lerfc_like -#endif - -#define EXPCUTOFF_SR 40 - - -void CINTinit_int1e_EnvVars(CINTEnvVars *envs, - FINT *ng, FINT *shls, - FINT *atm, FINT natm, - FINT *bas, FINT nbas, dtype *env) { - // FIXME - envs->natm = natm; - envs->nbas = nbas; - envs->atm = atm; - envs->bas = bas; - envs->env = env; - envs->shls = shls; - - //const FINT i_sh = (const int)shls[0]; - //const FINT j_sh = (const int)shls[1]; - const FINT i_sh = shls[0]; - const FINT j_sh = shls[1]; - envs->i_l = bas(ANG_OF, i_sh); - envs->j_l = bas(ANG_OF, j_sh); - envs->x_ctr[0] = bas(NCTR_OF, i_sh); - envs->x_ctr[1] = bas(NCTR_OF, j_sh); - envs->nfi = (envs->i_l+1)*(envs->i_l+2)/2; - envs->nfj = (envs->j_l+1)*(envs->j_l+2)/2; - envs->nf = envs->nfi * envs->nfj; - envs->common_factor = 1; - if (env[PTR_EXPCUTOFF] == 0) { - envs->expcutoff = EXPCUTOFF; - } else { - envs->expcutoff = MAX(MIN_EXPCUTOFF, env[PTR_EXPCUTOFF]); - } - - envs->li_ceil = envs->i_l + ng[IINC]; - envs->lj_ceil = envs->j_l + ng[JINC]; - envs->ri = env + atm(PTR_COORD, bas(ATOM_OF, i_sh)); - envs->rj = env + atm(PTR_COORD, bas(ATOM_OF, j_sh)); - - envs->gbits = ng[GSHIFT]; - envs->ncomp_e1 = ng[POS_E1]; - envs->ncomp_tensor = ng[TENSOR]; - if (ng[SLOT_RYS_ROOTS] > 0) { - envs->nrys_roots = ng[SLOT_RYS_ROOTS]; - } else { - envs->nrys_roots = (envs->li_ceil + envs->lj_ceil)/2 + 1; - } - - FINT dli, dlj; - FINT ibase = envs->li_ceil > envs->lj_ceil; - if (ibase) { - dli = envs->li_ceil + envs->lj_ceil + 1; - dlj = envs->lj_ceil + 1; - envs->rirj[0] = envs->ri[0] - envs->rj[0]; - envs->rirj[1] = envs->ri[1] - envs->rj[1]; - envs->rirj[2] = envs->ri[2] - envs->rj[2]; - } else { - dli = envs->li_ceil + 1; - dlj = envs->li_ceil + envs->lj_ceil + 1; - envs->rirj[0] = envs->rj[0] - envs->ri[0]; - envs->rirj[1] = envs->rj[1] - envs->ri[1]; - envs->rirj[2] = envs->rj[2] - envs->ri[2]; - } - envs->g_stride_i = envs->nrys_roots; - envs->g_stride_j = envs->nrys_roots * dli; - envs->g_size = envs->nrys_roots * dli * dlj; - envs->g_stride_k = envs->g_size; - envs->g_stride_l = envs->g_size; - - /*assert(i_sh < SHLS_MAX); - assert(j_sh < SHLS_MAX); - assert(envs->i_l < ANG_MAX); - assert(envs->j_l < ANG_MAX); - assert(bas(ATOM_OF,i_sh) >= 0); - assert(bas(ATOM_OF,j_sh) >= 0); - assert(bas(ATOM_OF,i_sh) < natm); - assert(bas(ATOM_OF,j_sh) < natm); - assert(envs->nrys_roots < MXRYSROOTS);*/ -} - -void CINTg1e_index_xyz(FINT *idx, CINTEnvVars *envs) -{ - const FINT i_l = envs->i_l; - const FINT j_l = envs->j_l; - const FINT nfi = envs->nfi; - const FINT nfj = envs->nfj; - const FINT di = envs->g_stride_i; - const FINT dj = envs->g_stride_j; - FINT i, j, n; - FINT ofx, ofjx; - FINT ofy, ofjy; - FINT ofz, ofjz; - FINT i_nx[CART_MAX], i_ny[CART_MAX], i_nz[CART_MAX]; - FINT j_nx[CART_MAX], j_ny[CART_MAX], j_nz[CART_MAX]; - - CINTcart_comp(i_nx, i_ny, i_nz, i_l); - CINTcart_comp(j_nx, j_ny, j_nz, j_l); - - ofx = 0; - ofy = envs->g_size; - ofz = envs->g_size * 2; - n = 0; - for (j = 0; j < nfj; j++) { - ofjx = ofx + dj * j_nx[j]; - ofjy = ofy + dj * j_ny[j]; - ofjz = ofz + dj * j_nz[j]; - for (i = 0; i < nfi; i++) { - idx[n+0] = ofjx + di * i_nx[i]; - idx[n+1] = ofjy + di * i_ny[i]; - idx[n+2] = ofjz + di * i_nz[i]; - n += 3; - } - } -} - -FINT CINTg1e_ovlp(dtype *g, CINTEnvVars *envs) -{ - if (print) printf("ovlp\n"); - dtype *gx = g; - dtype *gy = g + envs->g_size; - dtype *gz = g + envs->g_size * 2; - dtype aij = envs->ai[0] + envs->aj[0]; - - gx[0] = 1; - gy[0] = 1; - gz[0] = envs->fac[0] * SQRTPI*M_PI / (aij * sqrt(aij)); - - FINT nmax = envs->li_ceil + envs->lj_ceil; - if (nmax == 0) { - return 1; - } - - dtype *rij = envs->rij; - dtype *rirj = envs->rirj; - FINT lj, di, dj; - FINT i, j, n, ptr; - dtype *rx; - if (envs->li_ceil > envs->lj_ceil) { - - lj = envs->lj_ceil; - di = envs->g_stride_i; - dj = envs->g_stride_j; - rx = envs->ri; - } else { - - lj = envs->li_ceil; - di = envs->g_stride_j; - dj = envs->g_stride_i; - rx = envs->rj; - } - dtype rijrx[3]; - rijrx[0] = rij[0] - rx[0]; - rijrx[1] = rij[1] - rx[1]; - rijrx[2] = rij[2] - rx[2]; - - gx[di] = rijrx[0] * gx[0]; - gy[di] = rijrx[1] * gy[0]; - gz[di] = rijrx[2] * gz[0]; - - dtype aij2 = .5 / aij; - for (i = 1; i < nmax; i++) { - gx[(i+1)*di] = i * aij2 * gx[(i-1)*di] + rijrx[0] * gx[i*di]; - gy[(i+1)*di] = i * aij2 * gy[(i-1)*di] + rijrx[1] * gy[i*di]; - gz[(i+1)*di] = i * aij2 * gz[(i-1)*di] + rijrx[2] * gz[i*di]; - } - - for (j = 1; j <= lj; j++) { - ptr = dj * j; - for (i = 0, n = ptr; i <= nmax-j; i++, n+=di) { - gx[n] = gx[n+di-dj] + rirj[0] * gx[n-dj]; - gy[n] = gy[n+di-dj] + rirj[1] * gy[n-dj]; - gz[n] = gz[n+di-dj] + rirj[2] * gz[n-dj]; - } - } - if (print) printf("end ovlp\n"); - return 1; -} - - -dtype CINTnuc_mod(dtype aij, FINT nuc_id, FINT *atm, dtype *env) -{ - dtype zeta; - if (nuc_id < 0) { - zeta = env[PTR_RINV_ZETA]; - } else if (atm(NUC_MOD_OF, nuc_id) == GAUSSIAN_NUC) { - zeta = env[atm(PTR_ZETA, nuc_id)]; - } else { - zeta = 0; - } - - if (zeta > 0) { - return sqrt(zeta / (aij + zeta)); - } else { - return 1; - } -} - -FINT CINTg1e_nuc(dtype *g, CINTEnvVars *envs, FINT nuc_id) -{ - FINT nrys_roots = envs->nrys_roots; - FINT *atm = envs->atm; - dtype *env = envs->env; - dtype *rij = envs->rij; - dtype *gx = g; - dtype *gy = g + envs->g_size; - dtype *gz = g + envs->g_size * 2; - dtype u[MXRYSROOTS]; - dtype *w = gz; - dtype *cr; - FINT i, j, n; - dtype crij[3]; - dtype x, fac1; - dtype aij = envs->ai[0] + envs->aj[0]; - dtype tau = CINTnuc_mod(aij, nuc_id, atm, env); - - if (nuc_id < 0) { - fac1 = 2*M_PI * envs->fac[0] * tau / aij; - cr = env + PTR_RINV_ORIG; - } else if (atm(NUC_MOD_OF, nuc_id) == FRAC_CHARGE_NUC) { - fac1 = 2*M_PI * -env[atm[PTR_FRAC_CHARGE+nuc_id*ATM_SLOTS]] * envs->fac[0] * tau / aij; - cr = env + atm(PTR_COORD, nuc_id); - } else { - fac1 = 2*M_PI * -fabs(atm[CHARGE_OF+nuc_id*ATM_SLOTS]) * envs->fac[0] * tau / aij; - cr = env + atm(PTR_COORD, nuc_id); - } - crij[0] = cr[0] - rij[0]; - crij[1] = cr[1] - rij[1]; - crij[2] = cr[2] - rij[2]; - x = aij * tau * tau * SQUARE(crij); - CINTrys_roots(nrys_roots, x, u, w); - - for (i = 0; i < nrys_roots; i++) { - gx[i] = 1; - gy[i] = 1; - gz[i] *= fac1; - } - FINT nmax = envs->li_ceil + envs->lj_ceil; - if (nmax == 0) { - return 1; - } - - dtype *p0x, *p0y, *p0z; - dtype *p1x, *p1y, *p1z; - dtype *p2x, *p2y, *p2z; - FINT lj, di, dj; - dtype *rx; - if (envs->li_ceil > envs->lj_ceil) { - - lj = envs->lj_ceil; - di = envs->g_stride_i; - dj = envs->g_stride_j; - rx = envs->ri; - } else { - - lj = envs->li_ceil; - di = envs->g_stride_j; - dj = envs->g_stride_i; - rx = envs->rj; - } - dtype rijrx = rij[0] - rx[0]; - dtype rijry = rij[1] - rx[1]; - dtype rijrz = rij[2] - rx[2]; - dtype aij2 = 0.5 / aij; - dtype ru, rt, r0, r1, r2; - - p0x = gx + di; - p0y = gy + di; - p0z = gz + di; - p1x = gx - di; - p1y = gy - di; - p1z = gz - di; - for (n = 0; n < nrys_roots; n++) { - ru = tau * tau * u[n] / (1 + u[n]); - rt = aij2 - aij2 * ru; - r0 = rijrx + ru * crij[0]; - r1 = rijry + ru * crij[1]; - r2 = rijrz + ru * crij[2]; - - p0x[n] = r0 * gx[n]; - p0y[n] = r1 * gy[n]; - p0z[n] = r2 * gz[n]; - for (i = 1; i < nmax; i++) { - p0x[n+i*di] = i * rt * p1x[n+i*di] + r0 * gx[n+i*di]; - p0y[n+i*di] = i * rt * p1y[n+i*di] + r1 * gy[n+i*di]; - p0z[n+i*di] = i * rt * p1z[n+i*di] + r2 * gz[n+i*di]; - } - } - - dtype rirjx = envs->rirj[0]; - dtype rirjy = envs->rirj[1]; - dtype rirjz = envs->rirj[2]; - for (j = 1; j <= lj; j++) { - p0x = gx + j * dj; - p0y = gy + j * dj; - p0z = gz + j * dj; - p1x = p0x - dj; - p1y = p0y - dj; - p1z = p0z - dj; - p2x = p1x + di; - p2y = p1y + di; - p2z = p1z + di; - for (i = 0; i <= nmax - j; i++) { - for (n = 0; n < nrys_roots; n++) { - p0x[n+i*di] = p2x[n+i*di] + rirjx * p1x[n+i*di]; - p0y[n+i*di] = p2y[n+i*di] + rirjy * p1y[n+i*di]; - p0z[n+i*di] = p2z[n+i*di] + rirjz * p1z[n+i*di]; - } } - } - return 1; -} - -void CINTnabla1i_1e(dtype *f, dtype *g, - FINT li, FINT lj, FINT lk, CINTEnvVars *envs) -{ - const FINT dj = envs->g_stride_j; - const FINT dk = envs->g_stride_k; - const dtype ai2 = -2 * envs->ai[0]; - FINT i, j, k, ptr; - const dtype *gx = g; - const dtype *gy = g + envs->g_size; - const dtype *gz = g + envs->g_size * 2; - dtype *fx = f; - dtype *fy = f + envs->g_size; - dtype *fz = f + envs->g_size * 2; - - for (k = 0; k <= lk; k++) { - for (j = 0; j <= lj; j++) { - ptr = dj * j + dk * k; - - fx[ptr] = ai2 * gx[ptr+1]; - fy[ptr] = ai2 * gy[ptr+1]; - fz[ptr] = ai2 * gz[ptr+1]; - - for (i = 1; i <= li; i++) { - fx[ptr+i] = i * gx[ptr+i-1] + ai2 * gx[ptr+i+1]; - fy[ptr+i] = i * gy[ptr+i-1] + ai2 * gy[ptr+i+1]; - fz[ptr+i] = i * gz[ptr+i-1] + ai2 * gz[ptr+i+1]; - } - } } -} - -void CINTnabla1j_1e(dtype *f, dtype *g, - FINT li, FINT lj, FINT lk, CINTEnvVars *envs) { - if (print) printf("inside GINT1nable_1j_e1\n"); - const FINT dj = envs->g_stride_j; - const FINT dk = envs->g_stride_k; - const dtype aj2 = -2 * envs->aj[0]; - FINT i, j, k, ptr; - const dtype *gx = g; - const dtype *gy = g + envs->g_size; - const dtype *gz = g + envs->g_size * 2; - dtype *fx = f; - dtype *fy = f + envs->g_size; - dtype *fz = f + envs->g_size * 2; - - for (k = 0; k <= lk; k++) { - ptr = dk * k; - - for (i = ptr; i <= ptr+li; i++) { - fx[i] = aj2 * gx[i+dj]; - fy[i] = aj2 * gy[i+dj]; - fz[i] = aj2 * gz[i+dj]; - } - - for (j = 1; j <= lj; j++) { - ptr = dj * j + dk * k; - for (i = ptr; i <= ptr+li; i++) { - fx[i] = j * gx[i-dj] + aj2 * gx[i+dj]; - fy[i] = j * gy[i-dj] + aj2 * gy[i+dj]; - fz[i] = j * gz[i-dj] + aj2 * gz[i+dj]; - } - } - } - if (print) printf("done nabla\n"); -} - - -void CINTnabla1k_1e(dtype *f, dtype *g, - FINT li, FINT lj, FINT lk, CINTEnvVars *envs) -{ - const FINT dj = envs->g_stride_j; - const FINT dk = envs->g_stride_k; - const dtype ak2 = -2 * envs->ak[0]; - FINT i, j, k, ptr; - const dtype *gx = g; - const dtype *gy = g + envs->g_size; - const dtype *gz = g + envs->g_size * 2; - dtype *fx = f; - dtype *fy = f + envs->g_size; - dtype *fz = f + envs->g_size * 2; - - for (j = 0; j <= lj; j++) { - ptr = dj * j; - for (i = ptr; i <= ptr+li; i++) { - fx[i] = ak2 * gx[i+dk]; - fy[i] = ak2 * gy[i+dk]; - fz[i] = ak2 * gz[i+dk]; - } - } - for (k = 1; k <= lk; k++) { - for (j = 0; j <= lj; j++) { - ptr = dj * j + dk * k; - for (i = ptr; i <= ptr+li; i++) { - fx[i] = k * gx[i-dk] + ak2 * gx[i+dk]; - fy[i] = k * gy[i-dk] + ak2 * gy[i+dk]; - fz[i] = k * gz[i-dk] + ak2 * gz[i+dk]; - } - } - } -} - - -void CINTx1i_1e(dtype *f, dtype *g, dtype ri[3], - FINT li, FINT lj, FINT lk, CINTEnvVars *envs) -{ - FINT i, j, k, ptr; - const FINT dj = envs->g_stride_j; - const FINT dk = envs->g_stride_k; - const dtype *gx = g; - const dtype *gy = g + envs->g_size; - const dtype *gz = g + envs->g_size * 2; - dtype *fx = f; - dtype *fy = f + envs->g_size; - dtype *fz = f + envs->g_size * 2; - - for (k = 0; k <= lk; k++) { - for (j = 0; j <= lj; j++) { - ptr = dj * j + dk * k; - for (i = ptr; i <= ptr+li; i++) { - fx[i] = gx[i+1] + ri[0] * gx[i]; - fy[i] = gy[i+1] + ri[1] * gy[i]; - fz[i] = gz[i+1] + ri[2] * gz[i]; - } - } } -} - -void CINTx1j_1e(dtype *f, dtype *g, dtype rj[3], - FINT li, FINT lj, FINT lk, CINTEnvVars *envs) -{ - FINT i, j, k, ptr; - const FINT dj = envs->g_stride_j; - const FINT dk = envs->g_stride_k; - const dtype *gx = g; - const dtype *gy = g + envs->g_size; - const dtype *gz = g + envs->g_size * 2; - dtype *fx = f; - dtype *fy = f + envs->g_size; - dtype *fz = f + envs->g_size * 2; - - for (k = 0; k <= lk; k++) { - for (j = 0; j <= lj; j++) { - ptr = dj * j + dk * k; - for (i = ptr; i <= ptr+li; i++) { - fx[i] = gx[i+dj] + rj[0] * gx[i]; - fy[i] = gy[i+dj] + rj[1] * gy[i]; - fz[i] = gz[i+dj] + rj[2] * gz[i]; - } - } } -} - -void CINTx1k_1e(dtype *f, dtype *g, dtype *rk, - FINT li, FINT lj, FINT lk, CINTEnvVars *envs) -{ - FINT i, j, k, ptr; - const FINT dj = envs->g_stride_j; - const FINT dk = envs->g_stride_k; - const dtype *gx = g; - const dtype *gy = g + envs->g_size; - const dtype *gz = g + envs->g_size * 2; - dtype *fx = f; - dtype *fy = f + envs->g_size; - dtype *fz = f + envs->g_size * 2; - - for (k = 0; k <= lk; k++) { - for (j = 0; j <= lj; j++) { - ptr = dj * j + dk * k; - for (i = ptr; i <= ptr+li; i++) { - fx[i] = gx[i+dk] + rk[0] * gx[i]; - fy[i] = gy[i+dk] + rk[1] * gy[i]; - fz[i] = gz[i+dk] + rk[2] * gz[i]; - } - } } -} - - -void CINTprim_to_ctr(dtype *gc, FINT nf, dtype *gp, - FINT inc, FINT nprim, FINT nctr, dtype *coeff) -{ - FINT n, i, k; - dtype *pgc = gc; - dtype c; - - for (i = 0; i < inc; i++) { - - for (n = 0; n < nctr; n++) { - c = coeff[nprim*n]; - if (c != 0) { - for (k = 0; k < nf; k++) { - pgc[k] += c * gp[k*inc+i]; - } - } - - pgc += nf; - } - } -} - -void CINTprim_to_ctr_0(dtype *gc, dtype *gp, dtype *coeff, size_t nf, - FINT nprim, FINT nctr, FINT non0ctr, FINT *sortedidx) -{ - FINT i; - size_t n; - dtype c0; - - for (i = 0; i < nctr; i++) { - c0 = coeff[nprim* i]; - for (n = 0; n < nf; n++) { - gc[nf*i+n] = c0 * gp[n]; - } - } -} - -void CINTprim_to_ctr_1(dtype *gc, dtype *gp, dtype *coeff, size_t nf, - FINT nprim, FINT nctr, FINT non0ctr, FINT *sortedidx) -{ - FINT i, j; - size_t n; - dtype c0; - - for (i = 0; i < non0ctr; i++) { - c0 = coeff[nprim*sortedidx[i]]; - j = sortedidx[i]; - for (n = 0; n < nf; n++) { - gc[nf*j+n] += c0 * gp[n]; - } - } -} - - -dtype CINTcommon_fac_sp(FINT l) -{ - switch (l) { - case 0: return 0.282094791773878143; - case 1: return 0.488602511902919921; - default: return 1; - } -} - - -#include -#include - -#define PRIM2CTR0(ctrsymb, gp, ngp) \ - if (ctrsymb##_ctr > 1) {\ - if (*ctrsymb##empty) { \ - CINTprim_to_ctr_0(gctr##ctrsymb, gp, c##ctrsymb+ctrsymb##p, \ - ngp, ctrsymb##_prim, ctrsymb##_ctr, \ - non0ctr##ctrsymb[ctrsymb##p], \ - non0idx##ctrsymb+ctrsymb##p*ctrsymb##_ctr); \ - } else { \ - CINTprim_to_ctr_1(gctr##ctrsymb, gp, c##ctrsymb+ctrsymb##p, \ - ngp, ctrsymb##_prim, ctrsymb##_ctr, \ - non0ctr##ctrsymb[ctrsymb##p], \ - non0idx##ctrsymb+ctrsymb##p*ctrsymb##_ctr); \ - } \ - } \ - *ctrsymb##empty = 0 - - - - - - - - - - - - - - - - -ALL_CINT(int1e_ovlp); -ALL_CINT(int1e_nuc); -ALL_CINT_FORTRAN_(int1e_ovlp); -ALL_CINT_FORTRAN_(int1e_nuc); - - -#include -//#include - -#define OF_CMPLX 2 - -void CINTdset0(FINT n, dtype *x) -{ - FINT i; - for (i = 0; i < n; i++) { - x[i] = 0; - } -} - - -void CINTdaxpy2v(FINT n, dtype a, dtype *x, dtype *y, dtype *v) -{ - - - FINT i; - for (i = 0; i < n; i++) { - v[i] = a * x[i] + y[i]; - } -} - - -void CINTdmat_transpose(dtype *a_t, dtype *a, FINT m, FINT n) -{ - FINT i, j, k; - - for (j = 0; j < n-3; j+=4) { -//#pragma GCC ivdep - - for (i = 0; i < m; i++) { - a_t[(j+0)*m+i] = a[i*n+j+0]; - a_t[(j+1)*m+i] = a[i*n+j+1]; - a_t[(j+2)*m+i] = a[i*n+j+2]; - a_t[(j+3)*m+i] = a[i*n+j+3]; - } - } - - //printf("n-j: %d\n", n-j); - - switch (n-j) { - case 1: - //#pragma GCC ivdep - for (i = 0; i < m; i++) { - a_t[j*m+i] = a[i*n+j]; - } - break; - case 2: - //#pragma GCC ivdep - for (i = 0; i < m; i++) { - a_t[(j+0)*m+i] = a[i*n+j+0]; - a_t[(j+1)*m+i] = a[i*n+j+1]; - } - break; - case 3: - //#pragma GCC ivdep - for (i = 0; i < m; i++) { - a_t[(j+0)*m+i] = a[i*n+j+0]; - a_t[(j+1)*m+i] = a[i*n+j+1]; - a_t[(j+2)*m+i] = a[i*n+j+2]; - } - break; - } -} - - -void CINTdplus_transpose(dtype *a_t, dtype *a, FINT m, FINT n) -{ - FINT i, j, k; - - for (j = 0; j < n-3; j+=4) { -#pragma GCC ivdep - for (i = 0; i < m; i++) { - a_t[(j+0)*m+i] += a[i*n+j+0]; - a_t[(j+1)*m+i] += a[i*n+j+1]; - a_t[(j+2)*m+i] += a[i*n+j+2]; - a_t[(j+3)*m+i] += a[i*n+j+3]; - } - } - - switch (n-j) { - case 1: -#pragma GCC ivdep - for (i = 0; i < m; i++) { - a_t[j*m+i] += a[i*n+j]; - } - break; - case 2: -#pragma GCC ivdep - for (i = 0; i < m; i++) { - a_t[(j+0)*m+i] += a[i*n+j+0]; - a_t[(j+1)*m+i] += a[i*n+j+1]; - } - break; - case 3: -#pragma GCC ivdep - for (i = 0; i < m; i++) { - a_t[(j+0)*m+i] += a[i*n+j+0]; - a_t[(j+1)*m+i] += a[i*n+j+1]; - a_t[(j+2)*m+i] += a[i*n+j+2]; - } - break; - } -} - - -void CINTzmat_transpose(dtype *a_t, dtype *a, FINT m, FINT n) -{ - FINT i, j; - - switch (n) { - case 2: - for (i = 0; i < m; i++) { - a_t[i ] = a[2*i+0]; - a_t[i+m] = a[2*i+1]; - } - break; - default: - switch (m) { - case 2: for (i = 0; i < n; i++) { - a_t[2*i+0] = a[i ]; - a_t[2*i+1] = a[i+n]; - } - break; - default: - for (i = 0; i < n; i++) { - for (j = 0; j < m; j++) { - a_t[i*m+j] = a[j*n+i]; - } - } - } - } -} - - -void CINTdgemm_NN1(FINT m, FINT n, FINT k, - dtype *a, dtype *b, dtype *c, FINT ldc) -{ - FINT i, j, kp; - dtype bi; - for (j = 0; j < n; j++) { - for (i = 0; i < m; i++) { - c[i+ldc*j] = 0; - } - for (kp = 0; kp < k; kp++) { - bi = b[kp+k*j]; -#pragma GCC ivdep - for (i = 0; i < m; i++) { - c[i+ldc*j] += a[i+m*kp] * bi; - } - } - } -} - -void CINTdgemm_NN(FINT m, FINT n, FINT k, - dtype *a, dtype *b, dtype *c) -{ - CINTdgemm_NN1(m, n, k, a, b, c, m); -} - -void CINTdgemm_TN(FINT m, FINT n, FINT k, - dtype *a, dtype *b, dtype *c) -{ - FINT i, j, kp; - dtype ci; - for (j = 0; j < n; j++) { - for (i = 0; i < m; i++) { - ci = 0; -#pragma GCC ivdep - for (kp = 0; kp < k; kp++) { - ci += a[kp+k*i] * b[kp+k*j]; - } - c[i+m*j] = ci; - } - } -} - -void CINTdgemm_NT(FINT m, FINT n, FINT k, - dtype *a, dtype *b, dtype *c) -{ - FINT i, j, kp; - dtype bi; - for (j = 0; j < n; j++) { - for (i = 0; i < m; i++) { - c[i+m*j] = 0; - } - for (kp = 0; kp < k; kp++) { - bi = b[j+n*kp]; -#pragma GCC ivdep - for (i = 0; i < m; i++) { - c[i+m*j] += a[i+m*kp] * bi; - } - } - } -} - - -#include -//#include - - - -dtype CINTsquare_dist(const dtype *r1, const dtype *r2) -{ - dtype r12[3]; - - r12[0] = r1[0] - r2[0]; - r12[1] = r1[1] - r2[1]; - r12[2] = r1[2] - r2[2]; - - return r12[0] * r12[0] + r12[1] * r12[1] + r12[2] * r12[2]; -} - -/*static dtype _gaussian_int(FINT n, dtype alpha) -{ - dtype n1 = (n + 1) * .5; - return exp(lgamma(n1)) / (2. * pow(alpha, n1)); -} - -dtype CINTgto_norm(FINT n, dtype a) -{ - - return 1. / sqrt(_gaussian_int(n*2+2, 2*a)); -} -dtype CINTgto_norm_(FINT *n, dtype *a) -{ - return CINTgto_norm(*n, *a); -}*/ - - -#include -//#include - -static dtype g_trans_cart2sph[] = { - 1, - -#ifdef PYPZPX - - 0, 1, 0, 0, 0, 1, 1, 0, 0, -#else -1, 0, 0, 0, 1, 0, 0, 0, 1, -#endif - 0, 1.092548430592079070, 0, 0, 0, 0, 0, 0, 0, 0, 1.092548430592079070, 0, -0.315391565252520002, 0, 0, -0.315391565252520002, 0, 0.630783130505040012, 0, - 0, 1.092548430592079070, 0, 0, 0, 0.546274215296039535, 0, 0, -0.546274215296039535, 0, 0, 0, 1.770130769779930531, - 0, 0, 0, 0, -0.590043589926643510, 0, 0, 0, 0, 0, 0, 0, 2.890611442640554055, 0, - 0, 0, 0, 0, 0, -0.457045799464465739, 0, 0, 0, 0, -0.457045799464465739, 0, 1.828183197857862944, 0, - 0, 0, -1.119528997770346170, 0, 0, 0, 0, -1.119528997770346170, 0, 0.746352665180230782, -0.457045799464465739, 0, 0, - -0.457045799464465739, 0, 1.828183197857862944, 0, 0, 0, 0, 0, 0, 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0, 0, 0, 0, 0, 0, 0, -6.79519996490629405, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, - 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, -}; - -static FINT _len_spinor(FINT kappa, FINT l) -{ - if (0 == kappa) { - return 4 * l + 2; - } else if (kappa < 0) { - return 2 * l + 2; - } else { - return 2 * l; - } -} - -static int _len_cart[] = { - 1, 3, 6, 10, 15, 21, 28, 36, 45, 55, 66, 78, 91, 105, 120, 136 -}; - -struct cart2sp_t { - dtype *cart2sph; - dtype *cart2j_lt_lR; - dtype *cart2j_lt_lI; - dtype *cart2j_gt_lR; - dtype *cart2j_gt_lI; -}; - -// hardcoded g_c2s;; warning -static struct cart2sp_t g_c2s[] = { - {g_trans_cart2sph ,g_trans_cart2jR , g_trans_cart2jI , g_trans_cart2jR , g_trans_cart2jI }, - {g_trans_cart2sph+1 ,g_trans_cart2jR+4 , g_trans_cart2jI+4 , g_trans_cart2jR+16 , g_trans_cart2jI+16 }, - /*{g_trans_cart2sph+10 ,g_trans_cart2jR+40 , g_trans_cart2jI+40 , g_trans_cart2jR+88 , g_trans_cart2jI+88 }, - {g_trans_cart2sph+40 ,g_trans_cart2jR+160 , g_trans_cart2jI+160 , g_trans_cart2jR+280 , g_trans_cart2jI+280 }, - {g_trans_cart2sph+110 ,g_trans_cart2jR+440 , g_trans_cart2jI+440 , g_trans_cart2jR+680 , g_trans_cart2jI+680 }, - {g_trans_cart2sph+245 ,g_trans_cart2jR+980 , g_trans_cart2jI+980 , g_trans_cart2jR+1400 , g_trans_cart2jI+1400 }, - {g_trans_cart2sph+476 ,g_trans_cart2jR+1904 , g_trans_cart2jI+1904 , g_trans_cart2jR+2576 , g_trans_cart2jI+2576 }, - {g_trans_cart2sph+840 ,g_trans_cart2jR+3360 , g_trans_cart2jI+3360 , g_trans_cart2jR+4368 , g_trans_cart2jI+4368 }, - {g_trans_cart2sph+1380,g_trans_cart2jR+5520 , g_trans_cart2jI+5520 , g_trans_cart2jR+6960 , g_trans_cart2jI+6960 }, - {g_trans_cart2sph+2145,g_trans_cart2jR+8580 , g_trans_cart2jI+8580 , g_trans_cart2jR+10560, g_trans_cart2jI+10560}, - {g_trans_cart2sph+3190,g_trans_cart2jR+12760, g_trans_cart2jI+12760, g_trans_cart2jR+15400, g_trans_cart2jI+15400}, - {g_trans_cart2sph+4576,g_trans_cart2jR+18304, g_trans_cart2jI+18304, g_trans_cart2jR+21736, g_trans_cart2jI+21736}, - {g_trans_cart2sph+6370,g_trans_cart2jR+25480, g_trans_cart2jI+25480, g_trans_cart2jR+29848, g_trans_cart2jI+29848}, - {g_trans_cart2sph+8645, NULL, NULL, NULL, NULL}, - {g_trans_cart2sph+11480, NULL, NULL, NULL, NULL}, - {g_trans_cart2sph+14960, NULL, NULL, NULL, NULL},*/ -}; - - -static dtype *a_bra_cart2spheric(dtype *gsph, FINT nket, dtype *gcart, FINT l) -{ - FINT nf = _len_cart[l]; - FINT nd = l * 2 + 1; - CINTdgemm_TN(nd, nket, nf, g_c2s[l].cart2sph, gcart, gsph); - return gsph; -} - -static dtype *a_ket_cart2spheric(dtype *gsph, dtype *gcart, - FINT lds, FINT nbra, FINT l) -{ - FINT nf = _len_cart[l]; - FINT nd = l * 2 + 1; - CINTdgemm_NN1(nbra, nd, nf, gcart, g_c2s[l].cart2sph, gsph, lds); - return gsph; -} - - -static dtype *s_bra_cart2spheric(dtype *gsph, FINT nket, dtype *gcart, FINT l) -{ - - return gcart; -} -static dtype *s_ket_cart2spheric(dtype *gsph, dtype *gcart, - FINT lds, FINT nbra, FINT l) -{ - - return gcart; -} -static dtype *s_ket_cart2spheric_copy(dtype *gsph, dtype *gcart, - FINT lds, FINT nbra, FINT l) -{ - FINT i; - for (i = 0; i < nbra; i++) { - gsph[i] = gcart[i]; - } - return gsph; -} - - -static dtype *p_bra_cart2spheric(dtype *gsph, FINT nket, dtype *gcart, FINT l) -{ -#ifdef PYPZPX - FINT i; - for (i = 0; i < nket; i++) { - gsph[i*3+0] = gcart[i*3+1]; - gsph[i*3+1] = gcart[i*3+2]; - gsph[i*3+2] = gcart[i*3+0]; - } - return gsph; -#else - return gcart; -#endif -} -static dtype *p_ket_cart2spheric(dtype *gsph, dtype *gcart, - FINT lds, FINT nbra, FINT l) -{ -#ifdef PYPZPX - FINT i; - for (i = 0; i < nbra; i++) { - gsph[0*nbra+i] = gcart[1*nbra+i]; - gsph[1*nbra+i] = gcart[2*nbra+i]; - gsph[2*nbra+i] = gcart[0*nbra+i]; - } - return gsph; -#else - return gcart; -#endif -} -static dtype *p_ket_cart2spheric_copy(dtype *gsph, dtype *gcart, - FINT lds, FINT nbra, FINT l) -{ - FINT i; -#ifdef PYPZPX - for (i = 0; i < nbra; i++) { - gsph[0*nbra+i] = gcart[1*nbra+i]; - gsph[1*nbra+i] = gcart[2*nbra+i]; - gsph[2*nbra+i] = gcart[0*nbra+i]; - } -#else - for (i = 0; i < nbra; i++) { - gsph[0*lds+i] = gcart[0*nbra+i]; - gsph[1*lds+i] = gcart[1*nbra+i]; - gsph[2*lds+i] = gcart[2*nbra+i]; - } -#endif - return gsph; -} - - -static dtype *d_bra_cart2spheric(dtype *gsph, FINT nket, dtype *gcart, FINT l) -{ - return gsph; // NOT IMPLEMENTED YET, g_c2s takes too much memory for single tile. - dtype *coeff_c2s = g_c2s[2].cart2sph; - dtype *pgsph = gsph; - FINT i; - for (i = 0; i < nket; i++) { - gsph[0] = coeff_c2s[ 1] * gcart[1]; - gsph[1] = coeff_c2s[10] * gcart[4]; - gsph[2] = coeff_c2s[12] * gcart[0] - + coeff_c2s[15] * gcart[3] - + coeff_c2s[17] * gcart[5]; - gsph[3] = coeff_c2s[20] * gcart[2]; - gsph[4] = coeff_c2s[24] * gcart[0] - + coeff_c2s[27] * gcart[3]; - gsph += 5; - gcart += 6; - } - return pgsph; -} -static dtype *d_ket_cart2spheric(dtype *gsph, dtype *gcart, - FINT lds, FINT nbra, FINT l) -{ - return gsph; // NOT IMPLEMENTED YET, g_c2s takes too much memory. - dtype *coeff_c2s = g_c2s[2].cart2sph; - dtype *pgsph = gsph; - FINT i; - for (i = 0; i < nbra; i++) { - gsph[0*lds+i] = coeff_c2s[ 1] * gcart[1*nbra+i]; - } - for (i = 0; i < nbra; i++) { - gsph[1*lds+i] = coeff_c2s[10] * gcart[4*nbra+i]; - } - for (i = 0; i < nbra; i++) { - gsph[2*lds+i] = coeff_c2s[12] * gcart[0*nbra+i] - + coeff_c2s[15] * gcart[3*nbra+i] - + coeff_c2s[17] * gcart[5*nbra+i]; - } - for (i = 0; i < nbra; i++) { - gsph[3*lds+i] = coeff_c2s[20] * gcart[2*nbra+i]; - } - for (i = 0; i < nbra; i++) { - gsph[4*lds+i] = coeff_c2s[24] * gcart[0*nbra+i] - + coeff_c2s[27] * gcart[3*nbra+i]; - } - return pgsph; -} - - -static dtype *f_bra_cart2spheric(dtype *gsph, FINT nket, dtype *gcart, FINT l) -{ - return gsph; // Not implemented yet, g_c2s takes too much memory for single tile. - dtype *coeff_c2s = g_c2s[3].cart2sph; - dtype *pgsph = gsph; - FINT i; - for (i = 0; i < nket; i++) { - gsph[0] = coeff_c2s[ 1] * gcart[1] - + coeff_c2s[ 6] * gcart[6]; - gsph[1] = coeff_c2s[14] * gcart[4]; - gsph[2] = coeff_c2s[21] * gcart[1] - + coeff_c2s[26] * gcart[6] - + coeff_c2s[28] * gcart[8]; - gsph[3] = coeff_c2s[32] * gcart[2] - + coeff_c2s[37] * gcart[7] - + coeff_c2s[39] * gcart[9]; - gsph[4] = coeff_c2s[40] * gcart[0] - + coeff_c2s[43] * gcart[3] - + coeff_c2s[45] * gcart[5]; - gsph[5] = coeff_c2s[52] * gcart[2] - + coeff_c2s[57] * gcart[7]; - gsph[6] = coeff_c2s[60] * gcart[0] - + coeff_c2s[63] * gcart[3]; - gsph += 7; - gcart += 10; - } - return pgsph; -} -static dtype *f_ket_cart2spheric(dtype *gsph, dtype *gcart, - FINT lds, FINT nbra, FINT l) -{ - return gsph; // Not implemented yet, g_c2s takes too much memory for single tile. - dtype *coeff_c2s = g_c2s[3].cart2sph; - dtype *pgsph = gsph; - FINT i; - for (i = 0; i < nbra; i++) { - gsph[0*lds+i] = coeff_c2s[ 1] * gcart[1*nbra+i] - + coeff_c2s[ 6] * gcart[6*nbra+i]; - } - for (i = 0; i < nbra; i++) { - gsph[1*lds+i] = coeff_c2s[14] * gcart[4*nbra+i]; - } - for (i = 0; i < nbra; i++) { - gsph[2*lds+i] = coeff_c2s[21] * gcart[1*nbra+i] - + coeff_c2s[26] * gcart[6*nbra+i] - + coeff_c2s[28] * gcart[8*nbra+i]; - } - for (i = 0; i < nbra; i++) { - gsph[3*lds+i] = coeff_c2s[32] * gcart[2*nbra+i] - + coeff_c2s[37] * gcart[7*nbra+i] - + coeff_c2s[39] * gcart[9*nbra+i]; - } - for (i = 0; i < nbra; i++) { - gsph[4*lds+i] = coeff_c2s[40] * gcart[0*nbra+i] - + coeff_c2s[43] * gcart[3*nbra+i] - + coeff_c2s[45] * gcart[5*nbra+i]; - } - for (i = 0; i < nbra; i++) { - gsph[5*lds+i] = coeff_c2s[52] * gcart[2*nbra+i] - + coeff_c2s[57] * gcart[7*nbra+i]; - } - for (i = 0; i < nbra; i++) { - gsph[6*lds+i] = coeff_c2s[60] * gcart[0*nbra+i] - + coeff_c2s[63] * gcart[3*nbra+i]; - } - return pgsph; -} - - -static dtype *g_bra_cart2spheric(dtype *gsph, FINT nket, dtype *gcart, FINT l) -{ - return gsph; // Not implemented yet, g_c2s takes too much memory for single tile. - dtype *coeff_c2s = g_c2s[4].cart2sph; - dtype *pgsph = gsph; - FINT i; - for (i = 0; i < nket; i++) { - gsph[0] = coeff_c2s[ 1] * gcart[ 1] - + coeff_c2s[ 6] * gcart[ 6]; - gsph[1] = coeff_c2s[ 19] * gcart[ 4] - + coeff_c2s[ 26] * gcart[11]; - gsph[2] = coeff_c2s[ 31] * gcart[ 1] - + coeff_c2s[ 36] * gcart[ 6] - + coeff_c2s[ 38] * gcart[ 8]; - gsph[3] = coeff_c2s[ 49] * gcart[ 4] - + coeff_c2s[ 56] * gcart[11] - + coeff_c2s[ 58] * gcart[13]; - gsph[4] = coeff_c2s[ 60] * gcart[ 0] - + coeff_c2s[ 63] * gcart[ 3] - + coeff_c2s[ 65] * gcart[ 5] - + coeff_c2s[ 70] * gcart[10] - + coeff_c2s[ 72] * gcart[12] - + coeff_c2s[ 74] * gcart[14]; - gsph[5] = coeff_c2s[ 77] * gcart[ 2] - + coeff_c2s[ 82] * gcart[ 7] - + coeff_c2s[ 84] * gcart[ 9]; - gsph[6] = coeff_c2s[ 90] * gcart[ 0] - + coeff_c2s[ 95] * gcart[ 5] - + coeff_c2s[100] * gcart[10] - + coeff_c2s[102] * gcart[12]; - gsph[7] = coeff_c2s[107] * gcart[ 2] - + coeff_c2s[112] * gcart[ 7]; - gsph[8] = coeff_c2s[120] * gcart[ 0] - + coeff_c2s[123] * gcart[ 3] - + coeff_c2s[130] * gcart[10]; - gsph += 9; - gcart += 15; - } - return pgsph; -} -static dtype *g_ket_cart2spheric(dtype *gsph, dtype *gcart, - FINT lds, FINT nbra, FINT l) -{ - return gsph; // Not implemented yet, g_c2s takes too much memory for single tile. - dtype *coeff_c2s = g_c2s[4].cart2sph; - dtype *pgsph = gsph; - FINT i; - for (i = 0; i < nbra; i++) { - gsph[0*lds+i] = coeff_c2s[ 1] * gcart[ 1*nbra+i] - + coeff_c2s[ 6] * gcart[ 6*nbra+i]; - } - for (i = 0; i < nbra; i++) { - gsph[1*lds+i] = coeff_c2s[ 19] * gcart[ 4*nbra+i] - + coeff_c2s[ 26] * gcart[11*nbra+i]; - } - for (i = 0; i < nbra; i++) { - gsph[2*lds+i] = coeff_c2s[ 31] * gcart[ 1*nbra+i] - + coeff_c2s[ 36] * gcart[ 6*nbra+i] - + coeff_c2s[ 38] * gcart[ 8*nbra+i]; - } - for (i = 0; i < nbra; i++) { - gsph[3*lds+i] = coeff_c2s[ 49] * gcart[ 4*nbra+i] - + coeff_c2s[ 56] * gcart[11*nbra+i] - + coeff_c2s[ 58] * gcart[13*nbra+i]; - } - for (i = 0; i < nbra; i++) { - gsph[4*lds+i] = coeff_c2s[ 60] * gcart[ 0*nbra+i] - + coeff_c2s[ 63] * gcart[ 3*nbra+i] - + coeff_c2s[ 65] * gcart[ 5*nbra+i] - + coeff_c2s[ 70] * gcart[10*nbra+i] - + coeff_c2s[ 72] * gcart[12*nbra+i] - + coeff_c2s[ 74] * gcart[14*nbra+i]; - } - for (i = 0; i < nbra; i++) { - gsph[5*lds+i] = coeff_c2s[ 77] * gcart[ 2*nbra+i] - + coeff_c2s[ 82] * gcart[ 7*nbra+i] - + coeff_c2s[ 84] * gcart[ 9*nbra+i]; - } - for (i = 0; i < nbra; i++) { - gsph[6*lds+i] = coeff_c2s[ 90] * gcart[ 0*nbra+i] - + coeff_c2s[ 95] * gcart[ 5*nbra+i] - + coeff_c2s[100] * gcart[10*nbra+i] - + coeff_c2s[102] * gcart[12*nbra+i]; - } - for (i = 0; i < nbra; i++) { - gsph[7*lds+i] = coeff_c2s[107] * gcart[ 2*nbra+i] - + coeff_c2s[112] * gcart[ 7*nbra+i]; - } - for (i = 0; i < nbra; i++) { - gsph[8*lds+i] = coeff_c2s[120] * gcart[ 0*nbra+i] - + coeff_c2s[123] * gcart[ 3*nbra+i] - + coeff_c2s[130] * gcart[10*nbra+i]; - } - return pgsph; -} - - -// c2s hardcoded array -#ifdef __cplusplus -//dtype *(*c2s_bra_sph[16])(...) = { -typedef dtype *(*Funcs) (dtype *gsph, int nket, dtype *gcart, int l); -Funcs c2s_bra_sph[16] = { -#else -dtype *(*c2s_bra_sph[])() = { -#endif - s_bra_cart2spheric, - p_bra_cart2spheric, - d_bra_cart2spheric, - f_bra_cart2spheric, - g_bra_cart2spheric, - a_bra_cart2spheric, - a_bra_cart2spheric, - a_bra_cart2spheric, - a_bra_cart2spheric, - a_bra_cart2spheric, - a_bra_cart2spheric, - a_bra_cart2spheric, - a_bra_cart2spheric, - a_bra_cart2spheric, - a_bra_cart2spheric, - a_bra_cart2spheric, -}; - -dtype *(*c2s_ket_sph[])(dtype *gsph, dtype *gcart, - FINT lds, FINT nbra, FINT l) = { - s_ket_cart2spheric, - p_ket_cart2spheric, - d_ket_cart2spheric, - f_ket_cart2spheric, - g_ket_cart2spheric, - a_ket_cart2spheric, - a_ket_cart2spheric, - a_ket_cart2spheric, - a_ket_cart2spheric, - a_ket_cart2spheric, - a_ket_cart2spheric, - a_ket_cart2spheric, - a_ket_cart2spheric, - a_ket_cart2spheric, - a_ket_cart2spheric, - a_ket_cart2spheric, -}; - -dtype *(*c2s_ket_sph1[])(dtype *gsph, dtype *gcart, - FINT lds, FINT nbra, FINT l) = { - s_ket_cart2spheric_copy, - p_ket_cart2spheric_copy, - d_ket_cart2spheric, - f_ket_cart2spheric, - g_ket_cart2spheric, - a_ket_cart2spheric, - a_ket_cart2spheric, - a_ket_cart2spheric, - a_ket_cart2spheric, - a_ket_cart2spheric, - a_ket_cart2spheric, - a_ket_cart2spheric, - a_ket_cart2spheric, - a_ket_cart2spheric, - a_ket_cart2spheric, - a_ket_cart2spheric, -}; - - - -static void a_bra_cart2spinor_si(dtype *gspR, dtype *gspI, - dtype *gx, dtype *gy, dtype *gz, dtype *g1, - FINT nket, FINT kappa, FINT l) -{ - FINT nf = _len_cart[l]; - FINT nd = _len_spinor(kappa, l); - dtype *gspaR = gspR; - dtype *gspaI = gspI; - dtype *gspbR = gspR + nket * nd; - dtype *gspbI = gspI + nket * nd; - dtype *coeffR, *coeffI; - if (kappa < 0) { - coeffR = g_c2s[l].cart2j_gt_lR; - coeffI = g_c2s[l].cart2j_gt_lI; - } else { - coeffR = g_c2s[l].cart2j_lt_lR; - coeffI = g_c2s[l].cart2j_lt_lI; - } - - FINT i, j, n; - dtype saR, saI, sbR, sbI, caR, caI, cbR, cbI, v1, vx, vy, vz; - - for (j = 0; j < nket; j++) { - for (i = 0; i < nd; i++) { - saR = 0; - saI = 0; - sbR = 0; - sbI = 0; -#pragma GCC ivdep - for (n = 0; n < nf; n++) { - v1 = g1[j*nf+n]; - vx = gx[j*nf+n]; - vy = gy[j*nf+n]; - vz = gz[j*nf+n]; - caR = coeffR[i*nf*2 +n]; - caI = coeffI[i*nf*2 +n]; - cbR = coeffR[i*nf*2+nf+n]; - cbI = coeffI[i*nf*2+nf+n]; - saR += caR * v1 + caI * vz - cbR * vy + cbI * vx; - saI +=-caI * v1 + caR * vz + cbI * vy + cbR * vx; - sbR += cbR * v1 - cbI * vz + caR * vy + caI * vx; - sbI +=-cbI * v1 - cbR * vz - caI * vy + caR * vx; - } - gspaR[j*nd+i] = saR; - gspaI[j*nd+i] = saI; - gspbR[j*nd+i] = sbR; - gspbI[j*nd+i] = sbI; - } } -} - -static void a_bra_cart2spinor_sf(dtype *gspR, dtype *gspI, - dtype *gx, dtype *gy, dtype *gz, dtype *g1, - FINT nket, FINT kappa, FINT l) -{ - FINT nf = _len_cart[l]; - FINT nd = _len_spinor(kappa, l); - dtype *gspaR = gspR; - dtype *gspaI = gspI; - dtype *gspbR = gspR + nket * nd; - dtype *gspbI = gspI + nket * nd; - dtype *coeffR, *coeffI; - if (kappa < 0) { - coeffR = g_c2s[l].cart2j_gt_lR; - coeffI = g_c2s[l].cart2j_gt_lI; - } else { - coeffR = g_c2s[l].cart2j_lt_lR; - coeffI = g_c2s[l].cart2j_lt_lI; - } - - FINT i, j, n; - dtype saR, saI, sbR, sbI, caR, caI, cbR, cbI, v1; - - for (j = 0; j < nket; j++) { - for (i = 0; i < nd; i++) { - saR = 0; - saI = 0; - sbR = 0; - sbI = 0; -#pragma GCC ivdep - for (n = 0; n < nf; n++) { - v1 = g1[j*nf+n]; - caR = coeffR[i*nf*2 +n]; - caI = coeffI[i*nf*2 +n]; - cbR = coeffR[i*nf*2+nf+n]; - cbI = coeffI[i*nf*2+nf+n]; - saR += caR * v1; - saI +=-caI * v1; - sbR += cbR * v1; - sbI +=-cbI * v1; - } - gspaR[j*nd+i] = saR; - gspaI[j*nd+i] = saI; - gspbR[j*nd+i] = sbR; - gspbI[j*nd+i] = sbI; - } } -} - -static void a_bra1_cart2spinor_si(dtype *gspR, dtype *gspI, - dtype *gx, dtype *gy, dtype *gz, dtype *g1, - FINT ngrids, FINT nket, FINT kappa, FINT l) -{ - FINT nf = _len_cart[l]; - FINT nd = _len_spinor(kappa, l); - FINT ndg = nd * ngrids; - dtype *gspaR = gspR; - dtype *gspaI = gspI; - dtype *gspbR = gspR + nket * ndg; - dtype *gspbI = gspI + nket * ndg; - dtype *coeffR, *coeffI; - if (kappa < 0) { - coeffR = g_c2s[l].cart2j_gt_lR; - coeffI = g_c2s[l].cart2j_gt_lI; - } else { - coeffR = g_c2s[l].cart2j_lt_lR; - coeffI = g_c2s[l].cart2j_lt_lI; - } - - FINT i, j, n, m; - dtype caR, caI, cbR, cbI, v1, vx, vy, vz; - - for (j = 0; j < nket; j++) { -#pragma GCC ivdep - for (i = 0; i < ndg; i++) { - gspaR[j*ndg+i] = 0; - gspaI[j*ndg+i] = 0; - gspbR[j*ndg+i] = 0; - gspbI[j*ndg+i] = 0; - } - for (i = 0; i < nd; i++) { - for (n = 0; n < nf; n++) { - caR = coeffR[i*nf*2 +n]; - caI = coeffI[i*nf*2 +n]; - cbR = coeffR[i*nf*2+nf+n]; - cbI = coeffI[i*nf*2+nf+n]; -#pragma GCC ivdep - for (m = 0; m < ngrids; m++) { - v1 = g1[(j*nf+n)*ngrids+m]; - vx = gx[(j*nf+n)*ngrids+m]; - vy = gy[(j*nf+n)*ngrids+m]; - vz = gz[(j*nf+n)*ngrids+m]; - gspaR[(j*nd+i)*ngrids+m] += caR * v1 + caI * vz - cbR * vy + cbI * vx; - gspaI[(j*nd+i)*ngrids+m] +=-caI * v1 + caR * vz + cbI * vy + cbR * vx; - gspbR[(j*nd+i)*ngrids+m] += cbR * v1 - cbI * vz + caR * vy + caI * vx; - gspbI[(j*nd+i)*ngrids+m] +=-cbI * v1 - cbR * vz - caI * vy + caR * vx; - } - } } - } -} - -static void a_bra1_cart2spinor_sf(dtype *gspR, dtype *gspI, - dtype *gx, dtype *gy, dtype *gz, dtype *g1, - FINT ngrids, FINT nket, FINT kappa, FINT l) -{ - FINT nf = _len_cart[l]; - FINT nd = _len_spinor(kappa, l); - FINT ndg = nd * ngrids; - dtype *gspaR = gspR; - dtype *gspaI = gspI; - dtype *gspbR = gspR + nket * ndg; - dtype *gspbI = gspI + nket * ndg; - dtype *coeffR, *coeffI; - if (kappa < 0) { - coeffR = g_c2s[l].cart2j_gt_lR; - coeffI = g_c2s[l].cart2j_gt_lI; - } else { - coeffR = g_c2s[l].cart2j_lt_lR; - coeffI = g_c2s[l].cart2j_lt_lI; - } - - FINT i, j, n, m; - dtype caR, caI, cbR, cbI, v1; - - for (j = 0; j < nket; j++) { -#pragma GCC ivdep - for (i = 0; i < ndg; i++) { - gspaR[j*ndg+i] = 0; - gspaI[j*ndg+i] = 0; - gspbR[j*ndg+i] = 0; - gspbI[j*ndg+i] = 0; - } - for (i = 0; i < nd; i++) { - for (n = 0; n < nf; n++) { - caR = coeffR[i*nf*2 +n]; - caI = coeffI[i*nf*2 +n]; - cbR = coeffR[i*nf*2+nf+n]; - cbI = coeffI[i*nf*2+nf+n]; -#pragma GCC ivdep - for (m = 0; m < ngrids; m++) { - v1 = g1[(j*nf+n)*ngrids+m]; - gspaR[(j*nd+i)*ngrids+m] += caR * v1; - gspaI[(j*nd+i)*ngrids+m] +=-caI * v1; - gspbR[(j*nd+i)*ngrids+m] += cbR * v1; - gspbI[(j*nd+i)*ngrids+m] +=-cbI * v1; - } - } } - } -} - -static void a_bra1_cart2spinor_zi(dtype *gspR, dtype *gspI, - dtype *gx, dtype *gy, dtype *gz, dtype *g1, - FINT ngrids, FINT nket, FINT kappa, FINT l) -{ - FINT nf = _len_cart[l]; - FINT nd = _len_spinor(kappa, l); - FINT ndg = nd * ngrids; - dtype *gspaR = gspR; - dtype *gspaI = gspI; - dtype *gspbR = gspR + nket * ndg; - dtype *gspbI = gspI + nket * ndg; - dtype *gxR = gx; - dtype *gyR = gy; - dtype *gzR = gz; - dtype *g1R = g1; - dtype *gxI = gx + nket * nf * ngrids; - dtype *gyI = gy + nket * nf * ngrids; - dtype *gzI = gz + nket * nf * ngrids; - dtype *g1I = g1 + nket * nf * ngrids; - dtype *coeffR, *coeffI; - if (kappa < 0) { - coeffR = g_c2s[l].cart2j_gt_lR; - coeffI = g_c2s[l].cart2j_gt_lI; - } else { - coeffR = g_c2s[l].cart2j_lt_lR; - coeffI = g_c2s[l].cart2j_lt_lI; - } - - FINT i, j, n, m; - dtype caR, caI, cbR, cbI; - dtype v1R, vxR, vyR, vzR; - dtype v1I, vxI, vyI, vzI; - dtype v11R, v12R, v21R, v22R; - dtype v11I, v12I, v21I, v22I; - - for (j = 0; j < nket; j++) { -#pragma GCC ivdep - for (i = 0; i < ndg; i++) { - gspaR[j*ndg+i] = 0; - gspaI[j*ndg+i] = 0; - gspbR[j*ndg+i] = 0; - gspbI[j*ndg+i] = 0; - } - for (i = 0; i < nd; i++) { - for (n = 0; n < nf; n++) { - caR = coeffR[i*nf*2 +n]; - caI = coeffI[i*nf*2 +n]; - cbR = coeffR[i*nf*2+nf+n]; - cbI = coeffI[i*nf*2+nf+n]; -#pragma GCC ivdep - for (m = 0; m < ngrids; m++) { - - - v11R = g1R[(j*nf+n)*ngrids+m] - gzI[(j*nf+n)*ngrids+m]; - v11I = g1I[(j*nf+n)*ngrids+m] + gzR[(j*nf+n)*ngrids+m]; - v12R = gyR[(j*nf+n)*ngrids+m] - gxI[(j*nf+n)*ngrids+m]; - v12I = gyI[(j*nf+n)*ngrids+m] + gxR[(j*nf+n)*ngrids+m]; - v21R =-gyR[(j*nf+n)*ngrids+m] - gxI[(j*nf+n)*ngrids+m]; - v21I =-gyI[(j*nf+n)*ngrids+m] + gxR[(j*nf+n)*ngrids+m]; - v22R = g1R[(j*nf+n)*ngrids+m] + gzI[(j*nf+n)*ngrids+m]; - v22I = g1I[(j*nf+n)*ngrids+m] - gzR[(j*nf+n)*ngrids+m]; - gspaR[(j*nd+i)*ngrids+m] += caR * v11R + caI * v11I + cbR * v21R + cbI * v21I; - gspaI[(j*nd+i)*ngrids+m] += caR * v11I - caI * v11R + cbR * v21I - cbI * v21R; - gspbR[(j*nd+i)*ngrids+m] += caR * v12R + caI * v12I + cbR * v22R + cbI * v22I; - gspbI[(j*nd+i)*ngrids+m] += caR * v12I - caI * v12R + cbR * v22I - cbI * v22R; - } - } } - } -} - -static void a_bra1_cart2spinor_zf(dtype *gspR, dtype *gspI, - dtype *gx, dtype *gy, dtype *gz, dtype *g1, - FINT ngrids, FINT nket, FINT kappa, FINT l) -{ - FINT nf = _len_cart[l]; - FINT nd = _len_spinor(kappa, l); - FINT ndg = nd * ngrids; - dtype *gspaR = gspR; - dtype *gspaI = gspI; - dtype *gspbR = gspR + nket * ndg; - dtype *gspbI = gspI + nket * ndg; - dtype *g1R = g1; - dtype *g1I = g1 + nket * nf * ngrids; - dtype *coeffR, *coeffI; - if (kappa < 0) { - coeffR = g_c2s[l].cart2j_gt_lR; - coeffI = g_c2s[l].cart2j_gt_lI; - } else { - coeffR = g_c2s[l].cart2j_lt_lR; - coeffI = g_c2s[l].cart2j_lt_lI; - } - - FINT i, j, n, m; - dtype caR, caI, cbR, cbI, v1R, v1I; - - for (j = 0; j < nket; j++) { -#pragma GCC ivdep - for (i = 0; i < ndg; i++) { - gspaR[j*ndg+i] = 0; - gspaI[j*ndg+i] = 0; - gspbR[j*ndg+i] = 0; - gspbI[j*ndg+i] = 0; - } - for (i = 0; i < nd; i++) { - for (n = 0; n < nf; n++) { - caR = coeffR[i*nf*2 +n]; - caI = coeffI[i*nf*2 +n]; - cbR = coeffR[i*nf*2+nf+n]; - cbI = coeffI[i*nf*2+nf+n]; -#pragma GCC ivdep - for (m = 0; m < ngrids; m++) { - v1R = g1R[(j*nf+n)*ngrids+m]; - v1I = g1I[(j*nf+n)*ngrids+m]; - gspaR[(j*nd+i)*ngrids+m] += caR * v1R + caI * v1I; - gspaI[(j*nd+i)*ngrids+m] += caR * v1I - caI * v1R; - gspbR[(j*nd+i)*ngrids+m] += cbR * v1R + cbI * v1I; - gspbI[(j*nd+i)*ngrids+m] += cbR * v1I - cbI * v1R; - } - } } - } -} - -#if 0 - - -static void a_ket_cart2spinor_si(dtype *gspR, dtype *gspI, - dtype *gx, dtype *gy, dtype *gz, dtype *g1, - FINT lds, FINT nbra, FINT kappa, FINT l) -{ - FINT nf = _len_cart[l]; - FINT nd = _len_spinor(kappa, l); - dtype *gspaR = gspR; - dtype *gspaI = gspI; - dtype *gspbR = gspR + lds * nd; - dtype *gspbI = gspI + lds * nd; - dtype *coeffR, *coeffI; - if (kappa < 0) { - coeffR = g_c2s[l].cart2j_gt_lR; - coeffI = g_c2s[l].cart2j_gt_lI; - } else { - coeffR = g_c2s[l].cart2j_lt_lR; - coeffI = g_c2s[l].cart2j_lt_lI; - } - - FINT i, j, n; - dtype caR, caI, cbR, cbI, v1, vx, vy, vz; - - for (i = 0; i < nd; i++) { -#pragma GCC ivdep - for (j = 0; j < nbra; j++) { - gspaR[j+i*lds] = 0; - gspaI[j+i*lds] = 0; - gspbR[j+i*lds] = 0; - gspbI[j+i*lds] = 0; - } - for (n = 0; n < nf; n++) { - caR = coeffR[i*nf*2 +n]; - caI = coeffI[i*nf*2 +n]; - cbR = coeffR[i*nf*2+nf+n]; - cbI = coeffI[i*nf*2+nf+n]; -#pragma GCC ivdep - for (j = 0; j < nbra; j++) { - v1 = g1[j+n*nbra]; - vx = gx[j+n*nbra]; - vy = gy[j+n*nbra]; - vz = gz[j+n*nbra]; - - - gspaR[j+i*lds] += caR * v1 - caI * vz + cbR * vy - cbI * vx; - gspaI[j+i*lds] += caI * v1 + caR * vz + cbI * vy + cbR * vx; - gspbR[j+i*lds] += cbR * v1 + cbI * vz - caR * vy - caI * vx; - gspbI[j+i*lds] += cbI * v1 - cbR * vz - caI * vy + caR * vx; - } - } - } -} - -static void a_ket_cart2spinor_sf(dtype *gspR, dtype *gspI, - dtype *gx, dtype *gy, dtype *gz, dtype *g1, - FINT lds, FINT nbra, FINT kappa, FINT l) -{ - FINT nf = _len_cart[l]; - FINT nd = _len_spinor(kappa, l); - dtype *gspaR = gspR; - dtype *gspaI = gspI; - dtype *gspbR = gspR + lds * nd; - dtype *gspbI = gspI + lds * nd; - dtype *coeffR, *coeffI; - if (kappa < 0) { - coeffR = g_c2s[l].cart2j_gt_lR; - coeffI = g_c2s[l].cart2j_gt_lI; - } else { - coeffR = g_c2s[l].cart2j_lt_lR; - coeffI = g_c2s[l].cart2j_lt_lI; - } - - FINT i, j, n; - dtype caR, caI, cbR, cbI, v1; - - for (i = 0; i < nd; i++) { -#pragma GCC ivdep - for (j = 0; j < nbra; j++) { - gspaR[j+i*lds] = 0; - gspaI[j+i*lds] = 0; - gspbR[j+i*lds] = 0; - gspbI[j+i*lds] = 0; - } - for (n = 0; n < nf; n++) { - caR = coeffR[i*nf*2 +n]; - caI = coeffI[i*nf*2 +n]; - cbR = coeffR[i*nf*2+nf+n]; - cbI = coeffI[i*nf*2+nf+n]; -#pragma GCC ivdep - for (j = 0; j < nbra; j++) { - v1 = g1[j+n*nbra]; - gspaR[j+i*lds] += caR * v1; - gspaI[j+i*lds] += caI * v1; - gspbR[j+i*lds] += cbR * v1; - gspbI[j+i*lds] += cbI * v1; - } - } - } -} -#endif - -static void a_ket_cart2spinor(dtype *gspR, dtype *gspI, - dtype *gcartR, dtype *gcartI, - FINT nbra, FINT kappa, FINT l) -{ - FINT nf = _len_cart[l]; - FINT nf2 = nf * 2; - FINT nd = _len_spinor(kappa, l); - dtype *coeffR, *coeffI; - if (kappa < 0) { - coeffR = g_c2s[l].cart2j_gt_lR; - coeffI = g_c2s[l].cart2j_gt_lI; - } else { - coeffR = g_c2s[l].cart2j_lt_lR; - coeffI = g_c2s[l].cart2j_lt_lI; - } - - FINT i, j, n; - dtype cR, cI, gR, gI; - - for (i = 0; i < nd; i++) { -#pragma GCC ivdep - for (j = 0; j < nbra; j++) { - gspR[j+i*nbra] = 0; - gspI[j+i*nbra] = 0; - } - for (n = 0; n < nf2; n++) { - cR = coeffR[i*nf2+n]; - cI = coeffI[i*nf2+n]; - if (cR != 0) { - if (cI != 0) { -#pragma GCC ivdep - for (j = 0; j < nbra; j++) { - gR = gcartR[j+n*nbra]; - gI = gcartI[j+n*nbra]; - gspR[j+i*nbra] += cR * gR - cI * gI; - gspI[j+i*nbra] += cI * gR + cR * gI; - } - } else { -#pragma GCC ivdep - for (j = 0; j < nbra; j++) { - gR = gcartR[j+n*nbra]; - gI = gcartI[j+n*nbra]; - gspR[j+i*nbra] += cR * gR; - gspI[j+i*nbra] += cR * gI; - } - } - } else { - if (cI != 0) { -#pragma GCC ivdep - for (j = 0; j < nbra; j++) { - gR = gcartR[j+n*nbra]; - gI = gcartI[j+n*nbra]; - gspR[j+i*nbra] +=-cI * gI; - gspI[j+i*nbra] += cI * gR; - } - } - } - } - } -} - - -static void a_iket_cart2spinor(dtype *gspR, dtype *gspI, - dtype *gcartR, dtype *gcartI, - FINT nbra, FINT kappa, FINT l) -{ - a_ket_cart2spinor(gspI, gspR, gcartR, gcartI, nbra, kappa, l); - FINT size = _len_spinor(kappa, l) * nbra; - FINT i; - for (i = 0; i < size; i++) { - gspR[i] = -gspR[i]; - } -} - -static void a_ket1_cart2spinor(dtype *gspR, dtype *gspI, - dtype *gcartR, dtype *gcartI, - FINT nbra, FINT counts, FINT kappa, FINT l) -{ - FINT nf = _len_cart[l]; - FINT nf2 = nf * 2; - FINT nd = _len_spinor(kappa, l); - FINT nds = nd * nbra; - FINT nfs = nf * nbra; - dtype *gcartaR = gcartR; - dtype *gcartaI = gcartI; - dtype *gcartbR = gcartaR + nfs * counts; - dtype *gcartbI = gcartaI + nfs * counts; - dtype *coeffR, *coeffI; - if (kappa < 0) { - coeffR = g_c2s[l].cart2j_gt_lR; - coeffI = g_c2s[l].cart2j_gt_lI; - } else { - coeffR = g_c2s[l].cart2j_lt_lR; - coeffI = g_c2s[l].cart2j_lt_lI; - } - - FINT i, j, k, n; - dtype caR, caI, cbR, cbI, gaR, gaI, gbR, gbI; - - for (i = 0; i < nd; i++) { - for (k = 0; k < counts; k++) { -#pragma GCC ivdep - for (j = 0; j < nbra; j++) { - gspR[k*nds+j+i*nbra] = 0; - gspI[k*nds+j+i*nbra] = 0; - } } - for (n = 0; n < nf; n++) { - caR = coeffR[i*nf2 +n]; - caI = coeffI[i*nf2 +n]; - cbR = coeffR[i*nf2+nf+n]; - cbI = coeffI[i*nf2+nf+n]; - for (k = 0; k < counts; k++) { -#pragma GCC ivdep - for (j = 0; j < nbra; j++) { - gaR = gcartaR[k*nfs+j+n*nbra]; - gaI = gcartaI[k*nfs+j+n*nbra]; - gbR = gcartbR[k*nfs+j+n*nbra]; - gbI = gcartbI[k*nfs+j+n*nbra]; - gspR[k*nds+j+i*nbra] += caR * gaR - caI * gaI + cbR * gbR - cbI * gbI; - gspI[k*nds+j+i*nbra] += caR * gaI + caI * gaR + cbR * gbI + cbI * gbR; - } } - } - } -} - - -static void a_iket1_cart2spinor(dtype *gspR, dtype *gspI, - dtype *gcartR, dtype *gcartI, - FINT nbra, FINT counts, FINT kappa, FINT l) -{ - a_ket1_cart2spinor(gspI, gspR, gcartR, gcartI, nbra, counts, kappa, l); - FINT size = _len_spinor(kappa, l) * nbra * counts; - FINT i; - for (i = 0; i < size; i++) { - gspR[i] = -gspR[i]; - } -} - - - -static void dcopy_ij(dtype *out, dtype *gctr, - const FINT ni, const FINT nj, const FINT mi, const FINT mj) -{ - FINT i, j; - - for (j = 0; j < mj; j++) { - for (i = 0; i < mi; i++) { - out[j*ni+i] = gctr[j*mi+i]; - } } -} - -static void zcopy_ij(dtype *out, dtype *gctrR, dtype *gctrI, - const FINT ni, const FINT nj, const FINT mi, const FINT mj) -{ - dtype *dout = (dtype *)out; - FINT i, j; - - for (j = 0; j < mj; j++) { - for (i = 0; i < mi; i++) { - dout[(j*ni+i)*OF_CMPLX ] = gctrR[j*mi+i]; - dout[(j*ni+i)*OF_CMPLX+1] = gctrI[j*mi+i]; - } } -} - -static void dcopy_grids_ij(dtype *out, const dtype *gctr, - const FINT ngrids, const FINT ni, const FINT nj, - const FINT mgrids, const FINT mi, const FINT mj) -{ - const size_t ngi = ngrids * ni; - const size_t mgi = mgrids * mi; - FINT i, j, m; - - for (j = 0; j < mj; j++) { - for (i = 0; i < mi; i++) { -#pragma GCC ivdep - for (m = 0; m < mgrids; m++) { - out[i*ngrids+m] = gctr[i*mgrids+m]; - } } - out += ngi; - gctr += mgi; - } -} - -static void zcopy_grids_ij(dtype *out, dtype *gctrR, dtype *gctrI, - const FINT ngrids, const FINT ni, const FINT nj, - const FINT mgrids, const FINT mi, const FINT mj) -{ - size_t ngi = ngrids * ni * OF_CMPLX; - size_t mgi = mgrids * mi; - dtype *dout = (dtype *)out; - FINT i, j, m; - - for (j = 0; j < mj; j++) { - for (i = 0; i < mi; i++) { -#pragma GCC ivdep - for (m = 0; m < mgrids; m++) { - dout[(i*ngrids+m)*OF_CMPLX ] = gctrR[i*mgrids+m]; - dout[(i*ngrids+m)*OF_CMPLX+1] = gctrI[i*mgrids+m]; - } } - dout += ngi; - gctrR += mgi; - gctrI += mgi; - } -} - - -static void dcopy_iklj(dtype *fijkl, const dtype *gctr, - const FINT ni, const FINT nj, const FINT nk, const FINT nl, - const FINT mi, const FINT mj, const FINT mk, const FINT ml) -{ - const size_t nij = ni * nj; - const size_t nijk = nij * nk; - const size_t mik = mi * mk; - const size_t mikl = mik * ml; - FINT i, j, k, l; - dtype *pijkl; - const dtype *pgctr; - - switch (mi) { - case 1: - for (l = 0; l < ml; l++) { - for (k = 0; k < mk; k++) { - pijkl = fijkl + k * nij; - pgctr = gctr + k * mi; -#pragma GCC ivdep - for (j = 0; j < mj; j++) { - pijkl[ni*j] = pgctr[mikl*j]; - } - } - fijkl += nijk; - gctr += mik; - } - break; - case 3: - for (l = 0; l < ml; l++) { - for (k = 0; k < mk; k++) { - pijkl = fijkl + k * nij; - pgctr = gctr + k * mi; -#pragma GCC ivdep - for (j = 0; j < mj; j++) { - pijkl[ni*j+0] = pgctr[mikl*j+0]; - pijkl[ni*j+1] = pgctr[mikl*j+1]; - pijkl[ni*j+2] = pgctr[mikl*j+2]; - } - } - fijkl += nijk; - gctr += mik; - } - break; - case 5: - for (l = 0; l < ml; l++) { - for (k = 0; k < mk; k++) { - pijkl = fijkl + k * nij; - pgctr = gctr + k * mi; -#pragma GCC ivdep - for (j = 0; j < mj; j++) { - pijkl[ni*j+0] = pgctr[mikl*j+0]; - pijkl[ni*j+1] = pgctr[mikl*j+1]; - pijkl[ni*j+2] = pgctr[mikl*j+2]; - pijkl[ni*j+3] = pgctr[mikl*j+3]; - pijkl[ni*j+4] = pgctr[mikl*j+4]; - } - } - fijkl += nijk; - gctr += mik; - } - break; - case 6: - for (l = 0; l < ml; l++) { - for (k = 0; k < mk; k++) { - pijkl = fijkl + k * nij; - pgctr = gctr + k * mi; -#pragma GCC ivdep - for (j = 0; j < mj; j++) { - pijkl[ni*j+0] = pgctr[mikl*j+0]; - pijkl[ni*j+1] = pgctr[mikl*j+1]; - pijkl[ni*j+2] = pgctr[mikl*j+2]; - pijkl[ni*j+3] = pgctr[mikl*j+3]; - pijkl[ni*j+4] = pgctr[mikl*j+4]; - pijkl[ni*j+5] = pgctr[mikl*j+5]; - } - } - fijkl += nijk; - gctr += mik; - } - break; - case 7: - for (l = 0; l < ml; l++) { - for (k = 0; k < mk; k++) { - pijkl = fijkl + k * nij; - pgctr = gctr + k * mi; -#pragma GCC ivdep - for (j = 0; j < mj; j++) { - pijkl[ni*j+0] = pgctr[mikl*j+0]; - pijkl[ni*j+1] = pgctr[mikl*j+1]; - pijkl[ni*j+2] = pgctr[mikl*j+2]; - pijkl[ni*j+3] = pgctr[mikl*j+3]; - pijkl[ni*j+4] = pgctr[mikl*j+4]; - pijkl[ni*j+5] = pgctr[mikl*j+5]; - pijkl[ni*j+6] = pgctr[mikl*j+6]; - } - } - fijkl += nijk; - gctr += mik; - } - break; - default: - for (l = 0; l < ml; l++) { - for (k = 0; k < mk; k++) { - pijkl = fijkl + k * nij; - pgctr = gctr + k * mi; - for (j = 0; j < mj; j++) { -#pragma GCC ivdep - for (i = 0; i < mi; i++) { - pijkl[ni*j+i] = pgctr[mikl*j+i]; - } - } - } - fijkl += nijk; - gctr += mik; - } - } -} - -static void zcopy_iklj(dtype *fijkl, dtype *gctrR, dtype *gctrI, - const FINT ni, const FINT nj, const FINT nk, const FINT nl, - const FINT mi, const FINT mj, const FINT mk, const FINT ml) -{ - size_t nij = ni * nj; - size_t nijk = nij * nk; - size_t mik = mi * mk; - size_t mikl = mik * ml; - FINT i, j, k, l; - dtype *pijkl; - dtype *pgctrR, *pgctrI; - - for (l = 0; l < ml; l++) { - for (k = 0; k < mk; k++) { - pijkl = (dtype *)(fijkl + k * nij); - pgctrR = gctrR + k * mi; - pgctrI = gctrI + k * mi; - for (j = 0; j < mj; j++) { -#pragma GCC ivdep - for (i = 0; i < mi; i++) { - pijkl[(j*ni+i)*OF_CMPLX ] = pgctrR[j*mikl+i]; - pijkl[(j*ni+i)*OF_CMPLX+1] = pgctrI[j*mikl+i]; - } - } - } - fijkl += nijk; - gctrR += mik; - gctrI += mik; - } -} - -void c2s_dset0(dtype *out, FINT *dims, FINT *counts) -{ - FINT ni = dims[0]; - FINT nj = dims[1]; - FINT nk = dims[2]; - size_t nij = ni * nj; - size_t nijk = nij * nk; - FINT i, j, k, l; - if (dims == counts) { - for (i = 0; i < nijk * counts[3]; i++) { - out[i] = 0; - } - return; - } - FINT di = counts[0]; - FINT dj = counts[1]; - FINT dk = counts[2]; - FINT dl = counts[3]; - dtype *pout; - for (l = 0; l < dl; l++) { - for (k = 0; k < dk; k++) { - pout = out + k * nij; - for (j = 0; j < dj; j++) { - for (i = 0; i < di; i++) { - pout[j*ni+i] = 0; - } } - } - out += nijk; - } -} -void c2s_zset0(dtype *out, FINT *dims, FINT *counts) -{ - FINT ni = dims[0]; - FINT nj = dims[1]; - FINT nk = dims[2]; - size_t nij = ni * nj; - size_t nijk = nij * nk; - FINT i, j, k, l; - if (dims == counts) { - for (i = 0; i < nijk * counts[3]; i++) { - out[i] = 0; - } - return; - } - FINT di = counts[0]; - FINT dj = counts[1]; - FINT dk = counts[2]; - FINT dl = counts[3]; - dtype *pout; - for (l = 0; l < dl; l++) { - for (k = 0; k < dk; k++) { - pout = out + k * nij; - for (j = 0; j < dj; j++) { - for (i = 0; i < di; i++) { - pout[j*ni+i] = 0; - } } - } - out += nijk; - } -} - -void c2s_grids_dset0(dtype *out, FINT *dims, FINT *counts) -{ - FINT counts1[4] = {counts[2], counts[0], counts[1], counts[3]}; - FINT dims1[4] = {dims[2], dims[0], dims[1],dims [3]}; - c2s_dset0(out, dims1, counts1); -} - -void c2s_grids_zset0(dtype *out, FINT *dims, FINT *counts) -{ - FINT counts1[4] = {counts[2], counts[0], counts[1], counts[3]}; - FINT dims1[4] = {dims[2], dims[0], dims[1],dims [3]}; - c2s_zset0(out, dims1, counts1); -} - - -static dtype *sph2e_inner(dtype *gsph, dtype *gcart, - FINT l, FINT nbra, FINT ncall, FINT sizsph, FINT sizcart) -{ - FINT n; - switch (l) { -#ifdef PYPZPX - case 0: - return gcart; - case 1: - for (n = 0; n < ncall; n++) { - p_ket_cart2spheric(gsph+n*sizsph, gcart+n*sizcart, nbra, nbra, l); - } - break; -#else - case 0: case 1: - return gcart; -#endif - case 2: - for (n = 0; n < ncall; n++) { - d_ket_cart2spheric(gsph+n*sizsph, gcart+n*sizcart, nbra, nbra, l); - } - break; - case 3: - for (n = 0; n < ncall; n++) { - f_ket_cart2spheric(gsph+n*sizsph, gcart+n*sizcart, nbra, nbra, l); - } - break; - case 4: - for (n = 0; n < ncall; n++) { - g_ket_cart2spheric(gsph+n*sizsph, gcart+n*sizcart, nbra, nbra, l); - } - break; - default: - for (n = 0; n < ncall; n++) { - a_ket_cart2spheric(gsph+n*sizsph, gcart+n*sizcart, nbra, nbra, l); - } - } - return gsph; -} - - -void c2s_sph_1e(dtype *opij, dtype *gctr, FINT *dims, - CINTEnvVars *envs, dtype *cache) -{ - FINT i_l = envs->i_l; - FINT j_l = envs->j_l; - FINT i_ctr = envs->x_ctr[0]; - FINT j_ctr = envs->x_ctr[1]; - FINT di = i_l * 2 + 1; - FINT dj = j_l * 2 + 1; - FINT ni = dims[0]; - FINT nj = dims[1]; - FINT ofj = ni * dj; - FINT nfi = envs->nfi; - FINT nf = envs->nf; - FINT ic, jc; - FINT buflen = nfi*dj; - //dtype *buf1, *buf2; - //MALLOC_INSTACK(buf1, buflen); - //MALLOC_INSTACK(buf2, buflen); - MALLOC(dtype, buf1); - MALLOC(dtype, buf2); - dtype *pij; - dtype *tmp1; - - for (jc = 0; jc < j_ctr; jc++) { - for (ic = 0; ic < i_ctr; ic++) { - tmp1 = (c2s_ket_sph[j_l])(buf1, gctr, nfi, nfi, j_l); - tmp1 = (c2s_bra_sph[i_l])(buf2, dj, tmp1, i_l); - pij = opij + ofj * jc + di * ic; - dcopy_ij(pij, tmp1, ni, nj, di, dj); - gctr += nf; - } } -} - - -// return hack start -void c2s_sf_1e(dtype *opij, dtype *gctr, FINT *dims, - CINTEnvVars *envs, dtype *cache) -{ - //return; // TODO; - FINT *shls = envs->shls; - FINT *bas = envs->bas; - FINT i_sh = shls[0]; - FINT j_sh = shls[1]; - FINT i_l = envs->i_l; - FINT j_l = envs->j_l; - FINT i_kp = bas(KAPPA_OF, i_sh); - FINT j_kp = bas(KAPPA_OF, j_sh); - FINT i_ctr = envs->x_ctr[0]; - FINT j_ctr = envs->x_ctr[1]; - FINT di = _len_spinor(i_kp, i_l); - FINT dj = _len_spinor(j_kp, j_l); - FINT ni = dims[0]; - FINT nj = dims[1]; - FINT ofj = ni * dj; - FINT nfj = envs->nfj; - FINT nf2j = nfj + nfj; - FINT nf = envs->nf; - FINT ic, jc; - /*dtype *tmp1R, *tmp1I, *tmp2R, *tmp2I; - MALLOC_INSTACK(tmp1R, di*nf2j); - MALLOC_INSTACK(tmp1I, di*nf2j); - MALLOC_INSTACK(tmp2R, di*dj); - MALLOC_INSTACK(tmp2I, di*dj);*/ - MALLOC(dtype, tmp1R); - MALLOC(dtype, tmp1I); - MALLOC(dtype, tmp2R); - MALLOC(dtype, tmp2I); - - for (jc = 0; jc < j_ctr; jc++) { - for (ic = 0; ic < i_ctr; ic++) { - a_bra_cart2spinor_sf(tmp1R, tmp1I, NULL, NULL, NULL, gctr, nfj, i_kp, i_l); - a_ket_cart2spinor(tmp2R, tmp2I, tmp1R, tmp1I, di, j_kp, j_l); - zcopy_ij(opij+ofj*jc+di*ic, tmp2R, tmp2I, ni, nj, di, dj); - gctr += nf; - } } -} - -void c2s_sf_1ei(dtype *opij, dtype *gctr, FINT *dims, - CINTEnvVars *envs, dtype *cache) { - FINT *shls = envs->shls; - FINT *bas = envs->bas; - FINT i_sh = shls[0]; - FINT j_sh = shls[1]; - FINT i_l = envs->i_l; - FINT j_l = envs->j_l; - FINT i_kp = bas(KAPPA_OF, i_sh); - FINT j_kp = bas(KAPPA_OF, j_sh); - FINT i_ctr = envs->x_ctr[0]; - FINT j_ctr = envs->x_ctr[1]; - FINT di = _len_spinor(i_kp, i_l); - FINT dj = _len_spinor(j_kp, j_l); - FINT ni = dims[0]; - FINT nj = dims[1]; - FINT ofj = ni * dj; - FINT nfj = envs->nfj; - FINT nf2j = nfj + nfj; - FINT nf = envs->nf; - FINT ic, jc; - /*dtype *tmp1R, *tmp1I, *tmp2R, *tmp2I; - MALLOC_INSTACK(tmp1R, di*nf2j); - MALLOC_INSTACK(tmp1I, di*nf2j); - MALLOC_INSTACK(tmp2R, di*dj); - MALLOC_INSTACK(tmp2I, di*dj);*/ - MALLOC(dtype, tmp1R); - MALLOC(dtype, tmp1I); - MALLOC(dtype, tmp2R); - MALLOC(dtype, tmp2I); - - for (jc = 0; jc < j_ctr; jc++) { - for (ic = 0; ic < i_ctr; ic++) { - a_bra_cart2spinor_sf(tmp1R, tmp1I, NULL, NULL, NULL, gctr, nfj, i_kp, i_l); - a_iket_cart2spinor(tmp2R, tmp2I, tmp1R, tmp1I, di, j_kp, j_l); - zcopy_ij(opij+ofj*jc+di*ic, tmp2R, tmp2I, ni, nj, di, dj); - gctr += nf; - } } -} - - -void c2s_si_1e(dtype *opij, dtype *gctr, FINT *dims, - CINTEnvVars *envs, dtype *cache) -{ - //return; - FINT *shls = envs->shls; - FINT *bas = envs->bas; - FINT i_sh = shls[0]; - FINT j_sh = shls[1]; - FINT i_l = envs->i_l; - FINT j_l = envs->j_l; - FINT i_kp = bas(KAPPA_OF, i_sh); - FINT j_kp = bas(KAPPA_OF, j_sh); - FINT i_ctr = envs->x_ctr[0]; - FINT j_ctr = envs->x_ctr[1]; - FINT di = _len_spinor(i_kp, i_l); - FINT dj = _len_spinor(j_kp, j_l); - FINT ni = dims[0]; - FINT nj = dims[1]; - FINT ofj = ni * dj; - FINT nfi = envs->nfi; - FINT nfj = envs->nfj; - FINT nf2i = nfi + nfi; - FINT nf2j = nfj + nfj; - FINT nf = envs->nf; - FINT ic, jc; - dtype *gc_x = gctr; - dtype *gc_y = gc_x + nf * i_ctr * j_ctr; - dtype *gc_z = gc_y + nf * i_ctr * j_ctr; - dtype *gc_1 = gc_z + nf * i_ctr * j_ctr; - /*dtype *tmp1R, *tmp1I, *tmp2R, *tmp2I; - MALLOC_INSTACK(tmp1R, di*nf2j); - MALLOC_INSTACK(tmp1I, di*nf2j); - MALLOC_INSTACK(tmp2R, di*dj); - MALLOC_INSTACK(tmp2I, di*dj);*/ - MALLOC(dtype, tmp1R); - MALLOC(dtype, tmp1I); - MALLOC(dtype, tmp2R); - MALLOC(dtype, tmp2I); - - for (jc = 0; jc < j_ctr; jc++) { - for (ic = 0; ic < i_ctr; ic++) { - a_bra_cart2spinor_si(tmp1R, tmp1I, gc_x, gc_y, gc_z, gc_1, nfj, i_kp, i_l); - a_ket_cart2spinor(tmp2R, tmp2I, tmp1R, tmp1I, di, j_kp, j_l); - zcopy_ij(opij+ofj*jc+di*ic, tmp2R, tmp2I, ni, nj, di, dj); - - gc_x += nf; - gc_y += nf; - gc_z += nf; - gc_1 += nf; - } } -} -void c2s_si_1ei(dtype *opij, dtype *gctr, FINT *dims, - CINTEnvVars *envs, dtype *cache) -{ - FINT *shls = envs->shls; - FINT *bas = envs->bas; - FINT