Merge branch 'dev' of https://github.com/MatthewRHermes/mrh into vala…

…y_gpu

my_pyscf/fci/csdstring.py

@@ -177,8 +177,6 @@ def csdaddrs2csdstrs (norb, neleca, nelecb, csdaddrs):
         if len (idx) == 1:
             if not idx[0]:
                 continue
-            else:
-                idx = 0
         try:
             dconf_addr = (csdaddrs[idx] - offset) // (sconf_size * spins_size)
         except:

my_pyscf/fci/csfstring.py

@@ -570,8 +570,8 @@ def _transform_det2csf (inparr, norb, neleca, nelecb, smult, reverse=False, csd_
     ndet_all = ndeta_all * ndetb_all
     ncsf_all = count_all_csfs (norb, neleca, nelecb, smult)
 
-    ncol_out = (ncsf_all, ndet_all)[reverse or project]
-    ncol_in = (ncsf_all, ndet_all)[~reverse or project]
+    ncol_out = ndet_all if (reverse or project) else ncsf_all
+    ncol_in = ndet_all if ((not reverse) or project) else ncsf_all
     if not project:
         outarr = np.ascontiguousarray (np.zeros ((nrow, ncol_out), dtype=np.float64))
         csf_addrs = np.zeros (ncsf_all, dtype=np.bool_)
@@ -1096,7 +1096,7 @@ def unpack_csfaddrs (norb, neleca, nelecb, smult, addrs):
         npair[ix] = np.where (npair_csf_offset <= iaddr)[0][-1]
         sconf_size = npair_sconf_size[npair[ix]]
         spincpl_size = npair_spincpl_size[npair[ix]]
-        iad = iaddr - npair_csf_offset[npair[ix]]
+        iad = np.squeeze (iaddr - npair_csf_offset[npair[ix]])
         npair[ix] += min_npair
         domo_addrs[ix] = iad // (sconf_size * spincpl_size)
         iad = iad % (sconf_size * spincpl_size)

my_pyscf/mcscf/productstate.py

@@ -11,7 +11,7 @@
 
 # TODO: linkstr support
 class ProductStateFCISolver (StateAverageNMixFCISolver, lib.StreamObject):
-    '''Minimize the energy of a wave function of the form
+    r'''Minimize the energy of a wave function of the form
 
     |Psi> = A \prod_K |ci_K>
 
@@ -332,7 +332,7 @@ def state_average_fcisolver (solver, weights=(.5,.5), wfnsym=None):
     return state_average_mcscf (dummy, weights=weights, wfnsym=wfnsym).fcisolver
 
 class ImpureProductStateFCISolver (ProductStateFCISolver):
-    '''Minimize the energy of an impure state:
+    r'''Minimize the energy of an impure state:
 
     E = \sum_n1 w_n1 \sum_n2 w_n2 \sum_n3 w_n3 ... <n1n2n3...|H|n1n2n3...>
 

pyscf-forge_version.txt

@@ -1 +1 @@
-git+https://github.com/pyscf/pyscf-forge.git@be401a8361ba1406e5ef906161fca251a9b742a3
+git+https://github.com/pyscf/pyscf-forge.git@77a6d7e7b3ff9dc498fae5d94bb82ff1d6312aef

pyscf_version.txt

@@ -1 +1 @@
-git+https://github.com/pyscf/pyscf.git@410d9608a73ad3a507b3008a6f68549288ebfc33
+git+https://github.com/pyscf/pyscf.git@2c7f7625fd2719b8f3e9715e40c3937cab65c06e

tests/lassi/test_c2h4n4.py

@@ -186,7 +186,7 @@ def test_lassis_slow (self):
             with self.subTest (opt=opt):
                 lsis = LASSIS (las1).run (opt=opt)
                 self.assertTrue (lsis.converged)
-                self.assertAlmostEqual (lsis.e_roots[0], -295.5210783894406, 7)
+                self.assertAlmostEqual (lsis.e_roots[0], -295.5211528768355, 7)
                 case_lassis_fbf_2_model_state (self, lsis)
                 case_lassis_fbfdm (self, lsis)
         with self.subTest ('as_scanner'):

tests/lassi/test_lassis_targets_slow.py

@@ -135,7 +135,7 @@ def test_c2h4n4_2frag (self):
             self.assertTrue (lsi.converged)
         # test
         de = 1000 * (e_str - e_equil)
-        self.assertAlmostEqual (de, 191.185141573740, 1)
+        self.assertAlmostEqual (de, 191.06467851275966, 1)
 
     def test_kremer_cr2_model (self):
         xyz='''Cr    -1.320780000000   0.000050000000  -0.000070000000