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/casscf/bielec_natorb.irp.f

@@ -1,4 +1,4 @@
- BEGIN_PROVIDER [real*8, bielec_PQxx_no, (mo_num, mo_num,n_core_orb+n_act_orb,n_core_orb+n_act_orb)]
+ BEGIN_PROVIDER [real*8, bielec_PQxx_no, (mo_num, mo_num,n_core_inact_orb+n_act_orb,n_core_inact_orb+n_act_orb)]
   BEGIN_DOC
   ! integral (pq|xx) in the basis of natural MOs
   ! indices are unshifted orbital numbers
@@ -10,8 +10,8 @@
   bielec_PQxx_no(:,:,:,:) = bielec_PQxx(:,:,:,:)
 
   do j=1,mo_num
-    do k=1,n_core_orb+n_act_orb
+    do k=1,n_core_inact_orb+n_act_orb
-      do l=1,n_core_orb+n_act_orb
+      do l=1,n_core_inact_orb+n_act_orb
         do p=1,n_act_orb
           d(p)=0.D0
         end do
@@ -29,8 +29,8 @@
   end do
   ! 2nd quarter
   do j=1,mo_num
-    do k=1,n_core_orb+n_act_orb
+    do k=1,n_core_inact_orb+n_act_orb
-      do l=1,n_core_orb+n_act_orb
+      do l=1,n_core_inact_orb+n_act_orb
         do p=1,n_act_orb
           d(p)=0.D0
         end do
@@ -49,18 +49,18 @@
   ! 3rd quarter
   do j=1,mo_num
     do k=1,mo_num
-      do l=1,n_core_orb+n_act_orb
+      do l=1,n_core_inact_orb+n_act_orb
         do p=1,n_act_orb
           d(p)=0.D0
         end do
         do p=1,n_act_orb
           pp=n_act_orb-p+1
           do q=1,n_act_orb
-            d(pp)+=bielec_PQxx_no(j,k,n_core_orb+q,l)*natorbsCI(q,p)
+            d(pp)+=bielec_PQxx_no(j,k,n_core_inact_orb+q,l)*natorbsCI(q,p)
           end do
         end do
         do p=1,n_act_orb
-          bielec_PQxx_no(j,k,n_core_orb+p,l)=d(p)
+          bielec_PQxx_no(j,k,n_core_inact_orb+p,l)=d(p)
         end do
       end do
     end do
@@ -68,18 +68,18 @@
   ! 4th quarter
   do j=1,mo_num
     do k=1,mo_num
-      do l=1,n_core_orb+n_act_orb
+      do l=1,n_core_inact_orb+n_act_orb
         do p=1,n_act_orb
           d(p)=0.D0
         end do
         do p=1,n_act_orb
           pp=n_act_orb-p+1
           do q=1,n_act_orb
-            d(pp)+=bielec_PQxx_no(j,k,l,n_core_orb+q)*natorbsCI(q,p)
+            d(pp)+=bielec_PQxx_no(j,k,l,n_core_inact_orb+q)*natorbsCI(q,p)
           end do
         end do
         do p=1,n_act_orb
-          bielec_PQxx_no(j,k,l,n_core_orb+p)=d(p)
+          bielec_PQxx_no(j,k,l,n_core_inact_orb+p)=d(p)
         end do
       end do
     end do
@@ -89,7 +89,7 @@ END_PROVIDER
 
 
 
-BEGIN_PROVIDER [real*8, bielec_PxxQ_no, (mo_num,n_core_orb+n_act_orb,n_core_orb+n_act_orb, mo_num)]
+BEGIN_PROVIDER [real*8, bielec_PxxQ_no, (mo_num,n_core_inact_orb+n_act_orb,n_core_inact_orb+n_act_orb, mo_num)]
   BEGIN_DOC
   ! integral (px|xq) in the basis of natural MOs
   ! indices are unshifted orbital numbers
@@ -101,8 +101,8 @@ BEGIN_PROVIDER [real*8, bielec_PxxQ_no, (mo_num,n_core_orb+n_act_orb,n_core_orb+
   bielec_PxxQ_no(:,:,:,:) = bielec_PxxQ(:,:,:,:)
 
