Merge branch 'alpha_factory' of git://github.com/garniron/quantum_package into garniron-alpha_factory

plugins/Generators_CAS/generators.irp.f

@@ -22,6 +22,9 @@ END_PROVIDER
 
  BEGIN_PROVIDER [ integer(bit_kind), psi_det_generators, (N_int,2,psi_det_size) ]
 &BEGIN_PROVIDER [ double precision, psi_coef_generators, (psi_det_size,N_states) ]
+&BEGIN_PROVIDER [ integer(bit_kind), psi_det_sorted_gen, (N_int,2,psi_det_size) ]
+&BEGIN_PROVIDER [ double precision, psi_coef_sorted_gen, (psi_det_size,N_states) ]
+&BEGIN_PROVIDER [ integer, psi_det_sorted_gen_order, (psi_det_size) ]
   implicit none
   BEGIN_DOC
   ! For Single reference wave functions, the generator is the
@@ -30,19 +33,36 @@ END_PROVIDER
   integer                        :: i, k, l, m
   logical                        :: good
   integer, external :: number_of_holes,number_of_particles
+  integer, allocatable :: nongen(:)
+  integer :: inongen
+  inongen = 0
+
+  allocate(nongen(N_det))
+
   m=0
   do i=1,N_det
     good = ( number_of_holes(psi_det_sorted(1,1,i)) ==0).and.(number_of_particles(psi_det_sorted(1,1,i))==0 )
     if (good) then
       m = m+1
+      psi_det_sorted_gen_order(i) = m
       do k=1,N_int
         psi_det_generators(k,1,m) = psi_det_sorted(k,1,i)
         psi_det_generators(k,2,m) = psi_det_sorted(k,2,i)
       enddo
-      psi_coef_generators(m,:) = psi_coef_sorted(m,:)
+      psi_coef_generators(m,:) = psi_coef_sorted(i,:)
+    else
+      inongen += 1
+      nongen(inongen) = i
     endif
   enddo
   
+  psi_det_sorted_gen(:,:,:N_det_generators) = psi_det_generators(:,:,:N_det_generators)
+  psi_coef_sorted_gen(:N_det_generators, :) = psi_coef_generators(:N_det_generators, :)
+  do i=1,inongen
+    psi_det_sorted_gen_order(nongen(i)) = N_det_generators+i
+    psi_det_sorted_gen(:,:,N_det_generators+i) = psi_det_sorted(:,:,nongen(i))
+    psi_coef_sorted_gen(N_det_generators+i, :) = psi_coef_sorted(nongen(i),:)
+  end do
 END_PROVIDER
 
 BEGIN_PROVIDER [ integer, size_select_max]

plugins/Generators_full/generators.irp.f

@@ -35,6 +35,24 @@ END_PROVIDER
 
 END_PROVIDER
 
+ BEGIN_PROVIDER [ integer(bit_kind), psi_det_sorted_gen, (N_int,2,psi_det_size) ]
+&BEGIN_PROVIDER [ double precision, psi_coef_sorted_gen, (psi_det_size,N_states) ]
+&BEGIN_PROVIDER [ integer, psi_det_sorted_gen_order,     (psi_det_size)  ]
+
+ implicit none
+ BEGIN_DOC
+ ! For Single reference wave functions, the generator is the
+ ! Hartree-Fock determinant
+ END_DOC
+ integer                        :: i, k
+ psi_det_sorted_gen = psi_det_sorted
+ psi_coef_sorted_gen = psi_coef_sorted
+ !do i=1,N_det_generators
+   psi_det_sorted_gen_order = psi_det_sorted_order
+ !end do
+END_PROVIDER
+
+
 BEGIN_PROVIDER [integer, degree_max_generators]
  implicit none
  BEGIN_DOC

plugins/dress_zmq/alpha_factory.irp.f

@@ -20,15 +20,15 @@ subroutine alpha_callback(delta_ij_loc, i_generator, subset,iproc)
 end subroutine
 
