lassis impure solvers as ref solvers for exc

Necessary for spin-excitation as charge-hop ref

my_pyscf/lassi/lassis.py

@@ -56,11 +56,7 @@ def single_excitations_ci (lsi, las2, las1, nmax_charge=1, sa_heff=True, deactiv
     mol = lsi.mol
     nfrags = lsi.nfrags
     e_roots = np.append (las1.e_states, np.zeros (las2.nroots-las1.nroots))
-    #psrefs = []
     ci = [[ci_ij for ci_ij in ci_i] for ci_i in las2.ci]
-    #for j in range (las1.nroots):
-    #    solvers = [b.fcisolvers[j] for b in las1.fciboxes]
-    #    psrefs.append (ProductStateFCISolver (solvers, stdout=mol.stdout, verbose=mol.verbose))
     spaces = [SingleLASRootspace (las2, m, s, c, las2.weights[ix], ci=[c[ix] for c in ci])
               for ix, (c, m, s, w) in enumerate (zip (*get_space_info (las2)))]
     ncsf = las2.get_ugg ().ncsf_sub
@@ -87,8 +83,6 @@ def single_excitations_ci (lsi, las2, las1, nmax_charge=1, sa_heff=True, deactiv
                       dest_frag, dest_ds)
             excfrags[spaces[i].excited_fragments (spaces[j])] = True
             psref.append (spaces[j])
-            #for k in range (nfrags):
-            #    ciref[k].append (las1.ci[k][j])
         #psref = _spin_halfexcitation_products (psref, spin_halfexcs, nroots_ref=len(psref),
         #                                       frozen_frags=(~excfrags))
         ciref = [[] for j in range (nfrags)]

my_pyscf/lassi/states.py

@@ -9,7 +9,7 @@
 from mrh.my_pyscf.fci.spin_op import contract_sdown, contract_sup
 from mrh.my_pyscf.fci.csfstring import CSFTransformer
 from mrh.my_pyscf.fci.csfstring import ImpossibleSpinError
-from mrh.my_pyscf.mcscf.productstate import ProductStateFCISolver
+from mrh.my_pyscf.mcscf.productstate import ImpureProductStateFCISolver
 import itertools
 
 class SingleLASRootspace (object):
@@ -228,12 +228,17 @@ def excited_fragments (self, other):
         idx_same = (dneleca==0) & (dnelecb==0) & (dsmults==0)
         return ~idx_same
 
+    def get_lroots (self):
+        if not self.has_ci (): return None
+        lroots = []
+        for c, n in zip (self.ci, self.get_ndet ()):
+            c = np.asarray (c).reshape (-1, n[0], n[1])
+            lroots.append (c.shape[0])
+        return lroots
+
+
     def table_printlog (self, lroots=None):
-        if lroots is None and self.has_ci ():
-            lroots = []
-            for c, n in zip (self.ci, self.get_ndet ()):
-                c = np.asarray (c).reshape (-1, n[0], n[1])
-                lroots.append (c.shape[0])
+        if lroots is None: lroots = self.get_lroots ()
         log = logger.new_logger (self, self.verbose)
         fmt_str = " {:4s}  {:>11s}  {:>4s}  {:>3s}"
         header = fmt_str.format ("Frag", "Nelec,Norb", "2S+1", "Ir")
@@ -287,9 +292,19 @@ def get_fcisolvers (self):
             fcisolvers.append (solver)
         return fcisolvers
 
-    def get_product_state_solver (self):
+    def get_product_state_solver (self, lroots=None, lweights='gs'):
         fcisolvers = self.get_fcisolvers ()
-        return ProductStateFCISolver (fcisolvers, stdout=self.stdout, verbose=self.verbose)
+        if lroots is None: lroots = self.get_lroots ()
+        lw = [np.zeros (l) for l in lroots]
+        if 'gs' in lweights.lower ():
+            for l in lw: l[0] = 1.0
+        elif 'sa' in lweights.lower ():
+            for l in lw: l[:] = 1.0/len (l)
+        else:
+            raise RuntimeError ('valid lweights are "gs" and "sa"')
+        lweights=lw
+        return ImpureProductStateFCISolver (fcisolvers, stdout=self.stdout, lweights=lweights, 
+                                            verbose=self.verbose)
 
 
 def all_single_excitations (las, verbose=None):