i_sh = shls[0]; - FINT j_sh = shls[1]; - FINT i_l = envs->i_l; - FINT j_l = envs->j_l; - FINT i_kp = bas(KAPPA_OF, i_sh); - FINT j_kp = bas(KAPPA_OF, j_sh); - FINT i_ctr = envs->x_ctr[0]; - FINT j_ctr = envs->x_ctr[1]; - FINT di = _len_spinor(i_kp, i_l); - FINT dj = _len_spinor(j_kp, j_l); - FINT ni = dims[0]; - FINT nj = dims[1]; - FINT ofj = ni * dj; - FINT nfi = envs->nfi; - FINT nfj = envs->nfj; - FINT nf2i = nfi + nfi; - FINT nf2j = nfj + nfj; - FINT nf = envs->nf; - FINT ic, jc; - dtype *gc_x = gctr; - dtype *gc_y = gc_x + nf * i_ctr * j_ctr; - dtype *gc_z = gc_y + nf * i_ctr * j_ctr; - dtype *gc_1 = gc_z + nf * i_ctr * j_ctr; - /*dtype *tmp1R, *tmp1I, *tmp2R, *tmp2I; - return; - MALLOC_INSTACK(tmp1R, di*nf2j); - MALLOC_INSTACK(tmp1I, di*nf2j); - MALLOC_INSTACK(tmp2R, di*dj); - MALLOC_INSTACK(tmp2I, di*dj);*/ - MALLOC(dtype, tmp1R); - MALLOC(dtype, tmp1I); - MALLOC(dtype, tmp2R); - MALLOC(dtype, tmp2I); - - for (jc = 0; jc < j_ctr; jc++) { - for (ic = 0; ic < i_ctr; ic++) { - a_bra_cart2spinor_si(tmp1R, tmp1I, gc_x, gc_y, gc_z, gc_1, nfj, i_kp, i_l); - a_iket_cart2spinor(tmp2R, tmp2I, tmp1R, tmp1I, di, j_kp, j_l); - zcopy_ij(opij+ofj*jc+di*ic, tmp2R, tmp2I, ni, nj, di, dj); - - gc_x += nf; - gc_y += nf; - gc_z += nf; - gc_1 += nf; - } } -} - -void c2s_sph_1e_grids(dtype *out, dtype *gctr, FINT *dims, - CINTEnvVars *envs, dtype *cache) -{ - FINT ngrids = envs->ngrids; - FINT i_l = envs->i_l; - FINT j_l = envs->j_l; - FINT i_ctr = envs->x_ctr[0]; - FINT j_ctr = envs->x_ctr[1]; - FINT di = i_l * 2 + 1; - FINT dj = j_l * 2 + 1; - FINT ni = dims[0]; - FINT nj = dims[1]; - size_t Ng = dims[2]; - FINT ofj = ni * dj; - FINT nfi = envs->nfi; - FINT nf = envs->nf; - FINT ic, jc, grids_offset; - FINT bgrids, bgrids_di, bgrids_nfi; - FINT buflen = GRID_BLKSIZE * nfi * dj; - /*dtype *buf1, *buf2; - //return; - MALLOC_ALIGN8_INSTACK(buf1, buflen); - MALLOC_ALIGN8_INSTACK(buf2, buflen);*/ - MALLOC(dtype, buf1); - MALLOC(dtype, buf2); - dtype *pij; - dtype *tmp1; - - for (grids_offset = 0; grids_offset < ngrids; grids_offset += GRID_BLKSIZE) { - bgrids = MIN(ngrids - grids_offset, GRID_BLKSIZE); - bgrids_di = bgrids * di; - bgrids_nfi = bgrids * nfi; - for (jc = 0; jc < j_ctr; jc++) { - for (ic = 0; ic < i_ctr; ic++) { - tmp1 = (c2s_ket_sph[j_l])(buf1, gctr, bgrids_nfi, bgrids_nfi, j_l); - tmp1 = sph2e_inner(buf2, tmp1, i_l, bgrids, dj, bgrids_di, bgrids_nfi); - pij = out + Ng * (ofj * jc + di * ic) + grids_offset; - dcopy_grids_ij(pij, tmp1, Ng, ni, nj, bgrids, di, dj); - gctr += bgrids * nf; - } } - } -} - -void c2s_cart_1e_grids(dtype *out, dtype *gctr, FINT *dims, - CINTEnvVars *envs, dtype *cache) -{ - FINT ngrids = envs->ngrids; - FINT i_ctr = envs->x_ctr[0]; - FINT j_ctr = envs->x_ctr[1]; - FINT ni = dims[0]; - FINT nj = dims[1]; - size_t Ng = dims[2]; - FINT nfi = envs->nfi; - FINT nfj = envs->nfj; - FINT nf = envs->nf; - FINT ofj = ni * nfj; - FINT ic, jc, grids_offset; - FINT bgrids; - dtype *pij; - - for (grids_offset = 0; grids_offset < ngrids; grids_offset += GRID_BLKSIZE) { - bgrids = MIN(ngrids - grids_offset, GRID_BLKSIZE); - for (jc = 0; jc < j_ctr; jc++) { - for (ic = 0; ic < i_ctr; ic++) { - pij = out + Ng * (ofj * jc + nfi * ic) + grids_offset; - dcopy_grids_ij(pij, gctr, Ng, ni, nj, bgrids, nfi, nfj); - gctr += bgrids * nf; - } } - } -} - - -void c2s_sf_1e_grids(dtype *out, dtype *gctr, FINT *dims, - CINTEnvVars *envs, dtype *cache) -{ - FINT ngrids = envs->ngrids; - FINT *shls = envs->shls; - FINT *bas = envs->bas; - FINT i_sh = shls[0]; - FINT j_sh = shls[1]; - FINT i_l = envs->i_l; - FINT j_l = envs->j_l; - FINT i_kp = bas(KAPPA_OF, i_sh); - FINT j_kp = bas(KAPPA_OF, j_sh); - FINT i_ctr = envs->x_ctr[0]; - FINT j_ctr = envs->x_ctr[1]; - FINT di = _len_spinor(i_kp, i_l); - FINT dj = _len_spinor(j_kp, j_l); - FINT ni = dims[0]; - FINT nj = dims[1]; - size_t Ng = dims[2]; - FINT ofj = ni * dj; - FINT nfi = envs->nfi; - FINT nfj = envs->nfj; - FINT nf2j = nfj + nfj; - FINT nf = envs->nf; - FINT ic, jc, grids_offset; - FINT bgrids, bgrids_di; - FINT buflen = GRID_BLKSIZE * di * nf2j; - /*dtype *tmp1R, *tmp1I, *tmp2R, *tmp2I; - return; - MALLOC_ALIGN8_INSTACK(tmp1R, buflen); - MALLOC_ALIGN8_INSTACK(tmp1I, buflen); - MALLOC_ALIGN8_INSTACK(tmp2R, buflen); - MALLOC_ALIGN8_INSTACK(tmp2I, buflen);*/ - MALLOC(dtype, tmp1R); - MALLOC(dtype, tmp1I); - MALLOC(dtype, tmp2R); - MALLOC(dtype, tmp2I); - dtype *pij; - - for (grids_offset = 0; grids_offset < ngrids; grids_offset += GRID_BLKSIZE) { - bgrids = MIN(ngrids - grids_offset, GRID_BLKSIZE); - bgrids_di = bgrids * di; - for (jc = 0; jc < j_ctr; jc++) { - for (ic = 0; ic < i_ctr; ic++) { - a_bra1_cart2spinor_sf(tmp1R, tmp1I, NULL, NULL, NULL, gctr, bgrids, nfj, i_kp, i_l); - a_ket_cart2spinor(tmp2R, tmp2I, tmp1R, tmp1I, bgrids_di, j_kp, j_l); - pij = out + Ng * (ofj * jc + di * ic) + grids_offset; - zcopy_grids_ij(pij, tmp2R, tmp2I, Ng, ni, nj, bgrids, di, dj); - gctr += bgrids * nf; - } } - } -} -void c2s_sf_1e_gridsi(dtype *out, dtype *gctr, FINT *dims, - CINTEnvVars *envs, dtype *cache) -{ - FINT ngrids = envs->ngrids; - FINT *shls = envs->shls; - FINT *bas = envs->bas; - FINT i_sh = shls[0]; - FINT j_sh = shls[1]; - FINT i_l = envs->i_l; - FINT j_l = envs->j_l; - FINT i_kp = bas(KAPPA_OF, i_sh); - FINT j_kp = bas(KAPPA_OF, j_sh); - FINT i_ctr = envs->x_ctr[0]; - FINT j_ctr = envs->x_ctr[1]; - FINT di = _len_spinor(i_kp, i_l); - FINT dj = _len_spinor(j_kp, j_l); - FINT ni = dims[0]; - FINT nj = dims[1]; - size_t Ng = dims[2]; - FINT ofj = ni * dj; - FINT nfi = envs->nfi; - FINT nfj = envs->nfj; - FINT nf2j = nfj + nfj; - FINT nf = envs->nf; - FINT ic, jc, grids_offset; - FINT bgrids, bgrids_di; - FINT buflen = GRID_BLKSIZE * di * nf2j; - /*dtype *tmp1R, *tmp1I, *tmp2R, *tmp2I; - return; - MALLOC_ALIGN8_INSTACK(tmp1R, buflen); - MALLOC_ALIGN8_INSTACK(tmp1I, buflen); - MALLOC_ALIGN8_INSTACK(tmp2R, buflen); - MALLOC_ALIGN8_INSTACK(tmp2I, buflen);*/ - MALLOC(dtype, tmp1R); - MALLOC(dtype, tmp1I); - MALLOC(dtype, tmp2R); - MALLOC(dtype, tmp2I); - dtype *pij; - - for (grids_offset = 0; grids_offset < ngrids; grids_offset += GRID_BLKSIZE) { - bgrids = MIN(ngrids - grids_offset, GRID_BLKSIZE); - bgrids_di = bgrids * di; - for (jc = 0; jc < j_ctr; jc++) { - for (ic = 0; ic < i_ctr; ic++) { - a_bra1_cart2spinor_sf(tmp1R, tmp1I, NULL, NULL, NULL, gctr, bgrids, nfj, i_kp, i_l); - a_iket_cart2spinor(tmp2R, tmp2I, tmp1R, tmp1I, bgrids_di, j_kp, j_l); - pij = out + Ng * (ofj * jc + di * ic) + grids_offset; - zcopy_grids_ij(pij, tmp2R, tmp2I, Ng, ni, nj, bgrids, di, dj); - gctr += bgrids * nf; - } } - } -} -void c2s_si_1e_grids(dtype *out, dtype *gctr, FINT *dims, - CINTEnvVars *envs, dtype *cache) -{ - FINT ngrids = envs->ngrids; - FINT *shls = envs->shls; - FINT *bas = envs->bas; - FINT i_sh = shls[0]; - FINT j_sh = shls[1]; - FINT i_l = envs->i_l; - FINT j_l = envs->j_l; - FINT i_kp = bas(KAPPA_OF, i_sh); - FINT j_kp = bas(KAPPA_OF, j_sh); - FINT i_ctr = envs->x_ctr[0]; - FINT j_ctr = envs->x_ctr[1]; - FINT di = _len_spinor(i_kp, i_l); - FINT dj = _len_spinor(j_kp, j_l); - FINT ni = dims[0]; - FINT nj = dims[1]; - size_t Ng = dims[2]; - FINT ofj = ni * dj; - FINT nfi = envs->nfi; - FINT nfj = envs->nfj; - FINT nf2i = nfi + nfi; - FINT nf2j = nfj + nfj; - FINT nf = envs->nf; - FINT ic, jc, grids_offset; - FINT bgrids, bgrids_di, bgrids_nf; - dtype *gc_x = gctr; - dtype *gc_y = gc_x + ngrids * nf * i_ctr * j_ctr; - dtype *gc_z = gc_y + ngrids * nf * i_ctr * j_ctr; - dtype *gc_1 = gc_z + ngrids * nf * i_ctr * j_ctr; - FINT buflen = GRID_BLKSIZE * di * nf2j; - /*dtype *tmp1R, *tmp1I, *tmp2R, *tmp2I; - return; - MALLOC_ALIGN8_INSTACK(tmp1R, buflen); - MALLOC_ALIGN8_INSTACK(tmp1I, buflen); - MALLOC_ALIGN8_INSTACK(tmp2R, buflen); - MALLOC_ALIGN8_INSTACK(tmp2I, buflen);*/ - MALLOC(dtype, tmp1R); - MALLOC(dtype, tmp1I); - MALLOC(dtype, tmp2R); - MALLOC(dtype, tmp2I); - dtype *pij; - - for (grids_offset = 0; grids_offset < ngrids; grids_offset += GRID_BLKSIZE) { - bgrids = MIN(ngrids - grids_offset, GRID_BLKSIZE); - bgrids_di = bgrids * di; - bgrids_nf = bgrids * nf; - for (jc = 0; jc < j_ctr; jc++) { - for (ic = 0; ic < i_ctr; ic++) { - a_bra1_cart2spinor_si(tmp1R, tmp1I, gc_x, gc_y, gc_z, gc_1, bgrids, nfj, i_kp, i_l); - a_ket_cart2spinor(tmp2R, tmp2I, tmp1R, tmp1I, bgrids_di, j_kp, j_l); - pij = out + Ng * (ofj * jc + di * ic) + grids_offset; - zcopy_grids_ij(pij, tmp2R, tmp2I, Ng, ni, nj, bgrids, di, dj); - gc_x += bgrids_nf; - gc_y += bgrids_nf; - gc_z += bgrids_nf; - gc_1 += bgrids_nf; - } } - } -} -void c2s_si_1e_gridsi(dtype *out, dtype *gctr, FINT *dims, - CINTEnvVars *envs, dtype *cache) -{ - FINT ngrids = envs->ngrids; - FINT *shls = envs->shls; - FINT *bas = envs->bas; - FINT i_sh = shls[0]; - FINT j_sh = shls[1]; - FINT i_l = envs->i_l; - FINT j_l = envs->j_l; - FINT i_kp = bas(KAPPA_OF, i_sh); - FINT j_kp = bas(KAPPA_OF, j_sh); - FINT i_ctr = envs->x_ctr[0]; - FINT j_ctr = envs->x_ctr[1]; - FINT di = _len_spinor(i_kp, i_l); - FINT dj = _len_spinor(j_kp, j_l); - FINT ni = dims[0]; - FINT nj = dims[1]; - size_t Ng = dims[2]; - FINT ofj = ni * dj; - FINT nfi = envs->nfi; - FINT nfj = envs->nfj; - FINT nf2i = nfi + nfi; - FINT nf2j = nfj + nfj; - FINT nf = envs->nf; - FINT ic, jc, grids_offset; - FINT bgrids, bgrids_di, bgrids_nf; - dtype *gc_x = gctr; - dtype *gc_y = gc_x + ngrids * nf * i_ctr * j_ctr; - dtype *gc_z = gc_y + ngrids * nf * i_ctr * j_ctr; - dtype *gc_1 = gc_z + ngrids * nf * i_ctr * j_ctr; - FINT buflen = GRID_BLKSIZE * di * nf2j; - /*dtype *tmp1R, *tmp1I, *tmp2R, *tmp2I; - return; - MALLOC_ALIGN8_INSTACK(tmp1R, buflen); - MALLOC_ALIGN8_INSTACK(tmp1I, buflen); - MALLOC_ALIGN8_INSTACK(tmp2R, buflen); - MALLOC_ALIGN8_INSTACK(tmp2I, buflen);*/ - MALLOC(dtype, tmp1R); - MALLOC(dtype, tmp1I); - MALLOC(dtype, tmp2R); - MALLOC(dtype, tmp2I); - dtype *pij; - - for (grids_offset = 0; grids_offset < ngrids; grids_offset += GRID_BLKSIZE) { - bgrids = MIN(ngrids - grids_offset, GRID_BLKSIZE); - bgrids_di = bgrids * di; - bgrids_nf = bgrids * nf; - for (jc = 0; jc < j_ctr; jc++) { - for (ic = 0; ic < i_ctr; ic++) { - a_bra1_cart2spinor_si(tmp1R, tmp1I, gc_x, gc_y, gc_z, gc_1, bgrids, nfj, i_kp, i_l); - a_iket_cart2spinor(tmp2R, tmp2I, tmp1R, tmp1I, bgrids_di, j_kp, j_l); - pij = out + Ng * (ofj * jc + di * ic) + grids_offset; - zcopy_grids_ij(pij, tmp2R, tmp2I, Ng, ni, nj, bgrids, di, dj); - gc_x += bgrids_nf; - gc_y += bgrids_nf; - gc_z += bgrids_nf; - gc_1 += bgrids_nf; - } } - } -} - - -void c2s_sph_2e1(dtype *out, dtype *gctr, FINT *dims, - CINTEnvVars *envs, dtype *cache) -{ - FINT i_l = envs->i_l; - FINT j_l = envs->j_l; - FINT k_l = envs->k_l; - FINT l_l = envs->l_l; - FINT i_ctr = envs->x_ctr[0]; - FINT j_ctr = envs->x_ctr[1]; - FINT k_ctr = envs->x_ctr[2]; - FINT l_ctr = envs->x_ctr[3]; - FINT di = i_l * 2 + 1; - FINT dj = j_l * 2 + 1; - FINT dk = k_l * 2 + 1; - FINT dl = l_l * 2 + 1; - FINT ni = dims[0]; - FINT nj = dims[1]; - FINT nk = dims[2]; - FINT nl = dims[3]; - FINT nfi = envs->nfi; - FINT nfk = envs->nfk; - FINT nfl = envs->nfl; - FINT nfik = nfi * nfk; - FINT nfikl = nfik * nfl; - FINT dlj = dl * dj; - FINT nf = envs->nf; - FINT ofj = ni * dj; - FINT ofk = ni * nj * dk; - FINT ofl = ni * nj * nk * dl; - FINT ic, jc, kc, lc; - FINT buflen = nfikl*dj; - //dtype *buf1; - //MALLOC_INSTACK(buf1, buflen*4); - MALLOC(dtype, buf1); - dtype *buf2 = buf1 + buflen; - dtype *buf3 = buf2 + buflen; - dtype *buf4 = buf3 + buflen; - dtype *pout, *tmp1; - - for (lc = 0; lc < l_ctr; lc++) { - for (kc = 0; kc < k_ctr; kc++) { - for (jc = 0; jc < j_ctr; jc++) { - for (ic = 0; ic < i_ctr; ic++) { - tmp1 = (c2s_ket_sph[j_l])(buf1, gctr, nfikl, nfikl, j_l); - tmp1 = sph2e_inner(buf2, tmp1, l_l, nfik, dj, nfik*dl, nfikl); - tmp1 = sph2e_inner(buf3, tmp1, k_l, nfi, dlj, nfi*dk, nfik); - - tmp1 = (c2s_bra_sph[i_l])(buf4, dk*dlj, tmp1, i_l); - - pout = out + ofl * lc + ofk * kc + ofj * jc + di * ic; - dcopy_iklj(pout, tmp1, ni, nj, nk, nl, di, dj, dk, dl); - gctr += nf; - } } } } -} - - -void c2s_sf_2e1(dtype *opij, dtype *gctr, FINT *dims, - CINTEnvVars *envs, dtype *cache) -{ - FINT *shls = envs->shls; - FINT *bas = envs->bas; - FINT i_sh = shls[0]; - FINT j_sh = shls[1]; - FINT i_l = envs->i_l; - FINT j_l = envs->j_l; - FINT i_kp = bas(KAPPA_OF, i_sh); - FINT j_kp = bas(KAPPA_OF, j_sh); - FINT i_ctr = envs->x_ctr[0]; - FINT j_ctr = envs->x_ctr[1]; - FINT k_ctr = envs->x_ctr[2]; - FINT l_ctr = envs->x_ctr[3]; - FINT di = _len_spinor(i_kp, i_l); - FINT dj = _len_spinor(j_kp, j_l); - FINT nfj = envs->nfj; - FINT nfk = envs->nfk; - FINT nfl = envs->nfl; - FINT nf2j = nfj + nfj; - FINT nf = envs->nf; - FINT no = di * nfk * nfl * dj; - FINT d_i = di * nfk * nfl; - FINT d_j = nfk * nfl * nfj; - FINT i; - FINT buflen = di * nfk * nfl * nf2j; - /*dtype *tmp1R, *tmp1I; - return; - MALLOC_INSTACK(tmp1R, buflen); - MALLOC_INSTACK(tmp1I, buflen);*/ - MALLOC(dtype, tmp1R); - MALLOC(dtype, tmp1I); - - for (i = 0; i < i_ctr * j_ctr * k_ctr * l_ctr; i++) { - a_bra_cart2spinor_sf(tmp1R, tmp1I, NULL, NULL, NULL, gctr, d_j, i_kp, i_l); - a_ket_cart2spinor(opij, opij+no, tmp1R, tmp1I, d_i, j_kp, j_l); - gctr += nf; - opij += no * OF_CMPLX; - } -} - -void c2s_sf_2e1i(dtype *opij, dtype *gctr, FINT *dims, - CINTEnvVars *envs, dtype *cache) -{ - FINT *shls = envs->shls; - FINT *bas = envs->bas; - FINT i_sh = shls[0]; - FINT j_sh = shls[1]; - FINT i_l = envs->i_l; - FINT j_l = envs->j_l; - FINT i_kp = bas(KAPPA_OF, i_sh); - FINT j_kp = bas(KAPPA_OF, j_sh); - FINT i_ctr = envs->x_ctr[0]; - FINT j_ctr = envs->x_ctr[1]; - FINT k_ctr = envs->x_ctr[2]; - FINT l_ctr = envs->x_ctr[3]; - FINT di = _len_spinor(i_kp, i_l); - FINT dj = _len_spinor(j_kp, j_l); - FINT nfj = envs->nfj; - FINT nfk = envs->nfk; - FINT nfl = envs->nfl; - FINT nf2j = nfj + nfj; - FINT nf = envs->nf; - FINT no = di * nfk * nfl * dj; - FINT d_i = di * nfk * nfl; - FINT d_j = nfk * nfl * nfj; - FINT i; - FINT len1 = di * nfk * nfl * nf2j; - /*dtype *tmp1R, *tmp1I; - return; - MALLOC_INSTACK(tmp1R, len1); - MALLOC_INSTACK(tmp1I, len1);*/ - MALLOC(dtype, tmp1R); - MALLOC(dtype, tmp1I); - - for (i = 0; i < i_ctr * j_ctr * k_ctr * l_ctr; i++) { - a_bra_cart2spinor_sf(tmp1R, tmp1I, NULL, NULL, NULL, gctr, d_j, i_kp, i_l); - a_iket_cart2spinor(opij, opij+no, tmp1R, tmp1I, d_i, j_kp, j_l); - gctr += nf; - opij += no * OF_CMPLX; - } -} - - -void c2s_sf_2e2(dtype *fijkl, dtype *opij, FINT *dims, - CINTEnvVars *envs, dtype *cache) -{ - FINT *shls = envs->shls; - FINT *bas = envs->bas; - FINT i_sh = shls[0]; - FINT j_sh = shls[1]; - FINT k_sh = shls[2]; - FINT l_sh = shls[3]; - FINT i_l = envs->i_l; - FINT j_l = envs->j_l; - FINT k_l = envs->k_l; - FINT l_l = envs->l_l; - FINT i_kp = bas(KAPPA_OF, i_sh); - FINT j_kp = bas(KAPPA_OF, j_sh); - FINT k_kp = bas(KAPPA_OF, k_sh); - FINT l_kp = bas(KAPPA_OF, l_sh); - FINT i_ctr = envs->x_ctr[0]; - FINT j_ctr = envs->x_ctr[1]; - FINT k_ctr = envs->x_ctr[2]; - FINT l_ctr = envs->x_ctr[3]; - FINT di = _len_spinor(i_kp, i_l); - FINT dj = _len_spinor(j_kp, j_l); - FINT dk = _len_spinor(k_kp, k_l); - FINT dl = _len_spinor(l_kp, l_l); - FINT ni = dims[0]; - FINT nj = dims[1]; - FINT nk = dims[2]; - FINT nl = dims[3]; - FINT nfk = envs->nfk; - FINT nfl = envs->nfl; - FINT nf2k = nfk + nfk; - FINT nf2l = nfl + nfl; - FINT nop = di * nfk * nfl * dj; - FINT ofj = ni * dj; - FINT ofk = ni * nj * dk; - FINT ofl = ni * nj * nk * dl; - FINT ic, jc, kc, lc; - FINT len1 = di * dk * nf2l * dj; - FINT len2 = di * dk * dl * dj; - /*dtype *tmp1R, *tmp1I, *tmp2R, *tmp2I; - return; - MALLOC_INSTACK(tmp1R, len1); - MALLOC_INSTACK(tmp1I, len1); - MALLOC_INSTACK(tmp2R, len2); - MALLOC_INSTACK(tmp2I, len2);*/ - MALLOC(dtype, tmp1R); - MALLOC(dtype, tmp1I); - MALLOC(dtype, tmp2R); - MALLOC(dtype, tmp2I); - dtype *pfijkl; - - for (lc = 0; lc < l_ctr; lc++) { - for (kc = 0; kc < k_ctr; kc++) { - for (jc = 0; jc < j_ctr; jc++) { - for (ic = 0; ic < i_ctr; ic++) { - a_bra1_cart2spinor_zf(tmp1R, tmp1I, NULL, NULL, NULL, opij, di, nfl*dj, k_kp, k_l); - a_ket1_cart2spinor(tmp2R, tmp2I, tmp1R, tmp1I, di*dk, dj, l_kp, l_l); - pfijkl = fijkl + (ofl * lc + ofk * kc + ofj * jc + di * ic); - zcopy_iklj(pfijkl, tmp2R, tmp2I, ni, nj, nk, nl, di, dj, dk, dl); - opij += nop * OF_CMPLX; - } } } } -} -void c2s_sf_2e2i(dtype *fijkl, dtype *opij, FINT *dims, - CINTEnvVars *envs, dtype *cache) -{ - FINT *shls = envs->shls; - FINT *bas = envs->bas; - FINT i_sh = shls[0]; - FINT j_sh = shls[1]; - FINT k_sh = shls[2]; - FINT l_sh = shls[3]; - FINT i_l = envs->i_l; - FINT j_l = envs->j_l; - FINT k_l = envs->k_l; - FINT l_l = envs->l_l; - FINT i_kp = bas(KAPPA_OF, i_sh); - FINT j_kp = bas(KAPPA_OF, j_sh); - FINT k_kp = bas(KAPPA_OF, k_sh); - FINT l_kp = bas(KAPPA_OF, l_sh); - FINT i_ctr = envs->x_ctr[0]; - FINT j_ctr = envs->x_ctr[1]; - FINT k_ctr = envs->x_ctr[2]; - FINT l_ctr = envs->x_ctr[3]; - FINT di = _len_spinor(i_kp, i_l); - FINT dj = _len_spinor(j_kp, j_l); - FINT dk = _len_spinor(k_kp, k_l); - FINT dl = _len_spinor(l_kp, l_l); - FINT ni = dims[0]; - FINT nj = dims[1]; - FINT nk = dims[2]; - FINT nl = dims[3]; - FINT nfk = envs->nfk; - FINT nfl = envs->nfl; - FINT nf2k = nfk + nfk; - FINT nf2l = nfl + nfl; - FINT nop = di * nfk * nfl * dj; - FINT ofj = ni * dj; - FINT ofk = ni * nj * dk; - FINT ofl = ni * nj * nk * dl; - FINT ic, jc, kc, lc; - FINT len2 = di * dk * dl * dj; - FINT len1 = di * dk * nf2l * dj; - /*dtype *tmp1R, *tmp1I, *tmp2R, *tmp2I; - return; - MALLOC_INSTACK(tmp1R, len1); - MALLOC_INSTACK(tmp1I, len1); - MALLOC_INSTACK(tmp2R, len2); - MALLOC_INSTACK(tmp2I, len2);*/ - MALLOC(dtype, tmp1R); - MALLOC(dtype, tmp1I); - MALLOC(dtype, tmp2R); - MALLOC(dtype, tmp2I); - dtype *pfijkl; - - for (lc = 0; lc < l_ctr; lc++) { - for (kc = 0; kc < k_ctr; kc++) { - for (jc = 0; jc < j_ctr; jc++) { - for (ic = 0; ic < i_ctr; ic++) { - a_bra1_cart2spinor_zf(tmp1R, tmp1I, NULL, NULL, NULL, opij, di, nfl*dj, k_kp, k_l); - a_iket1_cart2spinor(tmp2R, tmp2I, tmp1R, tmp1I, di*dk, dj, l_kp, l_l); - pfijkl = fijkl + (ofl * lc + ofk * kc + ofj * jc + di * ic); - zcopy_iklj(pfijkl, tmp2R, tmp2I, ni, nj, nk, nl, di, dj, dk, dl); - opij += nop * OF_CMPLX; - } } } } -} - - -void c2s_si_2e1(dtype *opij, dtype *gctr, FINT *dims, - CINTEnvVars *envs, dtype *cache) -{ - FINT *shls = envs->shls; - FINT *bas = envs->bas; - FINT i_sh = shls[0]; - FINT j_sh = shls[1]; - FINT i_l = envs->i_l; - FINT j_l = envs->j_l; - FINT i_kp = bas(KAPPA_OF, i_sh); - FINT j_kp = bas(KAPPA_OF, j_sh); - FINT i_ctr = envs->x_ctr[0]; - FINT j_ctr = envs->x_ctr[1]; - FINT k_ctr = envs->x_ctr[2]; - FINT l_ctr = envs->x_ctr[3]; - FINT di = _len_spinor(i_kp, i_l); - FINT dj = _len_spinor(j_kp, j_l); - FINT nfi = envs->nfi; - FINT nfj = envs->nfj; - FINT nfk = envs->nfk; - FINT nfl = envs->nfl; - FINT nf2i = nfi + nfi; - FINT nf2j = nfj + nfj; - FINT nf = envs->nf; - FINT no = di * nfk * nfl * dj; - FINT d_i = di * nfk * nfl; - FINT d_j = nfk * nfl * nfj; - FINT i; - dtype *gc_x = gctr; - dtype *gc_y = gc_x + nf * i_ctr * j_ctr * k_ctr * l_ctr; - dtype *gc_z = gc_y + nf * i_ctr * j_ctr * k_ctr * l_ctr; - dtype *gc_1 = gc_z + nf * i_ctr * j_ctr * k_ctr * l_ctr; - FINT len1 = di * nfk * nfl * nf2j; - /*dtype *tmp1R, *tmp1I; - return; - MALLOC_INSTACK(tmp1R, len1); - MALLOC_INSTACK(tmp1I, len1);*/ - MALLOC(dtype, tmp1R); - MALLOC(dtype, tmp1I); - - for (i = 0; i < i_ctr * j_ctr * k_ctr * l_ctr; i++) { - a_bra_cart2spinor_si(tmp1R, tmp1I, gc_x, gc_y, gc_z, gc_1, d_j, i_kp, i_l); - a_ket_cart2spinor(opij, opij+no, tmp1R, tmp1I, d_i, j_kp, j_l); - gc_x += nf; - gc_y += nf; - gc_z += nf; - gc_1 += nf; - opij += no * OF_CMPLX; - } -} -void c2s_si_2e1i(dtype *opij, dtype *gctr, FINT *dims, - CINTEnvVars *envs, dtype *cache) -{ - FINT *shls = envs->shls; - FINT *bas = envs->bas; - FINT i_sh = shls[0]; - FINT j_sh = shls[1]; - FINT i_l = envs->i_l; - FINT j_l = envs->j_l; - FINT i_kp = bas(KAPPA_OF, i_sh); - FINT j_kp = bas(KAPPA_OF, j_sh); - FINT i_ctr = envs->x_ctr[0]; - FINT j_ctr = envs->x_ctr[1]; - FINT k_ctr = envs->x_ctr[2]; - FINT l_ctr = envs->x_ctr[3]; - FINT di = _len_spinor(i_kp, i_l); - FINT dj = _len_spinor(j_kp, j_l); - FINT nfi = envs->nfi; - FINT nfj = envs->nfj; - FINT nfk = envs->nfk; - FINT nfl = envs->nfl; - FINT nf2i = nfi + nfi; - FINT nf2j = nfj + nfj; - FINT nf = envs->nf; - FINT no = di * nfk * nfl * dj; - FINT d_i = di * nfk * nfl; - FINT d_j = nfk * nfl * nfj; - FINT i; - dtype *gc_x = gctr; - dtype *gc_y = gc_x + nf * i_ctr * j_ctr * k_ctr * l_ctr; - dtype *gc_z = gc_y + nf * i_ctr * j_ctr * k_ctr * l_ctr; - dtype *gc_1 = gc_z + nf * i_ctr * j_ctr * k_ctr * l_ctr; - FINT len1 = di * nfk * nfl * nf2j; - /*dtype *tmp1R, *tmp1I; - return; - - MALLOC_INSTACK(tmp1R, len1); - MALLOC_INSTACK(tmp1I, len1);*/ - MALLOC(dtype, tmp1R); - MALLOC(dtype, tmp1I); - - for (i = 0; i < i_ctr * j_ctr * k_ctr * l_ctr; i++) { - a_bra_cart2spinor_si(tmp1R, tmp1I, gc_x, gc_y, gc_z, gc_1, d_j, i_kp, i_l); - a_iket_cart2spinor(opij, opij+no, tmp1R, tmp1I, d_i, j_kp, j_l); - gc_x += nf; - gc_y += nf; - gc_z += nf; - gc_1 += nf; - opij += no * OF_CMPLX; - } -} - -/**/ -void c2s_si_2e2(dtype *fijkl, dtype *opij, FINT *dims, - CINTEnvVars *envs, dtype *cache) -{ - FINT *shls = envs->shls; - FINT *bas = envs->bas; - FINT i_sh = shls[0]; - FINT j_sh = shls[1]; - FINT k_sh = shls[2]; - FINT l_sh = shls[3]; - FINT i_l = envs->i_l; - FINT j_l = envs->j_l; - FINT k_l = envs->k_l; - FINT l_l = envs->l_l; - FINT i_kp = bas(KAPPA_OF, i_sh); - FINT j_kp = bas(KAPPA_OF, j_sh); - FINT k_kp = bas(KAPPA_OF, k_sh); - FINT l_kp = bas(KAPPA_OF, l_sh); - FINT i_ctr = envs->x_ctr[0]; - FINT j_ctr = envs->x_ctr[1]; - FINT k_ctr = envs->x_ctr[2]; - FINT l_ctr = envs->x_ctr[3]; - FINT di = _len_spinor(i_kp, i_l); - FINT dj = _len_spinor(j_kp, j_l); - FINT dk = _len_spinor(k_kp, k_l); - FINT dl = _len_spinor(l_kp, l_l); - FINT ni = dims[0]; - FINT nj = dims[1]; - FINT nk = dims[2]; - FINT nl = dims[3]; - FINT nfk = envs->nfk; - FINT nfl = envs->nfl; - FINT nf2k = nfk + nfk; - FINT nf2l = nfl + nfl; - FINT nop = di * nfk * nfl * dj; - FINT ofj = ni * dj; - FINT ofk = ni * nj * dk; - FINT ofl = ni * nj * nk * dl; - FINT ic, jc, kc, lc; - dtype *pfijkl; - dtype *ox = opij; - dtype *oy = ox + nop * OF_CMPLX * i_ctr * j_ctr * k_ctr * l_ctr; - dtype *oz = oy + nop * OF_CMPLX * i_ctr * j_ctr * k_ctr * l_ctr; - dtype *o1 = oz + nop * OF_CMPLX * i_ctr * j_ctr * k_ctr * l_ctr; - FINT buflen = di * dk * nf2l * dj; - /*dtype *tmp1R, *tmp1I, *tmp2R, *tmp2I; - return; - MALLOC_INSTACK(tmp1R, buflen); - MALLOC_INSTACK(tmp1I, buflen); - MALLOC_INSTACK(tmp2R, buflen); - MALLOC_INSTACK(tmp2I, buflen);*/ - MALLOC(dtype, tmp1R); - MALLOC(dtype, tmp1I); - MALLOC(dtype, tmp2R); - MALLOC(dtype, tmp2I); - - for (lc = 0; lc < l_ctr; lc++) { - for (kc = 0; kc < k_ctr; kc++) { - for (jc = 0; jc < j_ctr; jc++) { - for (ic = 0; ic < i_ctr; ic++) { - a_bra1_cart2spinor_zi(tmp1R, tmp1I, ox, oy, oz, o1, di, nfl*dj, k_kp, k_l); - a_ket1_cart2spinor(tmp2R, tmp2I, tmp1R, tmp1I, di*dk, dj, l_kp, l_l); - pfijkl = fijkl + (ofl * lc + ofk * kc + ofj * jc + di * ic); - zcopy_iklj(pfijkl, tmp2R, tmp2I, ni, nj, nk, nl, di, dj, dk, dl); - ox += nop * OF_CMPLX; - oy += nop * OF_CMPLX; - oz += nop * OF_CMPLX; - o1 += nop * OF_CMPLX; - } } } } -} - -void c2s_si_2e2i(dtype *fijkl, dtype *opij, FINT *dims, - CINTEnvVars *envs, dtype *cache) -{ - FINT *shls = envs->shls; - FINT *bas = envs->bas; - FINT i_sh = shls[0]; - FINT j_sh = shls[1]; - FINT k_sh = shls[2]; - FINT l_sh = shls[3]; - FINT i_l = envs->i_l; - FINT j_l = envs->j_l; - FINT k_l = envs->k_l; - FINT l_l = envs->l_l; - FINT i_kp = bas(KAPPA_OF, i_sh); - FINT j_kp = bas(KAPPA_OF, j_sh); - FINT k_kp = bas(KAPPA_OF, k_sh); - FINT l_kp = bas(KAPPA_OF, l_sh); - FINT i_ctr = envs->x_ctr[0]; - FINT j_ctr = envs->x_ctr[1]; - FINT k_ctr = envs->x_ctr[2]; - FINT l_ctr = envs->x_ctr[3]; - FINT di = _len_spinor(i_kp, i_l); - FINT dj = _len_spinor(j_kp, j_l); - FINT dk = _len_spinor(k_kp, k_l); - FINT dl = _len_spinor(l_kp, l_l); - FINT ni = dims[0]; - FINT nj = dims[1]; - FINT nk = dims[2]; - FINT nl = dims[3]; - FINT nfk = envs->nfk; - FINT nfl = envs->nfl; - FINT nf2k = nfk + nfk; - FINT nf2l = nfl + nfl; - FINT nop = di * nfk * nfl * dj; - FINT ofj = ni * dj; - FINT ofk = ni * nj * dk; - FINT ofl = ni * nj * nk * dl; - FINT ic, jc, kc, lc; - dtype *pfijkl; - dtype *ox = opij; - dtype *oy = ox + nop * OF_CMPLX * i_ctr * j_ctr * k_ctr * l_ctr; - dtype *oz = oy + nop * OF_CMPLX * i_ctr * j_ctr * k_ctr * l_ctr; - dtype *o1 = oz + nop * OF_CMPLX * i_ctr * j_ctr * k_ctr * l_ctr; - FINT buflen = di * dk * nf2l * dj; - /*dtype *tmp1R, *tmp1I, *tmp2R, *tmp2I; - return; - MALLOC_INSTACK(tmp2R, buflen); - MALLOC_INSTACK(tmp2I, buflen); - MALLOC_INSTACK(tmp1R, buflen); - MALLOC_INSTACK(tmp1I, buflen);*/ - MALLOC(dtype, tmp1R); - MALLOC(dtype, tmp1I); - MALLOC(dtype, tmp2R); - MALLOC(dtype, tmp2I); - - for (lc = 0; lc < l_ctr; lc++) { - for (kc = 0; kc < k_ctr; kc++) { - for (jc = 0; jc < j_ctr; jc++) { - for (ic = 0; ic < i_ctr; ic++) { - a_bra1_cart2spinor_zi(tmp1R, tmp1I, ox, oy, oz, o1, di, nfl*dj, k_kp, k_l); - a_iket1_cart2spinor(tmp2R, tmp2I, tmp1R, tmp1I, di*dk, dj, l_kp, l_l); - pfijkl = fijkl + (ofl * lc + ofk * kc + ofj * jc + di * ic); - zcopy_iklj(pfijkl, tmp2R, tmp2I, ni, nj, nk, nl, di, dj, dk, dl); - ox += nop * OF_CMPLX; - oy += nop * OF_CMPLX; - oz += nop * OF_CMPLX; - o1 += nop * OF_CMPLX; - } } } } -} - - -void c2s_cart_1e(dtype *opij, dtype *gctr, FINT *dims, - CINTEnvVars *envs, dtype *cache) -{ - FINT i_ctr = envs->x_ctr[0]; - FINT j_ctr = envs->x_ctr[1]; - FINT nfi = envs->nfi; - FINT nfj = envs->nfj; - FINT nf = envs->nf; - FINT ni = dims[0]; - FINT nj = dims[1]; - FINT ofj = ni * nfj; - FINT ic, jc; - dtype *popij; - - for (jc = 0; jc < j_ctr; jc++) { - for (ic = 0; ic < i_ctr; ic++) { - popij = opij + ofj * jc + nfi * ic; - dcopy_ij(popij, gctr, ni, nj, nfi, nfj); - gctr += nf; - } } -} - - -void c2s_cart_2e1(dtype *fijkl, dtype *gctr, FINT *dims, CINTEnvVars *envs, - dtype *cache) -{ - FINT i_ctr = envs->x_ctr[0]; - FINT j_ctr = envs->x_ctr[1]; - FINT k_ctr = envs->x_ctr[2]; - FINT l_ctr = envs->x_ctr[3]; - FINT nfi = envs->nfi; - FINT nfj = envs->nfj; - FINT nfk = envs->nfk; - FINT nfl = envs->nfl; - FINT nf = envs->nf; - FINT ni = dims[0]; - FINT nj = dims[1]; - FINT nk = dims[2]; - FINT nl = dims[3]; - FINT ofj = ni * nfj; - FINT ofk = ni * nj * nfk; - FINT ofl = ni * nj * nk * nfl; - FINT ic, jc, kc, lc; - dtype *pfijkl; - - for (lc = 0; lc < l_ctr; lc++) { - for (kc = 0; kc < k_ctr; kc++) { - for (jc = 0; jc < j_ctr; jc++) { - for (ic = 0; ic < i_ctr; ic++) { - pfijkl = fijkl + ofl * lc + ofk * kc + ofj * jc + nfi * ic; - dcopy_iklj(pfijkl, gctr, ni, nj, nk, nl, nfi, nfj, nfk, nfl); - gctr += nf; - } } } } -} -void c2s_cart_2e2() {}; - - -void c2s_sph_3c2e1(dtype *bufijk, dtype *gctr, FINT *dims, - CINTEnvVars *envs, dtype *cache) -{ - FINT i_l = envs->i_l; - FINT j_l = envs->j_l; - FINT k_l = envs->k_l; - FINT i_ctr = envs->x_ctr[0]; - FINT j_ctr = envs->x_ctr[1]; - FINT k_ctr = envs->x_ctr[2]; - FINT di = i_l * 2 + 1; - FINT dj = j_l * 2 + 1; - FINT dk = k_l * 2 + 1; - FINT ni = dims[0]; - FINT nj = dims[1]; - FINT nk = dims[2]; - FINT nfi = envs->nfi; - FINT nfk = envs->nfk; - FINT nf = envs->nf; - FINT nfik = nfi * nfk; - FINT ofj = ni * dj; - FINT ofk = ni * nj * dk; - FINT ic, jc, kc; - FINT buflen = nfi*nfk*dj; - /*dtype *buf1; - return; - MALLOC_INSTACK(buf1, buflen*3);*/ // HACK; be warry of this. - MALLOC(dtype, buf1); - dtype *buf2 = buf1 + buflen; - dtype *buf3 = buf2 + buflen; - dtype *pijk; - dtype *tmp1; - - for (kc = 0; kc < k_ctr; kc++) { - for (jc = 0; jc < j_ctr; jc++) { - for (ic = 0; ic < i_ctr; ic++) { - tmp1 = (c2s_ket_sph[j_l])(buf1, gctr, nfik, nfik, j_l); - tmp1 = sph2e_inner(buf2, tmp1, k_l, nfi, dj, nfi*dk, nfik); - tmp1 = (c2s_bra_sph[i_l])(buf3, dk*dj, tmp1, i_l); - pijk = bufijk + ofk * kc + ofj * jc + di * ic; - dcopy_iklj(pijk, tmp1, ni, nj, nk, 1, di, dj, dk, 1); - gctr += nf; - } } } -} - -void c2s_cart_3c2e1(dtype *bufijk, dtype *gctr, FINT *dims, - CINTEnvVars *envs, dtype *cache) -{ - FINT i_ctr = envs->x_ctr[0]; - FINT j_ctr = envs->x_ctr[1]; - FINT k_ctr = envs->x_ctr[2]; - FINT nfi = envs->nfi; - FINT nfj = envs->nfj; - FINT nfk = envs->nfk; - FINT ni = dims[0]; - FINT nj = dims[1]; - FINT nk = dims[2]; - FINT nf = envs->nf; - FINT ofj = ni * nfj; - FINT ofk = ni * nj * nfk; - FINT ic, jc, kc; - dtype *pijk; - - for (kc = 0; kc < k_ctr; kc++) { - for (jc = 0; jc < j_ctr; jc++) { - for (ic = 0; ic < i_ctr; ic++) { - pijk = bufijk + ofk * kc + ofj * jc + nfi * ic; - dcopy_iklj(pijk, gctr, ni, nj, nk, 1, nfi, nfj, nfk, 1); - gctr += nf; - } } } -} - - -void c2s_sph_3c2e1_ssc(dtype *bufijk, dtype *gctr, FINT *dims, - CINTEnvVars *envs, dtype *cache) -{ - FINT i_l = envs->i_l; - FINT j_l = envs->j_l; - FINT i_ctr = envs->x_ctr[0]; - FINT j_ctr = envs->x_ctr[1]; - FINT k_ctr = envs->x_ctr[2]; - FINT di = i_l * 2 + 1; - FINT dj = j_l * 2 + 1; - FINT nfi = envs->nfi; - FINT nfk = envs->nfk; - FINT ni = di * i_ctr; - FINT nj = dj * j_ctr; - FINT nk = nfk * k_ctr; - FINT nf = envs->nf; - FINT nfik = nfi * nfk; - FINT ofj = ni * dj; - FINT ofk = ni * nj * nfk; - FINT ic, jc, kc; - FINT buflen = nfi*nfk*dj; - /*dtype *buf1, *buf2; - return; - MALLOC_INSTACK(buf1, buflen); - MALLOC_INSTACK(buf2, buflen);*/ - MALLOC(dtype, buf1) - MALLOC(dtype, buf2) - - dtype *pijk; - dtype *tmp1; - - for (kc = 0; kc < k_ctr; kc++) { - for (jc = 0; jc < j_ctr; jc++) { - for (ic = 0; ic < i_ctr; ic++) { - tmp1 = (c2s_ket_sph[j_l])(buf1, gctr, nfik, nfik, j_l); - tmp1 = (c2s_bra_sph[i_l])(buf2, nfk*dj, tmp1, i_l); - pijk = bufijk + ofk * kc + ofj * jc + nfi * ic; - dcopy_iklj(pijk, tmp1, ni, nj, nk, 1, di, dj, nfk, 1); - gctr += nf; - } } } -} - - -void c2s_sf_3c2e1(dtype *opijk, dtype *gctr, FINT *dims, - CINTEnvVars *envs, dtype *cache) -{ - FINT *shls = envs->shls; - FINT *bas = envs->bas; - FINT i_sh = shls[0]; - FINT j_sh = shls[1]; - FINT i_l = envs->i_l; - FINT j_l = envs->j_l; - FINT k_l = envs->k_l; - FINT i_kp = bas(KAPPA_OF, i_sh); - FINT j_kp = bas(KAPPA_OF, j_sh); - FINT i_ctr = envs->x_ctr[0]; - FINT j_ctr = envs->x_ctr[1]; - FINT k_ctr = envs->x_ctr[2]; - FINT di = _len_spinor(i_kp, i_l); - FINT dj = _len_spinor(j_kp, j_l); - FINT dk = k_l * 2 + 1; - FINT nfi = envs->nfi; - FINT nfj = envs->nfj; - FINT nfk = envs->nfk; - FINT nf2j = nfj + nfj; - FINT nf = envs->nf; - FINT nfik = nfi * nfk; - FINT ni = dims[0]; - FINT nj = dims[1]; - FINT nk = dims[2]; - FINT ofj = ni * dj; - FINT ofk = ni * nj * dk; - FINT ic, jc, kc; - FINT buflen = nfi*dk*nfj; - dtype *buf, *pbuf; - return; - MALLOC_INSTACK(buf, buflen); - FINT len1 = di * dk * nf2j; - FINT len2 = di * dk * dj; - dtype *tmp1R, *tmp1I, *tmp2R, *tmp2I; - MALLOC_INSTACK(tmp1R, len1); - MALLOC_INSTACK(tmp1I, len1); - MALLOC_INSTACK(tmp2R, len2); - MALLOC_INSTACK(tmp2I, len2); - dtype *pijk; - - for (kc = 0; kc < k_ctr; kc++) { - for (jc = 0; jc < j_ctr; jc++) { - for (ic = 0; ic < i_ctr; ic++) { - pbuf = sph2e_inner(buf, gctr, k_l, nfi, nfj, nfi*dk, nfik); - a_bra_cart2spinor_sf(tmp1R, tmp1I, NULL, NULL, NULL, pbuf, dk*nfj, i_kp, i_l); - a_ket_cart2spinor(tmp2R, tmp2I, tmp1R, tmp1I, di*dk, j_kp, j_l); - pijk = opijk + ofk * kc + ofj * jc + di * ic; - zcopy_iklj(pijk, tmp2R, tmp2I, ni, nj, nk, 1, di, dj, dk, 1); - gctr += nf; - } } } -} -void c2s_sf_3c2e1i(dtype *opijk, dtype *gctr, FINT *dims, - CINTEnvVars *envs, dtype *cache) -{ - FINT *shls = envs->shls; - FINT *bas = envs->bas; - FINT i_sh = shls[0]; - FINT j_sh = shls[1]; - FINT i_l = envs->i_l; - FINT j_l = envs->j_l; - FINT k_l = envs->k_l; - FINT i_kp = bas(KAPPA_OF, i_sh); - FINT j_kp = bas(KAPPA_OF, j_sh); - FINT i_ctr = envs->x_ctr[0]; - FINT j_ctr = envs->x_ctr[1]; - FINT k_ctr = envs->x_ctr[2]; - FINT di = _len_spinor(i_kp, i_l); - FINT dj = _len_spinor(j_kp, j_l); - FINT dk = k_l * 2 + 1; - FINT nfi = envs->nfi; - FINT nfj = envs->nfj; - FINT nfk = envs->nfk; - FINT nf2j = nfj + nfj; - FINT nf = envs->nf; - FINT nfik = nfi * nfk; - FINT ni = dims[0]; - FINT nj = dims[1]; - FINT nk = dims[2]; - FINT ofj = ni * dj; - FINT ofk = ni * nj * dk; - FINT d_i = di * dk; - FINT d_j = dk * nfj; - FINT ic, jc, kc; - FINT buflen = nfi*dk*nfj; - dtype *buf, *pbuf; - return; - MALLOC_INSTACK(buf, buflen); - FINT len1 = di*dk*nf2j; - FINT len2 = di*dk*dj; - dtype *tmp1R, *tmp1I, *tmp2R, *tmp2I; - MALLOC_INSTACK(tmp1R, len1); - MALLOC_INSTACK(tmp1I, len1); - MALLOC_INSTACK(tmp2R, len2); - MALLOC_INSTACK(tmp2I, len2); - dtype *pijk; - - for (kc = 0; kc < k_ctr; kc++) { - for (jc = 0; jc < j_ctr; jc++) { - for (ic = 0; ic < i_ctr; ic++) { - pbuf = sph2e_inner(buf, gctr, k_l, nfi, nfj, nfi*dk, nfik); - a_bra_cart2spinor_sf(tmp1R, tmp1I, NULL, NULL, NULL, pbuf, dk*nfj, i_kp, i_l); - a_iket_cart2spinor(tmp2R, tmp2I, tmp1R, tmp1I, di*dk, j_kp, j_l); - pijk = opijk + ofk * kc + ofj * jc + di * ic; - zcopy_iklj(pijk, tmp2R, tmp2I, ni, nj, nk, 1, di, dj, dk, 1); - gctr += nf; - } } } -} - -void c2s_si_3c2e1(dtype *opijk, dtype *gctr, FINT *dims, - CINTEnvVars *envs, dtype *cache) -{ - FINT *shls = envs->shls; - FINT *bas = envs->bas; - FINT i_sh = shls[0]; - FINT j_sh = shls[1]; - FINT i_l = envs->i_l; - FINT j_l = envs->j_l; - FINT k_l = envs->k_l; - FINT i_kp = bas(KAPPA_OF, i_sh); - FINT j_kp = bas(KAPPA_OF, j_sh); - FINT i_ctr = envs->x_ctr[0]; - FINT j_ctr = envs->x_ctr[1]; - FINT k_ctr = envs->x_ctr[2]; - FINT di = _len_spinor(i_kp, i_l); - FINT dj = _len_spinor(j_kp, j_l); - FINT dk = k_l * 2 + 1; - FINT nfi = envs->nfi; - FINT nfj = envs->nfj; - FINT nfk = envs->nfk; - FINT nf2i = nfi + nfi; - FINT nf2j = nfj + nfj; - FINT nf = envs->nf; - FINT nfik = nfi * nfk; - FINT nfijdk = nfi * nfj * dk; - FINT ni = dims[0]; - FINT nj = dims[1]; - FINT nk = dims[2]; - FINT ofj = ni * dj; - FINT ofk = ni * nj * dk; - FINT d_i = di * dk; - FINT d_j = dk * nf2j; - FINT ic, jc, kc; - dtype *gc_x = gctr; - dtype *gc_y = gc_x + nf * i_ctr * j_ctr * k_ctr; - dtype *gc_z = gc_y + nf * i_ctr * j_ctr * k_ctr; - dtype *gc_1 = gc_z + nf * i_ctr * j_ctr * k_ctr; - FINT buflen = nfi*dk*nfj; - dtype *bufx; - return; - MALLOC_INSTACK(bufx, buflen*4); - dtype *bufy = bufx + buflen; - dtype *bufz = bufy + buflen; - dtype *buf1 = bufz + buflen; - dtype *pgx, *pgy, *pgz, *pg1; - FINT len1 = di * dk * nf2j; - FINT len2 = di * dk * dj; - dtype *tmp1R, *tmp1I, *tmp2R, *tmp2I; - MALLOC_INSTACK(tmp1R, len1); - MALLOC_INSTACK(tmp1I, len1); - MALLOC_INSTACK(tmp2R, len2); - MALLOC_INSTACK(tmp2I, len2); - dtype *pijk; - - for (kc = 0; kc < k_ctr; kc++) { - for (jc = 0; jc < j_ctr; jc++) { - for (ic = 0; ic < i_ctr; ic++) { - pgx = sph2e_inner(bufx, gc_x, k_l, nfi, nfj, nfi*dk, nfik); - pgy = sph2e_inner(bufy, gc_y, k_l, nfi, nfj, nfi*dk, nfik); - pgz = sph2e_inner(bufz, gc_z, k_l, nfi, nfj, nfi*dk, nfik); - pg1 = sph2e_inner(buf1, gc_1, k_l, nfi, nfj, nfi*dk, nfik); - a_bra_cart2spinor_si(tmp1R, tmp1I, pgx, pgy, pgz, pg1, dk*nfj, i_kp, i_l); - a_ket_cart2spinor(tmp2R, tmp2I, tmp1R, tmp1I, di*dk, j_kp, j_l); - pijk = opijk + ofk * kc + ofj * jc + di * ic; - zcopy_iklj(pijk, tmp2R, tmp2I, ni, nj, nk, 1, di, dj, dk, 1); - gc_x += nf; - gc_y += nf; - gc_z += nf; - gc_1 += nf; - } } } -} - -void c2s_si_3c2e1i(dtype *opijk, dtype *gctr, FINT *dims, - CINTEnvVars *envs, dtype *cache) -{ - FINT *shls = envs->shls; - FINT *bas = envs->bas; - FINT i_sh = shls[0]; - FINT j_sh = shls[1]; - FINT i_l = envs->i_l; - FINT j_l = envs->j_l; - FINT k_l = envs->k_l; - FINT i_kp = bas(KAPPA_OF, i_sh); - FINT j_kp = bas(KAPPA_OF, j_sh); - FINT i_ctr = envs->x_ctr[0]; - FINT j_ctr = envs->x_ctr[1]; - FINT k_ctr = envs->x_ctr[2]; - FINT di = _len_spinor(i_kp, i_l); - FINT dj = _len_spinor(j_kp, j_l); - FINT dk = k_l * 2 + 1; - FINT nfi = envs->nfi; - FINT nfj = envs->nfj; - FINT nfk = envs->nfk; - FINT nf2i = nfi + nfi; - FINT nf2j = nfj + nfj; - FINT nf = envs->nf; - FINT nfik = nfi * nfk; - FINT nfijdk = nfi * nfj * dk; - FINT ni = dims[0]; - FINT nj = dims[1]; - FINT nk = dims[2]; - FINT ofj = ni * dj; - FINT ofk = ni * nj * dk; - FINT ic, jc, kc; - dtype *gc_x = gctr; - dtype *gc_y = gc_x + nf * i_ctr * j_ctr * k_ctr; - dtype *gc_z = gc_y + nf * i_ctr * j_ctr * k_ctr; - dtype *gc_1 = gc_z + nf * i_ctr * j_ctr * k_ctr; - dtype *bufx; - FINT buflen = nfi*dk*nfj; - return; - MALLOC_INSTACK(bufx, buflen*4); - dtype *bufy = bufx + buflen; - dtype *bufz = bufy + buflen; - dtype *buf1 = bufz + buflen; - dtype *pgx, *pgy, *pgz, *pg1; - FINT len1 = di * dk * nf2j; - FINT len2 = di * dk * dj; - dtype *tmp1R, *tmp1I, *tmp2R, *tmp2I; - MALLOC_INSTACK(tmp1R, len1); - MALLOC_INSTACK(tmp1I, len1); - MALLOC_INSTACK(tmp2R, len2); - MALLOC_INSTACK(tmp2I, len2); - dtype *pijk; - - for (kc = 0; kc < k_ctr; kc++) { - for (jc = 0; jc < j_ctr; jc++) { - for (ic = 0; ic < i_ctr; ic++) { - pgx = sph2e_inner(bufx, gc_x, k_l, nfi, nfj, nfi*dk, nfik); - pgy = sph2e_inner(bufy, gc_y, k_l, nfi, nfj, nfi*dk, nfik); - pgz = sph2e_inner(bufz, gc_z, k_l, nfi, nfj, nfi*dk, nfik); - pg1 = sph2e_inner(buf1, gc_1, k_l, nfi, nfj, nfi*dk, nfik); - a_bra_cart2spinor_si(tmp1R, tmp1I, pgx, pgy, pgz, pg1, dk*nfj, i_kp, i_l); - a_iket_cart2spinor(tmp2R, tmp2I, tmp1R, tmp1I, di*dk, j_kp, j_l); - pijk = opijk + ofk * kc + ofj * jc + di * ic; - zcopy_iklj(pijk, tmp2R, tmp2I, ni, nj, nk, 1, di, dj, dk, 1); - gc_x += nf; - gc_y += nf; - gc_z += nf; - gc_1 += nf; - } } } -} - -void c2s_sf_3c2e1_ssc(dtype *opijk, dtype *gctr, FINT *dims, - CINTEnvVars *envs, dtype *cache) -{ - FINT *shls = envs->shls; - FINT *bas = envs->bas; - FINT i_sh = shls[0]; - FINT j_sh = shls[1]; - FINT i_l = envs->i_l; - FINT j_l = envs->j_l; - FINT i_kp = bas(KAPPA_OF, i_sh); - FINT j_kp = bas(KAPPA_OF, j_sh); - FINT i_ctr = envs->x_ctr[0]; - FINT j_ctr = envs->x_ctr[1]; - FINT k_ctr = envs->x_ctr[2]; - FINT di = _len_spinor(i_kp, i_l); - FINT dj = _len_spinor(j_kp, j_l); - FINT nfj = envs->nfj; - FINT nfk = envs->nfk; - FINT nf2j = nfj + nfj; - FINT nf = envs->nf; - FINT ni = dims[0]; - FINT nj = dims[1]; - FINT nk = dims[2]; - FINT ofj = ni * dj; - FINT ofk = ni * nj * nfk; - FINT ic, jc, kc; - FINT len1 = di*nfk*nf2j; - FINT len2 = di*nfk*dj; - dtype *tmp1R, *tmp1I, *tmp2R, *tmp2I; - return; - MALLOC_INSTACK(tmp1R, len1); - MALLOC_INSTACK(tmp1I, len1); - MALLOC_INSTACK(tmp2R, len2); - MALLOC_INSTACK(tmp2I, len2); - dtype *pijk; - - for (kc = 0; kc < k_ctr; kc++) { - for (jc = 0; jc < j_ctr; jc++) { - for (ic = 0; ic < i_ctr; ic++) { - a_bra_cart2spinor_sf(tmp1R, tmp1I, NULL, NULL, NULL, gctr, nfk*nfj, i_kp, i_l); - a_ket_cart2spinor(tmp2R, tmp2I, tmp1R, tmp1I, di*nfk, j_kp, j_l); - pijk = opijk + ofk * kc + ofj * jc + di * ic; - zcopy_iklj(pijk, tmp2R, tmp2I, ni, nj, nk, 1, di, dj, nfk, 1); - gctr += nf; - } } } -} - -void c2s_sf_3c2e1i_ssc(dtype *opijk, dtype *gctr, FINT *dims, - CINTEnvVars *envs, dtype *cache) -{ - FINT *shls = envs->shls; - FINT *bas = envs->bas; - FINT i_sh = shls[0]; - FINT j_sh = shls[1]; - FINT i_l = envs->i_l; - FINT j_l = envs->j_l; - FINT i_kp = bas(KAPPA_OF, i_sh); - FINT j_kp = bas(KAPPA_OF, j_sh); - FINT i_ctr = envs->x_ctr[0]; - FINT j_ctr = envs->x_ctr[1]; - FINT k_ctr = envs->x_ctr[2]; - FINT di = _len_spinor(i_kp, i_l); - FINT dj = _len_spinor(j_kp, j_l); - FINT nfj = envs->nfj; - FINT nfk = envs->nfk; - FINT nf2j = nfj + nfj; - FINT nf = envs->nf; - FINT ni = dims[0]; - FINT nj = dims[1]; - FINT nk = dims[2]; - FINT ofj = ni * dj; - FINT ofk = ni * nj * nfk; - FINT ic, jc, kc; - FINT len1 = di*nfk*nf2j; - FINT len2 = di*nfk*dj; - dtype *tmp1R, *tmp1I, *tmp2R, *tmp2I; - return; - MALLOC_INSTACK(tmp1R, len1); - MALLOC_INSTACK(tmp1I, len1); - MALLOC_INSTACK(tmp2R, len2); - MALLOC_INSTACK(tmp2I, len2); - dtype *pijk; - - for (kc = 0; kc < k_ctr; kc++) { - for (jc = 0; jc < j_ctr; jc++) { - for (ic = 0; ic < i_ctr; ic++) { - a_bra_cart2spinor_sf(tmp1R, tmp1I, NULL, NULL, NULL, gctr, nfk*nfj, i_kp, i_l); - a_iket_cart2spinor(tmp2R, tmp2I, tmp1R, tmp1I, di*nfk, j_kp, j_l); - pijk = opijk + ofk * kc + ofj * jc + di * ic; - zcopy_iklj(pijk, tmp2R, tmp2I, ni, nj, nk, 1, di, dj, nfk, 1); - gctr += nf; - } } } -} -void c2s_si_3c2e1_ssc(dtype *opijk, dtype *gctr, FINT *dims, - CINTEnvVars *envs, dtype *cache) -{ - FINT *shls = envs->shls; - FINT *bas = envs->bas; - FINT i_sh = shls[0]; - FINT j_sh = shls[1]; - FINT i_l = envs->i_l; - FINT j_l = envs->j_l; - FINT i_kp = bas(KAPPA_OF, i_sh); - FINT j_kp = bas(KAPPA_OF, j_sh); - FINT i_ctr = envs->x_ctr[0]; - FINT j_ctr = envs->x_ctr[1]; - FINT k_ctr = envs->x_ctr[2]; - FINT di = _len_spinor(i_kp, i_l); - FINT dj = _len_spinor(j_kp, j_l); - FINT nfi = envs->nfi; - FINT nfj = envs->nfj; - FINT nfk = envs->nfk; - FINT nf2i = nfi + nfi; - FINT nf2j = nfj + nfj; - FINT nf = envs->nf; - FINT nfijdk = nfi * nfj * nfk; - FINT ni = dims[0]; - FINT nj = dims[1]; - FINT nk = dims[2]; - FINT ofj = ni * dj; - FINT ofk = ni * nj * nfk; - FINT ic, jc, kc; - dtype *gc_x = gctr; - dtype *gc_y = gc_x + nf * i_ctr * j_ctr * k_ctr; - dtype *gc_z = gc_y + nf * i_ctr * j_ctr * k_ctr; - dtype *gc_1 = gc_z + nf * i_ctr * j_ctr * k_ctr; - FINT len2 = di*nfk*dj; - FINT len1 = di*nfk*nf2j; - dtype *tmp1R, *tmp1I, *tmp2R, *tmp2I; - return; - MALLOC_INSTACK(tmp1R, len1); - MALLOC_INSTACK(tmp1I, len1); - MALLOC_INSTACK(tmp2R, len2); - MALLOC_INSTACK(tmp2I, len2); - dtype *pijk; - - for (kc = 0; kc < k_ctr; kc++) { - for (jc = 0; jc < j_ctr; jc++) { - for (ic = 0; ic < i_ctr; ic++) { - a_bra_cart2spinor_si(tmp1R, tmp1I, gc_x, gc_y, gc_z, gc_1, nfk*nfj, i_kp, i_l); - a_ket_cart2spinor(tmp2R, tmp2I, tmp1R, tmp1I, di*nfk, j_kp, j_l); - pijk = opijk + ofk * kc + ofj * jc + di * ic; - zcopy_iklj(pijk, tmp2R, tmp2I, ni, nj, nk, 1, di, dj, nfk, 1); - gc_x += nf; - gc_y += nf; - gc_z += nf; - gc_1 += nf; - } } } -} -void c2s_si_3c2e1i_ssc(dtype *opijk, dtype *gctr, FINT *dims, - CINTEnvVars *envs, dtype *cache) -{ - FINT *shls = envs->shls; - FINT *bas = envs->bas; - FINT i_sh = shls[0]; - FINT j_sh = shls[1]; - FINT i_l = envs->i_l; - FINT j_l = envs->j_l; - FINT i_kp = bas(KAPPA_OF, i_sh); - FINT j_kp = bas(KAPPA_OF, j_sh); - FINT i_ctr = envs->x_ctr[0]; - FINT j_ctr = envs->x_ctr[1]; - FINT k_ctr = envs->x_ctr[2]; - FINT di = _len_spinor(i_kp, i_l); - FINT dj = _len_spinor(j_kp, j_l); - FINT nfi = envs->nfi; - FINT nfj = envs->nfj; - FINT nfk = envs->nfk; - FINT nf2i = nfi + nfi; - FINT nf2j = nfj + nfj; - FINT nf = envs->nf; - FINT nfijdk = nfi * nfj * nfk; - FINT ni = dims[0]; - FINT nj = dims[1]; - FINT nk = dims[2]; - FINT ofj = ni * dj; - FINT ofk = ni * nj * nfk; - FINT ic, jc, kc; - dtype *gc_x = gctr; - dtype *gc_y = gc_x + nf * i_ctr * j_ctr * k_ctr; - dtype *gc_z = gc_y + nf * i_ctr * j_ctr * k_ctr; - dtype *gc_1 = gc_z + nf * i_ctr * j_ctr * k_ctr; - FINT len2 = di*nfk*dj; - FINT len1 = di*nfk*nf2j; - dtype *tmp1R, *tmp1I, *tmp2R, *tmp2I; - return; - MALLOC_INSTACK(tmp1R, len1); - MALLOC_INSTACK(tmp1I, len1); - MALLOC_INSTACK(tmp2R, len2); - MALLOC_INSTACK(tmp2I, len2); - dtype *pijk; - - for (kc = 0; kc < k_ctr; kc++) { - for (jc = 0; jc < j_ctr; jc++) { - for (ic = 0; ic < i_ctr; ic++) { - a_bra_cart2spinor_si(tmp1R, tmp1I, gc_x, gc_y, gc_z, gc_1, nfk*nfj, i_kp, i_l); - a_iket_cart2spinor(tmp2R, tmp2I, tmp1R, tmp1I, di*nfk, j_kp, j_l); - pijk = opijk + ofk * kc + ofj * jc + di * ic; - zcopy_iklj(pijk, tmp2R, tmp2I, ni, nj, nk, 1, di, dj, nfk, 1); - gc_x += nf; - gc_y += nf; - gc_z += nf; - gc_1 += nf; - } } } -} - - -void c2s_sph_3c1e(dtype *out, dtype *gctr, FINT *dims, - CINTEnvVars *envs, dtype *cache) -{ - c2s_sph_3c2e1(out, gctr, dims, envs, cache); -} - -void c2s_cart_3c1e(dtype *out, dtype *gctr, FINT *dims, - CINTEnvVars *envs, dtype *cache) -{ - c2s_cart_3c2e1(out, gctr, dims, envs, cache); -} - - -dtype *CINTc2s_bra_sph(dtype *gsph, FINT nket, dtype *gcart, FINT l) -{ - return (c2s_bra_sph[l])(gsph, nket, gcart, l); -} -dtype *CINTc2s_ket_sph(dtype *gsph, FINT nbra, dtype *gcart, FINT l) -{ - return (c2s_ket_sph[l])(gsph, gcart, nbra, nbra, l); -} -dtype *CINTc2s_ket_sph1(dtype *sph, dtype *cart, FINT lds, FINT ldc, FINT l) -{ - return (c2s_ket_sph1[l])(sph, cart, lds, ldc, l); -} - -void CINTc2s_bra_spinor_e1sf(dtype *gsp, FINT nket, - dtype *gcart, FINT kappa, FINT l) -{ - FINT nf = _len_cart[l]; - FINT nd = _len_spinor(kappa, l); - dtype *gspa = (dtype *)gsp; - dtype *gspb = gspa + nket * nd * OF_CMPLX; - dtype *coeffR, *coeffI; - if (kappa < 0) { - coeffR = g_c2s[l].cart2j_gt_lR; - coeffI = g_c2s[l].cart2j_gt_lI; - } else { - coeffR = g_c2s[l].cart2j_lt_lR; - coeffI = g_c2s[l].cart2j_lt_lI; - } - - FINT i, j, n; - dtype saR, saI, sbR, sbI, caR, caI, cbR, cbI, v1; - - for (j = 0; j < nket; j++) { - for (i = 0; i < nd; i++) { - saR = 0; - saI = 0; - sbR = 0; - sbI = 0; -#pragma GCC ivdep - for (n = 0; n < nf; n++) { - v1 = gcart[j*nf+n]; - caR = coeffR[i*nf*2 +n]; - caI = coeffI[i*nf*2 +n]; - cbR = coeffR[i*nf*2+nf+n]; - cbI = coeffI[i*nf*2+nf+n]; - saR += caR * v1; - saI +=-caI * v1; - sbR += cbR * v1; - sbI +=-cbI * v1; - } - gspa[(j*nd+i)*OF_CMPLX ] = saR; - gspa[(j*nd+i)*OF_CMPLX+1] = saI; - gspb[(j*nd+i)*OF_CMPLX ] = sbR; - gspb[(j*nd+i)*OF_CMPLX+1] = sbI; - } } -} - -/*void CINTc2s_bra_spinor_sf(dtype *gsp, FINT nket, - dtype *gcart, FINT kappa, FINT l) -{ - FINT nf = _len_cart[l]; - FINT nd = _len_spinor(kappa, l); - dtype *gspa = (dtype *)gsp; - dtype *gspb = gspa + nket * nd * OF_CMPLX; - dtype *coeffR, *coeffI; - if (kappa < 0) { - coeffR = g_c2s[l].cart2j_gt_lR; - coeffI = g_c2s[l].cart2j_gt_lI; - } else { - coeffR = g_c2s[l].cart2j_lt_lR; - coeffI = g_c2s[l].cart2j_lt_lI; - } - - FINT i, j, n; - dtype saR, saI, sbR, sbI, caR, caI, cbR, cbI, v1R, v1I; - - for (j = 0; j < nket; j++) { - for (i = 0; i < nd; i++) { - saR = 0; - saI = 0; - sbR = 0; - sbI = 0; -#pragma GCC ivdep - for (n = 0; n < nf; n++) { - v1R = creal(gcart[j*nf+n]); - v1I = cimag(gcart[j*nf+n]); - caR = coeffR[i*nf*2 +n]; - caI = coeffI[i*nf*2 +n]; - cbR = coeffR[i*nf*2+nf+n]; - cbI = coeffI[i*nf*2+nf+n]; - saR += caR * v1R + caI * v1I; - saI +=-caI * v1R + caR * v1I; - sbR += cbR * v1R + cbI * v1I; - sbI +=-cbI * v1R + cbR * v1I; - } - gspa[(j*nd+i)*OF_CMPLX ] = saR; - gspa[(j*nd+i)*OF_CMPLX+1] = saI; - gspb[(j*nd+i)*OF_CMPLX ] = sbR; - gspb[(j*nd+i)*OF_CMPLX+1] = sbI; - } } -}*/ - - -/*void CINTc2s_bra_spinor_si(dtype *gsp, FINT nket, - dtype *gcart, FINT kappa, FINT l) -{ - FINT nf = _len_cart[l]; - FINT nf2 = nf * 2; - FINT nd = _len_spinor(kappa, l); - dtype *gspz = (dtype *)gsp; - dtype *gcarta = gcart; - dtype *gcartb = gcarta + nf * nket; - dtype *coeffR, *coeffI; - if (kappa < 0) { - coeffR = g_c2s[l].cart2j_gt_lR; - coeffI = g_c2s[l].cart2j_gt_lI; - } else { - coeffR = g_c2s[l].cart2j_lt_lR; - coeffI = g_c2s[l].cart2j_lt_lI; - } - - FINT i, j, n; - dtype sR, sI, caR, caI, cbR, cbI, gaR, gaI, gbR, gbI; - - for (j = 0; j < nket; j++) { - for (i = 0; i < nd; i++) { - sR = 0; - sI = 0; -#pragma GCC ivdep - for (n = 0; n < nf; n++) { - caR = coeffR[i*nf*2 +n]; - caI = coeffI[i*nf*2 +n]; - cbR = coeffR[i*nf*2+nf+n]; - cbI = coeffI[i*nf*2+nf+n]; - gaR = creal(gcarta[j*nf+n]); - gaI = cimag(gcarta[j*nf+n]); - gbR = creal(gcartb[j*nf+n]); - gbI = cimag(gcartb[j*nf+n]); - sR += caR * gaR + caI * gaI + cbR * gbR + cbI * gbI; - sI += caR * gaI - caI * gaR + cbR * gbI - cbI * gbR; - } - gspz[(j*nd+i)*OF_CMPLX ] = sR; - gspz[(j*nd+i)*OF_CMPLX+1] = sI; - } } -}*/ - - -void CINTc2s_ket_spinor_sf1(dtype *gspa, dtype *gspb, dtype *gcart, - FINT lds, FINT ldc, FINT nctr, FINT kappa, FINT l) -{ - FINT nf = _len_cart[l]; - FINT nd = _len_spinor(kappa, l); - dtype *gspaz = (dtype *)gspa; - dtype *gspbz = (dtype *)gspb; - dtype *coeffR, *coeffI; - if (kappa < 0) { - coeffR = g_c2s[l].cart2j_gt_lR; - coeffI = g_c2s[l].cart2j_gt_lI; - } else { - coeffR = g_c2s[l].cart2j_lt_lR; - coeffI = g_c2s[l].cart2j_lt_lI; - } - - FINT i, j, k, n; - dtype caR, caI, cbR, cbI, v1; - - for (k = 0; k < nctr; k++) { - for (i = 0; i < nd; i++) { -#pragma GCC ivdep - for (j = 0; j < ldc; j++) { - gspaz[(j+i*lds)*OF_CMPLX ] = 0; - gspaz[(j+i*lds)*OF_CMPLX+1] = 0; - gspbz[(j+i*lds)*OF_CMPLX ] = 0; - gspbz[(j+i*lds)*OF_CMPLX+1] = 0; - } - for (n = 0; n < nf; n++) { - caR = coeffR[i*nf*2 +n]; - caI = coeffI[i*nf*2 +n]; - cbR = coeffR[i*nf*2+nf+n]; - cbI = coeffI[i*nf*2+nf+n]; -#pragma GCC ivdep - for (j = 0; j < ldc; j++) { - v1 = gcart[j+n*ldc]; - gspaz[(j+i*lds)*OF_CMPLX ] += caR * v1; - gspaz[(j+i*lds)*OF_CMPLX+1] += caI * v1; - gspbz[(j+i*lds)*OF_CMPLX ] += cbR * v1; - gspbz[(j+i*lds)*OF_CMPLX+1] += cbI * v1; - } - } - } - gspaz += nd * lds * OF_CMPLX; - gspbz += nd * lds * OF_CMPLX; - gcart += nf * ldc; - } -} - -void CINTc2s_iket_spinor_sf1(dtype *gspa, dtype *gspb, dtype *gcart, - FINT lds, FINT ldc, FINT nctr, FINT kappa, FINT l) -{ - FINT nf = _len_cart[l]; - FINT nd = _len_spinor(kappa, l); - dtype *gspaz = (dtype *)gspa; - dtype *gspbz = (dtype *)gspb; - dtype *coeffR, *coeffI; - if (kappa < 0) { - coeffR = g_c2s[l].cart2j_gt_lR; - coeffI = g_c2s[l].cart2j_gt_lI; - } else { - coeffR = g_c2s[l].cart2j_lt_lR; - coeffI = g_c2s[l].cart2j_lt_lI; - } - - FINT i, j, k, n; - dtype caR, caI, cbR, cbI, v1; - - for (k = 0; k < nctr; k++) { - for (i = 0; i < nd; i++) { -#pragma GCC ivdep - for (j = 0; j < ldc; j++) { - gspaz[(j+i*lds)*OF_CMPLX ] = 0; - gspaz[(j+i*lds)*OF_CMPLX+1] = 0; - gspbz[(j+i*lds)*OF_CMPLX ] = 0; - gspbz[(j+i*lds)*OF_CMPLX+1] = 0; - } - for (n = 0; n < nf; n++) { - caR = coeffR[i*nf*2 +n]; - caI = coeffI[i*nf*2 +n]; - cbR = coeffR[i*nf*2+nf+n]; - cbI = coeffI[i*nf*2+nf+n]; -#pragma GCC ivdep - for (j = 0; j < ldc; j++) { - v1 = gcart[j+n*ldc]; - gspaz[(j+i*lds)*OF_CMPLX ] -= caI * v1; - gspaz[(j+i*lds)*OF_CMPLX+1] += caR * v1; - gspbz[(j+i*lds)*OF_CMPLX ] -= cbI * v1; - gspbz[(j+i*lds)*OF_CMPLX+1] += cbR * v1; - } - } - } - gspaz += nd * lds * OF_CMPLX; - gspbz += nd * lds * OF_CMPLX; - gcart += nf * ldc; - } -} - -void CINTc2s_ket_spinor_si1(dtype *gspa, dtype *gspb, dtype *gcart, - FINT lds, FINT ldc, FINT nctr, FINT kappa, FINT l) -{ - FINT nf = _len_cart[l]; - FINT nd = _len_spinor(kappa, l); - FINT ngc = nf * ldc; - dtype *gc_x = gcart; - dtype *gc_y = gc_x + nctr*ngc; - dtype *gc_z = gc_y + nctr*ngc; - dtype *gc_1 = gc_z + nctr*ngc; - dtype *gspaz = (dtype *)gspa; - dtype *gspbz = (dtype *)gspb; - dtype *coeffR, *coeffI; - if (kappa < 0) { - coeffR = g_c2s[l].cart2j_gt_lR; - coeffI = g_c2s[l].cart2j_gt_lI; - } else { - coeffR = g_c2s[l].cart2j_lt_lR; - coeffI = g_c2s[l].cart2j_lt_lI; - } - - FINT i, j, k, n; - dtype caR, caI, cbR, cbI, v1, vx, vy, vz; - - for (k = 0; k < nctr; k++) { - for (i = 0; i < nd; i++) { -#pragma GCC ivdep - for (j = 0; j < ldc; j++) { - gspaz[(j+i*lds)*OF_CMPLX ] = 0; - gspaz[(j+i*lds)*OF_CMPLX+1] = 0; - gspbz[(j+i*lds)*OF_CMPLX ] = 0; - gspbz[(j+i*lds)*OF_CMPLX+1] = 0; - } - for (n = 0; n < nf; n++) { - caR = coeffR[i*nf*2 +n]; - caI = coeffI[i*nf*2 +n]; - cbR = coeffR[i*nf*2+nf+n]; - cbI = coeffI[i*nf*2+nf+n]; -#pragma GCC ivdep - for (j = 0; j < ldc; j++) { - v1 = gc_1[j+n*ldc]; - vx = gc_x[j+n*ldc]; - vy = gc_y[j+n*ldc]; - vz = gc_z[j+n*ldc]; - gspaz[(j+i*lds)*OF_CMPLX ] += caR * v1 - caI * vz + cbR * vy - cbI * vx; - gspaz[(j+i*lds)*OF_CMPLX+1] += caI * v1 + caR * vz + cbI * vy + cbR * vx; - gspbz[(j+i*lds)*OF_CMPLX ] += cbR * v1 + cbI * vz - caR * vy - caI * vx; - gspbz[(j+i*lds)*OF_CMPLX+1] += cbI * v1 - cbR * vz - caI * vy + caR * vx; - } - } - } - gspaz += nd * lds * OF_CMPLX; - gspbz += nd * lds * OF_CMPLX; - gc_x += ngc; - gc_y += ngc; - gc_z += ngc; - gc_1 += ngc; - } -} - -void CINTc2s_iket_spinor_si1(dtype *gspa, dtype *gspb, dtype *gcart, - FINT lds, FINT ldc, FINT nctr, FINT kappa, FINT l) -{ - FINT nf = _len_cart[l]; - FINT nd = _len_spinor(kappa, l); - FINT ngc = nf * ldc; - dtype *gc_x = gcart; - dtype *gc_y = gc_x + nctr*ngc; - dtype *gc_z = gc_y + nctr*ngc; - dtype *gc_1 = gc_z + nctr*ngc; - dtype *gspaz = (dtype *)gspa; - dtype *gspbz = (dtype *)gspb; - dtype *coeffR, *coeffI; - if (kappa < 0) { - coeffR = g_c2s[l].cart2j_gt_lR; - coeffI = g_c2s[l].cart2j_gt_lI; - } else { - coeffR = g_c2s[l].cart2j_lt_lR; - coeffI = g_c2s[l].cart2j_lt_lI; - } - - FINT i, j, k, n; - dtype caR, caI, cbR, cbI, v1, vx, vy, vz; - - for (k = 0; k < nctr; k++) { - for (i = 0; i < nd; i++) { -#pragma GCC ivdep - for (j = 0; j < ldc; j++) { - gspaz[(j+i*lds)*OF_CMPLX ] = 0; - gspaz[(j+i*lds)*OF_CMPLX+1] = 0; - gspbz[(j+i*lds)*OF_CMPLX ] = 0; - gspbz[(j+i*lds)*OF_CMPLX+1] = 0; - } - for (n = 0; n < nf; n++) { - caR = coeffR[i*nf*2 +n]; - caI = coeffI[i*nf*2 +n]; - cbR = coeffR[i*nf*2+nf+n]; - cbI = coeffI[i*nf*2+nf+n]; -#pragma GCC ivdep - for (j = 0; j < ldc; j++) { - v1 = gc_1[j+n*ldc]; - vx = gc_x[j+n*ldc]; - vy = gc_y[j+n*ldc]; - vz = gc_z[j+n*ldc]; - - gspaz[(j+i*lds)*OF_CMPLX ] -= caI * v1 + caR * vz + cbI * vy + cbR * vx; - gspaz[(j+i*lds)*OF_CMPLX+1] += caR * v1 - caI * vz + cbR * vy - cbI * vx; - gspbz[(j+i*lds)*OF_CMPLX ] -= cbI * v1 - cbR * vz - caI * vy + caR * vx; - gspbz[(j+i*lds)*OF_CMPLX+1] += cbR * v1 + cbI * vz - caR * vy - caI * vx; - } - } - } - gspaz += nd * lds * OF_CMPLX; - gspbz += nd * lds * OF_CMPLX; - gc_x += ngc; - gc_y += ngc; - gc_z += ngc; - gc_1 += ngc; - } -} - - -dtype *CINTs2c_bra_sph(dtype *gsph, FINT nket, dtype *gcart, FINT l) -{ - FINT nf = (l+1)*(l+2)/2; - FINT nd = l * 2 + 1; - CINTdgemm_NN1(nf, nket, nd, g_c2s[l].cart2sph, gsph, gcart, nf); - return gcart; -} -dtype *CINTs2c_ket_sph(dtype *gsph, FINT nbra, dtype *gcart, FINT l) -{ - FINT nf = (l+1)*(l+2)/2; - FINT nd = l * 2 + 1; - CINTdgemm_NT(nbra, nf, nd, gsph, g_c2s[l].cart2sph, gcart); - return gcart; -} - - -#ifdef WITH_FORTRAN -#include -#include - - - -FINT cintlen_spinor_(const FINT *bas_id, const FINT *bas) -{ - return CINTlen_spinor(*bas_id, bas); -} - -FINT cintcgtos_cart_(const FINT *bas_id, const FINT *bas) -{ - return CINTcgto_cart(*bas_id, bas); -} -FINT cintcgto_cart_(const FINT *bas_id, const FINT *bas) -{ - return CINTcgto_cart(*bas_id, bas); -} - -FINT cintcgtos_spheric_(const FINT *bas_id, const FINT *bas) -{ - return CINTcgto_spheric(*bas_id, bas); -} -FINT cintcgto_spheric_(const FINT *bas_id, const FINT *bas) -{ - return CINTcgto_spheric(*bas_id, bas); -} - -FINT cintcgtos_spinor_(const FINT *bas_id, const FINT *bas) -{ - return CINTcgto_spinor(*bas_id, bas); -} -FINT cintcgto_spinor_(const FINT *bas_id, const FINT *bas) -{ - return CINTcgto_spinor(*bas_id, bas); -} - - -FINT cinttot_pgto_spheric_(const FINT *bas, const FINT *nbas) -{ - return CINTtot_pgto_spheric(bas, *nbas); -} - - -FINT cinttot_pgto_spinor_(const FINT *bas, const FINT *nbas) -{ - return CINTtot_pgto_spinor(bas, *nbas); -} - - -FINT cinttot_cgto_cart_(const FINT *bas, const FINT *nbas) -{ - return CINTtot_cgto_cart(bas, *nbas); -} - - -FINT cinttot_cgto_spheric_(const FINT *bas, const FINT *nbas) -{ - return CINTtot_cgto_spheric(bas, *nbas); -} - - -FINT cinttot_cgto_spinor_(const FINT *bas, const FINT *nbas) -{ - return CINTtot_cgto_spinor(bas, *nbas); -} - - -void cintshells_cart_offset_(FINT ao_loc[], const FINT *bas, const FINT *nbas) -{ - CINTshells_cart_offset(ao_loc, bas, *nbas); -} - - -void cintshells_spheric_offset_(FINT ao_loc[], const FINT *bas, const FINT *nbas) -{ - CINTshells_spheric_offset(ao_loc, bas, *nbas); -} - - -void cintshells_spinor_offset_(FINT ao_loc[], const FINT *bas, const FINT *nbas) -{ - CINTshells_spinor_offset(ao_loc, bas, *nbas); -} - -dtype cintgto_norm_(FINT *n, dtype *a) -{ - return CINTgto_norm(*n, *a); -} - - - - -void cintinit_2e_optimizer_(CINTOpt **opt, - FINT *atm, FINT *natm, - FINT *bas, FINT *nbas, dtype *env) -{ - CINTinit_2e_optimizer(opt, atm, *natm, bas, *nbas, env); -} -void cintinit_optimizer_(CINTOpt **opt, - FINT *atm, FINT *natm, - FINT *bas, FINT *nbas, dtype *env) -{ - cintinit_2e_optimizer_(opt, atm, natm, bas, nbas, env); -} -void cintdel_2e_optimizer_(CINTOpt **opt) -{ - CINTdel_2e_optimizer(opt); -} -void cintdel_optimizer_(CINTOpt **opt) -{ - cintdel_2e_optimizer_(opt); -} -#endif - - - -#include -#include -#include - -void CINTinit_int1e_grids_EnvVars(CINTEnvVars *envs, FINT *ng, FINT *shls, - FINT *atm, FINT natm, - FINT *bas, FINT nbas, dtype *env) -{ - CINTinit_int1e_EnvVars(envs, ng, shls, atm, natm, bas, nbas, env); - FINT ngrids = shls[3] - shls[2]; - dtype *grids = env + (size_t)env[PTR_GRIDS] + shls[2] * 3; - - envs->ngrids = ngrids; - envs->grids = grids; - envs->common_factor = 2 * M_PI - * CINTcommon_fac_sp(envs->i_l) * CINTcommon_fac_sp(envs->j_l); - - int rys_order = envs->nrys_roots; - int nroots = rys_order; - dtype omega = env[PTR_RANGE_OMEGA]; - if (omega < 0 && rys_order <= 3) { - nroots *= 2; - } - envs->rys_order = rys_order; - envs->nrys_roots = nroots; - - FINT dli, dlj; - FINT ibase = envs->li_ceil > envs->lj_ceil; - if (ibase) { - dli = envs->li_ceil + envs->lj_ceil + 1; - dlj = envs->lj_ceil + 1; - envs->rirj[0] = envs->ri[0] - envs->rj[0]; - envs->rirj[1] = envs->ri[1] - envs->rj[1]; - envs->rirj[2] = envs->ri[2] - envs->rj[2]; - } else { - dli = envs->li_ceil + 1; - dlj = envs->li_ceil + envs->lj_ceil + 1; - envs->rirj[0] = envs->rj[0] - envs->ri[0]; - envs->rirj[1] = envs->rj[1] - envs->ri[1]; - envs->rirj[2] = envs->rj[2] - envs->ri[2]; - } - envs->g_stride_i = GRID_BLKSIZE * nroots; - envs->g_stride_j = GRID_BLKSIZE * nroots * dli; - envs->g_size = GRID_BLKSIZE * nroots * dli * dlj; - envs->g_stride_k = envs->g_size; - envs->g_stride_l = envs->g_size; -} - -#define RGSQUARE(r, ig) (r[ig+GRID_BLKSIZE*0]*r[ig+GRID_BLKSIZE*0] + \ - r[ig+GRID_BLKSIZE*1]*r[ig+GRID_BLKSIZE*1] + \ - r[ig+GRID_BLKSIZE*2]*r[ig+GRID_BLKSIZE*2]) - -FINT