   do j=1,mo_num
-    do k=1,n_core_orb+n_act_orb
+    do k=1,n_core_inact_orb+n_act_orb
-      do l=1,n_core_orb+n_act_orb
+      do l=1,n_core_inact_orb+n_act_orb
         do p=1,n_act_orb
           d(p)=0.D0             
         end do
@@ -120,8 +120,8 @@ BEGIN_PROVIDER [real*8, bielec_PxxQ_no, (mo_num,n_core_orb+n_act_orb,n_core_orb+
   end do
   ! 2nd quarter
   do j=1,mo_num
-    do k=1,n_core_orb+n_act_orb
+    do k=1,n_core_inact_orb+n_act_orb
-      do l=1,n_core_orb+n_act_orb
+      do l=1,n_core_inact_orb+n_act_orb
         do p=1,n_act_orb
           d(p)=0.D0
         end do
@@ -140,18 +140,18 @@ BEGIN_PROVIDER [real*8, bielec_PxxQ_no, (mo_num,n_core_orb+n_act_orb,n_core_orb+
   ! 3rd quarter
   do j=1,mo_num
     do k=1,mo_num
-      do l=1,n_core_orb+n_act_orb
+      do l=1,n_core_inact_orb+n_act_orb
         do p=1,n_act_orb
           d(p)=0.D0
         end do
         do p=1,n_act_orb
           pp=n_act_orb-p+1
           do q=1,n_act_orb
-            d(pp)+=bielec_PxxQ_no(j,n_core_orb+q,l,k)*natorbsCI(q,p)
+            d(pp)+=bielec_PxxQ_no(j,n_core_inact_orb+q,l,k)*natorbsCI(q,p)
           end do
         end do
         do p=1,n_act_orb
-          bielec_PxxQ_no(j,n_core_orb+p,l,k)=d(p)
+          bielec_PxxQ_no(j,n_core_inact_orb+p,l,k)=d(p)
         end do
       end do
     end do
@@ -159,18 +159,18 @@ BEGIN_PROVIDER [real*8, bielec_PxxQ_no, (mo_num,n_core_orb+n_act_orb,n_core_orb+
   ! 4th quarter
   do j=1,mo_num
     do k=1,mo_num
-      do l=1,n_core_orb+n_act_orb
+      do l=1,n_core_inact_orb+n_act_orb
         do p=1,n_act_orb
           d(p)=0.D0
         end do
         do p=1,n_act_orb
           pp=n_act_orb-p+1
           do q=1,n_act_orb
-            d(pp)+=bielec_PxxQ_no(j,l,n_core_orb+q,k)*natorbsCI(q,p)
+            d(pp)+=bielec_PxxQ_no(j,l,n_core_inact_orb+q,k)*natorbsCI(q,p)
           end do
         end do
         do p=1,n_act_orb
-          bielec_PxxQ_no(j,l,n_core_orb+p,k)=d(p)
+          bielec_PxxQ_no(j,l,n_core_inact_orb+p,k)=d(p)
         end do
       end do
     end do

src/casscf/gradient.irp.f

@@ -5,7 +5,7 @@ BEGIN_PROVIDER [ integer, nMonoEx ]
   ! Number of single excitations
   END_DOC
   implicit none
-  nMonoEx=n_core_orb*n_act_orb+n_core_orb*n_virt_orb+n_act_orb*n_virt_orb
+  nMonoEx=n_core_inact_orb*n_act_orb+n_core_inact_orb*n_virt_orb+n_act_orb*n_virt_orb
 END_PROVIDER
 
  BEGIN_PROVIDER [integer, excit, (2,nMonoEx)]
@@ -17,8 +17,8 @@ END_PROVIDER
   implicit none
   integer                        :: i,t,a,ii,tt,aa,indx
   indx=0
-  do ii=1,n_core_orb
+  do ii=1,n_core_inact_orb
-    i=list_core(ii)
+    i=list_core_inact(ii)
     do tt=1,n_act_orb
       t=list_act(tt)
       indx+=1
@@ -28,8 +28,8 @@ END_PROVIDER
     end do
   end do
   
-  do ii=1,n_core_orb
+  do ii=1,n_core_inact_orb
-    i=list_core(ii)
+    i=list_core_inact(ii)
     do aa=1,n_virt_orb
       a=list_virt(aa)
       indx+=1
@@ -145,14 +145,14 @@ BEGIN_PROVIDER [real*8, gradvec2, (nMonoEx)]
   real*8                         :: norm_grad
   
   indx=0
-  do i=1,n_core_orb
+  do i=1,n_core_inact_orb
     do t=1,n_act_orb
       indx+=1
       gradvec2(indx)=gradvec_it(i,t)
     end do
   end do
   
