Renamed psi_generators in psi_det_generators

src/CAS_SD_selected/cas_sd.irp.f

@@ -62,17 +62,17 @@ program full_ci
   print *,  'CAS determinants'
   do i=1,N_det_generators
     do k=i,N_det_generators
-      call get_excitation_degree(psi_generators(1,1,k),psi_det(1,1,i),degree,N_int)
+      call get_excitation_degree(psi_det_generators(1,1,k),psi_det_generators(1,1,i),degree,N_int)
       exc_max = max(exc_max,degree)
     enddo
-    call debug_det(psi_generators(1,1,i),N_int)
+    call debug_det(psi_det_generators(1,1,i),N_int)
     print *,  ''
   enddo
   print *,  'Max excitation degree in the CAS :', exc_max
   do i=1,N_det
     in_cas = .False.
     do k=1,N_det_generators
-      call get_excitation_degree(psi_generators(1,1,k),psi_det(1,1,i),degree,N_int)
+      call get_excitation_degree(psi_det_generators(1,1,k),psi_det(1,1,i),degree,N_int)
       if (degree == 0) then
         in_cas = .True.
         exit

src/Dets/H_apply_template.f

@@ -421,32 +421,32 @@ subroutine $subroutine($params_main)
       do k=1,N_int
         mask(k,ispin,s_hole) =                                      &
             iand(generators_bitmask(k,ispin,s_hole,i_bitmask_gen),  &
-            psi_generators(k,ispin,i_generator) )
+            psi_det_generators(k,ispin,i_generator) )
         mask(k,ispin,s_part) =                                      &
             iand(generators_bitmask(k,ispin,s_part,i_bitmask_gen),  &
-            not(psi_generators(k,ispin,i_generator)) )
+            not(psi_det_generators(k,ispin,i_generator)) )
         mask(k,ispin,d_hole1) =                                      &
             iand(generators_bitmask(k,ispin,d_hole1,i_bitmask_gen),  &
-            psi_generators(k,ispin,i_generator) )
+            psi_det_generators(k,ispin,i_generator) )
         mask(k,ispin,d_part1) =                                      &
             iand(generators_bitmask(k,ispin,d_part1,i_bitmask_gen),  &
-            not(psi_generators(k,ispin,i_generator)) )
+            not(psi_det_generators(k,ispin,i_generator)) )
         mask(k,ispin,d_hole2) =                                      &
             iand(generators_bitmask(k,ispin,d_hole2,i_bitmask_gen),  &
-            psi_generators(k,ispin,i_generator) )
+            psi_det_generators(k,ispin,i_generator) )
         mask(k,ispin,d_part2) =                                      &
             iand(generators_bitmask(k,ispin,d_part2,i_bitmask_gen),  &
-            not(psi_generators(k,ispin,i_generator)) )
+            not(psi_det_generators(k,ispin,i_generator)) )
       enddo
     enddo
     if($do_double_excitations)then
-     call $subroutine_diexc(psi_generators(1,1,i_generator),          &
+     call $subroutine_diexc(psi_det_generators(1,1,i_generator),      &
          mask(1,1,d_hole1), mask(1,1,d_part1),                        &
          mask(1,1,d_hole2), mask(1,1,d_part2),                        &
          i_generator, 0 $params_post)
     endif
     if($do_mono_excitations)then
-     call $subroutine_monoexc(psi_generators(1,1,i_generator),        &
+     call $subroutine_monoexc(psi_det_generators(1,1,i_generator),    &
          mask(1,1,s_hole ), mask(1,1,s_part ),                        &
          i_generator, 0 $params_post)
     endif
@@ -481,33 +481,33 @@ subroutine $subroutine($params_main)
       do k=1,N_int
         mask(k,ispin,s_hole) =                                      &
             iand(generators_bitmask(k,ispin,s_hole,i_bitmask_gen),  &
-            psi_generators(k,ispin,i_generator) )
+            psi_det_generators(k,ispin,i_generator) )
         mask(k,ispin,s_part) =                                      &
             iand(generators_bitmask(k,ispin,s_part,i_bitmask_gen),  &
-            not(psi_generators(k,ispin,i_generator)) )
+            not(psi_det_generators(k,ispin,i_generator)) )
         mask(k,ispin,d_hole1) =                                      &
             iand(generators_bitmask(k,ispin,d_hole1,i_bitmask_gen),  &
-            psi_generators(k,ispin,i_generator) )
+            psi_det_generators(k,ispin,i_generator) )
         mask(k,ispin,d_part1) =                                      &
             iand(generators_bitmask(k,ispin,d_part1,i_bitmask_gen),  &
-            not(psi_generators(k,ispin,i_generator)) )
+            not(psi_det_generators(k,ispin,i_generator)) )
         mask(k,ispin,d_hole2) =                                      &
             iand(generators_bitmask(k,ispin,d_hole2,i_bitmask_gen),  &
-            psi_generators(k,ispin,i_generator) )
+            psi_det_generators(k,ispin,i_generator) )
         mask(k,ispin,d_part2) =                                      &
             iand(generators_bitmask(k,ispin,d_part2,i_bitmask_gen),  &
-            not (psi_generators(k,ispin,i_generator)) )
+            not (psi_det_generators(k,ispin,i_generator)) )
       enddo
     enddo
 
