Filter duplicate spaces in lassis

my_pyscf/lassi/excitations.py

@@ -578,6 +578,7 @@ def test_locmin (self, e0, ci, norb, nelec, h0e, h1e, h2e, warntag='Apparent loc
         return False
     def solve_e0 (self, h0e, h1e, h2e, norb, nelec, ket):
         # TODO: figure out how to modify this for p>1
+        log = lib.logger.new_logger (self, self.verbose)
         hket_p = self.undressed_contract_2e (self.absorb_h1e (h1e, h2e, norb, nelec, 0.5),
                                              ket, norb, nelec)
         e_p = np.dot (np.ravel (ket), np.ravel (hket_p)) + h0e
@@ -588,6 +589,8 @@ def solve_e0 (self, h0e, h1e, h2e, norb, nelec, ket):
         ham_pq = np.diag (e_pq)
         ham_pq[0,1:] = v_q
         ham_pq[1:,0] = v_q
+        log.debug2 ('v_q = {}'.format (v_q))
+        log.debug2 ('e_pq = {}'.format (e_pq))
         e0 = lowest_refovlp_eigval (ham_pq)
         return e0
     def kernel (self, h1e, h2e, norb, nelec, ecore=0, ci0=None, orbsym=None, **kwargs):
@@ -630,7 +633,7 @@ def kernel (self, h1e, h2e, norb, nelec, ecore=0, ci0=None, orbsym=None, **kwarg
                 converged = True
                 break
         self.test_locmin (e0, ci1, norb, nelec, ecore, h1e, h2e)
-        self.converged = (converged and self.converged)
+        self.converged = (converged and np.all (self.converged))
         #print (lib.fp (ci1), self.denom_q)#np.stack ([ci1[0].ravel (), ci1[1].ravel ()], axis=-1))
         return e, ci1
     # I don't feel like futzing around with MRO

my_pyscf/lassi/lassis.py

@@ -189,7 +189,7 @@ def cisolve (sm):
             log.info ("LASSIS fragment %d spin down (%de,%do;2S+1=%d)",
                       ifrag, nelec, norb, smult-2)
             smults1_i.extend ([smult-2,]*(smult-2))
-            spins1_i.extend (list (range (smult-1, -(smult-1)-1, -2)))
+            spins1_i.extend (list (range (smult-3, -(smult-3)-1, -2)))
             ci1_i.extend (cisolve (smult-2))
         min_npair = max (0, nelec-norb)
         max_smult = (nelec - 2*min_npair) + 1
@@ -233,6 +233,9 @@ def _spin_halfexcitation_products (spaces, spin_halfexcs, nroots_ref=1, frozen_f
     # Filter by smult orthogonality
     spaces = [space for space in spaces 
               if (not (all (space.is_orthogonal_by_smult (spaces_ref))))]
+    seen = set ()
+    # Filter duplicates!
+    spaces = [space for space in spaces if not ((space in seen) or seen.add (space))]
     return spaces
 
 def spin_halfexcitation_products (las2, spin_halfexcs, nroots_ref=1):