-  do i=1,n_core_orb
+  do i=1,n_core_inact_orb
     do a=1,n_virt_orb
       indx+=1
       gradvec2(indx)=gradvec_ia(i,a)
@@ -181,7 +181,7 @@ END_PROVIDER
 
 real*8 function gradvec_it(i,t)
   BEGIN_DOC
-  ! the orbital gradient core -> active
+  ! the orbital gradient core/inactive -> active
   ! we assume natural orbitals
   END_DOC
   implicit none
@@ -190,16 +190,16 @@ real*8 function gradvec_it(i,t)
   integer                        :: ii,tt,v,vv,x,y
   integer                        :: x3,y3
   
-  ii=list_core(i)
+  ii=list_core_inact(i)
   tt=list_act(t)
   gradvec_it=2.D0*(Fipq(tt,ii)+Fapq(tt,ii))
   gradvec_it-=occnum(tt)*Fipq(ii,tt)
   do v=1,n_act_orb
     vv=list_act(v)
     do x=1,n_act_orb
-      x3=x+n_core_orb
+      x3=x+n_core_inact_orb
       do y=1,n_act_orb
-        y3=y+n_core_orb
+        y3=y+n_core_inact_orb
         gradvec_it-=2.D0*P0tuvx_no(t,v,x,y)*bielec_PQxx_no(ii,vv,x3,y3)
       end do
     end do
@@ -209,12 +209,12 @@ end function gradvec_it
 
 real*8 function gradvec_ia(i,a)
   BEGIN_DOC
-  ! the orbital gradient core -> virtual
+  ! the orbital gradient core/inactive -> virtual
   END_DOC
   implicit none
   integer                        :: i,a,ii,aa
   
-  ii=list_core(i)
+  ii=list_core_inact(i)
   aa=list_virt(a)
   gradvec_ia=2.D0*(Fipq(aa,ii)+Fapq(aa,ii))
   gradvec_ia*=2.D0

src/casscf/hessian.irp.f

@@ -204,10 +204,10 @@ BEGIN_PROVIDER [real*8, hessmat2, (nMonoEx,nMonoEx)]
   endif
   
   indx=1
-  do i=1,n_core_orb
+  do i=1,n_core_inact_orb
     do t=1,n_act_orb
       jndx=indx
-      do j=i,n_core_orb
+      do j=i,n_core_inact_orb
         if (i.eq.j) then
           ustart=t
         else
@@ -219,7 +219,7 @@ BEGIN_PROVIDER [real*8, hessmat2, (nMonoEx,nMonoEx)]
           jndx+=1
         end do
       end do
-      do j=1,n_core_orb
+      do j=1,n_core_inact_orb
         do a=1,n_virt_orb
           hessmat2(indx,jndx)=hessmat_itja(i,t,j,a)
           hessmat2(jndx,indx)=hessmat2(indx,jndx)
@@ -237,10 +237,10 @@ BEGIN_PROVIDER [real*8, hessmat2, (nMonoEx,nMonoEx)]
     end do
   end do
   
-  do i=1,n_core_orb
+  do i=1,n_core_inact_orb
     do a=1,n_virt_orb
       jndx=indx
-      do j=i,n_core_orb
+      do j=i,n_core_inact_orb
         if (i.eq.j) then
           bstart=a
         else
@@ -286,7 +286,7 @@ END_PROVIDER
 
 real*8 function hessmat_itju(i,t,j,u)
   BEGIN_DOC
-  ! the orbital hessian for core->act,core->act
+  ! the orbital hessian for core/inactive -> active, core/inactive -> active
   ! i, t, j, u are list indices, the corresponding orbitals are ii,tt,jj,uu
   !
   ! we assume natural orbitals
@@ -295,7 +295,7 @@ real*8 function hessmat_itju(i,t,j,u)
   integer                        :: i,t,j,u,ii,tt,uu,v,vv,x,xx,y,jj
   real*8                         :: term,t2
   
-  ii=list_core(i)
+  ii=list_core_inact(i)
   tt=list_act(t)
   if (i.eq.j) then
     if (t.eq.u) then
@@ -343,7 +343,7 @@ real*8 function hessmat_itju(i,t,j,u)
     end if
   else
     ! it/ju
-    jj=list_core(j)
+    jj=list_core_inact(j)
     uu=list_act(u)
     if (t.eq.u) then
       term=occnum(tt)*Fipq(ii,jj)
@@ -374,16 +374,16 @@ end function hessmat_itju
 
 real*8 function hessmat_itja(i,t,j,a)
   BEGIN_DOC
-  ! the orbital hessian for core->act,core->virt
+  ! the orbital hessian for core/inactive -> active, core/inactive -> virtual
   END_DOC
   implicit none
   integer                        :: i,t,j,a,ii,tt,jj,aa,v,vv,x,y
   real*8                         :: term
   