 
-BEGIN_PROVIDER [ integer, psi_from_sorted, (N_det) ]
+BEGIN_PROVIDER [ integer, psi_from_sorted_gen, (N_det) ]
   implicit none
   integer :: i,inpsisor
   
-  psi_from_sorted = 0
+  psi_from_sorted_gen = 0
 
   do i=1,N_det
-    psi_from_sorted(psi_det_sorted_order(i)) = i
+    psi_from_sorted_gen(psi_det_sorted_gen_order(i)) = i
-    inpsisor = psi_det_sorted_order(i)
+    inpsisor = psi_det_sorted_gen_order(i)
     if(inpsisor <= 0) stop "idx_non_ref_from_sorted"
   end do
 END_PROVIDER
@@ -100,7 +100,7 @@ subroutine generate_singles_and_doubles(delta_ij_loc, i_generator, bitmask_index
             exc_degree(max(N_det_alpha_unique,N_det_beta_unique)))
 
   !PROVIDE psi_bilinear_matrix_columns_loc psi_det_alpha_unique psi_det_beta_unique
-  !PROVIDE psi_bilinear_matrix_rows psi_det_sorted_order psi_bilinear_matrix_order
+  !PROVIDE psi_bilinear_matrix_rows psi_det_sorted_gen_order psi_bilinear_matrix_order
   !PROVIDE psi_bilinear_matrix_transp_rows_loc psi_bilinear_matrix_transp_columns
   !PROVIDE psi_bilinear_matrix_transp_order
 
@@ -117,7 +117,7 @@ subroutine generate_singles_and_doubles(delta_ij_loc, i_generator, bitmask_index
     do l_a=psi_bilinear_matrix_columns_loc(j), psi_bilinear_matrix_columns_loc(j+1)-1
       i = psi_bilinear_matrix_rows(l_a)
       if (nt + exc_degree(i) <= 4) then
-        indices(k) = psi_det_sorted_order(psi_bilinear_matrix_order(l_a))
+        indices(k) = psi_det_sorted_gen_order(psi_bilinear_matrix_order(l_a))
         k=k+1
       endif
     enddo
@@ -136,7 +136,7 @@ subroutine generate_singles_and_doubles(delta_ij_loc, i_generator, bitmask_index
       i = psi_bilinear_matrix_transp_columns(l_a)
       if (exc_degree(i) < 3) cycle
       if (nt + exc_degree(i) <= 4) then
-        indices(k) = psi_det_sorted_order(                   &
+        indices(k) = psi_det_sorted_gen_order(                   &
                         psi_bilinear_matrix_order(           &
                           psi_bilinear_matrix_transp_order(l_a)))
         k=k+1
@@ -160,15 +160,15 @@ subroutine generate_singles_and_doubles(delta_ij_loc, i_generator, bitmask_index
     negMask(i,1) = not(psi_det_generators(i,1,i_generator))
     negMask(i,2) = not(psi_det_generators(i,2,i_generator))
   end do
-  if(psi_det_generators(1,1,i_generator) /= psi_det_sorted(1,1,i_generator)) stop "gen <> sorted"
+  if(psi_det_generators(1,1,i_generator) /= psi_det_sorted_gen(1,1,i_generator)) stop "gen <> sorted"
   do k=1,nmax
     i = indices(k)
-    mobMask(1,1) = iand(negMask(1,1), psi_det_sorted(1,1,i))
+    mobMask(1,1) = iand(negMask(1,1), psi_det_sorted_gen(1,1,i))
-    mobMask(1,2) = iand(negMask(1,2), psi_det_sorted(1,2,i))
+    mobMask(1,2) = iand(negMask(1,2), psi_det_sorted_gen(1,2,i))
     nt = popcnt(mobMask(1, 1)) + popcnt(mobMask(1, 2)) 
     do j=2,N_int
-      mobMask(j,1) = iand(negMask(j,1), psi_det_sorted(j,1,i))
+      mobMask(j,1) = iand(negMask(j,1), psi_det_sorted_gen(j,1,i))
-      mobMask(j,2) = iand(negMask(j,2), psi_det_sorted(j,2,i))
+      mobMask(j,2) = iand(negMask(j,2), psi_det_sorted_gen(j,2,i))
       nt = nt + popcnt(mobMask(j, 1)) + popcnt(mobMask(j, 2)) 
     end do
 