     if($do_double_excitations)then
-    call $subroutine_diexc(psi_generators(1,1,i_generator),          &
+      call $subroutine_diexc(psi_det_generators(1,1,i_generator),    &
         mask(1,1,d_hole1), mask(1,1,d_part1),                        &
         mask(1,1,d_hole2), mask(1,1,d_part2),                        &
         i_generator, iproc $params_post)
     endif
     if($do_mono_excitations)then
-    call $subroutine_monoexc(psi_generators(1,1,i_generator),        &
+      call $subroutine_monoexc(psi_det_generators(1,1,i_generator),  &
         mask(1,1,s_hole ), mask(1,1,s_part ),                        &
         i_generator, iproc $params_post)
     endif

src/Generators_CAS/generators.irp.f

@@ -31,7 +31,7 @@ BEGIN_PROVIDER [ integer, N_det_generators ]
   call write_int(output_dets,N_det_generators,'Number of generators')
 END_PROVIDER
 
-BEGIN_PROVIDER [ integer(bit_kind), psi_generators, (N_int,2,psi_det_size) ]
+BEGIN_PROVIDER [ integer(bit_kind), psi_det_generators, (N_int,2,psi_det_size) ]
   implicit none
   BEGIN_DOC
   ! For Single reference wave functions, the generator is the
@@ -57,10 +57,10 @@ BEGIN_PROVIDER [ integer(bit_kind), psi_generators, (N_int,2,psi_det_size) ]
     if (good) then
       m = m+1
       do k=1,N_int
-        psi_generators(k,1,m) = psi_det(k,1,i)
+        psi_det_generators(k,1,m) = psi_det(k,1,i)
-        psi_generators(k,2,m) = psi_det(k,2,i)
+        psi_det_generators(k,2,m) = psi_det(k,2,i)
       enddo
-!     call debug_det(psi_generators(1,1,m),N_int)
+!     call debug_det(psi_det_generators(1,1,m),N_int)
     endif
   enddo
   

src/Generators_full/generators.irp.f

@@ -34,7 +34,7 @@ BEGIN_PROVIDER [ integer, N_det_generators ]
  call write_int(output_dets,N_det_generators,'Number of generators')
 END_PROVIDER
 
-BEGIN_PROVIDER [ integer(bit_kind), psi_generators, (N_int,2,psi_det_size) ]
+BEGIN_PROVIDER [ integer(bit_kind), psi_det_generators, (N_int,2,psi_det_size) ]
  implicit none
  BEGIN_DOC
  ! For Single reference wave functions, the generator is the
@@ -43,8 +43,8 @@ BEGIN_PROVIDER [ integer(bit_kind), psi_generators, (N_int,2,psi_det_size) ]
  integer                        :: i, k
  do i=1,N_det
    do k=1,N_int
-     psi_generators(k,1,i) = psi_det_sorted(k,1,i)
+     psi_det_generators(k,1,i) = psi_det_sorted(k,1,i)
-     psi_generators(k,2,i) = psi_det_sorted(k,2,i)
+     psi_det_generators(k,2,i) = psi_det_sorted(k,2,i)
    enddo
  enddo
 
@@ -58,7 +58,7 @@ BEGIN_PROVIDER [integer, degree_max_generators]
  integer :: i,degree
   degree_max_generators = 0
   do i = 1, N_det_generators
-   call get_excitation_degree(HF_bitmask,psi_generators(1,1,i),degree,N_int)
+   call get_excitation_degree(HF_bitmask,psi_det_generators(1,1,i),degree,N_int)
    if(degree .gt. degree_max_generators)then
     degree_max_generators = degree
    endif