   ! it/ja
-  ii=list_core(i)
+  ii=list_core_inact(i)
   tt=list_act(t)
-  jj=list_core(j)
+  jj=list_core_inact(j)
   aa=list_virt(a)
   term=2.D0*(4.D0*bielec_pxxq_no(aa,j,i,tt)                             &
       -bielec_pqxx_no(aa,tt,i,j) -bielec_pxxq_no(aa,i,j,tt))
@@ -407,17 +407,17 @@ end function hessmat_itja
 
 real*8 function hessmat_itua(i,t,u,a)
   BEGIN_DOC
-  ! the orbital hessian for core->act,act->virt
+  ! the orbital hessian for core/inactive -> active, active -> virtual
   END_DOC
   implicit none
   integer                        :: i,t,u,a,ii,tt,uu,aa,v,vv,x,xx,u3,t3,v3
   real*8                         :: term
   
-  ii=list_core(i)
+  ii=list_core_inact(i)
   tt=list_act(t)
-  t3=t+n_core_orb
+  t3=t+n_core_inact_orb
   uu=list_act(u)
-  u3=u+n_core_orb
+  u3=u+n_core_inact_orb
   aa=list_virt(a)
   if (t.eq.u) then
     term=-occnum(tt)*Fipq(aa,ii)
@@ -428,11 +428,11 @@ real*8 function hessmat_itua(i,t,u,a)
       +bielec_pxxq_no(aa,t3,u3,ii))
   do v=1,n_act_orb
     vv=list_act(v)
-    v3=v+n_core_orb
+    v3=v+n_core_inact_orb
     do x=1,n_act_orb
       integer                        :: x3
       xx=list_act(x)
-      x3=x+n_core_orb
+      x3=x+n_core_inact_orb
       term-=2.D0*(P0tuvx_no(t,u,v,x)*bielec_pqxx_no(aa,ii,v3,x3)        &
           +(P0tuvx_no(t,v,u,x)+P0tuvx_no(t,v,x,u))                   &
           *bielec_pqxx_no(aa,xx,v3,i))
@@ -448,13 +448,13 @@ end function hessmat_itua
 
 real*8 function hessmat_iajb(i,a,j,b)
   BEGIN_DOC
-  ! the orbital hessian for core->virt,core->virt
+  ! the orbital hessian for core/inactive -> virtual, core/inactive -> virtual
   END_DOC
   implicit none
   integer                        :: i,a,j,b,ii,aa,jj,bb
   real*8                         :: term
   
-  ii=list_core(i)
+  ii=list_core_inact(i)
   aa=list_virt(a)
   if (i.eq.j) then
     if (a.eq.b) then
@@ -469,7 +469,7 @@ real*8 function hessmat_iajb(i,a,j,b)
     end if
   else
     ! ia/jb
-    jj=list_core(j)
+    jj=list_core_inact(j)
     bb=list_virt(b)
     term=2.D0*(4.D0*bielec_pxxq_no(aa,i,j,bb)-bielec_pqxx_no(aa,bb,i,j)    &
         -bielec_pxxq_no(aa,j,i,bb))
@@ -484,17 +484,17 @@ end function hessmat_iajb
 
 real*8 function hessmat_iatb(i,a,t,b)
   BEGIN_DOC
-  ! the orbital hessian for core->virt,act->virt
+  ! the orbital hessian for core/inactive -> virtual, active -> virtual
   END_DOC
   implicit none
   integer                        :: i,a,t,b,ii,aa,tt,bb,v,vv,x,y,v3,t3
   real*8                         :: term
   