CINTg0_1e_grids(dtype *g, dtype cutoff, - CINTEnvVars *envs, dtype *cache, dtype *gridsT) -{ - FINT ngrids = envs->ngrids; - FINT bgrids = MIN(ngrids - envs->grids_offset, GRID_BLKSIZE); - int nroots = envs->nrys_roots; - dtype *gx = g; - dtype *gy = g + envs->g_size; - dtype *gz = g + envs->g_size * 2; - dtype *w = gz; - dtype *rij = envs->rij; - dtype ubuf[MXRYSROOTS]; - dtype wbuf[MXRYSROOTS]; - dtype *u; - return 0; - MALLOC_ALIGN8_INSTACK(u, GRID_BLKSIZE*nroots); - dtype *rijrg; - MALLOC_ALIGN8_INSTACK(rijrg, GRID_BLKSIZE*3); - dtype aij = envs->ai[0] + envs->aj[0]; - FINT n, i, j, ig; - dtype x, fac1; - - for (i = 0; i < nroots; i++) { - for (ig = 0; ig < bgrids; ig++) { - gx[ig+GRID_BLKSIZE*i] = 1; - gy[ig+GRID_BLKSIZE*i] = 1; - } - } -#pragma GCC ivdep - for (ig = 0; ig < bgrids; ig++) { - rijrg[ig+GRID_BLKSIZE*0] = gridsT[ig+GRID_BLKSIZE*0] - rij[0]; - rijrg[ig+GRID_BLKSIZE*1] = gridsT[ig+GRID_BLKSIZE*1] - rij[1]; - rijrg[ig+GRID_BLKSIZE*2] = gridsT[ig+GRID_BLKSIZE*2] - rij[2]; - } - - dtype omega = envs->env[PTR_RANGE_OMEGA]; - dtype zeta = envs->env[PTR_RINV_ZETA]; - dtype omega2, theta, sqrt_theta, a0, tau2; - - assert(zeta >= 0); - if (omega == 0. && zeta == 0.) { - fac1 = envs->fac[0] / aij; - for (ig = 0; ig < bgrids; ig++) { - x = aij * RGSQUARE(rijrg, ig); - CINTrys_roots(nroots, x, ubuf, wbuf); - for (i = 0; i < nroots; i++) { - - u[ig+GRID_BLKSIZE*i] = ubuf[i] / (ubuf[i] + 1); - w[ig+GRID_BLKSIZE*i] = wbuf[i] * fac1; - } - } - } else if (omega < 0.) { - a0 = aij; - fac1 = envs->fac[0] / aij; - if (zeta == 0.) { - tau2 = 1.; - omega2 = omega * omega; - theta = omega2 / (omega2 + aij); - } else { - tau2 = zeta / (zeta + aij); - a0 *= tau2; - fac1 *= sqrt(tau2); - omega2 = omega * omega; - theta = omega2 / (omega2 + a0); - } - sqrt_theta = sqrt(theta); - - - - dtype temp_cutoff = MIN(cutoff, EXPCUTOFF_SR); - int rorder = envs->rys_order; - dtype tau_theta, fac_theta; - for (ig = 0; ig < bgrids; ig++) { - x = a0 * RGSQUARE(rijrg, ig); - if (theta * x > temp_cutoff) { - - for (i = 0; i < nroots; i++) { - u[ig+GRID_BLKSIZE*i] = 0; - w[ig+GRID_BLKSIZE*i] = 0; - } - } else if (rorder == nroots) { - CINTsr_rys_roots(nroots, x, sqrt_theta, ubuf, wbuf); - for (i = 0; i < nroots; i++) { - u[ig+GRID_BLKSIZE*i] = ubuf[i] / (ubuf[i] + 1) * tau2; - w[ig+GRID_BLKSIZE*i] = wbuf[i] * fac1; - } - } else { - tau_theta = tau2 * theta; - fac_theta = fac1 * -sqrt_theta; - CINTrys_roots(rorder, x, ubuf, wbuf); - CINTrys_roots(rorder, theta*x, ubuf+rorder, wbuf+rorder); - for (i = 0; i < rorder; i++) { - u[ig+GRID_BLKSIZE*i] = ubuf[i] / (ubuf[i] + 1) * tau2; - w[ig+GRID_BLKSIZE*i] = wbuf[i] * fac1; - u[ig+GRID_BLKSIZE*(i+rorder)] = ubuf[i] / (ubuf[i] + 1) * tau_theta; - w[ig+GRID_BLKSIZE*(i+rorder)] = wbuf[i] * fac_theta; - } - } - } - } else { - - - a0 = aij; - fac1 = envs->fac[0] / aij; - if (zeta == 0.) { - omega2 = omega * omega; - theta = omega2 / (omega2 + aij); - a0 *= theta; - fac1 *= sqrt(theta); - } else if (omega == 0.) { - theta = zeta / (zeta + aij); - a0 *= theta; - fac1 *= sqrt(theta); - } else { - omega2 = omega * omega; - theta = omega2*zeta / (omega2*zeta + (zeta+omega2)*aij); - a0 *= theta; - fac1 *= sqrt(theta); - } - for (ig = 0; ig < bgrids; ig++) { - x = a0 * RGSQUARE(rijrg, ig); - CINTrys_roots(nroots, x, ubuf, wbuf); - for (i = 0; i < nroots; i++) { - - u[ig+GRID_BLKSIZE*i] = ubuf[i] / (ubuf[i] + 1) * theta; - w[ig+GRID_BLKSIZE*i] = wbuf[i] * fac1; - } - } - } - FINT nmax = envs->li_ceil + envs->lj_ceil; - if (nmax == 0) { - return 1; - } - - dtype *rirj = envs->rirj; - FINT lj, di, dj; - dtype *rx; - if (envs->li_ceil > envs->lj_ceil) { - - lj = envs->lj_ceil; - di = envs->g_stride_i; - dj = envs->g_stride_j; - rx = envs->ri; - } else { - - lj = envs->li_ceil; - di = envs->g_stride_j; - dj = envs->g_stride_i; - rx = envs->rj; - } - dtype rijrx[3]; - rijrx[0] = rij[0] - rx[0]; - rijrx[1] = rij[1] - rx[1]; - rijrx[2] = rij[2] - rx[2]; - - dtype *p0x, *p0y, *p0z; - dtype *p1x, *p1y, *p1z; - dtype *p2x, *p2y, *p2z; - dtype *t2; - return 0; - MALLOC_ALIGN8_INSTACK(t2, GRID_BLKSIZE*4); - dtype *rirgx = t2 + GRID_BLKSIZE; - dtype *rirgy = rirgx + GRID_BLKSIZE; - dtype *rirgz = rirgy + GRID_BLKSIZE; - dtype aij2 = 0.5 / aij; - dtype tx, ty, tz; - - for (n = 0; n < nroots; n++) { - p0x = gx + GRID_BLKSIZE*n; - p0y = gy + GRID_BLKSIZE*n; - p0z = gz + GRID_BLKSIZE*n; - p1x = p0x + di; - p1y = p0y + di; - p1z = p0z + di; -#pragma GCC ivdep - for (ig = 0; ig < bgrids; ig++) { - rirgx[ig] = rijrx[0] + u[ig+GRID_BLKSIZE*n] * rijrg[ig+GRID_BLKSIZE*0]; - rirgy[ig] = rijrx[1] + u[ig+GRID_BLKSIZE*n] * rijrg[ig+GRID_BLKSIZE*1]; - rirgz[ig] = rijrx[2] + u[ig+GRID_BLKSIZE*n] * rijrg[ig+GRID_BLKSIZE*2]; - p1x[ig] = rirgx[ig] * p0x[ig]; - p1y[ig] = rirgy[ig] * p0y[ig]; - p1z[ig] = rirgz[ig] * p0z[ig]; - } - if (nmax > 0) { - for (ig = 0; ig < bgrids; ig++) { - t2[ig] = aij2 * (1 - u[ig+GRID_BLKSIZE*n]); - } - } - for (i = 1; i < nmax; i++) { - p0x = gx + GRID_BLKSIZE*n + i * di; - p0y = gy + GRID_BLKSIZE*n + i * di; - p0z = gz + GRID_BLKSIZE*n + i * di; - p1x = p0x + di; - p1y = p0y + di; - p1z = p0z + di; - p2x = p0x - di; - p2y = p0y - di; - p2z = p0z - di; -#pragma GCC ivdep - for (ig = 0; ig < bgrids; ig++) { - p1x[ig] = i * t2[ig] * p2x[ig] + rirgx[ig] * p0x[ig]; - p1y[ig] = i * t2[ig] * p2y[ig] + rirgy[ig] * p0y[ig]; - p1z[ig] = i * t2[ig] * p2z[ig] + rirgz[ig] * p0z[ig]; - } - } - } - - for (j = 1; j <= lj; j++) { - for (i = 0; i <= nmax - j; i++) { - p0x = gx + j * dj + i * di; - p0y = gy + j * dj + i * di; - p0z = gz + j * dj + i * di; - p1x = p0x - dj; - p1y = p0y - dj; - p1z = p0z - dj; - p2x = p1x + di; - p2y = p1y + di; - p2z = p1z + di; - - for (n = 0; n < nroots; n++) { -#pragma GCC ivdep - for (ig = 0; ig < bgrids; ig++) { - p0x[ig+GRID_BLKSIZE*n] = p2x[ig+GRID_BLKSIZE*n] + rirj[0] * p1x[ig+GRID_BLKSIZE*n]; - p0y[ig+GRID_BLKSIZE*n] = p2y[ig+GRID_BLKSIZE*n] + rirj[1] * p1y[ig+GRID_BLKSIZE*n]; - p0z[ig+GRID_BLKSIZE*n] = p2z[ig+GRID_BLKSIZE*n] + rirj[2] * p1z[ig+GRID_BLKSIZE*n]; - } } - } } - return 1; -} - -void CINTgout1e_grids(dtype *gout, dtype *g, FINT *idx, - CINTEnvVars *envs, FINT gout_empty) -{ - FINT ngrids = envs->ngrids; - FINT bgrids = MIN(ngrids - envs->grids_offset, GRID_BLKSIZE); - FINT nroots = envs->nrys_roots; - FINT nf = envs->nf; - FINT i, n, ig; - dtype *gx, *gy, *gz; - dtype s[GRID_BLKSIZE]; - - if (gout_empty) { - for (n = 0; n < nf; n++, idx+=3) { - gx = g + idx[0]; - gy = g + idx[1]; - gz = g + idx[2]; - for (ig = 0; ig < bgrids; ig++) { - s[ig] = 0; - } - for (i = 0; i < nroots; i++) { - for (ig = 0; ig < bgrids; ig++) { - s[ig] += gx[ig+GRID_BLKSIZE*i] * gy[ig+GRID_BLKSIZE*i] * gz[ig+GRID_BLKSIZE*i]; - } - } - for (ig = 0; ig < bgrids; ig++) { - gout[ig+bgrids*n] = s[ig]; - } - } - } else { - for (n = 0; n < nf; n++, idx+=3) { - gx = g + idx[0]; - gy = g + idx[1]; - gz = g + idx[2]; - for (ig = 0; ig < bgrids; ig++) { - s[ig] = 0; - } - for (i = 0; i < nroots; i++) { - for (ig = 0; ig < bgrids; ig++) { - s[ig] += gx[ig+GRID_BLKSIZE*i] * gy[ig+GRID_BLKSIZE*i] * gz[ig+GRID_BLKSIZE*i]; - } - } - for (ig = 0; ig < bgrids; ig++) { - gout[ig+bgrids*n] += s[ig]; - } - } - } -} - -void CINTnabla1i_grids(dtype *f, dtype *g, - FINT li, FINT lj, CINTEnvVars *envs) -{ - FINT ngrids = envs->ngrids; - FINT bgrids = MIN(ngrids - envs->grids_offset, GRID_BLKSIZE); - FINT nroots = envs->nrys_roots; - const FINT di = envs->g_stride_i; - const FINT dj = envs->g_stride_j; - const dtype ai2 = -2 * envs->ai[0]; - FINT i, j, n, ig, ptr; - const dtype *gx = g; - const dtype *gy = g + envs->g_size; - const dtype *gz = g + envs->g_size * 2; - dtype *fx = f; - dtype *fy = f + envs->g_size; - dtype *fz = f + envs->g_size * 2; - - for (j = 0; j <= lj; j++) { - - for (n = 0; n < nroots; n++) { - ptr = dj * j + n * GRID_BLKSIZE; -#pragma GCC ivdep - for (ig = ptr; ig < ptr+bgrids; ig++) { - fx[ig] = ai2 * gx[ig+di]; - fy[ig] = ai2 * gy[ig+di]; - fz[ig] = ai2 * gz[ig+di]; - } - } - - for (i = 1; i <= li; i++) { - for (n = 0; n < nroots; n++) { - ptr = dj * j + di * i + n * GRID_BLKSIZE; -#pragma GCC ivdep - for (ig = ptr; ig < ptr+bgrids; ig++) { - fx[ig] = i * gx[ig-di] + ai2 * gx[ig+di]; - fy[ig] = i * gy[ig-di] + ai2 * gy[ig+di]; - fz[ig] = i * gz[ig-di] + ai2 * gz[ig+di]; - } - } } - } -} - -void CINTnabla1j_grids(dtype *f, dtype *g, - FINT li, FINT lj, CINTEnvVars *envs) -{ - FINT ngrids = envs->ngrids; - FINT bgrids = MIN(ngrids - envs->grids_offset, GRID_BLKSIZE); - FINT nroots = envs->nrys_roots; - const FINT di = envs->g_stride_i; - const FINT dj = envs->g_stride_j; - const dtype aj2 = -2 * envs->aj[0]; - FINT i, j, n, ig, ptr; - const dtype *gx = g; - const dtype *gy = g + envs->g_size; - const dtype *gz = g + envs->g_size * 2; - dtype *fx = f; - dtype *fy = f + envs->g_size; - dtype *fz = f + envs->g_size * 2; - - - for (i = 0; i <= li; i++) { - for (n = 0; n < nroots; n++) { - ptr = di * i + n * GRID_BLKSIZE; -#pragma GCC ivdep - for (ig = ptr; ig < ptr+bgrids; ig++) { - fx[ig] = aj2 * gx[ig+dj]; - fy[ig] = aj2 * gy[ig+dj]; - fz[ig] = aj2 * gz[ig+dj]; - } - } } - - for (j = 1; j <= lj; j++) { - for (i = 0; i <= li; i++) { - for (n = 0; n < nroots; n++) { - ptr = dj * j + di * i + n * GRID_BLKSIZE; -#pragma GCC ivdep - for (ig = ptr; ig < ptr+bgrids; ig++) { - fx[ig] = j * gx[ig-dj] + aj2 * gx[ig+dj]; - fy[ig] = j * gy[ig-dj] + aj2 * gy[ig+dj]; - fz[ig] = j * gz[ig-dj] + aj2 * gz[ig+dj]; - } - } } } -} - -void CINTx1i_grids(dtype *f, dtype *g, dtype *ri, - FINT li, FINT lj, CINTEnvVars *envs) -{ - FINT ngrids = envs->ngrids; - FINT bgrids = MIN(ngrids - envs->grids_offset, GRID_BLKSIZE); - FINT nroots = envs->nrys_roots; - FINT i, j, n, ig, ptr; - const FINT di = envs->g_stride_i; - const FINT dj = envs->g_stride_j; - const dtype *gx = g; - const dtype *gy = g + envs->g_size; - const dtype *gz = g + envs->g_size * 2; - dtype *fx = f; - dtype *fy = f + envs->g_size; - dtype *fz = f + envs->g_size * 2; - - for (j = 0; j <= lj; j++) { - for (i = 0; i <= li; i++) { - for (n = 0; n < nroots; n++) { - ptr = dj * j + di * i + n * GRID_BLKSIZE; -#pragma GCC ivdep - for (ig = ptr; ig < ptr+bgrids; ig++) { - fx[ig] = gx[ig+di] + ri[0] * gx[ig]; - fy[ig] = gy[ig+di] + ri[1] * gy[ig]; - fz[ig] = gz[ig+di] + ri[2] * gz[ig]; - } - } } } -} - -void CINTx1j_grids(dtype *f, dtype *g, dtype *rj, - FINT li, FINT lj, CINTEnvVars *envs) -{ - FINT ngrids = envs->ngrids; - FINT bgrids = MIN(ngrids - envs->grids_offset, GRID_BLKSIZE); - FINT nroots = envs->nrys_roots; - FINT i, j, n, ig, ptr; - const FINT di = envs->g_stride_i; - const FINT dj = envs->g_stride_j; - const dtype *gx = g; - const dtype *gy = g + envs->g_size; - const dtype *gz = g + envs->g_size * 2; - dtype *fx = f; - dtype *fy = f + envs->g_size; - dtype *fz = f + envs->g_size * 2; - - for (j = 0; j <= lj; j++) { - for (i = 0; i <= li; i++) { - for (n = 0; n < nroots; n++) { - ptr = dj * j + di * i + n * GRID_BLKSIZE; -#pragma GCC ivdep - for (ig = ptr; ig < ptr+bgrids; ig++) { - fx[ig] = gx[ig+dj] + rj[0] * gx[ig]; - fy[ig] = gy[ig+dj] + rj[1] * gy[ig]; - fz[ig] = gz[ig+dj] + rj[2] * gz[ig]; - } - } } } -} - - -//#include -#include -#include -#include - -#define DEF_GXYZ(type, G, GX, GY, GZ) \ - type *GX = G; \ - type *GY = G + envs->g_size; \ - type *GZ = G + envs->g_size * 2 - -#define realbas bas - -int version_f_g0_2d4d = -1; - -void CINTinit_int2e_EnvVars(CINTEnvVars *envs, FINT *ng, FINT *shls, - FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) -{ - envs->natm = natm; - envs->nbas = nbas; - envs->atm = atm; - envs->bas = bas; - envs->env = env; - envs->shls = shls; - - FINT i_sh = shls[0]; - FINT j_sh = shls[1]; - FINT k_sh = shls[2]; - FINT l_sh = shls[3]; - envs->i_l = bas(ANG_OF, i_sh); - envs->j_l = bas(ANG_OF, j_sh); - envs->k_l = bas(ANG_OF, k_sh); - envs->l_l = bas(ANG_OF, l_sh); - envs->x_ctr[0] = bas(NCTR_OF, i_sh); - envs->x_ctr[1] = bas(NCTR_OF, j_sh); - envs->x_ctr[2] = bas(NCTR_OF, k_sh); - envs->x_ctr[3] = bas(NCTR_OF, l_sh); - envs->nfi = (envs->i_l+1)*(envs->i_l+2)/2; - envs->nfj = (envs->j_l+1)*(envs->j_l+2)/2; - envs->nfk = (envs->k_l+1)*(envs->k_l+2)/2; - envs->nfl = (envs->l_l+1)*(envs->l_l+2)/2; - envs->nf = envs->nfi * envs->nfk * envs->nfl * envs->nfj; - - envs->ri = env + atm(PTR_COORD, bas(ATOM_OF, i_sh)); - envs->rj = env + atm(PTR_COORD, bas(ATOM_OF, j_sh)); - envs->rk = env + atm(PTR_COORD, bas(ATOM_OF, k_sh)); - envs->rl = env + atm(PTR_COORD, bas(ATOM_OF, l_sh)); - - envs->common_factor = (M_PI*M_PI*M_PI)*2/SQRTPI - * CINTcommon_fac_sp(envs->i_l) * CINTcommon_fac_sp(envs->j_l) - * CINTcommon_fac_sp(envs->k_l) * CINTcommon_fac_sp(envs->l_l); - if (env[PTR_EXPCUTOFF] == 0) { - envs->expcutoff = EXPCUTOFF; - } else { - - envs->expcutoff = MAX(MIN_EXPCUTOFF, env[PTR_EXPCUTOFF]) + 1; - } - - envs->gbits = ng[GSHIFT]; - envs->ncomp_e1 = ng[POS_E1]; - envs->ncomp_e2 = ng[POS_E2]; - envs->ncomp_tensor = ng[TENSOR]; - - envs->li_ceil = envs->i_l + ng[IINC]; - envs->lj_ceil = envs->j_l + ng[JINC]; - envs->lk_ceil = envs->k_l + ng[KINC]; - envs->ll_ceil = envs->l_l + ng[LINC]; - int rys_order =(envs->li_ceil + envs->lj_ceil + envs->lk_ceil + envs->ll_ceil)/2 + 1; - int nrys_roots = rys_order; - dtype omega = env[PTR_RANGE_OMEGA]; - if (omega < 0 && rys_order <= 3) { - nrys_roots *= 2; - } - envs->rys_order = rys_order; - envs->nrys_roots = nrys_roots; - - /*assert(i_sh < SHLS_MAX); - assert(j_sh < SHLS_MAX); - assert(k_sh < SHLS_MAX); - assert(l_sh < SHLS_MAX); - assert(envs->i_l < ANG_MAX); - assert(envs->j_l < ANG_MAX); - assert(envs->k_l < ANG_MAX); - assert(envs->l_l < ANG_MAX); - assert(bas(ATOM_OF,i_sh) >= 0); - assert(bas(ATOM_OF,j_sh) >= 0); - assert(bas(ATOM_OF,k_sh) >= 0); - assert(bas(ATOM_OF,l_sh) >= 0); - assert(bas(ATOM_OF,i_sh) < natm); - assert(bas(ATOM_OF,j_sh) < natm); - assert(bas(ATOM_OF,k_sh) < natm); - assert(bas(ATOM_OF,l_sh) < natm); - assert(rys_order < MXRYSROOTS);*/ - - FINT dli, dlj, dlk, dll; - FINT ibase = envs->li_ceil > envs->lj_ceil; - FINT kbase = envs->lk_ceil > envs->ll_ceil; - if (kbase) { - dlk = envs->lk_ceil + envs->ll_ceil + 1; - dll = envs->ll_ceil + 1; - } else { - dlk = envs->lk_ceil + 1; - dll = envs->lk_ceil + envs->ll_ceil + 1; - } - - if (ibase) { - dli = envs->li_ceil + envs->lj_ceil + 1; - dlj = envs->lj_ceil + 1; - } else { - dli = envs->li_ceil + 1; - dlj = envs->li_ceil + envs->lj_ceil + 1; - } - envs->g_stride_i = nrys_roots; - envs->g_stride_k = nrys_roots * dli; - envs->g_stride_l = nrys_roots * dli * dlk; - envs->g_stride_j = nrys_roots * dli * dlk * dll; - envs->g_size = nrys_roots * dli * dlk * dll * dlj; - - if (kbase) { - envs->g2d_klmax = envs->g_stride_k; - envs->rx_in_rklrx = envs->rk; - envs->rkrl[0] = envs->rk[0] - envs->rl[0]; - envs->rkrl[1] = envs->rk[1] - envs->rl[1]; - envs->rkrl[2] = envs->rk[2] - envs->rl[2]; - } else { - envs->g2d_klmax = envs->g_stride_l; - envs->rx_in_rklrx = envs->rl; - envs->rkrl[0] = envs->rl[0] - envs->rk[0]; - envs->rkrl[1] = envs->rl[1] - envs->rk[1]; - envs->rkrl[2] = envs->rl[2] - envs->rk[2]; - } - - if (ibase) { - envs->g2d_ijmax = envs->g_stride_i; - envs->rx_in_rijrx = envs->ri; - envs->rirj[0] = envs->ri[0] - envs->rj[0]; - envs->rirj[1] = envs->ri[1] - envs->rj[1]; - envs->rirj[2] = envs->ri[2] - envs->rj[2]; - } else { - envs->g2d_ijmax = envs->g_stride_j; - envs->rx_in_rijrx = envs->rj; - envs->rirj[0] = envs->rj[0] - envs->ri[0]; - envs->rirj[1] = envs->rj[1] - envs->ri[1]; - envs->rirj[2] = envs->rj[2] - envs->ri[2]; - } - - - #ifdef __cplusplus - if (rys_order <= 2) { - envs->f_g0_2d4d = (void (*)(...))&CINTg0_2e_2d4d_unrolled; - version_f_g0_2d4d = 0; - if (rys_order != nrys_roots) { - envs->f_g0_2d4d = (void (*)(...))&CINTsrg0_2e_2d4d_unrolled; - version_f_g0_2d4d = 1; - } - } else if (kbase) { - if (ibase) { - envs->f_g0_2d4d = (void (*)(...))&CINTg0_2e_ik2d4d; - version_f_g0_2d4d = 2; - } else { - envs->f_g0_2d4d = (void (*)(...))&CINTg0_2e_kj2d4d; - version_f_g0_2d4d = 3; - } - } else { - if (ibase) { - envs->f_g0_2d4d = (void (*)(...))&CINTg0_2e_il2d4d; - version_f_g0_2d4d = 4; - } else { - envs->f_g0_2d4d = (void (*)(...))&CINTg0_2e_lj2d4d; - version_f_g0_2d4d = 5; - } - } - envs->f_g0_2e = (int (*)(...))&CINTg0_2e; - #else - if (rys_order <= 2) { - envs->f_g0_2d4d = &CINTg0_2e_2d4d_unrolled; - if (rys_order != nrys_roots) { - envs->f_g0_2d4d = &CINTsrg0_2e_2d4d_unrolled; - } - } else if (kbase) { - if (ibase) { - envs->f_g0_2d4d = &CINTg0_2e_ik2d4d; - } else { - envs->f_g0_2d4d = &CINTg0_2e_kj2d4d; - } - } else { - if (ibase) { - envs->f_g0_2d4d = &CINTg0_2e_il2d4d; - } else { - envs->f_g0_2d4d = &CINTg0_2e_lj2d4d; - } - } - envs->f_g0_2e = &CINTg0_2e; - - #endif -} - -void CINTg2e_index_xyz(FINT *idx, const CINTEnvVars *envs) -{ - const FINT i_l = envs->i_l; - const FINT j_l = envs->j_l; - const FINT k_l = envs->k_l; - const FINT l_l = envs->l_l; - const FINT nfi = envs->nfi; - const FINT nfj = envs->nfj; - const FINT nfk = envs->nfk; - const FINT nfl = envs->nfl; - const FINT di = envs->g_stride_i; - const FINT dk = envs->g_stride_k; - const FINT dl = envs->g_stride_l; - const FINT dj = envs->g_stride_j; - FINT i, j, k, l, n; - FINT ofx, ofkx, oflx; - FINT ofy, ofky, ofly; - FINT ofz, ofkz, oflz; - FINT i_nx[CART_MAX], i_ny[CART_MAX], i_nz[CART_MAX]; - FINT j_nx[CART_MAX], j_ny[CART_MAX], j_nz[CART_MAX]; - FINT k_nx[CART_MAX], k_ny[CART_MAX], k_nz[CART_MAX]; - FINT l_nx[CART_MAX], l_ny[CART_MAX], l_nz[CART_MAX]; - - CINTcart_comp(i_nx, i_ny, i_nz, i_l); - CINTcart_comp(j_nx, j_ny, j_nz, j_l); - CINTcart_comp(k_nx, k_ny, k_nz, k_l); - CINTcart_comp(l_nx, l_ny, l_nz, l_l); - - ofx = 0; - ofy = envs->g_size; - ofz = envs->g_size * 2; - n = 0; - for (j = 0; j < nfj; j++) { - for (l = 0; l < nfl; l++) { - oflx = ofx + dj * j_nx[j] + dl * l_nx[l]; - ofly = ofy + dj * j_ny[j] + dl * l_ny[l]; - oflz = ofz + dj * j_nz[j] + dl * l_nz[l]; - for (k = 0; k < nfk; k++) { - ofkx = oflx + dk * k_nx[k]; - ofky = ofly + dk * k_ny[k]; - ofkz = oflz + dk * k_nz[k]; - switch (i_l) { - case 0: - idx[n+0] = ofkx; - idx[n+1] = ofky; - idx[n+2] = ofkz; - n += 3; - break; - case 1: - idx[n+0] = ofkx + di; - idx[n+1] = ofky; - idx[n+2] = ofkz; - idx[n+3] = ofkx; - idx[n+4] = ofky + di; - idx[n+5] = ofkz; - idx[n+6] = ofkx; - idx[n+7] = ofky; - idx[n+8] = ofkz + di; - n += 9; - break; - case 2: - idx[n+0 ] = ofkx + di*2; - idx[n+1 ] = ofky; - idx[n+2 ] = ofkz; - idx[n+3 ] = ofkx + di; - idx[n+4 ] = ofky + di; - idx[n+5 ] = ofkz; - idx[n+6 ] = ofkx + di; - idx[n+7 ] = ofky; - idx[n+8 ] = ofkz + di; - idx[n+9 ] = ofkx; - idx[n+10] = ofky + di*2; - idx[n+11] = ofkz; - idx[n+12] = ofkx; - idx[n+13] = ofky + di; - idx[n+14] = ofkz + di; - idx[n+15] = ofkx; - idx[n+16] = ofky; - idx[n+17] = ofkz + di*2; - n += 18; - break; - default: - for (i = 0; i < nfi; i++) { - idx[n+0] = ofkx + di * i_nx[i]; - idx[n+1] = ofky + di * i_ny[i]; - idx[n+2] = ofkz + di * i_nz[i]; - n += 3; - } - } - } - } - } -} - - -void CINTg0_2e_2d(dtype *g, Rys2eT *bc, CINTEnvVars *envs) -{ - const FINT nroots = envs->nrys_roots; - const FINT nmax = envs->li_ceil + envs->lj_ceil; - const FINT mmax = envs->lk_ceil + envs->ll_ceil; - const FINT dm = envs->g2d_klmax; - const FINT dn = envs->g2d_ijmax; - FINT i, j, m, n, off; - DEF_GXYZ(dtype, g, gx, gy, gz); - dtype *p0x, *p0y, *p0z; - dtype *p1x, *p1y, *p1z; - dtype nb1, mb0; - - for (i = 0; i < nroots; i++) { - gx[i] = 1; - gy[i] = 1; - - } - - dtype s0x, s1x, s2x, t0x, t1x; - dtype s0y, s1y, s2y, t0y, t1y; - dtype s0z, s1z, s2z, t0z, t1z; - dtype c00x, c00y, c00z, c0px, c0py, c0pz, b10, b01, b00; - for (i = 0; i < nroots; i++) { - c00x = bc->c00x[i]; - c00y = bc->c00y[i]; - c00z = bc->c00z[i]; - c0px = bc->c0px[i]; - c0py = bc->c0py[i]; - c0pz = bc->c0pz[i]; - b10 = bc->b10[i]; - b01 = bc->b01[i]; - b00 = bc->b00[i]; - if (nmax > 0) { - - - - s0x = gx[i]; - s0y = gy[i]; - s0z = gz[i]; - s1x = c00x * s0x; - s1y = c00y * s0y; - s1z = c00z * s0z; - gx[i+dn] = s1x; - gy[i+dn] = s1y; - gz[i+dn] = s1z; - for (n = 1; n < nmax; ++n) { - s2x = c00x * s1x + n * b10 * s0x; - s2y = c00y * s1y + n * b10 * s0y; - s2z = c00z * s1z + n * b10 * s0z; - gx[i+(n+1)*dn] = s2x; - gy[i+(n+1)*dn] = s2y; - gz[i+(n+1)*dn] = s2z; - s0x = s1x; - s0y = s1y; - s0z = s1z; - s1x = s2x; - s1y = s2y; - s1z = s2z; - } - } - - if (mmax > 0) { - - - - s0x = gx[i]; - s0y = gy[i]; - s0z = gz[i]; - s1x = c0px * s0x; - s1y = c0py * s0y; - s1z = c0pz * s0z; - gx[i+dm] = s1x; - gy[i+dm] = s1y; - gz[i+dm] = s1z; - for (m = 1; m < mmax; ++m) { - s2x = c0px * s1x + m * b01 * s0x; - s2y = c0py * s1y + m * b01 * s0y; - s2z = c0pz * s1z + m * b01 * s0z; - gx[i+(m+1)*dm] = s2x; - gy[i+(m+1)*dm] = s2y; - gz[i+(m+1)*dm] = s2z; - s0x = s1x; - s0y = s1y; - s0z = s1z; - s1x = s2x; - s1y = s2y; - s1z = s2z; - } - - if (nmax > 0) { - - - - - s0x = gx[i+dn]; - s0y = gy[i+dn]; - s0z = gz[i+dn]; - s1x = c0px * s0x + b00 * gx[i]; - s1y = c0py * s0y + b00 * gy[i]; - s1z = c0pz * s0z + b00 * gz[i]; - gx[i+dn+dm] = s1x; - gy[i+dn+dm] = s1y; - gz[i+dn+dm] = s1z; - for (m = 1; m < mmax; ++m) { - s2x = c0px*s1x + m*b01*s0x + b00*gx[i+m*dm]; - s2y = c0py*s1y + m*b01*s0y + b00*gy[i+m*dm]; - s2z = c0pz*s1z + m*b01*s0z + b00*gz[i+m*dm]; - gx[i+dn+(m+1)*dm] = s2x; - gy[i+dn+(m+1)*dm] = s2y; - gz[i+dn+(m+1)*dm] = s2z; - s0x = s1x; - s0y = s1y; - s0z = s1z; - s1x = s2x; - s1y = s2y; - s1z = s2z; - } - } - } - - - - - for (m = 1; m <= mmax; ++m) { - off = m * dm; - j = off + i; - s0x = gx[j]; - s0y = gy[j]; - s0z = gz[j]; - s1x = gx[j + dn]; - s1y = gy[j + dn]; - s1z = gz[j + dn]; - for (n = 1; n < nmax; ++n) { - s2x = c00x*s1x + n*b10*s0x + m*b00*gx[j+n*dn-dm]; - s2y = c00y*s1y + n*b10*s0y + m*b00*gy[j+n*dn-dm]; - s2z = c00z*s1z + n*b10*s0z + m*b00*gz[j+n*dn-dm]; - gx[j+(n+1)*dn] = s2x; - gy[j+(n+1)*dn] = s2y; - gz[j+(n+1)*dn] = s2z; - s0x = s1x; - s0y = s1y; - s0z = s1z; - s1x = s2x; - s1y = s2y; - s1z = s2z; - } - } - } -} - - - - -void CINTg0_lj2d_4d(dtype * g, CINTEnvVars *envs) -{ - FINT li = envs->li_ceil; - FINT lk = envs->lk_ceil; - if (li == 0 && lk == 0) { - return; - } - FINT nmax = envs->li_ceil + envs->lj_ceil; - FINT mmax = envs->lk_ceil + envs->ll_ceil; - - FINT lj = envs->lj_ceil; - FINT nroots = envs->nrys_roots; - FINT i, j, k, l, ptr, n; - FINT di = envs->g_stride_i; - FINT dk = envs->g_stride_k; - FINT dl = envs->g_stride_l; - FINT dj = envs->g_stride_j; - dtype *rirj = envs->rirj; - dtype *rkrl = envs->rkrl; - DEF_GXYZ(dtype, g, gx, gy, gz); - dtype *p1x, *p1y, *p1z, *p2x, *p2y, *p2z; - dtype rx, ry, rz; - - - rx = rirj[0]; - ry = rirj[1]; - rz = rirj[2]; - p1x = gx - di; - p1y = gy - di; - p1z = gz - di; - p2x = gx - di + dj; - p2y = gy - di + dj; - p2z = gz - di + dj; - for (i = 1; i <= li; i++) { - for (j = 0; j <= nmax-i; j++) { - for (l = 0; l <= mmax; l++) { - ptr = j*dj + l*dl + i*di; - for (n = ptr; n < ptr+nroots; n++) { - gx[n] = rx * p1x[n] + p2x[n]; - gy[n] = ry * p1y[n] + p2y[n]; - gz[n] = rz * p1z[n] + p2z[n]; - } - } } } - - - rx = rkrl[0]; - ry = rkrl[1]; - rz = rkrl[2]; - p1x = gx - dk; - p1y = gy - dk; - p1z = gz - dk; - p2x = gx - dk + dl; - p2y = gy - dk + dl; - p2z = gz - dk + dl; - for (j = 0; j <= lj; j++) { - for (k = 1; k <= lk; k++) { - for (l = 0; l <= mmax-k; l++) { - ptr = j*dj + l*dl + k*dk; - for (n = ptr; n < ptr+dk; n++) { - gx[n] = rx * p1x[n] + p2x[n]; - gy[n] = ry * p1y[n] + p2y[n]; - gz[n] = rz * p1z[n] + p2z[n]; - } - } } } -} - - -void CINTg0_kj2d_4d(dtype *g, CINTEnvVars *envs) -{ - FINT li = envs->li_ceil; - FINT ll = envs->ll_ceil; - if (li == 0 && ll == 0) { - return; - } - FINT nmax = envs->li_ceil + envs->lj_ceil; - FINT mmax = envs->lk_ceil + envs->ll_ceil; - - FINT lj = envs->lj_ceil; - FINT nroots = envs->nrys_roots; - FINT i, j, k, l, ptr, n; - FINT di = envs->g_stride_i; - FINT dk = envs->g_stride_k; - FINT dl = envs->g_stride_l; - FINT dj = envs->g_stride_j; - dtype *rirj = envs->rirj; - dtype *rkrl = envs->rkrl; - DEF_GXYZ(dtype, g, gx, gy, gz); - dtype *p1x, *p1y, *p1z, *p2x, *p2y, *p2z; - dtype rx, ry, rz; - - - rx = rirj[0]; - ry = rirj[1]; - rz = rirj[2]; - p1x = gx - di; - p1y = gy - di; - p1z = gz - di; - p2x = gx - di + dj; - p2y = gy - di + dj; - p2z = gz - di + dj; - for (i = 1; i <= li; i++) { - for (j = 0; j <= nmax-i; j++) { - for (k = 0; k <= mmax; k++) { - ptr = j*dj + k*dk + i*di; - for (n = ptr; n < ptr+nroots; n++) { - gx[n] = rx * p1x[n] + p2x[n]; - gy[n] = ry * p1y[n] + p2y[n]; - gz[n] = rz * p1z[n] + p2z[n]; - } - } } } - - - rx = rkrl[0]; - ry = rkrl[1]; - rz = rkrl[2]; - p1x = gx - dl; - p1y = gy - dl; - p1z = gz - dl; - p2x = gx - dl + dk; - p2y = gy - dl + dk; - p2z = gz - dl + dk; - for (j = 0; j <= lj; j++) { - for (l = 1; l <= ll; l++) { - for (k = 0; k <= mmax-l; k++) { - ptr = j*dj + l*dl + k*dk; - for (n = ptr; n < ptr+dk; n++) { - gx[n] = rx * p1x[n] + p2x[n]; - gy[n] = ry * p1y[n] + p2y[n]; - gz[n] = rz * p1z[n] + p2z[n]; - } - } } } -} - - -void CINTg0_il2d_4d(dtype *g, CINTEnvVars *envs) -{ - FINT lk = envs->lk_ceil; - FINT lj = envs->lj_ceil; - if (lj == 0 && lk == 0) { - return; - } - FINT nmax = envs->li_ceil + envs->lj_ceil; - FINT mmax = envs->lk_ceil + envs->ll_ceil; - - FINT ll = envs->ll_ceil; - FINT nroots = envs->nrys_roots; - FINT i, j, k, l, ptr, n; - FINT di = envs->g_stride_i; - FINT dk = envs->g_stride_k; - FINT dl = envs->g_stride_l; - FINT dj = envs->g_stride_j; - dtype *rirj = envs->rirj; - dtype *rkrl = envs->rkrl; - DEF_GXYZ(dtype, g, gx, gy, gz); - dtype *p1x, *p1y, *p1z, *p2x, *p2y, *p2z; - dtype rx, ry, rz; - - - rx = rkrl[0]; - ry = rkrl[1]; - rz = rkrl[2]; - p1x = gx - dk; - p1y = gy - dk; - p1z = gz - dk; - p2x = gx - dk + dl; - p2y = gy - dk + dl; - p2z = gz - dk + dl; - for (k = 1; k <= lk; k++) { - for (l = 0; l <= mmax-k; l++) { - for (i = 0; i <= nmax; i++) { - ptr = l*dl + k*dk + i*di; - for (n = ptr; n < ptr+nroots; n++) { - gx[n] = rx * p1x[n] + p2x[n]; - gy[n] = ry * p1y[n] + p2y[n]; - gz[n] = rz * p1z[n] + p2z[n]; - } - } } } - - - rx = rirj[0]; - ry = rirj[1]; - rz = rirj[2]; - p1x = gx - dj; - p1y = gy - dj; - p1z = gz - dj; - p2x = gx - dj + di; - p2y = gy - dj + di; - p2z = gz - dj + di; - for (j = 1; j <= lj; j++) { - for (l = 0; l <= ll; l++) { - for (k = 0; k <= lk; k++) { - ptr = j*dj + l*dl + k*dk; - for (n = ptr; n < ptr+dk-di*j; n++) { - gx[n] = rx * p1x[n] + p2x[n]; - gy[n] = ry * p1y[n] + p2y[n]; - gz[n] = rz * p1z[n] + p2z[n]; - } - } } } -} - - -void CINTg0_ik2d_4d(dtype *g, CINTEnvVars *envs) -{ - FINT lj = envs->lj_ceil; - FINT ll = envs->ll_ceil; - if (lj == 0 && ll == 0) { - return; - } - FINT nmax = envs->li_ceil + envs->lj_ceil; - FINT mmax = envs->lk_ceil + envs->ll_ceil; - - FINT lk = envs->lk_ceil; - FINT nroots = envs->nrys_roots; - FINT i, j, k, l, ptr, n; - FINT di = envs->g_stride_i; - FINT dk = envs->g_stride_k; - FINT dl = envs->g_stride_l; - FINT dj = envs->g_stride_j; - dtype *rirj = envs->rirj; - dtype *rkrl = envs->rkrl; - DEF_GXYZ(dtype, g, gx, gy, gz); - dtype *p1x, *p1y, *p1z, *p2x, *p2y, *p2z; - dtype rx, ry, rz; - - - rx = rkrl[0]; - ry = rkrl[1]; - rz = rkrl[2]; - p1x = gx - dl; - p1y = gy - dl; - p1z = gz - dl; - p2x = gx - dl + dk; - p2y = gy - dl + dk; - p2z = gz - dl + dk; - for (l = 1; l <= ll; l++) { - - - for (k = 0; k <= mmax-l; k++) { - for (i = 0; i <= nmax; i++) { - ptr = l*dl + k*dk + i*di; - for (n = ptr; n < ptr+nroots; n++) { - gx[n] = rx * p1x[n] + p2x[n]; - gy[n] = ry * p1y[n] + p2y[n]; - gz[n] = rz * p1z[n] + p2z[n]; - } - } } - } - - - rx = rirj[0]; - ry = rirj[1]; - rz = rirj[2]; - p1x = gx - dj; - p1y = gy - dj; - p1z = gz - dj; - p2x = gx - dj + di; - p2y = gy - dj + di; - p2z = gz - dj + di; - for (j = 1; j <= lj; j++) { - for (l = 0; l <= ll; l++) { - for (k = 0; k <= lk; k++) { - ptr = j*dj + l*dl + k*dk; - for (n = ptr; n < ptr+dk-di*j; n++) { - gx[n] = rx * p1x[n] + p2x[n]; - gy[n] = ry * p1y[n] + p2y[n]; - gz[n] = rz * p1z[n] + p2z[n]; - } - } } } -} - - -static inline void _g0_2d4d_0000(dtype *g, Rys2eT *bc, CINTEnvVars *envs) -{ - g[0] = 1; - g[1] = 1; - -} - - -static inline void _g0_2d4d_0001(dtype *g, Rys2eT *bc, CINTEnvVars *envs) -{ - dtype *cpx = bc->c0px; - dtype *cpy = bc->c0py; - dtype *cpz = bc->c0pz; - g[0] = 1; - g[1] = cpx[0]; - g[2] = 1; - g[3] = cpy[0]; - - g[5] = cpz[0] * g[4]; -} - - -static inline void _g0_2d4d_0002(dtype *g, Rys2eT *bc, CINTEnvVars *envs) -{ - dtype *cpx = bc->c0px; - dtype *cpy = bc->c0py; - dtype *cpz = bc->c0pz; - dtype *b01 = bc->b01; - g[0] = 1; - g[1] = 1; - g[2] = cpx[0]; - g[3] = cpx[1]; - g[4] = cpx[0] * cpx[0] + b01[0]; - g[5] = cpx[1] * cpx[1] + b01[1]; - g[6] = 1; - g[7] = 1; - g[8] = cpy[0]; - g[9] = cpy[1]; - g[10] = cpy[0] * cpy[0] + b01[0]; - g[11] = cpy[1] * cpy[1] + b01[1]; - - - g[14] = cpz[0] * g[12]; - g[15] = cpz[1] * g[13]; - g[16] = cpz[0] * g[14] + b01[0] * g[12]; - g[17] = cpz[1] * g[15] + b01[1] * g[13]; -} - - -static inline void _g0_2d4d_0003(dtype *g, Rys2eT *bc, CINTEnvVars *envs) -{ - dtype *cpx = bc->c0px; - dtype *cpy = bc->c0py; - dtype *cpz = bc->c0pz; - dtype *b01 = bc->b01; - g[0] = 1; - g[1] = 1; - g[2] = cpx[0]; - g[3] = cpx[1]; - g[4] = cpx[0] * cpx[0] + b01[0]; - g[5] = cpx[1] * cpx[1] + b01[1]; - g[6] = cpx[0] * (g[4] + 2 * b01[0]); - g[7] = cpx[1] * (g[5] + 2 * b01[1]); - g[8] = 1; - g[9] = 1; - g[10] = cpy[0]; - g[11] = cpy[1]; - g[12] = cpy[0] * cpy[0] + b01[0]; - g[13] = cpy[1] * cpy[1] + b01[1]; - g[14] = cpy[0] * (g[12] + 2 * b01[0]); - g[15] = cpy[1] * (g[13] + 2 * b01[1]); - - - g[18] = cpz[0] * g[16]; - g[19] = cpz[1] * g[17]; - g[20] = cpz[0] * g[18] + b01[0] * g[16]; - g[21] = cpz[1] * g[19] + b01[1] * g[17]; - g[22] = cpz[0] * g[20] + 2 * b01[0] * g[18]; - g[23] = cpz[1] * g[21] + 2 * b01[1] * g[19]; -} - - -static inline void _g0_2d4d_0010(dtype *g, Rys2eT *bc, CINTEnvVars *envs) -{ - dtype *cpx = bc->c0px; - dtype *cpy = bc->c0py; - dtype *cpz = bc->c0pz; - g[0] = 1; - g[1] = cpx[0]; - g[2] = 1; - g[3] = cpy[0]; - - g[5] = cpz[0] * g[4]; -} - - -static inline void _g0_2d4d_0011(dtype *g, Rys2eT *bc, CINTEnvVars *envs) -{ - dtype *cpx = bc->c0px; - dtype *cpy = bc->c0py; - dtype *cpz = bc->c0pz; - dtype *b01 = bc->b01; - dtype xkxl = envs->rkrl[0]; - dtype ykyl = envs->rkrl[1]; - dtype zkzl = envs->rkrl[2]; - g[0] = 1; - g[1] = 1; - g[4] = cpx[0]; - g[5] = cpx[1]; - g[6] = cpx[0] * (xkxl + cpx[0]) + b01[0]; - g[7] = cpx[1] * (xkxl + cpx[1]) + b01[1]; - g[2] = xkxl + cpx[0]; - g[3] = xkxl + cpx[1]; - g[12] = 1; - g[13] = 1; - g[16] = cpy[0]; - g[17] = cpy[1]; - g[18] = cpy[0] * (ykyl + cpy[0]) + b01[0]; - g[19] = cpy[1] * (ykyl + cpy[1]) + b01[1]; - g[14] = ykyl + cpy[0]; - g[15] = ykyl + cpy[1]; - - - g[28] = cpz[0] * g[24]; - g[29] = cpz[1] * g[25]; - g[30] = g[28] * (zkzl + cpz[0]) + b01[0] * g[24]; - g[31] = g[29] * (zkzl + cpz[1]) + b01[1] * g[25]; - g[26] = g[24] * (zkzl + cpz[0]); - g[27] = g[25] * (zkzl + cpz[1]); -} - -static inline void _g0_2d4d_0012(dtype *g, Rys2eT *bc, CINTEnvVars *envs) -{ - dtype *cpx = bc->c0px; - dtype *cpy = bc->c0py; - dtype *cpz = bc->c0pz; - dtype *b01 = bc->b01; - dtype xkxl = envs->rkrl[0]; - dtype ykyl = envs->rkrl[1]; - dtype zkzl = envs->rkrl[2]; - g[0] = 1; - g[1] = 1; - g[4] = cpx[0]; - g[5] = cpx[1]; - g[8] = cpx[0] * cpx[0] + b01[0]; - g[9] = cpx[1] * cpx[1] + b01[1]; - g[10] = g[8] * (xkxl + cpx[0]) + cpx[0] * 2 * b01[0]; - g[11] = g[9] * (xkxl + cpx[1]) + cpx[1] * 2 * b01[1]; - g[6] = cpx[0] * (xkxl + cpx[0]) + b01[0]; - g[7] = cpx[1] * (xkxl + cpx[1]) + b01[1]; - g[2] = xkxl + cpx[0]; - g[3] = xkxl + cpx[1]; - g[16] = 1; - g[17] = 1; - g[20] = cpy[0]; - g[21] = cpy[1]; - g[24] = cpy[0] * cpy[0] + b01[0]; - g[25] = cpy[1] * cpy[1] + b01[1]; - g[26] = g[24] * (ykyl + cpy[0]) + cpy[0] * 2 * b01[0]; - g[27] = g[25] * (ykyl + cpy[1]) + cpy[1] * 2 * b01[1]; - g[22] = cpy[0] * (ykyl + cpy[0]) + b01[0]; - g[23] = cpy[1] * (ykyl + cpy[1]) + b01[1]; - g[18] = ykyl + cpy[0]; - g[19] = ykyl + cpy[1]; - - - g[36] = cpz[0] * g[32]; - g[37] = cpz[1] * g[33]; - g[40] = cpz[0] * g[36] + b01[0] * g[32]; - g[41] = cpz[1] * g[37] + b01[1] * g[33]; - g[42] = g[40] * (zkzl + cpz[0]) + 2 * b01[0] * g[36]; - g[43] = g[41] * (zkzl + cpz[1]) + 2 * b01[1] * g[37]; - g[38] = g[36] * (zkzl + cpz[0]) + b01[0] * g[32]; - g[39] = g[37] * (zkzl + cpz[1]) + b01[1] * g[33]; - g[34] = g[32] * (zkzl + cpz[0]); - g[35] = g[33] * (zkzl + cpz[1]); -} - -static inline void _g0_2d4d_0020(dtype *g, Rys2eT *bc, CINTEnvVars *envs) -{ - dtype *cpx = bc->c0px; - dtype *cpy = bc->c0py; - dtype *cpz = bc->c0pz; - dtype *b01 = bc->b01; - g[0] = 1; - g[1] = 1; - g[2] = cpx[0]; - g[3] = cpx[1]; - g[4] = cpx[0] * cpx[0] + b01[0]; - g[5] = cpx[1] * cpx[1] + b01[1]; - g[6] = 1; - g[7] = 1; - g[8] = cpy[0]; - g[9] = cpy[1]; - g[10] = cpy[0] * cpy[0] + b01[0]; - g[11] = cpy[1] * cpy[1] + b01[1]; - - - g[14] = cpz[0] * g[12]; - g[15] = cpz[1] * g[13]; - g[16] = cpz[0] * g[14] + b01[0] * g[12]; - g[17] = cpz[1] * g[15] + b01[1] * g[13]; -} - -static inline void _g0_2d4d_0021(dtype *g, Rys2eT *bc, CINTEnvVars *envs) -{ - dtype *cpx = bc->c0px; - dtype *cpy = bc->c0py; - dtype *cpz = bc->c0pz; - dtype *b01 = bc->b01; - dtype xkxl = envs->rkrl[0]; - dtype ykyl = envs->rkrl[1]; - dtype zkzl = envs->rkrl[2]; - g[0] = 1; - g[1] = 1; - g[2] = cpx[0]; - g[3] = cpx[1]; - g[4] = cpx[0] * cpx[0] + b01[0]; - g[5] = cpx[1] * cpx[1] + b01[1]; - g[8] = xkxl + cpx[0]; - g[9] = xkxl + cpx[1]; - g[10] = cpx[0] * (xkxl + cpx[0]) + b01[0]; - g[11] = cpx[1] * (xkxl + cpx[1]) + b01[1]; - g[12] = g[4] * (xkxl + cpx[0]) + cpx[0] * 2 * b01[0]; - g[13] = g[5] * (xkxl + cpx[1]) + cpx[1] * 2 * b01[1]; - g[16] = 1; - g[17] = 1; - g[18] = cpy[0]; - g[19] = cpy[1]; - g[20] = cpy[0] * cpy[0] + b01[0]; - g[21] = cpy[1] * cpy[1] + b01[1]; - g[24] = ykyl + cpy[0]; - g[25] = ykyl + cpy[1]; - g[26] = cpy[0] * (ykyl + cpy[0]) + b01[0]; - g[27] = cpy[1] * (ykyl + cpy[1]) + b01[1]; - g[28] = g[20] * (ykyl + cpy[0]) + cpy[0] * 2 * b01[0]; - g[29] = g[21] * (ykyl + cpy[1]) + cpy[1] * 2 * b01[1]; - - - g[34] = cpz[0] * g[32]; - g[35] = cpz[1] * g[33]; - g[36] = cpz[0] * g[34] + b01[0] * g[32]; - g[37] = cpz[1] * g[35] + b01[1] * g[33]; - g[40] = g[32] * (zkzl + cpz[0]); - g[41] = g[33] * (zkzl + cpz[1]); - g[42] = g[34] * (zkzl + cpz[0]) + b01[0] * g[32]; - g[43] = g[35] * (zkzl + cpz[1]) + b01[1] * g[33]; - g[44] = g[36] * (zkzl + cpz[0]) + 2 * b01[0] * g[34]; - g[45] = g[37] * (zkzl + cpz[1]) + 2 * b01[1] * g[35]; -} - -static inline void _g0_2d4d_0030(dtype *g, Rys2eT *bc, CINTEnvVars *envs) -{ - dtype *cpx = bc->c0px; - dtype *cpy = bc->c0py; - dtype *cpz = bc->c0pz; - dtype *b01 = bc->b01; - g[0] = 1; - g[1] = 1; - g[2] = cpx[0]; - g[3] = cpx[1]; - g[4] = cpx[0] * cpx[0] + b01[0]; - g[5] = cpx[1] * cpx[1] + b01[1]; - g[6] = cpx[0] * (g[4] + 2 * b01[0]); - g[7] = cpx[1] * (g[5] + 2 * b01[1]); - g[8] = 1; - g[9] = 1; - g[10] = cpy[0]; - g[11] = cpy[1]; - g[12] = cpy[0] * cpy[0] + b01[0]; - g[13] = cpy[1] * cpy[1] + b01[1]; - g[14] = cpy[0] * (g[12] + 2 * b01[0]); - g[15] = cpy[1] * (g[13] + 2 * b01[1]); - - - g[18] = cpz[0] * g[16]; - g[19] = cpz[1] * g[17]; - g[20] = cpz[0] * g[18] + b01[0] * g[16]; - g[21] = cpz[1] * g[19] + b01[1] * g[17]; - g[22] = cpz[0] * g[20] + 2 * b01[0] * g[18]; - g[23] = cpz[1] * g[21] + 2 * b01[1] * g[19]; -} - -static inline void _g0_2d4d_0100(dtype *g, Rys2eT *bc, CINTEnvVars *envs) -{ - dtype *c0x = bc->c00x; - dtype *c0y = bc->c00y; - dtype *c0z = bc->c00z; - g[0] = 1; - g[1] = c0x[0]; - g[2] = 1; - g[3] = c0y[0]; - - g[5] = c0z[0] * g[4]; -} - -static inline void _g0_2d4d_0101(dtype *g, Rys2eT *bc, CINTEnvVars *envs) -{ - dtype *c0x = bc->c00x; - dtype *c0y = bc->c00y; - dtype *c0z = bc->c00z; - dtype *cpx = bc->c0px; - dtype *cpy = bc->c0py; - dtype *cpz = bc->c0pz; - dtype *b00 = bc->b00; - g[0] = 1; - g[1] = 1; - g[2] = cpx[0]; - g[3] = cpx[1]; - g[4] = c0x[0]; - g[5] = c0x[1]; - g[6] = cpx[0] * c0x[0] + b00[0]; - g[7] = cpx[1] * c0x[1] + b00[1]; - g[8] = 1; - g[9] = 1; - g[10] = cpy[0]; - g[11] = cpy[1]; - g[12] = c0y[0]; - g[13] = c0y[1]; - g[14] = cpy[0] * c0y[0] + b00[0]; - g[15] = cpy[1] * c0y[1] + b00[1]; - - - g[18] = cpz[0] * g[16]; - g[19] = cpz[1] * g[17]; - g[20] = c0z[0] * g[16]; - g[21] = c0z[1] * g[17]; - g[22] = cpz[0] * g[20] + b00[0] * g[16]; - g[23] = cpz[1] * g[21] + b00[1] * g[17]; -} - -static inline void _g0_2d4d_0102(dtype *g, Rys2eT *bc, CINTEnvVars *envs) -{ - dtype *c0x = bc->c00x; - dtype *c0y = bc->c00y; - dtype *c0z = bc->c00z; - dtype *cpx = bc->c0px; - dtype *cpy = bc->c0py; - dtype *cpz = bc->c0pz; - dtype *b00 = bc->b00; - dtype *b01 = bc->b01; - g[0] = 1; - g[1] = 1; - g[2] = cpx[0]; - g[3] = cpx[1]; - g[6] = c0x[0]; - g[7] = c0x[1]; - g[4] = cpx[0] * cpx[0] + b01[0]; - g[5] = cpx[1] * cpx[1] + b01[1]; - g[8] = cpx[0] * c0x[0] + b00[0]; - g[9] = cpx[1] * c0x[1] + b00[1]; - g[10] = cpx[0] * (g[8] + b00[0]) + b01[0] * c0x[0]; - g[11] = cpx[1] * (g[9] + b00[1]) + b01[1] * c0x[1]; - g[12] = 1; - g[13] = 1; - g[14] = cpy[0]; - g[15] = cpy[1]; - g[18] = c0y[0]; - g[19] = c0y[1]; - g[16] = cpy[0] * cpy[0] + b01[0]; - g[17] = cpy[1] * cpy[1] + b01[1]; - g[20] = cpy[0] * c0y[0] + b00[0]; - g[21] = cpy[1] * c0y[1] + b00[1]; - g[22] = cpy[0] * (g[20] + b00[0]) + b01[0] * c0y[0]; - g[23] = cpy[1] * (g[21] + b00[1]) + b01[1] * c0y[1]; - - - g[26] = cpz[0] * g[24]; - g[27] = cpz[1] * g[25]; - g[30] = c0z[0] * g[24]; - g[31] = c0z[1] * g[25]; - g[28] = cpz[0] * g[26] + b01[0] * g[24]; - g[29] = cpz[1] * g[27] + b01[1] * g[25]; - g[32] = cpz[0] * g[30] + b00[0] * g[24]; - g[33] = cpz[1] * g[31] + b00[1] * g[25]; - g[34] = cpz[0] * g[32] + b01[0] * g[30] + b00[0] * g[26]; - g[35] = cpz[1] * g[33] + b01[1] * g[31] + b00[1] * g[27]; -} - -static inline void _g0_2d4d_0110(dtype *g, Rys2eT *bc, CINTEnvVars *envs) -{ - dtype *c0x = bc->c00x; - dtype *c0y = bc->c00y; - dtype *c0z = bc->c00z; - dtype *cpx = bc->c0px; - dtype *cpy = bc->c0py; - dtype *cpz = bc->c0pz; - dtype *b00 = bc->b00; - g[0] = 1; - g[1] = 1; - g[2] = cpx[0]; - g[3] = cpx[1]; - g[4] = c0x[0]; - g[5] = c0x[1]; - g[6] = cpx[0] * c0x[0] + b00[0]; - g[7] = cpx[1] * c0x[1] + b00[1]; - g[8] = 1; - g[9] = 1; - g[10] = cpy[0]; - g[11] = cpy[1]; - g[12] = c0y[0]; - g[13] = c0y[1]; - g[14] = cpy[0] * c0y[0] + b00[0]; - g[15] = cpy[1] * c0y[1] + b00[1]; - - - g[18] = cpz[0] * g[16]; - g[19] = cpz[1] * g[17]; - g[20] = c0z[0] * g[16]; - g[21] = c0z[1] * g[17]; - g[22] = cpz[0] * g[20] + b00[0] * g[16]; - g[23] = cpz[1] * g[21] + b00[1] * g[17]; -} - -static inline void _g0_2d4d_0111(dtype *g, Rys2eT *bc, CINTEnvVars *envs) -{ - dtype *c0x = bc->c00x; - dtype *c0y = bc->c00y; - dtype *c0z = bc->c00z; - dtype *cpx = bc->c0px; - dtype *cpy = bc->c0py; - dtype *cpz = bc->c0pz; - dtype *b00 = bc->b00; - dtype *b01 = bc->b01; - dtype xkxl = envs->rkrl[0]; - dtype ykyl = envs->rkrl[1]; - dtype zkzl = envs->rkrl[2]; - g[0] = 1; - g[1] = 1; - g[12] = c0x[0]; - g[13] = c0x[1]; - g[4] = cpx[0]; - g[5] = cpx[1]; - g[16] = cpx[0] * c0x[0] + b00[0]; - g[17] = cpx[1] * c0x[1] + b00[1]; - g[6] = cpx[0] * (xkxl + cpx[0]) + b01[0]; - g[7] = cpx[1] * (xkxl + cpx[1]) + b01[1]; - g[18] = g[16] * (xkxl + cpx[0]) + cpx[0] * b00[0] + b01[0] * c0x[0]; - g[19] = g[17] * (xkxl + cpx[1]) + cpx[1] * b00[1] + b01[1] * c0x[1]; - g[2] = xkxl + cpx[0]; - g[3] = xkxl + cpx[1]; - g[14] = c0x[0] * (xkxl + cpx[0]) + b00[0]; - g[15] = c0x[1] * (xkxl + cpx[1]) + b00[1]; - g[24] = 1; - g[25] = 1; - g[36] = c0y[0]; - g[37] = c0y[1]; - g[28] = cpy[0]; - g[29] = cpy[1]; - g[40] = cpy[0] * c0y[0] + b00[0]; - g[41] = cpy[1] * c0y[1] + b00[1]; - g[30] = cpy[0] * (ykyl + cpy[0]) + b01[0]; - g[31] = cpy[1] * (ykyl + cpy[1]) + b01[1]; - g[42] = g[40] * (ykyl + cpy[0]) + cpy[0] * b00[0] + b01[0] * c0y[0]; - g[43] = g[41] * (ykyl + cpy[1]) + cpy[1] * b00[1] + b01[1] * c0y[1]; - g[26] = ykyl + cpy[0]; - g[27] = ykyl + cpy[1]; - g[38] = c0y[0] * (ykyl + cpy[0]) + b00[0]; - g[39] = c0y[1] * (ykyl + cpy[1]) + b00[1]; - - - g[60] = c0z[0] * g[48]; - g[61] = c0z[1] * g[49]; - g[52] = cpz[0] * g[48]; - g[53] = cpz[1] * g[49]; - g[64] = cpz[0] * g[60] + b00[0] * g[48]; - g[65] = cpz[1] * g[61] + b00[1] * g[49]; - g[54] = g[52] * (zkzl + cpz[0]) + b01[0] * g[48]; - g[55] = g[53] * (zkzl + cpz[1]) + b01[1] * g[49]; - g[66] = g[64] * (zkzl + cpz[0]) + b01[0] * g[60] + b00[0] * g[52]; - g[67] = g[65] * (zkzl + cpz[1]) + b01[1] * g[61] + b00[1] * g[53]; - g[50] = g[48] * (zkzl + cpz[0]); - g[51] = g[49] * (zkzl + cpz[1]); - g[62] = g[60] * (zkzl + cpz[0]) + b00[0] * g[48]; - g[63] = g[61] * (zkzl + cpz[1]) + b00[1] * g[49]; -} - -static inline void _g0_2d4d_0120(dtype *g, Rys2eT *bc, CINTEnvVars *envs) -{ - dtype *c0x = bc->c00x; - dtype *c0y = bc->c00y; - dtype *c0z = bc->c00z; - dtype *cpx = bc->c0px; - dtype *cpy = bc->c0py; - dtype *cpz = bc->c0pz; - dtype *b00 = bc->b00; - dtype *b01 = bc->b01; - g[0] = 1; - g[1] = 1; - g[2] = cpx[0]; - g[3] = cpx[1]; - g[6] = c0x[0]; - g[7] = c0x[1]; - g[4] = cpx[0] * cpx[0] + b01[0]; - g[5] = cpx[1] * cpx[1] + b01[1]; - g[8] = cpx[0] * c0x[0] + b00[0]; - g[9] = cpx[1] * c0x[1] + b00[1]; - g[10] = cpx[0] * (g[8] + b00[0]) + b01[0] * c0x[0]; - g[11] = cpx[1] * (g[9] + b00[1]) + b01[1] * c0x[1]; - g[12] = 1; - g[13] = 1; - g[14] = cpy[0]; - g[15] = cpy[1]; - g[18] = c0y[0]; - g[19] = c0y[1]; - g[16] = cpy[0] * cpy[0] + b01[0]; - g[17] = cpy[1] * cpy[1] + b01[1]; - g[20] = cpy[0] * c0y[0] + b00[0]; - g[21] = cpy[1] * c0y[1] + b00[1]; - g[22] = cpy[0] * (g[20] + b00[0]) + b01[0] * c0y[0]; - g[23] = cpy[1] * (g[21] + b00[1]) + b01[1] * c0y[1]; - - - g[26] = cpz[0] * g[24]; - g[27] = cpz[1] * g[25]; - g[30] = c0z[0] * g[24]; - g[31] = c0z[1] * g[25]; - g[28] = cpz[0] * g[26] + b01[0] * g[24]; - g[29] = cpz[1] * g[27] + b01[1] * g[25]; - g[32] = cpz[0] * g[30] + b00[0] * g[24]; - g[33] = cpz[1] * g[31] + b00[1] * g[25]; - g[34] = cpz[0] * g[32] + b01[0] * g[30] + b00[0] * g[26]; - g[35] = cpz[1] * g[33] + b01[1] * g[31] + b00[1] * g[27]; -} - -static inline void _g0_2d4d_0200(dtype *g, Rys2eT *bc, CINTEnvVars *envs) -{ - dtype *c0x = bc->c00x; - dtype *c0y = bc->c00y; - dtype *c0z = bc->c00z; - dtype *b10 = bc->b10; - g[0] = 1; - g[1] = 1; - g[2] = c0x[0]; - g[3] = c0x[1]; - g[4] = c0x[0] * c0x[0] + b10[0]; - g[5] = c0x[1] * c0x[1] + b10[1]; - g[6] = 1; - g[7] = 1; - g[8] = c0y[0]; - g[9] = c0y[1]; - g[10] = c0y[0] * c0y[0] + b10[0]; - g[11] = c0y[1] * c0y[1] + b10[1]; - - - g[14] = c0z[0] * g[12]; - g[15] = c0z[1] * g[13]; - g[16] = c0z[0] * g[14] + b10[0] * g[12]; - g[17] = c0z[1] * g[15] + b10[1] * g[13]; -} - -static inline void _g0_2d4d_0201(dtype *g, Rys2eT *bc, CINTEnvVars *envs) -{ - dtype *c0x = bc->c00x; - dtype *c0y = bc->c00y; - dtype *c0z = bc->c00z; - dtype *cpx = bc->c0px; - dtype *cpy = bc->c0py; - dtype *cpz = bc->c0pz; - dtype *b00 = bc->b00; - dtype *b10 = bc->b10; - g[0] = 1; - g[1] = 1; - g[4] = c0x[0]; - g[5] = c0x[1]; - g[8] = c0x[0] * c0x[0] + b10[0]; - g[9] = c0x[1] * c0x[1] + b10[1]; - g[2] = cpx[0]; - g[3] = cpx[1]; - g[6] = cpx[0] * c0x[0] + b00[0]; - g[7] = cpx[1] * c0x[1] + b00[1]; - g[10] = c0x[0] * (g[6] + b00[0]) + b10[0] * cpx[0]; - g[11] = c0x[1] * (g[7] + b00[1]) + b10[1] * cpx[1]; - g[12] = 1; - g[13] = 1; - g[16] = c0y[0]; - g[17] = c0y[1]; - g[20] = c0y[0] * c0y[0] + b10[0]; - g[21] = c0y[1] * c0y[1] + b10[1]; - g[14] = cpy[0]; - g[15] = cpy[1]; - g[18] = cpy[0] * c0y[0] + b00[0]; - g[19] = cpy[1] * c0y[1] + b00[1]; - g[22] = c0y[0] * (g[18] + b00[0]) + b10[0] * cpy[0]; - g[23] = c0y[1] * (g[19] + b00[1]) + b10[1] * cpy[1]; - - - g[28] = c0z[0] * g[24]; - g[29] = c0z[1] * g[25]; - g[32] = c0z[0] * g[28] + b10[0] * g[24]; - g[33] = c0z[1] * g[29] + b10[1] * g[25]; - g[26] = cpz[0] * g[24]; - g[27] = cpz[1] * g[25]; - g[30] = cpz[0] * g[28] + b00[0] * g[24]; - g[31] = cpz[1] * g[29] + b00[1] * g[25]; - g[34] = c0z[0] * g[30] + b10[0] * g[26] + b00[0] * g[28]; - g[35] = c0z[1] * g[31] + b10[1] * g[27] + b00[1] * g[29]; -} - -static inline void _g0_2d4d_0210(dtype *g, Rys2eT *bc, CINTEnvVars *envs) -{ - dtype *c0x = bc->c00x; - dtype *c0y = bc->c00y; - dtype *c0z = bc->c00z; - dtype *cpx = bc->c0px; - dtype *cpy = bc->c0py; - dtype *cpz = bc->c0pz; - dtype *b00 = bc->b00; - dtype *b10 = bc->b10; - g[0] = 1; - g[1] = 1; - g[2] = cpx[0]; - g[3] = cpx[1]; - g[4] = c0x[0]; - g[5] = c0x[1]; - g[6] = cpx[0] * c0x[0] + b00[0]; - g[7] = cpx[1] * c0x[1] + b00[1]; - g[8] = c0x[0] * c0x[0] + b10[0]; - g[9] = c0x[1] * c0x[1] + b10[1]; - g[10] = c0x[0] * (g[6] + b00[0]) + b10[0] * cpx[0]; - g[11] = c0x[1] * (g[7] + b00[1]) + b10[1] * cpx[1]; - g[12] = 1; - g[13] = 1; - g[14] = cpy[0]; - g[15] = cpy[1]; - g[16] = c0y[0]; - g[17] = c0y[1]; - g[18] = cpy[0] * c0y[0] + b00[0]; - g[19] = cpy[1] * c0y[1] + b00[1]; - g[20] = c0y[0] * c0y[0] + b10[0]; - g[21] = c0y[1] * c0y[1] + b10[1]; - g[22] = c0y[0] * (g[18] + b00[0]) + b10[0] * cpy[0]; - g[23] = c0y[1] * (g[19] + b00[1]) + b10[1] * cpy[1]; - - - g[26] = cpz[0] * g[24]; - g[27] = cpz[1] * g[25]; - g[28] = c0z[0] * g[24]; - g[29] = c0z[1] * g[25]; - g[30] = cpz[0] * g[28] + b00[0] * g[24]; - g[31] = cpz[1] * g[29] + b00[1] * g[25]; - g[32] = c0z[0] * g[28] + b10[0] * g[24]; - g[33] = c0z[1] * g[29] + b10[1] * g[25]; - g[34] = c0z[0] * g[30] + b10[0] * g[26] + b00[0] * g[28]; - g[35] = c0z[1] * g[31] + b10[1] * g[27] + b00[1] * g[29]; -} - -static inline void _g0_2d4d_0300(dtype *g, Rys2eT *bc, CINTEnvVars *envs) -{ - dtype *c0x = bc->c00x; - dtype *c0y = bc->c00y; - dtype *c0z = bc->c00z; - dtype *b10 = bc->b10; - g[0] = 1; - g[1] = 1; - g[2] = c0x[0]; - g[3] = c0x[1]; - g[4] = c0x[0] * c0x[0] + b10[0]; - g[5] = c0x[1] * c0x[1] + b10[1]; - g[6] = c0x[0] * (g[4] + 2 * b10[0]); - g[7] = c0x[1] * (g[5] + 2 * b10[1]); - g[8] = 1; - g[9] = 1; - g[10] = c0y[0]; - g[11] = c0y[1]; - g[12] = c0y[0] * c0y[0] + b10[0]; - g[13] = c0y[1] * c0y[1] + b10[1]; - g[14] = c0y[0] * (g[12] + 2 * b10[0]); - g[15] = c0y[1] * (g[13] + 2 * b10[1]); - - - g[18] = c0z[0] * g[16]; - g[19] = c0z[1] * g[17]; - g[20] = c0z[0] * g[18] + b10[0] * g[16]; - g[21] = c0z[1] * g[19] + b10[1] * g[17]; - g[22] = c0z[0] * g[20] + 2 * b10[0] * g[18]; - g[23] = c0z[1] * g[21] + 2 * b10[1] * g[19]; -} - -static inline void _g0_2d4d_1000(dtype *g, Rys2eT *bc, CINTEnvVars *envs) -{ - dtype *c0x = bc->c00x; - dtype *c0y = bc->c00y; - dtype *c0z = bc->c00z; - g[0] = 1; - g[1] = c0x[0]; - g[2] = 1; - g[3] = c0y[0]; - - g[5] = c0z[0] * g[4]; -} - -static inline void _g0_2d4d_1001(dtype *g, Rys2eT *bc, CINTEnvVars *envs) -{ - dtype *c0x = bc->c00x; - dtype *c0y = bc->c00y; - dtype *c0z = bc->c00z; - dtype *cpx = bc->c0px; - dtype *cpy = bc->c0py; - dtype *cpz = bc->c0pz; - dtype *b00 = bc->b00; - g[0] = 1; - g[1] = 1; - g[2] = c0x[0]; - g[3] = c0x[1]; - g[4] = cpx[0]; - g[5] = cpx[1]; - g[6] = cpx[0] * c0x[0] + b00[0]; - g[7] = cpx[1] * c0x[1] + b00[1]; - g[8] = 1; - g[9] = 1; - g[10] = c0y[0]; - g[11] = c0y[1]; - g[12] = cpy[0]; - g[13] = cpy[1]; - g[14] = cpy[0] * c0y[0] + b00[0]; - g[15] = cpy[1] * c0y[1] + b00[1]; - - - g[18] = c0z[0] * g[16]; - g[19] = c0z[1] * g[17]; - g[20] = cpz[0] * g[16]; - g[21] = cpz[1] * g[17]; - g[22] = cpz[0] * g[18] + b00[0] * g[16]; - g[23] = cpz[1] * g[19] + b00[1] * g[17]; -} - -static inline void _g0_2d4d_1002(dtype *g, Rys2eT *bc, CINTEnvVars *envs) -{ - dtype *c0x = bc->c00x; - dtype *c0y = bc->c00y; - dtype *c0z = bc->c00z; - dtype *cpx = bc->c0px; - dtype *cpy = bc->c0py; - dtype *cpz = bc->c0pz; - dtype *b00 = bc->b00; - dtype *b01 = bc->b01; - g[0] = 1; - g[1] = 1; - g[2] = c0x[0]; - g[3] = c0x[1]; - g[4] = cpx[0]; - g[5] = cpx[1]; - g[6] = cpx[0] * c0x[0] + b00[0]; - g[7] = cpx[1] * c0x[1] + b00[1]; - g[8] = cpx[0] * cpx[0] + b01[0]; - g[9] = cpx[1] * cpx[1] + b01[1]; - g[10] = cpx[0] * (g[6] + b00[0]) + b01[0] * c0x[0]; - g[11] = cpx[1] * (g[7] + b00[1]) + b01[1] * c0x[1]; - g[12] = 1; - g[13] = 1; - g[14] = c0y[0]; - g[15] = c0y[1]; - g[16] = cpy[0]; - g[17] = cpy[1]; - g[18] = cpy[0] * c0y[0] + b00[0]; - g[19] = cpy[1] * c0y[1] + b00[1]; - g[20] = cpy[0] * cpy[0] + b01[0]; - g[21] = cpy[1] * cpy[1] + b01[1]; - g[22] = cpy[0] * (g[18] + b00[0]) + b01[0] * c0y[0]; - g[23] = cpy[1] * (g[19] + b00[1]) + b01[1] * c0y[1]; - - - g[26] = c0z[0] * g[24]; - g[27] = c0z[1] * g[25]; - g[28] = cpz[0] * g[24]; - g[29] = cpz[1] * g[25]; - g[30] = cpz[0] * g[26] + b00[0] * g[24]; - g[31] = cpz[1] * g[27] + b00[1] * g[25]; - g[32] = cpz[0] * g[28] + b01[0] * g[24]; - g[33] = cpz[1] * g[29] + b01[1] * g[25]; - g[34] = cpz[0] * g[30] + b01[0] * g[26] + b00[0] * g[28]; - g[35] = cpz[1] * g[31] + b01[1] * g[27] + b00[1] * g[29]; -} - -static inline void _g0_2d4d_1010(dtype *g, Rys2eT *bc, CINTEnvVars *envs) -{ - dtype *c0x = bc->c00x; - dtype *c0y = bc->c00y; - dtype *c0z = bc->c00z; - dtype *cpx = bc->c0px; - dtype *cpy = bc->c0py; - dtype *cpz = bc->c0pz; - dtype *b00 = bc->b00; - g[0] = 1; - g[1] = 1; - g[2] = c0x[0]; - g[3] = c0x[1]; - g[4] = cpx[0]; - g[5] = cpx[1]; - g[6] = cpx[0] * c0x[0] + b00[0]; - g[7] = cpx[1] * c0x[1] + b00[1]; - g[8] = 1; - g[9] = 1; - g[10] = c0y[0]; - g[11] = c0y[1]; - g[12] = cpy[0]; - g[13] = cpy[1]; - g[14] = cpy[0] * c0y[0] + b00[0]; - g[15] = cpy[1] * c0y[1] + b00[1]; - - - g[18] = c0z[0] * g[16]; - g[19] = c0z[1] * g[17]; - g[20] = cpz[0] * g[16]; - g[21] = cpz[1] * g[17]; - g[22] = cpz[0] * g[18] + b00[0] * g[16]; - g[23] = cpz[1] * g[19] + b00[1] * g[17]; -} - -static inline void _g0_2d4d_1011(dtype *g, Rys2eT *bc, CINTEnvVars *envs) -{ - dtype *c0x = bc->c00x; - dtype *c0y = bc->c00y; - dtype *c0z = bc->c00z; - dtype *cpx = bc->c0px; - dtype *cpy = bc->c0py; - dtype *cpz = bc->c0pz; - dtype *b00 = bc->b00; - dtype *b01 = bc->b01; - dtype xkxl = envs->rkrl[0]; - dtype ykyl = envs->rkrl[1]; - dtype zkzl = envs->rkrl[2]; - g[0] = 1; - g[1] = 1; - g[2] = c0x[0]; - g[3] = c0x[1]; - g[8] = cpx[0]; - g[9] = cpx[1]; - g[10] = cpx[0] * c0x[0] + b00[0]; - g[11] = cpx[1] * c0x[1] + b00[1]; - g[12] = cpx[0] * (xkxl + cpx[0]) + b01[0]; - g[13] = cpx[1] * (xkxl + cpx[1]) + b01[1]; - g[14] = g[10] * (xkxl + cpx[0]) + cpx[0] * b00[0] + b01[0] * c0x[0]; - g[15] = g[11] * (xkxl + cpx[1]) + cpx[1] * b00[1] + b01[1] * c0x[1]; - g[4] = xkxl + cpx[0]; - g[5] = xkxl + cpx[1]; - g[6] = c0x[0] * (xkxl + cpx[0]) + b00[0]; - g[7] = c0x[1] * (xkxl + cpx[1]) + b00[1]; - g[24] = 1; - g[25] = 1; - g[26] = c0y[0]; - g[27] = c0y[1]; - g[32] = cpy[0]; - g[33] = cpy[1]; - g[34] = cpy[0] * c0y[0] + b00[0]; - g[35] = cpy[1] * c0y[1] + b00[1]; - g[36] = cpy[0] * (ykyl + cpy[0]) + b01[0]; - g[37] = cpy[1] * (ykyl + cpy[1]) + b01[1]; - g[38] = g[34] * (ykyl + cpy[0]) + cpy[0] * b00[0] + b01[0] * c0y[0]; - g[39] = g[35] * (ykyl + cpy[1]) + cpy[1] * b00[1] + b01[1] * c0y[1]; - g[28] = ykyl + cpy[0]; - g[29] = ykyl + cpy[1]; - g[30] = c0y[0] * (ykyl + cpy[0]) + b00[0]; - g[31] = c0y[1] * (ykyl + cpy[1]) + b00[1]; - - - g[50] = c0z[0] * g[48]; - g[51] = c0z[1] * g[49]; - g[56] = cpz[0] * g[48]; - g[57] = cpz[1] * g[49]; - g[58] = cpz[0] * g[50] + b00[0] * g[48]; - g[59] = cpz[1] * g[51] + b00[1] * g[49]; - g[60] = g[56] * (zkzl + cpz[0]) + b01[0] * g[48]; - g[61] = g[57] * (zkzl + cpz[1]) + b01[1] * g[49]; - g[62] = g[58] * (zkzl + cpz[0]) + b01[0] * g[50] + b00[0] * g[56]; - g[63] = g[59] * (zkzl + cpz[1]) + b01[1] * g[51] + b00[1] * g[57]; - g[52] = g[48] * (zkzl + cpz[0]); - g[53] = g[49] * (zkzl + cpz[1]); - g[54] = g[50] * (zkzl + cpz[0]) + b00[0] * g[48]; - g[55] = g[51] * (zkzl + cpz[1]) + b00[1] * g[49]; -} - -static inline void _g0_2d4d_1020(dtype *g, Rys2eT *bc, CINTEnvVars *envs) -{ - dtype *c0x = bc->c00x; - dtype *c0y = bc->c00y; - dtype *c0z = bc->c00z; - dtype *cpx = bc->c0px; - dtype *cpy = bc->c0py; - dtype *cpz = bc->c0pz; - dtype *b00 = bc->b00; - dtype *b01 = bc->b01; - g[0] = 1; - g[1] = 1; - g[2] = c0x[0]; - g[3] = c0x[1]; - g[4] = cpx[0]; - g[5] = cpx[1]; - g[6] = cpx[0] * c0x[0] + b00[0]; - g[7] = cpx[1] * c0x[1] + b00[1]; - g[8] = cpx[0] * cpx[0] + b01[0]; - g[9] = cpx[1] * cpx[1] + b01[1]; - g[10] = cpx[0] * (g[6] + b00[0]) + b01[0] * c0x[0]; - g[11] = cpx[1] * (g[7] + b00[1]) + b01[1] * c0x[1]; - g[12] = 1; - g[13] = 1; - g[14] = c0y[0]; - g[15] = c0y[1]; - g[16] = cpy[0]; - g[17] = cpy[1]; - g[18] = cpy[0] * c0y[0] + b00[0]; - g[19] = cpy[1] * c0y[1] + b00[1]; - g[20] = cpy[0] * cpy[0] + b01[0]; - g[21] = cpy[1] * cpy[1] + b01[1]; - g[22] = cpy[0] * (g[18] + b00[0]) + b01[0] * c0y[0]; - g[23] = cpy[1] * (g[19] + b00[1]) + b01[1] * c0y[1]; - - - g[26] = c0z[0] * g[24]; - g[27] = c0z[1] * g[25]; - g[28] = cpz[0] * g[24]; - g[29] = cpz[1] * g[25]; - g[30] = cpz[0] * g[26] + b00[0] * g[24]; - g[31] = cpz[1] * g[27] + b00[1] * g[25]; - g[32] = cpz[0] * g[28] + b01[0] * g[24]; - g[33] = cpz[1] * g[29] + b01[1] * g[25]; - g[34] = cpz[0] * g[30] + b01[0] * g[26] + b00[0] * g[28]; - g[35] = cpz[1] * g[31] + b01[1] * g[27] + b00[1] * g[29]; -} - -static inline void _g0_2d4d_1100(dtype *g, Rys2eT *bc, CINTEnvVars *envs) -{ - dtype *c0x = bc->c00x; - dtype *c0y = bc->c00y; - dtype *c0z = bc->c00z; - dtype *b10 = bc->b10; - dtype xixj = envs->rirj[0]; - dtype yiyj = envs->rirj[1]; - dtype zizj = envs->rirj[2]; - g[0] = 1; - g[1] = 1; - g[4] = c0x[0]; - g[5] = c0x[1]; - g[6] = c0x[0] * (xixj + c0x[0]) + b10[0]; - g[7] = c0x[1] * (xixj + c0x[1]) + b10[1]; - g[2] = xixj + c0x[0]; - g[3] = xixj + c0x[1]; - g[12] = 1; - g[13] = 1; - g[16] = c0y[0]; - g[17] = c0y[1]; - g[18] = c0y[0] * (yiyj + c0y[0]) + b10[0]; - g[19] = c0y[1] * (yiyj + c0y[1]) + b10[1]; - g[14] = yiyj + c0y[0]; - g[15] = yiyj + c0y[1]; - - - g[28] = c0z[0] * g[24]; - g[29] = c0z[1] * g[25]; - g[30] = g[28] * (zizj + c0z[0]) + b10[0] * g[24]; - g[31] = g[29] * (zizj + c0z[1]) + b10[1] * g[25]; - g[26] = g[24] * (zizj + c0z[0]); - g[27] = g[25] * (zizj + c0z[1]); -} - -static inline void _g0_2d4d_1101(dtype *g, Rys2eT *bc, CINTEnvVars *envs) -{ - dtype *c0x = bc->c00x; - dtype *c0y = bc->c00y; - dtype *c0z = bc->c00z; - dtype *cpx = bc->c0px; - dtype *cpy = bc->c0py; - dtype *cpz = bc->c0pz; - dtype *b00 = bc->b00; - dtype *b10 = bc->b10; - dtype xixj = envs->rirj[0]; - dtype yiyj = envs->rirj[1]; - dtype zizj = envs->rirj[2]; - g[0] = 1; - g[1] = 1; - g[8] = c0x[0]; - g[9] = c0x[1]; - g[4] = cpx[0]; - g[5] = cpx[1]; - g[12] = cpx[0] * c0x[0] + b00[0]; - g[13] = cpx[1] * c0x[1] + b00[1]; - g[10] = c0x[0] * (xixj + c0x[0]) + b10[0]; - g[11] = c0x[1] * (xixj + c0x[1]) + b10[1]; - g[2] = xixj + c0x[0]; - g[3] = xixj + c0x[1]; - g[14] = g[12] * (xixj + c0x[0]) + c0x[0] * b00[0] + b10[0] * cpx[0]; - g[15] = g[13] * (xixj + c0x[1]) + c0x[1] * b00[1] + b10[1] * cpx[1]; - g[6] = cpx[0] * (xixj + c0x[0]) + b00[0]; - g[7] = cpx[1] * (xixj + c0x[1]) + b00[1]; - g[24] = 1; - g[25] = 1; - g[32] = c0y[0]; - g[33] = c0y[1]; - g[28] = cpy[0]; - g[29] = cpy[1]; - g[36] = cpy[0] * c0y[0] + b00[0]; - g[37] = cpy[1] * c0y[1] + b00[1]; - g[34] = c0y[0] * (yiyj + c0y[0]) + b10[0]; - g[35] = c0y[1] * (yiyj + c0y[1]) + b10[1]; - g[26] = yiyj + c0y[0]; - g[27] = yiyj + c0y[1]; - g[38] = g[36] * (yiyj + c0y[0]) + c0y[0] * b00[0] + b10[0] * cpy[0]; - g[39] = g[37] * (yiyj + c0y[1]) + c0y[1] * b00[1] + b10[1] * cpy[1]; - g[30] = cpy[0] * (yiyj + c0y[0]) + b00[0]; - g[31] = cpy[1] * (yiyj + c0y[1]) + b00[1]; - - - g[56] = c0z[0] * g[48]; - g[57] = c0z[1] * g[49]; - g[52] = cpz[0] * g[48]; - g[53] = cpz[1] * g[49]; - g[60] = cpz[0] * g[56] + b00[0] * g[48]; - g[61] = cpz[1] * g[57] + b00[1] * g[49]; - g[58] = g[56] * (zizj + c0z[0]) + b10[0] * g[48]; - g[59] = g[57] * (zizj + c0z[1]) + b10[1] * g[49]; - g[50] = g[48] * (zizj + c0z[0]); - g[51] = g[49] * (zizj + c0z[1]); - g[62] = g[60] * (zizj + c0z[0]) + b10[0] * g[52] + b00[0] * g[56]; - g[63] = g[61] * (zizj + c0z[1]) + b10[1] * g[53] + b00[1] * g[57]; - g[54] = zizj * g[52] + cpz[0] * g[56] + b00[0] * g[48]; - g[55] = zizj * g[53] + cpz[1] * g[57] + b00[1] * g[49]; -} - -static inline void _g0_2d4d_1110(dtype *g, Rys2eT *bc, CINTEnvVars *envs) -{ - dtype *c0x = bc->c00x; - dtype *c0y = bc->c00y; - dtype *c0z = bc->c00z; - dtype *cpx = bc->c0px; - dtype *cpy = bc->c0py; - dtype *cpz = bc->c0pz; - dtype *b00 = bc->b00; - dtype *b10 = bc->b10; - dtype xixj = envs->rirj[0]; - dtype yiyj = envs->rirj[1]; - dtype zizj = envs->rirj[2]; - g[0] = 1; - g[1] = 1; - g[8] = c0x[0]; - g[9] = c0x[1]; - g[4] = cpx[0]; - g[5] = cpx[1]; - g[12] = cpx[0] * c0x[0] + b00[0]; - g[13] = cpx[1] * c0x[1] + b00[1]; - g[10] = c0x[0] * (xixj + c0x[0]) + b10[0]; - g[11] = c0x[1] * (xixj + c0x[1]) + b10[1]; - g[2] = xixj + c0x[0]; - g[3] = xixj + c0x[1]; - g[14] = g[12] * (xixj + c0x[0]) + c0x[0] * b00[0] + b10[0] * cpx[0]; - g[15] = g[13] * (xixj + c0x[1]) + c0x[1] * b00[1] + b10[1] * cpx[1]; - g[6] = cpx[0] * (xixj + c0x[0]) + b00[0]; - g[7] = cpx[1] * (xixj + c0x[1]) + b00[1]; - g[24] = 1; - g[25] = 1; - g[32] = c0y[0]; - g[33] = c0y[1]; - g[28] = cpy[0]; - g[29] = cpy[1]; - g[36] = cpy[0] * c0y[0] + b00[0]; - g[37] = cpy[1] * c0y[1] + b00[1]; - g[34] = c0y[0] * (yiyj + c0y[0]) + b10[0]; - g[35] = c0y[1] * (yiyj + c0y[1]) + b10[1]; - g[26] = yiyj + c0y[0]; - g[27] = yiyj + c0y[1]; - g[38] = g[36] * (yiyj + c0y[0]) + c0y[0] * b00[0] + b10[0] * cpy[0]; - g[39] = g[37] * (yiyj + c0y[1]) + c0y[1] * b00[1] + b10[1] * cpy[1]; - g[30] = cpy[0] * (yiyj + c0y[0]) + b00[0]; - g[31] = cpy[1] * (yiyj + c0y[1]) + b00[1]; - - - g[56] = c0z[0] * g[48]; - g[57] = c0z[1] * g[49]; - g[52] = cpz[0] * g[48]; - g[53] = cpz[1] * g[49]; - g[60] = cpz[0] * g[56] + b00[0] * g[48]; - g[61] = cpz[1] * g[57] + b00[1] * g[49]; - g[58] = g[56] * (zizj + c0z[0]) + b10[0] * g[48]; - g[59] = g[57] * (zizj + c0z[1]) + b10[1] * g[49]; - g[50] = g[48] * (zizj + c0z[0]); - g[51] = g[49] * (zizj + c0z[1]); - g[62] = g[60] * (zizj + c0z[0]) + b10[0] * g[52] + b00[0] * g[56]; - g[63] = g[61] * (zizj + c0z[1]) + b10[1] * g[53] + b00[1] * g[57]; - g[54] = zizj * g[52] + cpz[0] * g[56] + b00[0] * g[48]; - g[55] = zizj * g[53] + cpz[1] * g[57] + b00[1] * g[49]; -} - -static inline void _g0_2d4d_1200(dtype *g, Rys2eT *bc, CINTEnvVars *envs) -{ - dtype *c0x = bc->c00x; - dtype *c0y = bc->c00y; - dtype *c0z = bc->c00z; - dtype *b10 = bc->b10; - dtype xixj = envs->rirj[0]; - dtype yiyj = envs->rirj[1]; - dtype zizj = envs->rirj[2]; - g[0] = 1; - g[1] = 1; - g[4] = c0x[0]; - g[5] = c0x[1]; - g[8] = c0x[0] * c0x[0] + b10[0]; - g[9] = c0x[1] * c0x[1] + b10[1]; - g[10] = g[8] * (xixj + c0x[0]) + c0x[0] * 2 * b10[0]; - g[11] = g[9] * (xixj + c0x[1]) + c0x[1] * 2 * b10[1]; - g[6] = c0x[0] * (xixj + c0x[0]) + b10[0]; - g[7] = c0x[1] * (xixj + c0x[1]) + b10[1]; - g[2] = xixj + c0x[0]; - g[3] = xixj + c0x[1]; - g[16] = 1; - g[17] = 1; - g[20] = c0y[0]; - g[21] = c0y[1]; - g[24] = c0y[0] * c0y[0] + b10[0]; - g[25] = c0y[1] * c0y[1] + b10[1]; - g[26] = g[24] * (yiyj + c0y[0]) + c0y[0] * 2 * b10[0]; - g[27] = g[25] * (yiyj + c0y[1]) + c0y[1] * 2 * b10[1]; - g[22] = c0y[0] * (yiyj + c0y[0]) + b10[0]; - g[23] = c0y[1] * (yiyj + c0y[1]) + b10[1]; - g[18] = yiyj + c0y[0]; - g[19] = yiyj + c0y[1]; - - - g[36] = c0z[0] * g[32]; - g[37] = c0z[1] * g[33]; - g[40] = c0z[0] * g[36] + b10[0] * g[32]; - g[41] = c0z[1] * g[37] + b10[1] * g[33]; - g[42] = g[40] * (zizj + c0z[0]) + 2 * b10[0] * g[36]; - g[43] = g[41] * (zizj + c0z[1]) + 2 * b10[1] * g[37]; - g[38] = g[36] * (zizj + c0z[0]) + b10[0] * g[32]; - g[39] = g[37] * (zizj + c0z[1]) + b10[1] * g[33]; - g[34] = g[32] * (zizj + c0z[0]); - g[35] = g[33] * (zizj + c0z[1]); -} - -static inline void _g0_2d4d_2000(dtype *g, Rys2eT *bc, CINTEnvVars *envs) -{ - dtype *c0x = bc->c00x; - dtype *c0y = bc->c00y; - dtype *c0z = bc->c00z; - dtype *b10 = bc->b10; - g[0] = 1; - g[1] = 1; - g[2] = c0x[0]; - g[3] = c0x[1]; - g[4] = c0x[0] * c0x[0] + b10[0]; - g[5] = c0x[1] * c0x[1] + b10[1]; - g[6] = 1; - g[7] = 1; - g[8] = c0y[0]; - g[9] = c0y[1]; - g[10] = c0y[0] * c0y[0] + b10[0]; - g[11] = c0y[1] * c0y[1] + b10[1]; - - - g[14] = c0z[0] * g[12]; - g[15] = c0z[1] * g[13]; - g[16] = c0z[0] * g[14] + b10[0] * g[12]; - g[17] = c0z[1] * g[15] + b10[1] * g[13]; -} - -static inline void _g0_2d4d_2001(dtype *g, Rys2eT *bc, CINTEnvVars *envs) -{ - dtype *c0x = bc->c00x; - dtype *c0y = bc->c00y; - dtype *c0z = bc->c00z; - dtype *cpx = bc->c0px; - dtype *cpy = bc->c0py; - dtype *cpz = bc->c0pz; - dtype *b00 = bc->b00; - dtype *b10 = bc->b10; - g[0] = 1; - g[1] = 1; - g[2] = c0x[0]; - g[3] = c0x[1]; - g[4] = c0x[0] * c0x[0] + b10[0]; - g[5] = c0x[1] * c0x[1] + b10[1]; - g[6] = cpx[0]; - g[7] = cpx[1]; - g[8] = cpx[0] * c0x[0] + b00[0]; - g[9] = cpx[1] * c0x[1] + b00[1]; - g[10] = c0x[0] * (g[8] + b00[0]) + b10[0] * cpx[0]; - g[11] = c0x[1] * (g[9] + b00[1]) + b10[1] * cpx[1]; - g[12] = 1; - g[13] = 1; - g[14] = c0y[0]; - g[15] = c0y[1]; - g[16] = c0y[0] * c0y[0] + b10[0]; - g[17] = c0y[1] * c0y[1] + b10[1]; - g[18] = cpy[0]; - g[19] = cpy[1]; - g[20] = cpy[0] * c0y[0] + b00[0]; - g[21] = cpy[1] * c0y[1] + b00[1]; - g[22] = c0y[0] * (g[20] + b00[0]) + b10[0] * cpy[0]; - g[23] = c0y[1] * (g[21] + b00[1]) + b10[1] * cpy[1]; - - - g[26] = c0z[0] * g[24]; - g[27] = c0z[1] * g[25]; - g[28] = c0z[0] * g[26] + b10[0] * g[24]; - g[29] = c0z[1] * g[27] + b10[1] * g[25]; - g[30] = cpz[0] * g[24]; - g[31] = cpz[1] * g[25]; - g[32] = cpz[0] * g[26] + b00[0] * g[24]; - g[33] = cpz[1] * g[27] + b00[1] * g[25]; - g[34] = c0z[0] * g[32] + b10[0] * g[30] + b00[0] * g[26]; - g[35] = c0z[1] * g[33] + b10[1] * g[31] + b00[1] * g[27]; -} - -static inline void _g0_2d4d_2010(dtype *g, Rys2eT *bc, CINTEnvVars *envs) -{ - dtype *c0x = bc->c00x; - dtype *c0y = bc->c00y; - dtype *c0z = bc->c00z; - dtype *cpx = bc->c0px; - dtype *cpy = bc->c0py; - dtype *cpz = bc->c0pz; - dtype *b00 = bc->b00; - dtype *b10 = bc->b10; - g[0] = 1; - g[1] = 1; - g[2] = c0x[0]; - g[3] = c0x[1]; - g[4] = c0x[0] * c0x[0] + b10[0]; - g[5] = c0x[1] * c0x[1] + b10[1]; - g[6] = cpx[0]; - g[7] = cpx[1]; - g[8] = cpx[0] * c0x[0] + b00[0]; - g[9] = cpx[1] * c0x[1] + b00[1]; - g[10] = c0x[0] * (g[8] + b00[0]) + b10[0] * cpx[0]; - g[11] = c0x[1] * (g[9] + b00[1]) + b10[1] * cpx[1]; - g[12] = 1; - g[13] = 1; - g[14] = c0y[0]; - g[15] = c0y[1]; - g[16] = c0y[0] * c0y[0] + b10[0]; - g[17] = c0y[1] * c0y[1] + b10[1]; - g[18] = cpy[0]; - g[19] = cpy[1]; - g[20] = cpy[0] * c0y[0] + b00[0]; - g[21] = cpy[1] * c0y[1] + b00[1]; - g[22] = c0y[0] * (g[20] + b00[0]) + b10[0] * cpy[0]; - g[23] = c0y[1] * (g[21] + b00[1]) + b10[1] * cpy[1]; - - - g[26] = c0z[0] * g[24]; - g[27] = c0z[1] * g[25]; - g[28] = c0z[0] * g[26] + b10[0] * g[24]; - g[29] = c0z[1] * g[27] + b10[1] * g[25]; - g[30] = cpz[0] * g[24]; - g[31] = cpz[1] * g[25]; - g[32] = cpz[0] * g[26] + b00[0] * g[24]; - g[33] = cpz[1] * g[27] + b00[1] * g[25]; - g[34] = c0z[0] * g[32] + b10[0] * g[30] + b00[0] * g[26]; - g[35] = c0z[1] * g[33] + b10[1] * g[31] + b00[1] * g[27]; -} - -static inline void _g0_2d4d_2100(dtype *g, Rys2eT *bc, CINTEnvVars *envs) -{ - dtype *c0x = bc->c00x; - dtype *c0y = bc->c00y; - dtype *c0z = bc->c00z; - dtype *b10 = bc->b10; - dtype xixj = envs->rirj[0]; - dtype yiyj = envs->rirj[1]; - dtype zizj = envs->rirj[2]; - g[0] = 1; - g[1] = 1; - g[2] = c0x[0]; - g[3] = c0x[1]; - g[4] = c0x[0] * c0x[0] + b10[0]; - g[5] = c0x[1] * c0x[1] + b10[1]; - g[12] = g[4] * (xixj + c0x[0]) + c0x[0] * 2 * b10[0]; - g[13] = g[5] * (xixj + c0x[1]) + c0x[1] * 2 * b10[1]; - g[10] = c0x[0] * (xixj + c0x[0]) + b10[0]; - g[11] = c0x[1] * (xixj + c0x[1]) + b10[1]; - g[8] = xixj + c0x[0]; - g[9] = xixj + c0x[1]; - g[16] = 1; - g[17] = 1; - g[18] = c0y[0]; - g[19] = c0y[1]; - g[20] = c0y[0] * c0y[0] + b10[0]; - g[21] = c0y[1] * c0y[1] + b10[1]; - g[28] = g[20] * (yiyj + c0y[0]) + c0y[0] * 2 * b10[0]; - g[29] = g[21] * (yiyj + c0y[1]) + c0y[1] * 2 * b10[1]; - g[26] = c0y[0] * (yiyj + c0y[0]) + b10[0]; - g[27] = c0y[1] * (yiyj + c0y[1]) + b10[1]; - g[24] = yiyj + c0y[0]; - g[25] = yiyj + c0y[1]; - - - g[34] = c0z[0] * g[32]; - g[35] = c0z[1] * g[33]; - g[36] = c0z[0] * g[34] + b10[0] * g[32]; - g[37] = c0z[1] * g[35] + b10[1] * g[33]; - g[44] = g[36] * (zizj + c0z[0]) + 2 * b10[0] * g[34]; - g[45] = g[37] * (zizj + c0z[1]) + 2 * b10[1] * g[35]; - g[42] = g[34] * (zizj + c0z[0]) + b10[0] * g[32]; - g[43] = g[35] * (zizj + c0z[1]) + b10[1] * g[33]; - g[40] = g[32] * (zizj + c0z[0]); - g[41] = g[33] * (zizj + c0z[1]); -} - -static inline void _g0_2d4d_3000(dtype *g, Rys2eT *bc, CINTEnvVars *envs) -{ - dtype *c0x = bc->c00x; - dtype *c0y = bc->c00y; - dtype *c0z = bc->c00z; - dtype *b10 = bc->b10; - g[0] = 1; - g[1] = 1; - g[2] = c0x[0]; - g[3] = c0x[1]; - g[4] = c0x[0] * c0x[0] + b10[0]; - g[5] = c0x[1] * c0x[1] + b10[1]; - g[6] = c0x[0] * (g[4] + 2 * b10[0]); - g[7] = c0x[1] * (g[5] + 2 * b10[1]); - g[8] = 1; - g[9] = 1; - g[10] = c0y[0]; - g[11] = c0y[1]; - g[12] = c0y[0] * c0y[0] + b10[0]; - g[13] = c0y[1] * c0y[1] + b10[1]; - g[14] = c0y[0] * (g[12] + 2 * b10[0]); - g[15] = c0y[1] * (g[13] + 2 * b10[1]); - - - g[18] = c0z[0] * g[16]; - g[19] = c0z[1] * g[17]; - g[20] = c0z[0] * g[18] + b10[0] * g[16]; - g[21] = c0z[1] * g[19] + b10[1] * g[17]; - g[22] = c0z[0] * g[20] + 2 * b10[0] * g[18]; - g[23] = c0z[1] * g[21] + 2 * b10[1] * g[19]; -} - -void CINTg0_2e_2d4d_unrolled(dtype *g, Rys2eT *bc, CINTEnvVars *envs) -{ - int type_ijkl = ((envs->li_ceil << 6) | (envs->lj_ceil << 4) | - (envs->lk_ceil << 2) | (envs->ll_ceil)); - switch (type_ijkl) { - case 0b00000000: _g0_2d4d_0000(g, bc, envs); return; - case 0b00000001: _g0_2d4d_0001(g, bc, envs); return; - case 0b00000010: _g0_2d4d_0002(g, bc, envs); return; - case 0b00000011: _g0_2d4d_0003(g, bc, envs); return; - case 0b00000100: _g0_2d4d_0010(g, bc, envs); return; - case 0b00000101: _g0_2d4d_0011(g, bc, envs); return; - case 0b00000110: _g0_2d4d_0012(g, bc, envs); return; - case 0b00001000: _g0_2d4d_0020(g, bc, envs); return; - case 0b00001001: _g0_2d4d_0021(g, bc, envs); return; - case 0b00001100: _g0_2d4d_0030(g, bc, envs); return; - case 0b00010000: _g0_2d4d_0100(g, bc, envs); return; - case 0b00010001: _g0_2d4d_0101(g, bc, envs); return; - case 0b00010010: _g0_2d4d_0102(g, bc, envs); return; - case 0b00010100: _g0_2d4d_0110(g, bc, envs); return; - case 0b00010101: _g0_2d4d_0111(g, bc, envs); return; - case 0b00011000: _g0_2d4d_0120(g, bc, envs); return; - case 0b00100000: _g0_2d4d_0200(g, bc, envs); return; - case 0b00100001: _g0_2d4d_0201(g, bc, envs); return; - case 0b00100100: _g0_2d4d_0210(g, bc, envs); return; - case 0b00110000: _g0_2d4d_0300(g, bc, envs); return; - case 0b01000000: _g0_2d4d_1000(g, bc, envs); return; - case 0b01000001: _g0_2d4d_1001(g, bc, envs); return; - case 0b01000010: _g0_2d4d_1002(g, bc, envs); return; - case 0b01000100: _g0_2d4d_1010(g, bc, envs); return; - case 0b01000101: _g0_2d4d_1011(g, bc, envs); return; - case 0b01001000: _g0_2d4d_1020(g, bc, envs); return; - case 0b01010000: _g0_2d4d_1100(g, bc, envs); return; - case 0b01010001: _g0_2d4d_1101(g, bc, envs); return; - case 0b01010100: _g0_2d4d_1110(g, bc, envs); return; - case 0b01100000: _g0_2d4d_1200(g, bc, envs); return; - case 0b10000000: _g0_2d4d_2000(g, bc, envs); return; - case 0b10000001: _g0_2d4d_2001(g, bc, envs); return; - case 0b10000100: _g0_2d4d_2010(g, bc, envs); return; - case 0b10010000: _g0_2d4d_2100(g, bc, envs); return; - case 0b11000000: _g0_2d4d_3000(g, bc, envs); return; - } - //fprintf(stderr, "Dimension error for CINTg0_2e_lj2d4d: iklj = %d %d %d %d", - // (int)envs->li_ceil, (int)envs->lk_ceil, - // (int)envs->ll_ceil, (int)envs->lj_ceil); -} - -static inline void _srg0_2d4d_0000(dtype *g, Rys2eT *bc, CINTEnvVars *envs) -{ - g[0] = 1; - g[1] = 1; - g[2] = 1; - g[3] = 1; - - -} - -static inline void _srg0_2d4d_0001(dtype *g, Rys2eT *bc, CINTEnvVars *envs) -{ - dtype *cpx = bc->c0px; - dtype *cpy = bc->c0py; - dtype *cpz = bc->c0pz; - g[0] = 1; - g[1] = 1; - g[2] = cpx[0]; - g[3] = cpx[1]; - g[4] = 1; - g[5] = 1; - g[6] = cpy[0]; - g[7] = cpy[1]; - - - g[10] = cpz[0] * g[8]; - g[11] = cpz[1] * g[9]; -} - -static inline void _srg0_2d4d_0002(dtype *g, Rys2eT *bc, CINTEnvVars *envs) -{ - dtype *cpx = bc->c0px; - dtype *cpy = bc->c0py; - dtype *cpz = bc->c0pz; - dtype *b01 = bc->b01; - g[0] = 1; - g[1] = 1; - g[2] = 1; - g[3] = 1; - g[4] = cpx[0]; - g[5] = cpx[1]; - g[6] = cpx[2]; - g[7] = cpx[3]; - g[8] = cpx[0] * cpx[0] + b01[0]; - g[9] = cpx[1] * cpx[1] + b01[1]; - g[10] = cpx[2] * cpx[2] + b01[2]; - g[11] = cpx[3] * cpx[3] + b01[3]; - g[12] = 1; - g[13] = 1; - g[14] = 1; - g[15] = 1; - g[16] = cpy[0]; - g[17] = cpy[1]; - g[18] = cpy[2]; - g[19] = cpy[3]; - g[20] = cpy[0] * cpy[0] + b01[0]; - g[21] = cpy[1] * cpy[1] + b01[1]; - g[22] = cpy[2] * cpy[2] + b01[2]; - g[23] = cpy[3] * cpy[3] + b01[3]; - - - - - g[28] = cpz[0] * g[24]; - g[29] = cpz[1] * g[25]; - g[30] = cpz[2] * g[26]; - g[31] = cpz[3] * g[27]; - g[32] = cpz[0] * g[28] + b01[0] * g[24]; - g[33] = cpz[1] * g[29] + b01[1] * g[25]; - g[34] = cpz[2] * g[30] + b01[2] * g[26]; - g[35] = cpz[3] * g[31] + b01[3] * g[27]; -} - -static inline void _srg0_2d4d_0003(dtype *g, Rys2eT *bc, CINTEnvVars *envs) -{ - dtype *cpx = bc->c0px; - dtype *cpy = bc->c0py; - dtype *cpz = bc->c0pz; - dtype *b01 = bc->b01; - g[0] = 1; - g[1] = 1; - g[2] = 1; - g[3] = 1; - g[4] = cpx[0]; - g[5] = cpx[1]; - g[6] = cpx[2]; - g[7] = cpx[3]; - g[8] = cpx[0] * cpx[0] + b01[0]; - g[9] = cpx[1] * cpx[1] + b01[1]; - g[10] = cpx[2] * cpx[2] + b01[2]; - g[11] = cpx[3] * cpx[3] + b01[3]; - g[12] = cpx[0] * (g[8] + 2 * b01[0]); - g[13] = cpx[1] * (g[9] + 2 * b01[1]); - g[14] = cpx[2] * (g[10] + 2 * b01[2]); - g[15] = cpx[3] * (g[11] + 2 * b01[3]); - g[16] = 1; - g[17] = 1; - g[18] = 1; - g[19] = 1; - g[20] = cpy[0]; - g[21] = cpy[1]; - g[22] = cpy[2]; - g[23] = cpy[3]; - g[24] = cpy[0] * cpy[0] + b01[0]; - g[25] = cpy[1] * cpy[1] + b01[1]; - g[26] = cpy[2] * cpy[2] + b01[2]; - g[27] = cpy[3] * cpy[3] + b01[3]; - g[28] = cpy[0] * (g[24] + 2 * b01[0]); - g[29] = cpy[1] * (g[25] + 2 * b01[1]); - g[30] = cpy[2] * (g[26] + 2 * b01[2]); - g[31] = cpy[3] * (g[27] + 2 * b01[3]); - - - - - g[36] = cpz[0] * g[32]; - g[37] = cpz[1] * g[33]; - g[38] = cpz[2] * g[34]; - g[39] = cpz[3] * g[35]; - g[40] = cpz[0] * g[36] + b01[0] * g[32]; - g[41] = cpz[1] * g[37] + b01[1] * g[33]; - g[42] = cpz[2] * g[38] + b01[2] * g[34]; - g[43] = cpz[3] * g[39] + b01[3] * g[35]; - g[44] = cpz[0] * g[40] + 2 * b01[0] * g[36]; - g[45] = cpz[1] * g[41] + 2 * b01[1] * g[37]; - g[46] = cpz[2] * g[42] + 2 * b01[2] * g[38]; - g[47] = cpz[3] * g[43] + 2 * b01[3] * g[39]; -} - -static inline void _srg0_2d4d_0010(dtype *g, Rys2eT *bc, CINTEnvVars *envs) -{ - dtype *cpx = bc->c0px; - dtype *cpy = bc->c0py; - dtype *cpz = bc->c0pz; - g[0] = 1; - g[1] = 1; - g[2] = cpx[0]; - g[3] = cpx[1]; - g[4] = 1; - g[5] = 1; - g[6] = cpy[0]; - g[7] = cpy[1]; - - - g[10] = cpz[0] * g[8]; - g[11] = cpz[1] * g[9]; -} - -static inline void _srg0_2d4d_0011(dtype *g, Rys2eT *bc, CINTEnvVars *envs) -{ - dtype *cpx = bc->c0px; - dtype *cpy = bc->c0py; - dtype *cpz = bc->c0pz; - dtype *b01 = bc->b01; - dtype xkxl = envs->rkrl[0]; - dtype ykyl = envs->rkrl[1]; - dtype zkzl = envs->rkrl[2]; - g[0] = 1; - g[1] = 1; - g[2] = 1; - g[3] = 1; - g[8] = cpx[0]; - g[9] = cpx[1]; - g[10] = cpx[2]; - g[11] = cpx[3]; - g[12] = cpx[0] * (xkxl + cpx[0]) + b01[0]; - g[13] = cpx[1] * (xkxl + cpx[1]) + b01[1]; - g[14] = cpx[2] * (xkxl + cpx[2]) + b01[2]; - g[15] = cpx[3] * (xkxl + cpx[3]) + b01[3]; - g[4] = xkxl + cpx[0]; - g[5] = xkxl + cpx[1]; - g[6] = xkxl + cpx[2]; - g[7] = xkxl + cpx[3]; - g[24] = 1; - g[25] = 1; - g[26] = 1; - g[27] = 1; - g[32] = cpy[0]; - g[33] = cpy[1]; - g[34] = cpy[2]; - g[35] = cpy[3]; - g[36] = cpy[0] * (ykyl + cpy[0]) + b01[0]; - g[37] = cpy[1] * (ykyl + cpy[1]) + b01[1]; - g[38] = cpy[2] * (ykyl + cpy[2]) + b01[2]; - g[39] = cpy[3] * (ykyl + cpy[3]) + b01[3]; - g[28] = ykyl + cpy[0]; - g[29] = ykyl + cpy[1]; - g[30] = ykyl + cpy[2]; - g[31] = ykyl + cpy[3]; - - - - - g[56] = cpz[0] * g[48]; - g[57] = cpz[1] * g[49]; - g[58] = cpz[2] * g[50]; - g[59] = cpz[3] * g[51]; - g[60] = g[56] * (zkzl + cpz[0]) + b01[0] * g[48]; - g[61] = g[57] * (zkzl + cpz[1]) + b01[1] * g[49]; - g[62] = g[58] * (zkzl + cpz[2]) + b01[2] * g[50]; - g[63] = g[59] * (zkzl + cpz[3]) + b01[3] * g[51]; - g[52] = g[48] * (zkzl + cpz[0]); - g[53] = g[49] * (zkzl + cpz[1]); - g[54] = g[50] * (zkzl + cpz[2]); - g[55] = g[51] * (zkzl + cpz[3]); -} - -static inline void _srg0_2d4d_0012(dtype *g, Rys2eT *bc, CINTEnvVars *envs) -{ - dtype *cpx = bc->c0px; - dtype *cpy = bc->c0py; - dtype *cpz = bc->c0pz; - dtype *b01 = bc->b01; - dtype xkxl = envs->rkrl[0]; - dtype ykyl = envs->rkrl[1]; - dtype zkzl = envs->rkrl[2]; - g[0] = 1; - g[1] = 1; - g[2] = 1; - g[3] = 1; - g[8] = cpx[0]; - g[9] = cpx[1]; - g[10] = cpx[2]; - g[11] = cpx[3]; - g[16] = cpx[0] * cpx[0] + b01[0]; - g[17] = cpx[1] * cpx[1] + b01[1]; - g[18] = cpx[2] * cpx[2] + b01[2]; - g[19] = cpx[3] * cpx[3] + b01[3]; - g[20] = g[16] * (xkxl + cpx[0]) + cpx[0] * 2 * b01[0]; - g[21] = g[17] * (xkxl + cpx[1]) + cpx[1] * 2 * b01[1]; - g[22] = g[18] * (xkxl + cpx[2]) + cpx[2] * 2 * b01[2]; - g[23] = g[19] * (xkxl + cpx[3]) + cpx[3] * 2 * b01[3]; - g[12] = cpx[0] * (xkxl + cpx[0]) + b01[0]; - g[13] = cpx[1] * (xkxl + cpx[1]) + b01[1]; - g[14] = cpx[2] * (xkxl + cpx[2]) + b01[2]; - g[15] = cpx[3] * (xkxl + cpx[3]) + b01[3]; - g[4] = xkxl + cpx[0]; - g[5] = xkxl + cpx[1]; - g[6] = xkxl + cpx[2]; - g[7] = xkxl + cpx[3]; - g[32] = 1; - g[33] = 1; - g[34] = 1; - g[35] = 1; - g[40] = cpy[0]; - g[41] = cpy[1]; - g[42] = cpy[2]; - g[43] = cpy[3]; - g[48] = cpy[0] * cpy[0] + b01[0]; - g[49] = cpy[1] * cpy[1] + b01[1]; - g[50] = cpy[2] * cpy[2] + b01[2]; - g[51] = cpy[3] * cpy[3] + b01[3]; - g[52] = g[48] * (ykyl + cpy[0]) + cpy[0] * 2 * b01[0]; - g[53] = g[49] * (ykyl + cpy[1]) + cpy[1] * 2 * b01[1]; - g[54] = g[50] * (ykyl + cpy[2]) + cpy[2] * 2 * b01[2]; - g[55] = g[51] * (ykyl + cpy[3]) + cpy[3] * 2 * b01[3]; - g[44] = cpy[0] * (ykyl + cpy[0]) + b01[0]; - g[45] = cpy[1] * (ykyl + cpy[1]) + b01[1]; - g[46] = cpy[2] * (ykyl + cpy[2]) + b01[2]; - g[47] = cpy[3] * (ykyl + cpy[3]) + b01[3]; - g[36] = ykyl + cpy[0]; - g[37] = ykyl + cpy[1]; - g[38] = ykyl + cpy[2]; - g[39] = ykyl + cpy[3]; - - - - - g[72] = cpz[0] * g[64]; - g[73] = cpz[1] * g[65]; - g[74] = cpz[2] * g[66]; - g[75] = cpz[3] * g[67]; - g[80] = cpz[0] * g[72] + b01[0] * g[64]; - g[81] = cpz[1] * g[73] + b01[1] * g[65]; - g[82] = cpz[2] * g[74] + b01[2] * g[66]; - g[83] = cpz[3] * g[75] + b01[3] * g[67]; - g[84] = g[80] * (zkzl + cpz[0]) + 2 * b01[0] * g[72]; - g[85] = g[81] * (zkzl + cpz[1]) + 2 * b01[1] * g[73]; - g[86] = g[82] * (zkzl + cpz[2]) + 2 * b01[2] * g[74]; - g[87] = g[83] * (zkzl + cpz[3]) + 2 * b01[3] * g[75]; - g[76] = g[72] * (zkzl + cpz[0]) + b01[0] * g[64]; - g[77] = g[73] * (zkzl + cpz[1]) + b01[1] * g[65]; - g[78] = g[74] * (zkzl + cpz[2]) + b01[2] * g[66]; - g[79] = g[75] * (zkzl + cpz[3]) + b01[3] * g[67]; - g[68] = g[64] * (zkzl + cpz[0]); - g[69] = g[65] * (zkzl + cpz[1]); - g[70] = g[66] * (zkzl + cpz[2]); - g[71] = g[67] * (zkzl + cpz[3]); -} - -static inline void _srg0_2d4d_0020(dtype *g, Rys2eT *bc, CINTEnvVars *envs) -{ - dtype *cpx = bc->c0px; - dtype *cpy = bc->c0py; - dtype *cpz = bc->c0pz; - dtype *b01 = bc->b01; - g[0] = 1; - g[1] = 1; - g[2] = 1; - g[3] = 1; - g[4] = cpx[0]; - g[5] = cpx[1]; - g[6] = cpx[2]; - g[7] = cpx[3]; - g[8] = cpx[0] * cpx[0] + b01[0]; - g[9] = cpx[1] * cpx[1] + b01[1]; - g[10] = cpx[2] * cpx[2] + b01[2]; - g[11] = cpx[3] * cpx[3] + b01[3]; - g[12] = 1; - g[13] = 1; - g[14] = 1; - g[15] = 1; - g[16] = cpy[0]; - g[17] = cpy[1]; - g[18] = cpy[2]; - g[19] = cpy[3]; - g[20] = cpy[0] * cpy[0] + b01[0]; - g[21] = cpy[1] * cpy[1] + b01[1]; - g[22] = cpy[2] * cpy[2] + b01[2]; - g[23] = cpy[3] * cpy[3] + b01[3]; - - - - - g[28] = cpz[0] * g[24]; - g[29] = cpz[1] * g[25]; - g[30] = cpz[2] * g[26]; - g[31] = cpz[3] * g[27]; - g[32] = cpz[0] * g[28] + b01[0] * g[24]; - g[33] = cpz[1] * g[29] + b01[1] * g[25]; - g[34] = cpz[2] * g[30] + b01[2] * g[26]; - g[35] = cpz[3] * g[31] + b01[3] * g[27]; -} - -static inline void _srg0_2d4d_0021(dtype *g, Rys2eT *bc, CINTEnvVars *envs) -{ - dtype *cpx = bc->c0px; - dtype *cpy = bc->c0py; - dtype *cpz = bc->c0pz; - dtype *b01 = bc->b01; - dtype xkxl = envs->rkrl[0]; - dtype ykyl = envs->rkrl[1]; - dtype zkzl = envs->rkrl[2]; - g[0] = 1; - g[1] = 1; - g[2] = 1; - g[3] = 1; - g[4] = cpx[0]; - g[5] = cpx[1]; - g[6] = cpx[2]; - g[7] = cpx[3]; - g[8] = cpx[0] * cpx[0] + b01[0]; - g[9] = cpx[1] * cpx[1] + b01[1]; - g[10] = cpx[2] * cpx[2] + b01[2]; - g[11] = cpx[3] * cpx[3] + b01[3]; - g[16] = xkxl + cpx[0]; - g[17] = xkxl + cpx[1]; - g[18] = xkxl + cpx[2]; - g[19] = xkxl + cpx[3]; - g[20] = cpx[0] * (xkxl + cpx[0]) + b01[0]; - g[21] = cpx[1] * (xkxl + cpx[1]) + b01[1]; - g[22] = cpx[2] * (xkxl + cpx[2]) + b01[2]; - g[23] = cpx[3] * (xkxl + cpx[3]) + b01[3]; - g[24] = g[8] * (xkxl + cpx[0]) + cpx[0] * 2 * b01[0]; - g[25] = g[9] * (xkxl + cpx[1]) + cpx[1] * 2 * b01[1]; - g[26] = g[10] * (xkxl + cpx[2]) + cpx[2] * 2 * b01[2]; - g[27] = g[11] * (xkxl + cpx[3]) + cpx[3] * 2 * b01[3]; - g[32] = 1; - g[33] = 1; - g[34] = 1; - g[35] = 1; - g[36] = cpy[0]; - g[37] = cpy[1]; - g[38] = cpy[2]; - g[39] = cpy[3]; - g[40] = cpy[0] * cpy[0] + b01[0]; - g[41] = cpy[1] * cpy[1] + b01[1]; - g[42] = cpy[2] * cpy[2] + b01[2]; - g[43] = cpy[3] * cpy[3] + b01[3]; - g[48] = ykyl + cpy[0]; - g[49] = ykyl + cpy[1]; - g[50] = ykyl + cpy[2]; - g[51] = ykyl + cpy[3]; - g[52] = cpy[0] * (ykyl + cpy[0]) + b01[0]; - g[53] = cpy[1] * (ykyl + cpy[1]) + b01[1]; - g[54] = cpy[2] * (ykyl + cpy[2]) + b01[2]; - g[55] = cpy[3] * (ykyl + cpy[3]) + b01[3]; - g[56] = g[40] * (ykyl + cpy[0]) + cpy[0] * 2 * b01[0]; - g[57] = g[41] * (ykyl + cpy[1]) + cpy[1] * 2 * b01[1]; - g[58] = g[42] * (ykyl + cpy[2]) + cpy[2] * 2 * b01[2]; - g[59] = g[43] * (ykyl + cpy[3]) + cpy[3] * 2 * b01[3]; - - - - - g[68] = cpz[0] * g[64]; - g[69] = cpz[1] * g[65]; - g[70] = cpz[2] * g[66]; - g[71] = cpz[3] * g[67]; - g[72] = cpz[0] * g[68] + b01[0] * g[64]; - g[73] = cpz[1] * g[69] + b01[1] * g[65]; - g[74] = cpz[2] * g[70] + b01[2] * g[66]; - g[75] = cpz[3] * g[71] + b01[3] * g[67]; - g[80] = g[64] * (zkzl + cpz[0]); - g[81] = g[65] * (zkzl + cpz[1]); - g[82] = g[66] * (zkzl + cpz[2]); - g[83] = g[67] * (zkzl + cpz[3]); - g[84] = g[68] * (zkzl + cpz[0]) + b01[0] * g[64]; - g[85] = g[69] * (zkzl + cpz[1]) + b01[1] * g[65]; - g[86] = g[70] * (zkzl + cpz[2]) + b01[2] * g[66]; - g[87] = g[71] * (zkzl + cpz[3]) + b01[3] * g[67]; - g[88] = g[72] * (zkzl + cpz[0]) + 2 * b01[0] * g[68]; - g[89] = g[73] * (zkzl + cpz[1]) + 2 * b01[1] * g[69]; - g[90] = g[74] * (zkzl + cpz[2]) + 2 * b01[2] * g[70]; - g[91] = g[75] * (zkzl + cpz[3]) + 2 * b01[3] * g[71]; -} - -static inline void _srg0_2d4d_0030(dtype *g, Rys2eT *bc, CINTEnvVars *envs) -{ - dtype *cpx = bc->c0px; - dtype *cpy = bc->c0py; - dtype *cpz = bc->c0pz; - dtype *b01 = bc->b01; - g[0] = 1; - g[1] = 1; - g[2] = 1; - g[3] = 1; - g[4] = cpx[0]; - g[5] = cpx[1]; - g[6] = cpx[2]; - g[7] = cpx[3]; - g[8] = cpx[0] * cpx[0] + b01[0]; - g[9] = cpx[1] * cpx[1] + b01[1]; - g[10] = cpx[2] * cpx[2] + b01[2]; - g[11] = cpx[3] * cpx[3] + b01[3]; - g[12] = cpx[0] * (g[8] + 2 * b01[0]); - g[13] = cpx[1] * (g[9] + 2 * b01[1]); - g[14] = cpx[2] * (g[10] + 2 * b01[2]); - g[15] = cpx[3] * (g[11] + 2 * b01[3]); - g[16] = 1; - g[17] = 1; - g[18] = 1; - g[19] = 1; - g[20] = cpy[0]; - g[21] = cpy[1]; - g[22] = cpy[2]; - g[23] = cpy[3]; - g[24] = cpy[0] * cpy[0] + b01[0]; - g[25] = cpy[1] * cpy[1] + b01[1]; - g[26] = cpy[2] * cpy[2] + b01[2]; - g[27] = cpy[3] * cpy[3] + b01[3]; - g[28] = cpy[0] * (g[24] + 2 * b01[0]); - g[29] = cpy[1] * (g[25] + 2 * b01[1]); - g[30] = cpy[2] * (g[26] + 2 * b01[2]); - g[31] = cpy[3] * (g[27] + 2 * b01[3]); - - - - - g[36] = cpz[0] * g[32]; - g[37] = cpz[1] * g[33]; - g[38] = cpz[2] * g[34]; - g[39] = cpz[3] * g[35]; - g[40] = cpz[0] * g[36] + b01[0] * g[32]; - g[41] = cpz[1] * g[37] + b01[1] * g[33]; - g[42] = cpz[2] * g[38] + b01[2] * g[34]; - g[43] = cpz[3] * g[39] + b01[3] * g[35]; - g[44] = cpz[0] * g[40] + 2 * b01[0] * g[36]; - g[45] = cpz[1] * g[41] + 2 * b01[1] * g[37]; - g[46] = cpz[2] * g[42] + 2 * b01[2] * g[38]; - g[47] = cpz[3] * g[43] + 2 * b01[3] * g[39]; -} - -static inline void _srg0_2d4d_0100(dtype *g, Rys2eT *bc, CINTEnvVars *envs) -{ - dtype *c0x = bc->c00x; - dtype *c0y = bc->c00y; - dtype *c0z = bc->c00z; - g[0] = 1; - g[1] = 1; - g[2] = c0x[0]; - g[3] = c0x[1]; - g[4] = 1; - g[5] = 1; - g[6] = c0y[0]; - g[7] = c0y[1]; - - - g[10] = c0z[0] * g[8]; - g[11] = c0z[1] * g[9]; -} - -static inline void _srg0_2d4d_0101(dtype *g, Rys2eT *bc, CINTEnvVars *envs) -{ - dtype *c0x = bc->c00x; - dtype *c0y = bc->c00y; - dtype *c0z = bc->c00z; - dtype *cpx = bc->c0px; - dtype *cpy = bc->c0py; - dtype *cpz = bc->c0pz; - dtype *b00 = bc->b00; - g[0] = 1; - g[1] = 1; - g[2] = 1; - g[3] = 1; - g[4] = cpx[0]; - g[5] = cpx[1]; - g[6] = cpx[2]; - g[7] = cpx[3]; - g[8] = c0x[0]; - g[9] = c0x[1]; - g[10] = c0x[2]; - g[11] = c0x[3]; - g[12] = cpx[0] * c0x[0] + b00[0]; - g[13] = cpx[1] * c0x[1] + b00[1]; - g[14] = cpx[2] * c0x[2] + b00[2]; - g[15] = cpx[3] * c0x[3] + b00[3]; - g[16] = 1; - g[17] = 1; - g[18] = 1; - g[19] = 1; - g[20] = cpy[0]; - g[21] = cpy[1]; - g[22] = cpy[2]; - g[23] = cpy[3]; - g[24] = c0y[0]; - g[25] = c0y[1]; - g[26] = c0y[2]; - g[27] = c0y[3]; - g[28] = cpy[0] * c0y[0] + b00[0]; - g[29] = cpy[1] * c0y[1] + b00[1]; - g[30] = cpy[2] * c0y[2] + b00[2]; - g[31] = cpy[3] * c0y[3] + b00[3]; - - - - - g[36] = cpz[0] * g[32]; - g[37] = cpz[1] * g[33]; - g[38] = cpz[2] * g[34]; - g[39] = cpz[3] * g[35]; - g[40] = c0z[0] * g[32]; - g[41] = c0z[1] * g[33]; - g[42] = c0z[2] * g[34]; - g[43] = c0z[3] * g[35]; - g[44] = cpz[0] * g[40] + b00[0] * g[32]; - g[45] = cpz[1] * g[41] + b00[1] * g[33]; - g[46] = cpz[2] * g[42] + b00[2] * g[34]; - g[47] = cpz[3] * g[43] + b00[3] * g[35]; -} - -static inline void _srg0_2d4d_0102(dtype *g, Rys2eT *bc, CINTEnvVars *envs) -{ - dtype *c0x = bc->c00x; - dtype *c0y = bc->c00y; - dtype *c0z = bc->c00z; - dtype *cpx = bc->c0px; - dtype *cpy = bc->c0py; - dtype *cpz = bc->c0pz; - dtype *b00 = bc->b00; - dtype *b01 = bc->b01; - g[0] = 1; - g[1] = 1; - g[2] = 1; - g[3] = 1; - g[4] = cpx[0]; - g[5] = cpx[1]; - g[6] = cpx[2]; - g[7] = cpx[3]; - g[12] = c0x[0]; - g[13] = c0x[1]; - g[14] = c0x[2]; - g[15] = c0x[3]; - g[8] = cpx[0] * cpx[0] + b01[0]; - g[9] = cpx[1] * cpx[1] + b01[1]; - g[10] = cpx[2] * cpx[2] + b01[2]; - g[11] = cpx[3] * cpx[3] + b01[3]; - g[16] = cpx[0] * c0x[0] + b00[0]; - g[17] = cpx[1] * c0x[1] + b00[1]; - g[18] = cpx[2] * c0x[2] + b00[2]; - g[19] = cpx[3] * c0x[3] + b00[3]; - g[20] = cpx[0] * (g[16] + b00[0]) + b01[0] * c0x[0]; - g[21] = cpx[1] * (g[17] + b00[1]) + b01[1] * c0x[1]; - g[22] = cpx[2] * (g[18] + b00[2]) + b01[2] * c0x[2]; - g[23] = cpx[3] * (g[19] + b00[3]) + b01[3] * c0x[3]; - g[24] = 1; - g[25] = 1; - g[26] = 1; - g[27] = 1; - g[28] = cpy[0]; - g[29] = cpy[1]; - g[30] = cpy[2]; - g[31] = cpy[3]; - g[36] = c0y[0]; - g[37] = c0y[1]; - g[38] = c0y[2]; - g[39] = c0y[3]; - g[32] = cpy[0] * cpy[0] + b01[0]; - g[33] = cpy[1] * cpy[1] + b01[1]; - g[34] = cpy[2] * cpy[2] + b01[2]; - g[35] = cpy[3] * cpy[3] + b01[3]; - g[40] = cpy[0] * c0y[0] + b00[0]; - g[41] = cpy[1] * c0y[1] + b00[1]; - g[42] = cpy[2] * c0y[2] + b00[2]; - g[43] = cpy[3] * c0y[3] + b00[3]; - g[44] = cpy[0] * (g[40] + b00[0]) + b01[0] * c0y[0]; - g[45] = cpy[1] * (g[41] + b00[1]) + b01[1] * c0y[1]; - g[46] = cpy[2] * (g[42] + b00[2]) + b01[2] * c0y[2]; - g[47] = cpy[3] * (g[43] + b00[3]) + b01[3] * c0y[3]; - - - - - g[52] = cpz[0] * g[48]; - g[53] = cpz[1] * g[49]; - g[54] = cpz[2] * g[50]; - g[55] = cpz[3] * g[51]; - g[60] = c0z[0] * g[48]; - g[61] = c0z[1] * g[49]; - g[62] = c0z[2] * g[50]; - g[63] = c0z[3] * g[51]; - g[56] = cpz[0] * g[52] + b01[0] * g[48]; - g[57] = cpz[1] * g[53] + b01[1] * g[49]; - g[58] = cpz[2] * g[54] + b01[2] * g[50]; - g[59] = cpz[3] * g[55] + b01[3] * g[51]; - g[64] = cpz[0] * g[60] + b00[0] * g[48]; - g[65] = cpz[1] * g[61] + b00[1] * g[49]; - g[66] = cpz[2] * g[62] + b00[2] * g[50]; - g[67] = cpz[3] * g[63] + b00[3] * g[51]; - g[68] = cpz[0] * g[64] + b01[0] * g[60] + b00[0] * g[52]; - g[69] = cpz[1] * g[65] + b01[1] * g[61] + b00[1] * g[53]; - g[70] = cpz[2] * g[66] + b01[2] * g[62] + b00[2] * g[54]; - g[71] = cpz[3] * g[67] + b01[3] * g[63] + b00[3] * g[55]; -} - -static inline void _srg0_2d4d_0110(dtype *g, Rys2eT *bc, CINTEnvVars *envs) -{ - dtype *c0x = bc->c00x; - dtype *c0y = bc->c00y; - dtype *c0z = bc->c00z; - dtype *cpx = bc->c0px; - dtype *cpy = bc->c0py; - dtype *cpz = bc->c0pz; - dtype *b00 = bc->b00; - g[0] = 1; - g[1] = 1; - g[2] = 1; - g[3] = 1; - g[4] = cpx[0]; - g[5] = cpx[1]; - g[6] = cpx[2]; - g[7] = cpx[3]; - g[8] = c0x[0]; - g[9] = c0x[1]; - g[10] = c0x[2]; - g[11] = c0x[3]; - g[12] = cpx[0] * c0x[0] + b00[0]; - g[13] = cpx[1] * c0x[1] + b00[1]; - g[14] = cpx[2] * c0x[2] + b00[2]; - g[15] = cpx[3] * c0x[3] + b00[3]; - g[16] = 1; - g[17] = 1; - g[18] = 1; - g[19] = 1; - g[20] = cpy[0]; - g[21] = cpy[1]; - g[22] = cpy[2]; - g[23] = cpy[3]; - g[24] = c0y[0]; - g[25] = c0y[1]; - g[26] = c0y[2]; - g[27] = c0y[3]; - g[28] = cpy[0] * c0y[0] + b00[0]; - g[29] = cpy[1] * c0y[1] + b00[1]; - g[30] = cpy[2] * c0y[2] + b00[2]; - g[31] = cpy[3] * c0y[3] + b00[3]; - - - - - g[36] = cpz[0] * g[32]; - g[37] = cpz[1] * g[33]; - g[38] = cpz[2] * g[34]; - g[39] = cpz[3] * g[35]; - g[40] = c0z[0] * g[32]; - g[41] = c0z[1] * g[33]; - g[42] = c0z[2] * g[34]; - g[43] = c0z[3] * g[35]; - g[44] = cpz[0] * g[40] + b00[0] * g[32]; - g[45] = cpz[1] * g[41] + b00[1] * g[33]; - g[46] = cpz[2] * g[42] + b00[2] * g[34]; - g[47] = cpz[3] * g[43] + b00[3] * g[35]; -} - -static inline void _srg0_2d4d_0111(dtype *g, Rys2eT *bc, CINTEnvVars *envs) -{ - dtype *c0x = bc->c00x; - dtype *c0y = bc->c00y; - dtype *c0z = bc->c00z; - dtype *cpx = bc->c0px; - dtype *cpy = bc->c0py; - dtype *cpz = bc->c0pz; - dtype *b00 = bc->b00; - dtype *b01 = bc->b01; - dtype xkxl = envs->rkrl[0]; - dtype ykyl = envs->rkrl[1]; - dtype zkzl = envs->rkrl[2]; - g[0] = 1; - g[1] = 1; - g[2] = 1; - g[3] = 1; - g[24] = c0x[0]; - g[25] = c0x[1]; - g[26] = c0x[2]; - g[27] = c0x[3]; - g[8] = cpx[0]; - g[9] = cpx[1]; - g[10] = cpx[2]; - g[11] = cpx[3]; - g[32] = cpx[0] * c0x[0] + b00[0]; - g[33] = cpx[1] * c0x[1] + b00[1]; - g[34] = cpx[2] * c0x[2] + b00[2]; - g[35] = cpx[3] * c0x[3] + b00[3]; - g[12] = cpx[0] * (xkxl + cpx[0]) + b01[0]; - g[13] = cpx[1] * (xkxl + cpx[1]) + b01[1]; - g[14] = cpx[2] * (xkxl + cpx[2]) + b01[2]; - g[15] = cpx[3] * (xkxl + cpx[3]) + b01[3]; - g[36] = g[32] * (xkxl + cpx[0]) + cpx[0] * b00[0] + b01[0] * c0x[0]; - g[37] = g[33] * (xkxl + cpx[1]) + cpx[1] * b00[1] + b01[1] * c0x[1]; - g[38] = g[34] * (xkxl + cpx[2]) + cpx[2] * b00[2] + b01[2] * c0x[2]; - g[39] = g[35] * (xkxl + cpx[3]) + cpx[3] * b00[3] + b01[3] * c0x[3]; - g[4] = xkxl + cpx[0]; - g[5] = xkxl + cpx[1]; - g[6] = xkxl + cpx[2]; - g[7] = xkxl + cpx[3]; - g[28] = c0x[0] * (xkxl + cpx[0]) + b00[0]; - g[29] = c0x[1] * (xkxl + cpx[1]) + b00[1]; - g[30] = c0x[2] * (xkxl + cpx[2]) + b00[2]; - g[31] = c0x[3] * (xkxl + cpx[3]) + b00[3]; - g[48] = 1; - g[49] = 1; - g[50] = 1; - g[51] = 1; - g[72] = c0y[0]; - g[73] = c0y[1]; - g[74] = c0y[2]; - g[75] = c0y[3]; - g[56] = cpy[0]; - g[57] = cpy[1]; - g[58] = cpy[2]; - g[59] = cpy[3]; - g[80] = cpy[0] * c0y[0] + b00[0]; - g[81] = cpy[1] * c0y[1] + b00[1]; - g[82] = cpy[2] * c0y[2] + b00[2]; - g[83] = cpy[3] * c0y[3] + b00[3]; - g[60] = cpy[0] * (ykyl + cpy[0]) + b01[0]; - g[61] = cpy[1] * (ykyl + cpy[1]) + b01[1]; - g[62] = cpy[2] * (ykyl + cpy[2]) + b01[2]; - g[63] = cpy[3] * (ykyl + cpy[3]) + b01[3]; - g[84] = g[80] * (ykyl + cpy[0]) + cpy[0] * b00[0] + b01[0] * c0y[0]; - g[85] = g[81] * (ykyl + cpy[1]) + cpy[1] * b00[1] + b01[1] * c0y[1]; - g[86] = g[82] * (ykyl + cpy[2]) + cpy[2] * b00[2] + b01[2] * c0y[2]; - g[87] = g[83] * (ykyl + cpy[3]) + cpy[3] * b00[3] + b01[3] * c0y[3]; - g[52] = ykyl + cpy[0]; - g[53] = ykyl + cpy[1]; - g[54] = ykyl + cpy[2]; - g[55] = ykyl + cpy[3]; - g[76] = c0y[0] * (ykyl + cpy[0]) + b00[0]; - g[77] = c0y[1] * (ykyl + cpy[1]) + b00[1]; - g[78] = c0y[2] * (ykyl + cpy[2]) + b00[2]; - g[79] = c0y[3] * (ykyl + cpy[3]) + b00[3]; - - - - - g[120] = c0z[0] * g[96]; - g[121] = c0z[1] * g[97]; - g[122] = c0z[2] * g[98]; - g[123] = c0z[3] * g[99]; - g[104] = cpz[0] * g[96]; - g[105] = cpz[1] * g[97]; - g[106] = cpz[2] * g[98]; - g[107] = cpz[3] * g[99]; - g[128] = cpz[0] * g[120] + b00[0] * g[96]; - g[129] = cpz[1] * g[121] + b00[1] * g[97]; - g[130] = cpz[2] * g[122] + b00[2] * g[98]; - g[131] = cpz[3] * g[123] + b00[3] * g[99]; - g[108] = g[104] * (zkzl + cpz[0]) + b01[0] * g[96]; - g[109] = g[105] * (zkzl + cpz[1]) + b01[1] * g[97]; - g[110] = g[106] * (zkzl + cpz[2]) + b01[2] * g[98]; - g[111] = g[107] * (zkzl + cpz[3]) + b01[3] * g[99]; - g[132] = g[128] * (zkzl + cpz[0]) + b01[0] * g[120] + b00[0] * g[104]; - g[133] = g[129] * (zkzl + cpz[1]) + b01[1] * g[121] + b00[1] * g[105]; - g[134] = g[130] * (zkzl + cpz[2]) + b01[2] * g[122] + b00[2] * g[106]; - g[135] = g[131] * (zkzl + cpz[3]) + b01[3] * g[123] + b00[3] * g[107]; - g[100] = g[96] * (zkzl + cpz[0]); - g[101] = g[97] * (zkzl + cpz[1]); - g[102] = g[98] * (zkzl + cpz[2]); - g[103] = g[99] * (zkzl + cpz[3]); - g[124] = g[120] * (zkzl + cpz[0]) + b00[0] * g[96]; - g[125] = g[121] * (zkzl + cpz[1]) + b00[1] * g[97]; - g[126] = g[122] * (zkzl + cpz[2]) + b00[2] * g[98]; - g[127] = g[123] * (zkzl + cpz[3]) + b00[3] * g[99]; -} - -static inline void _srg0_2d4d_0120(dtype *g, Rys2eT *bc, CINTEnvVars *envs) -{ - dtype *c0x = bc->c00x; - dtype *c0y = bc->c00y; - dtype *c0z = bc->c00z; - dtype *cpx = bc->c0px; - dtype *cpy = bc->c0py; - dtype *cpz = bc->c0pz; - dtype *b00 = bc->b00; - dtype *b01 = bc->b01; - g[0] = 1; - g[1] = 1; - g[2] = 1; - g[3] = 1; - g[4] = cpx[0]; - g[5] = cpx[1]; - g[6] = cpx[2]; - g[7] = cpx[3]; - g[12] = c0x[0]; - g[13] = c0x[1]; - g[14] = c0x[2]; - g[15] = c0x[3]; - g[8] = cpx[0] * cpx[0] + b01[0]; - g[9] = cpx[1] * cpx[1] + b01[1]; - g[10] = cpx[2] * cpx[2] + b01[2]; - g[11] = cpx[3] * cpx[3] + b01[3]; - g[16] = cpx[0] * c0x[0] + b00[0]; - g[17] = cpx[1] * c0x[1] + b00[1]; - g[18] = cpx[2] * c0x[2] + b00[2]; - g[19] = cpx[3] * c0x[3] + b00[3]; - g[20] = cpx[0] * (g[16] + b00[0]) + b01[0] * c0x[0]; - g[21] = cpx[1] * (g[17] + b00[1]) + b01[1] * c0x[1]; - g[22] = cpx[2] * (g[18] + b00[2]) + b01[2] * c0x[2]; - g[23] = cpx[3] * (g[19] + b00[3]) + b01[3] * c0x[3]; - g[24] = 1; - g[25] = 1; - g[26] = 1; - g[27] = 1; - g[28] = cpy[0]; - g[29] = cpy[1]; - g[30] = cpy[2]; - g[31] = cpy[3]; - g[36] = c0y[0]; - g[37] = c0y[1]; - g[38] = c0y[2]; - g[39] = c0y[3]; - g[32] = cpy[0] * cpy[0] + b01[0]; - g[33] = cpy[1] * cpy[1] + b01[1]; - g[34] = cpy[2] * cpy[2] + b01[2]; - g[35] = cpy[3] * cpy[3] + b01[3]; - g[40] = cpy[0] * c0y[0] + b00[0]; - g[41] = cpy[1] * c0y[1] + b00[1]; - g[42] = cpy[2] * c0y[2] + b00[2]; - g[43] = cpy[3] * c0y[3] + b00[3]; - g[44] = cpy[0] * (g[40] + b00[0]) + b01[0] * c0y[0]; - g[45] = cpy[1] * (g[41] + b00[1]) + b01[1] * c0y[1]; - g[46] = cpy[2] * (g[42] + b00[2]) + b01[2] * c0y[2]; - g[47] = cpy[3] * (g[43] + b00[3]) + b01[3] * c0y[3]; - - - - - g[52] = cpz[0] * g[48]; - g[53] = cpz[1] * g[49]; - g[54] = cpz[2] * g[50]; - g[55] = cpz[3] * g[51]; - g[60] = c0z[0] * g[48]; - g[61] = c0z[1] * g[49]; - g[62] = c0z[2] * g[50]; - g[63] = c0z[3] * g[51]; - g[56] = cpz[0] * g[52] + b01[0] * g[48]; - g[57] = cpz[1] * g[53] + b01[1] * g[49]; - g[58] = cpz[2] * g[54] + b01[2] * g[50]; - g[59] = cpz[3] * g[55] + b01[3] * g[51]; - g[64] = cpz[0] * g[60] + b00[0] * g[48]; - g[65] = cpz[1] * g[61] + b00[1] * g[49]; - g[66] = cpz[2] * g[62] + b00[2] * g[50]; - g[67] = cpz[3] * g[63] + b00[3] * g[51]; - g[68] = cpz[0] * g[64] + b01[0] * g[60] + b00[0] * g[52]; - g[69] = cpz[1] * g[65] + b01[1] * g[61] + b00[1] * g[53]; - g[70] = cpz[2] * g[66] + b01[2] * g[62] + b00[2] * g[54]; - g[71] = cpz[3] * g[67] + b01[3] * g[63] + b00[3] * g[55]; -} - -static inline void _srg0_2d4d_0200(dtype *g, Rys2eT *bc, CINTEnvVars *envs) -{ - dtype *c0x = bc->c00x; - dtype *c0y = bc->c00y; - dtype *c0z = bc->c00z; - dtype *b10 = bc->b10; - g[0] = 1; - g[1] = 1; - g[2] = 1; - g[3] = 1; - g[4] = c0x[0]; - g[5] = c0x[1]; - g[6] = c0x[2]; - g[7] = c0x[3]; - g[8] = c0x[0] * c0x[0] + b10[0]; - g[9] = c0x[1] * c0x[1] + b10[1]; - g[10] = c0x[2] * c0x[2] + b10[2]; - g[11] = c0x[3] * c0x[3] + b10[3]; - g[12] = 1; - g[13] = 1; - g[14] = 1; - g[15] = 1; - g[16] = c0y[0]; - g[17] = c0y[1]; - g[18] = c0y[2]; - g[19] = c0y[3]; - g[20] = c0y[0] * c0y[0] + b10[0]; - g[21] = c0y[1] * c0y[1] + b10[1]; - g[22] = c0y[2] * c0y[2] + b10[2]; - g[23] = c0y[3] * c0y[3] + b10[3]; - - - - - g[28] = c0z[0] * g[24]; - g[29] = c0z[1] * g[25]; - g[30] = c0z[2] * g[26]; - g[31] = c0z[3] * g[27]; - g[32] = c0z[0] * g[28] + b10[0] * g[24]; - g[33] = c0z[1] * g[29] + b10[1] * g[25]; - g[34] = c0z[2] * g[30] + b10[2] * g[26]; - g[35] = c0z[3] * g[31] + b10[3] * g[27]; -} - -static inline void _srg0_2d4d_0201(dtype *g, Rys2eT *bc, CINTEnvVars *envs) -{ - dtype *c0x = bc->c00x; - dtype *c0y = bc->c00y; - dtype *c0z = bc->c00z; - dtype *cpx = bc->c0px; - dtype *cpy = bc->c0py; - dtype *cpz = bc->c0pz; - dtype *b00 = bc->b00; - dtype *b10 = bc->b10; - g[0] = 1; - g[1] = 1; - g[2] = 1; - g[3] = 1; - g[8] = c0x[0]; - g[9] = c0x[1]; - g[10] = c0x[2]; - g[11] = c0x[3]; - g[16] = c0x[0] * c0x[0] + b10[0]; - g[17] = c0x[1] * c0x[1] + b10[1]; - g[18] = c0x[2] * c0x[2] + b10[2]; - g[19] = c0x[3] * c0x[3] + b10[3]; - g[4] = cpx[0]; - g[5] = cpx[1]; - g[6] = cpx[2]; - g[7] = cpx[3]; - g[12] = cpx[0] * c0x[0] + b00[0]; - g[13] = cpx[1] * c0x[1] + b00[1]; - g[14] = cpx[2] * c0x[2] + b00[2]; - g[15] = cpx[3] * c0x[3] + b00[3]; - g[20] = c0x[0] * (g[12] + b00[0]) + b10[0] * cpx[0]; - g[21] = c0x[1] * (g[13] + b00[1]) + b10[1] * cpx[1]; - g[22] = c0x[2] * (g[14] + b00[2]) + b10[2] * cpx[2]; - g[23] = c0x[3] * (g[15] + b00[3]) + b10[3] * cpx[3]; - g[24] = 1; - g[25] = 1; - g[26] = 1; - g[27] = 1; - g[32] = c0y[0]; - g[33] = c0y[1]; - g[34] = c0y[2]; - g[35] = c0y[3]; - g[40] = c0y[0] * c0y[0] + b10[0]; - g[41] = c0y[1] * c0y[1] + b10[1]; - g[42] = c0y[2] * c0y[2] + b10[2]; - g[43] = c0y[3] * c0y[3] + b10[3]; - g[28] = cpy[0]; - g[29] = cpy[1]; - g[30] = cpy[2]; - g[31] = cpy[3]; - g[36] = cpy[0] * c0y[0] + b00[0]; - g[37] = cpy[1] * c0y[1] + b00[1]; - g[38] = cpy[2] * c0y[2] + b00[2]; - g[39] = cpy[3] * c0y[3] + b00[3]; - g[44] = c0y[0] * (g[36] + b00[0]) + b10[0] * cpy[0]; - g[45] = c0y[1] * (g[37] + b00[1]) + b10[1] * cpy[1]; - g[46] = c0y[2] * (g[38] + b00[2]) + b10[2] * cpy[2]; - g[47] = c0y[3] * (g[39] + b00[3]) + b10[3] * cpy[3]; - - - - - g[56] = c0z[0] * g[48]; - g[57] = c0z[1] * g[49]; - g[58] = c0z[2] * g[50]; - g[59] = c0z[3] * g[51]; - g[64] = c0z[0] * g[56] + b10[0] * g[48]; - g[65] = c0z[1] * g[57] + b10[1] * g[49]; - g[66] = c0z[2] * g[58] + b10[2] * g[50]; - g[67] = c0z[3] * g[59] + b10[3] * g[51]; - g[52] = cpz[0] * g[48]; - g[53] = cpz[1] * g[49]; - g[54] = cpz[2] * g[50]; - g[55] = cpz[3] * g[51]; - g[60] = cpz[0] * g[56] + b00[0] * g[48]; - g[61] = cpz[1] * g[57] + b00[1] * g[49]; - g[62] = cpz[2] * g[58] + b00[2] * g[50]; - g[63] = cpz[3] * g[59] + b00[3] * g[51]; - g[68] = c0z[0] * g[60] + b10[0] * g[52] + b00[0] * g[56]; - g[69] = c0z[1] * g[61] + b10[1] * g[53] + b00[1] * g[57]; - g[70] = c0z[2] * g[62] + b10[2] * g[54] + b00[2] * g[58]; - g[71] = c0z[3] * g[63] + b10[3] * g[55] + b00[3] * g[59]; -} - -static inline void _srg0_2d4d_0210(dtype *g, Rys2eT *bc, CINTEnvVars *envs) -{ - dtype *c0x = bc->c00x; - dtype *c0y = bc->c00y; - dtype *c0z = bc->c00z; - dtype *cpx = bc->c0px; - dtype *cpy = bc->c0py; - dtype *cpz = bc->c0pz; - dtype *b00 = bc->b00; - dtype *b10 = bc->b10; - g[0] = 1; - g[1] = 1; - g[2] = 1; - g[3] = 1; - g[4] = cpx[0]; - g[5] = cpx[1]; - g[6] = cpx[2]; - g[7] = cpx[3]; - g[8] = c0x[0]; - g[9] = c0x[1]; - g[10] = c0x[2]; - g[11] = c0x[3]; - g[12] = cpx[0] * c0x[0] + b00[0]; - g[13] = cpx[1] * c0x[1] + b00[1]; - g[14] = cpx[2] * c0x[2] + b00[2]; - g[15] = cpx[3] * c0x[3] + b00[3]; - g[16] = c0x[0] * c0x[0] + b10[0]; - g[17] = c0x[1] * c0x[1] + b10[1]; - g[18] = c0x[2] * c0x[2] + b10[2]; - g[19] = c0x[3] * c0x[3] + b10[3]; - g[20] = c0x[0] * (g[12] + b00[0]) + b10[0] * cpx[0]; - g[21] = c0x[1] * (g[13] + b00[1]) + b10[1] * cpx[1]; - g[22] = c0x[2] * (g[14] + b00[2]) + b10[2] * cpx[2]; - g[23] = c0x[3] * (g[15] + b00[3]) + b10[3] * cpx[3]; - g[24] = 1; - g[25] = 1; - g[26] = 1; - g[27] = 1; - g[28] = cpy[0]; - g[29] = cpy[1]; - g[30] = cpy[2]; - g[31] = cpy[3]; - g[32] = c0y[0]; - g[33] = c0y[1]; - g[34] = c0y[2]; - g[35] = c0y[3]; - g[36] = cpy[0] * c0y[0] + b00[0]; - g[37] = cpy[1] * c0y[1] + b00[1]; - g[38] = cpy[2] * c0y[2] + b00[2]; - g[39] = cpy[3] * c0y[3] + b00[3]; - g[40] = c0y[0] * c0y[0] + b10[0]; - g[41] = c0y[1] * c0y[1] + b10[1]; - g[42] = c0y[2] * c0y[2] + b10[2]; - g[43] = c0y[3] * c0y[3] + b10[3]; - g[44] = c0y[0] * (g[36] + b00[0]) + b10[0] * cpy[0]; - g[45] = c0y[1] * (g[37] + b00[1]) + b10[1] * cpy[1]; - g[46] = c0y[2] * (g[38] + b00[2]) + b10[2] * cpy[2]; - g[47] = c0y[3] * (g[39] + b00[3]) + b10[3] * cpy[3]; - - - - - g[52] = cpz[0] * g[48]; - g[53] = cpz[1] * g[49]; - g[54] = cpz[2] * g[50]; - g[55] = cpz[3] * g[51]; - g[56] = c0z[0] * g[48]; - g[57] = c0z[1] * g[49]; - g[58] = c0z[2] * g[50]; - g[59] = c0z[3] * g[51]; - g[60] = cpz[0] * g[56] + b00[0] * g[48]; - g[61] = cpz[1] * g[57] + b00[1] * g[49]; - g[62] = cpz[2] * g[58] + b00[2] * g[50]; - g[63] = cpz[3] * g[59] + b00[3] * g[51]; - g[64] = c0z[0] * g[56] + b10[0] * g[48]; - g[65] = c0z[1] * g[57] + b10[1] * g[49]; - g[66] = c0z[2] * g[58] + b10[2] * g[50]; - g[67] = c0z[3] * g[59] + b10[3] * g[51]; - g[68] = c0z[0] * g[60] + b10[0] * g[52] + b00[0] * g[56]; - g[69] = c0z[1] * g[61] + b10[1] * g[53] + b00[1] * g[57]; - g[70] = c0z[2] * g[62] + b10[2] * g[54] + b00[2] * g[58]; - g[71] = c0z[3] * g[63] + b10[3] * g[55] + b00[3] * g[59]; -} - -static inline void _srg0_2d4d_0300(dtype *g, Rys2eT *bc, CINTEnvVars *envs) -{ - dtype *c0x = bc->c00x; - dtype *c0y = bc->c00y; - dtype *c0z = bc->c00z; - dtype *b10 = bc->b10; - g[0] = 1; - g[1] = 1; - g[2] = 1; - g[3] = 1; - g[4] = c0x[0]; - g[5] = c0x[1]; - g[6] = c0x[2]; - g[7] = c0x[3]; - g[8] = c0x[0] * c0x[0] + b10[0]; - g[9] = c0x[1] * c0x[1] + b10[1]; - g[10] = c0x[2] * c0x[2] + b10[2]; - g[11] = c0x[3] * c0x[3] + b10[3]; - g[12] = c0x[0] * (g[8] + 2 * b10[0]); - g[13] = c0x[1] * (g[9] + 2 * b10[1]); - g[14] = c0x[2] * (g[10] + 2 * b10[2]); - g[15] = c0x[3] * (g[11] + 2 * b10[3]); - g[16] = 1; - g[17] = 1; - g[18] = 1; - g[19] = 1; - g[20] = c0y[0]; - g[21] = c0y[1]; - g[22] = c0y[2]; - g[23] = c0y[3]; - g[24] = c0y[0] * c0y[0] + b10[0]; - g[25] = c0y[1] * c0y[1] + b10[1]; - g[26] = c0y[2] * c0y[2] + b10[2]; - g[27] = c0y[3] * c0y[3] + b10[3]; - g[28] = c0y[0] * (g[24] + 2 * b10[0]); - g[29] = c0y[1] * (g[25] + 2 * b10[1]); - g[30] = c0y[2] * (g[26] + 2 * b10[2]); - g[31] = c0y[3] * (g[27] + 2 * b10[3]); - - - - - g[36] = c0z[0] * g[32]; - g[37] = c0z[1] * g[33]; - g[38] = c0z[2] * g[34]; - g[39] = c0z[3] * g[35]; - g[40] = c0z[0] * g[36] + b10[0] * g[32]; - g[41] = c0z[1] * g[37] + b10[1] * g[33]; - g[42] = c0z[2] * g[38] + b10[2] * g[34]; - g[43] = c0z[3] * g[39] + b10[3] * g[35]; - g[44] = c0z[0] * g[40] + 2 * b10[0] * g[36]; - g[45] = c0z[1] * g[41] + 2 * b10[1] * g[37]; - g[46] = c0z[2] * g[42] + 2 * b10[2] * g[38]; - g[47] = c0z[3] * g[43] + 2 * b10[3] * g[39]; -} - -static inline void _srg0_2d4d_1000(dtype *g, Rys2eT *bc, CINTEnvVars *envs) -{ - dtype *c0x = bc->c00x; - dtype *c0y = bc->c00y; - dtype *c0z = bc->c00z; - g[0] = 1; - g[1] = 1; - g[2] = c0x[0]; - g[3] = c0x[1]; - g[4] = 1; - g[5] = 1; - g[6] = c0y[0]; - g[7] = c0y[1]; - - - g[10] = c0z[0] * g[8]; - g[11] = c0z[1] * g[9]; -} - -static inline void _srg0_2d4d_1001(dtype *g, Rys2eT *bc, CINTEnvVars *envs) -{ - dtype *c0x = bc->c00x; - dtype *c0y = bc->c00y; - dtype *c0z = bc->c00z; - dtype *cpx = bc->c0px; - dtype *cpy = bc->c0py; - dtype *cpz = bc->c0pz; - dtype *b00 = bc->b00; - g[0] = 1; - g[1] = 1; - g[2] = 1; - g[3] = 1; - g[4] = c0x[0]; - g[5] = c0x[1]; - g[6] = c0x[2]; - g[7] = c0x[3]; - g[8] = cpx[0]; - g[9] = cpx[1]; - g[10] = cpx[2]; - g[11] = cpx[3]; - g[12] = cpx[0] * c0x[0] + b00[0]; - g[13] = cpx[1] * c0x[1] + b00[1]; - g[14] = cpx[2] * c0x[2] + b00[2]; - g[15] = cpx[3] * c0x[3] + b00[3]; - g[16] = 1; - g[17] = 1; - g[18] = 1; - g[19] = 1; - g[20] = c0y[0]; - g[21] = c0y[1]; - g[22] = c0y[2]; - g[23] = c0y[3]; - g[24] = cpy[0]; - g[25] = cpy[1]; - g[26] = cpy[2]; - g[27] = cpy[3]; - g[28] = cpy[0] * c0y[0] + b00[0]; - g[29] = cpy[1] * c0y[1] + b00[1]; - g[30] = cpy[2] * c0y[2] + b00[2]; - g[31] = cpy[3] * c0y[3] + b00[3]; - - - - - g[36] = c0z[0] * g[32]; - g[37] = c0z[1] * g[33]; - g[38] = c0z[2] * g[34]; - g[39] = c0z[3] * g[35]; - g[40] = cpz[0] * g[32]; - g[41] = cpz[1] * g[33]; - g[42] = cpz[2] * g[34]; - g[43] = cpz[3] * g[35]; - g[44] = cpz[0] * g[36] + b00[0] * g[32]; - g[45] = cpz[1] * g[37] + b00[1] * g[33]; - g[46] = cpz[2] * g[38] + b00[2] * g[34]; - g[47] = cpz[3] * g[39] + b00[3] * g[35]; -} - -static inline void _srg0_2d4d_1002(dtype *g, Rys2eT *bc, CINTEnvVars *envs) -{ - dtype *c0x = bc->c00x; - dtype *c0y = bc->c00y; - dtype *c0z = bc->c00z; - dtype *cpx = bc->c0px; - dtype *cpy = bc->c0py; - dtype *cpz = bc->c0pz; - dtype *b00 = bc->b00; - dtype *b01 = bc->b01; - g[0] = 1; - g[1] = 1; - g[2] = 1; - g[3] = 1; - g[4] = c0x[0]; - g[5] = c0x[1]; - g[6] = c0x[2]; - g[7] = c0x[3]; - g[8] = cpx[0]; - g[9] = cpx[1]; - g[10] = cpx[2]; - g[11] = cpx[3]; - g[12] = cpx[0] * c0x[0] + b00[0]; - g[13] = cpx[1] * c0x[1] + b00[1]; - g[14] = cpx[2] * c0x[2] + b00[2]; - g[15] = cpx[3] * c0x[3] + b00[3]; - g[16] = cpx[0] * cpx[0] + b01[0]; - g[17] = cpx[1] * cpx[1] + b01[1]; - g[18] = cpx[2] * cpx[2] + b01[2]; - g[19] = cpx[3] * cpx[3] + b01[3]; - g[20] = cpx[0] * (g[12] + b00[0]) + b01[0] * c0x[0]; - g[21] = cpx[1] * (g[13] + b00[1]) + b01[1] * c0x[1]; - g[22] = cpx[2] * (g[14] + b00[2]) + b01[2] * c0x[2]; - g[23] = cpx[3] * (g[15] + b00[3]) + b01[3] * c0x[3]; - g[24] = 1; - g[25] = 1; - g[26] = 1; - g[27] = 1; - g[28] = c0y[0]; - g[29] = c0y[1]; - g[30] = c0y[2]; - g[31] = c0y[3]; - g[32] = cpy[0]; - g[33] = cpy[1]; - g[34] = cpy[2]; - g[35] = cpy[3]; - g[36] = cpy[0] * c0y[0] + b00[0]; - g[37] = cpy[1] * c0y[1] + b00[1]; - g[38] = cpy[2] * c0y[2] + b00[2]; - g[39] = cpy[3] * c0y[3] + b00[3]; - g[40] = cpy[0] * cpy[0] + b01[0]; - g[41] = cpy[1] * cpy[1] + b01[1]; - g[42] = cpy[2] * cpy[2] + b01[2]; - g[43] = cpy[3] * cpy[3] + b01[3]; - g[44] = cpy[0] * (g[36] + b00[0]) + b01[0] * c0y[0]; - g[45] = cpy[1] * (g[37] + b00[1]) + b01[1] * c0y[1]; - g[46] = cpy[2] * (g[38] + b00[2]) + b01[2] * c0y[2]; - g[47] = cpy[3] * (g[39] + b00[3]) + b01[3] * c0y[3]; - - - - - g[52] = c0z[0] * g[48]; - g[53] = c0z[1] * g[49]; - g[54] = c0z[2] * g[50]; - g[55] = c0z[3] * g[51]; - g[56] = cpz[0] * g[48]; - g[57] = cpz[1] * g[49]; - g[58] = cpz[2] * g[50]; - g[59] = cpz[3] * g[51]; - g[60] = cpz[0] * g[52] + b00[0] * g[48]; - g[61] = cpz[1] * g[53] + b00[1] * g[49]; - g[62] = cpz[2] * g[54] + b00[2] * g[50]; - g[63] = cpz[3] * g[55] + b00[3] * g[51]; - g[64] = cpz[0] * g[56] + b01[0] * g[48]; - g[65] = cpz[1] * g[57] + b01[1] * g[49]; - g[66] = cpz[2] * g[58] + b01[2] * g[50]; - g[67] = cpz[3] * g[59] + b01[3] * g[51]; - g[68] = cpz[0] * g[60] + b01[0] * g[52] + b00[0] * g[56]; - g[69] = cpz[1] * g[61] + b01[1] * g[53] + b00[1] * g[57]; - g[70] = cpz[2] * g[62] + b01[2] * g[54] + b00[2] * g[58]; - g[71] = cpz[3] * g[63] + b01[3] * g[55] + b00[3] * g[59]; -} - -static inline void _srg0_2d4d_1010(dtype *g, Rys2eT *bc, CINTEnvVars *envs) -{ - dtype *c0x = bc->c00x; - dtype *c0y = bc->c00y; - dtype *c0z = bc->c00z; - dtype *cpx = bc->c0px; - dtype *cpy = bc->c0py; - dtype *cpz = bc->c0pz; - dtype *b00 = bc->b00; - g[0] = 1; - g[1] = 1; - g[2] = 1; - g[3] = 1; - g[4] = c0x[0]; - g[5] = c0x[1]; - g[6] = c0x[2]; - g[7] = c0x[3]; - g[8] = cpx[0]; - g[9] = cpx[1]; - g[10] = cpx[2]; - g[11] = cpx[3]; - g[12] = cpx[0] * c0x[0] + b00[0]; - g[13] = cpx[1] * c0x[1] + b00[1]; - g[14] = cpx[2] * c0x[2] + b00[2]; - g[15] = cpx[3] * c0x[3] + b00[3]; - g[16] = 1; - g[17] = 1; - g[18] = 1; - g[19] = 1; - g[20] = c0y[0]; - g[21] = c0y[1]; - g[22] = c0y[2]; - g[23] = c0y[3]; - g[24] = cpy[0]; - g[25] = cpy[1]; - g[26] = cpy[2]; - g[27] = cpy[3]; - g[28] = cpy[0] * c0y[0] + b00[0]; - g[29] = cpy[1] * c0y[1] + b00[1]; - g[30] = cpy[2] * c0y[2] + b00[2]; - g[31] = cpy[3] * c0y[3] + b00[3]; - - - - - g[36] = c0z[0] * g[32]; - g[37] = c0z[1] * g[33]; - g[38] = c0z[2] * g[34]; - g[39] = c0z[3] * g[35]; - g[40] = cpz[0] * g[32]; - g[41] = cpz[1] * g[33]; - g[42] = cpz[2] * g[34]; - g[43] = cpz[3] * g[35]; - g[44] = cpz[0] * g[36] + b00[0] * g[32]; - g[45] = cpz[1] * g[37] + b00[1] * g[33]; - g[46] = cpz[2] * g[38] + b00[2] * g[34]; - g[47] = cpz[3] * g[39] + b00[3] * g[35]; -} - -static inline void _srg0_2d4d_1011(dtype *g, Rys2eT *bc, CINTEnvVars *envs) -{ - dtype *c0x = bc->c00x; - dtype *c0y = bc->c00y; - dtype *c0z = bc->c00z; - dtype *cpx = bc->c0px; - dtype *cpy = bc->c0py; - dtype *cpz = bc->c0pz; - dtype *b00 = bc->b00; - dtype *b01 = bc->b01; - dtype xkxl = envs->rkrl[0]; - dtype ykyl = envs->rkrl[1]; - dtype zkzl = envs->rkrl[2]; - g[0] = 1; - g[1] = 1; - g[2] = 1; - g[3] = 1; - g[4] = c0x[0]; - g[5] = c0x[1]; - g[6] = c0x[2]; - g[7] = c0x[3]; - g[16] = cpx[0]; - g[17] = cpx[1]; - g[18] = cpx[2]; - g[19] = cpx[3]; - g[20] = cpx[0] * c0x[0] + b00[0]; - g[21] = cpx[1] * c0x[1] + b00[1]; - g[22] = cpx[2] * c0x[2] + b00[2]; - g[23] = cpx[3] * c0x[3] + b00[3]; - g[24] = cpx[0] * (xkxl + cpx[0]) + b01[0]; - g[25] = cpx[1] * (xkxl + cpx[1]) + b01[1]; - g[26] = cpx[2] * (xkxl + cpx[2]) + b01[2]; - g[27] = cpx[3] * (xkxl + cpx[3]) + b01[3]; - g[28] = g[20] * (xkxl + cpx[0]) + cpx[0] * b00[0] + b01[0] * c0x[0]; - g[29] = g[21] * (xkxl + cpx[1]) + cpx[1] * b00[1] + b01[1] * c0x[1]; - g[30] = g[22] * (xkxl + cpx[2]) + cpx[2] * b00[2] + b01[2] * c0x[2]; - g[31] = g[23] * (xkxl + cpx[3]) + cpx[3] * b00[3] + b01[3] * c0x[3]; - g[8] = xkxl + cpx[0]; - g[9] = xkxl + cpx[1]; - g[10] = xkxl + cpx[2]; - g[11] = xkxl + cpx[3]; - g[12] = c0x[0] * (xkxl + cpx[0]) + b00[0]; - g[13] = c0x[1] * (xkxl + cpx[1]) + b00[1]; - g[14] = c0x[2] * (xkxl + cpx[2]) + b00[2]; - g[15] = c0x[3] * (xkxl + cpx[3]) + b00[3]; - g[48] = 1; - g[49] = 1; - g[50] = 1; - g[51] = 1; - g[52] = c0y[0]; - g[53] = c0y[1]; - g[54] = c0y[2]; - g[55] = c0y[3]; - g[64] = cpy[0]; - g[65] = cpy[1]; - g[66] = cpy[2]; - g[67] = cpy[3]; - g[68] = cpy[0] * c0y[0] + b00[0]; - g[69] = cpy[1] * c0y[1] + b00[1]; - g[70] = cpy[2] * c0y[2] + b00[2]; - g[71] = cpy[3] * c0y[3] + b00[3]; - g[72] = cpy[0] * (ykyl + cpy[0]) + b01[0]; - g[73] = cpy[1] * (ykyl + cpy[1]) + b01[1]; - g[74] = cpy[2] * (ykyl + cpy[2]) + b01[2]; - g[75] = cpy[3] * (ykyl + cpy[3]) + b01[3]; - g[76] = g[68] * (ykyl + cpy[0]) + cpy[0] * b00[0] + b01[0] * c0y[0]; - g[77] = g[69] * (ykyl + cpy[1]) + cpy[1] * b00[1] + b01[1] * c0y[1]; - g[78] = g[70] * (ykyl + cpy[2]) + cpy[2] * b00[2] + b01[2] * c0y[2]; - g[79] = g[71] * (ykyl + cpy[3]) + cpy[3] * b00[3] + b01[3] * c0y[3]; - g[56] = ykyl + cpy[0]; - g[57] = ykyl + cpy[1]; - g[58] = ykyl + cpy[2]; - g[59] = ykyl + cpy[3]; - g[60] = c0y[0] * (ykyl + cpy[0]) + b00[0]; - g[61] = c0y[1] * (ykyl + cpy[1]) + b00[1]; - g[62] = c0y[2] * (ykyl + cpy[2]) + b00[2]; - g[63] = c0y[3] * (ykyl + cpy[3]) + b00[3]; - - - - - g[100] = c0z[0] * g[96]; - g[101] = c0z[1] * g[97]; - g[102] = c0z[2] * g[98]; - g[103] = c0z[3] * g[99]; - g[112] = cpz[0] * g[96]; - g[113] = cpz[1] * g[97]; - g[114] = cpz[2] * g[98]; - g[115] = cpz[3] * g[99]; - g[116] = cpz[0] * g[100] + b00[0] * g[96]; - g[117] = cpz[1] * g[101] + b00[1] * g[97]; - g[118] = cpz[2] * g[102] + b00[2] * g[98]; - g[119] = cpz[3] * g[103] + b00[3] * g[99]; - g[120] = g[112] * (zkzl + cpz[0]) + b01[0] * g[96]; - g[121] = g[113] * (zkzl + cpz[1]) + b01[1] * g[97]; - g[122] = g[114] * (zkzl + cpz[2]) + b01[2] * g[98]; - g[123] = g[115] * (zkzl + cpz[3]) + b01[3] * g[99]; - g[124] = g[116] * (zkzl + cpz[0]) + b01[0] * g[100] + b00[0] * g[112]; - g[125] = g[117] * (zkzl + cpz[1]) + b01[1] * g[101] + b00[1] * g[113]; - g[126] = g[118] * (zkzl + cpz[2]) + b01[2] * g[102] + b00[2] * g[114]; - g[127] = g[119] * (zkzl + cpz[3]) + b01[3] * g[103] + b00[3] * g[115]; - g[104] = g[96] * (zkzl + cpz[0]); - g[105] = g[97] * (zkzl + cpz[1]); - g[106] = g[98] * (zkzl + cpz[2]); - g[107] = g[99] * (zkzl + cpz[3]); - g[108] = g[100] * (zkzl + cpz[0]) + b00[0] * g[96]; - g[109] = g[101] * (zkzl + cpz[1]) + b00[1] * g[97]; - g[110] = g[102] * (zkzl + cpz[2]) + b00[2] * g[98]; - g[111] = g[103] * (zkzl + cpz[3]) + b00[3] * g[99]; -} - -static inline void _srg0_2d4d_1020(dtype *g, Rys2eT *bc, CINTEnvVars *envs) -{ - dtype *c0x = bc->c00x; - dtype *c0y = bc->c00y; - dtype *c0z = bc->c00z; - dtype *cpx = bc->c0px; - dtype *cpy = bc->c0py; - dtype *cpz = bc->c0pz; - dtype *b00 = bc->b00; - dtype *b01 = bc->b01; - g[0] = 1; - g[1] = 1; - g[2] = 1; - g[3] = 1; - g[4] = c0x[0]; - g[5] = c0x[1]; - g[6] = c0x[2]; - g[7] = c0x[3]; - g[8] = cpx[0]; - g[9] = cpx[1]; - g[10] = cpx[2]; - g[11] = cpx[3]; - g[12] = cpx[0] * c0x[0] + b00[0]; - g[13] = cpx[1] * c0x[1] + b00[1]; - g[14] = cpx[2] * c0x[2] + b00[2]; - g[15] = cpx[3] * c0x[3] + b00[3]; - g[16] = cpx[0] * cpx[0] + b01[0]; - g[17] = cpx[1] * cpx[1] + b01[1]; - g[18] = cpx[2] * cpx[2] + b01[2]; - g[19] = cpx[3] * cpx[3] + b01[3]; - g[20] = cpx[0] * (g[12] + b00[0]) + b01[0] * c0x[0]; - g[21] = cpx[1] * (g[13] + b00[1]) + b01[1] * c0x[1]; - g[22] = cpx[2] * (g[14] + b00[2]) + b01[2] * c0x[2]; - g[23] = cpx[3] * (g[15] + b00[3]) + b01[3] * c0x[3]; - g[24] = 1; - g[25] = 1; - g[26] = 1; - g[27] = 1; - g[28] = c0y[0]; - g[29] = c0y[1]; - g[30] = c0y[2]; - g[31] = c0y[3]; - g[32] = cpy[0]; - g[33] = cpy[1]; - g[34] = cpy[2]; - g[35] = cpy[3]; - g[36] = cpy[0] * c0y[0] + b00[0]; - g[37] = cpy[1] * c0y[1] + b00[1]; - g[38] = cpy[2] * c0y[2] + b00[2]; - g[39] = cpy[3] * c0y[3] + b00[3]; - g[40] = cpy[0] * cpy[0] + b01[0]; - g[41] = cpy[1] * cpy[1] + b01[1]; - g[42] = cpy[2] * cpy[2] + b01[2]; - g[43] = cpy[3] * cpy[3] + b01[3]; - g[44] = cpy[0] * (g[36] + b00[0]) + b01[0] * c0y[0]; - g[45] = cpy[1] * (g[37] + b00[1]) + b01[1] * c0y[1]; - g[46] = cpy[2] * (g[38] + b00[2]) + b01[2] * c0y[2]; - g[47] = cpy[3] * (g[39] + b00[3]) + b01[3] * c0y[3]; - - - - - g[52] = c0z[0] * g[48]; - g[53] = c0z[1] * g[49]; - g[54] = c0z[2] * g[50]; - g[55] = c0z[3] * g[51]; - g[56] = cpz[0] * g[48]; - g[57] = cpz[1] * g[49]; - g[58] = cpz[2] * g[50]; - g[59] = cpz[3] * g[51]; - g[60] = cpz[0] * g[52] + b00[0] * g[48]; - g[61] = cpz[1] * g[53] + b00[1] * g[49]; - g[62] = cpz[2] * g[54] + b00[2] * g[50]; - g[63] = cpz[3] * g[55] + b00[3] * g[51]; - g[64] = cpz[0] * g[56] + b01[0] * g[48]; - g[65] = cpz[1] * g[57] + b01[1] * g[49]; - g[66] = cpz[2] * g[58] + b01[2] * g[50]; - g[67] = cpz[3] * g[59] + b01[3] * g[51]; - g[68] = cpz[0] * g[60] + b01[0] * g[52] + b00[0] * g[56]; - g[69] = cpz[1] * g[61] + b01[1] * g[53] + b00[1] * g[57]; - g[70] = cpz[2] * g[62] + b01[2] * g[54] + b00[2] * g[58]; - g[71] = cpz[3] * g[63] + b01[3] * g[55] + b00[3] * g[59]; -} - -static inline void _srg0_2d4d_1100(dtype *g, Rys2eT *bc, CINTEnvVars *envs) -{ - dtype *c0x = bc->c00x; - dtype *c0y = bc->c00y; - dtype *c0z = bc->c00z; - dtype *b10 = bc->b10; - dtype xixj = envs->rirj[0]; - dtype yiyj = envs->rirj[1]; - dtype zizj = envs->rirj[2]; - g[0] = 1; - g[1] = 1; - g[2] = 1; - g[3] = 1; - g[8] = c0x[0]; - g[9] = c0x[1]; - g[10] = c0x[2]; - g[11] = c0x[3]; - g[12] = c0x[0] * (xixj + c0x[0]) + b10[0]; - g[13] = c0x[1] * (xixj + c0x[1]) + b10[1]; - g[14] = c0x[2] * (xixj + c0x[2]) + b10[2]; - g[15] = c0x[3] * (xixj + c0x[3]) + b10[3]; - g[4] = xixj + c0x[0]; - g[5] = xixj + c0x[1]; - g[6] = xixj + c0x[2]; - g[7] = xixj + c0x[3]; - g[24] = 1; - g[25] = 1; - g[26] = 1; - g[27] = 1; - g[32] = c0y[0]; - g[33] = c0y[1]; - g[34] = c0y[2]; - g[35] = c0y[3]; - g[36] = c0y[0] * (yiyj + c0y[0]) + b10[0]; - g[37] = c0y[1] * (yiyj + c0y[1]) + b10[1]; - g[38] = c0y[2] * (yiyj + c0y[2]) + b10[2]; - g[39] = c0y[3] * (yiyj + c0y[3]) + b10[3]; - g[28] = yiyj + c0y[0]; - g[29] = yiyj + c0y[1]; - g[30] = yiyj + c0y[2]; - g[31] = yiyj + c0y[3]; - - - - - g[56] = c0z[0] * g[48]; - g[57] = c0z[1] * g[49]; - g[58] = c0z[2] * g[50]; - g[59] = c0z[3] * g[51]; - g[60] = g[56] * (zizj + c0z[0]) + b10[0] * g[48]; - g[61] = g[57] * (zizj + c0z[1]) + b10[1] * g[49]; - g[62] = g[58] * (zizj + c0z[2]) + b10[2] * g[50]; - g[63] = g[59] * (zizj + c0z[3]) + b10[3] * g[51]; - g[52] = g[48] * (zizj + c0z[0]); - g[53] = g[49] * (zizj + c0z[1]); - g[54] = g[50] * (zizj + c0z[2]); - g[55] = g[51] * (zizj + c0z[3]); -} - -static inline void _srg0_2d4d_1101(dtype *g, Rys2eT *bc, CINTEnvVars *envs) -{ - dtype *c0x = bc->c00x; - dtype *c0y = bc->c00y; - dtype *c0z = bc->c00z; - dtype *cpx = bc->c0px; - dtype *cpy = bc->c0py; - dtype *cpz = bc->c0pz; - dtype *b00 = bc->b00; - dtype *b10 = bc->b10; - dtype xixj = envs->rirj[0]; - dtype yiyj = envs->rirj[1]; - dtype zizj = envs->rirj[2]; - g[0] = 1; - g[1] = 1; - g[2] = 1; - g[3] = 1; - g[16] = c0x[0]; - g[17] = c0x[1]; - g[18] = c0x[2]; - g[19] = c0x[3]; - g[8] = cpx[0]; - g[9] = cpx[1]; - g[10] = cpx[2]; - g[11] = cpx[3]; - g[24] = cpx[0] * c0x[0] + b00[0]; - g[25] = cpx[1] * c0x[1] + b00[1]; - g[26] = cpx[2] * c0x[2] + b00[2]; - g[27] = cpx[3] * c0x[3] + b00[3]; - g[20] = c0x[0] * (xixj + c0x[0]) + b10[0]; - g[21] = c0x[1] * (xixj + c0x[1]) + b10[1]; - g[22] = c0x[2] * (xixj + c0x[2]) + b10[2]; - g[23] = c0x[3] * (xixj + c0x[3]) + b10[3]; - g[4] = xixj + c0x[0]; - g[5] = xixj + c0x[1]; - g[6] = xixj + c0x[2]; - g[7] = xixj + c0x[3]; - g[28] = g[24] * (xixj + c0x[0]) + c0x[0] * b00[0] + b10[0] * cpx[0]; - g[29] = g[25] * (xixj + c0x[1]) + c0x[1] * b00[1] + b10[1] * cpx[1]; - g[30] = g[26] * (xixj + c0x[2]) + c0x[2] * b00[2] + b10[2] * cpx[2]; - g[31] = g[27] * (xixj + c0x[3]) + c0x[3] * b00[3] + b10[3] * cpx[3]; - g[12] = cpx[0] * (xixj + c0x[0]) + b00[0]; - g[13] = cpx[1] * (xixj + c0x[1]) + b00[1]; - g[14] = cpx[2] * (xixj + c0x[2]) + b00[2]; - g[15] = cpx[3] * (xixj + c0x[3]) + b00[3]; - g[48] = 1; - g[49] = 1; - g[50] = 1; - g[51] = 1; - g[64] = c0y[0]; - g[65] = c0y[1]; - g[66] = c0y[2]; - g[67] = c0y[3]; - g[56] = cpy[0]; - g[57] = cpy[1]; - g[58] = cpy[2]; - g[59] = cpy[3]; - g[72] = cpy[0] * c0y[0] + b00[0]; - g[73] = cpy[1] * c0y[1] + b00[1]; - g[74] = cpy[2] * c0y[2] + b00[2]; - g[75] = cpy[3] * c0y[3] + b00[3]; - g[68] = c0y[0] * (yiyj + c0y[0]) + b10[0]; - g[69] = c0y[1] * (yiyj + c0y[1]) + b10[1]; - g[70] = c0y[2] * (yiyj + c0y[2]) + b10[2]; - g[71] = c0y[3] * (yiyj + c0y[3]) + b10[3]; - g[52] = yiyj + c0y[0]; - g[53] = yiyj + c0y[1]; - g[54] = yiyj + c0y[2]; - g[55] = yiyj + c0y[3]; - g[76] = g[72] * (yiyj + c0y[0]) + c0y[0] * b00[0] + b10[0] * cpy[0]; - g[77] = g[73] * (yiyj + c0y[1]) + c0y[1] * b00[1] + b10[1] * cpy[1]; - g[78] = g[74] * (yiyj + c0y[2]) + c0y[2] * b00[2] + b10[2] * cpy[2]; - g[79] = g[75] * (yiyj + c0y[3]) + c0y[3] * b00[3] + b10[3] * cpy[3]; - g[60] = cpy[0] * (yiyj + c0y[0]) + b00[0]; - g[61] = cpy[1] * (yiyj + c0y[1]) + b00[1]; - g[62] = cpy[2] * (yiyj + c0y[2]) + b00[2]; - g[63] = cpy[3] * (yiyj + c0y[3]) + b00[3]; - - - - - g[112] = c0z[0] * g[96]; - g[113] = c0z[1] * g[97]; - g[114] = c0z[2] * g[98]; - g[115] = c0z[3] * g[99]; - g[104] = cpz[0] * g[96]; - g[105] = cpz[1] * g[97]; - g[106] = cpz[2] * g[98]; - g[107] = cpz[3] * g[99]; - g[120] = cpz[0] * g[112] + b00[0] * g[96]; - g[121] = cpz[1] * g[113] + b00[1] * g[97]; - g[122] = cpz[2] * g[114] + b00[2] * g[98]; - g[123] = cpz[3] * g[115] + b00[3] * g[99]; - g[116] = g[112] * (zizj + c0z[0]) + b10[0] * g[96]; - g[117] = g[113] * (zizj + c0z[1]) + b10[1] * g[97]; - g[118] = g[114] * (zizj + c0z[2]) + b10[2] * g[98]; - g[119] = g[115] * (zizj + c0z[3]) + b10[3] * g[99]; - g[100] = g[96] * (zizj + c0z[0]); - g[101] = g[97] * (zizj + c0z[1]); - g[102] = g[98] * (zizj + c0z[2]); - g[103] = g[99] * (zizj + c0z[3]); - g[124] = g[120] * (zizj + c0z[0]) + b10[0] * g[104] + b00[0] * g[112]; - g[125] = g[121] * (zizj + c0z[1]) + b10[1] * g[105] + b00[1] * g[113]; - g[126] = g[122] * (zizj + c0z[2]) + b10[2] * g[106] + b00[2] * g[114]; - g[127] = g[123] * (zizj + c0z[3]) + b10[3] * g[107] + b00[3] * g[115]; - g[108] = zizj * g[104] + cpz[0] * g[112] + b00[0] * g[96]; - g[109] = zizj * g[105] + cpz[1] * g[113] + b00[1] * g[97]; - g[110] = zizj * g[106] + cpz[2] * g[114] + b00[2] * g[98]; - g[111] = zizj * g[107] + cpz[3] * g[115] + b00[3] * g[99]; -} - -static inline void _srg0_2d4d_1110(dtype *g, Rys2eT *bc, CINTEnvVars *envs) -{ - dtype *c0x = bc->c00x; - dtype *c0y = bc->c00y; - dtype *c0z = bc->c00z; - dtype *cpx = bc->c0px; - dtype *cpy = bc->c0py; - dtype *cpz = bc->c0pz; - dtype *b00 = bc->b00; - dtype *b10 = bc->b10; - dtype xixj = envs->rirj[0]; - dtype yiyj = envs->rirj[1]; - dtype zizj = envs->rirj[2]; - g[0] = 1; - g[1] = 1; - g[2] = 1; - g[3] = 1; - g[16] = c0x[0]; - g[17] = c0x[1]; - g[18] = c0x[2]; - g[19] = c0x[3]; - g[8] = cpx[0]; - g[9] = cpx[1]; - g[10] = cpx[2]; - g[11] = cpx[3]; - g[24] = cpx[0] * c0x[0] + b00[0]; - g[25] = cpx[1] * c0x[1] + b00[1]; - g[26] = cpx[2] * c0x[2] + b00[2]; - g[27] = cpx[3] * c0x[3] + b00[3]; - g[20] = c0x[0] * (xixj + c0x[0]) + b10[0]; - g[21] = c0x[1] * (xixj + c0x[1]) + b10[1]; - g[22] = c0x[2] * (xixj + c0x[2]) + b10[2]; - g[23] = c0x[3] * (xixj + c0x[3]) + b10[3]; - g[4] = xixj + c0x[0]; - g[5] = xixj + c0x[1]; - g[6] = xixj + c0x[2]; - g[7] = xixj + c0x[3]; - g[28] = g[24] * (xixj + c0x[0]) + c0x[0] * b00[0] + b10[0] * cpx[0]; - g[29] = g[25] * (xixj + c0x[1]) + c0x[1] * b00[1] + b10[1] * cpx[1]; - g[30] = g[26] * (xixj + c0x[2]) + c0x[2] * b00[2] + b10[2] * cpx[2]; - g[31] = g[27] * (xixj + c0x[3]) + c0x[3] * b00[3] + b10[3] * cpx[3]; - g[12] = cpx[0] * (xixj + c0x[0]) + b00[0]; - g[13] = cpx[1] * (xixj + c0x[1]) + b00[1]; - g[14] = cpx[2] * (xixj + c0x[2]) + b00[2]; - g[15] = cpx[3] * (xixj + c0x[3]) + b00[3]; - g[48] = 1; - g[49] = 1; - g[50] = 1; - g[51] = 1; - g[64] = c0y[0]; - g[65] = c0y[1]; - g[66] = c0y[2]; - g[67] = c0y[3]; - g[56] = cpy[0]; - g[57] = cpy[1]; - g[58] = cpy[2]; - g[59] = cpy[3]; - g[72] = cpy[0] * c0y[0] + b00[0]; - g[73] = cpy[1] * c0y[1] + b00[1]; - g[74] = cpy[2] * c0y[2] + b00[2]; - g[75] = cpy[3] * c0y[3] + b00[3]; - g[68] = c0y[0] * (yiyj + c0y[0]) + b10[0]; - g[69] = c0y[1] * (yiyj + c0y[1]) + b10[1]; - g[70] = c0y[2] * (yiyj + c0y[2]) + b10[2]; - g[71] = c0y[3] * (yiyj + c0y[3]) + b10[3]; - g[52] = yiyj + c0y[0]; - g[53] = yiyj + c0y[1]; - g[54] = yiyj + c0y[2]; - g[55] = yiyj + c0y[3]; - g[76] = g[72] * (yiyj + c0y[0]) + c0y[0] * b00[0] + b10[0] * cpy[0]; - g[77] = g[73] * (yiyj + c0y[1]) + c0y[1] * b00[1] + b10[1] * cpy[1]; - g[78] = g[74] * (yiyj + c0y[2]) + c0y[2] * b00[2] + b10[2] * cpy[2]; - g[79] = g[75] * (yiyj + c0y[3]) + c0y[3] * b00[3] + b10[3] * cpy[3]; - g[60] = cpy[0] * (yiyj + c0y[0]) + b00[0]; - g[61] = cpy[1] * (yiyj + c0y[1]) + b00[1]; - g[62] = cpy[2] * (yiyj + c0y[2]) + b00[2]; - g[63] = cpy[3] * (yiyj + c0y[3]) + b00[3]; - - - - - g[112] = c0z[0] * g[96]; - g[113] = c0z[1] * g[97]; - g[114] = c0z[2] * g[98]; - g[115] = c0z[3] * g[99]; - g[104] = cpz[0] * g[96]; - g[105] = cpz[1] * g[97]; - g[106] = cpz[2] * g[98]; - g[107] = cpz[3] * g[99]; - g[120] = cpz[0] * g[112] + b00[0] * g[96]; - g[121] = cpz[1] * g[113] + b00[1] * g[97]; - g[122] = cpz[2] * g[114] + b00[2] * g[98]; - g[123] = cpz[3] * g[115] + b00[3] * g[99]; - g[116] = g[112] * (zizj + c0z[0]) + b10[0] * g[96]; - g[117] = g[113] * (zizj + c0z[1]) + b10[1] * g[97]; - g[118] = g[114] * (zizj + c0z[2]) + b10[2] * g[98]; - g[119] = g[115] * (zizj + c0z[3]) + b10[3] * g[99]; - g[100] = g[96] * (zizj + c0z[0]); - g[101] = g[97] * (zizj + c0z[1]); - g[102] = g[98] * (zizj + c0z[2]); - g[103] = g[99] * (zizj + c0z[3]); - g[124] = g[120] * (zizj + c0z[0]) + b10[0] * g[104] + b00[0] * g[112]; - g[125] = g[121] * (zizj + c0z[1]) + b10[1] * g[105] + b00[1] * g[113]; - g[126] = g[122] * (zizj + c0z[2]) + b10[2] * g[106] + b00[2] * g[114]; - g[127] = g[123] * (zizj + c0z[3]) + b10[3] * g[107] + b00[3] * g[115]; - g[108] = zizj * g[104] + cpz[0] * g[112] + b00[0] * g[96]; - g[109] = zizj * g[105] + cpz[1] * g[113] + b00[1] * g[97]; - g[110] = zizj * g[106] + cpz[2] * g[114] + b00[2] * g[98]; - g[111] = zizj * g[107] + cpz[3] * g[115] + b00[3] * g[99]; -} - -static inline void _srg0_2d4d_1200(dtype *g, Rys2eT *bc, CINTEnvVars *envs) -{ - dtype *c0x = bc->c00x; - dtype *c0y = bc->c00y; - dtype *c0z = bc->c00z; - dtype *b10 = bc->b10; - dtype xixj = envs->rirj[0]; - dtype yiyj = envs->rirj[1]; - dtype zizj = envs->rirj[2]; - g[0] = 1; - g[1] = 1; - g[2] = 1; - g[3] = 1; - g[8] = c0x[0]; - g[9] = c0x[1]; - g[10] = c0x[2]; - g[11] = c0x[3]; - g[16] = c0x[0] * c0x[0] + b10[0]; - g[17] = c0x[1] * c0x[1] + b10[1]; - g[18] = c0x[2] * c0x[2] + b10[2]; - g[19] = c0x[3] * c0x[3] + b10[3]; - g[20] = g[16] * (xixj + c0x[0]) + c0x[0] * 2 * b10[0]; - g[21] = g[17] * (xixj + c0x[1]) + c0x[1] * 2 * b10[1]; - g[22] = g[18] * (xixj + c0x[2]) + c0x[2] * 2 * b10[2]; - g[23] = g[19] * (xixj + c0x[3]) + c0x[3] * 2 * b10[3]; - g[12] = c0x[0] * (xixj + c0x[0]) + b10[0]; - g[13] = c0x[1] * (xixj + c0x[1]) + b10[1]; - g[14] = c0x[2] * (xixj + c0x[2]) + b10[2]; - g[15] = c0x[3] * (xixj + c0x[3]) + b10[3]; - g[4] = xixj + c0x[0]; - g[5] = xixj + c0x[1]; - g[6] = xixj + c0x[2]; - g[7] = xixj + c0x[3]; - g[32] = 1; - g[33] = 1; - g[34] = 1; - g[35] = 1; - g[40] = c0y[0]; - g[41] = c0y[1]; - g[42] = c0y[2]; - g[43] = c0y[3]; - g[48] = c0y[0] * c0y[0] + b10[0]; - g[49] = c0y[1] * c0y[1] + b10[1]; - g[50] = c0y[2] * c0y[2] + b10[2]; - g[51] = c0y[3] * c0y[3] + b10[3]; - g[52] = g[48] * (yiyj + c0y[0]) + c0y[0] * 2 * b10[0]; - g[53] = g[49] * (yiyj + c0y[1]) + c0y[1] * 2 * b10[1]; - g[54] = g[50] * (yiyj + c0y[2]) + c0y[2] * 2 * b10[2]; - g[55] = g[51] * (yiyj + c0y[3]) + c0y[3] * 2 * b10[3]; - g[44] = c0y[0] * (yiyj + c0y[0]) + b10[0]; - g[45] = c0y[1] * (yiyj + c0y[1]) + b10[1]; - g[46] = c0y[2] * (yiyj + c0y[2]) + b10[2]; - g[47] = c0y[3] * (yiyj + c0y[3]) + b10[3]; - g[36] = yiyj + c0y[0]; - g[37] = yiyj + c0y[1]; - g[38] = yiyj + c0y[2]; - g[39] = yiyj + c0y[3]; - - - - - g[72] = c0z[0] * g[64]; - g[73] = c0z[1] * g[65]; - g[74] = c0z[2] * g[66]; - g[75] = c0z[3] * g[67]; - g[80] = c0z[0] * g[72] + b10[0] * g[64]; - g[81] = c0z[1] * g[73] + b10[1] * g[65]; - g[82] = c0z[2] * g[74] + b10[2] * g[66]; - g[83] = c0z[3] * g[75] + b10[3] * g[67]; - g[84] = g[80] * (zizj + c0z[0]) + 2 * b10[0] * g[72]; - g[85] = g[81] * (zizj + c0z[1]) + 2 * b10[1] * g[73]; - g[86] = g[82] * (zizj + c0z[2]) + 2 * b10[2] * g[74]; - g[87] = g[83] * (zizj + c0z[3]) + 2 * b10[3] * g[75]; - g[76] = g[72] * (zizj + c0z[0]) + b10[0] * g[64]; - g[77] = g[73] * (zizj + c0z[1]) + b10[1] * g[65]; - g[78] = g[74] * (zizj + c0z[2]) + b10[2] * g[66]; - g[79] = g[75] * (zizj + c0z[3]) + b10[3] * g[67]; - g[68] = g[64] * (zizj + c0z[0]); - g[69] = g[65] * (zizj + c0z[1]); - g[70] = g[66] * (zizj + c0z[2]); - g[71] = g[67] * (zizj + c0z[3]); -} - -static inline void _srg0_2d4d_2000(dtype *g, Rys2eT *bc, CINTEnvVars *envs) -{ - dtype *c0x = bc->c00x; - dtype *c0y = bc->c00y; - dtype *c0z = bc->c00z; - dtype *b10 = bc->b10; - g[0] = 1; - g[1] = 1; - g[2] = 1; - g[3] = 1; - g[4] = c0x[0]; - g[5] = c0x[1]; - g[6] = c0x[2]; - g[7] = c0x[3]; - g[8] = c0x[0] * c0x[0] + b10[0]; - g[9] = c0x[1] * c0x[1] + b10[1]; - g[10] = c0x[2] * c0x[2] + b10[2]; - g[11] = c0x[3] * c0x[3] + b10[3]; - g[12] = 1; - g[13] = 1; - g[14] = 1; - g[15] = 1; - g[16] = c0y[0]; - g[17] = c0y[1]; - g[18] = c0y[2]; - g[19] = c0y[3]; - g[20] = c0y[0] * c0y[0] + b10[0]; - g[21] = c0y[1] * c0y[1] + b10[1]; - g[22] = c0y[2] * c0y[2] + b10[2]; - g[23] = c0y[3] * c0y[3] + b10[3]; - - - - - g[28] = c0z[0] * g[24]; - g[29] = c0z[1] * g[25]; - g[30] = c0z[2] * g[26]; - g[31] = c0z[3] * g[27]; - g[32] = c0z[0] * g[28] + b10[0] * g[24]; - g[33] = c0z[1] * g[29] + b10[1] * g[25]; - g[34] = c0z[2] * g[30] + b10[2] * g[26]; - g[35] = c0z[3] * g[31] + b10[3] * g[27]; -} - -static inline void _srg0_2d4d_2001(dtype *g, Rys2eT *bc, CINTEnvVars *envs) -{ - dtype *c0x = bc->c00x; - dtype *c0y = bc->c00y; - dtype *c0z = bc->c00z; - dtype *cpx = bc->c0px; - dtype *cpy = bc->c0py; - dtype *cpz = bc->c0pz; - dtype *b00 = bc->b00; - dtype *b10 = bc->b10; - g[0] = 1; - g[1] = 1; - g[2] = 1; - g[3] = 1; - g[4] = c0x[0]; - g[5] = c0x[1]; - g[6] = c0x[2]; - g[7] = c0x[3]; - g[8] = c0x[0] * c0x[0] + b10[0]; - g[9] = c0x[1] * c0x[1] + b10[1]; - g[10] = c0x[2] * c0x[2] + b10[2]; - g[11] = c0x[3] * c0x[3] + b10[3]; - g[12] = cpx[0]; - g[13] = cpx[1]; - g[14] = cpx[2]; - g[15] = cpx[3]; - g[16] = cpx[0] * c0x[0] + b00[0]; - g[17] = cpx[1] * c0x[1] + b00[1]; - g[18] = cpx[2] * c0x[2] + b00[2]; - g[19] = cpx[3] * c0x[3] + b00[3]; - g[20] = c0x[0] * (g[16] + b00[0]) + b10[0] * cpx[0]; - g[21] = c0x[1] * (g[17] + b00[1]) + b10[1] * cpx[1]; - g[22] = c0x[2] * (g[18] + b00[2]) + b10[2] * cpx[2]; - g[23] = c0x[3] * (g[19] + b00[3]) + b10[3] * cpx[3]; - g[24] = 1; - g[25] = 1; - g[26] = 1; - g[27] = 1; - g[28] = c0y[0]; - g[29] = c0y[1]; - g[30] = c0y[2]; - g[31] = c0y[3]; - g[32] = c0y[0] * c0y[0] + b10[0]; - g[33] = c0y[1] * c0y[1] + b10[1]; - g[34] = c0y[2] * c0y[2] + b10[2]; - g[35] = c0y[3] * c0y[3] + b10[3]; - g[36] = cpy[0]; - g[37] = cpy[1]; - g[38] = cpy[2]; - g[39] = cpy[3]; - g[40] = cpy[0] * c0y[0] + b00[0]; - g[41] = cpy[1] * c0y[1] + b00[1]; - g[42] = cpy[2] * c0y[2] + b00[2]; - g[43] = cpy[3] * c0y[3] + b00[3]; - g[44] = c0y[0] * (g[40] + b00[0]) + b10[0] * cpy[0]; - g[45] = c0y[1] * (g[41] + b00[1]) + b10[1] * cpy[1]; - g[46] = c0y[2] * (g[42] + b00[2]) + b10[2] * cpy[2]; - g[47] = c0y[3] * (g[43] + b00[3]) + b10[3] * cpy[3]; - - - - - g[52] = c0z[0] * g[48]; - g[53] = c0z[1] * g[49]; - g[54] = c0z[2] * g[50]; - g[55] = c0z[3] * g[51]; - g[56] = c0z[0] * g[52] + b10[0] * g[48]; - g[57] = c0z[1] * g[53] + b10[1] * g[49]; - g[58] = c0z[2] * g[54] + b10[2] * g[50]; - g[59] = c0z[3] * g[55] + b10[3] * g[51]; - g[60] = cpz[0] * g[48]; - g[61] = cpz[1] * g[49]; - g[62] = cpz[2] * g[50]; - g[63] = cpz[3] * g[51]; - g[64] = cpz[0] * g[52] + b00[0] * g[48]; - g[65] = cpz[1] * g[53] + b00[1] * g[49]; - g[66] = cpz[2] * g[54] + b00[2] * g[50]; - g[67] = cpz[3] * g[55] + b00[3] * g[51]; - g[68] = c0z[0] * g[64] + b10[0] * g[60] + b00[0] * g[52]; - g[69] = c0z[1] * g[65] + b10[1] * g[61] + b00[1] * g[53]; - g[70] = c0z[2] * g[66] + b10[2] * g[62] + b00[2] * g[54]; - g[71] = c0z[3] * g[67] + b10[3] * g[63] + b00[3] * g[55]; -} - -static inline void _srg0_2d4d_2010(dtype *g, Rys2eT *bc, CINTEnvVars *envs) -{ - dtype *c0x = bc->c00x; - dtype *c0y = bc->c00y; - dtype *c0z = bc->c00z; - dtype *cpx = bc->c0px; - dtype *cpy = bc->c0py; - dtype *cpz = bc->c0pz; - dtype *b00 = bc->b00; - dtype *b10 = bc->b10; - g[0] = 1; - g[1] = 1; - g[2] = 1; - g[3] = 1; - g[4] = c0x[0]; - g[5] = c0x[1]; - g[6] = c0x[2]; - g[7] = c0x[3]; - g[8] = c0x[0] * c0x[0] + b10[0]; - g[9] = c0x[1] * c0x[1] + b10[1]; - g[10] = c0x[2] * c0x[2] + b10[2]; - g[11] = c0x[3] * c0x[3] + b10[3]; - g[12] = cpx[0]; - g[13] = cpx[1]; - g[14] = cpx[2]; - g[15] = cpx[3]; - g[16] = cpx[0] * c0x[0] + b00[0]; - g[17] = cpx[1] * c0x[1] + b00[1]; - g[18] = cpx[2] * c0x[2] + b00[2]; - g[19] = cpx[3] * c0x[3] + b00[3]; - g[20] = c0x[0] * (g[16] + b00[0]) + b10[0] * cpx[0]; - g[21] = c0x[1] * (g[17] + b00[1]) + b10[1] * cpx[1]; - g[22] = c0x[2] * (g[18] + b00[2]) + b10[2] * cpx[2]; - g[23] = c0x[3] * (g[19] + b00[3]) + b10[3] * cpx[3]; - g[24] = 1; - g[25] = 1; - g[26] = 1; - g[27] = 1; - g[28] = c0y[0]; - g[29] = c0y[1]; - g[30] = c0y[2]; - g[31] = c0y[3]; - g[32] = c0y[0] * c0y[0] + b10[0]; - g[33] = c0y[1] * c0y[1] + b10[1]; - g[34] = c0y[2] * c0y[2] + b10[2]; - g[35] = c0y[3] * c0y[3] + b10[3]; - g[36] = cpy[0]; - g[37] = cpy[1]; - g[38] = cpy[2]; - g[39] = cpy[3]; - g[40] = cpy[0] * c0y[0] + b00[0]; - g[41] = cpy[1] * c0y[1] + b00[1]; - g[42] = cpy[2] * c0y[2] + b00[2]; - g[43] = cpy[3] * c0y[3] + b00[3]; - g[44] = c0y[0] * (g[40] + b00[0]) + b10[0] * cpy[0]; - g[45] = c0y[1] * (g[41] + b00[1]) + b10[1] * cpy[1]; - g[46] = c0y[2] * (g[42] + b00[2]) + b10[2] * cpy[2]; - g[47] = c0y[3] * (g[43] + b00[3]) + b10[3] * cpy[3]; - - - - - g[52] = c0z[0] * g[48]; - g[53] = c0z[1] * g[49]; - g[54] = c0z[2] * g[50]; - g[55] = c0z[3] * g[51]; - g[56] = c0z[0] * g[52] + b10[0] * g[48]; - g[57] = c0z[1] * g[53] + b10[1] * g[49]; - g[58] = c0z[2] * g[54] + b10[2] * g[50]; - g[59] = c0z[3] * g[55] + b10[3] * g[51]; - g[60] = cpz[0] * g[48]; - g[61] = cpz[1] * g[49]; - g[62] = cpz[2] * g[50]; - g[63] = cpz[3] * g[51]; - g[64] = cpz[0] * g[52] + b00[0] * g[48]; - g[65] = cpz[1] * g[53] + b00[1] * g[49]; - g[66] = cpz[2] * g[54] + b00[2] * g[50]; - g[67] = cpz[3] * g[55] + b00[3] * g[51]; - g[68] = c0z[0] * g[64] + b10[0] * g[60] + b00[0] * g[52]; - g[69] = c0z[1] * g[65] + b10[1] * g[61] + b00[1] * g[53]; - g[70] = c0z[2] * g[66] + b10[2] * g[62] + b00[2] * g[54]; - g[71] = c0z[3] * g[67] + b10[3] * g[63] + b00[3] * g[55]; -} - -static inline void _srg0_2d4d_2100(dtype *g, Rys2eT *bc, CINTEnvVars *envs) -{ - dtype *c0x = bc->c00x; - dtype *c0y = bc->c00y; - dtype *c0z = bc->c00z; - dtype *b10 = bc->b10; - dtype xixj = envs->rirj[0]; - dtype yiyj = envs->rirj[1]; - dtype zizj = envs->rirj[2]; - g[0] = 1; - g[1] = 1; - g[2] = 1; - g[3] = 1; - g[4] = c0x[0]; - g[5] = c0x[1]; - g[6] = c0x[2]; - g[7] = c0x[3]; - g[8] = c0x[0] * c0x[0] + b10[0]; - g[9] = c0x[1] * c0x[1] + b10[1]; - g[10] = c0x[2] * c0x[2] + b10[2]; - g[11] = c0x[3] * c0x[3] + b10[3]; - g[24] = g[8] * (xixj + c0x[0]) + c0x[0] * 2 * b10[0]; - g[25] = g[9] * (xixj + c0x[1]) + c0x[1] * 2 * b10[1]; - g[26] = g[10] * (xixj + c0x[2]) + c0x[2] * 2 * b10[2]; - g[27] = g[11] * (xixj + c0x[3]) + c0x[3] * 2 * b10[3]; - g[20] = c0x[0] * (xixj + c0x[0]) + b10[0]; - g[21] = c0x[1] * (xixj + c0x[1]) + b10[1]; - g[22] = c0x[2] * (xixj + c0x[2]) + b10[2]; - g[23] = c0x[3] * (xixj + c0x[3]) + b10[3]; - g[16] = xixj + c0x[0]; - g[17] = xixj + c0x[1]; - g[18] = xixj + c0x[2]; - g[19] = xixj + c0x[3]; - g[32] = 1; - g[33] = 1; - g[34] = 1; - g[35] = 1; - g[36] = c0y[0]; - g[37] = c0y[1]; - g[38] = c0y[2]; - g[39] = c0y[3]; - g[40] = c0y[0] * c0y[0] + b10[0]; - g[41] = c0y[1] * c0y[1] + b10[1]; - g[42] = c0y[2] * c0y[2] + b10[2]; - g[43] = c0y[3] * c0y[3] + b10[3]; - g[56] = g[40] * (yiyj + c0y[0]) + c0y[0] * 2 * b10[0]; - g[57] = g[41] * (yiyj + c0y[1]) + c0y[1] * 2 * b10[1]; - g[58] = g[42] * (yiyj + c0y[2]) + c0y[2] * 2 * b10[2]; - g[59] = g[43] * (yiyj + c0y[3]) + c0y[3] * 2 * b10[3]; - g[52] = c0y[0] * (yiyj + c0y[0]) + b10[0]; - g[53] = c0y[1] * (yiyj + c0y[1]) + b10[1]; - g[54] = c0y[2] * (yiyj + c0y[2]) + b10[2]; - g[55] = c0y[3] * (yiyj + c0y[3]) + b10[3]; - g[48] = yiyj + c0y[0]; - g[49] = yiyj + c0y[1]; - g[50] = yiyj + c0y[2]; - g[51] = yiyj + c0y[3]; - - - - - g[68] = c0z[0] * g[64]; - g[69] = c0z[1] * g[65]; - g[70] = c0z[2] * g[66]; - g[71] = c0z[3] * g[67]; - g[72] = c0z[0] * g[68] + b10[0] * g[64]; - g[73] = c0z[1] * g[69] + b10[1] * g[65]; - g[74] = c0z[2] * g[70] + b10[2] * g[66]; - g[75] = c0z[3] * g[71] + b10[3] * g[67]; - g[88] = g[72] * (zizj + c0z[0]) + 2 * b10[0] * g[68]; - g[89] = g[73] * (zizj + c0z[1]) + 2 * b10[1] * g[69]; - g[90] = g[74] * (zizj + c0z[2]) + 2 * b10[2] * g[70]; - g[91] = g[75] * (zizj + c0z[3]) + 2 * b10[3] * g[71]; - g[84] = g[68] * (zizj + c0z[0]) + b10[0] * g[64]; - g[85] = g[69] * (zizj + c0z[1]) + b10[1] * g[65]; - g[86] = g[70] * (zizj + c0z[2]) + b10[2] * g[66]; - g[87] = g[71] * (zizj + c0z[3]) + b10[3] * g[67]; - g[80] = g[64] * (zizj + c0z[0]); - g[81] = g[65] * (zizj + c0z[1]); - g[82] = g[66] * (zizj + c0z[2]); - g[83] = g[67] * (zizj + c0z[3]); -} - -static inline void _srg0_2d4d_3000(dtype *g, Rys2eT *bc, CINTEnvVars *envs) -{ - dtype *c0x = bc->c00x; - dtype *c0y = bc->c00y; - dtype *c0z = bc->c00z; - dtype *b10 = bc->b10; - g[0] = 1; - g[1] = 1; - g[2] = 1; - g[3] = 1; - g[4] = c0x[0]; - g[5] = c0x[1]; - g[6] = c0x[2]; - g[7] = c0x[3]; - g[8] = c0x[0] * c0x[0] + b10[0]; - g[9] = c0x[1] * c0x[1] + b10[1]; - g[10] = c0x[2] * c0x[2] + b10[2]; - g[11] = c0x[3] * c0x[3] + b10[3]; - g[12] = c0x[0] * (g[8] + 2 * b10[0]); - g[13] = c0x[1] * (g[9] + 2 * b10[1]); - g[14] = c0x[2] * (g[10] + 2 * b10[2]); - g[15] = c0x[3] * (g[11] + 2 * b10[3]); - g[16] = 1; - g[17] = 1; - g[18] = 1; - g[19] = 1; - g[20] = c0y[0]; - g[21] = c0y[1]; - g[22] = c0y[2]; - g[23] = c0y[3]; - g[24] = c0y[0] * c0y[0] + b10[0]; - g[25] = c0y[1] * c0y[1] + b10[1]; - g[26] = c0y[2] * c0y[2] + b10[2]; - g[27] = c0y[3] * c0y[3] + b10[3]; - g[28] = c0y[0] * (g[24] + 2 * b10[0]); - g[29] = c0y[1] * (g[25] + 2 * b10[1]); - g[30] = c0y[2] * (g[26] + 2 * b10[2]); - g[31] = c0y[3] * (g[27] + 2 * b10[3]); - - - - - g[36] = c0z[0] * g[32]; - g[37] = c0z[1] * g[33]; - g[38] = c0z[2] * g[34]; - g[39] = c0z[3] * g[35]; - g[40] = c0z[0] * g[36] + b10[0] * g[32]; - g[41] = c0z[1] * g[37] + b10[1] * g[33]; - g[42] = c0z[2] * g[38] + b10[2] * g[34]; - g[43] = c0z[3] * g[39] + b10[3] * g[35]; - g[44] = c0z[0] * g[40] + 2 * b10[0] * g[36]; - g[45] = c0z[1] * g[41] + 2 * b10[1] * g[37]; - g[46] = c0z[2] * g[42] + 2 * b10[2] * g[38]; - g[47] = c0z[3] * g[43] + 2 * b10[3] * g[39]; -} - -void CINTsrg0_2e_2d4d_unrolled(dtype *g, Rys2eT *bc, CINTEnvVars *envs) -{ - int type_ijkl = ((envs->li_ceil << 6) | (envs->lj_ceil << 4) | - (envs->lk_ceil << 2) | (envs->ll_ceil)); - switch (type_ijkl) { - case 0b00000000: _srg0_2d4d_0000(g, bc, envs); return; - case 0b00000001: _srg0_2d4d_0001(g, bc, envs); return; - case 0b00000010: _srg0_2d4d_0002(g, bc, envs); return; - case 0b00000011: _srg0_2d4d_0003(g, bc, envs); return; - case 0b00000100: _srg0_2d4d_0010(g, bc, envs); return; - case 0b00000101: _srg0_2d4d_0011(g, bc, envs); return; - case 0b00000110: _srg0_2d4d_0012(g, bc, envs); return; - case 0b00001000: _srg0_2d4d_0020(g, bc, envs); return; - case 0b00001001: _srg0_2d4d_0021(g, bc, envs); return; - case 0b00001100: _srg0_2d4d_0030(g, bc, envs); return; - case 0b00010000: _srg0_2d4d_0100(g, bc, envs); return; - case 0b00010001: _srg0_2d4d_0101(g, bc, envs); return; - case 0b00010010: _srg0_2d4d_0102(g, bc, envs); return; - case 0b00010100: _srg0_2d4d_0110(g, bc, envs); return; - case 0b00010101: _srg0_2d4d_0111(g, bc, envs); return; - case 0b00011000: _srg0_2d4d_0120(g, bc, envs); return; - case 0b00100000: _srg0_2d4d_0200(g, bc, envs); return; - case 0b00100001: _srg0_2d4d_0201(g, bc, envs); return; - case 0b00100100: _srg0_2d4d_0210(g, bc, envs); return; - case 0b00110000: _srg0_2d4d_0300(g, bc, envs); return; - case 0b01000000: _srg0_2d4d_1000(g, bc, envs); return; - case 0b01000001: _srg0_2d4d_1001(g, bc, envs); return; - case 0b01000010: _srg0_2d4d_1002(g, bc, envs); return; - case 0b01000100: _srg0_2d4d_1010(g, bc, envs); return; - case 0b01000101: _srg0_2d4d_1011(g, bc, envs); return; - case 0b01001000: _srg0_2d4d_1020(g, bc, envs); return; - case 0b01010000: _srg0_2d4d_1100(g, bc, envs); return; - case 0b01010001: _srg0_2d4d_1101(g, bc, envs); return; - case 0b01010100: _srg0_2d4d_1110(g, bc, envs); return; - case 0b01100000: _srg0_2d4d_1200(g, bc, envs); return; - case 0b10000000: _srg0_2d4d_2000(g, bc, envs); return; - case 0b10000001: _srg0_2d4d_2001(g, bc, envs); return; - case 0b10000100: _srg0_2d4d_2010(g, bc, envs); return; - case 0b10010000: _srg0_2d4d_2100(g, bc, envs); return; - case 0b11000000: _srg0_2d4d_3000(g, bc, envs); return; - } - //fprintf(stderr, "Dimension error for CINTg0_2e_lj2d4d: iklj = %d %d %d %d", - // (int)envs->li_ceil, (int)envs->lk_ceil, - // (int)envs->ll_ceil, (int)envs->lj_ceil); -} - -void CINTg0_2e_lj2d4d(dtype *g, Rys2eT *bc, CINTEnvVars *envs) -{ - CINTg0_2e_2d(g, bc, envs); - CINTg0_lj2d_4d(g, envs); -} - -void CINTg0_2e_kj2d4d(dtype *g, Rys2eT *bc, CINTEnvVars *envs) -{ - CINTg0_2e_2d(g, bc, envs); - CINTg0_kj2d_4d(g, envs); -} -void CINTg0_2e_ik2d4d(dtype *g, Rys2eT *bc, CINTEnvVars *envs) -{ - CINTg0_2e_2d(g, bc, envs); - CINTg0_ik2d_4d(g, envs); -} -void CINTg0_2e_il2d4d(dtype *g, Rys2eT *bc, CINTEnvVars *envs) -{ - CINTg0_2e_2d(g, bc, envs); - CINTg0_il2d_4d(g, envs); -} - - -FINT CINTg0_2e(dtype *g, dtype *rij, dtype *rkl, dtype cutoff, CINTEnvVars *envs) -{ - FINT irys; - FINT nroots = envs->nrys_roots; - dtype aij = envs->ai[0] + envs->aj[0]; - dtype akl = envs->ak[0] + envs->al[0]; - dtype a0, a1, fac1, x; - dtype u[MXRYSROOTS]; - dtype *w = g + envs->g_size * 2; - dtype xij_kl = rij[0] - rkl[0]; - dtype yij_kl = rij[1] - rkl[1]; - dtype zij_kl = rij[2] - rkl[2]; - dtype rr = xij_kl * xij_kl + yij_kl * yij_kl + zij_kl * zij_kl; - - a1 = aij * akl; - a0 = a1 / (aij + akl); - fac1 = sqrt(a0 / (a1 * a1 * a1)) * envs->fac[0]; - x = a0 * rr; - const dtype omega = envs->env[PTR_RANGE_OMEGA]; - dtype theta = 0; - if (omega == 0.) { - CINTrys_roots(nroots, x, u, w); - } else if (omega < 0.) { - - theta = omega * omega / (omega * omega + a0); - - - if (theta * x > cutoff || theta * x > EXPCUTOFF_SR) { - return 0; - } - int rorder = envs->rys_order; - if (rorder == nroots) { - CINTsr_rys_roots(nroots, x, sqrt(theta), u, w); - } else { - dtype sqrt_theta = -sqrt(theta); - CINTrys_roots(rorder, x, u, w); - CINTrys_roots(rorder, theta*x, u+rorder, w+rorder); - if (envs->g_size == 2) { - g[0] = 1; - g[1] = 1; - g[2] = 1; - g[3] = 1; - g[4] *= fac1; - g[5] *= fac1 * sqrt_theta; - return 1; - } - for (irys = rorder; irys < nroots; irys++) { - dtype ut = u[irys] * theta; - u[irys] = ut / (u[irys]+1.-ut); - w[irys] *= sqrt_theta; - } - } - } else { - - theta = omega * omega / (omega * omega + a0); - x *= theta; - fac1 *= sqrt(theta); - CINTrys_roots(nroots, x, u, w); - - for (irys = 0; irys < nroots; irys++) { - dtype ut = u[irys] * theta; - u[irys] = ut / (u[irys]+1.-ut); - } - } - if (envs->g_size == 1) { - g[0] = 1; - g[1] = 1; - g[2] *= fac1; - return 1; - } - - dtype u2, tmp1, tmp2, tmp3, tmp4, tmp5; - dtype rijrx = rij[0] - envs->rx_in_rijrx[0]; - dtype rijry = rij[1] - envs->rx_in_rijrx[1]; - dtype rijrz = rij[2] - envs->rx_in_rijrx[2]; - dtype rklrx = rkl[0] - envs->rx_in_rklrx[0]; - dtype rklry = rkl[1] - envs->rx_in_rklrx[1]; - dtype rklrz = rkl[2] - envs->rx_in_rklrx[2]; - Rys2eT bc; - dtype *b00 = bc.b00; - dtype *b10 = bc.b10; - dtype *b01 = bc.b01; - dtype *c00x = bc.c00x; - dtype *c00y = bc.c00y; - dtype *c00z = bc.c00z; - dtype *c0px = bc.c0px; - dtype *c0py = bc.c0py; - dtype *c0pz = bc.c0pz; - - for (irys = 0; irys < nroots; irys++) { - - u2 = a0 * u[irys]; - tmp4 = .5 / (u2 * (aij + akl) + a1); - tmp5 = u2 * tmp4; - tmp1 = 2. * tmp5; - tmp2 = tmp1 * akl; - tmp3 = tmp1 * aij; - b00[irys] = tmp5; - b10[irys] = tmp5 + tmp4 * akl; - b01[irys] = tmp5 + tmp4 * aij; - c00x[irys] = rijrx - tmp2 * xij_kl; - c00y[irys] = rijry - tmp2 * yij_kl; - c00z[irys] = rijrz - tmp2 * zij_kl; - c0px[irys] = rklrx + tmp3 * xij_kl; - c0py[irys] = rklry + tmp3 * yij_kl; - c0pz[irys] = rklrz + tmp3 * zij_kl; - w[irys] *= fac1; - } - - //(*envs->f_g0_2d4d)(g, &bc, envs); - if (version_f_g0_2d4d == 0){ CINTg0_2e_2d4d_unrolled(g, &bc, envs); } - else if (version_f_g0_2d4d == 1){ CINTsrg0_2e_2d4d_unrolled(g, &bc, envs); } - else if (version_f_g0_2d4d == 2){ CINTg0_2e_ik2d4d(g, &bc, envs); } - else if (version_f_g0_2d4d == 3){ CINTg0_2e_kj2d4d(g, &bc, envs); } - else if (version_f_g0_2d4d == 4){ CINTg0_2e_il2d4d(g, &bc, envs); } - else if (version_f_g0_2d4d == 5){ CINTg0_2e_lj2d4d(g, &bc, envs); } - - /*if (rys_order <= 2) { - envs->f_g0_2d4d = (void (*)(...))&CINTg0_2e_2d4d_unrolled; - version_f_g0_2d4d = 0 - if (rys_order != nrys_roots) { - envs->f_g0_2d4d = (void (*)(...))&CINTsrg0_2e_2d4d_unrolled; - version_f_g0_2d4d = 1 - } - } else if (kbase) { - if (ibase) { - envs->f_g0_2d4d = (void (*)(...))&CINTg0_2e_ik2d4d; - version_f_g0_2d4d = 2 - } else { - envs->f_g0_2d4d = (void (*)(...))&CINTg0_2e_kj2d4d; - version_f_g0_2d4d = 3 - } - } else { - if (ibase) { - envs->f_g0_2d4d = (void (*)(...))&CINTg0_2e_il2d4d; - version_f_g0_2d4d = 4 - } else { - envs->f_g0_2d4d = (void (*)(...))&CINTg0_2e_lj2d4d; - version_f_g0_2d4d = 5 - } - }*/ - - return 1; -} - - -void CINTnabla1i_2e(dtype *f, const dtype *g, - const FINT li, const FINT lj, const FINT lk, const FINT ll, - const CINTEnvVars *envs) -{ - FINT i, j, k, l, n, ptr; - const FINT di = envs->g_stride_i; - const FINT dk = envs->g_stride_k; - const FINT dl = envs->g_stride_l; - const FINT dj = envs->g_stride_j; - const FINT nroots = envs->nrys_roots; - const dtype ai2 = -2 * envs->ai[0]; - DEF_GXYZ(const dtype, g, gx, gy, gz); - DEF_GXYZ(dtype, f, fx, fy, fz); - - const dtype *p1x = gx - di; - const dtype *p1y = gy - di; - const dtype *p1z = gz - di; - const dtype *p2x = gx + di; - const dtype *p2y = gy + di; - const dtype *p2z = gz + di; - for (j = 0; j <= lj; j++) - for (l = 0; l <= ll; l++) - for (k = 0; k <= lk; k++) { - ptr = dj * j + dl * l + dk * k; - - for (n = ptr; n < ptr+nroots; n++) { - fx[n] = ai2 * p2x[n]; - fy[n] = ai2 * p2y[n]; - fz[n] = ai2 * p2z[n]; - } - ptr += di; - - for (i = 1; i <= li; i++) { - for (n = ptr; n < ptr+nroots; n++) { - fx[n] = i*p1x[n] + ai2*p2x[n]; - fy[n] = i*p1y[n] + ai2*p2y[n]; - fz[n] = i*p1z[n] + ai2*p2z[n]; - } - ptr += di; - } - } -} - - -void CINTnabla1j_2e(dtype *f, const dtype *g, - const FINT li, const FINT lj, const FINT lk, const FINT ll, - const CINTEnvVars *envs) -{ - FINT i, j, k, l, n, ptr; - const FINT di = envs->g_stride_i; - const FINT dk = envs->g_stride_k; - const FINT dl = envs->g_stride_l; - const FINT dj = envs->g_stride_j; - const FINT nroots = envs->nrys_roots; - const dtype aj2 = -2 * envs->aj[0]; - DEF_GXYZ(const dtype, g, gx, gy, gz); - DEF_GXYZ(dtype, f, fx, fy, fz); - - const dtype *p1x = gx - dj; - const dtype *p1y = gy - dj; - const dtype *p1z = gz - dj; - const dtype *p2x = gx + dj; - const dtype *p2y = gy + dj; - const dtype *p2z = gz + dj; - - for (l = 0; l <= ll; l++) { - for (k = 0; k <= lk; k++) { - ptr = dl * l + dk * k; - for (i = 0; i <= li; i++) { - for (n = ptr; n < ptr+nroots; n++) { - fx[n] = aj2 * p2x[n]; - fy[n] = aj2 * p2y[n]; - fz[n] = aj2 * p2z[n]; - } - ptr += di; - } - } } - - for (j = 1; j <= lj; j++) { - for (l = 0; l <= ll; l++) { - for (k = 0; k <= lk; k++) { - ptr = dj * j + dl * l + dk * k; - for (i = 0; i <= li; i++) { - for (n = ptr; n < ptr+nroots; n++) { - fx[n] = j*p1x[n] + aj2*p2x[n]; - fy[n] = j*p1y[n] + aj2*p2y[n]; - fz[n] = j*p1z[n] + aj2*p2z[n]; - } - ptr += di; - } - } } - } -} - - -void CINTnabla1k_2e(dtype *f, const dtype *g, - const FINT li, const FINT lj, const FINT lk, const FINT ll, - const CINTEnvVars *envs) -{ - FINT i, j, k, l, n, ptr; - const FINT di = envs->g_stride_i; - const FINT dk = envs->g_stride_k; - const FINT dl = envs->g_stride_l; - const FINT dj = envs->g_stride_j; - const FINT nroots = envs->nrys_roots; - const dtype ak2 = -2 * envs->ak[0]; - DEF_GXYZ(const dtype, g, gx, gy, gz); - DEF_GXYZ(dtype, f, fx, fy, fz); - - const dtype *p1x = gx - dk; - const dtype *p1y = gy - dk; - const dtype *p1z = gz - dk; - const dtype *p2x = gx + dk; - const dtype *p2y = gy + dk; - const dtype *p2z = gz + dk; - for (j = 0; j <= lj; j++) - for (l = 0; l <= ll; l++) { - ptr = dj * j + dl * l; - - for (i = 0; i <= li; i++) { - for (n = ptr; n < ptr+nroots; n++) { - fx[n] = ak2 * p2x[n]; - fy[n] = ak2 * p2y[n]; - fz[n] = ak2 * p2z[n]; - } - ptr += di; - } - - for (k = 1; k <= lk; k++) { - ptr = dj * j + dl * l + dk * k; - for (i = 0; i <= li; i++) { - for (n = ptr; n < ptr+nroots; n++) { - fx[n] = k*p1x[n] + ak2*p2x[n]; - fy[n] = k*p1y[n] + ak2*p2y[n]; - fz[n] = k*p1z[n] + ak2*p2z[n]; - } - ptr += di; - } - } - } -} - - -void CINTnabla1l_2e(dtype *f, const dtype *g, - const FINT li, const FINT lj, const FINT lk, const FINT ll, - const CINTEnvVars *envs) -{ - FINT i, j, k, l, n, ptr; - const FINT di = envs->g_stride_i; - const FINT dk = envs->g_stride_k; - const FINT dl = envs->g_stride_l; - const FINT dj = envs->g_stride_j; - const FINT nroots = envs->nrys_roots; - const dtype al2 = -2 * envs->al[0]; - DEF_GXYZ(const dtype, g, gx, gy, gz); - DEF_GXYZ(dtype, f, fx, fy, fz); - - const dtype *p1x = gx - dl; - const dtype *p1y = gy - dl; - const dtype *p1z = gz - dl; - const dtype *p2x = gx + dl; - const dtype *p2y = gy + dl; - const dtype *p2z = gz + dl; - for (j = 0; j <= lj; j++) { - - for (k = 0; k <= lk; k++) { - ptr = dj * j + dk * k; - for (i = 0; i <= li; i++) { - for (n = ptr; n < ptr+nroots; n++) { - fx[n] = al2 * p2x[n]; - fy[n] = al2 * p2y[n]; - fz[n] = al2 * p2z[n]; - } - ptr += di; - } - } - - for (l = 1; l <= ll; l++) { - for (k = 0; k <= lk; k++) { - ptr = dj * j + dl * l + dk * k; - for (i = 0; i <= li; i++, ptr += di) { - for (n = ptr; n < ptr+nroots; n++) { - fx[n] = l*p1x[n] + al2*p2x[n]; - fy[n] = l*p1y[n] + al2*p2y[n]; - fz[n] = l*p1z[n] + al2*p2z[n]; - } } - } - } - } -} - - -void CINTx1i_2e(dtype *f, const dtype *g, const dtype *ri, - const FINT li, const FINT lj, const FINT lk, const FINT ll, - const CINTEnvVars *envs) -{ - FINT i, j, k, l, n, ptr; - const FINT di = envs->g_stride_i; - const FINT dk = envs->g_stride_k; - const FINT dl = envs->g_stride_l; - const FINT dj = envs->g_stride_j; - const FINT nroots = envs->nrys_roots; - DEF_GXYZ(const dtype, g, gx, gy, gz); - DEF_GXYZ(dtype, f, fx, fy, fz); - - const dtype *p1x = gx + di; - const dtype *p1y = gy + di; - const dtype *p1z = gz + di; - for (j = 0; j <= lj; j++) - for (l = 0; l <= ll; l++) { - for (k = 0; k <= lk; k++) { - - ptr = dj * j + dl * l + dk * k; - for (i = 0; i <= li; i++) { - for (n = ptr; n < ptr+nroots; n++) { - fx[n] = p1x[n] + ri[0] * gx[n]; - fy[n] = p1y[n] + ri[1] * gy[n]; - fz[n] = p1z[n] + ri[2] * gz[n]; - } - ptr += di; - } - } } -} - - -void CINTx1j_2e(dtype *f, const dtype *g, const dtype *rj, - const FINT li, const FINT lj, const FINT lk, const FINT ll, - const CINTEnvVars *envs) -{ - FINT i, j, k, l, n, ptr; - const FINT di = envs->g_stride_i; - const FINT dk = envs->g_stride_k; - const FINT dl = envs->g_stride_l; - const FINT dj = envs->g_stride_j; - const FINT nroots = envs->nrys_roots; - DEF_GXYZ(const dtype, g, gx, gy, gz); - DEF_GXYZ(dtype, f, fx, fy, fz); - - const dtype *p1x = gx + dj; - const dtype *p1y = gy + dj; - const dtype *p1z = gz + dj; - for (j = 0; j <= lj; j++) - for (l = 0; l <= ll; l++) { - for (k = 0; k <= lk; k++) { - - ptr = dj * j + dl * l + dk * k; - for (i = 0; i <= li; i++) { - for (n = ptr; n < ptr+nroots; n++) { - fx[n] = p1x[n] + rj[0] * gx[n]; - fy[n] = p1y[n] + rj[1] * gy[n]; - fz[n] = p1z[n] + rj[2] * gz[n]; - } - ptr += di; - } - } } -} - - -void CINTx1k_2e(dtype *f, const dtype *g, const dtype *rk, - const FINT li, const FINT lj, const FINT lk, const FINT ll, - const CINTEnvVars *envs) -{ - FINT i, j, k, l, n, ptr; - const FINT di = envs->g_stride_i; - const FINT dk = envs->g_stride_k; - const FINT dl = envs->g_stride_l; - const FINT dj = envs->g_stride_j; - const FINT nroots = envs->nrys_roots; - DEF_GXYZ(const dtype, g, gx, gy, gz); - DEF_GXYZ(dtype, f, fx, fy, fz); - - const dtype *p1x = gx + dk; - const dtype *p1y = gy + dk; - const dtype *p1z = gz + dk; - for (j = 0; j <= lj; j++) - for (l = 0; l <= ll; l++) { - for (k = 0; k <= lk; k++) { - - ptr = dj * j + dl * l + dk * k; - for (i = 0; i <= li; i++) { - for (n = ptr; n < ptr+nroots; n++) { - fx[n] = p1x[n] + rk[0] * gx[n]; - fy[n] = p1y[n] + rk[1] * gy[n]; - fz[n] = p1z[n] + rk[2] * gz[n]; - } - ptr += di; - } - } } -} - - -void CINTx1l_2e(dtype *f, const dtype *g, const dtype *rl, - const FINT li, const FINT lj, const FINT lk, const FINT ll, - const CINTEnvVars *envs) -{ - FINT i, j, k, l, n, ptr; - const FINT di = envs->g_stride_i; - const FINT dk = envs->g_stride_k; - const FINT dl = envs->g_stride_l; - const FINT dj = envs->g_stride_j; - const FINT nroots = envs->nrys_roots; - DEF_GXYZ(const dtype, g, gx, gy, gz); - DEF_GXYZ(dtype, f, fx, fy, fz); - - const dtype *p1x = gx + dl; - const dtype *p1y = gy + dl; - const dtype *p1z = gz + dl; - for (j = 0; j <= lj; j++) - for (l = 0; l <= ll; l++) { - for (k = 0; k <= lk; k++) { - - ptr = dj * j + dl * l + dk * k; - for (i = 0; i <= li; i++) { - for (n = ptr; n < ptr+nroots; n++) { - fx[n] = p1x[n] + rl[0] * gx[n]; - fy[n] = p1y[n] + rl[1] * gy[n]; - fz[n] = p1z[n] + rl[2] * gz[n]; - } - ptr += di; - } - } } -} - - - -#include -//#include -#include -#include - -#define gctrg gout -#define gctrm gctr -#define mempty empty -#define m_ctr n_comp -#define ALIAS_ADDR_IF_EQUAL(x, y) \ - if (y##_ctr == 1) { \ - gctr##x = gctr##y; \ - x##empty = y##empty; \ - } else { \ - gctr##x = g1; \ - g1 += len##x; \ - } - -#define PRIM2CTR(ctrsymb, gp, ngp) \ - if (ctrsymb##_ctr > 1) {\ - if (*ctrsymb##empty) { \ - CINTprim_to_ctr_0(gctr##ctrsymb, gp, c##ctrsymb+ctrsymb##p, \ - ngp, ctrsymb##_prim, ctrsymb##_ctr, \ - non0ctr##ctrsymb[ctrsymb##p], \ - non0idx##ctrsymb+ctrsymb##p*ctrsymb##_ctr); \ - } else { \ - CINTprim_to_ctr_1(gctr##ctrsymb, gp, c##ctrsymb+ctrsymb##p, \ - ngp, ctrsymb##_prim, ctrsymb##_ctr, \ - non0ctr##ctrsymb[ctrsymb##p], \ - non0idx##ctrsymb+ctrsymb##p*ctrsymb##_ctr); \ - } \ - } \ - *ctrsymb##empty = 0 - -#define TRANSPOSE(a) \ - if (*empty) { \ - CINTdmat_transpose(gctr, a, nf*nc, n_comp); \ - *empty = 0; \ - } else { \ - CINTdplus_transpose(gctr, a, nf*nc, n_comp); \ - } \ - -FINT CINT2e_loop_nopt(dtype *gctr, CINTEnvVars *envs, dtype *cache, FINT *empty) -{ - FINT *shls = envs->shls; - FINT *bas = envs->bas; - dtype *env = envs->env; - FINT i_sh = shls[0]; - FINT j_sh = shls[1]; - FINT k_sh = shls[2]; - FINT l_sh = shls[3]; - FINT i_ctr = envs->x_ctr[0]; - FINT j_ctr = envs->x_ctr[1]; - FINT k_ctr = envs->x_ctr[2]; - FINT l_ctr = envs->x_ctr[3]; - FINT i_prim = bas(NPRIM_OF, i_sh); - FINT j_prim = bas(NPRIM_OF, j_sh); - FINT k_prim = bas(NPRIM_OF, k_sh); - FINT l_prim = bas(NPRIM_OF, l_sh); - - dtype *rk = envs->rk; - dtype *rl = envs->rl; - dtype *ai = env + bas(PTR_EXP, i_sh); - dtype *aj = env + bas(PTR_EXP, j_sh); - dtype *ak = env + bas(PTR_EXP, k_sh); - dtype *al = env + bas(PTR_EXP, l_sh); - dtype *ci = env + bas(PTR_COEFF, i_sh); - dtype *cj = env + bas(PTR_COEFF, j_sh); - dtype *ck = env + bas(PTR_COEFF, k_sh); - dtype *cl = env + bas(PTR_COEFF, l_sh); - dtype expcutoff = envs->expcutoff; - dtype rr_ij = SQUARE(envs->rirj); - dtype rr_kl = SQUARE(envs->rkrl); - //dtype *log_maxci, *log_maxcj, *log_maxck, *log_maxcl; - //PairData *pdata_base, *pdata_ij; - dtype *log_maxcj, *log_maxck, *log_maxcl; - PairData *pdata_ij; - - MALLOC(dtype, log_maxci); - MALLOC(PairData, pdata_base); - //MALLOC_INSTACK(log_maxci, i_prim+j_prim+k_prim+l_prim); - //MALLOC_INSTACK(pdata_base, i_prim*j_prim); - log_maxcj = log_maxci + i_prim; - log_maxck = log_maxcj + j_prim; - log_maxcl = log_maxck + k_prim; - CINTOpt_log_max_pgto_coeff(log_maxci, ci, i_prim, i_ctr); - CINTOpt_log_max_pgto_coeff(log_maxcj, cj, j_prim, j_ctr); - if (CINTset_pairdata(pdata_base, ai, aj, envs->ri, envs->rj, - log_maxci, log_maxcj, envs->li_ceil, envs->lj_ceil, - i_prim, j_prim, rr_ij, expcutoff, env)) { - return 0; - } - CINTOpt_log_max_pgto_coeff(log_maxck, ck, k_prim, k_ctr); - CINTOpt_log_max_pgto_coeff(log_maxcl, cl, l_prim, l_ctr); - - FINT n_comp = envs->ncomp_e1 * envs->ncomp_e2 * envs->ncomp_tensor; - size_t nf = envs->nf; - dtype fac1i, fac1j, fac1k, fac1l; - FINT ip, jp, kp, lp; - FINT _empty[5] = {1, 1, 1, 1, 1}; - FINT *iempty = _empty + 0; - FINT *jempty = _empty + 1; - FINT *kempty = _empty + 2; - FINT *lempty = _empty + 3; - FINT *gempty = _empty + 4; - - int lkl = envs->lk_ceil + envs->ll_ceil; - dtype akl, ekl, expijkl, ccekl, log_rr_kl, eijcutoff, cutoff; - dtype rkl[3]; - dtype *rij; - akl = ak[k_prim-1] + al[l_prim-1]; - log_rr_kl = 1.7 - 1.5 * approx_log(akl); - dtype omega = env[PTR_RANGE_OMEGA]; - if (omega < 0) { - - if (envs->rys_order > 1) { - dtype r_guess = 8.; - dtype omega2 = omega * omega; - int lij = envs->li_ceil + envs->lj_ceil; - if (lij > 0) { - dtype aij = ai[i_prim-1] + aj[j_prim-1]; - dtype dist_ij = sqrt(rr_ij); - dtype theta = omega2 / (omega2 + aij); - expcutoff += lij * approx_log( - (dist_ij+theta*r_guess+1.)/(dist_ij+1.)); - } - if (lkl > 0) { - dtype theta = omega2 / (omega2 + akl); - log_rr_kl += lkl * approx_log( - sqrt(rr_kl) + theta*r_guess + 1.); - } - } - } else { - if (lkl > 0) { - log_rr_kl += lkl * approx_log(sqrt(rr_kl) + 1.); - } - } - - //FINT *idx; - //MALLOC_INSTACK(idx, nf * 3); - MALLOC(FINT, idx); - CINTg2e_index_xyz(idx, envs); - - //FINT *non0ctri, *non0ctrj, *non0ctrk, *non0ctrl; - FINT *non0ctrj, *non0ctrk, *non0ctrl; - FINT *non0idxi, *non0idxj, *non0idxk, *non0idxl; - //MALLOC_INSTACK(non0ctri, i_prim+j_prim+k_prim+l_prim+i_prim*i_ctr+j_prim*j_ctr+k_prim*k_ctr+l_prim*l_ctr); - MALLOC(FINT, non0ctri); - non0ctrj = non0ctri + i_prim; - non0ctrk = non0ctrj + j_prim; - non0ctrl = non0ctrk + k_prim; - non0idxi = non0ctrl + l_prim; - non0idxj = non0idxi + i_prim*i_ctr; - non0idxk = non0idxj + j_prim*j_ctr; - non0idxl = non0idxk + k_prim*k_ctr; - CINTOpt_non0coeff_byshell(non0idxi, non0ctri, ci, i_prim, i_ctr); - CINTOpt_non0coeff_byshell(non0idxj, non0ctrj, cj, j_prim, j_ctr); - CINTOpt_non0coeff_byshell(non0idxk, non0ctrk, ck, k_prim, k_ctr); - CINTOpt_non0coeff_byshell(non0idxl, non0ctrl, cl, l_prim, l_ctr); - - FINT nc = i_ctr * j_ctr * k_ctr * l_ctr; - - size_t leng = envs->g_size * 3 * ((1<gbits)+1); - size_t lenl = nf * nc * n_comp; - size_t lenk = nf * i_ctr * j_ctr * k_ctr * n_comp; - size_t lenj = nf * i_ctr * j_ctr * n_comp; - size_t leni = nf * i_ctr * n_comp; - size_t len0 = nf * n_comp; - size_t len = leng + lenl + lenk + lenj + leni + len0; - //dtype *g; - //MALLOC_INSTACK(g, len); - MALLOC(dtype, g); - dtype *g1 = g + leng; - dtype *gout, *gctri, *gctrj, *gctrk, *gctrl; - ALIAS_ADDR_IF_EQUAL(l, m); - ALIAS_ADDR_IF_EQUAL(k, l); - ALIAS_ADDR_IF_EQUAL(j, k); - ALIAS_ADDR_IF_EQUAL(i, j); - ALIAS_ADDR_IF_EQUAL(g, i); - - for (lp = 0; lp < l_prim; lp++) { - envs->al[0] = al[lp]; - if (l_ctr == 1) { - fac1l = envs->common_factor * cl[lp]; - } else { - fac1l = envs->common_factor; - *kempty = 1; - } - for (kp = 0; kp < k_prim; kp++) { - akl = ak[kp] + al[lp]; - ekl = rr_kl * ak[kp] * al[lp] / akl; - ccekl = ekl - log_rr_kl - log_maxck[kp] - log_maxcl[lp]; - if (ccekl > expcutoff) { - goto k_contracted; - } - envs->ak[0] = ak[kp]; - rkl[0] = (ak[kp]*rk[0] + al[lp]*rl[0]) / akl; - rkl[1] = (ak[kp]*rk[1] + al[lp]*rl[1]) / akl; - rkl[2] = (ak[kp]*rk[2] + al[lp]*rl[2]) / akl; - eijcutoff = expcutoff - ccekl; - ekl = exp(-ekl); - - if (k_ctr == 1) { - fac1k = fac1l * ck[kp]; - } else { - fac1k = fac1l; - *jempty = 1; - } - - pdata_ij = pdata_base; - for (jp = 0; jp < j_prim; jp++) { - envs->aj[0] = aj[jp]; - if (j_ctr == 1) { - fac1j = fac1k * cj[jp]; - } else { - fac1j = fac1k; - *iempty = 1; - } - for (ip = 0; ip < i_prim; ip++, pdata_ij++) { - if (pdata_ij->cceij > eijcutoff) { - goto i_contracted; - } - envs->ai[0] = ai[ip]; - rij = pdata_ij->rij; - cutoff = eijcutoff - pdata_ij->cceij; - expijkl = pdata_ij->eij * ekl; - if (i_ctr == 1) { - fac1i = fac1j*ci[ip]*expijkl; - } else { - fac1i = fac1j*expijkl; - } - envs->fac[0] = fac1i; - // todo; - //if ((*envs->f_g0_2e)(g, rij, rkl, cutoff, envs)) { - // (*envs->f_gout)(gout, g, idx, envs, *gempty); - if (CINTg0_2e(g, rij, rkl, cutoff, envs)) { - if (WHICH_INTEGRAL == INT2E_SPH){ - CINTgout2e(gout, g, idx, envs, *gempty); - } - else if (WHICH_INTEGRAL == INT2E_IP1_SPH){ - CINTgout2e_int2e_ip1(gout, g, idx, envs, *gempty); - } - - PRIM2CTR(i, gout, len0); - } -i_contracted: ; - } - if (!*iempty) { - PRIM2CTR(j, gctri, leni); - } - } - if (!*jempty) { - PRIM2CTR(k, gctrj, lenj); - } -k_contracted: ; - } - if (!*kempty) { - PRIM2CTR(l, gctrk, lenk); - } - } - - if (n_comp > 1 && !*lempty) { - TRANSPOSE(gctrl); - } - return !*empty; -} - -#define COMMON_ENVS_AND_DECLARE \ - FINT *shls = envs->shls; \ - FINT *bas = envs->bas; \ - dtype *env = envs->env; \ - FINT i_sh = shls[0]; \ - FINT j_sh = shls[1]; \ - FINT k_sh = shls[2]; \ - FINT l_sh = shls[3]; \ - CINTOpt *opt = envs->opt; \ - if (opt->pairdata != NULL && \ - ((opt->pairdata[i_sh*opt->nbas+j_sh] == NOVALUE) || \ - (opt->pairdata[k_sh*opt->nbas+l_sh] == NOVALUE))) { \ - return 0; \ - } \ - FINT i_ctr = envs->x_ctr[0]; \ - FINT j_ctr = envs->x_ctr[1]; \ - FINT k_ctr = envs->x_ctr[2]; \ - FINT l_ctr = envs->x_ctr[3]; \ - FINT i_prim = bas(NPRIM_OF, i_sh); \ - FINT j_prim = bas(NPRIM_OF, j_sh); \ - FINT k_prim = bas(NPRIM_OF, k_sh); \ - FINT l_prim = bas(NPRIM_OF, l_sh); \ - dtype *ai = env + bas(PTR_EXP, i_sh); \ - dtype *aj = env + bas(PTR_EXP, j_sh); \ - dtype *ak = env + bas(PTR_EXP, k_sh); \ - dtype *al = env + bas(PTR_EXP, l_sh); \ - dtype *ci = env + bas(PTR_COEFF, i_sh); \ - dtype *cj = env + bas(PTR_COEFF, j_sh); \ - dtype *ck = env + bas(PTR_COEFF, k_sh); \ - dtype *cl = env + bas(PTR_COEFF, l_sh); \ - dtype expcutoff = envs->expcutoff; \ - dtype rr_ij = SQUARE(envs->rirj); \ - dtype rr_kl = SQUARE(envs->rkrl); \ - PairData *_pdata_ij, *_pdata_kl, *pdata_ij, *pdata_kl; \ - if (opt->pairdata != NULL) { \ - _pdata_ij = opt->pairdata[i_sh*opt->nbas+j_sh]; \ - _pdata_kl = opt->pairdata[k_sh*opt->nbas+l_sh]; \ - } else { \ - dtype *log_maxci = opt->log_max_coeff[i_sh]; \ - dtype *log_maxcj = opt->log_max_coeff[j_sh]; \ - MALLOC(PairData, _pdata_ij); \ - if (CINTset_pairdata(_pdata_ij, ai, aj, envs->ri, envs->rj, \ - log_maxci, log_maxcj, envs->li_ceil, envs->lj_ceil, \ - i_prim, j_prim, rr_ij, expcutoff, env)) { \ - return 0; \ - } \ - dtype *log_maxck = opt->log_max_coeff[k_sh]; \ - dtype *log_maxcl = opt->log_max_coeff[l_sh]; \ - _pdata_kl = _pdata_ij + i_prim*j_prim; \ - if (CINTset_pairdata(_pdata_kl, ak, al, envs->rk, envs->rl, \ - log_maxck, log_maxcl, envs->lk_ceil, envs->ll_ceil, \ - k_prim, l_prim, rr_kl, expcutoff, env)) { \ - return 0; \ - } \ - } \ - FINT n_comp = envs->ncomp_e1 * envs->ncomp_e2 * envs->ncomp_tensor; \ - size_t nf = envs->nf; \ - dtype fac1i, fac1j, fac1k, fac1l; \ - FINT ip, jp, kp, lp; \ - FINT _empty[5] = {1, 1, 1, 1, 1}; \ - FINT *iempty = _empty + 0; \ - FINT *jempty = _empty + 1; \ - FINT *kempty = _empty + 2; \ - FINT *lempty = _empty + 3; \ - FINT *gempty = _empty + 4; \ - FINT *non0ctri = opt->non0ctr[i_sh]; \ - FINT *non0ctrj = opt->non0ctr[j_sh]; \ - FINT *non0ctrk = opt->non0ctr[k_sh]; \ - FINT *non0ctrl = opt->non0ctr[l_sh]; \ - FINT *non0idxi = opt->sortedidx[i_sh]; \ - FINT *non0idxj = opt->sortedidx[j_sh]; \ - FINT *non0idxk = opt->sortedidx[k_sh]; \ - FINT *non0idxl = opt->sortedidx[l_sh]; \ - dtype expij, expkl, eijcutoff, eklcutoff, cutoff; \ - eklcutoff = expcutoff; \ - dtype *rij, *rkl; \ - FINT *idx = opt->index_xyz_array[envs->i_l*LMAX1*LMAX1*LMAX1 \ - +envs->j_l*LMAX1*LMAX1 \ - +envs->k_l*LMAX1 \ - +envs->l_l]; \ - if (idx == NULL) { \ - MALLOC(FINT, idx); \ - CINTg2e_index_xyz(idx, envs); \ - } - -#define ADJUST_CUTOFF \ - dtype omega = env[PTR_RANGE_OMEGA]; \ - if (omega < 0 && envs->rys_order > 1) { \ - dtype r_guess = 8.; \ - dtype omega2 = omega * omega; \ - int lij = envs->li_ceil + envs->lj_ceil; \ - int lkl = envs->lk_ceil + envs->ll_ceil; \ - if (lij > 0) { \ - dtype dist_ij = sqrt(rr_ij); \ - dtype aij = ai[i_prim-1] + aj[j_prim-1]; \ - dtype theta = omega2 / (omega2 + aij); \ - expcutoff += lij * approx_log( \ - (dist_ij+theta*r_guess+1.)/(dist_ij+1.)); \ - } \ - if (lkl > 0) { \ - dtype dist_kl = sqrt(rr_kl); \ - dtype akl = ak[k_prim-1] + al[l_prim-1]; \ - dtype theta = omega2 / (omega2 + akl); \ - expcutoff += lkl * approx_log( \ - (dist_kl+theta*r_guess+1.)/(dist_kl+1.)); \ - } \ - } - -#define SET_RIJ(I,J) \ - if (pdata_##I##J->cceij > e##I##J##cutoff) { \ - goto I##_contracted; } \ - envs->a##I[0] = a##I[I##p]; \ - exp##I##J = pdata_##I##J->eij; \ - r##I##J = pdata_##I##J->rij; - - -FINT CINT2e_1111_loop(dtype *gctr, CINTEnvVars *envs, dtype *cache, FINT *empty) -{ - COMMON_ENVS_AND_DECLARE; - ADJUST_CUTOFF; - FINT nc = 1; - size_t leng = envs->g_size * 3 * ((1<gbits)+1); - size_t len0 = nf * n_comp; - size_t len = leng + len0; - dtype *gout; - //dtype *g; - //MALLOC_INSTACK(g, len); - MALLOC(dtype, g); - if (n_comp == 1) { - gout = gctr; - gempty = empty; - } else { - gout = g + leng; - } - - pdata_kl = _pdata_kl; - for (lp = 0; lp < l_prim; lp++) { - envs->al[0] = al[lp]; - fac1l = envs->common_factor * cl[lp]; - for (kp = 0; kp < k_prim; kp++, pdata_kl++) { - SET_RIJ(k, l); - fac1k = fac1l * ck[kp]; - eijcutoff = eklcutoff - pdata_kl->cceij; - pdata_ij = _pdata_ij; - for (jp = 0; jp < j_prim; jp++) { - envs->aj[0] = aj[jp]; - fac1j = fac1k * cj[jp]; - for (ip = 0; ip < i_prim; ip++, pdata_ij++) { - SET_RIJ(i, j); - fac1i = fac1j*ci[ip]*expij*expkl; - envs->fac[0] = fac1i; - cutoff = eijcutoff - pdata_ij->cceij; - if ((*envs->f_g0_2e)(g, rij, rkl, cutoff, envs)) { - (*envs->f_gout)(gout, g, idx, envs, *gempty); - *gempty = 0; - } -i_contracted: ; - } - } -k_contracted: ; - } - } - - if (n_comp > 1 && !*gempty) { - TRANSPOSE(gout); - } - return !*empty; -} - - -FINT CINT2e_n111_loop(dtype *gctr, CINTEnvVars *envs, dtype *cache, FINT *empty) -{ - COMMON_ENVS_AND_DECLARE; - ADJUST_CUTOFF; - FINT nc = i_ctr; - size_t leng = envs->g_size * 3 * ((1<gbits)+1); - size_t leni = nf * i_ctr * n_comp; - size_t len0 = nf * n_comp; - size_t len = leng + leni + len0; - //dtype *g; - //MALLOC_INSTACK(g, len); - MALLOC(dtype, g); - dtype *g1 = g + leng; - dtype *gout, *gctri; - ALIAS_ADDR_IF_EQUAL(i, m); - gout = g1; - - pdata_kl = _pdata_kl; - for (lp = 0; lp < l_prim; lp++) { - envs->al[0] = al[lp]; - fac1l = envs->common_factor * cl[lp]; - for (kp = 0; kp < k_prim; kp++, pdata_kl++) { - SET_RIJ(k, l); - fac1k = fac1l * ck[kp]; - eijcutoff = eklcutoff - pdata_kl->cceij; - pdata_ij = _pdata_ij; - for (jp = 0; jp < j_prim; jp++) { - envs->aj[0] = aj[jp]; - fac1j = fac1k * cj[jp]; - for (ip = 0; ip < i_prim; ip++, pdata_ij++) { - if (pdata_ij->cceij > eijcutoff) { - goto i_contracted; - } - SET_RIJ(i, j); - cutoff = eijcutoff - pdata_ij->cceij; - fac1i = fac1j*expij*expkl; - envs->fac[0] = fac1i; - if ((*envs->f_g0_2e)(g, rij, rkl, cutoff, envs)) { - (*envs->f_gout)(gout, g, idx, envs, 1); - PRIM2CTR(i, gout, len0); - } -i_contracted: ; - } - } -k_contracted: ; - } - } - - if (n_comp > 1 && !*iempty) { - TRANSPOSE(gctri); - } - return !*empty; -} - - -FINT CINT2e_1n11_loop(dtype *gctr, CINTEnvVars *envs, dtype *cache, FINT *empty) -{ - //return 0; - COMMON_ENVS_AND_DECLARE; - ADJUST_CUTOFF; - FINT nc = j_ctr; - size_t leng = envs->g_size * 3 * ((1<gbits)+1); - size_t lenj = nf * j_ctr * n_comp; - size_t len0 = nf * n_comp; - size_t len = leng + lenj + len0; - //dtype *g; - //MALLOC_INSTACK(g, len); - MALLOC(dtype, g); - dtype *g1 = g + leng; - dtype *gout, *gctrj; - ALIAS_ADDR_IF_EQUAL(j, m); - gout = g1; - - pdata_kl = _pdata_kl; - for (lp = 0; lp < l_prim; lp++) { - envs->al[0] = al[lp]; - fac1l = envs->common_factor * cl[lp]; - for (kp = 0; kp < k_prim; kp++, pdata_kl++) { - SET_RIJ(k, l); - fac1k = fac1l * ck[kp]; - eijcutoff = eklcutoff - pdata_kl->cceij; - pdata_ij = _pdata_ij; - for (jp = 0; jp < j_prim; jp++) { - envs->aj[0] = aj[jp]; - fac1j = fac1k; - *iempty = 1; - for (ip = 0; ip < i_prim; ip++, pdata_ij++) { - SET_RIJ(i, j); - cutoff = eijcutoff - pdata_ij->cceij; - fac1i = fac1j*ci[ip]*expij*expkl; - envs->fac[0] = fac1i; - if ((*envs->f_g0_2e)(g, rij, rkl, cutoff, envs)) { - (*envs->f_gout)(gout, g, idx, envs, *iempty); - *iempty = 0; - } -i_contracted: ; - } - if (!*iempty) { - PRIM2CTR(j, gout, len0); - } - } -k_contracted: ; - } - } - - if (n_comp > 1 && !*jempty) { - TRANSPOSE(gctrj); - } - return !*empty; -} - - -FINT CINT2e_11n1_loop(dtype *gctr, CINTEnvVars *envs, dtype *cache, FINT *empty) -{ - //return 0; - COMMON_ENVS_AND_DECLARE; - ADJUST_CUTOFF; - FINT nc = k_ctr; - size_t leng = envs->g_size * 3 * ((1<gbits)+1); - size_t lenk = nf * k_ctr * n_comp; - size_t len0 = nf * n_comp; - size_t len = leng + lenk + len0; - //dtype *g; - //MALLOC_INSTACK(g, len); - MALLOC(dtype, g); - dtype *g1 = g + leng; - dtype *gout, *gctrk; - ALIAS_ADDR_IF_EQUAL(k, m); - gout = g1; - - pdata_kl = _pdata_kl; - for (lp = 0; lp < l_prim; lp++) { - envs->al[0] = al[lp]; - fac1l = envs->common_factor * cl[lp]; - for (kp = 0; kp < k_prim; kp++, pdata_kl++) { - SET_RIJ(k, l); - fac1k = fac1l; - eijcutoff = eklcutoff - pdata_kl->cceij; - pdata_ij = _pdata_ij; - *jempty = 1; - for (jp = 0; jp < j_prim; jp++) { - envs->aj[0] = aj[jp]; - fac1j = fac1k * cj[jp]; - for (ip = 0; ip < i_prim; ip++, pdata_ij++) { - SET_RIJ(i, j); - cutoff = eijcutoff - pdata_ij->cceij; - fac1i = fac1j*ci[ip]*expij*expkl; - envs->fac[0] = fac1i; - if ((*envs->f_g0_2e)(g, rij, rkl, cutoff, envs)) { - (*envs->f_gout)(gout, g, idx, envs, *jempty); - *jempty = 0; - } -i_contracted: ; - } - } - if (!*jempty) { - PRIM2CTR(k, gout, len0); - } -k_contracted: ; - } - } - - if (n_comp > 1 && !*kempty) { - TRANSPOSE(gctrk); - } - return !*empty; -} - - -FINT CINT2e_111n_loop(dtype *gctr, CINTEnvVars *envs, dtype *cache, FINT *empty) -{ - //return 0; - COMMON_ENVS_AND_DECLARE; - ADJUST_CUTOFF; - FINT nc = l_ctr; - size_t leng = envs->g_size * 3 * ((1<gbits)+1); - size_t lenl = nf * l_ctr * n_comp; - size_t len0 = nf * n_comp; - size_t len = leng + lenl + len0; - //dtype *g; - //MALLOC_INSTACK(g, len); - MALLOC(dtype, g); - dtype *g1 = g + leng; - dtype *gout, *gctrl; - ALIAS_ADDR_IF_EQUAL(l, m); - gout = g1; - - pdata_kl = _pdata_kl; - for (lp = 0; lp < l_prim; lp++) { - envs->al[0] = al[lp]; - fac1l = envs->common_factor; - *kempty = 1; - for (kp = 0; kp < k_prim; kp++, pdata_kl++) { - SET_RIJ(k, l); - fac1k = fac1l * ck[kp]; - eijcutoff = eklcutoff - pdata_kl->cceij; - pdata_ij = _pdata_ij; - for (jp = 0; jp < j_prim; jp++) { - envs->aj[0] = aj[jp]; - fac1j = fac1k * cj[jp]; - for (ip = 0; ip < i_prim; ip++, pdata_ij++) { - SET_RIJ(i, j); - cutoff = eijcutoff - pdata_ij->cceij; - fac1i = fac1j*ci[ip]*expij*expkl; - envs->fac[0] = fac1i; - if ((*envs->f_g0_2e)(g, rij, rkl, cutoff, envs)) { - (*envs->f_gout)(gout, g, idx, envs, *kempty); - *kempty = 0; - } -i_contracted: ; - } - } -k_contracted: ; - } - if (!*kempty) { - PRIM2CTR(l, gout, len0); - } - } - - if (n_comp > 1 && !*lempty) { - TRANSPOSE(gctrl); - } - return !*empty; -} - -FINT CINT2e_loop(dtype *gctr, CINTEnvVars *envs, dtype *cache, FINT *empty) -{ - //return 0; - COMMON_ENVS_AND_DECLARE; - ADJUST_CUTOFF; - FINT nc = i_ctr * j_ctr * k_ctr * l_ctr; - size_t leng = envs->g_size * 3 * ((1<gbits)+1); - size_t lenl = nf * nc * n_comp; - size_t lenk = nf * i_ctr * j_ctr * k_ctr * n_comp; - size_t lenj = nf * i_ctr * j_ctr * n_comp; - size_t leni = nf * i_ctr * n_comp; - size_t len0 = nf * n_comp; - size_t len = leng + lenl + lenk + lenj + leni + len0; - //dtype *g; - //MALLOC_INSTACK(g, len); - MALLOC(dtype, g); - dtype *g1 = g + leng; - dtype *gout, *gctri, *gctrj, *gctrk, *gctrl; - - ALIAS_ADDR_IF_EQUAL(l, m); - ALIAS_ADDR_IF_EQUAL(k, l); - ALIAS_ADDR_IF_EQUAL(j, k); - ALIAS_ADDR_IF_EQUAL(i, j); - ALIAS_ADDR_IF_EQUAL(g, i); - - pdata_kl = _pdata_kl; - for (lp = 0; lp < l_prim; lp++) { - envs->al[0] = al[lp]; - if (l_ctr == 1) { - fac1l = envs->common_factor * cl[lp]; - } else { - fac1l = envs->common_factor; - *kempty = 1; - } - for (kp = 0; kp < k_prim; kp++, pdata_kl++) { - - if (pdata_kl->cceij > eklcutoff) { - goto k_contracted; - } - envs->ak[0] = ak[kp]; - expkl = pdata_kl->eij; - rkl = pdata_kl->rij; - eijcutoff = eklcutoff - pdata_kl->cceij; - - if (k_ctr == 1) { - fac1k = fac1l * ck[kp]; - } else { - fac1k = fac1l; - *jempty = 1; - } - - pdata_ij = _pdata_ij; - for (jp = 0; jp < j_prim; jp++) { - envs->aj[0] = aj[jp]; - if (j_ctr == 1) { - fac1j = fac1k * cj[jp]; - } else { - fac1j = fac1k; - *iempty = 1; - } - for (ip = 0; ip < i_prim; ip++, pdata_ij++) { - - if (pdata_ij->cceij > eijcutoff) { - goto i_contracted; - } - envs->ai[0] = ai[ip]; - expij = pdata_ij->eij; - rij = pdata_ij->rij; - - cutoff = eijcutoff - pdata_ij->cceij; - if (i_ctr == 1) { - fac1i = fac1j*ci[ip] * expij*expkl; - } else { - fac1i = fac1j * expij*expkl; - } - envs->fac[0] = fac1i; - if ((*envs->f_g0_2e)(g, rij, rkl, cutoff, envs)) { - (*envs->f_gout)(gout, g, idx, envs, *gempty); - PRIM2CTR(i, gout, len0); - } -i_contracted: ; - } - if (!*iempty) { - PRIM2CTR(j, gctri, leni); - } - } - if (!*jempty) { - PRIM2CTR(k, gctrj, lenj); - } -k_contracted: ; - } - if (!*kempty) { - PRIM2CTR(l, gctrk, lenk); - } - } - - if (n_comp > 1 && !*lempty) { - TRANSPOSE(gctrl); - } - return !