@@ -177,8 +177,8 @@ subroutine generate_singles_and_doubles(delta_ij_loc, i_generator, bitmask_index
         preinteresting(0) += 1
         preinteresting(preinteresting(0)) = i
         do j=1,N_int
-          preinteresting_det(j,1,preinteresting(0)) = psi_det_sorted(j,1,i)
+          preinteresting_det(j,1,preinteresting(0)) = psi_det_sorted_gen(j,1,i)
-          preinteresting_det(j,2,preinteresting(0)) = psi_det_sorted(j,2,i)
+          preinteresting_det(j,2,preinteresting(0)) = psi_det_sorted_gen(j,2,i)
         enddo
       else if(nt <= 2) then
         prefullinteresting(0) += 1
@@ -287,13 +287,13 @@ subroutine generate_singles_and_doubles(delta_ij_loc, i_generator, bitmask_index
       do ii=1,prefullinteresting(0)
         i = prefullinteresting(ii)
         nt = 0
-        mobMask(1,1) = iand(negMask(1,1), psi_det_sorted(1,1,i))
+        mobMask(1,1) = iand(negMask(1,1), psi_det_sorted_gen(1,1,i))
-        mobMask(1,2) = iand(negMask(1,2), psi_det_sorted(1,2,i))
+        mobMask(1,2) = iand(negMask(1,2), psi_det_sorted_gen(1,2,i))
         nt = popcnt(mobMask(1, 1)) + popcnt(mobMask(1, 2))
         if (nt > 2) cycle
         do j=N_int,2,-1
-          mobMask(j,1) = iand(negMask(j,1), psi_det_sorted(j,1,i))
+          mobMask(j,1) = iand(negMask(j,1), psi_det_sorted_gen(j,1,i))
-          mobMask(j,2) = iand(negMask(j,2), psi_det_sorted(j,2,i))
+          mobMask(j,2) = iand(negMask(j,2), psi_det_sorted_gen(j,2,i))
           nt = nt+ popcnt(mobMask(j, 1)) + popcnt(mobMask(j, 2))
           if (nt > 2) exit
         end do
@@ -301,11 +301,11 @@ subroutine generate_singles_and_doubles(delta_ij_loc, i_generator, bitmask_index
         if(nt <= 2) then
           fullinteresting(0) += 1
           fullinteresting(fullinteresting(0)) = i
-          fullminilist(1,1,fullinteresting(0)) = psi_det_sorted(1,1,i)
+          fullminilist(1,1,fullinteresting(0)) = psi_det_sorted_gen(1,1,i)
-          fullminilist(1,2,fullinteresting(0)) = psi_det_sorted(1,2,i)
+          fullminilist(1,2,fullinteresting(0)) = psi_det_sorted_gen(1,2,i)
           do j=2,N_int
-            fullminilist(j,1,fullinteresting(0)) = psi_det_sorted(j,1,i)
+            fullminilist(j,1,fullinteresting(0)) = psi_det_sorted_gen(j,1,i)
-            fullminilist(j,2,fullinteresting(0)) = psi_det_sorted(j,2,i)
+            fullminilist(j,2,fullinteresting(0)) = psi_det_sorted_gen(j,2,i)
           enddo
         end if
       end do
@@ -390,7 +390,7 @@ subroutine alpha_callback_mask(delta_ij_loc, i_gen, sp, mask, bannedOrb, banned,
   allocate(abuf(siz), labuf(N_det), putten(N_det), det_minilist(N_int, 2, N_det))
   
   do i=1,siz
-    abuf(i) = psi_from_sorted(rabuf(i))
+    abuf(i) = psi_from_sorted_gen(rabuf(i))
   end do
 
   putten = .false.