-  ii=list_core(i)
+  ii=list_core_inact(i)
   aa=list_virt(a)
   tt=list_act(t)
   bb=list_virt(b)
-  t3=t+n_core_orb
+  t3=t+n_core_inact_orb
   term=occnum(tt)*(4.D0*bielec_pxxq_no(aa,i,t3,bb)-bielec_pxxq_no(aa,t3,i,bb)&
       -bielec_pqxx_no(aa,bb,i,t3))
   if (a.eq.b) then
@@ -533,10 +533,10 @@ real*8 function hessmat_taub(t,a,u,b)
       t1-=occnum(tt)*Fipq(tt,tt)
       do v=1,n_act_orb
         vv=list_act(v)
-        v3=v+n_core_orb
+        v3=v+n_core_inact_orb
         do x=1,n_act_orb
           xx=list_act(x)
-          x3=x+n_core_orb
+          x3=x+n_core_inact_orb
           t2+=2.D0*(P0tuvx_no(t,t,v,x)*bielec_pqxx_no(aa,aa,v3,x3)      &
               +(P0tuvx_no(t,x,v,t)+P0tuvx_no(t,x,t,v))*              &
               bielec_pxxq_no(aa,x3,v3,aa))
@@ -552,10 +552,10 @@ real*8 function hessmat_taub(t,a,u,b)
       term=occnum(tt)*Fipq(aa,bb)
       do v=1,n_act_orb
         vv=list_act(v)
-        v3=v+n_core_orb
+        v3=v+n_core_inact_orb
         do x=1,n_act_orb
           xx=list_act(x)
-          x3=x+n_core_orb
+          x3=x+n_core_inact_orb
           term+=2.D0*(P0tuvx_no(t,t,v,x)*bielec_pqxx_no(aa,bb,v3,x3)    &
               +(P0tuvx_no(t,x,v,t)+P0tuvx_no(t,x,t,v))               &
               *bielec_pxxq_no(aa,x3,v3,bb))
@@ -569,10 +569,10 @@ real*8 function hessmat_taub(t,a,u,b)
     term=0.D0
     do v=1,n_act_orb
       vv=list_act(v)
-      v3=v+n_core_orb
+      v3=v+n_core_inact_orb
       do x=1,n_act_orb
         xx=list_act(x)
-        x3=x+n_core_orb
+        x3=x+n_core_inact_orb
         term+=2.D0*(P0tuvx_no(t,u,v,x)*bielec_pqxx_no(aa,bb,v3,x3)      &
             +(P0tuvx_no(t,x,v,u)+P0tuvx_no(t,x,u,v))                 &
             *bielec_pxxq_no(aa,x3,v3,bb))
@@ -606,14 +606,14 @@ BEGIN_PROVIDER [real*8, hessdiag, (nMonoEx)]
   real*8                         :: hessmat_itju,hessmat_iajb,hessmat_taub
   
   indx=0
-  do i=1,n_core_orb
+  do i=1,n_core_inact_orb
     do t=1,n_act_orb
       indx+=1
       hessdiag(indx)=hessmat_itju(i,t,i,t)
     end do
   end do
   
-  do i=1,n_core_orb
+  do i=1,n_core_inact_orb
     do a=1,n_virt_orb
       indx+=1
       hessdiag(indx)=hessmat_iajb(i,a,i,a)

src/casscf/mcscf_fock.irp.f

@@ -12,8 +12,8 @@ BEGIN_PROVIDER [real*8, Fipq, (mo_num,mo_num) ]
    end do
    
    ! the inactive Fock matrix
-   do k=1,n_core_orb
+   do k=1,n_core_inact_orb
-     kk=list_core(k)
+     kk=list_core_inact(k)
      do q=1,mo_num
        do p=1,mo_num
          Fipq(p,q)+=2.D0*bielec_pqxx_no(p,q,k,k) -bielec_pxxq_no(p,k,k,q)

src/casscf/natorb.irp.f

@@ -6,8 +6,8 @@
   
   integer :: i
   occnum=0.D0
-  do i=1,n_core_orb
+  do i=1,n_core_inact_orb
-    occnum(list_core(i))=2.D0
+    occnum(list_core_inact(i))=2.D0
   end do
   
   do i=1,n_act_orb

src/casscf/neworbs.irp.f

@@ -122,8 +122,8 @@ BEGIN_PROVIDER [real*8, Umat, (mo_num,mo_num) ]
   ! the orbital rotation matrix T
   Tmat(:,:)=0.D0
   indx=1
-  do i=1,n_core_orb
+  do i=1,n_core_inact_orb
-    ii=list_core(i)
+    ii=list_core_inact(i)
     do t=1,n_act_orb
       tt=list_act(t)
       indx+=1
@@ -131,8 +131,8 @@ BEGIN_PROVIDER [real*8, Umat, (mo_num,mo_num) ]
       Tmat(tt,ii)=-SXvector(indx)
     end do
   end do
-  do i=1,n_core_orb
+  do i=1,n_core_inact_orb
-    ii=list_core(i)
+    ii=list_core_inact(i)
     do a=1,n_virt_orb
       aa=list_virt(a)
       indx+=1