*empty; -} - -static FINT (*CINTf_2e_loop[16])(dtype *, CINTEnvVars *, dtype *, FINT *) = { - CINT2e_loop, - CINT2e_loop, - CINT2e_loop, - CINT2e_loop, - CINT2e_loop, - CINT2e_loop, - CINT2e_loop, - CINT2e_n111_loop, - CINT2e_loop, - CINT2e_loop, - CINT2e_loop, - CINT2e_1n11_loop, - CINT2e_loop, - CINT2e_11n1_loop, - CINT2e_111n_loop, - CINT2e_1111_loop, -}; - -#define PAIRDATA_NON0IDX_SIZE(ps) \ - FINT *bas = envs->bas; \ - FINT *shls = envs->shls; \ - FINT i_prim = bas(NPRIM_OF, shls[0]); \ - FINT j_prim = bas(NPRIM_OF, shls[1]); \ - FINT k_prim = bas(NPRIM_OF, shls[2]); \ - FINT l_prim = bas(NPRIM_OF, shls[3]); \ - size_t ps = ((i_prim*j_prim + k_prim*l_prim) * 5 \ - + i_prim * x_ctr[0] \ - + j_prim * x_ctr[1] \ - + k_prim * x_ctr[2] \ - + l_prim * x_ctr[3] \ - +(i_prim+j_prim+k_prim+l_prim)*2 + nf*3); - -//acint -CACHE_SIZE_T CINT2e_drv(dtype *out, FINT *dims, CINTEnvVars *envs, CINTOpt *opt, - dtype *cache)//, void (*f_c2s)(dtype *opij, dtype *gctr, FINT *dims, CINTEnvVars *envs, dtype *cache)) -{ - FINT *x_ctr = envs->x_ctr; - size_t nf = envs->nf; - size_t nc = nf * x_ctr[0] * x_ctr[1] * x_ctr[2] * x_ctr[3]; - FINT n_comp = envs->ncomp_e1 * envs->ncomp_e2 * envs->ncomp_tensor; - - /*if (out == NULL) { // warning - PAIRDATA_NON0IDX_SIZE(pdata_size); - size_t leng = envs->g_size*3*((1<gbits)+1); - size_t len0 = nf*n_comp; - size_t cache_size = MAX(leng+len0+nc*n_comp*3 + pdata_size, - nc*n_comp+nf*4); -#if !defined(I8) && !defined(CACHE_SIZE_I8) - if (cache_size >= INT32_MAX) { - //fprintf(stderr, "CINT2e_drv cache_size overflow: " - // "cache_size %zu > %d, nf %zu, nc %zu, n_comp %d\n", - // cache_size, INT32_MAX, nf, nc, (int)n_comp); - cache_size = 0; - } -#endif - return cache_size; - }*/ - dtype stack[128]; - /*dtype *stack = NULL; - if (cache == NULL) { - PAIRDATA_NON0IDX_SIZE(pdata_size); - size_t leng = envs->g_size*3*((1<gbits)+1); - size_t len0 = nf*n_comp; - size_t cache_size = MAX(leng+len0+nc*n_comp*3 + pdata_size, - nc*n_comp+nf*4); - printf("cint2e -> cache_size %d\n", (int)cache_size); - - - #ifdef __cplusplus - stack = new dtype[128]; - #else - stack = malloc(sizeof(dtype)*cache_size); - #endif - cache = stack; - }*/ - //dtype *gctr; - //MALLOC_INSTACK(gctr, nc*n_comp); - //MALLOC(dtype, gctr); - dtype gctr[128]; - - FINT n; - FINT empty = 1; - /*if (opt != NULL) { // WARNING - printf("ASD\n"); - envs->opt = opt; - n = ((x_ctr[0]==1) << 3) + ((x_ctr[1]==1) << 2) - + ((x_ctr[2]==1) << 1) + (x_ctr[3]==1); - CINTf_2e_loop[n](gctr, envs, cache, &empty); - } else {*/ - CINT2e_loop_nopt(gctr, envs, cache, &empty); - //} - - //return !empty; //skip need for allthe translation (memory expensive) - - FINT counts[4]; - //if (f_c2s == &c2s_sph_2e1) { - counts[0] = (envs->i_l*2+1) * x_ctr[0]; - counts[1] = (envs->j_l*2+1) * x_ctr[1]; - counts[2] = (envs->k_l*2+1) * x_ctr[2]; - counts[3] = (envs->l_l*2+1) * x_ctr[3]; - /*} else { - counts[0] = envs->nfi * x_ctr[0]; - counts[1] = envs->nfj * x_ctr[1]; - counts[2] = envs->nfk * x_ctr[2]; - counts[3] = envs->nfl * x_ctr[3]; - }*/ - if (dims == NULL) { - dims = counts; - } - FINT nout = dims[0] * dims[1] * dims[2] * dims[3]; - if (!empty) { - for (n = 0; n < n_comp; n++) { - //(*f_c2s)(out+nout*n, gctr+nc*n, dims, envs, cache); - // this is the one taking ~500kb/tile in code. - // ideally, we'd store this only on say 10 tiles and have them do all of theese. - c2s_sph_2e1(out+nout*n, gctr+nc*n, dims, envs, cache); // warning - } - } else { - for (n = 0; n < n_comp; n++) { - c2s_dset0(out+nout*n, dims, counts); - } - } - /*if (stack != NULL) { - //free(stack); - }*/ - return !empty; -} - -#ifdef __cplusplus -CACHE_SIZE_T CINT2e_spinor_drv(dtype *out, FINT *dims, CINTEnvVars *envs, CINTOpt *opt, - dtype *cache, void (*f_e1_c2s)(...), void (*f_e2_c2s)(...)) -#else -CACHE_SIZE_T CINT2e_spinor_drv(dtype *out, FINT *dims, CINTEnvVars *envs, CINTOpt *opt, - dtype *cache, void (*f_e1_c2s)(), void (*f_e2_c2s)()) -#endif -{ - return 0; - FINT *shls = envs->shls; - FINT *bas = envs->bas; - FINT counts[4]; - counts[0] = CINTcgto_spinor(shls[0], bas); - counts[1] = CINTcgto_spinor(shls[1], bas); - counts[2] = CINTcgto_spinor(shls[2], bas); - counts[3] = CINTcgto_spinor(shls[3], bas); - FINT *x_ctr = envs->x_ctr; - size_t nf = envs->nf; - size_t nc = nf * x_ctr[0] * x_ctr[1] * x_ctr[2] * x_ctr[3]; - FINT n_comp = envs->ncomp_e1 * envs->ncomp_e2 * envs->ncomp_tensor; - FINT n1 = counts[0] * envs->nfk * x_ctr[2] - * envs->nfl * x_ctr[3] * counts[1]; - if (out == NULL) { - PAIRDATA_NON0IDX_SIZE(pdata_size); - size_t leng = envs->g_size*3*((1<gbits)+1); - size_t len0 = nf*n_comp; - size_t cache_size = MAX(leng+len0+nc*n_comp*3 + pdata_size, - nc*n_comp + n1*envs->ncomp_e2*OF_CMPLX - + nf*32*OF_CMPLX); -#if !defined(I8) && !defined(CACHE_SIZE_I8) - if (cache_size >= INT32_MAX) { - //fprintf(stderr, "CINT2e_drv cache_size overflow: " - // "cache_size %zu > %d, nf %zu, nc %zu, n_comp %d\n", - // cache_size, INT32_MAX, nf, nc, (int)n_comp); - cache_size = 0; - } -#endif - return cache_size; - } - dtype *stack = NULL; - if (cache == NULL) { - PAIRDATA_NON0IDX_SIZE(pdata_size); - size_t leng = envs->g_size*3*((1<gbits)+1); - size_t len0 = nf*n_comp; - size_t cache_size = MAX(leng+len0+nc*n_comp*3 + pdata_size, - nc*n_comp + n1*envs->ncomp_e2*OF_CMPLX - + nf*32*OF_CMPLX); - #ifdef __cplusplus - stack = new dtype[128]; - #else - stack = malloc(sizeof(dtype)*cache_size); - #endif - cache = stack; - } - dtype *gctr; - MALLOC_INSTACK(gctr, nc*n_comp); - - FINT n, m; - FINT empty = 1; - if (opt != NULL) { - envs->opt = opt; - n = ((x_ctr[0]==1) << 3) + ((x_ctr[1]==1) << 2) - + ((x_ctr[2]==1) << 1) + (x_ctr[3]==1); - CINTf_2e_loop[n](gctr, envs, cache, &empty); - } else { - CINT2e_loop_nopt(gctr, envs, cache, &empty); - } - - if (dims == NULL) { - dims = counts; - } - FINT nout = dims[0] * dims[1] * dims[2] * dims[3]; - if (!empty) { - dtype *opij; - MALLOC_INSTACK(opij, n1*envs->ncomp_e2); - for (n = 0; n < envs->ncomp_tensor; n++) { - for (m = 0; m < envs->ncomp_e2; m++) { - (*f_e1_c2s)(opij+n1*m, gctr, dims, envs, cache); - gctr += nc * envs->ncomp_e1; - } - (*f_e2_c2s)(out+nout*n, opij, dims, envs, cache); - } - } else { - for (n = 0; n < envs->ncomp_tensor; n++) { - c2s_zset0(out+nout*n, dims, counts); - } - } - if (stack != NULL) { - //free(stack); - } - return !empty; -} - - -void CINTgout2e(dtype *gout, dtype *g, FINT *idx, - CINTEnvVars *envs, FINT gout_empty) -{ - FINT nf = envs->nf; - FINT i, ix, iy, iz, n; - dtype s; - - if (gout_empty) { - switch (envs->nrys_roots) { - case 1: - for (n = 0; n < nf; n++, idx+=3) { - ix = idx[0]; - iy = idx[1]; - iz = idx[2]; - gout[n] = g[ix] * g[iy] * g[iz]; - } - break; - case 2: - for (n = 0; n < nf; n++, idx+=3) { - ix = idx[0]; - iy = idx[1]; - iz = idx[2]; - gout[n] = g[ix ] * g[iy ] * g[iz ] - + g[ix+1] * g[iy+1] * g[iz+1]; - } - break; - case 3: - for (n = 0; n < nf; n++, idx+=3) { - ix = idx[0]; - iy = idx[1]; - iz = idx[2]; - gout[n] = g[ix ] * g[iy ] * g[iz ] - + g[ix+1] * g[iy+1] * g[iz+1] - + g[ix+2] * g[iy+2] * g[iz+2]; - } - break; - case 4: - for (n = 0; n < nf; n++, idx+=3) { - ix = idx[0]; - iy = idx[1]; - iz = idx[2]; - gout[n] = g[ix ] * g[iy ] * g[iz ] - + g[ix+1] * g[iy+1] * g[iz+1] - + g[ix+2] * g[iy+2] * g[iz+2] - + g[ix+3] * g[iy+3] * g[iz+3]; - } - break; - case 5: - for (n = 0; n < nf; n++, idx+=3) { - ix = idx[0]; - iy = idx[1]; - iz = idx[2]; - gout[n] = g[ix ] * g[iy ] * g[iz ] - + g[ix+1] * g[iy+1] * g[iz+1] - + g[ix+2] * g[iy+2] * g[iz+2] - + g[ix+3] * g[iy+3] * g[iz+3] - + g[ix+4] * g[iy+4] * g[iz+4]; - } - break; - case 6: - for (n = 0; n < nf; n++, idx+=3) { - ix = idx[0]; - iy = idx[1]; - iz = idx[2]; - gout[n] = g[ix ] * g[iy ] * g[iz ] - + g[ix+1] * g[iy+1] * g[iz+1] - + g[ix+2] * g[iy+2] * g[iz+2] - + g[ix+3] * g[iy+3] * g[iz+3] - + g[ix+4] * g[iy+4] * g[iz+4] - + g[ix+5] * g[iy+5] * g[iz+5]; - } - break; - case 7: - for (n = 0; n < nf; n++, idx+=3) { - ix = idx[0]; - iy = idx[1]; - iz = idx[2]; - gout[n] = g[ix ] * g[iy ] * g[iz ] - + g[ix+1] * g[iy+1] * g[iz+1] - + g[ix+2] * g[iy+2] * g[iz+2] - + g[ix+3] * g[iy+3] * g[iz+3] - + g[ix+4] * g[iy+4] * g[iz+4] - + g[ix+5] * g[iy+5] * g[iz+5] - + g[ix+6] * g[iy+6] * g[iz+6]; - } - break; - case 8: - for (n = 0; n < nf; n++, idx+=3) { - ix = idx[0]; - iy = idx[1]; - iz = idx[2]; - gout[n] = g[ix ] * g[iy ] * g[iz ] - + g[ix+1] * g[iy+1] * g[iz+1] - + g[ix+2] * g[iy+2] * g[iz+2] - + g[ix+3] * g[iy+3] * g[iz+3] - + g[ix+4] * g[iy+4] * g[iz+4] - + g[ix+5] * g[iy+5] * g[iz+5] - + g[ix+6] * g[iy+6] * g[iz+6] - + g[ix+7] * g[iy+7] * g[iz+7]; - } - break; - default: - for (n = 0; n < nf; n++, idx+=3) { - ix = idx[0]; - iy = idx[1]; - iz = idx[2]; - s = 0; - for (i = 0; i < envs->nrys_roots; i++) { - s += g[ix+i] * g[iy+i] * g[iz+i]; - } - gout[n] = s; - } - break; - } - } else { - switch (envs->nrys_roots) { - case 1: - for (n = 0; n < nf; n++, idx+=3) { - ix = idx[0]; - iy = idx[1]; - iz = idx[2]; - gout[n] += g[ix] * g[iy] * g[iz]; - } - break; - case 2: - for (n = 0; n < nf; n++, idx+=3) { - ix = idx[0]; - iy = idx[1]; - iz = idx[2]; - gout[n] +=g[ix ] * g[iy ] * g[iz ] - + g[ix+1] * g[iy+1] * g[iz+1]; - } - break; - case 3: - for (n = 0; n < nf; n++, idx+=3) { - ix = idx[0]; - iy = idx[1]; - iz = idx[2]; - gout[n] +=g[ix ] * g[iy ] * g[iz ] - + g[ix+1] * g[iy+1] * g[iz+1] - + g[ix+2] * g[iy+2] * g[iz+2]; - } - break; - case 4: - for (n = 0; n < nf; n++, idx+=3) { - ix = idx[0]; - iy = idx[1]; - iz = idx[2]; - gout[n] +=g[ix ] * g[iy ] * g[iz ] - + g[ix+1] * g[iy+1] * g[iz+1] - + g[ix+2] * g[iy+2] * g[iz+2] - + g[ix+3] * g[iy+3] * g[iz+3]; - } - break; - case 5: - for (n = 0; n < nf; n++, idx+=3) { - ix = idx[0]; - iy = idx[1]; - iz = idx[2]; - gout[n] +=g[ix ] * g[iy ] * g[iz ] - + g[ix+1] * g[iy+1] * g[iz+1] - + g[ix+2] * g[iy+2] * g[iz+2] - + g[ix+3] * g[iy+3] * g[iz+3] - + g[ix+4] * g[iy+4] * g[iz+4]; - } - break; - case 6: - for (n = 0; n < nf; n++, idx+=3) { - ix = idx[0]; - iy = idx[1]; - iz = idx[2]; - gout[n] +=g[ix ] * g[iy ] * g[iz ] - + g[ix+1] * g[iy+1] * g[iz+1] - + g[ix+2] * g[iy+2] * g[iz+2] - + g[ix+3] * g[iy+3] * g[iz+3] - + g[ix+4] * g[iy+4] * g[iz+4] - + g[ix+5] * g[iy+5] * g[iz+5]; - } - break; - case 7: - for (n = 0; n < nf; n++, idx+=3) { - ix = idx[0]; - iy = idx[1]; - iz = idx[2]; - gout[n] +=g[ix ] * g[iy ] * g[iz ] - + g[ix+1] * g[iy+1] * g[iz+1] - + g[ix+2] * g[iy+2] * g[iz+2] - + g[ix+3] * g[iy+3] * g[iz+3] - + g[ix+4] * g[iy+4] * g[iz+4] - + g[ix+5] * g[iy+5] * g[iz+5] - + g[ix+6] * g[iy+6] * g[iz+6]; - } - break; - case 8: - for (n = 0; n < nf; n++, idx+=3) { - ix = idx[0]; - iy = idx[1]; - iz = idx[2]; - gout[n] +=g[ix ] * g[iy ] * g[iz ] - + g[ix+1] * g[iy+1] * g[iz+1] - + g[ix+2] * g[iy+2] * g[iz+2] - + g[ix+3] * g[iy+3] * g[iz+3] - + g[ix+4] * g[iy+4] * g[iz+4] - + g[ix+5] * g[iy+5] * g[iz+5] - + g[ix+6] * g[iy+6] * g[iz+6] - + g[ix+7] * g[iy+7] * g[iz+7]; - } - break; - default: - for (n = 0; n < nf; n++, idx+=3) { - ix = idx[0]; - iy = idx[1]; - iz = idx[2]; - s = 0; - for (i = 0; i < envs->nrys_roots; i++) { - s += g[ix+i] * g[iy+i] * g[iz+i]; - } - gout[n] += s; - } - break; - } - } -} - -CACHE_SIZE_T int2e_sph(dtype *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, - FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) -{ - FINT ng[] = {0, 0, 0, 0, 0, 1, 1, 1}; - WHICH_INTEGRAL = INT2E_SPH; - - CINTEnvVars envs; - CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); - #ifdef __cplusplus - envs.f_gout = (void (*)(...))&CINTgout2e; - #else - envs.f_gout = &CINTgout2e; - #endif - return CINT2e_drv(out, dims, &envs, opt, cache);//, &c2s_sph_2e1); -} -void int2e_optimizer(CINTOpt **opt, FINT *atm, FINT natm, - FINT *bas, FINT nbas, dtype *env) -{ - FINT ng[] = {0, 0, 0, 0, 0, 1, 1, 1}; - CINTall_2e_optimizer(opt, ng, atm, natm, bas, nbas, env); -} - -CACHE_SIZE_T int2e_cart(dtype *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, - FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache) -{ - FINT ng[] = {0, 0, 0, 0, 0, 1, 1, 1}; - CINTEnvVars envs; - CINTinit_int2e_EnvVars(&envs, ng, shls, atm, natm, bas, nbas, env); - #ifdef __cplusplus - envs.f_gout = (void (*)(...))&CINTgout2e; - #else - envs.f_gout = &CINTgout2e; - #endif - return CINT2e_drv(out, dims, &envs, opt, cache);//, &c2s_cart_2e1); -} - - -void hardcoded_f_gout(dtype *gout, dtype *g, FINT *idx, CINTEnvVars *envs, FINT gout_empty){ - if (WHICH_INTEGRAL == INT1E_NUC) { - //printf("int1e_nuc\n"); - CINTgout1e_nuc(gout, g, idx, envs, gout_empty); - } - else if (WHICH_INTEGRAL == INT1E_KIN){ - //f_gout = CINTgout1e_int1e_kin; - //printf("int1e_kin\n"); - CINTgout1e_int1e_kin(gout, g, idx, envs, gout_empty); - } - else if (WHICH_INTEGRAL == INT1E_OVLP){ - //printf("int1e_ovlp\n"); - CINTgout1e(gout, g, idx, envs, gout_empty); - } - else if (WHICH_INTEGRAL == INT1E_KIN_IP){ - ///printf("int1e_kin_ip\n"); - CINTgout1e_int1e_ipkin(gout, g, idx, envs, gout_empty); - } - else if (WHICH_INTEGRAL == INT1E_NUC_IP){ - CINTgout1e_int1e_ipnuc(gout, g, idx, envs, gout_empty); - } - else if (WHICH_INTEGRAL == INT1E_OVLP_IP){ - CINTgout1e_int1e_ipovlp(gout, g, idx, envs, gout_empty); - } -} - -static void make_g1e_gout(dtype *gout, dtype *g, FINT *idx, - CINTEnvVars *envs, FINT empty, FINT int1e_type) -{ - if (print) printf("make_g1e_gout %d\n", int1e_type); - //printf("%d\n", int1e_type); - FINT ia; - switch (int1e_type) { - case 0: - CINTg1e_ovlp(g, envs); - hardcoded_f_gout(gout, g, idx, envs, empty); - break; - case 1: - CINTg1e_nuc(g, envs, -1); - hardcoded_f_gout(gout, g, idx, envs, empty); - break; - case 2: - for (ia = 0; ia < envs->natm; ia++) { - CINTg1e_nuc(g, envs, ia); - hardcoded_f_gout(gout, g, idx, envs, (empty && ia == 0)); - } - break; - } - if (print) printf("done make g1e_gout\n"); -} - - - -ALL_CINT(int2e) -ALL_CINT_FORTRAN_(int2e) - - - -#include -#include -#include - -void CINTinit_int3c1e_EnvVars(CINTEnvVars *envs, FINT *ng, FINT *shls, - FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env) -{ - envs->natm = natm; - envs->nbas = nbas; - envs->atm = atm; - envs->bas = bas; - envs->env = env; - envs->shls = shls; - - const FINT i_sh = shls[0]; - const FINT j_sh = shls[1]; - const FINT k_sh = shls[2]; - envs->i_l = bas(ANG_OF, i_sh); - envs->j_l = bas(ANG_OF, j_sh); - envs->k_l = bas(ANG_OF, k_sh); - envs->l_l = 0; - envs->x_ctr[0] = bas(NCTR_OF, i_sh); - envs->x_ctr[1] = bas(NCTR_OF, j_sh); - envs->x_ctr[2] = bas(NCTR_OF, k_sh); - envs->x_ctr[3] = 1; - envs->nfi = (envs->i_l+1)*(envs->i_l+2)/2; - envs->nfj = (envs->j_l+1)*(envs->j_l+2)/2; - envs->nfk = (envs->k_l+1)*(envs->k_l+2)/2; - envs->nfl = 1; - envs->nf = envs->nfi * envs->nfj * envs->nfk; - - envs->ri = env + atm(PTR_COORD, bas(ATOM_OF, i_sh)); - envs->rj = env + atm(PTR_COORD, bas(ATOM_OF, j_sh)); - envs->rk = env + atm(PTR_COORD, bas(ATOM_OF, k_sh)); - - envs->gbits = ng[GSHIFT]; - envs->ncomp_e1 = ng[POS_E1]; - envs->ncomp_e2 = 0; - envs->ncomp_tensor = ng[TENSOR]; - - envs->li_ceil = envs->i_l + ng[IINC]; - envs->lj_ceil = envs->j_l + ng[JINC]; - envs->lk_ceil = envs->k_l + ng[KINC]; - envs->ll_ceil = 0; - envs->nrys_roots =(envs->li_ceil + envs->lj_ceil + envs->lk_ceil)/2 + 1; - - envs->common_factor = SQRTPI * M_PI - * CINTcommon_fac_sp(envs->i_l) * CINTcommon_fac_sp(envs->j_l) - * CINTcommon_fac_sp(envs->k_l); - if (env[PTR_EXPCUTOFF] == 0) { - envs->expcutoff = EXPCUTOFF; - } else { - envs->expcutoff = MAX(MIN_EXPCUTOFF, env[PTR_EXPCUTOFF]); - } - - FINT dli = envs->li_ceil + 1; - FINT dlj = envs->lj_ceil + envs->lk_ceil + 1; - FINT dlk = envs->lk_ceil + 1; - envs->g_stride_i = 1; - envs->g_stride_j = dli; - envs->g_stride_k = dli * dlj; - envs->g_stride_l = envs->g_stride_k; - FINT nmax = envs->li_ceil + dlj; - envs->g_size = MAX(dli*dlj*dlk, dli*nmax); - - envs->rirj[0] = envs->ri[0] - envs->rj[0]; - envs->rirj[1] = envs->ri[1] - envs->rj[1]; - envs->rirj[2] = envs->ri[2] - envs->rj[2]; -} - -void CINTg3c1e_index_xyz(FINT *idx, const CINTEnvVars *envs) -{ - const FINT i_l = envs->i_l; - const FINT j_l = envs->j_l; - const FINT k_l = envs->k_l; - const FINT nfi = envs->nfi; - const FINT nfj = envs->nfj; - const FINT nfk = envs->nfk; - const FINT dj = envs->g_stride_j; - const FINT dk = envs->g_stride_k; - FINT i, j, k, n; - FINT ofx, ofjx, ofkx; - FINT ofy, ofjy, ofky; - FINT ofz, ofjz, ofkz; - FINT i_nx[CART_MAX], i_ny[CART_MAX], i_nz[CART_MAX]; - FINT j_nx[CART_MAX], j_ny[CART_MAX], j_nz[CART_MAX]; - FINT k_nx[CART_MAX], k_ny[CART_MAX], k_nz[CART_MAX]; - - CINTcart_comp(i_nx, i_ny, i_nz, i_l); - CINTcart_comp(j_nx, j_ny, j_nz, j_l); - CINTcart_comp(k_nx, k_ny, k_nz, k_l); - - ofx = 0; - ofy = envs->g_size; - ofz = envs->g_size * 2; - n = 0; - for (k = 0; k < nfk; k++) { - ofkx = ofx + dk * k_nx[k]; - ofky = ofy + dk * k_ny[k]; - ofkz = ofz + dk * k_nz[k]; - for (j = 0; j < nfj; j++) { - ofjx = ofkx + dj * j_nx[j]; - ofjy = ofky + dj * j_ny[j]; - ofjz = ofkz + dj * j_nz[j]; - for (i = 0; i < nfi; i++) { - idx[n+0] = ofjx + i_nx[i]; - idx[n+1] = ofjy + i_ny[i]; - idx[n+2] = ofjz + i_nz[i]; - n += 3; - } - } - } -} - - - -void CINTg3c1e_nuc(dtype *g, dtype ai, dtype aj, dtype ak, dtype *rijk, - dtype *cr, dtype t2, CINTEnvVars *envs) -{ - const FINT li = envs->li_ceil; - const FINT lj = envs->lj_ceil; - const FINT lk = envs->lk_ceil; - const FINT nmax = li + lj + lk; - const FINT mmax = lj + lk; - dtype *gx = g; - dtype *gy = g + envs->g_size; - dtype *gz = g + envs->g_size * 2; - gx[0] = 1; - gy[0] = 1; - gz[0] = 2/SQRTPI * envs->fac[0]; - if (nmax == 0) { - return; - } - - FINT dj = li + 1; - const FINT dk = envs->g_stride_k; - const dtype aijk = ai + aj + ak; - const dtype *rj = envs->rj; - const dtype *rk = envs->rk; - FINT i, j, k, off; - const dtype *rirj = envs->rirj; - dtype rjrk[3], rjr0[3]; - - rjrk[0] = rj[0] - rk[0]; - rjrk[1] = rj[1] - rk[1]; - rjrk[2] = rj[2] - rk[2]; - - rjr0[0] = rj[0] - (rijk[0] + t2 * (cr[0] - rijk[0])); - rjr0[1] = rj[1] - (rijk[1] + t2 * (cr[1] - rijk[1])); - rjr0[2] = rj[2] - (rijk[2] + t2 * (cr[2] - rijk[2])); - - gx[dj] = -rjr0[0] * gx[0]; - gy[dj] = -rjr0[1] * gy[0]; - gz[dj] = -rjr0[2] * gz[0]; - - const dtype aijk1 = .5 * (1 - t2) / aijk; - for (j = 1; j < nmax; j++) { - gx[(j+1)*dj] = aijk1 * j * gx[(j-1)*dj] - rjr0[0] * gx[j*dj]; - gy[(j+1)*dj] = aijk1 * j * gy[(j-1)*dj] - rjr0[1] * gy[j*dj]; - gz[(j+1)*dj] = aijk1 * j * gz[(j-1)*dj] - rjr0[2] * gz[j*dj]; - } - - for (i = 1; i <= li; i++) { - for (j = 0; j <= nmax-i; j++) { - gx[i+j*dj] = gx[i-1+(j+1)*dj] - rirj[0] * gx[i-1+j*dj]; - gy[i+j*dj] = gy[i-1+(j+1)*dj] - rirj[1] * gy[i-1+j*dj]; - gz[i+j*dj] = gz[i-1+(j+1)*dj] - rirj[2] * gz[i-1+j*dj]; - } - } - - dj = envs->g_stride_j; - for (k = 1; k <= lk; k++) { - for (j = 0; j <= mmax-k; j++) { - off = k * dk + j * dj; - for (i = off; i <= off+li; i++) { - gx[i] = gx[i+dj-dk] + rjrk[0] * gx[i-dk]; - gy[i] = gy[i+dj-dk] + rjrk[1] * gy[i-dk]; - gz[i] = gz[i+dj-dk] + rjrk[2] * gz[i-dk]; - } - } - } -} - - -void CINTnabla1i_3c1e(dtype *f, const dtype *g, - const FINT li, const FINT lj, const FINT lk, - const CINTEnvVars *envs) -{ - const FINT dj = envs->g_stride_j; - const FINT dk = envs->g_stride_k; - const dtype ai2 = -2 * envs->ai[0]; - FINT i, j, k, ptr; - const dtype *gx = g; - const dtype *gy = g + envs->g_size; - const dtype *gz = g + envs->g_size * 2; - dtype *fx = f; - dtype *fy = f + envs->g_size; - dtype *fz = f + envs->g_size * 2; - - for (k = 0; k <= lk; k++) { - for (j = 0; j <= lj; j++) { - ptr = dj * j + dk * k; - - fx[ptr] = ai2 * gx[ptr+1]; - fy[ptr] = ai2 * gy[ptr+1]; - fz[ptr] = ai2 * gz[ptr+1]; - - for (i = 1; i <= li; i++) { - fx[ptr+i] = i * gx[ptr+i-1] + ai2 * gx[ptr+i+1]; - fy[ptr+i] = i * gy[ptr+i-1] + ai2 * gy[ptr+i+1]; - fz[ptr+i] = i * gz[ptr+i-1] + ai2 * gz[ptr+i+1]; - } - } } -} - - -void CINTnabla1j_3c1e(dtype *f, const dtype *g, - const FINT li, const FINT lj, const FINT lk, - const CINTEnvVars *envs) -{ - const FINT dj = envs->g_stride_j; - const FINT dk = envs->g_stride_k; - const dtype aj2 = -2 * envs->aj[0]; - FINT i, j, k, ptr; - const dtype *gx = g; - const dtype *gy = g + envs->g_size; - const dtype *gz = g + envs->g_size * 2; - dtype *fx = f; - dtype *fy = f + envs->g_size; - dtype *fz = f + envs->g_size * 2; - - for (k = 0; k <= lk; k++) { - ptr = dk * k; - - for (i = ptr; i <= ptr+li; i++) { - fx[i] = aj2 * gx[i+dj]; - fy[i] = aj2 * gy[i+dj]; - fz[i] = aj2 * gz[i+dj]; - } - - for (j = 1; j <= lj; j++) { - ptr = dj * j + dk * k; - for (i = ptr; i <= ptr+li; i++) { - fx[i] = j * gx[i-dj] + aj2 * gx[i+dj]; - fy[i] = j * gy[i-dj] + aj2 * gy[i+dj]; - fz[i] = j * gz[i-dj] + aj2 * gz[i+dj]; - } - } - } -} - - -void CINTnabla1k_3c1e(dtype *f, const dtype *g, - const FINT li, const FINT lj, const FINT lk, - const CINTEnvVars *envs) -{ - const FINT dj = envs->g_stride_j; - const FINT dk = envs->g_stride_k; - const dtype ak2 = -2 * envs->ak[0]; - FINT i, j, k, ptr; - const dtype *gx = g; - const dtype *gy = g + envs->g_size; - const dtype *gz = g + envs->g_size * 2; - dtype *fx = f; - dtype *fy = f + envs->g_size; - dtype *fz = f + envs->g_size * 2; - - for (j = 0; j <= lj; j++) { - ptr = dj * j; - for (i = ptr; i <= ptr+li; i++) { - fx[i] = ak2 * gx[i+dk]; - fy[i] = ak2 * gy[i+dk]; - fz[i] = ak2 * gz[i+dk]; - } - } - for (k = 1; k <= lk; k++) { - for (j = 0; j <= lj; j++) { - ptr = dj * j + dk * k; - for (i = ptr; i <= ptr+li; i++) { - fx[i] = k * gx[i-dk] + ak2 * gx[i+dk]; - fy[i] = k * gy[i-dk] + ak2 * gy[i+dk]; - fz[i] = k * gz[i-dk] + ak2 * gz[i+dk]; - } - } - } -} - - -void CINTx1i_3c1e(dtype *f, const dtype *g, const dtype *ri, - const FINT li, const FINT lj, const FINT lk, - const CINTEnvVars *envs) -{ - FINT i, j, k, ptr; - const FINT dj = envs->g_stride_j; - const FINT dk = envs->g_stride_k; - const dtype *gx = g; - const dtype *gy = g + envs->g_size; - const dtype *gz = g + envs->g_size * 2; - dtype *fx = f; - dtype *fy = f + envs->g_size; - dtype *fz = f + envs->g_size * 2; - - for (k = 0; k <= lk; k++) { - for (j = 0; j <= lj; j++) { - ptr = dj * j + dk * k; - for (i = ptr; i <= ptr+li; i++) { - fx[i] = gx[i+1] + ri[0] * gx[i]; - fy[i] = gy[i+1] + ri[1] * gy[i]; - fz[i] = gz[i+1] + ri[2] * gz[i]; - } - } } -} - - -void CINTx1j_3c1e(dtype *f, const dtype *g, const dtype *rj, - const FINT li, const FINT lj, const FINT lk, - const CINTEnvVars *envs) -{ - FINT i, j, k, ptr; - const FINT dj = envs->g_stride_j; - const FINT dk = envs->g_stride_k; - const dtype *gx = g; - const dtype *gy = g + envs->g_size; - const dtype *gz = g + envs->g_size * 2; - dtype *fx = f; - dtype *fy = f + envs->g_size; - dtype *fz = f + envs->g_size * 2; - - for (k = 0; k <= lk; k++) { - for (j = 0; j <= lj; j++) { - ptr = dj * j + dk * k; - for (i = ptr; i <= ptr+li; i++) { - fx[i] = gx[i+dj] + rj[0] * gx[i]; - fy[i] = gy[i+dj] + rj[1] * gy[i]; - fz[i] = gz[i+dj] + rj[2] * gz[i]; - } - } } -} - - -void CINTx1k_3c1e(dtype *f, const dtype *g, const dtype *rk, - const FINT li, const FINT lj, const FINT lk, - const CINTEnvVars *envs) -{ - FINT i, j, k, ptr; - const FINT dj = envs->g_stride_j; - const FINT dk = envs->g_stride_k; - const dtype *gx = g; - const dtype *gy = g + envs->g_size; - const dtype *gz = g + envs->g_size * 2; - dtype *fx = f; - dtype *fy = f + envs->g_size; - dtype *fz = f + envs->g_size * 2; - - for (k = 0; k <= lk; k++) { - for (j = 0; j <= lj; j++) { - ptr = dj * j + dk * k; - for (i = ptr; i <= ptr+li; i++) { - fx[i] = gx[i+dk] + rk[0] * gx[i]; - fy[i] = gy[i+dk] + rk[1] * gy[i]; - fz[i] = gz[i+dk] + rk[2] * gz[i]; - } - } } -} - - - -//#include -#include -#include -#include -#include - -static dtype POLY_SMALLX_R0[] = { - -5.0000000000000000e-01, - -1.3069360623708470e-01, -2.8693063937629151e+00, - -6.0376924683279896e-02, -7.7682335593104601e-01, -6.6627997193856743e+00, - -3.4819897306147152e-02, -3.8156718508004406e-01, -1.7373072694588976e+00, -1.1846305648154912e+01, - -2.2665926631698637e-02, -2.3127169214090557e-01, -8.5734602411883609e-01, 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-3.0429596866636517e-03, -2.7836958317494689e-02, -7.9934050123079720e-02, -1.6491083995350633e-01, -2.9275174955113165e-01, -4.8056334796006994e-01, -7.5805833071173867e-01, -1.1792349429563096e+00, -1.8494738526884431e+00, -2.9963211569901405e+00, -5.1875000243561145e+00, -1.0187030609882370e+01, -2.5994853806516272e+01, -1.3979848737030667e+02, - -2.6563882798588422e-03, -2.4250094342677907e-02, -6.9335687672495691e-02, -1.4207481953281492e-01, -2.4974878660205013e-01, -4.0442628385592422e-01, -6.2615572291363975e-01, -9.4929992942214436e-01, -1.4359478786754303e+00, -2.2069717422671000e+00, -3.5231083207720131e+00, -6.0346505430483566e+00, -1.1761935734646896e+01, -2.9867033445944998e+01, -1.6020240462202361e+02, - -2.3390891340939958e-03, -2.1317080945253201e-02, -6.0736095944339923e-02, -1.2376819871441241e-01, -2.1586001541338806e-01, -3.4579995866737606e-01, -5.2767337072352205e-01, -7.8452789304120707e-01, -1.1555935675460669e+00, -1.7115298466871347e+00, 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* 8) -#define SMALLX_LIMIT 3e-7 - -static int rys_root1(dtype x, dtype *roots, dtype *weights); -static int rys_root2(dtype x, dtype *roots, dtype *weights); -static int rys_root3(dtype x, dtype *roots, dtype *weights); -static int rys_root4(dtype x, dtype *roots, dtype *weights); -static int rys_root5(dtype x, dtype *roots, dtype *weights); -typedef int QuadratureFunction(int n, dtype x, dtype lower, dtype *roots, dtype *weights); -#ifndef HAVE_QUADMATH_H -#define CINTqrys_schmidt CINTlrys_schmidt -#define CINTqrys_laguerre CINTlrys_laguerre -#define CINTqrys_jacobi CINTlrys_jacobi -#endif - -int _CINT_polynomial_roots(dtype *roots, dtype *cs, int nroots){return 0;} - -static int segment_solve(int n, dtype x, dtype lower, dtype *u, dtype *w, - dtype breakpoint, QuadratureFunction fn1, QuadratureFunction fn2) -{ - int error; - if (x <= breakpoint) { - error = fn1(n, x, lower, u, w); - } else { - error = fn2(n, x, lower, u, w); - } - if (error) { - error = CINTqrys_schmidt(n, x, lower, u, w); - } - return error; -} - -void CINTrys_roots(int nroots, dtype x, dtype *u, dtype *w) -{ - if (x <= SMALLX_LIMIT) { - int off = nroots * (nroots - 1) / 2; - int i; - for (i = 0; i < nroots; i++) { - u[i] = POLY_SMALLX_R0[off+i] + POLY_SMALLX_R1[off+i] * x; - w[i] = POLY_SMALLX_W0[off+i] + POLY_SMALLX_W1[off+i] * x; - } - return; - } else if (x >= 35+nroots*5) { - int off = nroots * (nroots - 1) / 2; - int i; - dtype rt; - dtype t = sqrt(PIE4/x); - for (i = 0; i < nroots; i++) { - rt = POLY_LARGEX_RT[off+i]; - u[i] = rt / (x - rt); - w[i] = POLY_LARGEX_WW[off+i] * t; - } - return; - } - - int err; - switch (nroots) { - case 1: - err = rys_root1(x, u, w); - break; - case 2: - err = rys_root2(x, u, w); - break; - case 3: - err = rys_root3(x, u, w); - break; - /*case 4: - err = rys_root4(x, u, w); - break; - case 5: - err = rys_root5(x, u, w); - break; - case 6: case 7: - err = segment_solve(nroots, x, 0., u, w, 11, CINTrys_jacobi, CINTrys_schmidt); - break; - case 8: - err = segment_solve(nroots, x, 0., u, w, 11, CINTrys_jacobi, CINTlrys_schmidt); - break; - case 9: - err = segment_solve(nroots, x, 0., u, w, 10, CINTlrys_jacobi, CINTlrys_laguerre); - break; - case 10: case 11: - err = segment_solve(nroots, x, 0., u, w, 18, CINTlrys_jacobi, CINTlrys_laguerre); - break; - case 12: - err = segment_solve(nroots, x, 0., u, w, 22, CINTlrys_jacobi, CINTlrys_laguerre); - break; - default: - err = segment_solve(nroots, x, 0., u, w, 50, CINTqrys_jacobi, CINTqrys_laguerre); - */} - if (err) { - //fprintf(stderr, "rys_roots fails: nroots=%d x=%g\n", - // nroots, x); -#ifndef KEEP_GOING - exit(err); -#endif - } -} - - -static int segment_solve1(int n, dtype x, dtype lower, dtype *u, dtype *w, - dtype lower_bp1, dtype lower_bp2, dtype breakpoint, - QuadratureFunction fn1, QuadratureFunction fn2, QuadratureFunction fn3) -{ - int error; - if (lower < lower_bp1) { - if (x <= breakpoint) { - error = fn1(n, x, lower, u, w); - } else { - error = fn2(n, x, lower, u, w); - } - } else if (lower < lower_bp2) { - error = fn3(n, x, lower, u, w); - } else { - return 1; - } - if (error) { - error = CINTqrys_schmidt(n, x, lower, u, w); - } - return error; -} - -void CINTsr_rys_roots(int nroots, dtype x, dtype lower, dtype *u, dtype *w) -{ - int err = 1; - switch (nroots) { - case 1: - err = CINTrys_schmidt(nroots, x, lower, u, w); - break; - case 2: - if (lower < 0.99) { - err = CINTrys_schmidt(nroots, x, lower, u, w); - } else { - err = CINTqrys_jacobi(nroots, x, lower, u, w); - } - break; - case 3: -#ifdef WITH_POLYNOMIAL_FIT - if (lower < 0.6) { - err = CINTsr_rys_polyfits(nroots, x, lower, u, w); - if (err == 0) { - break;; - } - } -#endif - if (lower < 0.93) { - err = CINTrys_schmidt(nroots, x, lower, u, w); - } else if (lower < 0.97) { - err = segment_solve(nroots, x, lower, u, w, 10, CINTlrys_jacobi, CINTlrys_laguerre); - } else { - err = CINTqrys_jacobi(nroots, x, lower, u, w); - } - break; - case 4: -#ifdef WITH_POLYNOMIAL_FIT - if (lower < 0.6) { - err = CINTsr_rys_polyfits(nroots, x, lower, u, w); - if (err == 0) { - break;; - } - } -#endif - if (lower < 0.8) { - err = CINTrys_schmidt(nroots, x, lower, u, w); - } else if (lower < 0.9) { - err = segment_solve(nroots, x, lower, u, w, 10, CINTlrys_jacobi, CINTlrys_laguerre); - } else { - err = CINTqrys_jacobi(nroots, x, lower, u, w); - } - break; - case 5: -#ifdef WITH_POLYNOMIAL_FIT - if (lower < 0.6) { - err = CINTsr_rys_polyfits(nroots, x, lower, u, w); - if (err == 0) { - break;; - } - } -#endif - if (lower < 0.4) { - err = segment_solve(nroots, x, lower, u, w, 50, CINTrys_schmidt, CINTlrys_laguerre); - } else if (lower < 0.8) { - err = segment_solve(nroots, x, lower, u, w, 10, CINTlrys_jacobi, CINTlrys_laguerre); - } else { - err = CINTqrys_jacobi(nroots, x, lower, u, w); - } - break; - case 6: - if (lower < 0.25) { - err = segment_solve(nroots, x, lower, u, w, 60, CINTrys_schmidt, CINTlrys_laguerre); - } else if (lower < 0.8) { - err = segment_solve(nroots, x, lower, u, w, 10, CINTlrys_jacobi, CINTlrys_laguerre); - } else { - err = CINTqrys_jacobi(nroots, x, lower, u, w); - } - break; - case 7: - err = segment_solve1(nroots, x, lower, u, w, 0.5, 1., 60, CINTlrys_jacobi, CINTlrys_laguerre, CINTqrys_jacobi); - break; - case 8: case 9: case 10: - - err = segment_solve1(nroots, x, lower, u, w, 0.15, 1., 60, CINTqrys_jacobi, CINTqrys_laguerre, CINTqrys_jacobi); - break; - case 11: case 12: - err = segment_solve1(nroots, x, lower, u, w, 0.15, 1., 60, CINTqrys_jacobi, CINTqrys_laguerre, CINTqrys_jacobi); - break; - case 13: case 14: - err = segment_solve1(nroots, x, lower, u, w, 0.25, 1., 60, CINTqrys_jacobi, CINTqrys_laguerre, CINTqrys_jacobi); - break; - case 15: case 16: - err = segment_solve1(nroots, x, lower, u, w, 0.25, 0.75, 60, CINTqrys_jacobi, CINTqrys_laguerre, CINTqrys_jacobi); - break; - case 17: - segment_solve1(nroots, x, lower, u, w, 0.25, 0.65, 60, CINTqrys_jacobi, CINTqrys_laguerre, CINTqrys_jacobi); - break; - case 18: - segment_solve1(nroots, x, lower, u, w, 0.15, 0.65, 60, CINTqrys_jacobi, CINTqrys_laguerre, CINTqrys_jacobi); - break; - case 19: - err = segment_solve1(nroots, x, lower, u, w, 0.15, 0.55, 60, CINTqrys_jacobi, CINTqrys_laguerre, CINTqrys_jacobi); - break; - case 20: case 21: - err = segment_solve1(nroots, x, lower, u, w, 0.25, 0.45, 60, CINTqrys_jacobi, CINTqrys_laguerre, CINTqrys_jacobi); - break; - case 22: case 23: case 24: - err = segment_solve1(nroots, x, lower, u, w, 0.25, 0.35, 60, CINTqrys_jacobi, CINTqrys_laguerre, CINTqrys_jacobi); - break; - default: - //fprintf(stderr, "libcint SR-rys_roots does not support nroots=%d\n", nroots); -#ifndef KEEP_GOING - exit(1); -#endif - } - if (err) { - //fprintf(stderr, "sr_rys_roots fails: nroots=%d x=%.15g lower=%.15g\n", - // nroots, x, lower); -#ifndef KEEP_GOING - exit(err); -#endif - } -} - -static int rys_root1(dtype X, dtype *roots, dtype *weights) -{ - dtype Y, F1; - - if (X > 33.) { - weights[0] = sqrt(PIE4/X); - roots[0] = 0.5E+00/(X-0.5E+00); - return 0; - } else if (X < 3.e-7) { - weights[0] = 1.0E+00 -X/3.0E+00; - roots[0] = 0.5E+00 -X/5.0E+00; - return 0; - } - - dtype E = exp(-X); - if (X > 15.) { - Y = 1./X; - F1 = ((( 1.9623264149430E-01*Y-4.9695241464490E-01)*Y - - 6.0156581186481E-05)* E + sqrt(PIE4/X) - E)*Y; - F1 *= .5; - } else if (X > 10.) { - Y = 1./X; - F1 = ((((-1.8784686463512E-01*Y+2.2991849164985E-01)*Y - - 4.9893752514047E-01)*Y-2.1916512131607E-05)* E - + sqrt(PIE4/X) - E)*Y; - F1 *= .5; - } else if (X > 5.) { - Y = 1./X; - F1 = ((((((( 4.6897511375022E-01*Y-6.9955602298985E-01)*Y + - 5.3689283271887E-01)*Y-3.2883030418398E-01)*Y + - 2.4645596956002E-01)*Y-4.9984072848436E-01)*Y - - 3.1501078774085E-06)* E + sqrt(PIE4/X) - E)*Y; - F1 *= .5; - } else if (X > 3.){ - Y = X-4.0E+00; - F1 = ((((((((((-2.62453564772299E-11*Y+3.24031041623823E-10 )*Y- - 3.614965656163E-09)*Y+3.760256799971E-08)*Y- - 3.553558319675E-07)*Y+3.022556449731E-06)*Y- - 2.290098979647E-05)*Y+1.526537461148E-04)*Y- - 8.81947375894379E-04 )*Y+4.33207949514611E-03 )*Y- - 1.75257821619926E-02 )*Y+5.28406320615584E-02; - } else if (X > 1.) { - Y = X-2.0E+00; - F1 = ((((((((((-1.61702782425558E-10*Y+1.96215250865776E-09 )*Y- - 2.14234468198419E-08 )*Y+2.17216556336318E-07 )*Y- - 1.98850171329371E-06 )*Y+1.62429321438911E-05 )*Y- - 1.16740298039895E-04 )*Y+7.24888732052332E-04 )*Y- - 3.79490003707156E-03 )*Y+1.61723488664661E-02 )*Y- - 5.29428148329736E-02 )*Y+1.15702180856167E-01; - } else { - F1 = ((((((((-8.36313918003957E-08*X+1.21222603512827E-06 )*X- - 1.15662609053481E-05 )*X+9.25197374512647E-05 )*X- - 6.40994113129432E-04 )*X+3.78787044215009E-03 )*X- - 1.85185172458485E-02 )*X+7.14285713298222E-02 )*X- - 1.99999999997023E-01 )*X+3.33333333333318E-01; - } - - dtype WW1 = 2. * X * F1 + E; - weights[0] = WW1; - roots[0] = F1 / (WW1 - F1); - return 0; -} - -static int rys_root2(dtype X, dtype *roots, dtype *weights) -{ - - dtype R12, R22, W22; - dtype RT1, RT2, WW1, WW2; - dtype F1, E, Y; - - R12 = 2.75255128608411E-01; - R22 = 2.72474487139158E+00; - W22 = 9.17517095361369E-02; - - if (X < 3.e-7){ - RT1 = 1.30693606237085E-01 -2.90430236082028E-02 *X; - RT2 = 2.86930639376291E+00 -6.37623643058102E-01 *X; - WW1 = 6.52145154862545E-01 -1.22713621927067E-01 *X; - WW2 = 3.47854845137453E-01 -2.10619711404725E-01 *X; - } else if (X < 1.) { - F1 = ((((((((-8.36313918003957E-08*X+1.21222603512827E-06 )*X- - 1.15662609053481E-05 )*X+9.25197374512647E-05 )*X- - 6.40994113129432E-04 )*X+3.78787044215009E-03 )*X- - 1.85185172458485E-02 )*X+7.14285713298222E-02 )*X- - 1.99999999997023E-01 )*X+3.33333333333318E-01; - WW1 = (X+X)*F1+exp(-X); - RT1 = (((((((-2.35234358048491E-09*X+2.49173650389842E-08)*X- - 4.558315364581E-08)*X-2.447252174587E-06)*X+ - 4.743292959463E-05)*X-5.33184749432408E-04 )*X+ - 4.44654947116579E-03 )*X-2.90430236084697E-02 )*X+ - 1.30693606237085E-01; - RT2 = (((((((-2.47404902329170E-08*X+2.36809910635906E-07)*X+ - 1.835367736310E-06)*X-2.066168802076E-05)*X- - 1.345693393936E-04)*X-5.88154362858038E-05 )*X+ - 5.32735082098139E-02 )*X-6.37623643056745E-01 )*X+ - 2.86930639376289E+00; - WW2 = ((F1-WW1)*RT1+F1)*(1.0E+00+RT2)/(RT2-RT1); - WW1 = WW1-WW2; - } else if (X < 3.) { - Y = X-2.0E+00; - F1 = ((((((((((-1.61702782425558E-10*Y+1.96215250865776E-09 )*Y- - 2.14234468198419E-08 )*Y+2.17216556336318E-07 )*Y- - 1.98850171329371E-06 )*Y+1.62429321438911E-05 )*Y- - 1.16740298039895E-04 )*Y+7.24888732052332E-04 )*Y- - 3.79490003707156E-03 )*Y+1.61723488664661E-02 )*Y- - 5.29428148329736E-02 )*Y+1.15702180856167E-01; - WW1 = (X+X)*F1+exp(-X); - RT1 = (((((((((-6.36859636616415E-12*Y+8.47417064776270E-11)*Y- - 5.152207846962E-10)*Y-3.846389873308E-10)*Y+ - 8.472253388380E-08)*Y-1.85306035634293E-06 )*Y+ - 2.47191693238413E-05 )*Y-2.49018321709815E-04 )*Y+ - 2.19173220020161E-03 )*Y-1.63329339286794E-02 )*Y+ - 8.68085688285261E-02; - RT2 = ((((((((( 1.45331350488343E-10*Y+2.07111465297976E-09)*Y- - 1.878920917404E-08)*Y-1.725838516261E-07)*Y+ - 2.247389642339E-06)*Y+9.76783813082564E-06 )*Y- - 1.93160765581969E-04 )*Y-1.58064140671893E-03 )*Y+ - 4.85928174507904E-02 )*Y-4.30761584997596E-01 )*Y+ - 1.80400974537950E+00; - WW2 = ((F1-WW1)*RT1+F1)*(1.0E+00+RT2)/(RT2-RT1); - WW1 = WW1-WW2; - } else if (X < 5.){ - Y = X-4.0E+00; - F1 = ((((((((((-2.62453564772299E-11*Y+3.24031041623823E-10 )*Y- - 3.614965656163E-09)*Y+3.760256799971E-08)*Y- - 3.553558319675E-07)*Y+3.022556449731E-06)*Y- - 2.290098979647E-05)*Y+1.526537461148E-04)*Y- - 8.81947375894379E-04 )*Y+4.33207949514611E-03 )*Y- - 1.75257821619926E-02 )*Y+5.28406320615584E-02; - WW1 = (X+X)*F1+exp(-X); - RT1 = ((((((((-4.11560117487296E-12*Y+7.10910223886747E-11)*Y- - 1.73508862390291E-09 )*Y+5.93066856324744E-08 )*Y- - 9.76085576741771E-07 )*Y+1.08484384385679E-05 )*Y- - 1.12608004981982E-04 )*Y+1.16210907653515E-03 )*Y- - 9.89572595720351E-03 )*Y+6.12589701086408E-02; - RT2 = (((((((((-1.80555625241001E-10*Y+5.44072475994123E-10)*Y+ - 1.603498045240E-08)*Y-1.497986283037E-07)*Y- - 7.017002532106E-07)*Y+1.85882653064034E-05 )*Y- - 2.04685420150802E-05 )*Y-2.49327728643089E-03 )*Y+ - 3.56550690684281E-02 )*Y-2.60417417692375E-01 )*Y+ - 1.12155283108289E+00; - WW2 = ((F1-WW1)*RT1+F1)*(1.0E+00+RT2)/(RT2-RT1); - WW1 = WW1-WW2; - } else if (X < 10) { - E = exp(-X); - WW1 = (((((( 4.6897511375022E-01/X-6.9955602298985E-01)/X + - 5.3689283271887E-01)/X-3.2883030418398E-01)/X + - 2.4645596956002E-01)/X-4.9984072848436E-01)/X - - 3.1501078774085E-06)*E + sqrt(PIE4/X); - F1 = (WW1-E)/(X+X); - Y = X-7.5E+00; - RT1 = (((((((((((((-1.43632730148572E-16*Y+2.38198922570405E-16)* - Y+1.358319618800E-14)*Y-7.064522786879E-14)*Y- - 7.719300212748E-13)*Y+7.802544789997E-12)*Y+ - 6.628721099436E-11)*Y-1.775564159743E-09)*Y+ - 1.713828823990E-08)*Y-1.497500187053E-07)*Y+ - 2.283485114279E-06)*Y-3.76953869614706E-05 )*Y+ - 4.74791204651451E-04 )*Y-4.60448960876139E-03 )*Y+ - 3.72458587837249E-02; - RT2 = (((((((((((( 2.48791622798900E-14*Y-1.36113510175724E-13)*Y- - 2.224334349799E-12)*Y+4.190559455515E-11)*Y- - 2.222722579924E-10)*Y-2.624183464275E-09)*Y+ - 6.128153450169E-08)*Y-4.383376014528E-07)*Y- - 2.49952200232910E-06 )*Y+1.03236647888320E-04 )*Y- - 1.44614664924989E-03 )*Y+1.35094294917224E-02 )*Y- - 9.53478510453887E-02 )*Y+5.44765245686790E-01; - WW2 = ((F1-WW1)*RT1+F1)*(1.0E+00+RT2)/(RT2-RT1); - WW1 = WW1-WW2; - } else if (X < 15) { - E = exp(-X); - WW1 = (((-1.8784686463512E-01/X+2.2991849164985E-01)/X - - 4.9893752514047E-01)/X-2.1916512131607E-05)*E - + sqrt(PIE4/X); - F1 = (WW1-E)/(X+X); - RT1 = ((((-1.01041157064226E-05*X+1.19483054115173E-03)*X - - 6.73760231824074E-02)*X+1.25705571069895E+00)*X + - (((-8.57609422987199E+03/X+5.91005939591842E+03)/X - - 1.70807677109425E+03)/X+2.64536689959503E+02)/X - - 2.38570496490846E+01)*E + R12/(X-R12); - RT2 = ((( 3.39024225137123E-04*X-9.34976436343509E-02)*X - - 4.22216483306320E+00)*X + - (((-2.08457050986847E+03/X - - 1.04999071905664E+03)/X+3.39891508992661E+02)/X - - 1.56184800325063E+02)/X+8.00839033297501E+00)*E + R22/(X-R22); - WW2 = ((F1-WW1)*RT1+F1)*(1.0E+00+RT2)/(RT2-RT1); - WW1 = WW1-WW2; - } else if (X < 33) { - E = exp(-X); - WW1 = (( 1.9623264149430E-01/X-4.9695241464490E-01)/X - - 6.0156581186481E-05)*E + sqrt(PIE4/X); - F1 = (WW1-E)/(X+X); - RT1 = ((((-1.14906395546354E-06*X+1.76003409708332E-04)*X - - 1.71984023644904E-02)*X-1.37292644149838E-01)*X + - (-4.75742064274859E+01/X+9.21005186542857E+00)/X - - 2.31080873898939E-02)*E + R12/(X-R12); - RT2 = ((( 3.64921633404158E-04*X-9.71850973831558E-02)*X - - 4.02886174850252E+00)*X + - (-1.35831002139173E+02/X - - 8.66891724287962E+01)/X+2.98011277766958E+00)*E + R22/(X-R22); - WW2 = ((F1-WW1)*RT1+F1)*(1.0E+00+RT2)/(RT2-RT1); - WW1 = WW1-WW2; - } else if (X < 40) { - WW1 = sqrt(PIE4/X); - E = exp(-X); - RT1 = (-8.78947307498880E-01*X+1.09243702330261E+01)*E + R12/(X-R12); - RT2 = (-9.28903924275977E+00*X+8.10642367843811E+01)*E + R22/(X-R22); - WW2 = ( 4.46857389308400E+00*X-7.79250653461045E+01)*E + W22*WW1; - WW1 = WW1-WW2; - } else { - WW1 = sqrt(PIE4/X); - RT1 = R12/(X-R12); - RT2 = R22/(X-R22); - WW2 = W22*WW1; - WW1 = WW1-WW2; - } - roots[0] = RT1; - roots[1] = RT2; - weights[0] = WW1; - weights[1] = WW2; - return 0; -} - -static int rys_root3(dtype X, dtype *roots, dtype *weights) -{ - - dtype R13, R23, W23, R33, W33; - dtype RT1, RT2, RT3, WW1, WW2, WW3; - dtype F1, F2, E, T1, T2, T3, A1, A2, Y; - - R13 = 1.90163509193487E-01; - R23 = 1.78449274854325E+00; - W23 = 1.77231492083829E-01; - R33 = 5.52534374226326E+00; - W33 = 5.11156880411248E-03; - - if (X < 3.e-7){ - RT1 = 6.03769246832797E-02 -9.28875764357368E-03 *X; - RT2 = 7.76823355931043E-01 -1.19511285527878E-01 *X; - RT3 = 6.66279971938567E+00 -1.02504611068957E+00 *X; - WW1 = 4.67913934572691E-01 -5.64876917232519E-02 *X; - WW2 = 3.60761573048137E-01 -1.49077186455208E-01 *X; - WW3 = 1.71324492379169E-01 -1.27768455150979E-01 *X; - } else if (X < 1.) { - RT1 = ((((((-5.10186691538870E-10*X+2.40134415703450E-08)*X- - 5.01081057744427E-07 )*X+7.58291285499256E-06 )*X- - 9.55085533670919E-05 )*X+1.02893039315878E-03 )*X- - 9.28875764374337E-03 )*X+6.03769246832810E-02; - RT2 = ((((((-1.29646524960555E-08*X+7.74602292865683E-08)*X+ - 1.56022811158727E-06 )*X-1.58051990661661E-05 )*X- - 3.30447806384059E-04 )*X+9.74266885190267E-03 )*X- - 1.19511285526388E-01 )*X+7.76823355931033E-01; - RT3 = ((((((-9.28536484109606E-09*X-3.02786290067014E-07)*X- - 2.50734477064200E-06 )*X-7.32728109752881E-06 )*X+ - 2.44217481700129E-04 )*X+4.94758452357327E-02 )*X- - 1.02504611065774E+00 )*X+6.66279971938553E+00; - F2 = ((((((((-7.60911486098850E-08*X+1.09552870123182E-06 )*X- - 1.03463270693454E-05 )*X+8.16324851790106E-05 )*X- - 5.55526624875562E-04 )*X+3.20512054753924E-03 )*X- - 1.51515139838540E-02 )*X+5.55555554649585E-02 )*X- - 1.42857142854412E-01 )*X+1.99999999999986E-01; - E = exp(-X); - F1 = ((X+X)*F2+E)/3.0E+00; - WW1 = (X+X)*F1+E; - T1 = RT1/(RT1+1.0E+00); - T2 = RT2/(RT2+1.0E+00); - T3 = RT3/(RT3+1.0E+00); - A2 = F2-T1*F1; - A1 = F1-T1*WW1; - WW3 = (A2-T2*A1)/((T3-T2)*(T3-T1)); - WW2 = (T3*A1-A2)/((T3-T2)*(T2-T1)); - WW1 = WW1-WW2-WW3; - } else if (X < 3.) { - Y = X-2.0E+00; - RT1 = (((((((( 1.44687969563318E-12*Y+4.85300143926755E-12)*Y- - 6.55098264095516E-10 )*Y+1.56592951656828E-08 )*Y- - 2.60122498274734E-07 )*Y+3.86118485517386E-06 )*Y- - 5.13430986707889E-05 )*Y+6.03194524398109E-04 )*Y- - 6.11219349825090E-03 )*Y+4.52578254679079E-02; - RT2 = ((((((( 6.95964248788138E-10*Y-5.35281831445517E-09)*Y- - 6.745205954533E-08)*Y+1.502366784525E-06)*Y+ - 9.923326947376E-07)*Y-3.89147469249594E-04 )*Y+ - 7.51549330892401E-03 )*Y-8.48778120363400E-02 )*Y+ - 5.73928229597613E-01; - RT3 = ((((((((-2.81496588401439E-10*Y+3.61058041895031E-09)*Y+ - 4.53631789436255E-08 )*Y-1.40971837780847E-07 )*Y- - 6.05865557561067E-06 )*Y-5.15964042227127E-05 )*Y+ - 3.34761560498171E-05 )*Y+5.04871005319119E-02 )*Y- - 8.24708946991557E-01 )*Y+4.81234667357205E+00; - F2 = ((((((((((-1.48044231072140E-10*Y+1.78157031325097E-09 )*Y- - 1.92514145088973E-08 )*Y+1.92804632038796E-07 )*Y- - 1.73806555021045E-06 )*Y+1.39195169625425E-05 )*Y- - 9.74574633246452E-05 )*Y+5.83701488646511E-04 )*Y- - 2.89955494844975E-03 )*Y+1.13847001113810E-02 )*Y- - 3.23446977320647E-02 )*Y+5.29428148329709E-02; - E = exp(-X); - F1 = ((X+X)*F2+E)/3.0E+00; - WW1 = (X+X)*F1+E; - T1 = RT1/(RT1+1.0E+00); - T2 = RT2/(RT2+1.0E+00); - T3 = RT3/(RT3+1.0E+00); - A2 = F2-T1*F1; - A1 = F1-T1*WW1; - WW3 = (A2-T2*A1)/((T3-T2)*(T3-T1)); - WW2 = (T3*A1-A2)/((T3-T2)*(T2-T1)); - WW1 = WW1-WW2-WW3; - } else if (X < 5.){ - Y = X-4.0E+00; - RT1 = ((((((( 1.44265709189601E-11*Y-4.66622033006074E-10)*Y+ - 7.649155832025E-09)*Y-1.229940017368E-07)*Y+ - 2.026002142457E-06)*Y-2.87048671521677E-05 )*Y+ - 3.70326938096287E-04 )*Y-4.21006346373634E-03 )*Y+ - 3.50898470729044E-02; - RT2 = ((((((((-2.65526039155651E-11*Y+1.97549041402552E-10)*Y+ - 2.15971131403034E-09 )*Y-7.95045680685193E-08 )*Y+ - 5.15021914287057E-07 )*Y+1.11788717230514E-05 )*Y- - 3.33739312603632E-04 )*Y+5.30601428208358E-03 )*Y- - 5.93483267268959E-02 )*Y+4.31180523260239E-01; - RT3 = ((((((((-3.92833750584041E-10*Y-4.16423229782280E-09)*Y+ - 4.42413039572867E-08 )*Y+6.40574545989551E-07 )*Y- - 3.05512456576552E-06 )*Y-1.05296443527943E-04 )*Y- - 6.14120969315617E-04 )*Y+4.89665802767005E-02 )*Y- - 6.24498381002855E-01 )*Y+3.36412312243724E+00; - F2 = ((((((((((-2.36788772599074E-11*Y+2.89147476459092E-10 )*Y- - 3.18111322308846E-09 )*Y+3.25336816562485E-08 )*Y- - 3.00873821471489E-07 )*Y+2.48749160874431E-06 )*Y- - 1.81353179793672E-05 )*Y+1.14504948737066E-04 )*Y- - 6.10614987696677E-04 )*Y+2.64584212770942E-03 )*Y- - 8.66415899015349E-03 )*Y+1.75257821619922E-02; - E = exp(-X); - F1 = ((X+X)*F2+E)/3.0E+00; - WW1 = (X+X)*F1+E; - T1 = RT1/(RT1+1.0E+00); - T2 = RT2/(RT2+1.0E+00); - T3 = RT3/(RT3+1.0E+00); - A2 = F2-T1*F1; - A1 = F1-T1*WW1; - WW3 = (A2-T2*A1)/((T3-T2)*(T3-T1)); - WW2 = (T3*A1-A2)/((T3-T2)*(T2-T1)); - WW1 = WW1-WW2-WW3; - } else if (X < 10) { - E = exp(-X); - WW1 = (((((( 4.6897511375022E-01/X-6.9955602298985E-01)/X + - 5.3689283271887E-01)/X-3.2883030418398E-01)/X + - 2.4645596956002E-01)/X-4.9984072848436E-01)/X - - 3.1501078774085E-06)*E + sqrt(PIE4/X); - F1 = (WW1-E)/(X+X); - F2 = (F1+F1+F1-E)/(X+X); - Y = X-7.5E+00; - RT1 = ((((((((((( 5.74429401360115E-16*Y+7.11884203790984E-16)*Y- - 6.736701449826E-14)*Y-6.264613873998E-13)*Y+ - 1.315418927040E-11)*Y-4.23879635610964E-11 )*Y+ - 1.39032379769474E-09 )*Y-4.65449552856856E-08 )*Y+ - 7.34609900170759E-07 )*Y-1.08656008854077E-05 )*Y+ - 1.77930381549953E-04 )*Y-2.39864911618015E-03 )*Y+ - 2.39112249488821E-02; - RT2 = ((((((((((( 1.13464096209120E-14*Y+6.99375313934242E-15)*Y- - 8.595618132088E-13)*Y-5.293620408757E-12)*Y- - 2.492175211635E-11)*Y+2.73681574882729E-09 )*Y- - 1.06656985608482E-08 )*Y-4.40252529648056E-07 )*Y+ - 9.68100917793911E-06 )*Y-1.68211091755327E-04 )*Y+ - 2.69443611274173E-03 )*Y-3.23845035189063E-02 )*Y+ - 2.75969447451882E-01; - RT3 = (((((((((((( 6.66339416996191E-15*Y+1.84955640200794E-13)*Y- - 1.985141104444E-12)*Y-2.309293727603E-11)*Y+ - 3.917984522103E-10)*Y+1.663165279876E-09)*Y- - 6.205591993923E-08)*Y+8.769581622041E-09)*Y+ - 8.97224398620038E-06 )*Y-3.14232666170796E-05 )*Y- - 1.83917335649633E-03 )*Y+3.51246831672571E-02 )*Y- - 3.22335051270860E-01 )*Y+1.73582831755430E+00; - T1 = RT1/(RT1+1.0E+00); - T2 = RT2/(RT2+1.0E+00); - T3 = RT3/(RT3+1.0E+00); - A2 = F2-T1*F1; - A1 = F1-T1*WW1; - WW3 = (A2-T2*A1)/((T3-T2)*(T3-T1)); - WW2 = (T3*A1-A2)/((T3-T2)*(T2-T1)); - WW1 = WW1-WW2-WW3; - } else if (X < 15) { - E = exp(-X); - WW1 = (((-1.8784686463512E-01/X+2.2991849164985E-01)/X - - 4.9893752514047E-01)/X-2.1916512131607E-05)*E - + sqrt(PIE4/X); - F1 = (WW1-E)/(X+X); - F2 = (F1+F1+F1-E)/(X+X); - Y = X-12.5E+00; - RT1 = ((((((((((( 4.42133001283090E-16*Y-2.77189767070441E-15)*Y- - 4.084026087887E-14)*Y+5.379885121517E-13)*Y+ - 1.882093066702E-12)*Y-8.67286219861085E-11 )*Y+ - 7.11372337079797E-10 )*Y-3.55578027040563E-09 )*Y+ - 1.29454702851936E-07 )*Y-4.14222202791434E-06 )*Y+ - 8.04427643593792E-05 )*Y-1.18587782909876E-03 )*Y+ - 1.53435577063174E-02; - RT2 = ((((((((((( 6.85146742119357E-15*Y-1.08257654410279E-14)*Y- - 8.579165965128E-13)*Y+6.642452485783E-12)*Y+ - 4.798806828724E-11)*Y-1.13413908163831E-09 )*Y+ - 7.08558457182751E-09 )*Y-5.59678576054633E-08 )*Y+ - 2.51020389884249E-06 )*Y-6.63678914608681E-05 )*Y+ - 1.11888323089714E-03 )*Y-1.45361636398178E-02 )*Y+ - 1.65077877454402E-01; - RT3 = (((((((((((( 3.20622388697743E-15*Y-2.73458804864628E-14)*Y- - 3.157134329361E-13)*Y+8.654129268056E-12)*Y- - 5.625235879301E-11)*Y-7.718080513708E-10)*Y+ - 2.064664199164E-08)*Y-1.567725007761E-07)*Y- - 1.57938204115055E-06 )*Y+6.27436306915967E-05 )*Y- - 1.01308723606946E-03 )*Y+1.13901881430697E-02 )*Y- - 1.01449652899450E-01 )*Y+7.77203937334739E-01; - T1 = RT1/(RT1+1.0E+00); - T2 = RT2/(RT2+1.0E+00); - T3 = RT3/(RT3+1.0E+00); - A2 = F2-T1*F1; - A1 = F1-T1*WW1; - WW3 = (A2-T2*A1)/((T3-T2)*(T3-T1)); - WW2 = (T3*A1-A2)/((T3-T2)*(T2-T1)); - WW1 = WW1-WW2-WW3; - } else if (X < 33) { - E = exp(-X); - WW1 = (( 1.9623264149430E-01/X-4.9695241464490E-01)/X - - 6.0156581186481E-05)*E + sqrt(PIE4/X); - F1 = (WW1-E)/(X+X); - F2 = (F1+F1+F1-E)/(X+X); - if (X < 20) { - RT1 = ((((((-2.43270989903742E-06*X+3.57901398988359E-04)*X - - 2.34112415981143E-02)*X+7.81425144913975E-01)*X - - 1.73209218219175E+01)*X+2.43517435690398E+02)*X + - (-1.97611541576986E+04/X+9.82441363463929E+03)/X - - 2.07970687843258E+03)*E + R13/(X-R13); - RT2 = (((((-2.62627010965435E-04*X+3.49187925428138E-02)*X - - 3.09337618731880E+00)*X+1.07037141010778E+02)*X - - 2.36659637247087E+03)*X + - ((-2.91669113681020E+06/X + - 1.41129505262758E+06)/X-2.91532335433779E+05)/X + - 3.35202872835409E+04)*E + R23/(X-R23); - RT3 = ((((( 9.31856404738601E-05*X-2.87029400759565E-02)*X - - 7.83503697918455E-01)*X-1.84338896480695E+01)*X + - 4.04996712650414E+02)*X + - (-1.89829509315154E+05/X + - 5.11498390849158E+04)/X-6.88145821789955E+03)*E - + R33/(X-R33); - } else { - RT1 = ((((-4.97561537069643E-04*X-5.00929599665316E-02)*X + - 1.31099142238996E+00)*X-1.88336409225481E+01)*X - - 6.60344754467191E+02 /X+1.64931462413877E+02)*E - + R13/(X-R13); - RT2 = ((((-4.48218898474906E-03*X-5.17373211334924E-01)*X + - 1.13691058739678E+01)*X-1.65426392885291E+02)*X - - 6.30909125686731E+03 /X+1.52231757709236E+03)*E - + R23/(X-R23); - RT3 = ((((-1.38368602394293E-02*X-1.77293428863008E+00)*X + - 1.73639054044562E+01)*X-3.57615122086961E+02)*X - - 1.45734701095912E+04 /X+2.69831813951849E+03)*E - + R33/(X-R33); - } - T1 = RT1/(RT1+1.0E+00); - T2 = RT2/(RT2+1.0E+00); - T3 = RT3/(RT3+1.0E+00); - A2 = F2-T1*F1; - A1 = F1-T1*WW1; - WW3 = (A2-T2*A1)/((T3-T2)*(T3-T1)); - WW2 = (T3*A1-A2)/((T3-T2)*(T2-T1)); - WW1 = WW1-WW2-WW3; - } else if (X < 47) { - WW1 = sqrt(PIE4/X); - E = exp(-X); - RT1 = ((-7.39058467995275E+00*X+3.21318352526305E+02)*X - - 3.99433696473658E+03)*E + R13/(X-R13); - RT2 = ((-7.38726243906513E+01*X+3.13569966333873E+03)*X - - 3.86862867311321E+04)*E + R23/(X-R23); - RT3 = ((-2.63750565461336E+02*X+1.04412168692352E+04)*X - - 1.28094577915394E+05)*E + R33/(X-R33); - WW3 = ((( 1.52258947224714E-01*X-8.30661900042651E+00)*X + - 1.92977367967984E+02)*X-1.67787926005344E+03)*E - + W33*WW1; - WW2 = (( 6.15072615497811E+01*X-2.91980647450269E+03)*X + - 3.80794303087338E+04)*E + W23*WW1; - WW1 = WW1-WW2-WW3; - } else { - WW1 = sqrt(PIE4/X); - RT1 = R13/(X-R13); - RT2 = R23/(X-R23); - RT3 = R33/(X-R33); - WW2 = W23*WW1; - WW3 = W33*WW1; - WW1 = WW1-WW2-WW3; - } - roots[0] = RT1; - roots[1] = RT2; - roots[2] = RT3; - weights[0] = WW1; - weights[1] = WW2; - weights[2] = WW3; - return 0; -} - -static int rys_root4(dtype X, dtype *roots, dtype *weights) -{ - dtype R14, R24, W24, R34, W34, R44, W44; - dtype RT1, RT2, RT3, RT4, WW1, WW2, WW3, WW4; - dtype Y, E; - - R14 = 1.45303521503316E-01; - R24 = 1.33909728812636E+00; - W24 = 2.34479815323517E-01; - R34 = 3.92696350135829E+00; - W34 = 1.92704402415764E-02; - R44 = 8.58863568901199E+00; - W44 = 2.25229076750736E-04; - - if (X <= 3.0E-7) { - RT1 = 3.48198973061471E-02 -4.09645850660395E-03 *X; - RT2 = 3.81567185080042E-01 -4.48902570656719E-02 *X; - RT3 = 1.73730726945891E+00 -2.04389090547327E-01 *X; - RT4 = 1.18463056481549E+01 -1.39368301742312E+00 *X; - WW1 = 3.62683783378362E-01 -3.13844305713928E-02 *X; - WW2 = 3.13706645877886E-01 -8.98046242557724E-02 *X; - WW3 = 2.22381034453372E-01 -1.29314370958973E-01 *X; - WW4 = 1.01228536290376E-01 -8.28299075414321E-02 *X; - } else if (X <= 1.0) { - RT1 = ((((((-1.95309614628539E-10*X+5.19765728707592E-09)*X- - 1.01756452250573E-07 )*X+1.72365935872131E-06 )*X- - 2.61203523522184E-05 )*X+3.52921308769880E-04 )*X- - 4.09645850658433E-03 )*X+3.48198973061469E-02; - RT2 = (((((-1.89554881382342E-08*X+3.07583114342365E-07)*X+ - 1.270981734393E-06)*X-1.417298563884E-04)*X+ - 3.226979163176E-03)*X-4.48902570678178E-02 )*X+ - 3.81567185080039E-01; - RT3 = (((((( 1.77280535300416E-09*X+3.36524958870615E-08)*X- - 2.58341529013893E-07 )*X-1.13644895662320E-05 )*X- - 7.91549618884063E-05 )*X+1.03825827346828E-02 )*X- - 2.04389090525137E-01 )*X+1.73730726945889E+00; - RT4 = (((((-5.61188882415248E-08*X-2.49480733072460E-07)*X+ - 3.428685057114E-06)*X+1.679007454539E-04)*X+ - 4.722855585715E-02)*X-1.39368301737828E+00 )*X+ - 1.18463056481543E+01; - WW1 = ((((((-1.14649303201279E-08*X+1.88015570196787E-07)*X- - 2.33305875372323E-06 )*X+2.68880044371597E-05 )*X- - 2.94268428977387E-04 )*X+3.06548909776613E-03 )*X- - 3.13844305680096E-02 )*X+3.62683783378335E-01; - WW2 = ((((((((-4.11720483772634E-09*X+6.54963481852134E-08)*X- - 7.20045285129626E-07 )*X+6.93779646721723E-06 )*X- - 6.05367572016373E-05 )*X+4.74241566251899E-04 )*X- - 3.26956188125316E-03 )*X+1.91883866626681E-02 )*X- - 8.98046242565811E-02 )*X+3.13706645877886E-01; - WW3 = ((((((((-3.41688436990215E-08*X+5.07238960340773E-07)*X- - 5.01675628408220E-06 )*X+4.20363420922845E-05 )*X- - 3.08040221166823E-04 )*X+1.94431864731239E-03 )*X- - 1.02477820460278E-02 )*X+4.28670143840073E-02 )*X- - 1.29314370962569E-01 )*X+2.22381034453369E-01; - WW4 = ((((((((( 4.99660550769508E-09*X-7.94585963310120E-08)*X+ - 8.359072409485E-07)*X-7.422369210610E-06)*X+ - 5.763374308160E-05)*X-3.86645606718233E-04 )*X+ - 2.18417516259781E-03 )*X-9.99791027771119E-03 )*X+ - 3.48791097377370E-02 )*X-8.28299075413889E-02 )*X+ - 1.01228536290376E-01; - } else if (X <= 5) { - Y = X-3.0E+00; - RT1 = (((((((((-1.48570633747284E-15*Y-1.33273068108777E-13)*Y+ - 4.068543696670E-12)*Y-9.163164161821E-11)*Y+ - 2.046819017845E-09)*Y-4.03076426299031E-08 )*Y+ - 7.29407420660149E-07 )*Y-1.23118059980833E-05 )*Y+ - 1.88796581246938E-04 )*Y-2.53262912046853E-03 )*Y+ - 2.51198234505021E-02; - RT2 = ((((((((( 1.35830583483312E-13*Y-2.29772605964836E-12)*Y- - 3.821500128045E-12)*Y+6.844424214735E-10)*Y- - 1.048063352259E-08)*Y+1.50083186233363E-08 )*Y+ - 3.48848942324454E-06 )*Y-1.08694174399193E-04 )*Y+ - 2.08048885251999E-03 )*Y-2.91205805373793E-02 )*Y+ - 2.72276489515713E-01; - RT3 = ((((((((( 5.02799392850289E-13*Y+1.07461812944084E-11)*Y- - 1.482277886411E-10)*Y-2.153585661215E-09)*Y+ - 3.654087802817E-08)*Y+5.15929575830120E-07 )*Y- - 9.52388379435709E-06 )*Y-2.16552440036426E-04 )*Y+ - 9.03551469568320E-03 )*Y-1.45505469175613E-01 )*Y+ - 1.21449092319186E+00; - RT4 = (((((((((-1.08510370291979E-12*Y+6.41492397277798E-11)*Y+ - 7.542387436125E-10)*Y-2.213111836647E-09)*Y- - 1.448228963549E-07)*Y-1.95670833237101E-06 )*Y- - 1.07481314670844E-05 )*Y+1.49335941252765E-04 )*Y+ - 4.87791531990593E-02 )*Y-1.10559909038653E+00 )*Y+ - 8.09502028611780E+00; - WW1 = ((((((((((-4.65801912689961E-14*Y+7.58669507106800E-13)*Y- - 1.186387548048E-11)*Y+1.862334710665E-10)*Y- - 2.799399389539E-09)*Y+4.148972684255E-08)*Y- - 5.933568079600E-07)*Y+8.168349266115E-06)*Y- - 1.08989176177409E-04 )*Y+1.41357961729531E-03 )*Y- - 1.87588361833659E-02 )*Y+2.89898651436026E-01; - WW2 = ((((((((((((-1.46345073267549E-14*Y+2.25644205432182E-13)*Y- - 3.116258693847E-12)*Y+4.321908756610E-11)*Y- - 5.673270062669E-10)*Y+7.006295962960E-09)*Y- - 8.120186517000E-08)*Y+8.775294645770E-07)*Y- - 8.77829235749024E-06 )*Y+8.04372147732379E-05 )*Y- - 6.64149238804153E-04 )*Y+4.81181506827225E-03 )*Y- - 2.88982669486183E-02 )*Y+1.56247249979288E-01; - WW3 = ((((((((((((( 9.06812118895365E-15*Y-1.40541322766087E-13)* - Y+1.919270015269E-12)*Y-2.605135739010E-11)*Y+ - 3.299685839012E-10)*Y-3.86354139348735E-09 )*Y+ - 4.16265847927498E-08 )*Y-4.09462835471470E-07 )*Y+ - 3.64018881086111E-06 )*Y-2.88665153269386E-05 )*Y+ - 2.00515819789028E-04 )*Y-1.18791896897934E-03 )*Y+ - 5.75223633388589E-03 )*Y-2.09400418772687E-02 )*Y+ - 4.85368861938873E-02; - WW4 = ((((((((((((((-9.74835552342257E-16*Y+1.57857099317175E-14)* - Y-2.249993780112E-13)*Y+3.173422008953E-12)*Y- - 4.161159459680E-11)*Y+5.021343560166E-10)*Y- - 5.545047534808E-09)*Y+5.554146993491E-08)*Y- - 4.99048696190133E-07 )*Y+3.96650392371311E-06 )*Y- - 2.73816413291214E-05 )*Y+1.60106988333186E-04 )*Y- - 7.64560567879592E-04 )*Y+2.81330044426892E-03 )*Y- - 7.16227030134947E-03 )*Y+9.66077262223353E-03; - } else if (X <= 10.0) { - Y = X-7.5E+00; - RT1 = ((((((((( 4.64217329776215E-15*Y-6.27892383644164E-15)*Y+ - 3.462236347446E-13)*Y-2.927229355350E-11)*Y+ - 5.090355371676E-10)*Y-9.97272656345253E-09 )*Y+ - 2.37835295639281E-07 )*Y-4.60301761310921E-06 )*Y+ - 8.42824204233222E-05 )*Y-1.37983082233081E-03 )*Y+ - 1.66630865869375E-02; - RT2 = ((((((((( 2.93981127919047E-14*Y+8.47635639065744E-13)*Y- - 1.446314544774E-11)*Y-6.149155555753E-12)*Y+ - 8.484275604612E-10)*Y-6.10898827887652E-08 )*Y+ - 2.39156093611106E-06 )*Y-5.35837089462592E-05 )*Y+ - 1.00967602595557E-03 )*Y-1.57769317127372E-02 )*Y+ - 1.74853819464285E-01; - RT3 = (((((((((( 2.93523563363000E-14*Y-6.40041776667020E-14)*Y- - 2.695740446312E-12)*Y+1.027082960169E-10)*Y- - 5.822038656780E-10)*Y-3.159991002539E-08)*Y+ - 4.327249251331E-07)*Y+4.856768455119E-06)*Y- - 2.54617989427762E-04 )*Y+5.54843378106589E-03 )*Y- - 7.95013029486684E-02 )*Y+7.20206142703162E-01; - RT4 = (((((((((((-1.62212382394553E-14*Y+7.68943641360593E-13)*Y+ - 5.764015756615E-12)*Y-1.380635298784E-10)*Y- - 1.476849808675E-09)*Y+1.84347052385605E-08 )*Y+ - 3.34382940759405E-07 )*Y-1.39428366421645E-06 )*Y- - 7.50249313713996E-05 )*Y-6.26495899187507E-04 )*Y+ - 4.69716410901162E-02 )*Y-6.66871297428209E-01 )*Y+ - 4.11207530217806E+00; - WW1 = ((((((((((-1.65995045235997E-15*Y+6.91838935879598E-14)*Y- - 9.131223418888E-13)*Y+1.403341829454E-11)*Y- - 3.672235069444E-10)*Y+6.366962546990E-09)*Y- - 1.039220021671E-07)*Y+1.959098751715E-06)*Y- - 3.33474893152939E-05 )*Y+5.72164211151013E-04 )*Y- - 1.05583210553392E-02 )*Y+2.26696066029591E-01; - WW2 = ((((((((((((-3.57248951192047E-16*Y+6.25708409149331E-15)*Y- - 9.657033089714E-14)*Y+1.507864898748E-12)*Y- - 2.332522256110E-11)*Y+3.428545616603E-10)*Y- - 4.698730937661E-09)*Y+6.219977635130E-08)*Y- - 7.83008889613661E-07 )*Y+9.08621687041567E-06 )*Y- - 9.86368311253873E-05 )*Y+9.69632496710088E-04 )*Y- - 8.14594214284187E-03 )*Y+8.50218447733457E-02; - WW3 = ((((((((((((( 1.64742458534277E-16*Y-2.68512265928410E-15)* - Y+3.788890667676E-14)*Y-5.508918529823E-13)*Y+ - 7.555896810069E-12)*Y-9.69039768312637E-11 )*Y+ - 1.16034263529672E-09 )*Y-1.28771698573873E-08 )*Y+ - 1.31949431805798E-07 )*Y-1.23673915616005E-06 )*Y+ - 1.04189803544936E-05 )*Y-7.79566003744742E-05 )*Y+ - 5.03162624754434E-04 )*Y-2.55138844587555E-03 )*Y+ - 1.13250730954014E-02; - WW4 = ((((((((((((((-1.55714130075679E-17*Y+2.57193722698891E-16)* - Y-3.626606654097E-15)*Y+5.234734676175E-14)*Y- - 7.067105402134E-13)*Y+8.793512664890E-12)*Y- - 1.006088923498E-10)*Y+1.050565098393E-09)*Y- - 9.91517881772662E-09 )*Y+8.35835975882941E-08 )*Y- - 6.19785782240693E-07 )*Y+3.95841149373135E-06 )*Y- - 2.11366761402403E-05 )*Y+9.00474771229507E-05 )*Y- - 2.78777909813289E-04 )*Y+5.26543779837487E-04; - } else if (X <= 15) { - Y = X-12.5E+00; - RT1 = ((((((((((( 4.94869622744119E-17*Y+8.03568805739160E-16)*Y- - 5.599125915431E-15)*Y-1.378685560217E-13)*Y+ - 7.006511663249E-13)*Y+1.30391406991118E-11 )*Y+ - 8.06987313467541E-11 )*Y-5.20644072732933E-09 )*Y+ - 7.72794187755457E-08 )*Y-1.61512612564194E-06 )*Y+ - 4.15083811185831E-05 )*Y-7.87855975560199E-04 )*Y+ - 1.14189319050009E-02; - RT2 = ((((((((((( 4.89224285522336E-16*Y+1.06390248099712E-14)*Y- - 5.446260182933E-14)*Y-1.613630106295E-12)*Y+ - 3.910179118937E-12)*Y+1.90712434258806E-10 )*Y+ - 8.78470199094761E-10 )*Y-5.97332993206797E-08 )*Y+ - 9.25750831481589E-07 )*Y-2.02362185197088E-05 )*Y+ - 4.92341968336776E-04 )*Y-8.68438439874703E-03 )*Y+ - 1.15825965127958E-01; - RT3 = (((((((((( 6.12419396208408E-14*Y+1.12328861406073E-13)*Y- - 9.051094103059E-12)*Y-4.781797525341E-11)*Y+ - 1.660828868694E-09)*Y+4.499058798868E-10)*Y- - 2.519549641933E-07)*Y+4.977444040180E-06)*Y- - 1.25858350034589E-04 )*Y+2.70279176970044E-03 )*Y- - 3.99327850801083E-02 )*Y+4.33467200855434E-01; - RT4 = ((((((((((( 4.63414725924048E-14*Y-4.72757262693062E-14)*Y- - 1.001926833832E-11)*Y+6.074107718414E-11)*Y+ - 1.576976911942E-09)*Y-2.01186401974027E-08 )*Y- - 1.84530195217118E-07 )*Y+5.02333087806827E-06 )*Y+ - 9.66961790843006E-06 )*Y-1.58522208889528E-03 )*Y+ - 2.80539673938339E-02 )*Y-2.78953904330072E-01 )*Y+ - 1.82835655238235E+00; - WW4 = ((((((((((((( 2.90401781000996E-18*Y-4.63389683098251E-17)* - Y+6.274018198326E-16)*Y-8.936002188168E-15)*Y+ - 1.194719074934E-13)*Y-1.45501321259466E-12 )*Y+ - 1.64090830181013E-11 )*Y-1.71987745310181E-10 )*Y+ - 1.63738403295718E-09 )*Y-1.39237504892842E-08 )*Y+ - 1.06527318142151E-07 )*Y-7.27634957230524E-07 )*Y+ - 4.12159381310339E-06 )*Y-1.74648169719173E-05 )*Y+ - 8.50290130067818E-05; - WW3 = ((((((((((((-4.19569145459480E-17*Y+5.94344180261644E-16)*Y- - 1.148797566469E-14)*Y+1.881303962576E-13)*Y- - 2.413554618391E-12)*Y+3.372127423047E-11)*Y- - 4.933988617784E-10)*Y+6.116545396281E-09)*Y- - 6.69965691739299E-08 )*Y+7.52380085447161E-07 )*Y- - 8.08708393262321E-06 )*Y+6.88603417296672E-05 )*Y- - 4.67067112993427E-04 )*Y+5.42313365864597E-03; - WW2 = ((((((((((-6.22272689880615E-15*Y+1.04126809657554E-13)*Y- - 6.842418230913E-13)*Y+1.576841731919E-11)*Y- - 4.203948834175E-10)*Y+6.287255934781E-09)*Y- - 8.307159819228E-08)*Y+1.356478091922E-06)*Y- - 2.08065576105639E-05 )*Y+2.52396730332340E-04 )*Y- - 2.94484050194539E-03 )*Y+6.01396183129168E-02; - WW1 = (((-1.8784686463512E-01/X+2.2991849164985E-01)/X - - 4.9893752514047E-01)/X-2.1916512131607E-05)*exp(-X) + - sqrt(PIE4/X)-WW4-WW3-WW2; - } else if (X <= 20) { - WW1 = sqrt(PIE4/X); - Y = X-17.5E+00; - RT1 = ((((((((((( 4.36701759531398E-17*Y-1.12860600219889E-16)*Y- - 6.149849164164E-15)*Y+5.820231579541E-14)*Y+ - 