src/Generators_restart/generators.irp.f

@@ -17,8 +17,8 @@ BEGIN_PROVIDER [ integer, N_det_generators ]
 END_PROVIDER
 
 
- BEGIN_PROVIDER [ integer(bit_kind), psi_generators, (N_int,2,N_det_generators) ]
+ BEGIN_PROVIDER [ integer(bit_kind), psi_det_generators, (N_int,2,N_det_generators) ]
-&BEGIN_PROVIDER [ double precision, psi_generators_coef, (N_det_generators,N_states)
+&BEGIN_PROVIDER [ double precision, psi_coef_generators, (N_det_generators,N_states) ]
  implicit none
  BEGIN_DOC
  ! read wf
@@ -29,11 +29,11 @@ END_PROVIDER
  if(ifirst == 0)then
   do i=1,N_det_generators
     do k=1,N_int
-      psi_generators(k,1,i) = psi_det(k,1,i)
+      psi_det_generators(k,1,i) = psi_det(k,1,i)
-      psi_generators(k,2,i) = psi_det(k,2,i)
+      psi_det_generators(k,2,i) = psi_det(k,2,i)
     enddo
    do k = 1, N_states
-    psi_generators_coef(i,k) = psi_coef(i,k)
+    psi_coef_generators(i,k) = psi_coef(i,k)
    enddo
   enddo
   ifirst = 1

src/MRCC/mrcc_dress.irp.f

@@ -20,7 +20,7 @@ subroutine mrcc_dress(delta_ij_sd_,Ndet_sd,i_generator,n_selected,det_buffer,Nin
 
   N_tq = 0
   do i=1,N_selected
-    c_ref = connected_to_ref(det_buffer(1,1,i),psi_generators,Nint, &
+    c_ref = connected_to_ref(det_buffer(1,1,i),psi_det_generators,Nint, &
        i_generator,N_det_generators)
 
     if (c_ref /= 0) then

src/Perturbation/perturbation_template.f

@@ -25,7 +25,7 @@ subroutine perturb_buffer_$PERT(i_generator,buffer,buffer_size,e_2_pert_buffer,c
   ASSERT (N_st > 0)
   do i = 1,buffer_size
 
-    c_ref = connected_to_ref(buffer(1,1,i),psi_generators,Nint,i_generator,N_det_generators)
+    c_ref = connected_to_ref(buffer(1,1,i),psi_det_generators,Nint,i_generator,N_det_generators)
 
     if (c_ref /= 0) then
       cycle
@@ -76,7 +76,7 @@ subroutine perturb_buffer_by_mono_$PERT(i_generator,buffer,buffer_size,e_2_pert_
   ASSERT (N_st > 0)
   do i = 1,buffer_size
 
-    c_ref = connected_to_ref_by_mono(buffer(1,1,i),psi_generators,Nint,i_generator,N_det)
+    c_ref = connected_to_ref_by_mono(buffer(1,1,i),psi_det_generators,Nint,i_generator,N_det)
 
     if (c_ref /= 0) then
       cycle

src/SingleRefMethod/generators.irp.f

@@ -9,19 +9,20 @@ BEGIN_PROVIDER [ integer, N_det_generators ]
  N_det_generators = 1
 END_PROVIDER
 
-BEGIN_PROVIDER [ integer(bit_kind), psi_generators, (N_int,2,psi_det_size) ]
+ BEGIN_PROVIDER [ integer(bit_kind), psi_det_generators, (N_int,2,psi_det_size) ]
+&BEGIN_PROVIDER [ integer(bit_kind), psi_coef_generators, (1,N_states) ]
  implicit none
  BEGIN_DOC
  ! For Single reference wave functions, the generator is the
  ! Hartree-Fock determinant
  END_DOC
- psi_generators = 0_bit_kind
+ psi_det_generators = 0_bit_kind
  integer :: i,j,k
  integer :: degree
 
  do i=1,N_int
-   psi_generators(i,1,1) = HF_bitmask(i,1)
+   psi_det_generators(i,1,1) = HF_bitmask(i,1)
-   psi_generators(i,2,1) = HF_bitmask(i,2)
+   psi_det_generators(i,2,1) = HF_bitmask(i,2)
  enddo
 
  do j=1,N_det
@@ -32,12 +33,8 @@ BEGIN_PROVIDER [ integer(bit_kind), psi_generators, (N_int,2,psi_det_size) ]
    endif
  end do
 
- do j=2,k
+ psi_det_generators(:,:,1) = psi_det(:,:,j)
-   psi_generators(:,:,j) = psi_det(:,:,j-1)
+ psi_coef_generators(1,:) = psi_coef_generators(j,:)
- enddo
- do j=k+1,N_det
-   psi_generators(:,:,j) = psi_det(:,:,j)
- enddo
 
 END_PROVIDER