src/casscf/tot_en.irp.f

@@ -10,19 +10,19 @@
    real*8                         :: e_one_all,e_two_all
    e_one_all=0.D0
    e_two_all=0.D0
-   do i=1,n_core_orb
+   do i=1,n_core_inact_orb
-     ii=list_core(i)
+     ii=list_core_inact(i)
      e_one_all+=2.D0*mo_one_e_integrals(ii,ii)
-     do j=1,n_core_orb
+     do j=1,n_core_inact_orb
-       jj=list_core(j)
+       jj=list_core_inact(j)
        e_two_all+=2.D0*bielec_PQxx(ii,ii,j,j)-bielec_PQxx(ii,jj,j,i)
      end do
      do t=1,n_act_orb
        tt=list_act(t)
-       t3=t+n_core_orb
+       t3=t+n_core_inact_orb
        do u=1,n_act_orb
          uu=list_act(u)
-         u3=u+n_core_orb
+         u3=u+n_core_inact_orb
          e_two_all+=D0tu(t,u)*(2.D0*bielec_PQxx(tt,uu,i,i)           &
              -bielec_PQxx(tt,ii,i,u3))
        end do
@@ -34,9 +34,9 @@
        uu=list_act(u)
        e_one_all+=D0tu(t,u)*mo_one_e_integrals(tt,uu)
        do v=1,n_act_orb
-         v3=v+n_core_orb
+         v3=v+n_core_inact_orb
          do x=1,n_act_orb
-           x3=x+n_core_orb
+           x3=x+n_core_inact_orb
            e_two_all  +=P0tuvx(t,u,v,x)*bielec_PQxx(tt,uu,v3,x3)
          end do
        end do
@@ -44,12 +44,12 @@
    end do
    ecore    =nuclear_repulsion
    ecore_bis=nuclear_repulsion
-   do i=1,n_core_orb
+   do i=1,n_core_inact_orb
-     ii=list_core(i)
+     ii=list_core_inact(i)
      ecore    +=2.D0*mo_one_e_integrals(ii,ii)
      ecore_bis+=2.D0*mo_one_e_integrals(ii,ii)
-     do j=1,n_core_orb
+     do j=1,n_core_inact_orb
-       jj=list_core(j)
+       jj=list_core_inact(j)
        ecore    +=2.D0*bielec_PQxx(ii,ii,j,j)-bielec_PQxx(ii,jj,j,i)
        ecore_bis+=2.D0*bielec_PxxQ(ii,i,j,jj)-bielec_PxxQ(ii,j,j,ii)
      end do
@@ -61,14 +61,14 @@
    etwo_ter=0.D0
    do t=1,n_act_orb
      tt=list_act(t)
-     t3=t+n_core_orb
+     t3=t+n_core_inact_orb
      do u=1,n_act_orb
        uu=list_act(u)
-       u3=u+n_core_orb
+       u3=u+n_core_inact_orb
        eone    +=D0tu(t,u)*mo_one_e_integrals(tt,uu)
        eone_bis+=D0tu(t,u)*mo_one_e_integrals(tt,uu)
-       do i=1,n_core_orb
+       do i=1,n_core_inact_orb
-         ii=list_core(i)
+         ii=list_core_inact(i)
          eone    +=D0tu(t,u)*(2.D0*bielec_PQxx(tt,uu,i,i)            &
              -bielec_PQxx(tt,ii,i,u3))
          eone_bis+=D0tu(t,u)*(2.D0*bielec_PxxQ(tt,u3,i,ii)           &
@@ -76,10 +76,10 @@
        end do
        do v=1,n_act_orb
          vv=list_act(v)
-         v3=v+n_core_orb
+         v3=v+n_core_inact_orb
          do x=1,n_act_orb
            xx=list_act(x)
-           x3=x+n_core_orb
+           x3=x+n_core_inact_orb
            real*8                         :: h1,h2,h3
            h1=bielec_PQxx(tt,uu,v3,x3)
            h2=bielec_PxxQ(tt,u3,v3,xx)

src/selectors_full/selectors.irp.f

@@ -38,22 +38,6 @@ 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)
@@ -66,7 +50,6 @@ END_PROVIDER
     enddo
   enddo
 
-!  endif
 END_PROVIDER