N_det_generators <= N_det_selectors

plugins/Full_CI_ZMQ/selection.irp.f

@@ -93,19 +93,7 @@ subroutine select_connected(i_generator,E0,pt2,b)
       particle_mask(k,1) = iand(generators_bitmask(k,1,s_part,l), not(psi_det_generators(k,1,i_generator)) )
       particle_mask(k,2) = iand(generators_bitmask(k,2,s_part,l), not(psi_det_generators(k,2,i_generator)) )
 
-!      hole_mask(k,1) = ior(generators_bitmask(k,1,s_hole,l), generators_bitmask(k,1,s_part,l))
-!      hole_mask(k,2) = ior(generators_bitmask(k,2,s_hole,l), generators_bitmask(k,2,s_part,l))
-!      particle_mask(k,1) = hole_mask(k,1)
-!      particle_mask(k,2) = hole_mask(k,2)
     enddo
-    print *, 'det'
-    call debug_det(psi_det_generators(1,1,i_generator),N_int)
-    print *, 'hole'
-    call debug_det(hole_mask,N_int)
-    print *, 'particle_mask'
-    call debug_det(particle_mask,N_int)
-    print *,  ''
-    pause
     call select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,pt2,b)
     call select_singles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,pt2,b)
   enddo

plugins/Full_CI_ZMQ/selection_double.irp.f

@@ -12,7 +12,7 @@ subroutine select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,p
   type(selection_buffer), intent(inout) :: buf
   
   double precision                :: mat(N_states, mo_tot_num, mo_tot_num)
-  integer                         :: h1,h2,s1,s2,i1,i2,ib,sp,k
+  integer                         :: h1,h2,s1,s2,s3,i1,i2,ib,sp,k,i
   integer(bit_kind)               :: hole(N_int,2), particle(N_int,2), mask(N_int, 2)
   logical                         :: fullMatch, ok
   
@@ -30,6 +30,7 @@ subroutine select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,p
   call bitstring_to_list_ab(hole    , hole_list    , N_holes    , N_int)
   call bitstring_to_list_ab(particle, particle_list, N_particles, N_int)
 
+
   !call assert(psi_det_generators(1,1,i_generator) == psi_det_sorted(1,1,i_generator), "sorted selex")
   do s1=1,2
     do s2=s1,2
@@ -48,10 +49,17 @@ subroutine select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,p
           logical                        :: bannedOrb(mo_tot_num, 2)
           
           banned = .false.
-      bannedOrb = .false.
           bannedOrb(h1, s1) = .true.
           bannedOrb(h2, s2) = .true.
           
+          bannedOrb(1:mo_tot_num, 1:2) = .true.
+          do s3=1,2
+            do i=1,N_particles(s3)
+              bannedOrb(particle_list(i,s3), s3) = .false.
+            enddo
+          enddo
+          
+          
           call spot_isinwf(mask, psi_det_sorted, i_generator, N_det, banned, fullMatch)
           if(fullMatch) cycle
           if(sp /= 2) call spot_occupied(mask(1,1), bannedOrb(1,1))
@@ -60,10 +68,10 @@ subroutine select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,p
           mat = 0d0
           call splash_pq(mask, sp, psi_det_sorted, i_generator, N_det_selectors, bannedOrb, banned, mat)
           call fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_diag_tmp, E0, pt2, mat, buf)
-    end do
-    end do
-  end do
-  end do
+        enddo
+      enddo
+    enddo
+  enddo
 end subroutine
 
 

plugins/Full_CI_ZMQ/selection_single.irp.f

@@ -16,7 +16,7 @@ subroutine select_singles(i_gen,hole_mask,particle_mask,fock_diag_tmp,E0,pt2,buf
   
   double precision                :: vect(N_states, mo_tot_num)
   logical                         :: bannedOrb(mo_tot_num)
-  integer                         :: i, k
+  integer                         :: i, j, k
   integer                         :: h1,h2,s1,s2,i1,i2,ib,sp
   integer(bit_kind)               :: hole(N_int,2), particle(N_int,2), mask(N_int, 2)
   logical                         :: fullMatch, ok
@@ -44,8 +44,10 @@ subroutine select_singles(i_gen,hole_mask,particle_mask,fock_diag_tmp,E0,pt2,buf
       h1 = hole_list(i,sp)
       call apply_hole(psi_det_generators(1,1,i_gen), sp, h1, mask, ok, N_int)
       !call assert(ok, irp_here)
-      bannedOrb = .false.
-      bannedOrb(h1) = .true.
+      bannedOrb = .true.
+      do j=1,N_particles(sp)
+        bannedOrb(particle_list(j, sp)) = .false.
+      end do
       call spot_hasBeen(mask, sp, psi_det_sorted, i_gen, N_det, bannedOrb, fullMatch)
       if(fullMatch) cycle
       call spot_occupied(mask(1,sp), bannedOrb)

plugins/Selectors_full/selectors.irp.f

@@ -12,10 +12,11 @@ BEGIN_PROVIDER [ integer, N_det_selectors]
   ! Hartree-Fock determinant
   END_DOC
   integer                        :: i
- double precision :: norm
+  double precision               :: norm, norm_max
   call write_time(output_determinants)
- norm = 0.d0
   N_det_selectors = N_det
+  if (threshold_generators < 1.d0) then
+    norm = 0.d0
     do i=1,N_det
       norm = norm + psi_average_norm_contrib_sorted(i)
       if (norm > threshold_selectors) then
@@ -24,6 +25,7 @@ BEGIN_PROVIDER [ integer, N_det_selectors]
       endif
     enddo
     N_det_selectors = max(N_det_selectors,1)
+  endif
   call write_int(output_determinants,N_det_selectors,'Number of selectors')
 END_PROVIDER
 

src/Determinants/determinants.irp.f

@@ -306,6 +306,10 @@ BEGIN_PROVIDER [ double precision, psi_average_norm_contrib, (psi_det_size) ]
        psi_coef(i,k)*psi_coef(i,k)*f
    enddo
  enddo
+ f = 1.d0/sum(psi_average_norm_contrib(1:N_det))
+ do i=1,N_det
+   psi_average_norm_contrib(i) = psi_average_norm_contrib(i)*f
+ enddo
 END_PROVIDER