4.396602872143E-13)*Y-1.24330365320172E-11 )*Y+ - 6.71083474044549E-11 )*Y+2.43865205376067E-10 )*Y+ - 1.67559587099969E-08 )*Y-9.32738632357572E-07 )*Y+ - 2.39030487004977E-05 )*Y-4.68648206591515E-04 )*Y+ - 8.34977776583956E-03; - RT2 = ((((((((((( 4.98913142288158E-16*Y-2.60732537093612E-16)*Y- - 7.775156445127E-14)*Y+5.766105220086E-13)*Y+ - 6.432696729600E-12)*Y-1.39571683725792E-10 )*Y+ - 5.95451479522191E-10 )*Y+2.42471442836205E-09 )*Y+ - 2.47485710143120E-07 )*Y-1.14710398652091E-05 )*Y+ - 2.71252453754519E-04 )*Y-4.96812745851408E-03 )*Y+ - 8.26020602026780E-02; - RT3 = ((((((((((( 1.91498302509009E-15*Y+1.48840394311115E-14)*Y- - 4.316925145767E-13)*Y+1.186495793471E-12)*Y+ - 4.615806713055E-11)*Y-5.54336148667141E-10 )*Y+ - 3.48789978951367E-10 )*Y-2.79188977451042E-09 )*Y+ - 2.09563208958551E-06 )*Y-6.76512715080324E-05 )*Y+ - 1.32129867629062E-03 )*Y-2.05062147771513E-02 )*Y+ - 2.88068671894324E-01; - RT4 = (((((((((((-5.43697691672942E-15*Y-1.12483395714468E-13)*Y+ - 2.826607936174E-12)*Y-1.266734493280E-11)*Y- - 4.258722866437E-10)*Y+9.45486578503261E-09 )*Y- - 5.86635622821309E-08 )*Y-1.28835028104639E-06 )*Y+ - 4.41413815691885E-05 )*Y-7.61738385590776E-04 )*Y+ - 9.66090902985550E-03 )*Y-1.01410568057649E-01 )*Y+ - 9.54714798156712E-01; - WW4 = ((((((((((((-7.56882223582704E-19*Y+7.53541779268175E-18)*Y- - 1.157318032236E-16)*Y+2.411195002314E-15)*Y- - 3.601794386996E-14)*Y+4.082150659615E-13)*Y- - 4.289542980767E-12)*Y+5.086829642731E-11)*Y- - 6.35435561050807E-10 )*Y+6.82309323251123E-09 )*Y- - 5.63374555753167E-08 )*Y+3.57005361100431E-07 )*Y- - 2.40050045173721E-06 )*Y+4.94171300536397E-05; - WW3 = (((((((((((-5.54451040921657E-17*Y+2.68748367250999E-16)*Y+ - 1.349020069254E-14)*Y-2.507452792892E-13)*Y+ - 1.944339743818E-12)*Y-1.29816917658823E-11 )*Y+ - 3.49977768819641E-10 )*Y-8.67270669346398E-09 )*Y+ - 1.31381116840118E-07 )*Y-1.36790720600822E-06 )*Y+ - 1.19210697673160E-05 )*Y-1.42181943986587E-04 )*Y+ - 4.12615396191829E-03; - WW2 = (((((((((((-1.86506057729700E-16*Y+1.16661114435809E-15)*Y+ - 2.563712856363E-14)*Y-4.498350984631E-13)*Y+ - 1.765194089338E-12)*Y+9.04483676345625E-12 )*Y+ - 4.98930345609785E-10 )*Y-2.11964170928181E-08 )*Y+ - 3.98295476005614E-07 )*Y-5.49390160829409E-06 )*Y+ - 7.74065155353262E-05 )*Y-1.48201933009105E-03 )*Y+ - 4.97836392625268E-02; - WW1 = (( 1.9623264149430E-01/X-4.9695241464490E-01)/X - - 6.0156581186481E-05)*exp(-X)+WW1-WW2-WW3-WW4; - } else if (X <= 35) { - WW1 = sqrt(PIE4/X); - E = exp(-X); - RT1 = ((((((-4.45711399441838E-05*X+1.27267770241379E-03)*X - - 2.36954961381262E-01)*X+1.54330657903756E+01)*X - - 5.22799159267808E+02)*X+1.05951216669313E+04)*X + - (-2.51177235556236E+06/X+8.72975373557709E+05)/X - - 1.29194382386499E+05)*E + R14/(X-R14); - RT2 = (((((-7.85617372254488E-02*X+6.35653573484868E+00)*X - - 3.38296938763990E+02)*X+1.25120495802096E+04)*X - - 3.16847570511637E+05)*X + - ((-1.02427466127427E+09/X + - 3.70104713293016E+08)/X-5.87119005093822E+07)/X + - 5.38614211391604E+06)*E + R24/(X-R24); - RT3 = (((((-2.37900485051067E-01*X+1.84122184400896E+01)*X - - 1.00200731304146E+03)*X+3.75151841595736E+04)*X - - 9.50626663390130E+05)*X + - ((-2.88139014651985E+09/X + - 1.06625915044526E+09)/X-1.72465289687396E+08)/X + - 1.60419390230055E+07)*E + R34/(X-R34); - RT4 = ((((((-6.00691586407385E-04*X-3.64479545338439E-01)*X + - 1.57496131755179E+01)*X-6.54944248734901E+02)*X + - 1.70830039597097E+04)*X-2.90517939780207E+05)*X + - (3.49059698304732E+07/X-1.64944522586065E+07)/X + - 2.96817940164703E+06)*E + R44/(X-R44); - if (X <= 25) - WW4 = ((((((( 2.33766206773151E-07*X- - 3.81542906607063E-05)*X +3.51416601267000E-03)*X- - 1.66538571864728E-01)*X +4.80006136831847E+00)*X- - 8.73165934223603E+01)*X +9.77683627474638E+02)*X + - 1.66000945117640E+04/X -6.14479071209961E+03)*E + W44*WW1; - else - WW4 = (((((( 5.74245945342286E-06*X- - 7.58735928102351E-05)*X +2.35072857922892E-04)*X- - 3.78812134013125E-03)*X +3.09871652785805E-01)*X- - 7.11108633061306E+00)*X +5.55297573149528E+01)*E + W44*WW1; - WW3 = (((((( 2.36392855180768E-04*X-9.16785337967013E-03)*X + - 4.62186525041313E-01)*X-1.96943786006540E+01)*X + - 4.99169195295559E+02)*X-6.21419845845090E+03)*X + - ((+5.21445053212414E+07/X-1.34113464389309E+07)/X + - 1.13673298305631E+06)/X-2.81501182042707E+03)*E + W34*WW1; - WW2 = (((((( 7.29841848989391E-04*X-3.53899555749875E-02)*X + - 2.07797425718513E+00)*X-1.00464709786287E+02)*X + - 3.15206108877819E+03)*X-6.27054715090012E+04)*X + - (+1.54721246264919E+07/X-5.26074391316381E+06)/X + - 7.67135400969617E+05)*E + W24*WW1; - WW1 = (( 1.9623264149430E-01/X-4.9695241464490E-01)/X - - 6.0156581186481E-05)*E + WW1-WW2-WW3-WW4; - } else if (X <= 53) { - WW1 = sqrt(PIE4/X); - E = exp(-X)*pow(X,4); - RT4 = ((-2.19135070169653E-03*X-1.19108256987623E-01)*X - - 7.50238795695573E-01)*E + R44/(X-R44); - RT3 = ((-9.65842534508637E-04*X-4.49822013469279E-02)*X + - 6.08784033347757E-01)*E + R34/(X-R34); - RT2 = ((-3.62569791162153E-04*X-9.09231717268466E-03)*X + - 1.84336760556262E-01)*E + R24/(X-R24); - RT1 = ((-4.07557525914600E-05*X-6.88846864931685E-04)*X + - 1.74725309199384E-02)*E + R14/(X-R14); - WW4 = (( 5.76631982000990E-06*X-7.89187283804890E-05)*X + - 3.28297971853126E-04)*E + W44*WW1; - WW3 = (( 2.08294969857230E-04*X-3.77489954837361E-03)*X + - 2.09857151617436E-02)*E + W34*WW1; - WW2 = (( 6.16374517326469E-04*X-1.26711744680092E-02)*X + - 8.14504890732155E-02)*E + W24*WW1; - WW1 = WW1-WW2-WW3-WW4; - } else { - WW1 = sqrt(PIE4/X); - RT1 = R14/(X-R14); - RT2 = R24/(X-R24); - RT3 = R34/(X-R34); - RT4 = R44/(X-R44); - WW4 = W44*WW1; - WW3 = W34*WW1; - WW2 = W24*WW1; - WW1 = WW1-WW2-WW3-WW4; - } - roots[0] = RT1; - roots[1] = RT2; - roots[2] = RT3; - roots[3] = RT4; - weights[0] = WW1; - weights[1] = WW2; - weights[2] = WW3; - weights[3] = WW4; - return 0; -} - -static int rys_root5(dtype X, dtype *roots, dtype *weights) -{ - dtype R15,R25,W25,R35,W35,R45,W45,R55,W55; - dtype RT1, RT2, RT3, RT4, RT5, WW1, WW2, WW3, WW4, WW5; - dtype Y, E, XXX; - - R15 = 1.17581320211778E-01; - R25 = 1.07456201243690E+00; - W25 = 2.70967405960535E-01; - R35 = 3.08593744371754E+00; - W35 = 3.82231610015404E-02; - R45 = 6.41472973366203E+00; - W45 = 1.51614186862443E-03; - R55 = 1.18071894899717E+01; - W55 = 8.62130526143657E-06; - - if (X < 3.e-7){ - RT1 = 2.26659266316985E-02 -2.15865967920897E-03 *X; - RT2 = 2.31271692140903E-01 -2.20258754389745E-02 *X; - RT3 = 8.57346024118836E-01 -8.16520023025515E-02 *X; - RT4 = 2.97353038120346E+00 -2.83193369647137E-01 *X; - RT5 = 1.84151859759051E+01 -1.75382723579439E+00 *X; - WW1 = 2.95524224714752E-01 -1.96867576909777E-02 *X; - WW2 = 2.69266719309995E-01 -5.61737590184721E-02 *X; - WW3 = 2.19086362515981E-01 -9.71152726793658E-02 *X; - WW4 = 1.49451349150580E-01 -1.02979262193565E-01 *X; - WW5 = 6.66713443086877E-02 -5.73782817488315E-02 *X; - } else if (X < 1.0){ - RT1 = ((((((-4.46679165328413E-11*X+1.21879111988031E-09)*X- - 2.62975022612104E-08 )*X+5.15106194905897E-07 )*X- - 9.27933625824749E-06 )*X+1.51794097682482E-04 )*X- - 2.15865967920301E-03 )*X+2.26659266316985E-02; - RT2 = (((((( 1.93117331714174E-10*X-4.57267589660699E-09)*X+ - 2.48339908218932E-08 )*X+1.50716729438474E-06 )*X- - 6.07268757707381E-05 )*X+1.37506939145643E-03 )*X- - 2.20258754419939E-02 )*X+2.31271692140905E-01; - RT3 = ((((( 4.84989776180094E-09*X+1.31538893944284E-07)*X- - 2.766753852879E-06)*X-7.651163510626E-05)*X+ - 4.033058545972E-03)*X-8.16520022916145E-02 )*X+ - 8.57346024118779E-01; - RT4 = ((((-2.48581772214623E-07*X-4.34482635782585E-06)*X- - 7.46018257987630E-07 )*X+1.01210776517279E-02 )*X- - 2.83193369640005E-01 )*X+2.97353038120345E+00; - RT5 = (((((-8.92432153868554E-09*X+1.77288899268988E-08)*X+ - 3.040754680666E-06)*X+1.058229325071E-04)*X+ - 4.596379534985E-02)*X-1.75382723579114E+00 )*X+ - 1.84151859759049E+01; - WW1 = ((((((-2.03822632771791E-09*X+3.89110229133810E-08)*X- - 5.84914787904823E-07 )*X+8.30316168666696E-06 )*X- - 1.13218402310546E-04 )*X+1.49128888586790E-03 )*X- - 1.96867576904816E-02 )*X+2.95524224714749E-01; - WW2 = ((((((( 8.62848118397570E-09*X-1.38975551148989E-07)*X+ - 1.602894068228E-06)*X-1.646364300836E-05)*X+ - 1.538445806778E-04)*X-1.28848868034502E-03 )*X+ - 9.38866933338584E-03 )*X-5.61737590178812E-02 )*X+ - 2.69266719309991E-01; - WW3 = ((((((((-9.41953204205665E-09*X+1.47452251067755E-07)*X- - 1.57456991199322E-06 )*X+1.45098401798393E-05 )*X- - 1.18858834181513E-04 )*X+8.53697675984210E-04 )*X- - 5.22877807397165E-03 )*X+2.60854524809786E-02 )*X- - 9.71152726809059E-02 )*X+2.19086362515979E-01; - WW4 = ((((((((-3.84961617022042E-08*X+5.66595396544470E-07)*X- - 5.52351805403748E-06 )*X+4.53160377546073E-05 )*X- - 3.22542784865557E-04 )*X+1.95682017370967E-03 )*X- - 9.77232537679229E-03 )*X+3.79455945268632E-02 )*X- - 1.02979262192227E-01 )*X+1.49451349150573E-01; - WW5 = ((((((((( 4.09594812521430E-09*X-6.47097874264417E-08)*X+ - 6.743541482689E-07)*X-5.917993920224E-06)*X+ - 4.531969237381E-05)*X-2.99102856679638E-04 )*X+ - 1.65695765202643E-03 )*X-7.40671222520653E-03 )*X+ - 2.50889946832192E-02 )*X-5.73782817487958E-02 )*X+ - 6.66713443086877E-02; - } else if (X < 5.0) { - Y = X-3.0E+00; - RT1 = ((((((((-2.58163897135138E-14*Y+8.14127461488273E-13)*Y- - 2.11414838976129E-11 )*Y+5.09822003260014E-10 )*Y- - 1.16002134438663E-08 )*Y+2.46810694414540E-07 )*Y- - 4.92556826124502E-06 )*Y+9.02580687971053E-05 )*Y- - 1.45190025120726E-03 )*Y+1.73416786387475E-02; - RT2 = ((((((((( 1.04525287289788E-14*Y+5.44611782010773E-14)*Y- - 4.831059411392E-12)*Y+1.136643908832E-10)*Y- - 1.104373076913E-09)*Y-2.35346740649916E-08 )*Y+ - 1.43772622028764E-06 )*Y-4.23405023015273E-05 )*Y+ - 9.12034574793379E-04 )*Y-1.52479441718739E-02 )*Y+ - 1.76055265928744E-01; - RT3 = (((((((((-6.89693150857911E-14*Y+5.92064260918861E-13)*Y+ - 1.847170956043E-11)*Y-3.390752744265E-10)*Y- - 2.995532064116E-09)*Y+1.57456141058535E-07 )*Y- - 3.95859409711346E-07 )*Y-9.58924580919747E-05 )*Y+ - 3.23551502557785E-03 )*Y-5.97587007636479E-02 )*Y+ - 6.46432853383057E-01; - RT4 = ((((((((-3.61293809667763E-12*Y-2.70803518291085E-11)*Y+ - 8.83758848468769E-10 )*Y+1.59166632851267E-08 )*Y- - 1.32581997983422E-07 )*Y-7.60223407443995E-06 )*Y- - 7.41019244900952E-05 )*Y+9.81432631743423E-03 )*Y- - 2.23055570487771E-01 )*Y+2.21460798080643E+00; - RT5 = ((((((((( 7.12332088345321E-13*Y+3.16578501501894E-12)*Y- - 8.776668218053E-11)*Y-2.342817613343E-09)*Y- - 3.496962018025E-08)*Y-3.03172870136802E-07 )*Y+ - 1.50511293969805E-06 )*Y+1.37704919387696E-04 )*Y+ - 4.70723869619745E-02 )*Y-1.47486623003693E+00 )*Y+ - 1.35704792175847E+01; - WW1 = ((((((((( 1.04348658616398E-13*Y-1.94147461891055E-12)*Y+ - 3.485512360993E-11)*Y-6.277497362235E-10)*Y+ - 1.100758247388E-08)*Y-1.88329804969573E-07 )*Y+ - 3.12338120839468E-06 )*Y-5.04404167403568E-05 )*Y+ - 8.00338056610995E-04 )*Y-1.30892406559521E-02 )*Y+ - 2.47383140241103E-01; - WW2 = ((((((((((( 3.23496149760478E-14*Y-5.24314473469311E-13)*Y+ - 7.743219385056E-12)*Y-1.146022750992E-10)*Y+ - 1.615238462197E-09)*Y-2.15479017572233E-08 )*Y+ - 2.70933462557631E-07 )*Y-3.18750295288531E-06 )*Y+ - 3.47425221210099E-05 )*Y-3.45558237388223E-04 )*Y+ - 3.05779768191621E-03 )*Y-2.29118251223003E-02 )*Y+ - 1.59834227924213E-01; - WW3 = ((((((((((((-3.42790561802876E-14*Y+5.26475736681542E-13)*Y- - 7.184330797139E-12)*Y+9.763932908544E-11)*Y- - 1.244014559219E-09)*Y+1.472744068942E-08)*Y- - 1.611749975234E-07)*Y+1.616487851917E-06)*Y- - 1.46852359124154E-05 )*Y+1.18900349101069E-04 )*Y- - 8.37562373221756E-04 )*Y+4.93752683045845E-03 )*Y- - 2.25514728915673E-02 )*Y+6.95211812453929E-02; - WW4 = ((((((((((((( 1.04072340345039E-14*Y-1.60808044529211E-13)* - Y+2.183534866798E-12)*Y-2.939403008391E-11)*Y+ - 3.679254029085E-10)*Y-4.23775673047899E-09 )*Y+ - 4.46559231067006E-08 )*Y-4.26488836563267E-07 )*Y+ - 3.64721335274973E-06 )*Y-2.74868382777722E-05 )*Y+ - 1.78586118867488E-04 )*Y-9.68428981886534E-04 )*Y+ - 4.16002324339929E-03 )*Y-1.28290192663141E-02 )*Y+ - 2.22353727685016E-02; - WW5 = ((((((((((((((-8.16770412525963E-16*Y+1.31376515047977E-14)* - Y-1.856950818865E-13)*Y+2.596836515749E-12)*Y- - 3.372639523006E-11)*Y+4.025371849467E-10)*Y- - 4.389453269417E-09)*Y+4.332753856271E-08)*Y- - 3.82673275931962E-07 )*Y+2.98006900751543E-06 )*Y- - 2.00718990300052E-05 )*Y+1.13876001386361E-04 )*Y- - 5.23627942443563E-04 )*Y+1.83524565118203E-03 )*Y- - 4.37785737450783E-03 )*Y+5.36963805223095E-03; - } else if (X < 10.0) { - Y = X-7.5E+00; - RT1 = ((((((((-1.13825201010775E-14*Y+1.89737681670375E-13)*Y- - 4.81561201185876E-12 )*Y+1.56666512163407E-10 )*Y- - 3.73782213255083E-09 )*Y+9.15858355075147E-08 )*Y- - 2.13775073585629E-06 )*Y+4.56547356365536E-05 )*Y- - 8.68003909323740E-04 )*Y+1.22703754069176E-02; - RT2 = (((((((((-3.67160504428358E-15*Y+1.27876280158297E-14)*Y- - 1.296476623788E-12)*Y+1.477175434354E-11)*Y+ - 5.464102147892E-10)*Y-2.42538340602723E-08 )*Y+ - 8.20460740637617E-07 )*Y-2.20379304598661E-05 )*Y+ - 4.90295372978785E-04 )*Y-9.14294111576119E-03 )*Y+ - 1.22590403403690E-01; - RT3 = ((((((((( 1.39017367502123E-14*Y-6.96391385426890E-13)*Y+ - 1.176946020731E-12)*Y+1.725627235645E-10)*Y- - 3.686383856300E-09)*Y+2.87495324207095E-08 )*Y+ - 1.71307311000282E-06 )*Y-7.94273603184629E-05 )*Y+ - 2.00938064965897E-03 )*Y-3.63329491677178E-02 )*Y+ - 4.34393683888443E-01; - RT4 = ((((((((((-1.27815158195209E-14*Y+1.99910415869821E-14)*Y+ - 3.753542914426E-12)*Y-2.708018219579E-11)*Y- - 1.190574776587E-09)*Y+1.106696436509E-08)*Y+ - 3.954955671326E-07)*Y-4.398596059588E-06)*Y- - 2.01087998907735E-04 )*Y+7.89092425542937E-03 )*Y- - 1.42056749162695E-01 )*Y+1.39964149420683E+00; - RT5 = ((((((((((-1.19442341030461E-13*Y-2.34074833275956E-12)*Y+ - 6.861649627426E-12)*Y+6.082671496226E-10)*Y+ - 5.381160105420E-09)*Y-6.253297138700E-08)*Y- - 2.135966835050E-06)*Y-2.373394341886E-05)*Y+ - 2.88711171412814E-06 )*Y+4.85221195290753E-02 )*Y- - 1.04346091985269E+00 )*Y+7.89901551676692E+00; - WW1 = ((((((((( 7.95526040108997E-15*Y-2.48593096128045E-13)*Y+ - 4.761246208720E-12)*Y-9.535763686605E-11)*Y+ - 2.225273630974E-09)*Y-4.49796778054865E-08 )*Y+ - 9.17812870287386E-07 )*Y-1.86764236490502E-05 )*Y+ - 3.76807779068053E-04 )*Y-8.10456360143408E-03 )*Y+ - 2.01097936411496E-01; - WW2 = ((((((((((( 1.25678686624734E-15*Y-2.34266248891173E-14)*Y+ - 3.973252415832E-13)*Y-6.830539401049E-12)*Y+ - 1.140771033372E-10)*Y-1.82546185762009E-09 )*Y+ - 2.77209637550134E-08 )*Y-4.01726946190383E-07 )*Y+ - 5.48227244014763E-06 )*Y-6.95676245982121E-05 )*Y+ - 8.05193921815776E-04 )*Y-8.15528438784469E-03 )*Y+ - 9.71769901268114E-02; - WW3 = ((((((((((((-8.20929494859896E-16*Y+1.37356038393016E-14)*Y- - 2.022863065220E-13)*Y+3.058055403795E-12)*Y- - 4.387890955243E-11)*Y+5.923946274445E-10)*Y- - 7.503659964159E-09)*Y+8.851599803902E-08)*Y- - 9.65561998415038E-07 )*Y+9.60884622778092E-06 )*Y- - 8.56551787594404E-05 )*Y+6.66057194311179E-04 )*Y- - 4.17753183902198E-03 )*Y+2.25443826852447E-02; - WW4 = ((((((((((((((-1.08764612488790E-17*Y+1.85299909689937E-16)* - Y-2.730195628655E-15)*Y+4.127368817265E-14)*Y- - 5.881379088074E-13)*Y+7.805245193391E-12)*Y- - 9.632707991704E-11)*Y+1.099047050624E-09)*Y- - 1.15042731790748E-08 )*Y+1.09415155268932E-07 )*Y- - 9.33687124875935E-07 )*Y+7.02338477986218E-06 )*Y- - 4.53759748787756E-05 )*Y+2.41722511389146E-04 )*Y- - 9.75935943447037E-04 )*Y+2.57520532789644E-03; - WW5 = ((((((((((((((( 7.28996979748849E-19*Y-1.26518146195173E-17) - *Y+1.886145834486E-16)*Y-2.876728287383E-15)*Y+ - 4.114588668138E-14)*Y-5.44436631413933E-13 )*Y+ - 6.64976446790959E-12 )*Y-7.44560069974940E-11 )*Y+ - 7.57553198166848E-10 )*Y-6.92956101109829E-09 )*Y+ - 5.62222859033624E-08 )*Y-3.97500114084351E-07 )*Y+ - 2.39039126138140E-06 )*Y-1.18023950002105E-05 )*Y+ - 4.52254031046244E-05 )*Y-1.21113782150370E-04 )*Y+ - 1.75013126731224E-04; - } else if (X < 15.0) { - Y = X-12.5E+00; - RT1 = ((((((((((-4.16387977337393E-17*Y+7.20872997373860E-16)*Y+ - 1.395993802064E-14)*Y+3.660484641252E-14)*Y- - 4.154857548139E-12)*Y+2.301379846544E-11)*Y- - 1.033307012866E-09)*Y+3.997777641049E-08)*Y- - 9.35118186333939E-07 )*Y+2.38589932752937E-05 )*Y- - 5.35185183652937E-04 )*Y+8.85218988709735E-03; - RT2 = ((((((((((-4.56279214732217E-16*Y+6.24941647247927E-15)*Y+ - 1.737896339191E-13)*Y+8.964205979517E-14)*Y- - 3.538906780633E-11)*Y+9.561341254948E-11)*Y- - 9.772831891310E-09)*Y+4.240340194620E-07)*Y- - 1.02384302866534E-05 )*Y+2.57987709704822E-04 )*Y- - 5.54735977651677E-03 )*Y+8.68245143991948E-02; - RT3 = ((((((((((-2.52879337929239E-15*Y+2.13925810087833E-14)*Y+ - 7.884307667104E-13)*Y-9.023398159510E-13)*Y- - 5.814101544957E-11)*Y-1.333480437968E-09)*Y- - 2.217064940373E-08)*Y+1.643290788086E-06)*Y- - 4.39602147345028E-05 )*Y+1.08648982748911E-03 )*Y- - 2.13014521653498E-02 )*Y+2.94150684465425E-01; - RT4 = ((((((((((-6.42391438038888E-15*Y+5.37848223438815E-15)*Y+ - 8.960828117859E-13)*Y+5.214153461337E-11)*Y- - 1.106601744067E-10)*Y-2.007890743962E-08)*Y+ - 1.543764346501E-07)*Y+4.520749076914E-06)*Y- - 1.88893338587047E-04 )*Y+4.73264487389288E-03 )*Y- - 7.91197893350253E-02 )*Y+8.60057928514554E-01; - RT5 = (((((((((((-2.24366166957225E-14*Y+4.87224967526081E-14)*Y+ - 5.587369053655E-12)*Y-3.045253104617E-12)*Y- - 1.223983883080E-09)*Y-2.05603889396319E-09 )*Y+ - 2.58604071603561E-07 )*Y+1.34240904266268E-06 )*Y- - 5.72877569731162E-05 )*Y-9.56275105032191E-04 )*Y+ - 4.23367010370921E-02 )*Y-5.76800927133412E-01 )*Y+ - 3.87328263873381E+00; - WW1 = ((((((((( 8.98007931950169E-15*Y+7.25673623859497E-14)*Y+ - 5.851494250405E-14)*Y-4.234204823846E-11)*Y+ - 3.911507312679E-10)*Y-9.65094802088511E-09 )*Y+ - 3.42197444235714E-07 )*Y-7.51821178144509E-06 )*Y+ - 1.94218051498662E-04 )*Y-5.38533819142287E-03 )*Y+ - 1.68122596736809E-01; - WW2 = ((((((((((-1.05490525395105E-15*Y+1.96855386549388E-14)*Y- - 5.500330153548E-13)*Y+1.003849567976E-11)*Y- - 1.720997242621E-10)*Y+3.533277061402E-09)*Y- - 6.389171736029E-08)*Y+1.046236652393E-06)*Y- - 1.73148206795827E-05 )*Y+2.57820531617185E-04 )*Y- - 3.46188265338350E-03 )*Y+7.03302497508176E-02; - WW3 = ((((((((((( 3.60020423754545E-16*Y-6.24245825017148E-15)*Y+ - 9.945311467434E-14)*Y-1.749051512721E-12)*Y+ - 2.768503957853E-11)*Y-4.08688551136506E-10 )*Y+ - 6.04189063303610E-09 )*Y-8.23540111024147E-08 )*Y+ - 1.01503783870262E-06 )*Y-1.20490761741576E-05 )*Y+ - 1.26928442448148E-04 )*Y-1.05539461930597E-03 )*Y+ - 1.15543698537013E-02; - WW4 = ((((((((((((( 2.51163533058925E-18*Y-4.31723745510697E-17)* - Y+6.557620865832E-16)*Y-1.016528519495E-14)*Y+ - 1.491302084832E-13)*Y-2.06638666222265E-12 )*Y+ - 2.67958697789258E-11 )*Y-3.23322654638336E-10 )*Y+ - 3.63722952167779E-09 )*Y-3.75484943783021E-08 )*Y+ - 3.49164261987184E-07 )*Y-2.92658670674908E-06 )*Y+ - 2.12937256719543E-05 )*Y-1.19434130620929E-04 )*Y+ - 6.45524336158384E-04; - WW5 = ((((((((((((((-1.29043630202811E-19*Y+2.16234952241296E-18)* - Y-3.107631557965E-17)*Y+4.570804313173E-16)*Y- - 6.301348858104E-15)*Y+8.031304476153E-14)*Y- - 9.446196472547E-13)*Y+1.018245804339E-11)*Y- - 9.96995451348129E-11 )*Y+8.77489010276305E-10 )*Y- - 6.84655877575364E-09 )*Y+4.64460857084983E-08 )*Y- - 2.66924538268397E-07 )*Y+1.24621276265907E-06 )*Y- - 4.30868944351523E-06 )*Y+9.94307982432868E-06; - } else if (X < 20.0){ - Y = X-17.5E+00; - RT1 = (((((((((( 1.91875764545740E-16*Y+7.8357401095707E-16)*Y- - 3.260875931644E-14)*Y-1.186752035569E-13)*Y+ - 4.275180095653E-12)*Y+3.357056136731E-11)*Y- - 1.123776903884E-09)*Y+1.231203269887E-08)*Y- - 3.99851421361031E-07 )*Y+1.45418822817771E-05 )*Y- - 3.49912254976317E-04 )*Y+6.67768703938812E-03; - RT2 = (((((((((( 2.02778478673555E-15*Y+1.01640716785099E-14)*Y- - 3.385363492036E-13)*Y-1.615655871159E-12)*Y+ - 4.527419140333E-11)*Y+3.853670706486E-10)*Y- - 1.184607130107E-08)*Y+1.347873288827E-07)*Y- - 4.47788241748377E-06 )*Y+1.54942754358273E-04 )*Y- - 3.55524254280266E-03 )*Y+6.44912219301603E-02; - RT3 = (((((((((( 7.79850771456444E-15*Y+6.00464406395001E-14)*Y- - 1.249779730869E-12)*Y-1.020720636353E-11)*Y+ - 1.814709816693E-10)*Y+1.766397336977E-09)*Y- - 4.603559449010E-08)*Y+5.863956443581E-07)*Y- - 2.03797212506691E-05 )*Y+6.31405161185185E-04 )*Y- - 1.30102750145071E-02 )*Y+2.10244289044705E-01; - RT4 = (((((((((((-2.92397030777912E-15*Y+1.94152129078465E-14)*Y+ - 4.859447665850E-13)*Y-3.217227223463E-12)*Y- - 7.484522135512E-11)*Y+7.19101516047753E-10 )*Y+ - 6.88409355245582E-09 )*Y-1.44374545515769E-07 )*Y+ - 2.74941013315834E-06 )*Y-1.02790452049013E-04 )*Y+ - 2.59924221372643E-03 )*Y-4.35712368303551E-02 )*Y+ - 5.62170709585029E-01; - RT5 = ((((((((((( 1.17976126840060E-14*Y+1.24156229350669E-13)*Y- - 3.892741622280E-12)*Y-7.755793199043E-12)*Y+ - 9.492190032313E-10)*Y-4.98680128123353E-09 )*Y- - 1.81502268782664E-07 )*Y+2.69463269394888E-06 )*Y+ - 2.50032154421640E-05 )*Y-1.33684303917681E-03 )*Y+ - 2.29121951862538E-02 )*Y-2.45653725061323E-01 )*Y+ - 1.89999883453047E+00; - WW1 = (((((((((( 1.74841995087592E-15*Y-6.95671892641256E-16)*Y- - 3.000659497257E-13)*Y+2.021279817961E-13)*Y+ - 3.853596935400E-11)*Y+1.461418533652E-10)*Y- - 1.014517563435E-08)*Y+1.132736008979E-07)*Y- - 2.86605475073259E-06 )*Y+1.21958354908768E-04 )*Y- - 3.86293751153466E-03 )*Y+1.45298342081522E-01; - WW2 = ((((((((((-1.11199320525573E-15*Y+1.85007587796671E-15)*Y+ - 1.220613939709E-13)*Y+1.275068098526E-12)*Y- - 5.341838883262E-11)*Y+6.161037256669E-10)*Y- - 1.009147879750E-08)*Y+2.907862965346E-07)*Y- - 6.12300038720919E-06 )*Y+1.00104454489518E-04 )*Y- - 1.80677298502757E-03 )*Y+5.78009914536630E-02; - WW3 = ((((((((((-9.49816486853687E-16*Y+6.67922080354234E-15)*Y+ - 2.606163540537E-15)*Y+1.983799950150E-12)*Y- - 5.400548574357E-11)*Y+6.638043374114E-10)*Y- - 8.799518866802E-09)*Y+1.791418482685E-07)*Y- - 2.96075397351101E-06 )*Y+3.38028206156144E-05 )*Y- - 3.58426847857878E-04 )*Y+8.39213709428516E-03; - WW4 = ((((((((((( 1.33829971060180E-17*Y-3.44841877844140E-16)*Y+ - 4.745009557656E-15)*Y-6.033814209875E-14)*Y+ - 1.049256040808E-12)*Y-1.70859789556117E-11 )*Y+ - 2.15219425727959E-10 )*Y-2.52746574206884E-09 )*Y+ - 3.27761714422960E-08 )*Y-3.90387662925193E-07 )*Y+ - 3.46340204593870E-06 )*Y-2.43236345136782E-05 )*Y+ - 3.54846978585226E-04; - WW5 = ((((((((((((( 2.69412277020887E-20*Y-4.24837886165685E-19)* - Y+6.030500065438E-18)*Y-9.069722758289E-17)*Y+ - 1.246599177672E-15)*Y-1.56872999797549E-14 )*Y+ - 1.87305099552692E-13 )*Y-2.09498886675861E-12 )*Y+ - 2.11630022068394E-11 )*Y-1.92566242323525E-10 )*Y+ - 1.62012436344069E-09 )*Y-1.23621614171556E-08 )*Y+ - 7.72165684563049E-08 )*Y-3.59858901591047E-07 )*Y+ - 2.43682618601000E-06; - } else if (X < 25.0) { - Y = X-22.5E+00; - RT1 = (((((((((-1.13927848238726E-15*Y+7.39404133595713E-15)*Y+ - 1.445982921243E-13)*Y-2.676703245252E-12)*Y+ - 5.823521627177E-12)*Y+2.17264723874381E-10 )*Y+ - 3.56242145897468E-09 )*Y-3.03763737404491E-07 )*Y+ - 9.46859114120901E-06 )*Y-2.30896753853196E-04 )*Y+ - 5.24663913001114E-03; - RT2 = (((((((((( 2.89872355524581E-16*Y-1.22296292045864E-14)*Y+ - 6.184065097200E-14)*Y+1.649846591230E-12)*Y- - 2.729713905266E-11)*Y+3.709913790650E-11)*Y+ - 2.216486288382E-09)*Y+4.616160236414E-08)*Y- - 3.32380270861364E-06 )*Y+9.84635072633776E-05 )*Y- - 2.30092118015697E-03 )*Y+5.00845183695073E-02; - RT3 = (((((((((( 1.97068646590923E-15*Y-4.89419270626800E-14)*Y+ - 1.136466605916E-13)*Y+7.546203883874E-12)*Y- - 9.635646767455E-11)*Y-8.295965491209E-11)*Y+ - 7.534109114453E-09)*Y+2.699970652707E-07)*Y- - 1.42982334217081E-05 )*Y+3.78290946669264E-04 )*Y- - 8.03133015084373E-03 )*Y+1.58689469640791E-01; - RT4 = (((((((((( 1.33642069941389E-14*Y-1.55850612605745E-13)*Y- - 7.522712577474E-13)*Y+3.209520801187E-11)*Y- - 2.075594313618E-10)*Y-2.070575894402E-09)*Y+ - 7.323046997451E-09)*Y+1.851491550417E-06)*Y- - 6.37524802411383E-05 )*Y+1.36795464918785E-03 )*Y- - 2.42051126993146E-02 )*Y+3.97847167557815E-01; - RT5 = ((((((((((-6.07053986130526E-14*Y+1.04447493138843E-12)*Y- - 4.286617818951E-13)*Y-2.632066100073E-10)*Y+ - 4.804518986559E-09)*Y-1.835675889421E-08)*Y- - 1.068175391334E-06)*Y+3.292234974141E-05)*Y- - 5.94805357558251E-04 )*Y+8.29382168612791E-03 )*Y- - 9.93122509049447E-02 )*Y+1.09857804755042E+00; - WW1 = (((((((((-9.10338640266542E-15*Y+1.00438927627833E-13)*Y+ - 7.817349237071E-13)*Y-2.547619474232E-11)*Y+ - 1.479321506529E-10)*Y+1.52314028857627E-09 )*Y+ - 9.20072040917242E-09 )*Y-2.19427111221848E-06 )*Y+ - 8.65797782880311E-05 )*Y-2.82718629312875E-03 )*Y+ - 1.28718310443295E-01; - WW2 = ((((((((( 5.52380927618760E-15*Y-6.43424400204124E-14)*Y- - 2.358734508092E-13)*Y+8.261326648131E-12)*Y+ - 9.229645304956E-11)*Y-5.68108973828949E-09 )*Y+ - 1.22477891136278E-07 )*Y-2.11919643127927E-06 )*Y+ - 4.23605032368922E-05 )*Y-1.14423444576221E-03 )*Y+ - 5.06607252890186E-02; - WW3 = ((((((((( 3.99457454087556E-15*Y-5.11826702824182E-14)*Y- - 4.157593182747E-14)*Y+4.214670817758E-12)*Y+ - 6.705582751532E-11)*Y-3.36086411698418E-09 )*Y+ - 6.07453633298986E-08 )*Y-7.40736211041247E-07 )*Y+ - 8.84176371665149E-06 )*Y-1.72559275066834E-04 )*Y+ - 7.16639814253567E-03; - WW4 = (((((((((((-2.14649508112234E-18*Y-2.45525846412281E-18)*Y+ - 6.126212599772E-16)*Y-8.526651626939E-15)*Y+ - 4.826636065733E-14)*Y-3.39554163649740E-13 )*Y+ - 1.67070784862985E-11 )*Y-4.42671979311163E-10 )*Y+ - 6.77368055908400E-09 )*Y-7.03520999708859E-08 )*Y+ - 6.04993294708874E-07 )*Y-7.80555094280483E-06 )*Y+ - 2.85954806605017E-04; - WW5 = ((((((((((((-5.63938733073804E-21*Y+6.92182516324628E-20)*Y- - 1.586937691507E-18)*Y+3.357639744582E-17)*Y- - 4.810285046442E-16)*Y+5.386312669975E-15)*Y- - 6.117895297439E-14)*Y+8.441808227634E-13)*Y- - 1.18527596836592E-11 )*Y+1.36296870441445E-10 )*Y- - 1.17842611094141E-09 )*Y+7.80430641995926E-09 )*Y- - 5.97767417400540E-08 )*Y+1.65186146094969E-06; - } else if (X < 40) { - WW1 = sqrt(PIE4/X); - E = exp(-X); - RT1 = ((((((((-1.73363958895356E-06*X+1.19921331441483E-04)*X - - 1.59437614121125E-02)*X+1.13467897349442E+00)*X - - 4.47216460864586E+01)*X+1.06251216612604E+03)*X - - 1.52073917378512E+04)*X+1.20662887111273E+05)*X - - 4.07186366852475E+05)*E + R15/(X-R15); - RT2 = ((((((((-1.60102542621710E-05*X+1.10331262112395E-03)*X - - 1.50043662589017E-01)*X+1.05563640866077E+01)*X - - 4.10468817024806E+02)*X+9.62604416506819E+03)*X - - 1.35888069838270E+05)*X+1.06107577038340E+06)*X - - 3.51190792816119E+06)*E + R25/(X-R25); - RT3 = ((((((((-4.48880032128422E-05*X+2.69025112122177E-03)*X - - 4.01048115525954E-01)*X+2.78360021977405E+01)*X - - 1.04891729356965E+03)*X+2.36985942687423E+04)*X - - 3.19504627257548E+05)*X+2.34879693563358E+06)*X - - 7.16341568174085E+06)*E + R35/(X-R35); - RT4 = ((((((((-6.38526371092582E-05*X-2.29263585792626E-03)*X - - 7.65735935499627E-02)*X+9.12692349152792E+00)*X - - 2.32077034386717E+02)*X+2.81839578728845E+02)*X + - 9.59529683876419E+04)*X-1.77638956809518E+06)*X + - 1.02489759645410E+07)*E + R45/(X-R45); - RT5 = ((((((((-3.59049364231569E-05*X-2.25963977930044E-02)*X + - 1.12594870794668E+00)*X-4.56752462103909E+01)*X + - 1.05804526830637E+03)*X-1.16003199605875E+04)*X - - 4.07297627297272E+04)*X+2.22215528319857E+06)*X - - 1.61196455032613E+07)*E + R55/(X-R55); - WW5 = (((((((((-4.61100906133970E-10*X+1.43069932644286E-07)*X - - 1.63960915431080E-05)*X+1.15791154612838E-03)*X - - 5.30573476742071E-02)*X+1.61156533367153E+00)*X - - 3.23248143316007E+01)*X+4.12007318109157E+02)*X - - 3.02260070158372E+03)*X+9.71575094154768E+03)*E + W55*WW1; - WW4 = (((((((((-2.40799435809950E-08*X+8.12621667601546E-06)*X - - 9.04491430884113E-04)*X+6.37686375770059E-02)*X - - 2.96135703135647E+00)*X+9.15142356996330E+01)*X - - 1.86971865249111E+03)*X+2.42945528916947E+04)*X - - 1.81852473229081E+05)*X+5.96854758661427E+05)*E + W45*WW1; - WW3 = (((((((( 1.83574464457207E-05*X-1.54837969489927E-03)*X + - 1.18520453711586E-01)*X-6.69649981309161E+00)*X + - 2.44789386487321E+02)*X-5.68832664556359E+03)*X + - 8.14507604229357E+04)*X-6.55181056671474E+05)*X + - 2.26410896607237E+06)*E + W35*WW1; - WW2 = (((((((( 2.77778345870650E-05*X-2.22835017655890E-03)*X + - 1.61077633475573E-01)*X-8.96743743396132E+00)*X + - 3.28062687293374E+02)*X-7.65722701219557E+03)*X + - 1.10255055017664E+05)*X-8.92528122219324E+05)*X + - 3.10638627744347E+06)*E + W25*WW1; - WW1 = WW1-0.01962E+00*E-WW2-WW3-WW4-WW5; - } else if (X < 59.0) { - WW1 = sqrt(PIE4/X); - XXX = X * X * X; - E = XXX*exp(-X); - RT1 = (((-2.43758528330205E-02*X+2.07301567989771E+00)*X - - 6.45964225381113E+01)*X+7.14160088655470E+02)*E + R15/(X-R15); - RT2 = (((-2.28861955413636E-01*X+1.93190784733691E+01)*X - - 5.99774730340912E+02)*X+6.61844165304871E+03)*E + R25/(X-R25); - RT3 = (((-6.95053039285586E-01*X+5.76874090316016E+01)*X - - 1.77704143225520E+03)*X+1.95366082947811E+04)*E + R35/(X-R35); - RT4 = (((-1.58072809087018E+00*X+1.27050801091948E+02)*X - - 3.86687350914280E+03)*X+4.23024828121420E+04)*E + R45/(X-R45); - RT5 = (((-3.33963830405396E+00*X+2.51830424600204E+02)*X - - 7.57728527654961E+03)*X+8.21966816595690E+04)*E + R55/(X-R55); - E = XXX*E; - WW5 = (( 1.35482430510942E-08*X-3.27722199212781E-07)*X + - 2.41522703684296E-06)*E + W55*WW1; - WW4 = (( 1.23464092261605E-06*X-3.55224564275590E-05)*X + - 3.03274662192286E-04)*E + W45*WW1; - WW3 = (( 1.34547929260279E-05*X-4.19389884772726E-04)*X + - 3.87706687610809E-03)*E + W35*WW1; - WW2 = (( 2.09539509123135E-05*X-6.87646614786982E-04)*X + - 6.68743788585688E-03)*E + W25*WW1; - WW1 = WW1-WW2-WW3-WW4-WW5; - } else { - WW1 = sqrt(PIE4/X); - RT1 = R15/(X-R15); - RT2 = R25/(X-R25); - RT3 = R35/(X-R35); - RT4 = R45/(X-R45); - RT5 = R55/(X-R55); - WW2 = W25*WW1; - WW3 = W35*WW1; - WW4 = W45*WW1; - WW5 = W55*WW1; - WW1 = WW1-WW2-WW3-WW4-WW5; - } - roots[0] = RT1; - roots[1] = RT2; - roots[2] = RT3; - roots[3] = RT4; - roots[4] = RT5; - weights[0] = WW1; - weights[1] = WW2; - weights[2] = WW3; - weights[3] = WW4; - weights[4] = WW5; - return 0; -} - -#define POLYNOMIAL_VALUE1(p, a, order, x) \ -p = a[order]; \ -for (i = 1; i <= order; i++) { \ - p = p * x + a[order-i]; \ -} - -#define SET_ZERO(a, n, start) \ - for (k = start; k < n; ++k) { \ - for (i = 0; i < n; ++i) { \ - a[i + k * n] = 0; \ - } \ - } \ - -static int R_dsmit(dtype *cs, dtype *fmt_ints, int n) -{ - int i, j, k; - dtype fac, dot, tmp; - dtype v[MXRYSROOTS]; - - fac = -fmt_ints[1] / fmt_ints[0]; - tmp = fmt_ints[2] + fac * fmt_ints[1]; - if (tmp <= 0) { - //fprintf(stderr, "libcint::rys_roots negative value in sqrt for roots %d (j=1)\n", n-1); - SET_ZERO(cs, n, 1); - return 1; - } - tmp = 1 / sqrt(tmp); - cs[0+0*n] = 1 / sqrt(fmt_ints[0]); - cs[0+1*n] = fac * tmp; - cs[1+1*n] = tmp; - - for (j = 2; j < n; ++j) { - for (k = 0; k < j; ++k) { - v[k] = 0; - } - fac = fmt_ints[j + j]; - for (k = 0; k < j; ++k) { - dot = 0; - for (i = 0; i <= k; ++i) { - dot += cs[i + k * n] * fmt_ints[i+j]; - } - for (i = 0; i <= k; ++i) { - v[i] -= dot * cs[i + k * n]; - } - fac -= dot * dot; - } - - if (fac <= 0) { - - SET_ZERO(cs, n, j); - if (fac == 0) { - return 0; - } - //fprintf(stderr, "libcint::rys_roots negative value in sqrt for roots %d (j=%d)\n", n-1, j); - return j; - } - fac = 1 / sqrt(fac); - cs[j + j * n] = fac; - for (k = 0; k < j; ++k) { - cs[k + j * n] = fac * v[k]; - } - } - return 0; -} - - -static int _rdk_rys_roots(int nroots, dtype *fmt_ints, - dtype *roots, dtype *weights) -{ - int i, k, j, order; - int nroots1 = nroots + 1; - dtype rt[MXRYSROOTS + MXRYSROOTS * MXRYSROOTS]; - dtype *cs = rt + nroots1; - dtype *a; - dtype root, poly, dum; - - - if (fmt_ints[0] == 0) { - for (k = 0; k < nroots; ++k) { - roots[k] = 0; - weights[k] = 0; - } - return 0; - } - if (nroots == 1) { - roots[0] = fmt_ints[1] / (fmt_ints[0] - fmt_ints[1]); - weights[0] = fmt_ints[0]; - return 0; - } - - int error = R_dsmit(cs, fmt_ints, nroots1); - if (error) { - return 1; - } - error = _CINT_polynomial_roots(rt, cs, nroots); - if (error) { - return error; - } - - for (k = 0; k < nroots; ++k) { - root = rt[k]; - - - - - if (root == 1) { - roots[k] = 0; - weights[k] = 0; - continue; - } - - dum = 1 / fmt_ints[0]; - for (j = 1; j < nroots; ++j) { - order = j; - a = cs + j * nroots1; - - POLYNOMIAL_VALUE1(poly, a, order, root); - dum += poly * poly; - } - roots[k] = root / (1 - root); - weights[k] = 1 / dum; - } - return 0; -} - -int CINTrys_schmidt(int nroots, dtype x, dtype lower, dtype *roots, dtype *weights) -{ - dtype fmt_ints[MXRYSROOTS*2]; - if (lower == 0) { - gamma_inc_like(fmt_ints, x, nroots*2); - } else { - fmt_erfc_like(fmt_ints, x, lower, nroots*2); - } - return _rdk_rys_roots(nroots, fmt_ints, roots, weights); -} - - -#ifdef HAVE_SQRTL -#define SQRTL sqrtl -#else -static dtype c99_sqrtl(dtype x) -{ - dtype z = sqrt(x); - - - - return (z*z + x)/(z * 2); -} -#define SQRTL c99_sqrtl -#endif - -#ifdef HAVE_EXPL -#define EXPL expl -#else - - -static dtype c99_expl(dtype x) -{ - return exp(x); -} -#define EXPL c99_expl -#endif - -static int R_lsmit(dtype *cs, dtype *fmt_ints, int n) -{ - int i, j, k; - dtype fac, dot, tmp; - dtype v[MXRYSROOTS]; - - fac = -fmt_ints[1] / fmt_ints[0]; - tmp = fmt_ints[2] + fac * fmt_ints[1]; - if (tmp <= 0) { - //fprintf(stderr, "libcint::rys_roots negative value in sqrtl for roots %d (j=1)\n", n-1); - SET_ZERO(cs, n, 1); - return 1; - } - - - //cs[0+0*n] = 1 / SQRTL(fmt_ints[0]); - //p = 1 / sqrt(tmp); - tmp = 1 / sqrt(tmp); - cs[0+0*n] = 1 / sqrt(fmt_ints[0]); - cs[0+1*n] = fac *tmp; - cs[1+1*n] = tmp; - /* - tmp = 1 / SQRTL(tmp); - cs[0+0*n] = 1 / SQRTL(fmt_ints[0]); - cs[0+1*n] = fac * tmp; - cs[1+1*n] = tmp; - - */ - - for (j = 2; j < n; ++j) { - for (k = 0; k < j; ++k) { - v[k] = 0; - } - fac = fmt_ints[j + j]; - for (k = 0; k < j; ++k) { - dot = 0; - for (i = 0; i <= k; ++i) { - dot += cs[i + k * n] * fmt_ints[i+j]; - } - for (i = 0; i <= k; ++i) { - v[i] -= dot * cs[i + k * n]; - } - fac -= dot * dot; - } - - if (fac <= 0) { - - SET_ZERO(cs, n, j); - if (fac == 0) { - return 0; - } - //fprintf(stderr, "libcint::rys_roots negative value in sqrtl for roots %d (j=%d)\n", n-1, j); - return j; - } - //fac = 1 / SQRTL(fac); - fac = 1 / sqrt(fac); - cs[j + j * n] = fac; - for (k = 0; k < j; ++k) { - cs[k + j * n] = fac * v[k]; - } - - } - return 0; -} - -int CINTlrys_schmidt(int nroots, dtype x, dtype lower, dtype *roots, dtype *weights) -{ - int i, k, j, order, error; - int nroots1 = nroots + 1; - dtype fmt_ints[MXRYSROOTS * 2 + MXRYSROOTS * MXRYSROOTS]; - dtype *qcs = fmt_ints + nroots1 * 2; - dtype rt[MXRYSROOTS + MXRYSROOTS * MXRYSROOTS]; - dtype *cs = rt + nroots; - dtype *a; - dtype root, poly, dum, dum0; - - if (lower == 0) { - lgamma_inc_like(fmt_ints, x, nroots*2); - } else { - fmt_lerfc_like(fmt_ints, x, lower, nroots*2); - } - - if (fmt_ints[0] == 0) { - for (k = 0; k < nroots; ++k) { - roots[k] = 0; - weights[k] = 0; - } - return 0; - } - - if (nroots == 1) { - rt[0] = fmt_ints[1] / fmt_ints[0]; - } else { - error = R_lsmit(qcs, fmt_ints, nroots1); - if (error) { - return error; - } - for (k = 1; k < nroots1; k++) { - for (i = 0; i <= k; i++) { - cs[k * nroots1 + i] = qcs[k * nroots1 + i]; - } - } - - error = _CINT_polynomial_roots(rt, cs, nroots); - if (error) { - return error; - } - } - - dum0 = 1 / fmt_ints[0]; - for (k = 0; k < nroots; ++k) { - root = rt[k]; - if (root == 1) { - roots[k] = 0; - weights[k] = 0; - continue; - } - - dum = dum0; - for (j = 1; j < nroots; ++j) { - order = j; - a = cs + j * nroots1; - - POLYNOMIAL_VALUE1(poly, a, order, root); - dum += poly * poly; - } - roots[k] = root / (1 - root); - weights[k] = 1 / dum; - } - return 0; -} - -#ifdef HAVE_QUADMATH_H - - - - -#endif - - - - -//#define MAX(I,J) ((I) > (J) ? (I) : (J)) -//#define MIN(I,J) ((I) < (J) ? (I) : (J)) - -int GTOmax_shell_dim(const int *ao_loc, const int *shls_slice, int ncenter) -{ - int i; - int i0 = shls_slice[0]; - int i1 = shls_slice[1]; - int di = 0; - for (i = 1; i < ncenter; i++) { - i0 = MIN(i0, shls_slice[i*2 ]); - i1 = MAX(i1, shls_slice[i*2+1]); - } - for (i = i0; i < i1; i++) { - di = MAX(di, ao_loc[i+1]-ao_loc[i]); - } - return di; -} - -#ifdef __cplusplus -int GTOmax_cache_size(int (*intor)(...), int *shls_slice, int ncenter, - int *atm, int natm, int *bas, int nbas, dtype *env) -#else -int GTOmax_cache_size(int (*intor)(), int *shls_slice, int ncenter, - int *atm, int natm, int *bas, int nbas, dtype *env) -#endif -{ - int i, n; - int i0 = shls_slice[0]; - int i1 = shls_slice[1]; - for (i = 1; i < ncenter; i++) { - i0 = MIN(i0, shls_slice[i*2 ]); - i1 = MAX(i1, shls_slice[i*2+1]); - } - int shls[4]; - int cache_size = 0; - for (i = i0; i < i1; i++) { - shls[0] = i; - shls[1] = i; - shls[2] = i; - shls[3] = i; - n = (*intor)(NULL, NULL, shls, atm, natm, bas, nbas, env, NULL, NULL); - cache_size = MAX(cache_size, n); - } - return cache_size; -} - - -#ifdef __cplusplus -void GTOnr2e_fill_s1(int (*intor)(...), int (*fprescreen)(...), - dtype *eri, dtype *buf, int comp, int ishp, int jshp, - int *shls_slice, int *ao_loc, CINTOpt *cintopt, - int *atm, int natm, int *bas, int nbas, dtype *env, int _WHICH_INTEGRAL) - -#else -void GTOnr2e_fill_s1(int (*intor)(), int (*fprescreen)(), - dtype *eri, dtype *buf, int comp, int ishp, int jshp, - int *shls_slice, int *ao_loc, CINTOpt *cintopt, - int *atm, int natm, int *bas, int nbas, dtype *env, int _WHICH_INTEGRAL) -#endif -{ - WHICH_INTEGRAL = WHICH_INTEGRAL; - int ish0 = shls_slice[0]; - int ish1 = shls_slice[1]; - int jsh0 = shls_slice[2]; - int jsh1 = shls_slice[3]; - int ksh0 = shls_slice[4]; - int ksh1 = shls_slice[5]; - int lsh0 = shls_slice[6]; - int lsh1 = shls_slice[7]; - int ni = ao_loc[ish1] - ao_loc[ish0]; - int nj = ao_loc[jsh1] - ao_loc[jsh0]; - int nk = ao_loc[ksh1] - ao_loc[ksh0]; - int nl = ao_loc[lsh1] - ao_loc[lsh0]; - size_t nij = ni * nj; - size_t nkl = nk * nl; - size_t neri = nij * nkl; - - int ish = ishp + ish0; - int jsh = jshp + jsh0; - int i0 = ao_loc[ish] - ao_loc[ish0]; - int j0 = ao_loc[jsh] - ao_loc[jsh0]; - eri += nkl * (i0 * nj + j0); - - int di = ao_loc[ish+1] - ao_loc[ish]; - int dj = ao_loc[jsh+1] - ao_loc[jsh]; - int dij = di * dj; - int k0, l0, dk, dl, dijk, dijkl; - int i, j, k, l, icomp; - int ksh, lsh; - int shls[4]; - dtype *eri0, *peri, *buf0, *pbuf, *cache; - - shls[0] = ish; - shls[1] = jsh; - //printf("Which_integral %d\n", WHICH_INTEGRAL); - - for (ksh = ksh0; ksh < ksh1; ksh++) { - for (lsh = lsh0; lsh < lsh1; lsh++) { - shls[2] = ksh; - shls[3] = lsh; - k0 = ao_loc[ksh] - ao_loc[ksh0]; - l0 = ao_loc[lsh] - ao_loc[lsh0]; - dk = ao_loc[ksh+1] - ao_loc[ksh]; - dl = ao_loc[lsh+1] - ao_loc[lsh]; - dijk = dij * dk; - dijkl = dijk * dl; - cache = buf + dijkl * comp; - - FINT not_empty; - if (WHICH_INTEGRAL == INT2E_SPH){ - //printf(">> int2e_sph\n"); - not_empty = int2e_sph(buf, NULL, shls, atm, natm, bas, nbas, env, cintopt, cache); - //printf("%d\n", not_empty); - } - else if (WHICH_INTEGRAL == INT2E_IP1_SPH){ - not_empty = int2e_ip1_sph(buf, NULL, shls, atm, natm, bas, nbas, env, cintopt, cache); - } - - if (not_empty - //(*fprescreen)(shls, atm, bas, env) && - //(*intor)(buf, NULL, shls, atm, natm, bas, nbas, env, cintopt, cache) - //int2e_sph(buf, NULL, shls, atm, natm, bas, nbas, env, cintopt, cache) - ) { - //printf("inside\n"); - eri0 = eri + k0*nl+l0; - buf0 = buf; - for (icomp = 0; icomp < comp; icomp++) { - for (i = 0; i < di; i++) { - for (j = 0; j < dj; j++) { - peri = eri0 + nkl*(i*nj+j); - for (k = 0; k < dk; k++) { - for (pbuf = buf0 + k*dij + j*di + i, - l = 0; l < dl; l++) { - peri[k*nl+l] = pbuf[l*dijk]; - } } - } } - buf0 += dijkl; - eri0 += neri; - } - } else { - eri0 = eri + k0*nl+l0; - for (icomp = 0; icomp < comp; icomp++) { - for (i = 0; i < di; i++) { - for (j = 0; j < dj; j++) { - peri = eri0 + nkl*(i*nj+j); - for (k = 0; k < dk; k++) { - for (l = 0; l < dl; l++) { - peri[k*nl+l] = 0; - } - } - } } - eri0 += neri; - } - } - } } -} - -#ifdef __cplusplus -void GTOnr2e_fill_s2ij(int (*intor)(...), int (*fprescreen)(...), - dtype *eri, dtype *buf, int comp, int ishp, int jshp, - int *shls_slice, int *ao_loc, CINTOpt *cintopt, - int *atm, int natm, int *bas, int nbas, dtype *env) -#else -void GTOnr2e_fill_s2ij(int (*intor)(), int (*fprescreen)(), - dtype *eri, dtype *buf, int comp, int ishp, int jshp, - int *shls_slice, int *ao_loc, CINTOpt *cintopt, - int *atm, int natm, int *bas, int nbas, dtype *env) -#endif -{ - if (ishp < jshp) { - return; - } - - int ish0 = shls_slice[0]; - int ish1 = shls_slice[1]; - int jsh0 = shls_slice[2]; - - int ksh0 = shls_slice[4]; - int ksh1 = shls_slice[5]; - int lsh0 = shls_slice[6]; - int lsh1 = shls_slice[7]; - int ni = ao_loc[ish1] - ao_loc[ish0]; - - int nk = ao_loc[ksh1] - ao_loc[ksh0]; - int nl = ao_loc[lsh1] - ao_loc[lsh0]; - size_t nij = ni * (ni+1) / 2; - size_t nkl = nk * nl; - size_t neri = nij * nkl; - - int ish = ishp + ish0; - int jsh = jshp + jsh0; - int i0 = ao_loc[ish] - ao_loc[ish0]; - int j0 = ao_loc[jsh] - ao_loc[jsh0]; - eri += nkl * (i0*(i0+1)/2 + j0); - - int di = ao_loc[ish+1] - ao_loc[ish]; - int dj = ao_loc[jsh+1] - ao_loc[jsh]; - int dij = di * dj; - int k0, l0, dk, dl, dijk, dijkl; - int i, j, k, l, icomp; - int ksh, lsh; - int shls[4]; - dtype *eri0, *peri0, *peri, *buf0, *pbuf, *cache; - - shls[0] = ish; - shls[1] = jsh; - - for (ksh = ksh0; ksh < ksh1; ksh++) { - for (lsh = lsh0; lsh < lsh1; lsh++) { - shls[2] = ksh; - shls[3] = lsh; - k0 = ao_loc[ksh] - ao_loc[ksh0]; - l0 = ao_loc[lsh] - ao_loc[lsh0]; - dk = ao_loc[ksh+1] - ao_loc[ksh]; - dl = ao_loc[lsh+1] - ao_loc[lsh]; - dijk = dij * dk; - dijkl = dijk * dl; - cache = buf + dijkl * comp; - if ((*fprescreen)(shls, atm, bas, env) && - (*intor)(buf, NULL, shls, atm, natm, bas, nbas, env, cintopt, cache)) { - eri0 = eri + k0*nl+l0; - buf0 = buf; - for (icomp = 0; icomp < comp; icomp++) { - peri0 = eri0; - if (ishp > jshp) { - for (i = 0; i < di; i++, peri0+=nkl*(i0+i)) { - for (j = 0; j < dj; j++) { - peri = peri0 + nkl*j; - for (k = 0; k < dk; k++) { - for (pbuf = buf0 + k*dij + j*di + i, - l = 0; l < dl; l++) { - peri[k*nl+l] = pbuf[l*dijk]; - } } - } } - } else { - for (i = 0; i < di; i++, peri0+=nkl*(i0+i)) { - for (j = 0; j <= i; j++) { - peri = peri0 + nkl*j; - for (k = 0; k < dk; k++) { - for (pbuf = buf0 + k*dij + j*di + i, - l = 0; l < dl; l++) { - peri[k*nl+l] = pbuf[l*dijk]; - } } - } } - } - buf0 += dijkl; - eri0 += neri; - } - } else { - eri0 = eri + k0*nl+l0; - for (icomp = 0; icomp < comp; icomp++) { - peri0 = eri0; - if (ishp > jshp) { - for (i = 0; i < di; i++, peri0+=nkl*(i0+i)) { - for (j = 0; j < dj; j++) { - peri = peri0 + nkl*j; - for (k = 0; k < dk; k++) { - for (l = 0; l < dl; l++) { - peri[k*nl+l] = 0; - } } - } } - } else { - for (i = 0; i < di; i++, peri0+=nkl*(i0+i)) { - for (j = 0; j <= i; j++) { - peri = peri0 + nkl*j; - for (k = 0; k < dk; k++) { - for (l = 0; l < dl; l++) { - peri[k*nl+l] = 0; - } } - } } - } - eri0 += neri; - } - } - } } -} - -#ifdef __cplusplus -void GTOnr2e_fill_s2kl(int (*intor)(...), int (*fprescreen)(...), - dtype *eri, dtype *buf, int comp, int ishp, int jshp, - int *shls_slice, int *ao_loc, CINTOpt *cintopt, - int *atm, int natm, int *bas, int nbas, dtype *env) -#else -void GTOnr2e_fill_s2kl(int (*intor)(), int (*fprescreen)(), - dtype *eri, dtype *buf, int comp, int ishp, int jshp, - int *shls_slice, int *ao_loc, CINTOpt *cintopt, - int *atm, int natm, int *bas, int nbas, dtype *env) -#endif -{ - int ish0 = shls_slice[0]; - int ish1 = shls_slice[1]; - int jsh0 = shls_slice[2]; - int jsh1 = shls_slice[3]; - int ksh0 = shls_slice[4]; - int ksh1 = shls_slice[5]; - int lsh0 = shls_slice[6]; - - int ni = ao_loc[ish1] - ao_loc[ish0]; - int nj = ao_loc[jsh1] - ao_loc[jsh0]; - int nk = ao_loc[ksh1] - ao_loc[ksh0]; - - size_t nij = ni * nj; - size_t nkl = nk * (nk+1) / 2; - size_t neri = nij * nkl; - - int ish = ishp + ish0; - int jsh = jshp + jsh0; - int i0 = ao_loc[ish] - ao_loc[ish0]; - int j0 = ao_loc[jsh] - ao_loc[jsh0]; - eri += nkl * (i0 * nj + j0); - - int di = ao_loc[ish+1] - ao_loc[ish]; - int dj = ao_loc[jsh+1] - ao_loc[jsh]; - int dij = di * dj; - int k0, l0, dk, dl, dijk, dijkl; - int i, j, k, l, icomp; - int ksh, lsh, kshp, lshp; - int shls[4]; - dtype *eri0, *peri, *buf0, *pbuf, *cache; - - shls[0] = ish; - shls[1] = jsh; - - for (kshp = 0; kshp < ksh1-ksh0; kshp++) { - for (lshp = 0; lshp <= kshp; lshp++) { - ksh = kshp + ksh0; - lsh = lshp + lsh0; - shls[2] = ksh; - shls[3] = lsh; - k0 = ao_loc[ksh] - ao_loc[ksh0]; - l0 = ao_loc[lsh] - ao_loc[lsh0]; - dk = ao_loc[ksh+1] - ao_loc[ksh]; - dl = ao_loc[lsh+1] - ao_loc[lsh]; - dijk = dij * dk; - dijkl = dijk * dl; - cache = buf + dijkl * comp; - if ((*fprescreen)(shls, atm, bas, env) && - (*intor)(buf, NULL, shls, atm, natm, bas, nbas, env, cintopt, cache)) { - eri0 = eri + k0*(k0+1)/2+l0; - buf0 = buf; - for (icomp = 0; icomp < comp; icomp++) { - if (kshp > lshp) { - for (i = 0; i < di; i++) { - for (j = 0; j < dj; j++) { - peri = eri0 + nkl*(i*nj+j); - for (k = 0; k < dk; k++, peri+=k0+k) { - for (pbuf = buf0 + k*dij + j*di + i, - l = 0; l < dl; l++) { - peri[l] = pbuf[l*dijk]; - } } - } } - } else { - for (i = 0; i < di; i++) { - for (j = 0; j < dj; j++) { - peri = eri0 + nkl*(i*nj+j); - for (k = 0; k < dk; k++, peri+=k0+k) { - for (pbuf = buf0 + k*dij + j*di + i, - l = 0; l <= k; l++) { - peri[l] = pbuf[l*dijk]; - } } - } } - } - buf0 += dijkl; - eri0 += neri; - } - } else { - eri0 = eri + k0*(k0+1)/2+l0; - for (icomp = 0; icomp < comp; icomp++) { - if (kshp > lshp) { - for (i = 0; i < di; i++) { - for (j = 0; j < dj; j++) { - peri = eri0 + nkl*(i*nj+j); - for (k = 0; k < dk; k++, peri+=k0+k) { - for (l = 0; l < dl; l++) { - peri[l] = 0; - } } - } } - } else { - for (i = 0; i < di; i++) { - for (j = 0; j < dj; j++) { - peri = eri0 + nkl*(i*nj+j); - for (k = 0; k < dk; k++, peri+=k0+k) { - for (l = 0; l <= k; l++) { - peri[l] = 0; - } } - } } - } - eri0 += neri; - } - } - } } -} - -#ifdef __cplusplus -void GTOnr2e_fill_s4(int (*intor)(...), int (*fprescreen)(...), - dtype *eri, dtype *buf, int comp, int ishp, int jshp, - int *shls_slice, int *ao_loc, CINTOpt *cintopt, - int *atm, int natm, int *bas, int nbas, dtype *env) -#else -void GTOnr2e_fill_s4(int (*intor)(), int (*fprescreen)(), - dtype *eri, dtype *buf, int comp, int ishp, int jshp, - int *shls_slice, int *ao_loc, CINTOpt *cintopt, - int *atm, int natm, int *bas, int nbas, dtype *env) -#endif -{ - if (ishp < jshp) { - return; - } - - int ish0 = shls_slice[0]; - int ish1 = shls_slice[1]; - int jsh0 = shls_slice[2]; - - int ksh0 = shls_slice[4]; - int ksh1 = shls_slice[5]; - int lsh0 = shls_slice[6]; - - int ni = ao_loc[ish1] - ao_loc[ish0]; - - int nk = ao_loc[ksh1] - ao_loc[ksh0]; - - size_t nij = ni * (ni+1) / 2; - size_t nkl = nk * (nk+1) / 2; - size_t neri = nij * nkl; - - int ish = ishp + ish0; - int jsh = jshp + jsh0; - int i0 = ao_loc[ish] - ao_loc[ish0]; - int j0 = ao_loc[jsh] - ao_loc[jsh0]; - eri += nkl * (i0*(i0+1)/2 + j0); - - int di = ao_loc[ish+1] - ao_loc[ish]; - int dj = ao_loc[jsh+1] - ao_loc[jsh]; - int dij = di * dj; - int k0, l0, dk, dl, dijk, dijkl; - int i, j, k, l, icomp; - int ksh, lsh, kshp, lshp; - int shls[4]; - dtype *eri0, *peri0, *peri, *buf0, *pbuf, *cache; - - shls[0] = ish; - shls[1] = jsh; - - for (kshp = 0; kshp < ksh1-ksh0; kshp++) { - for (lshp = 0; lshp <= kshp; lshp++) { - ksh = kshp + ksh0; - lsh = lshp + lsh0; - shls[2] = ksh; - shls[3] = lsh; - k0 = ao_loc[ksh] - ao_loc[ksh0]; - l0 = ao_loc[lsh] - ao_loc[lsh0]; - dk = ao_loc[ksh+1] - ao_loc[ksh]; - dl = ao_loc[lsh+1] - ao_loc[lsh]; - dijk = dij * dk; - dijkl = dijk * dl; - cache = buf + dijkl * comp; - if ((*fprescreen)(shls, atm, bas, env) && - (*intor)(buf, NULL, shls, atm, natm, bas, nbas, env, cintopt, cache)) { - eri0 = eri + k0*(k0+1)/2+l0; - buf0 = buf; - for (icomp = 0; icomp < comp; icomp++) { - peri0 = eri0; - if (kshp > lshp && ishp > jshp) { - for (i = 0; i < di; i++, peri0+=nkl*(i0+i)) { - for (j = 0; j < dj; j++) { - peri = peri0 + nkl*j; - for (k = 0; k < dk; k++, peri+=k0+k) { - for (pbuf = buf0 + k*dij + j*di + i, - l = 0; l < dl; l++) { - peri[l] = pbuf[l*dijk]; - } } - } } - } else if (ish > jsh) { - for (i = 0; i < di; i++, peri0+=nkl*(i0+i)) { - for (j = 0; j < dj; j++) { - peri = peri0 + nkl*j; - for (k = 0; k < dk; k++, peri+=k0+k) { - for (pbuf = buf0 + k*dij + j*di + i, - l = 0; l <= k; l++) { - peri[l] = pbuf[l*dijk]; - } } - } } - } else if (ksh > lsh) { - for (i = 0; i < di; i++, peri0+=nkl*(i0+i)) { - for (j = 0; j <= i; j++) { - peri = peri0 + nkl*j; - for (k = 0; k < dk; k++, peri+=k0+k) { - for (pbuf = buf0 + k*dij + j*di + i, - l = 0; l < dl; l++) { - peri[l] = pbuf[l*dijk]; - } } - } } - } else { - for (i = 0; i < di; i++, peri0+=nkl*(i0+i)) { - for (j = 0; j <= i; j++) { - peri = peri0 + nkl*j; - for (k = 0; k < dk; k++, peri+=k0+k) { - for (pbuf = buf0 + k*dij + j*di + i, - l = 0; l <= k; l++) { - peri[l] = pbuf[l*dijk]; - } } - } } - } - buf0 += dijkl; - eri0 += neri; - } - } else { - eri0 = eri + k0*(k0+1)/2+l0; - buf0 = buf; - for (icomp = 0; icomp < comp; icomp++) { - peri0 = eri0; - if (kshp > lshp && ishp > jshp) { - for (i = 0; i < di; i++, peri0+=nkl*(i0+i)) { - for (j = 0; j < dj; j++) { - peri = peri0 + nkl*j; - for (k = 0; k < dk; k++, peri+=k0+k) { - for (l = 0; l < dl; l++) { - peri[l] = 0; - } } - } } - } else if (ish > jsh) { - for (i = 0; i < di; i++, peri0+=nkl*(i0+i)) { - for (j = 0; j < dj; j++) { - peri = peri0 + nkl*j; - for (k = 0; k < dk; k++, peri+=k0+k) { - for (l = 0; l <= k; l++) { - peri[l] = 0; - } } - } } - } else if (ksh > lsh) { - for (i = 0; i < di; i++, peri0+=nkl*(i0+i)) { - for (j = 0; j <= i; j++) { - peri = peri0 + nkl*j; - for (k = 0; k < dk; k++, peri+=k0+k) { - for (l = 0; l < dl; l++) { - peri[l] = 0; - } } - } } - } else { - for (i = 0; i < di; i++, peri0+=nkl*(i0+i)) { - for (j = 0; j <= i; j++) { - peri = peri0 + nkl*j; - for (k = 0; k < dk; k++, peri+=k0+k) { - for (l = 0; l <= k; l++) { - peri[l] = 0; - } } - } } - } - eri0 += neri; - } - } - } } -} - - -static int no_prescreen() -{ - return 1; -} - -#ifdef __cplusplus -void GTOnr2e_fill_drv(int (*intor)(...), void (*fill)(...), int (*fprescreen)(...), - dtype *eri, int comp, - int *shls_slice, int *ao_loc, CINTOpt *cintopt, - int *atm, int natm, int *bas, int nbas, dtype *env, int _WHICH_INTEGRAL) -#else -void GTOnr2e_fill_drv(int (*intor)(), void (*fill)(), int (*fprescreen)(), - dtype *eri, int comp, - int *shls_slice, int *ao_loc, CINTOpt *cintopt, - int *atm, int natm, int *bas, int nbas, dtype *env, _WHICH_INTEGRAL) -#endif -{ - WHICH_INTEGRAL = _WHICH_INTEGRAL; - //printf("GTOnr2e_fill_drv, comp=%d, which_integral=%d\n", comp, WHICH_INTEGRAL); - /*printf("integral %d\n", WHICH_INTEGRAL); - if (fprescreen == NULL) { - #ifdef __cplusplus - fprescreen = (int (*)(...))no_prescreen; - #else - fprescreen = no_prescreen; - #endif - }*/ - - const int ish0 = shls_slice[0]; - const int ish1 = shls_slice[1]; - const int jsh0 = shls_slice[2]; - const int jsh1 = shls_slice[3]; - const int nish = ish1 - ish0; - const int njsh = jsh1 - jsh0; - const int di = GTOmax_shell_dim(ao_loc, shls_slice, 4); - const int cache_size = 256;//GTOmax_cache_size(intor, shls_slice, 4, - // atm, natm, bas, nbas, env); - -#pragma omp parallel -{ - int ij, i, j; - #ifdef __cplusplus - //dtype *buf = new dtype[2048]; - dtype buf[256]; - #else - dtype *buf = malloc(sizeof(dtype) * (di*di*di*di*comp + cache_size)); - #endif -#pragma omp for nowait schedule(dynamic) - for (ij = 0; ij < nish*njsh; ij++) { - i = ij / njsh; - j = ij % njsh; - //printf("loop: %d\n", ij); - //(*fill)(intor, fprescreen, eri, buf, comp, i, j, shls_slice, - GTOnr2e_fill_s1(intor, fprescreen, eri, buf, comp, i, j, - shls_slice, ao_loc, cintopt, atm, natm, bas, nbas, env, WHICH_INTEGRAL); - } - //free(buf); -} -} - - - - -#define PLAIN 0 -#define HERMITIAN 1 -#define ANTIHERMI 2 -#define SYMMETRIC 3 - -#define BLOCK_DIM 104 - -#define TRIU_LOOP(I, J) \ - for (j0 = 0; j0 < n; j0+=BLOCK_DIM) \ - for (I = 0, j1 = MIN(j0+BLOCK_DIM, n); I < j1; I++) \ - for (J = MAX(I,j0); J < j1; J++) - -void NPdsymm_triu(int n, dtype *mat, int hermi) -{ - size_t i, j, j0, j1; - - if (hermi == HERMITIAN || hermi == SYMMETRIC) { - TRIU_LOOP(i, j) { - mat[i*n+j] = mat[j*n+i]; - } - } else { - TRIU_LOOP(i, j) { - mat[i*n+j] = -mat[j*n+i]; - } - } -} - -#ifdef __cplusplus -//void GTOint2c(int (*intor)(...), dtype *mat, int comp, int hermi, -void GTOint2c(int (*intor)(dtype *out, FINT *dims, FINT *shls, - FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache), dtype *mat, int comp, int hermi, - int *shls_slice, int *ao_loc, CINTOpt *opt, - int *atm, int natm, int *bas, int nbas, dtype *env) -#else -void GTOint2c(int (*intor)(), dtype *mat, int comp, int hermi, - int *shls_slice, int *ao_loc, CINTOpt *opt, - int *atm, int natm, int *bas, int nbas, dtype *env) -#endif -{ - //printf("ish0 jsh0 %d %d\n", shls_slice[0], shls_slice[2]); - const int ish0 = shls_slice[0]; - const int ish1 = shls_slice[1]; - const int jsh0 = shls_slice[2]; - const int jsh1 = shls_slice[3]; - const int nish = ish1 - ish0; - const int njsh = jsh1 - jsh0; - const size_t naoi = ao_loc[ish1] - ao_loc[ish0]; - const size_t naoj = ao_loc[jsh1] - ao_loc[jsh0]; - const int cache_size = 128;//GTOmax_cache_size(intor, shls_slice, 2, atm, natm, bas, nbas, env); - -/*#ifdef __POPC__ -#pragma omp parallel -{ -#endif*/ - int dims[2]= {(int)naoi, (int)naoj}; - int ish, jsh, ij, i0, j0; - int shls[2]; - #ifdef __cplusplus - //dtype cache[128]; - dtype cache[128]; - #else - dtype *cache = malloc(sizeof(dtype) * cache_size); - #endif - -/*#ifdef __POPC__ -#else -#pragma omp for schedule(dynamic, 4) -#endif*/ - - /*printf("[-1] "); - for (int i = 0; i < 12; i++){ - printf("%f ", mat[i]); - } - printf("\n");*/ - - - - for (ij = 0; ij < nish*njsh; ij++) { - //printf("[%d / %d]\n", ij, nish*njsh); - ish = ij / njsh; - jsh = ij % njsh; - if (hermi != PLAIN && ish > jsh) { - continue; - } - - ish += ish0; - jsh += jsh0; - //printf("ish jsh %d %d\n", ish, jsh); - shls[0] = ish; - shls[1] = jsh; - //printf("shls[] %d %d \n", shls[0], shls[1]); - //printf("%d %d\n", ish, jsh); - i0 = ao_loc[ish] - ao_loc[ish0]; - j0 = ao_loc[jsh] - ao_loc[jsh0]; - - - (*intor)(mat+j0*naoi+i0, dims, shls, atm, natm, bas, nbas, env, opt, cache); - - /*printf("[%d] ", j0*naoi+i0); - for (int i = 0; i < 5; i++){ - printf("%f ", mat[i]); - } - printf("\n"); - return; */ - - //int1e_kin_sph(mat+j0*naoi+i0, dims, shls, atm, natm, bas, nbas, env, opt, cache); - //printf("%f\n", (mat+j0*naoi+i0)[0]); - /*for (int asd = 0; asd < 12; asd++){ - printf("%f ", mat[asd]); - } - printf("\n");*/ - - } - //free(cache); - -/*#ifdef __POPC__ -#else -} -#endif*/ - if (hermi != PLAIN) { - int ic; - for (ic = 0; ic < comp; ic++) { - NPdsymm_triu(naoi, mat+ic*naoi*naoi, hermi); - } - } - - /*printf("[D] "); - for (int i = 0; i < 12; i++){ - printf("%f ", mat[i]); - }*/ -} - - - -#ifdef __cplusplus -} -#endif diff --git a/pyscf_ipu/electron_repulsion/libcint/libcint.cpp b/pyscf_ipu/electron_repulsion/libcint/libcint.cpp deleted file mode 100644 index b6b8d18..0000000 --- a/pyscf_ipu/electron_repulsion/libcint/libcint.cpp +++ /dev/null @@ -1,162 +0,0 @@ -#include -#include -#include -#include -#include -#include -#include "poplar/TileConstants.hpp" -#include - -using namespace poplar; - -#ifdef __IPU__ -// Use the IPU intrinsics -#include -#include -#define NAMESPACE ipu -#else -// Use the std functions -#include -#define NAMESPACE std -#endif - -#include "libcint.c" - - -class Grad : public Vertex { -public: - //"mat", "shls_slice", "ao_loc", "atm", "bas", "env" - Input> mat; - Input> shls_slice; - Input> ao_loc; - Input> atm; - Input> bas; - Input> env; - Input> natm; - Input> nbas; - Input> which_integral; - - Output> out; - - bool compute() { - float _env[200]; - int _bas[200]; - int _atm[200]; - int _shls_slice[200]; - int _ao_loc[200]; - float _mat[mat.size()]; - - for (int i = 0; i < 200; i++){ - _env[i]=0; - _bas[i]=0; - _atm[i]=0; - _shls_slice[i]=0; - _ao_loc[i]=0; - } - - for (int i = 0; i < env.size(); i++){ _env[i] = env.data()[i]; } - for (int i = 0; i < bas.size(); i++){ _bas[i] = bas.data()[i]; } - for (int i = 0; i < atm.size(); i++){ _atm[i] = atm.data()[i]; } - for (int i = 0; i < shls_slice.size(); i++){ _shls_slice[i] = shls_slice.data()[i]; } - for (int i = 0; i < ao_loc.size(); i++){ _ao_loc[i] = ao_loc.data()[i]; } - - - if (which_integral.data()[0] == INT1E_KIN){ - GTOint2c( - (int (*)(dtype *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache)) - int1e_kin_sph, out.data(), 1, 0, _shls_slice, _ao_loc, NULL, _atm, natm.data()[0], _bas, nbas.data()[0], _env); - } - else if (which_integral.data()[0] == INT1E_NUC){ - GTOint2c( - (int (*)(dtype *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache)) - int1e_nuc_sph, out.data(), 1, 0, _shls_slice, _ao_loc, NULL, _atm, natm.data()[0], _bas, nbas.data()[0], _env); - } - else if (which_integral.data()[0] == INT1E_OVLP){ - GTOint2c( - (int (*)(dtype *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache)) - int1e_ovlp_sph, out.data(), 1, 0, _shls_slice, _ao_loc, NULL, _atm, natm.data()[0], _bas, nbas.data()[0], _env); - } - if (which_integral.data()[0] == INT1E_OVLP_IP){ - GTOint2c( - (int (*)(dtype *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache)) - int1e_ipovlp_sph, out.data(), 3, 0, _shls_slice, _ao_loc, NULL, _atm, natm.data()[0], _bas, nbas.data()[0], _env); - } - else if (which_integral.data()[0] == INT1E_KIN_IP){ - GTOint2c( - (int (*)(dtype *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache)) - int1e_ipkin_sph, out.data(), 3, 0, _shls_slice, _ao_loc, NULL, _atm, natm.data()[0], _bas, nbas.data()[0], _env); - } - else if (which_integral.data()[0] == INT1E_NUC_IP){ - GTOint2c( - (int (*)(dtype *out, FINT *dims, FINT *shls, FINT *atm, FINT natm, FINT *bas, FINT nbas, dtype *env, CINTOpt *opt, dtype *cache)) - int1e_ipnuc_sph, out.data(), 3, 0, _shls_slice, _ao_loc, NULL, _atm, natm.data()[0], _bas, nbas.data()[0], _env); - } - - - - return true; - } -}; - - - - - -class Int2e : public Vertex { -public: - //"mat", "shls_slice", "ao_loc", "atm", "bas", "env" - Input> mat; - Input> shls_slice; - Input> ao_loc; - Input> atm; - Input> bas; - Input> env; - Input> natm; - Input> nbas; - Input> which_integral; - Input> comp; - - Output> out; - - bool compute() { - - - float _env[200]; - int _bas[200]; - int _atm[200]; - int _shls_slice[200]; - int _ao_loc[200]; - float _mat[mat.size()]; - - for (int i = 0; i < 200; i++){ - _env[i]=0; - _bas[i]=0; - _atm[i]=0; - _shls_slice[i]=0; - _ao_loc[i]=0; - } - - for (int i = 0; i < env.size(); i++){ _env[i] = env.data()[i]; } - for (int i = 0; i < bas.size(); i++){ - //if (i < 10) printf("bas[%d]=%d", i, bas.data()[i]); - _bas[i] = bas.data()[i]; - } - for (int i = 0; i < atm.size(); i++){ _atm[i] = atm.data()[i]; } - for (int i = 0; i < shls_slice.size(); i++){ _shls_slice[i] = shls_slice.data()[i]; } - for (int i = 0; i < ao_loc.size(); i++){ _ao_loc[i] = ao_loc.data()[i]; } - - - GTOnr2e_fill_drv( - (int (*)(...))int2e_sph, - (void (*)(...))GTOnr2e_fill_s1, - NULL, - out.data(), comp.data()[0], _shls_slice, _ao_loc, NULL, - _atm, natm.data()[0], - _bas, nbas.data()[0], - _env, which_integral.data()[0] - ); - - - return true; - } -}; diff --git a/pyscf_ipu/electron_repulsion/libcint/libcint.py b/pyscf_ipu/electron_repulsion/libcint/libcint.py deleted file mode 100644 index 64c6862..0000000 --- a/pyscf_ipu/electron_repulsion/libcint/libcint.py +++ /dev/null @@ -1,353 +0,0 @@ -# Copyright (c) 2023 Graphcore Ltd. All rights reserved. -# [x] Refactor into {def int2e_sph, def int1e_nuc, ...