Refinement of psi_generators

plugins/Full_CI_ZMQ/selection.irp.f

@@ -308,7 +308,7 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
   call bitstring_to_list_ab(hole    , hole_list    , N_holes    , N_int)
   call bitstring_to_list_ab(particle, particle_list, N_particles, N_int)
 
-  integer :: l_a, nmax
+  integer :: l_a, nmax, idx
   integer, allocatable :: indices(:), exc_degree(:), iorder(:)
   allocate (indices(N_det),  &
             exc_degree(max(N_det_alpha_unique,N_det_beta_unique)))
@@ -331,7 +331,9 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
     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))
+        idx = psi_det_sorted_order(psi_bilinear_matrix_order(l_a))
+        if (psi_average_norm_contrib_sorted(idx) < 1.d-12) cycle
+        indices(k) = idx
         k=k+1
       endif
     enddo
@@ -350,9 +352,11 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
       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(                   &
+        idx = psi_det_sorted_order(                   &
-                        psi_bilinear_matrix_order(           &
+                 psi_bilinear_matrix_order(           &
-                          psi_bilinear_matrix_transp_order(l_a)))
+                 psi_bilinear_matrix_transp_order(l_a)))
+        if (psi_average_norm_contrib_sorted(idx) < 1.d-12) cycle
+        indices(k) = idx
         k=k+1
       endif
     enddo

plugins/Generators_full/generators.irp.f

@@ -9,11 +9,12 @@ BEGIN_PROVIDER [ integer, N_det_generators ]
  integer :: i
  double precision :: norm
  call write_time(6)
- norm = 0.d0
+ norm = 1.d0
  N_det_generators = N_det
  do i=1,N_det
-   norm = norm + psi_average_norm_contrib_sorted(i)
+   norm = norm - psi_average_norm_contrib_sorted(i)
-   if (norm > threshold_generators+1d-10) then
+   if (psi_average_norm_contrib_sorted(i) == 0.d0) exit
+   if (norm < 1.d0 - threshold_generators) then
      N_det_generators = i
      exit
    endif

plugins/Selectors_full/selectors.irp.f

@@ -10,17 +10,16 @@ BEGIN_PROVIDER [ integer, N_det_selectors]
   double precision               :: norm, norm_max
   call write_time(6)
   N_det_selectors = N_det
-  if (threshold_generators < 1.d0) then
+  norm = 1.d0
-    norm = 0.d0
+  do i=1,N_det
-    do i=1,N_det
+    norm = norm - psi_average_norm_contrib_sorted(i)
-      norm = norm + psi_average_norm_contrib_sorted(i)
+    if (psi_average_norm_contrib_sorted(i) == 0.d0) exit
-      if (norm > threshold_selectors) then
+    if (norm < 1.d0 - threshold_selectors) then
-        N_det_selectors = i
+      N_det_selectors = i
-        exit
+      exit
-      endif
+    endif
-    enddo
+  enddo
-    N_det_selectors = max(N_det_selectors,N_det_generators)
+  N_det_selectors = max(N_det_selectors,N_det_generators)
-  endif
   call write_int(6,N_det_selectors,'Number of selectors')
 END_PROVIDER
 

src/DavidsonUndressed/print_energy.irp.f

@@ -2,7 +2,12 @@ program print_energy
  implicit none
  read_wf = .true.
  touch read_wf
+ provide mo_bielec_integrals_in_map
+ double precision :: time1, time0
+ call wall_time(time0)
  call routine
+ call wall_time(time1)
+ print *,  'Wall time :' , time1 - time0
 end
 
 subroutine routine