plugins/dress_zmq/dress_slave.irp.f

@@ -63,7 +63,7 @@ integer, external              :: zmq_get_dvector, zmq_get_N_det_generators
       TOUCH psi_energy dress_stoch_istate state_average_weight
 
       PROVIDE psi_bilinear_matrix_columns_loc psi_det_alpha_unique psi_det_beta_unique
-      PROVIDE psi_bilinear_matrix_rows psi_det_sorted_order psi_bilinear_matrix_order
+      PROVIDE psi_bilinear_matrix_rows psi_det_sorted_gen_order psi_bilinear_matrix_order
       PROVIDE psi_bilinear_matrix_transp_rows_loc psi_bilinear_matrix_transp_columns
       PROVIDE psi_bilinear_matrix_transp_order
       !!$OMP PARALLEL PRIVATE(i)

plugins/shiftedbk/NEEDED_CHILDREN_MODULES

@@ -1 +1 @@
-dress_zmq DavidsonDressed Selectors_full Generators_full
+dress_zmq DavidsonDressed Selectors_full Generators_CAS

plugins/shiftedbk/shifted_bk.irp.f

@@ -5,7 +5,7 @@ program shifted_bk
   END_DOC
   
   PROVIDE psi_bilinear_matrix_columns_loc psi_det_alpha_unique psi_det_beta_unique
-  PROVIDE psi_bilinear_matrix_rows psi_det_sorted_order psi_bilinear_matrix_order
+  PROVIDE psi_bilinear_matrix_rows psi_det_sorted_gen_order psi_bilinear_matrix_order
   PROVIDE psi_bilinear_matrix_transp_rows_loc psi_bilinear_matrix_transp_columns
   PROVIDE psi_bilinear_matrix_transp_order
 

plugins/shiftedbk/shifted_bk_routines.irp.f

@@ -225,7 +225,7 @@ subroutine dress_with_alpha_(Nstates,Ndet,Nint,delta_ij_loc,minilist, det_minili
   BEGIN_DOC
   !delta_ij_loc(:,:,1) : dressing column for H
   !delta_ij_loc(:,:,2) : dressing column for S2
-  !minilist : indices of determinants connected to alpha ( in psi_det_sorted )
+  !minilist : indices of determinants connected to alpha ( in psi_det )
   !n_minilist : size of minilist
   !alpha : alpha determinant
   END_DOC
@@ -284,7 +284,7 @@ subroutine dress_with_alpha_buffer(Nstates,Ndet,Nint,delta_ij_loc, i_gen, minili
   !delta_ij_loc(:,:,1) : dressing column for H
   !delta_ij_loc(:,:,2) : dressing column for S2
   !i_gen : generator index in psi_det_generators
-  !minilist : indices of determinants connected to alpha ( in psi_det_sorted )
+  !minilist : indices of determinants connected to alpha ( in psi_det )
   !n_minilist : size of minilist
   !alpha : alpha determinant
   END_DOC

plugins/shiftedbk/shifted_bk_slave.irp.f

@@ -5,7 +5,7 @@ program shifted_bk
   END_DOC
   
   PROVIDE psi_bilinear_matrix_columns_loc psi_det_alpha_unique psi_det_beta_unique
-  PROVIDE psi_bilinear_matrix_rows psi_det_sorted_order psi_bilinear_matrix_order
+  PROVIDE psi_bilinear_matrix_rows psi_det_sorted_gen_order psi_bilinear_matrix_order
   PROVIDE psi_bilinear_matrix_transp_rows_loc psi_bilinear_matrix_transp_columns
   PROVIDE psi_bilinear_matrix_transp_order