}. -# [ ] Add tile-mapping of integral computation. -# [ ] Consider how to interface this code into nanoDFT. -# [ ] Remove hard-coding of tensor (i.e. move shape computation to python/jax.trace). -import os -import pyscf -import numpy as np -import ctypes -import ctypes -import numpy -from pyscf import lib -from icecream import ic -from functools import partial -import os.path as osp -import jax -import jax.numpy as jnp - -libcgto = numpy.ctypeslib.load_library("libcint.so", "") - -ANG_OF = 1 -NPRIM_OF = 2 -NCTR_OF = 3 -KAPPA_OF = 4 -PTR_EXP = 5 -PTR_COEFF = 6 -BAS_SLOTS = 8 -NGRIDS = 11 -PTR_GRIDS = 12 - -INT1E_KIN = 0 -INT1E_NUC = 1 -INT1E_OVLP = 2 -INT1E_KIN_IP = 3 -INT1E_NUC_IP = 4 -INT1E_OVLP_IP = 5 -INT2E_SPH = 6 -INT2E_IP1_SPH = 7 - -def make_loc(bas, key): - if 'cart' in key: - l = bas[:,ANG_OF] - dims = (l+1)*(l+2)//2 * bas[:,NCTR_OF] - elif 'sph' in key: - dims = (bas[:,ANG_OF]*2+1) * bas[:,NCTR_OF] - else: # spinor - l = bas[:,ANG_OF] - k = bas[:,KAPPA_OF] - dims = (l*4+2) * bas[:,NCTR_OF] - dims[k<0] = (l[k<0] * 2 + 2) * bas[k<0,NCTR_OF] - dims[k>0] = (l[k>0] * 2 ) * bas[k>0,NCTR_OF] - - ao_loc = numpy.empty(len(dims)+1, dtype=numpy.int32) - ao_loc[0] = 0 - dims.cumsum(dtype=numpy.int32, out=ao_loc[1:]) - return ao_loc - -def getints2c(intor_name, N, atm, bas, env, shls_slice=None, comp=1, hermi=0, - ao_loc=None, cintopt=None, out=None): - natm = atm.shape[0] - nbas = bas.shape[0] - shls_slice = (0, nbas, 0, nbas) - ao_loc = make_loc(bas, intor_name) - - shape = (N, N, comp) - prefix = 'GTO' - - dtype = numpy.double - drv_name = prefix + 'int2c' - - #mat = numpy.ndarray(shape, dtype, out, order='F') - mat = numpy.zeros(shape, dtype=dtype, order="F")#, dtype, out, order='F') - cintopt = None - - # type - float32 = "#define dtype float" in open("libcint.c", "r").read() - if float32: - mat = mat.astype(np.float32) - env = env.astype(np.float32) - - fn = getattr(libcgto, drv_name) - fn(getattr(libcgto, intor_name), mat.ctypes.data_as(ctypes.c_void_p), - ctypes.c_int(comp), ctypes.c_int(hermi), - (ctypes.c_int*4)(*(shls_slice[:4])), - ao_loc.ctypes.data_as(ctypes.c_void_p), cintopt, - atm.ctypes.data_as(ctypes.c_void_p), ctypes.c_int(natm), - bas.ctypes.data_as(ctypes.c_void_p), ctypes.c_int(nbas), - env.ctypes.data_as(ctypes.c_void_p)) - - mat = numpy.rollaxis(mat, -1, 0) - if comp == 1: - mat = mat[0] - return mat - -def cpu_intor1e(self, intor, N, comp=None, hermi=0, aosym='s1', out=None, shls_slice=None, grids=None): - return getints2c(intor+"_sph", N, self._atm, self._bas, self._env, shls_slice, comp, hermi, None, None, out) - -@partial(jax.jit, backend="ipu", static_argnums=(0,1,2,3,4,5,6,7,8)) -def ipu_intor1e(self, intor, which_integral, N, comp=None, hermi=0, aosym='s1', out=None, shls_slice=None, grids=None): - from tessellate_ipu import create_ipu_tile_primitive, ipu_cycle_count, tile_map, tile_put_sharded, tile_put_replicated - vertex_filename = osp.join(osp.dirname(__file__), "libcint.cpp") - #mat, shls_slice, ao_loc, atm, bas, env - grad = create_ipu_tile_primitive( - "Grad" , - "Grad" , - inputs=["mat", "shls_slice", "ao_loc", "atm", "bas", "env", "natm", "nbas", "which_integral"], - outputs={"out": 0}, - gp_filename=vertex_filename, - perf_estimate=100, - ) - - - intor_name, N, atm, bas, env, shls_slice, comp, hermi, ao_loc, cintopt, out=\ - intor+"_sph", N, self._atm, self._bas, self._env, shls_slice, comp, hermi, None, None, out - - natm = atm.shape[0] - nbas = bas.shape[0] - shls_slice = (0, nbas, 0, nbas) - ao_loc = make_loc(bas, intor_name) - - shape = (N, N, comp) - - dtype = numpy.double - - mat = numpy.ndarray(shape, dtype, out, order='F') - - # type - float32 = "#define dtype float" in open("libcint.c", "r").read() - if float32: - mat = mat.astype(np.float32) - env = env.astype(np.float32) - - if comp == 3: - mat = np.transpose(np.zeros(shape), (2,0,1)) - else: - mat = np.zeros(shape) - - mat = tile_put_replicated(np.array(mat, dtype=jnp.float32), (1,)) - shls_slice = tile_put_replicated(np.array(shls_slice[:4], dtype=jnp.int32), (1,)) - ao_loc = tile_put_replicated(np.array(ao_loc, dtype=jnp.int32), (1,)) - atm = tile_put_replicated(np.array(atm, dtype=jnp.int32), (1,)) - bas = tile_put_replicated(np.array(bas, dtype=jnp.int32), (1,)) - env = tile_put_replicated(np.array(env, dtype=jnp.float32), (1,)) - natm = tile_put_replicated(np.array(natm, dtype=jnp.int32), (1,)) - nbas = tile_put_replicated(np.array(nbas, dtype=jnp.int32), (1,)) - - which_integral = tile_put_replicated(np.array(which_integral, dtype=jnp.int32), (1,)) - - value = tile_map(grad, mat, shls_slice, ao_loc, atm, bas, env, natm, nbas, which_integral) - - result = value.array[0] - - return result - -def cpu_getints4c(intor_name, atm, bas, env, N, shls_slice=None, comp=1, - aosym='s1', ao_loc=None, cintopt=None, out=None, which_integral=-1): - c_atm = atm.ctypes.data_as(ctypes.c_void_p) - c_bas = bas.ctypes.data_as(ctypes.c_void_p) - natm = atm.shape[0] - nbas = bas.shape[0] - ao_loc = make_loc(bas, intor_name) - - shls_slice = (0, nbas, 0, nbas, 0, nbas, 0, nbas) - - shape = [comp, N, N, N, N] - - drv = libcgto.GTOnr2e_fill_drv - fill = getattr(libcgto, 'GTOnr2e_fill_'+aosym) - #out = numpy.ndarray(shape, buffer=out) - out = numpy.zeros(shape) - - # type - float32 = "#define dtype float" in open("libcint.c", "r").read() - if float32: - out = out.astype(np.float32) - env = env.astype(np.float32) - - c_env = env.ctypes.data_as(ctypes.c_void_p) - - cintopt = None - prescreen = lib.c_null_ptr() - drv(getattr(libcgto, intor_name), fill, prescreen, - out.ctypes.data_as(ctypes.c_void_p), ctypes.c_int(comp), - (ctypes.c_int*8)(*shls_slice), - ao_loc.ctypes.data_as(ctypes.c_void_p), cintopt, - c_atm, ctypes.c_int(natm), c_bas, ctypes.c_int(nbas), c_env, which_integral) - - if comp == 1: - out = out[0] - return out - -def cpu_intor2e(self, intor, N, comp=None, hermi=0, aosym='s1', out=None, shls_slice=None, grids=None, which_integral=-1): - return cpu_getints4c(intor, self._atm, self._bas, self._env, N, None, comp, "s1", None, None, None, which_integral) - -def ipu_getints4c(intor_name, atm, bas, env, N, shls_slice=None, comp=1, - aosym='s1', ao_loc=None, cintopt=None, out=None, which_integral=-1): - natm = atm.shape[0] - nbas = bas.shape[0] - - shls_slice = (0, nbas, 0, nbas, 0, nbas, 0, nbas) - - shape = [comp, N, N, N, N] - - drv = libcgto.GTOnr2e_fill_drv - fill = getattr(libcgto, 'GTOnr2e_fill_'+aosym) - out = numpy.ndarray(shape, buffer=out) - - # type - float32 = "#define dtype float" in open("libcint.c", "r").read() - if float32: - out = out.astype(np.float32) - env = env.astype(np.float32) - - - from tessellate_ipu import create_ipu_tile_primitive, ipu_cycle_count, tile_map, tile_put_sharded, tile_put_replicated - vertex_filename = osp.join(osp.dirname(__file__), "libcint.cpp") - grad = create_ipu_tile_primitive( - "Int2e" , - "Int2e" , - inputs=["mat", "shls_slice", "ao_loc", "atm", "bas", "env", "natm", "nbas", "which_integral", "comp"], - outputs={"out": 0}, - gp_filename=vertex_filename, - perf_estimate=100, - ) - - natm = atm.shape[0] - nbas = bas.shape[0] - - prefix = 'GTO' - - float32 = "#define dtype float" in open("libcint.c", "r").read() - if float32: - out = out.astype(np.float32) - env = env.astype(np.float32) - - - out = tile_put_replicated(jnp.array(out, dtype=jnp.float32), (1,)) - shls_slice = tile_put_replicated(jnp.array(shls_slice, dtype=jnp.int32), (1,)) - ao_loc = tile_put_replicated(jnp.array(ao_loc, dtype=jnp.int32), (1,)) - atm = tile_put_replicated(jnp.array(atm, dtype=jnp.int32), (1,)) - bas = tile_put_replicated(jnp.array(bas, dtype=jnp.int32), (1,)) - env = tile_put_replicated(jnp.array(env, dtype=jnp.float32), (1,)) - natm = tile_put_replicated(jnp.array(natm, dtype=jnp.int32), (1,)) - nbas = tile_put_replicated(jnp.array(nbas, dtype=jnp.int32), (1,)) - comp = tile_put_replicated(jnp.array(comp, dtype=jnp.int32), (1,)) - - which_integral = tile_put_replicated(np.array(which_integral, dtype=jnp.int32), (1,)) - - value = tile_map(grad, out, shls_slice, ao_loc, atm, bas, env, natm, nbas, which_integral, comp) - - out = value.array - - if comp == 1: - out = out[0] - return out - -def ipu_intor2e(self, intor, N, comp=None, hermi=0, aosym='s1', out=None, shls_slice=None, grids=None, which_integral=-1): - ao_loc = make_loc(mol._bas, intor) - return np.asarray(jax.jit(ipu_getints4c, static_argnums=(0,4,5,6,7,9,10,11)) - (intor, self._atm, self._bas, self._env, N, None, comp, "s1", ao_loc, None, None, which_integral)) - - -if __name__ == "__main__": - import argparse - parser = argparse.ArgumentParser(prog='popcint', description='Libcint compiled to poplar. ') - parser.add_argument('-nuc', action="store_true") - parser.add_argument('-kin', action="store_true") - parser.add_argument('-ovlp', action="store_true") - parser.add_argument('-eri', action="store_true") - parser.add_argument('-nucgrad', action="store_true") - parser.add_argument('-kingrad', action="store_true") - parser.add_argument('-ovlpgrad', action="store_true") - parser.add_argument('-erigrad', action="store_true") - parser.add_argument('-all', action="store_true") - parser.add_argument("-basis", type=str, default="sto3g") - args = parser.parse_args() - - mol = pyscf.gto.Mole(atom="H 0 0 0; H 0 0 1; ", basis=args.basis) - mol.build() - N = mol.nao_nr() - print("[N=%i]"%N) - - def test(truth, us, str): - error = np.max(us.reshape(-1)-truth.reshape(-1)) - print(str, error) - if error > 1e-6: - print(us.reshape(-1)) - print(truth.reshape(-1)) - - if args.nuc or args.all: - print("\n[Nuclear Integral]") - us = cpu_intor1e(mol, 'int1e_nuc', N, comp=1) - truth = mol.intor('int1e_nuc', comp=1) - test(us, truth, "CPU: \t") - us = np.asarray( ipu_intor1e(mol, "int1e_nuc", INT1E_NUC, N, 1)) - test(us, truth, "IPU: \t") - - if args.kin or args.all: - print("\n[Kinetic Integral]") - us = cpu_intor1e(mol, 'int1e_kin', N, comp=1) - truth = mol.intor('int1e_kin', comp=1) - test(us, truth, "CPU: \t") - us = np.asarray( ipu_intor1e(mol, "int1e_kin", INT1E_KIN, N, 1)) - test(us, truth, "IPU: \t") - - if args.ovlp or args.all: - print("\n[Overlap Integral]") - us = cpu_intor1e(mol, 'int1e_ovlp', N, comp=1) - truth = mol.intor('int1e_ovlp', comp=1) - test(us, truth, "CPU: \t") - us = np.asarray( ipu_intor1e(mol, "int1e_ovlp", INT1E_OVLP, N, 1)) - test(us, truth, "IPU: \t") - - if args.nucgrad or args.all: - print("\n[Grad Nuclear]") - us = - cpu_intor1e(mol, 'int1e_ipnuc', N, comp=3) - truth = - mol.intor('int1e_ipnuc', comp=3) - test(us, truth, "CPU: \t") - us = - np.transpose(np.asarray( ipu_intor1e(mol, "int1e_ipnuc", INT1E_NUC_IP, N, 3)), (0,2,1)) - test(us, truth, "IPU: \t") - - if args.kingrad or args.all: - print("\n[Grad Kinetic]") - us = - cpu_intor1e(mol, 'int1e_ipkin', N, comp=3) - truth = - mol.intor('int1e_ipkin', comp=3) - test(us, truth, "CPU: \t") - us = - np.transpose(np.asarray( ipu_intor1e(mol, "int1e_ipkin", INT1E_KIN_IP, N, 3)), (0,2,1)) - test(us, truth, "IPU: \t") - - if args.ovlpgrad or args.all: - print("\n[Grad Overlap]") - us = - cpu_intor1e(mol, 'int1e_ipovlp', N, comp=3) - truth = - mol.intor('int1e_ipovlp', comp=3) - test(us, truth, "CPU: \t") - us = - np.transpose(np.asarray( ipu_intor1e(mol, "int1e_ipovlp", INT1E_OVLP_IP, N, 3)), (0,2,1)) - test(us, truth, "IPU: \t") - - if args.eri or args.all: - print("\n[Electron Repulsion Integral]") - truth = mol.intor("int2e_sph") - us = cpu_intor2e(mol, "int2e_sph", N, 1, which_integral=INT2E_SPH) - test(us, truth, "CPU: \t") - us = ipu_intor2e(mol, "int2e_sph", N, 1, which_integral=INT2E_SPH) - test(us, truth, "IPU: \t") - - if args.erigrad or args.all: - print("\n[Grad of Electron Repulsion Integral]") - truth = mol.intor("int2e_ip1_sph") - us = cpu_intor2e(mol, "int2e_ip1_sph", N, 3, which_integral=INT2E_IP1_SPH) - test(us, truth, "CPU: \t") - us = ipu_intor2e(mol, "int2e_ip1_sph", N, 3, which_integral=INT2E_IP1_SPH) - test(us, truth, "IPU: \t") - diff --git a/pyscf_ipu/electron_repulsion/libcint/readme.MD b/pyscf_ipu/electron_repulsion/libcint/readme.MD deleted file mode 100644 index cc0e252..0000000 --- a/pyscf_ipu/electron_repulsion/libcint/readme.MD +++ /dev/null @@ -1,84 +0,0 @@ -# popcint -Libcint (manually) compiled to IPU implementing - -``` -mol.intor("int1e_nuc") # nuclear integral -mol.intor("int1e_kin") # kinetic integral -mol.intor("int1e_ovlp") # overlap integral - -mol.intor("int1e_ipnuc") # gradient of nuclear integral -mol.intor("int1e_ipkin") # gradient of kinetic integral -mol.intor("int1e_ipovlp") # gradient of overlap integral - -mol.intor("int2e_sph") # electron repulsion integral -mol.intor("int2e_ip1_sph") # gradient (ip1) of electron repulsion integral -``` - -You can test all integrals with `./cpp_libcint.sh -all`. The C++ plumbing to run all integrals is in place and all (but kinetic) pass a simple H2 test-case in STO3G. The test case compiles libcint.c to CPU w/ G++ and then IPU using tesselate. - -``` -> ./cpp_libcint.sh -all - -Compiling with C++ -Done compiling. Calling C code from python. -[N=2] - -[Nuclear Integral] -CPU: 2.763163926555734e-07 -Compiling module jit_ipu_intor1e.0: -[##################################################] 100% Compilation Finished [Elapsed: 00:00:15.6] -IPU: 2.763163926555734e-07 - -[Kinetic Integral] -CPU: -1.8022852765753328e-08 -Compiling module jit_ipu_intor1e.1: -[##################################################] 100% Compilation Finished [Elapsed: 00:00:15.9] -IPU: -1.05722721688295e-08 - -[Overlap Integral] -CPU: -1.2445099606406274e-07 -Compiling module jit_ipu_intor1e.2: -[##################################################] 100% Compilation Finished [Elapsed: 00:00:16.0] -IPU: -6.484635128867211e-08 - -[Grad Nuclear] -CPU: 7.246001532124069e-08 -Compiling module jit_ipu_intor1e.3: -[##################################################] 100% Compilation Finished [Elapsed: 00:00:15.8] -IPU: 7.246001532124069e-08 - -[Grad Kinetic] -CPU: 0.22741775584087665 -[ 0. -0. -0. 0. 0. -0. - -0. 0. 0. 0.19630939 -0.19630939 0. ] -[-0.0000000e+00 5.6303712e-04 -5.6303712e-04 -0.0000000e+00 - -1.4645594e-01 2.4947241e-02 -2.2242269e-02 1.6426709e-01 - -0.0000000e+00 -3.1108368e-02 -1.6386819e-01 9.0011621e-01] -Compiling module jit_ipu_intor1e.4: -[##################################################] 100% Compilation Finished [Elapsed: 00:00:15.8] -T[1.2]: inside CINTset_pairdata -T[1.2]: inside CINTset_pairdata -IPU: 0.1963094174861908 -[ 0. -0. -0. 0. 0. -0. - -0. 0. 0. 0.19630939 -0.19630939 0. ] -[-0. -0. -0. -0. -0. -0. - -0. -0. -0.19630942 -0. -0. -0. ] - -[Grad Overlap] -CPU: 6.077975783780332e-08 -Compiling module jit_ipu_intor1e.5: -[##################################################] 100% Compilation Finished [Elapsed: 00:00:15.5] -IPU: 6.077975783780332e-08 - -[Electron Repulsion Integral] -CPU: -4.443460513425812e-08 -Compiling module jit_ipu_getints4c.6: -[##################################################] 100% Compilation Finished [Elapsed: 00:00:15.8] -IPU: -2.953344391265489e-08 - -[Grad of Electron Repulsion Integral] -CPU: 1.341920186359591e-07 -Compiling module jit_ipu_getints4c.7: -[##################################################] 100% Compilation Finished [Elapsed: 00:00:15.6] -IPU: 1.1929085744211143e-07 -``` \ No newline at end of file From 6c184436c62622dee5c41b5ea77a2c690d843fc1 Mon Sep 17 00:00:00 2001 From: AlexanderMath Date: Sat, 30 Sep 2023 21:02:54 +0100 Subject: [PATCH 18/27] Update readme.MD --- pyscf_ipu/electron_repulsion/popcint/readme.MD | 7 +++++-- 1 file changed, 5 insertions(+), 2 deletions(-) diff --git a/pyscf_ipu/electron_repulsion/popcint/readme.MD b/pyscf_ipu/electron_repulsion/popcint/readme.MD index cc0e252..58890c7 100644 --- a/pyscf_ipu/electron_repulsion/popcint/readme.MD +++ b/pyscf_ipu/electron_repulsion/popcint/readme.MD @@ -2,6 +2,9 @@ Libcint (manually) compiled to IPU implementing ``` +import pyscf +mol = pyscf.gto.Mole([["H", (0,0,0)], ["H", (0,0,1)]], basis="sto3g") +mol.build() mol.intor("int1e_nuc") # nuclear integral mol.intor("int1e_kin") # kinetic integral mol.intor("int1e_ovlp") # overlap integral @@ -14,7 +17,7 @@ mol.intor("int2e_sph") # electron repulsion integral mol.intor("int2e_ip1_sph") # gradient (ip1) of electron repulsion integral ``` -You can test all integrals with `./cpp_libcint.sh -all`. The C++ plumbing to run all integrals is in place and all (but kinetic) pass a simple H2 test-case in STO3G. The test case compiles libcint.c to CPU w/ G++ and then IPU using tesselate. +You can test all integrals with `./cpp_libcint.sh -all`. The C++ plumbing to run all integrals is in place and all (but kinetic) pass a simple H2 test-case in STO3G (this and runs libcint.c both with CPU/G++ and IPU/tesselate). ``` > ./cpp_libcint.sh -all @@ -81,4 +84,4 @@ CPU: 1.341920186359591e-07 Compiling module jit_ipu_getints4c.7: [##################################################] 100% Compilation Finished [Elapsed: 00:00:15.6] IPU: 1.1929085744211143e-07 -``` \ No newline at end of file +``` From b92cbf2ca9c6173d595eb294510bc6ac4ed06e63 Mon Sep 17 00:00:00 2001 From: AlexanderMath Date: Sat, 30 Sep 2023 21:04:01 +0100 Subject: [PATCH 19/27] Update readme.MD --- pyscf_ipu/electron_repulsion/popcint/readme.MD | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/pyscf_ipu/electron_repulsion/popcint/readme.MD b/pyscf_ipu/electron_repulsion/popcint/readme.MD index 58890c7..c9a4f24 100644 --- a/pyscf_ipu/electron_repulsion/popcint/readme.MD +++ b/pyscf_ipu/electron_repulsion/popcint/readme.MD @@ -17,7 +17,7 @@ mol.intor("int2e_sph") # electron repulsion integral mol.intor("int2e_ip1_sph") # gradient (ip1) of electron repulsion integral ``` -You can test all integrals with `./cpp_libcint.sh -all`. The C++ plumbing to run all integrals is in place and all (but kinetic) pass a simple H2 test-case in STO3G (this and runs libcint.c both with CPU/G++ and IPU/tesselate). +You can test all integrals with `./cpp_libcint.sh -all`. The C++ plumbing to run all integrals is in place and all (but kinetic) pass a simple H2 test-case in STO3G (this compiles and runs libcint.c both with CPU/G++ and IPU/tesselate). ``` > ./cpp_libcint.sh -all From 8ce74ac96fc8225a06f4fdd24dd16aebc3c52e8b Mon Sep 17 00:00:00 2001 From: alexandermath Date: Sun, 1 Oct 2023 08:43:33 +0000 Subject: [PATCH 20/27] Adding python suppor/test to help with tilemapping. --- .../electron_repulsion/popcint/libcint.c | 4 +- .../electron_repulsion/popcint/libcint.py | 165 +++++++++++++++++- 2 files changed, 157 insertions(+), 12 deletions(-) diff --git a/pyscf_ipu/electron_repulsion/popcint/libcint.c b/pyscf_ipu/electron_repulsion/popcint/libcint.c index b259c53..7fd37da 100644 --- a/pyscf_ipu/electron_repulsion/popcint/libcint.c +++ b/pyscf_ipu/electron_repulsion/popcint/libcint.c @@ -21940,8 +21940,7 @@ static FINT (*CINTf_2e_loop[16])(dtype *, CINTEnvVars *, dtype *, FINT *) = { +(i_prim+j_prim+k_prim+l_prim)*2 + nf*3); //acint -CACHE_SIZE_T CINT2e_drv(dtype *out, FINT *dims, CINTEnvVars *envs, CINTOpt *opt, - dtype *cache)//, void (*f_c2s)(dtype *opij, dtype *gctr, FINT *dims, CINTEnvVars *envs, dtype *cache)) +CACHE_SIZE_T CINT2e_drv(dtype *out, FINT *dims, CINTEnvVars *envs, CINTOpt *opt, dtype *cache)//, void (*f_c2s)(dtype *opij, dtype *gctr, FINT *dims, CINTEnvVars *envs, dtype *cache)) { FINT *x_ctr = envs->x_ctr; size_t nf = envs->nf; @@ -28629,7 +28628,6 @@ void GTOint2c(int (*intor)(), dtype *mat, int comp, int hermi, i0 = ao_loc[ish] - ao_loc[ish0]; j0 = ao_loc[jsh] - ao_loc[jsh0]; - (*intor)(mat+j0*naoi+i0, dims, shls, atm, natm, bas, nbas, env, opt, cache); /*printf("[%d] ", j0*naoi+i0); diff --git a/pyscf_ipu/electron_repulsion/popcint/libcint.py b/pyscf_ipu/electron_repulsion/popcint/libcint.py index 64c6862..d0036a4 100644 --- a/pyscf_ipu/electron_repulsion/popcint/libcint.py +++ b/pyscf_ipu/electron_repulsion/popcint/libcint.py @@ -1,6 +1,6 @@ # Copyright (c) 2023 Graphcore Ltd. All rights reserved. # [x] Refactor into {def int2e_sph, def int1e_nuc, ...}. -# [ ] Add tile-mapping of integral computation. +# [ ] Add tile-mapping of integral computation (what is basic unit we tmap? ). # [ ] Consider how to interface this code into nanoDFT. # [ ] Remove hard-coding of tensor (i.e. move shape computation to python/jax.trace). import os @@ -189,8 +189,82 @@ def cpu_getints4c(intor_name, atm, bas, env, N, shls_slice=None, comp=1, out = out[0] return out -def cpu_intor2e(self, intor, N, comp=None, hermi=0, aosym='s1', out=None, shls_slice=None, grids=None, which_integral=-1): - return cpu_getints4c(intor, self._atm, self._bas, self._env, N, None, comp, "s1", None, None, None, which_integral) + +def python_GTOnr2e_fill_drv(intor, shls_slice, prescreen, eri, ao_loc, + comp, cintopt, c_atm, natm, c_bas, nbas, c_env, which_integral): + ish0 = shls_slice[0] + ish1 = shls_slice[1] + jsh0 = shls_slice[2] + jsh1 = shls_slice[3] + nish = ish1 - ish0 + njsh = jsh1 - jsh0 + di = 1 # ...? + cache_size = 256 + buf = np.zeros(cache_size, dtype=np.float32).ctypes.data_as(ctypes.c_void_p) + ao_loc = ao_loc.ctypes.data_as(ctypes.c_void_p) + + for ij in range(nish*njsh): + i = ctypes.c_int(ij // njsh) + j = ctypes.c_int(ij % njsh) + libcgto.GTOnr2e_fill_s1(intor, prescreen, eri.ctypes.data_as(ctypes.c_void_p), buf, comp, i, j, + (ctypes.c_int*8)(*shls_slice), ao_loc, cintopt, c_atm, ctypes.c_int(natm), c_bas, ctypes.c_int(nbas), + c_env, which_integral) + + pass + +def cpu_tile_map_getints4c(intor_name, atm, bas, env, N, shls_slice=None, comp=1, + aosym='s1', ao_loc=None, cintopt=None, out=None, which_integral=-1): + # we can't tilemap on cpu, this code just helps debugging IPU tilemap code. + # this function is to above, but contains code for scheduling integrals in python. + c_atm = atm.ctypes.data_as(ctypes.c_void_p) + c_bas = bas.ctypes.data_as(ctypes.c_void_p) + natm = atm.shape[0] + nbas = bas.shape[0] + ao_loc = make_loc(bas, intor_name) + + shls_slice = (0, nbas, 0, nbas, 0, nbas, 0, nbas) + + shape = [comp, N, N, N, N] + + drv = libcgto.GTOnr2e_fill_drv + fill = getattr(libcgto, 'GTOnr2e_fill_'+aosym) + #out = numpy.ndarray(shape, buffer=out) + out = numpy.zeros(shape) + eri = numpy.zeros(shape) + + # type + float32 = "#define dtype float" in open("libcint.c", "r").read() + if float32: + out = out.astype(np.float32) + eri = eri.astype(np.float32) + env = env.astype(np.float32) + + c_env = env.ctypes.data_as(ctypes.c_void_p) + + cintopt = None + prescreen = lib.c_null_ptr() + ic(intor_name, 'GTOnr2e_fill_'+aosym, "GTOnr2e_fill_drv") + drv(getattr(libcgto, intor_name), fill, prescreen, + out.ctypes.data_as(ctypes.c_void_p), ctypes.c_int(comp), + (ctypes.c_int*8)(*shls_slice), + ao_loc.ctypes.data_as(ctypes.c_void_p), cintopt, + c_atm, ctypes.c_int(natm), c_bas, ctypes.c_int(nbas), c_env, which_integral) + + + # preparing for tilemap by moving logic to python with C++/cpu backend. + python_GTOnr2e_fill_drv(getattr(libcgto, intor_name), shls_slice, prescreen, eri, ao_loc, + comp, cintopt, c_atm, natm, c_bas, nbas, c_env, which_integral) + + out = eri + + if comp == 1: + out = out[0] + return out + + +def cpu_intor2e(self, intor, N, comp=None, hermi=0, aosym='s1', out=None, shls_slice=None, grids=None, which_integral=-1, tile_map=False): + if tile_map: return cpu_tile_map_getints4c(intor, self._atm, self._bas, self._env, N, None, comp, "s1", None, None, None, which_integral) + else: return cpu_getints4c(intor, self._atm, self._bas, self._env, N, None, comp, "s1", None, None, None, which_integral) def ipu_getints4c(intor_name, atm, bas, env, N, shls_slice=None, comp=1, aosym='s1', ao_loc=None, cintopt=None, out=None, which_integral=-1): @@ -254,12 +328,83 @@ def ipu_getints4c(intor_name, atm, bas, env, N, shls_slice=None, comp=1, out = out[0] return out -def ipu_intor2e(self, intor, N, comp=None, hermi=0, aosym='s1', out=None, shls_slice=None, grids=None, which_integral=-1): + + +def ipu_tile_map_getints4c(intor_name, atm, bas, env, N, shls_slice=None, comp=1, + aosym='s1', ao_loc=None, cintopt=None, out=None, which_integral=-1): + natm = atm.shape[0] + nbas = bas.shape[0] + + shls_slice = (0, nbas, 0, nbas, 0, nbas, 0, nbas) + + shape = [comp, N, N, N, N] + + drv = libcgto.GTOnr2e_fill_drv + fill = getattr(libcgto, 'GTOnr2e_fill_'+aosym) + out = numpy.ndarray(shape, buffer=out) + + # type + float32 = "#define dtype float" in open("libcint.c", "r").read() + if float32: + out = out.astype(np.float32) + env = env.astype(np.float32) + + + from tessellate_ipu import create_ipu_tile_primitive, ipu_cycle_count, tile_map, tile_put_sharded, tile_put_replicated + vertex_filename = osp.join(osp.dirname(__file__), "libcint.cpp") + grad = create_ipu_tile_primitive( + "Int2e" , + "Int2e" , + inputs=["mat", "shls_slice", "ao_loc", "atm", "bas", "env", "natm", "nbas", "which_integral", "comp"], + outputs={"out": 0}, + gp_filename=vertex_filename, + perf_estimate=100, + ) + + natm = atm.shape[0] + nbas = bas.shape[0] + + prefix = 'GTO' + + float32 = "#define dtype float" in open("libcint.c", "r").read() + if float32: + out = out.astype(np.float32) + env = env.astype(np.float32) + + + out = tile_put_replicated(jnp.array(out, dtype=jnp.float32), (1,)) + shls_slice = tile_put_replicated(jnp.array(shls_slice, dtype=jnp.int32), (1,)) + ao_loc = tile_put_replicated(jnp.array(ao_loc, dtype=jnp.int32), (1,)) + atm = tile_put_replicated(jnp.array(atm, dtype=jnp.int32), (1,)) + bas = tile_put_replicated(jnp.array(bas, dtype=jnp.int32), (1,)) + env = tile_put_replicated(jnp.array(env, dtype=jnp.float32), (1,)) + natm = tile_put_replicated(jnp.array(natm, dtype=jnp.int32), (1,)) + nbas = tile_put_replicated(jnp.array(nbas, dtype=jnp.int32), (1,)) + comp = tile_put_replicated(jnp.array(comp, dtype=jnp.int32), (1,)) + + which_integral = tile_put_replicated(np.array(which_integral, dtype=jnp.int32), (1,)) + + value = tile_map(grad, out, shls_slice, ao_loc, atm, bas, env, natm, nbas, which_integral, comp) + + out = value.array + + if comp == 1: + out = out[0] + return out + + + +def ipu_intor2e(self, intor, N, comp=None, hermi=0, aosym='s1', out=None, shls_slice=None, grids=None, which_integral=-1, tile_map=False): ao_loc = make_loc(mol._bas, intor) - return np.asarray(jax.jit(ipu_getints4c, static_argnums=(0,4,5,6,7,9,10,11)) + if tile_map: + return np.asarray(jax.jit(ipu_tile_map_getints4c, static_argnums=(0,4,5,6,7,9,10,11)) + (intor, self._atm, self._bas, self._env, N, None, comp, "s1", ao_loc, None, None, which_integral)) + else: + return np.asarray(jax.jit(ipu_getints4c, static_argnums=(0,4,5,6,7,9,10,11)) (intor, self._atm, self._bas, self._env, N, None, comp, "s1", ao_loc, None, None, which_integral)) + if __name__ == "__main__": import argparse parser = argparse.ArgumentParser(prog='popcint', description='Libcint compiled to poplar. ') @@ -272,6 +417,7 @@ def ipu_intor2e(self, intor, N, comp=None, hermi=0, aosym='s1', out=None, shls_s parser.add_argument('-ovlpgrad', action="store_true") parser.add_argument('-erigrad', action="store_true") parser.add_argument('-all', action="store_true") + parser.add_argument('-tilemap', action="store_true") parser.add_argument("-basis", type=str, default="sto3g") args = parser.parse_args() @@ -324,6 +470,7 @@ def test(truth, us, str): us = - cpu_intor1e(mol, 'int1e_ipkin', N, comp=3) truth = - mol.intor('int1e_ipkin', comp=3) test(us, truth, "CPU: \t") + exit() us = - np.transpose(np.asarray( ipu_intor1e(mol, "int1e_ipkin", INT1E_KIN_IP, N, 3)), (0,2,1)) test(us, truth, "IPU: \t") @@ -338,16 +485,16 @@ def test(truth, us, str): if args.eri or args.all: print("\n[Electron Repulsion Integral]") truth = mol.intor("int2e_sph") - us = cpu_intor2e(mol, "int2e_sph", N, 1, which_integral=INT2E_SPH) + us = cpu_intor2e(mol, "int2e_sph", N, 1, which_integral=INT2E_SPH, tile_map=args.tilemap) test(us, truth, "CPU: \t") - us = ipu_intor2e(mol, "int2e_sph", N, 1, which_integral=INT2E_SPH) + us = ipu_intor2e(mol, "int2e_sph", N, 1, which_integral=INT2E_SPH, tile_map=args.tilemap) test(us, truth, "IPU: \t") if args.erigrad or args.all: print("\n[Grad of Electron Repulsion Integral]") truth = mol.intor("int2e_ip1_sph") - us = cpu_intor2e(mol, "int2e_ip1_sph", N, 3, which_integral=INT2E_IP1_SPH) + us = cpu_intor2e(mol, "int2e_ip1_sph", N, 3, which_integral=INT2E_IP1_SPH, tile_map=args.tilemap) test(us, truth, "CPU: \t") - us = ipu_intor2e(mol, "int2e_ip1_sph", N, 3, which_integral=INT2E_IP1_SPH) + us = ipu_intor2e(mol, "int2e_ip1_sph", N, 3, which_integral=INT2E_IP1_SPH, tile_map=args.tilemap) test(us, truth, "IPU: \t") From 20f62eaa5c0e946513315f56d40e32347ebfa73d Mon Sep 17 00:00:00 2001 From: alexandermath Date: Sun, 1 Oct 2023 08:46:51 +0000 Subject: [PATCH 21/27] adding single ipu profiling to direct.sh script. --- pyscf_ipu/electron_repulsion/direct.sh | 5 ++++- 1 file changed, 4 insertions(+), 1 deletion(-) diff --git a/pyscf_ipu/electron_repulsion/direct.sh b/pyscf_ipu/electron_repulsion/direct.sh index e4b7d77..44a6405 100755 --- a/pyscf_ipu/electron_repulsion/direct.sh +++ b/pyscf_ipu/electron_repulsion/direct.sh @@ -5,4 +5,7 @@ cc cpu_int2e_sph.cpp -shared -fpic -o gen.so -lpoplar -lpoputil -fpermissive echo "Done compiling" #echo "Calling from python"; -TF_POPLAR_FLAGS=--show_progress_bar=true python direct.py $@ +XLA_IPU_PLATFORM_DEVICE_COUNT=1 POPLAR_ENGINE_OPTIONS="{ +\"autoReport.outputExecutionProfile\": \"true\", +\"autoReport.directory\": \"profs/\" +}" TF_POPLAR_FLAGS=--show_progress_bar=true python direct.py $@ From 46a26f755054d1c9ef4bf45652a4e576997d9aba Mon Sep 17 00:00:00 2001 From: alexandermath Date: Sun, 1 Oct 2023 09:14:10 +0000 Subject: [PATCH 22/27] Fixed bug in script to run test cases. --- pyscf_ipu/electron_repulsion/popcint/libcint.sh | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/pyscf_ipu/electron_repulsion/popcint/libcint.sh b/pyscf_ipu/electron_repulsion/popcint/libcint.sh index 32ee3b9..e0cd425 100755 --- a/pyscf_ipu/electron_repulsion/popcint/libcint.sh +++ b/pyscf_ipu/electron_repulsion/popcint/libcint.sh @@ -1,7 +1,7 @@ clear rm libcint.so -cc _libcint.c -shared -fpic -o libcint.so -lpoplar -lpoputil -fpermissive +g++ libcint.c -shared -fpic -o libcint.so -lpoplar -lpoputil -fpermissive echo "Done compiling. Calling C code from python. " -XLA_IPU_PLATFORM_DEVICE_COUNT=1 TF_POPLAR_FLAGS=--show_progress_bar=true python libcint.py +XLA_IPU_PLATFORM_DEVICE_COUNT=1 TF_POPLAR_FLAGS=--show_progress_bar=true python libcint.py $@ \ No newline at end of file From 187e3088fd75baadef32b65fd851a4a94246265d Mon Sep 17 00:00:00 2001 From: alexandermath Date: Sun, 1 Oct 2023 09:17:08 +0000 Subject: [PATCH 23/27] Adding quick test case with all cpu using -skipipu. Neat for quickly checking if introduced any bugs, comparing different basis sets, molecules, etc. --- .../electron_repulsion/popcint/libcint.py | 44 +++++++++++-------- 1 file changed, 25 insertions(+), 19 deletions(-) diff --git a/pyscf_ipu/electron_repulsion/popcint/libcint.py b/pyscf_ipu/electron_repulsion/popcint/libcint.py index d0036a4..3650a57 100644 --- a/pyscf_ipu/electron_repulsion/popcint/libcint.py +++ b/pyscf_ipu/electron_repulsion/popcint/libcint.py @@ -109,7 +109,6 @@ def ipu_intor1e(self, intor, which_integral, N, comp=None, hermi=0, aosym='s1', perf_estimate=100, ) - intor_name, N, atm, bas, env, shls_slice, comp, hermi, ao_loc, cintopt, out=\ intor+"_sph", N, self._atm, self._bas, self._env, shls_slice, comp, hermi, None, None, out @@ -419,6 +418,7 @@ def ipu_intor2e(self, intor, N, comp=None, hermi=0, aosym='s1', out=None, shls_s parser.add_argument('-all', action="store_true") parser.add_argument('-tilemap', action="store_true") parser.add_argument("-basis", type=str, default="sto3g") + parser.add_argument("-skipipu", action="store_true") args = parser.parse_args() mol = pyscf.gto.Mole(atom="H 0 0 0; H 0 0 1; ", basis=args.basis) @@ -438,63 +438,69 @@ def test(truth, us, str): us = cpu_intor1e(mol, 'int1e_nuc', N, comp=1) truth = mol.intor('int1e_nuc', comp=1) test(us, truth, "CPU: \t") - us = np.asarray( ipu_intor1e(mol, "int1e_nuc", INT1E_NUC, N, 1)) - test(us, truth, "IPU: \t") + if not args.skipipu: + us = np.asarray( ipu_intor1e(mol, "int1e_nuc", INT1E_NUC, N, 1)) + test(us, truth, "IPU: \t") if args.kin or args.all: print("\n[Kinetic Integral]") us = cpu_intor1e(mol, 'int1e_kin', N, comp=1) truth = mol.intor('int1e_kin', comp=1) test(us, truth, "CPU: \t") - us = np.asarray( ipu_intor1e(mol, "int1e_kin", INT1E_KIN, N, 1)) - test(us, truth, "IPU: \t") + if not args.skipipu: + us = np.asarray( ipu_intor1e(mol, "int1e_kin", INT1E_KIN, N, 1)) + test(us, truth, "IPU: \t") if args.ovlp or args.all: print("\n[Overlap Integral]") us = cpu_intor1e(mol, 'int1e_ovlp', N, comp=1) truth = mol.intor('int1e_ovlp', comp=1) test(us, truth, "CPU: \t") - us = np.asarray( ipu_intor1e(mol, "int1e_ovlp", INT1E_OVLP, N, 1)) - test(us, truth, "IPU: \t") + if not args.skipipu: + us = np.asarray( ipu_intor1e(mol, "int1e_ovlp", INT1E_OVLP, N, 1)) + test(us, truth, "IPU: \t") if args.nucgrad or args.all: print("\n[Grad Nuclear]") us = - cpu_intor1e(mol, 'int1e_ipnuc', N, comp=3) truth = - mol.intor('int1e_ipnuc', comp=3) test(us, truth, "CPU: \t") - us = - np.transpose(np.asarray( ipu_intor1e(mol, "int1e_ipnuc", INT1E_NUC_IP, N, 3)), (0,2,1)) - test(us, truth, "IPU: \t") + if not args.skipipu: + us = - np.transpose(np.asarray( ipu_intor1e(mol, "int1e_ipnuc", INT1E_NUC_IP, N, 3)), (0,2,1)) + test(us, truth, "IPU: \t") if args.kingrad or args.all: print("\n[Grad Kinetic]") us = - cpu_intor1e(mol, 'int1e_ipkin', N, comp=3) truth = - mol.intor('int1e_ipkin', comp=3) test(us, truth, "CPU: \t") - exit() - us = - np.transpose(np.asarray( ipu_intor1e(mol, "int1e_ipkin", INT1E_KIN_IP, N, 3)), (0,2,1)) - test(us, truth, "IPU: \t") + if not args.skipipu: + us = - np.transpose(np.asarray( ipu_intor1e(mol, "int1e_ipkin", INT1E_KIN_IP, N, 3)), (0,2,1)) + test(us, truth, "IPU: \t") if args.ovlpgrad or args.all: print("\n[Grad Overlap]") us = - cpu_intor1e(mol, 'int1e_ipovlp', N, comp=3) truth = - mol.intor('int1e_ipovlp', comp=3) test(us, truth, "CPU: \t") - us = - np.transpose(np.asarray( ipu_intor1e(mol, "int1e_ipovlp", INT1E_OVLP_IP, N, 3)), (0,2,1)) - test(us, truth, "IPU: \t") + if not args.skipipu: + us = - np.transpose(np.asarray( ipu_intor1e(mol, "int1e_ipovlp", INT1E_OVLP_IP, N, 3)), (0,2,1)) + test(us, truth, "IPU: \t") if args.eri or args.all: print("\n[Electron Repulsion Integral]") truth = mol.intor("int2e_sph") us = cpu_intor2e(mol, "int2e_sph", N, 1, which_integral=INT2E_SPH, tile_map=args.tilemap) test(us, truth, "CPU: \t") - us = ipu_intor2e(mol, "int2e_sph", N, 1, which_integral=INT2E_SPH, tile_map=args.tilemap) - test(us, truth, "IPU: \t") + if not args.skipipu: + us = ipu_intor2e(mol, "int2e_sph", N, 1, which_integral=INT2E_SPH, tile_map=args.tilemap) + test(us, truth, "IPU: \t") if args.erigrad or args.all: print("\n[Grad of Electron Repulsion Integral]") truth = mol.intor("int2e_ip1_sph") us = cpu_intor2e(mol, "int2e_ip1_sph", N, 3, which_integral=INT2E_IP1_SPH, tile_map=args.tilemap) test(us, truth, "CPU: \t") - us = ipu_intor2e(mol, "int2e_ip1_sph", N, 3, which_integral=INT2E_IP1_SPH, tile_map=args.tilemap) - test(us, truth, "IPU: \t") - + if not args.skipipu: + us = ipu_intor2e(mol, "int2e_ip1_sph", N, 3, which_integral=INT2E_IP1_SPH, tile_map=args.tilemap) + test(us, truth, "IPU: \t") \ No newline at end of file From a833f504900391b9919b9ff3e5bb1841cc3892f4 Mon Sep 17 00:00:00 2001 From: AlexanderMath Date: Wed, 4 Oct 2023 13:52:28 +0100 Subject: [PATCH 24/27] Update pyscf_ipu/electron_repulsion/direct.sh Co-authored-by: Andrew Fitzgibbon --- pyscf_ipu/electron_repulsion/direct.sh | 7 +++++-- 1 file changed, 5 insertions(+), 2 deletions(-) diff --git a/pyscf_ipu/electron_repulsion/direct.sh b/pyscf_ipu/electron_repulsion/direct.sh index 44a6405..61364bc 100755 --- a/pyscf_ipu/electron_repulsion/direct.sh +++ b/pyscf_ipu/electron_repulsion/direct.sh @@ -5,7 +5,10 @@ cc cpu_int2e_sph.cpp -shared -fpic -o gen.so -lpoplar -lpoputil -fpermissive echo "Done compiling" #echo "Calling from python"; -XLA_IPU_PLATFORM_DEVICE_COUNT=1 POPLAR_ENGINE_OPTIONS="{ +export XLA_IPU_PLATFORM_DEVICE_COUNT=1 +export POPLAR_ENGINE_OPTIONS="{ \"autoReport.outputExecutionProfile\": \"true\", \"autoReport.directory\": \"profs/\" -}" TF_POPLAR_FLAGS=--show_progress_bar=true python direct.py $@ +}" +export TF_POPLAR_FLAGS=--show_progress_bar=true +python direct.py $@ From 6909bb66a298cd29fb5450f84e12ba3c3072de23 Mon Sep 17 00:00:00 2001 From: alexandermath Date: Thu, 12 Oct 2023 10:58:08 +0000 Subject: [PATCH 25/27] Removing fixed sizes by using InOut instead of Input. Added TODO explaining long term solution. --- .../electron_repulsion/popcint/libcint.cpp | 89 ++++++------------- 1 file changed, 27 insertions(+), 62 deletions(-) diff --git a/pyscf_ipu/electron_repulsion/popcint/libcint.cpp b/pyscf_ipu/electron_repulsion/popcint/libcint.cpp index b6b8d18..e97a531 100644 --- a/pyscf_ipu/electron_repulsion/popcint/libcint.cpp +++ b/pyscf_ipu/electron_repulsion/popcint/libcint.cpp @@ -25,41 +25,26 @@ using namespace poplar; class Grad : public Vertex { public: - //"mat", "shls_slice", "ao_loc", "atm", "bas", "env" - Input> mat; - Input> shls_slice; - Input> ao_loc; - Input> atm; - Input> bas; - Input> env; + // TODO: Change InOut to Input. + // Using InOut so it's float* instead of const float* (which would require changing 30k lines in libcint.c) + InOut> mat; + InOut> shls_slice; + InOut> ao_loc; + InOut> atm; + InOut> bas; + InOut> env; Input> natm; Input> nbas; Input> which_integral; - Output> out; bool compute() { - float _env[200]; - int _bas[200]; - int _atm[200]; - int _shls_slice[200]; - int _ao_loc[200]; - float _mat[mat.size()]; - - for (int i = 0; i < 200; i++){ - _env[i]=0; - _bas[i]=0; - _atm[i]=0; - _shls_slice[i]=0; - _ao_loc[i]=0; - } - - for (int i = 0; i < env.size(); i++){ _env[i] = env.data()[i]; } - for (int i = 0; i < bas.size(); i++){ _bas[i] = bas.data()[i]; } - for (int i = 0; i < atm.size(); i++){ _atm[i] = atm.data()[i]; } - for (int i = 0; i < shls_slice.size(); i++){ _shls_slice[i] = shls_slice.data()[i]; } - for (int i = 0; i < ao_loc.size(); i++){ _ao_loc[i] = ao_loc.data()[i]; } - + float * _env = env.data(); + int *_bas = bas.data(); + int *_atm = atm.data(); + int *_shls_slice = shls_slice.data(); + int *_ao_loc = ao_loc.data(); + float * _mat = mat.data(); if (which_integral.data()[0] == INT1E_KIN){ GTOint2c( @@ -105,12 +90,12 @@ class Grad : public Vertex { class Int2e : public Vertex { public: //"mat", "shls_slice", "ao_loc", "atm", "bas", "env" - Input> mat; - Input> shls_slice; - Input> ao_loc; - Input> atm; - Input> bas; - Input> env; + InOut> mat; + InOut> shls_slice; + InOut> ao_loc; + InOut> atm; + InOut> bas; + InOut> env; Input> natm; Input> nbas; Input> which_integral; @@ -119,34 +104,14 @@ class Int2e : public Vertex { Output> out; bool compute() { - - - float _env[200]; - int _bas[200]; - int _atm[200]; - int _shls_slice[200]; - int _ao_loc[200]; - float _mat[mat.size()]; - - for (int i = 0; i < 200; i++){ - _env[i]=0; - _bas[i]=0; - _atm[i]=0; - _shls_slice[i]=0; - _ao_loc[i]=0; - } - - for (int i = 0; i < env.size(); i++){ _env[i] = env.data()[i]; } - for (int i = 0; i < bas.size(); i++){ - //if (i < 10) printf("bas[%d]=%d", i, bas.data()[i]); - _bas[i] = bas.data()[i]; - } - for (int i = 0; i < atm.size(); i++){ _atm[i] = atm.data()[i]; } - for (int i = 0; i < shls_slice.size(); i++){ _shls_slice[i] = shls_slice.data()[i]; } - for (int i = 0; i < ao_loc.size(); i++){ _ao_loc[i] = ao_loc.data()[i]; } - + float * _env = env.data(); + int *_bas = bas.data(); + int *_atm = atm.data(); + int *_shls_slice = shls_slice.data(); + int *_ao_loc = ao_loc.data(); + float * _mat = mat.data(); - GTOnr2e_fill_drv( + GTOnr2e_fill_drv( (int (*)(...))int2e_sph, (void (*)(...))GTOnr2e_fill_s1, NULL, From 2fb81a0ea5eb8fcaa752fea413146da4abf2d582 Mon Sep 17 00:00:00 2001 From: alexandermath Date: Thu, 12 Oct 2023 11:48:37 +0000 Subject: [PATCH 26/27] Fixed kinetic grad and added a todo. --- .../electron_repulsion/popcint/libcint.c | 10 +-- .../electron_repulsion/popcint/libcint.py | 70 +++++++------------ 2 files changed, 28 insertions(+), 52 deletions(-) diff --git a/pyscf_ipu/electron_repulsion/popcint/libcint.c b/pyscf_ipu/electron_repulsion/popcint/libcint.c index 7fd37da..f45cae4 100644 --- a/pyscf_ipu/electron_repulsion/popcint/libcint.c +++ b/pyscf_ipu/electron_repulsion/popcint/libcint.c @@ -42,7 +42,6 @@ extern "C" { #define PTR_GRIDS 12 #define PTR_ENV_START 20 - #define CHARGE_OF 0 #define PTR_COORD 1 #define NUC_MOD_OF 2 @@ -62,13 +61,11 @@ extern "C" { #define RESERVE_BASLOT 7 #define BAS_SLOTS 8 - #define POSX 0 #define POSY 1 #define POSZ 2 #define POS1 3 - #define POSXX 0 #define POSYX 1 #define POSZX 2 @@ -576,7 +573,7 @@ dtype CINTgto_norm(FINT n, dtype a); var = reinterpret_cast(new char[(n) * sizeof(*var)]); #define MALLOC(type, var) \ - type var[64]; + type var[256]; #else #define MALLOC_INSTACK(var, n) \ @@ -1050,7 +1047,6 @@ CACHE_SIZE_T CINT1e_drv(dtype *out, FINT *dims, CINTEnvVars *envs, printf("\n");*/ - FINT counts[4]; if (dims == NULL) { dims = counts; @@ -28592,7 +28588,7 @@ void GTOint2c(int (*intor)(), dtype *mat, int comp, int hermi, int shls[2]; #ifdef __cplusplus //dtype cache[128]; - dtype cache[128]; + dtype cache[128*2]; #else dtype *cache = malloc(sizeof(dtype) * cache_size); #endif @@ -28637,7 +28633,7 @@ void GTOint2c(int (*intor)(), dtype *mat, int comp, int hermi, printf("\n"); return; */ - //int1e_kin_sph(mat+j0*naoi+i0, dims, shls, atm, natm, bas, nbas, env, opt, cache); + //int1e_ipkin_sph(mat+j0*naoi+i0, dims, shls, atm, natm, bas, nbas, env, opt, cache); //printf("%f\n", (mat+j0*naoi+i0)[0]); /*for (int asd = 0; asd < 12; asd++){ printf("%f ", mat[asd]); diff --git a/pyscf_ipu/electron_repulsion/popcint/libcint.py b/pyscf_ipu/electron_repulsion/popcint/libcint.py index 3650a57..b0cb85d 100644 --- a/pyscf_ipu/electron_repulsion/popcint/libcint.py +++ b/pyscf_ipu/electron_repulsion/popcint/libcint.py @@ -3,6 +3,8 @@ # [ ] Add tile-mapping of integral computation (what is basic unit we tmap? ). # [ ] Consider how to interface this code into nanoDFT. # [ ] Remove hard-coding of tensor (i.e. move shape computation to python/jax.trace). +# [ ] Add direct matmul. +# [ ] For -all test, compile graph once, then do all tests (add more molecules for this as well). import os import pyscf import numpy as np @@ -10,13 +12,32 @@ import ctypes import numpy from pyscf import lib -from icecream import ic from functools import partial import os.path as osp import jax import jax.numpy as jnp +from tessellate_ipu import create_ipu_tile_primitive, ipu_cycle_count, tile_map, tile_put_sharded, tile_put_replicated +vertex_filename = osp.join(osp.dirname(__file__), "libcint.cpp") +int2e = create_ipu_tile_primitive( + "Int2e" , + "Int2e" , + inputs=["mat", "shls_slice", "ao_loc", "atm", "bas", "env", "natm", "nbas", "which_integral", "comp"], + outputs={"out": 0}, + gp_filename=vertex_filename, + perf_estimate=100, +) +grad = create_ipu_tile_primitive( + "Grad" , + "Grad" , + inputs=["mat", "shls_slice", "ao_loc", "atm", "bas", "env", "natm", "nbas", "which_integral"], + outputs={"out": 0}, + gp_filename=vertex_filename, + perf_estimate=100, +) + libcgto = numpy.ctypeslib.load_library("libcint.so", "") +float32 = "#define dtype float" in open("libcint.c", "r").read() ANG_OF = 1 NPRIM_OF = 2 @@ -73,7 +94,6 @@ def getints2c(intor_name, N, atm, bas, env, shls_slice=None, comp=1, hermi=0, cintopt = None # type - float32 = "#define dtype float" in open("libcint.c", "r").read() if float32: mat = mat.astype(np.float32) env = env.astype(np.float32) @@ -97,17 +117,8 @@ def cpu_intor1e(self, intor, N, comp=None, hermi=0, aosym='s1', out=None, shls_s @partial(jax.jit, backend="ipu", static_argnums=(0,1,2,3,4,5,6,7,8)) def ipu_intor1e(self, intor, which_integral, N, comp=None, hermi=0, aosym='s1', out=None, shls_slice=None, grids=None): - from tessellate_ipu import create_ipu_tile_primitive, ipu_cycle_count, tile_map, tile_put_sharded, tile_put_replicated - vertex_filename = osp.join(osp.dirname(__file__), "libcint.cpp") #mat, shls_slice, ao_loc, atm, bas, env - grad = create_ipu_tile_primitive( - "Grad" , - "Grad" , - inputs=["mat", "shls_slice", "ao_loc", "atm", "bas", "env", "natm", "nbas", "which_integral"], - outputs={"out": 0}, - gp_filename=vertex_filename, - perf_estimate=100, - ) + intor_name, N, atm, bas, env, shls_slice, comp, hermi, ao_loc, cintopt, out=\ intor+"_sph", N, self._atm, self._bas, self._env, shls_slice, comp, hermi, None, None, out @@ -124,7 +135,6 @@ def ipu_intor1e(self, intor, which_integral, N, comp=None, hermi=0, aosym='s1', mat = numpy.ndarray(shape, dtype, out, order='F') # type - float32 = "#define dtype float" in open("libcint.c", "r").read() if float32: mat = mat.astype(np.float32) env = env.astype(np.float32) @@ -169,7 +179,6 @@ def cpu_getints4c(intor_name, atm, bas, env, N, shls_slice=None, comp=1, out = numpy.zeros(shape) # type - float32 = "#define dtype float" in open("libcint.c", "r").read() if float32: out = out.astype(np.float32) env = env.astype(np.float32) @@ -232,7 +241,6 @@ def cpu_tile_map_getints4c(intor_name, atm, bas, env, N, shls_slice=None, comp=1 eri = numpy.zeros(shape) # type - float32 = "#define dtype float" in open("libcint.c", "r").read() if float32: out = out.astype(np.float32) eri = eri.astype(np.float32) @@ -242,7 +250,6 @@ def cpu_tile_map_getints4c(intor_name, atm, bas, env, N, shls_slice=None, comp=1 cintopt = None prescreen = lib.c_null_ptr() - ic(intor_name, 'GTOnr2e_fill_'+aosym, "GTOnr2e_fill_drv") drv(getattr(libcgto, intor_name), fill, prescreen, out.ctypes.data_as(ctypes.c_void_p), ctypes.c_int(comp), (ctypes.c_int*8)(*shls_slice), @@ -279,29 +286,15 @@ def ipu_getints4c(intor_name, atm, bas, env, N, shls_slice=None, comp=1, out = numpy.ndarray(shape, buffer=out) # type - float32 = "#define dtype float" in open("libcint.c", "r").read() if float32: out = out.astype(np.float32) env = env.astype(np.float32) - - from tessellate_ipu import create_ipu_tile_primitive, ipu_cycle_count, tile_map, tile_put_sharded, tile_put_replicated - vertex_filename = osp.join(osp.dirname(__file__), "libcint.cpp") - grad = create_ipu_tile_primitive( - "Int2e" , - "Int2e" , - inputs=["mat", "shls_slice", "ao_loc", "atm", "bas", "env", "natm", "nbas", "which_integral", "comp"], - outputs={"out": 0}, - gp_filename=vertex_filename, - perf_estimate=100, - ) - natm = atm.shape[0] nbas = bas.shape[0] prefix = 'GTO' - float32 = "#define dtype float" in open("libcint.c", "r").read() if float32: out = out.astype(np.float32) env = env.astype(np.float32) @@ -319,7 +312,7 @@ def ipu_getints4c(intor_name, atm, bas, env, N, shls_slice=None, comp=1, which_integral = tile_put_replicated(np.array(which_integral, dtype=jnp.int32), (1,)) - value = tile_map(grad, out, shls_slice, ao_loc, atm, bas, env, natm, nbas, which_integral, comp) + value = tile_map(int2e, out, shls_slice, ao_loc, atm, bas, env, natm, nbas, which_integral, comp) out = value.array @@ -343,29 +336,16 @@ def ipu_tile_map_getints4c(intor_name, atm, bas, env, N, shls_slice=None, comp=1 out = numpy.ndarray(shape, buffer=out) # type - float32 = "#define dtype float" in open("libcint.c", "r").read() if float32: out = out.astype(np.float32) env = env.astype(np.float32) - from tessellate_ipu import create_ipu_tile_primitive, ipu_cycle_count, tile_map, tile_put_sharded, tile_put_replicated - vertex_filename = osp.join(osp.dirname(__file__), "libcint.cpp") - grad = create_ipu_tile_primitive( - "Int2e" , - "Int2e" , - inputs=["mat", "shls_slice", "ao_loc", "atm", "bas", "env", "natm", "nbas", "which_integral", "comp"], - outputs={"out": 0}, - gp_filename=vertex_filename, - perf_estimate=100, - ) - natm = atm.shape[0] nbas = bas.shape[0] prefix = 'GTO' - float32 = "#define dtype float" in open("libcint.c", "r").read() if float32: out = out.astype(np.float32) env = env.astype(np.float32) @@ -383,7 +363,7 @@ def ipu_tile_map_getints4c(intor_name, atm, bas, env, N, shls_slice=None, comp=1 which_integral = tile_put_replicated(np.array(which_integral, dtype=jnp.int32), (1,)) - value = tile_map(grad, out, shls_slice, ao_loc, atm, bas, env, natm, nbas, which_integral, comp) + value = tile_map(int2e, out, shls_slice, ao_loc, atm, bas, env, natm, nbas, which_integral, comp) out = value.array From 083f7628f3d2b9bda1e41cde165970bc5e7945d6 Mon Sep 17 00:00:00 2001 From: alexandermath Date: Thu, 12 Oct 2023 13:45:40 +0000 Subject: [PATCH 27/27] Changed so re-use same graph for nuc/kin/ovlp (similar for grad versions). --- .../electron_repulsion/popcint/libcint.py | 65 ++++++++++++++----- 1 file changed, 48 insertions(+), 17 deletions(-) diff --git a/pyscf_ipu/electron_repulsion/popcint/libcint.py b/pyscf_ipu/electron_repulsion/popcint/libcint.py index b0cb85d..266d468 100644 --- a/pyscf_ipu/electron_repulsion/popcint/libcint.py +++ b/pyscf_ipu/electron_repulsion/popcint/libcint.py @@ -76,6 +76,28 @@ def make_loc(bas, key): dims.cumsum(dtype=numpy.int32, out=ao_loc[1:]) return ao_loc + + +def ipu_make_loc(bas, key): + if 'cart' in key: + l = bas[:,ANG_OF] + dims = (l+1)*(l+2)//2 * bas[:,NCTR_OF] + elif 'sph' in key: + dims = (bas[:,ANG_OF]*2+1) * bas[:,NCTR_OF] + else: # spinor + l = bas[:,ANG_OF] + k = bas[:,KAPPA_OF] + dims = (l*4+2) * bas[:,NCTR_OF] + dims[k<0] = (l[k<0] * 2 + 2) * bas[k<0,NCTR_OF] + dims[k>0] = (l[k>0] * 2 ) * bas[k>0,NCTR_OF] + + #ao_loc = numpy.empty(len(dims)+1, dtype=numpy.int32) + ao_loc = np.arange(len(dims)+1, dtype=numpy.int32) + #ao_loc[0] = 0 + #dims.cumsum(dtype=numpy.int32, out=ao_loc[1:]) + #ao_loc = jnp.concatenate([jnp.zeros(1), jnp.cumsum(ao_loc[1:])]) + return ao_loc + def getints2c(intor_name, N, atm, bas, env, shls_slice=None, comp=1, hermi=0, ao_loc=None, cintopt=None, out=None): natm = atm.shape[0] @@ -115,18 +137,23 @@ def getints2c(intor_name, N, atm, bas, env, shls_slice=None, comp=1, hermi=0, def cpu_intor1e(self, intor, N, comp=None, hermi=0, aosym='s1', out=None, shls_slice=None, grids=None): return getints2c(intor+"_sph", N, self._atm, self._bas, self._env, shls_slice, comp, hermi, None, None, out) -@partial(jax.jit, backend="ipu", static_argnums=(0,1,2,3,4,5,6,7,8)) -def ipu_intor1e(self, intor, which_integral, N, comp=None, hermi=0, aosym='s1', out=None, shls_slice=None, grids=None): +def ipu_intor1e(atm, bas, env, which_integral, N, comp=None, hermi=0, aosym='s1', out=None, shls_slice=None, grids=None): #mat, shls_slice, ao_loc, atm, bas, env + if comp == 3 : intor = "int1e_ipnuc" + elif comp == 1: intor = "int1e_nuc" + + #if "ip" in intor: + #intor = "int1e_nuc" - - intor_name, N, atm, bas, env, shls_slice, comp, hermi, ao_loc, cintopt, out=\ - intor+"_sph", N, self._atm, self._bas, self._env, shls_slice, comp, hermi, None, None, out + intor_name, N, shls_slice, comp, hermi, ao_loc, cintopt, out=\ + intor+"_sph", N, shls_slice, comp, hermi, None, None, out natm = atm.shape[0] nbas = bas.shape[0] shls_slice = (0, nbas, 0, nbas) - ao_loc = make_loc(bas, intor_name) + #ao_loc = ipu_make_loc(bas, "int1e_kin_sph") + + ao_loc = jnp.cumsum(jnp.concatenate([jnp.zeros(1), (bas[:,1]*2+1) * bas[:,3] ])).astype(np.int32) shape = (N, N, comp) @@ -146,14 +173,14 @@ def ipu_intor1e(self, intor, which_integral, N, comp=None, hermi=0, aosym='s1', mat = tile_put_replicated(np.array(mat, dtype=jnp.float32), (1,)) shls_slice = tile_put_replicated(np.array(shls_slice[:4], dtype=jnp.int32), (1,)) - ao_loc = tile_put_replicated(np.array(ao_loc, dtype=jnp.int32), (1,)) - atm = tile_put_replicated(np.array(atm, dtype=jnp.int32), (1,)) - bas = tile_put_replicated(np.array(bas, dtype=jnp.int32), (1,)) - env = tile_put_replicated(np.array(env, dtype=jnp.float32), (1,)) + ao_loc = tile_put_replicated(ao_loc.astype(jnp.int32), (1,)) + atm = tile_put_replicated(atm.astype(jnp.int32), (1,)) + bas = tile_put_replicated(bas.astype(jnp.int32), (1,)) + env = tile_put_replicated(env.astype(jnp.float32), (1,)) natm = tile_put_replicated(np.array(natm, dtype=jnp.int32), (1,)) nbas = tile_put_replicated(np.array(nbas, dtype=jnp.int32), (1,)) - which_integral = tile_put_replicated(np.array(which_integral, dtype=jnp.int32), (1,)) + which_integral = tile_put_replicated(which_integral.astype(jnp.int32), (1,)) value = tile_map(grad, mat, shls_slice, ao_loc, atm, bas, env, natm, nbas, which_integral) @@ -406,6 +433,10 @@ def ipu_intor2e(self, intor, N, comp=None, hermi=0, aosym='s1', out=None, shls_s N = mol.nao_nr() print("[N=%i]"%N) + #def ipu_intor1e(self, which_integral, N, comp=None, hermi=0, aosym='s1', out=None, shls_slice=None, grids=None): + #def ipu_intor1e(atm, bas, env, which_integral, N, comp=None, hermi=0, aosym='s1', out=None, shls_slice=None, grids=None): + ipu_intor1e = jax.jit(ipu_intor1e, backend="ipu", static_argnums=(4,5,6,7,8,9,10)) + def test(truth, us, str): error = np.max(us.reshape(-1)-truth.reshape(-1)) print(str, error) @@ -419,7 +450,7 @@ def test(truth, us, str): truth = mol.intor('int1e_nuc', comp=1) test(us, truth, "CPU: \t") if not args.skipipu: - us = np.asarray( ipu_intor1e(mol, "int1e_nuc", INT1E_NUC, N, 1)) + us = np.asarray( ipu_intor1e(mol._atm, mol._bas, mol._env, INT1E_NUC, N, 1)) test(us, truth, "IPU: \t") if args.kin or args.all: @@ -428,7 +459,7 @@ def test(truth, us, str): truth = mol.intor('int1e_kin', comp=1) test(us, truth, "CPU: \t") if not args.skipipu: - us = np.asarray( ipu_intor1e(mol, "int1e_kin", INT1E_KIN, N, 1)) + us = np.asarray( ipu_intor1e(mol._atm, mol._bas, mol._env, INT1E_KIN, N, 1)) test(us, truth, "IPU: \t") if args.ovlp or args.all: @@ -437,7 +468,7 @@ def test(truth, us, str): truth = mol.intor('int1e_ovlp', comp=1) test(us, truth, "CPU: \t") if not args.skipipu: - us = np.asarray( ipu_intor1e(mol, "int1e_ovlp", INT1E_OVLP, N, 1)) + us = np.asarray( ipu_intor1e(mol._atm, mol._bas, mol._env, INT1E_OVLP, N, 1)) test(us, truth, "IPU: \t") if args.nucgrad or args.all: @@ -446,7 +477,7 @@ def test(truth, us, str): truth = - mol.intor('int1e_ipnuc', comp=3) test(us, truth, "CPU: \t") if not args.skipipu: - us = - np.transpose(np.asarray( ipu_intor1e(mol, "int1e_ipnuc", INT1E_NUC_IP, N, 3)), (0,2,1)) + us = - np.transpose(np.asarray( ipu_intor1e(mol._atm, mol._bas, mol._env, INT1E_NUC_IP, N, 3)), (0,2,1)) test(us, truth, "IPU: \t") if args.kingrad or args.all: @@ -455,7 +486,7 @@ def test(truth, us, str): truth = - mol.intor('int1e_ipkin', comp=3) test(us, truth, "CPU: \t") if not args.skipipu: - us = - np.transpose(np.asarray( ipu_intor1e(mol, "int1e_ipkin", INT1E_KIN_IP, N, 3)), (0,2,1)) + us = - np.transpose(np.asarray( ipu_intor1e(mol._atm, mol._bas, mol._env, INT1E_KIN_IP, N, 3)), (0,2,1)) test(us, truth, "IPU: \t") if args.ovlpgrad or args.all: @@ -464,7 +495,7 @@ def test(truth, us, str): truth = - mol.intor('int1e_ipovlp', comp=3) test(us, truth, "CPU: \t") if not args.skipipu: - us = - np.transpose(np.asarray( ipu_intor1e(mol, "int1e_ipovlp", INT1E_OVLP_IP, N, 3)), (0,2,1)) + us = - np.transpose(np.asarray( ipu_intor1e(mol._atm, mol._bas, mol._env, INT1E_OVLP_IP, N, 3)), (0,2,1)) test(us, truth, "IPU: \t") if args.eri or args.all: