Fixed previous commit

src/bitmask/core_inact_act_virt.irp.f

@@ -228,6 +228,8 @@ END_PROVIDER
        list_core_reverse(i) = n
      endif
    enddo
+   print *,  'Core MOs:'
+   print *,  list_core(1:n_core_orb)
    
 END_PROVIDER
  
@@ -249,6 +251,8 @@ END_PROVIDER
        list_inact_reverse(i) = n
      endif
    enddo
+   print *,  'Inactive MOs:'
+   print *,  list_inact(1:n_inact_orb)
    
 END_PROVIDER
  
@@ -270,6 +274,8 @@ END_PROVIDER
        list_virt_reverse(i) = n
      endif
    enddo
+   print *,  'Virtual MOs:'
+   print *,  list_virt(1:n_virt_orb)
    
 END_PROVIDER
  
@@ -291,6 +297,8 @@ END_PROVIDER
        list_del_reverse(i) = n
      endif
    enddo
+   print *,  'Deleted MOs:'
+   print *,  list_del(1:n_del_orb)
    
 END_PROVIDER
  
@@ -312,6 +320,8 @@ END_PROVIDER
        list_act_reverse(i) = n
      endif
    enddo
+   print *,  'Active MOs:'
+   print *,  list_act(1:n_act_orb)
    
 END_PROVIDER
  
@@ -330,6 +340,8 @@ END_PROVIDER
    do i = 1, n_core_inact_orb
      list_core_inact_reverse(list_core_inact(i)) = i
    enddo
+   print *,  'Core and Inactive MOs:'
+   print *,  list_core_inact(1:n_core_inact_orb)
 END_PROVIDER
  
  
@@ -346,6 +358,8 @@ END_PROVIDER
    do i = 1, n_core_inact_act_orb
      list_core_inact_act_reverse(list_core_inact_act(i)) = i
    enddo
+   print *,  'Core, Inactive and Active MOs:'
+   print *,  list_core_inact_act(1:n_core_inact_act_orb)
 END_PROVIDER
  
  
@@ -362,5 +376,7 @@ END_PROVIDER
    do i = 1, n_inact_act_orb
      list_inact_act_reverse(list_inact_act(i)) = i
    enddo
+   print *,  'Inactive and Active MOs:'
+   print *,  list_inact_act(1:n_inact_act_orb)
 END_PROVIDER
  

src/casscf/bielec.irp.f

@@ -10,9 +10,9 @@ BEGIN_PROVIDER [real*8, bielec_PQxx, (mo_num, mo_num,n_core_inact_orb+n_act_orb,
   bielec_PQxx = 0.d0
   
   do i=1,n_core_inact_orb
-    ii=list_core(i)
+    ii=list_core_inact(i)
     do j=i,n_core_inact_orb
-      jj=list_core(j)
+      jj=list_core_inact(j)
       call get_mo_two_e_integrals_i1j1(ii,jj,mo_num,bielec_PQxx(1,1,i,j),mo_integrals_map)
       bielec_PQxx(:,:,j,i)=bielec_PQxx(:,:,i,j)
     end do
@@ -56,9 +56,9 @@ BEGIN_PROVIDER [real*8, bielec_PxxQ, (mo_num,n_core_inact_orb+n_act_orb,n_core_i
   bielec_PxxQ = 0.d0
   
   do i=1,n_core_inact_orb
-    ii=list_core(i)
+    ii=list_core_inact(i)
     do j=i,n_core_inact_orb
-      jj=list_core(j)
+      jj=list_core_inact(j)
       call get_mo_two_e_integrals_ij  (ii,jj,mo_num,integrals_array,mo_integrals_map)
       do p=1,mo_num
         do q=1,mo_num

src/selectors_full/selectors.irp.f

@@ -38,35 +38,18 @@ END_PROVIDER
   END_DOC
   integer                        :: i,k
 
-!  if (threshold_selectors == 1.d0) then
-!
-!    do i=1,N_det_selectors
-!      do k=1,N_int
-!        psi_selectors(k,1,i) = psi_det(k,1,i)
-!        psi_selectors(k,2,i) = psi_det(k,2,i)
-!      enddo
-!    enddo
-!    do k=1,N_states
-!      do i=1,N_det_selectors
-!        psi_selectors_coef(i,k) = psi_coef(i,k)
-!      enddo
-!    enddo
-!
-!  else
-
+  do i=1,N_det_selectors
+    do k=1,N_int
+      psi_selectors(k,1,i) = psi_det_sorted(k,1,i)
+      psi_selectors(k,2,i) = psi_det_sorted(k,2,i)
+    enddo
+  enddo
+  do k=1,N_states
     do i=1,N_det_selectors
-      do k=1,N_int
-        psi_selectors(k,1,i) = psi_det_sorted(k,1,i)
-        psi_selectors(k,2,i) = psi_det_sorted(k,2,i)
-      enddo
-    enddo
-    do k=1,N_states
-      do i=1,N_det_selectors
-        psi_selectors_coef(i,k) = psi_coef_sorted(i,k)
-      enddo
+      psi_selectors_coef(i,k) = psi_coef_sorted(i,k)
     enddo
+  enddo
 
-!  endif
 END_PROVIDER