Made constrCASSCF optional

my_dmet/fragments.py

@@ -346,7 +346,6 @@ def do_Schmidt_ofc_embedding (self, oneRDM_loc, all_frags):
         # Reorder impurity orbitals so that fragments are at the top, as much as possible
         proj = np.dot (loc2imp[self.frag_orb_list,:].conjugate ().T, loc2imp[self.frag_orb_list,:])
         evals, u_imp = matrix_eigen_control_options (proj, sort_vecs=-1, only_nonzero_vals=False)
-        assert (np.logical_and (np.allclose (evals[:self.norbs_frag], 1), np.allclose (evals[self.norbs_frag:], 0))), evals
         loc2imp = np.dot (loc2imp, u_imp)
         self.loc2emb = get_complete_basis (loc2imp)
 

my_dmet/main_object.py

@@ -34,7 +34,7 @@ class dmet:
 
     def __init__( self, theInts, fragments, isTranslationInvariant=False, SCmethod='BFGS', incl_bath_errvec=True, use_constrained_opt=False, 
                     doDET=False, doDET_NO=False, CC_E_TYPE='LAMBDA', minFunc='FOCK_INIT', wma_options=False, print_u=True,
-                    print_rdm=True, ofc_embedding=False, debug_energy=False, noselfconsistent=False):
+                    print_rdm=True, ofc_embedding=False, debug_energy=False, noselfconsistent=False, do_constrCASSCF=False):
 
         if isTranslationInvariant:
             raise RuntimeError ("The translational invariance option doesn't work!  It needs to be completely rebuilt!")
@@ -63,6 +63,7 @@ def __init__( self, theInts, fragments, isTranslationInvariant=False, SCmethod='
         self.ofc_embedding    = ofc_embedding
         self.debug_energy     = debug_energy
         self.noselfconsistent = noselfconsistent
+        self.do_constrCASSCF  = do_constrCASSCF
         if self.noselfconsistent:
             SCmethod = 'NONE'
         for frag in self.fragments:
@@ -520,7 +521,8 @@ def doselfconsistent_orbs (self, iters):
         else:
             self.mu_imp = optimize.newton( self.numeleccostfunction, self.mu_imp, tol=1e-6 )
             print ("   Chemical potential =", self.mu_imp)
-        self.doexact (self.mu_imp, frag_constrained_casscf=True)
+        if self.do_constrCASSCF:
+            self.doexact (self.mu_imp, frag_constrained_casscf=True)
 
         loc2wmas_new = np.concatenate ([frag.loc2amo for frag in self.fragments], axis=1)
         try:

my_drudge/PartActvHoleDrudge.py

@@ -262,8 +262,8 @@ def _subst_actv_vec_rdm (term: Term, rdm: IndexedBase, actv_range, op_parser, re
     actv_parsed = [p for r, p in zip (ranges, parsed) if r==actv_range]
     amp = term.amp
     if len (actv_parsed) > 0:
-        actv_cr_idxs = sum([list(p[2]) for p in actv_parsed if p[1]==CR], [])
-        actv_an_idxs = sum([list(p[2]) for p in reversed (actv_parsed) if p[1]==AN], [])
+        actv_cr_idxs = sum([[p[2][0]] for p in actv_parsed if p[1]==CR], [])
+        actv_an_idxs = sum([[p[2][0]] for p in reversed (actv_parsed) if p[1]==AN], [])
         actv_idxs = actv_cr_idxs + actv_an_idxs
         amp = amp * rdm[actv_idxs]
     return Term (term.sums, amp, inac_vecs)

my_pyscf/mcscf/mc1step_constrained.py

@@ -300,13 +300,13 @@ def uniq_var_indices (self):
         mask[ncas:ncasrot,:ncas] = True
         # Can I add others to get occ-vir rotation without spoiling it?
         # Yes I can, but this ~slows it down~ somehow! (At least it doesn't break it, but I'm not sure it's doing anything?)
-        idx_unocc1 = np.isclose (self._crocc, 0)
-        idx_occ1 = ~idx_unocc1
-        idx_occ2, idx_unocc2 = np.copy (idx_occ1), np.copy (idx_unocc1)
-        idx_occ1[ncasrot:] = idx_unocc1[ncasrot:] = False
-        idx_occ2[:ncasrot] = idx_unocc2[:ncasrot] = False
-        mask[np.ix_(idx_occ1,idx_unocc1)] = True
-        mask[np.ix_(idx_occ2,idx_unocc2)] = True
+        #idx_unocc1 = np.isclose (self._crocc, 0)
+        #idx_occ1 = ~idx_unocc1
+        #idx_occ2, idx_unocc2 = np.copy (idx_occ1), np.copy (idx_unocc1)
+        #idx_occ1[ncasrot:] = idx_unocc1[ncasrot:] = False
+        #idx_occ2[:ncasrot] = idx_unocc2[:ncasrot] = False
+        #mask[np.ix_(idx_occ1,idx_unocc1)] = True
+        #mask[np.ix_(idx_occ2,idx_unocc2)] = True
         return mask
 
     def pack_uniq_var (self, rot):