Merge pull request MatthewRHermes#76 from cjknight/gpudev

GPU update

__init__.py

@@ -1,2 +1,3 @@
 # Let's see how complicated this has to get
+from mrh.lib import patch_pyscf_sys_info
 

examples/gpu/polymer_async/1_6-31g_inp.py

@@ -9,8 +9,8 @@
 nfrags=1
 basis='6-31g'
 outputfile='1_6-31g_out.log'
-mol=gto.M(atom=generator(nfrags),basis=basis,verbose=5,output=outputfile)
-#mol.max_memory = 8000
+mol=gto.M(atom=generator(nfrags),basis=basis,verbose=4,output=outputfile)
+mol.max_memory = 16000
 
 mf=scf.RHF(mol)
 mf=mf.density_fit()
@@ -20,7 +20,7 @@
 ncas,nelecas,guess_mo_coeff = avas.kernel(mf, ['C 2pz'])
 
 las=LASSCF(mf, list((2,)*nfrags),list((2,)*nfrags))
-#las.max_cycle_macro = 1
+#las.max_cycle_macro = 10
 
 frag_atom_list=[list(range(1+4*nfrag,3+4*nfrag)) for nfrag in range(nfrags)]
 #print(frag_atom_list)

examples/laspdft/c2h4n4_si_laspdft.py

@@ -1,7 +1,7 @@
 from pyscf import gto, scf, lib, mcscf
 from mrh.my_pyscf.fci import csf_solver
 from mrh.my_pyscf.mcscf.lasscf_o0 import LASSCF
-from mrh.my_pyscf.mcscf import lassi
+from mrh.my_pyscf import lassi
 from mrh.my_pyscf import mcpdft
 from mrh.my_pyscf.tools.molden import from_lasscf
 from c2h4n4_struct import structure as struct
@@ -22,16 +22,27 @@
 guess_mo = las.sort_mo([16,18,22,23,24,26])
 mo0 = las.localize_init_guess((list(range (5)), list(range (5,10))), guess_mo)
 las.kernel(mo0)
-
+
+las = lassi.states.all_single_excitations (las)
+las.lasci ()
+
+lsi = lassi.LASSI(las)
+lsi.kernel()
+
 # LASSI-PDFT
-mc = mcpdft.LASSI(las, 'tPBE', (3, 3), ((2,1),(1,2)))
-mc = all_single_excitations(mc) # Level of charge transfer
-mc.kernel(las.mo_coeff) # SA-LAS orbitals
+mc = mcpdft.LASSI(lsi, 'tPBE', (3, 3), ((2,1),(1,2)))
+mc.kernel() 
+
+# CASCI-PDFT in las orbitals
+from pyscf import mcpdft
+mc_ci = mcpdft.CASCI(mf, 'tPBE', 6, 6)
+mc_ci.kernel(las.mo_coeff)
 
 # Results
 print("\n----Results-------\n")
-#print("State",' \t',  "LASSCF Energy",'\t\t',"LASSI Energy",'\t\t', "LASSI-PDFT Energy") 
-#[print(sn,'\t',x,'\t', y,'\t', z) for sn, x, y, z in zip(list(range(mc.nroots)), mc.e_mcscf, mc.e_lassi, mc.e_tot)]
-print("LASSI state-0 =", mc.e_mcscf[0])
+print("CASCI state-0 =", mc_ci.e_mcscf)
+print("LASSI state-0 =", lsi.e_roots[0])
+
+print("CASCI-PDFT state-0 =", mc_ci.e_tot)
 print("LASSI-PDFT state-0 =", mc.e_tot[0])