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https://github.com/LCPQ/quantum_package
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N_det_generators <= N_det_selectors
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@ -93,19 +93,7 @@ subroutine select_connected(i_generator,E0,pt2,b)
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particle_mask(k,1) = iand(generators_bitmask(k,1,s_part,l), not(psi_det_generators(k,1,i_generator)) )
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particle_mask(k,2) = iand(generators_bitmask(k,2,s_part,l), not(psi_det_generators(k,2,i_generator)) )
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! hole_mask(k,1) = ior(generators_bitmask(k,1,s_hole,l), generators_bitmask(k,1,s_part,l))
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! hole_mask(k,2) = ior(generators_bitmask(k,2,s_hole,l), generators_bitmask(k,2,s_part,l))
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! particle_mask(k,1) = hole_mask(k,1)
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! particle_mask(k,2) = hole_mask(k,2)
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enddo
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print *, 'det'
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call debug_det(psi_det_generators(1,1,i_generator),N_int)
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print *, 'hole'
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call debug_det(hole_mask,N_int)
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print *, 'particle_mask'
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call debug_det(particle_mask,N_int)
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print *, ''
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pause
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call select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,pt2,b)
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call select_singles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,pt2,b)
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enddo
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@ -4,15 +4,15 @@ subroutine select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,p
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use selection_types
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implicit none
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integer, intent(in) :: i_generator
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integer(bit_kind), intent(in) :: hole_mask(N_int,2), particle_mask(N_int,2)
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double precision, intent(in) :: fock_diag_tmp(mo_tot_num)
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double precision, intent(in) :: E0(N_states)
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integer, intent(in) :: i_generator
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integer(bit_kind), intent(in) :: hole_mask(N_int,2), particle_mask(N_int,2)
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double precision, intent(in) :: fock_diag_tmp(mo_tot_num)
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double precision, intent(in) :: E0(N_states)
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double precision, intent(inout) :: pt2(N_states)
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type(selection_buffer), intent(inout) :: buf
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double precision :: mat(N_states, mo_tot_num, mo_tot_num)
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integer :: h1,h2,s1,s2,i1,i2,ib,sp,k
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integer :: h1,h2,s1,s2,s3,i1,i2,ib,sp,k,i
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integer(bit_kind) :: hole(N_int,2), particle(N_int,2), mask(N_int, 2)
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logical :: fullMatch, ok
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@ -30,40 +30,48 @@ subroutine select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,p
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call bitstring_to_list_ab(hole , hole_list , N_holes , N_int)
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call bitstring_to_list_ab(particle, particle_list, N_particles, N_int)
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!call assert(psi_det_generators(1,1,i_generator) == psi_det_sorted(1,1,i_generator), "sorted selex")
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do s1=1,2
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do s2=s1,2
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sp = s1
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if(s1 /= s2) sp = 3
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do i1=N_holes(s1),1,-1 ! Generate low excitations first
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ib = 1
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if(s1 == s2) ib = i1+1
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do i2=N_holes(s2),ib,-1 ! Generate low excitations first
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h1 = hole_list(i1,s1)
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h2 = hole_list(i2,s2)
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call apply_holes(psi_det_generators(1,1,i_generator), s1,h1,s2,h2, mask, ok, N_int)
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!call assert(ok, irp_here)
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logical :: banned(mo_tot_num, mo_tot_num,2)
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logical :: bannedOrb(mo_tot_num, 2)
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banned = .false.
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bannedOrb = .false.
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bannedOrb(h1, s1) = .true.
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bannedOrb(h2, s2) = .true.
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call spot_isinwf(mask, psi_det_sorted, i_generator, N_det, banned, fullMatch)
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if(fullMatch) cycle
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if(sp /= 2) call spot_occupied(mask(1,1), bannedOrb(1,1))
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if(sp /= 1) call spot_occupied(mask(1,2), bannedOrb(1,2))
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mat = 0d0
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call splash_pq(mask, sp, psi_det_sorted, i_generator, N_det_selectors, bannedOrb, banned, mat)
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call fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_diag_tmp, E0, pt2, mat, buf)
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end do
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end do
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end do
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end do
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do s2=s1,2
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sp = s1
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if(s1 /= s2) sp = 3
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do i1=N_holes(s1),1,-1 ! Generate low excitations first
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ib = 1
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if(s1 == s2) ib = i1+1
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do i2=N_holes(s2),ib,-1 ! Generate low excitations first
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h1 = hole_list(i1,s1)
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h2 = hole_list(i2,s2)
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call apply_holes(psi_det_generators(1,1,i_generator), s1,h1,s2,h2, mask, ok, N_int)
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!call assert(ok, irp_here)
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logical :: banned(mo_tot_num, mo_tot_num,2)
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logical :: bannedOrb(mo_tot_num, 2)
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banned = .false.
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bannedOrb(h1, s1) = .true.
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bannedOrb(h2, s2) = .true.
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bannedOrb(1:mo_tot_num, 1:2) = .true.
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do s3=1,2
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do i=1,N_particles(s3)
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bannedOrb(particle_list(i,s3), s3) = .false.
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enddo
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enddo
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call spot_isinwf(mask, psi_det_sorted, i_generator, N_det, banned, fullMatch)
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if(fullMatch) cycle
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if(sp /= 2) call spot_occupied(mask(1,1), bannedOrb(1,1))
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if(sp /= 1) call spot_occupied(mask(1,2), bannedOrb(1,2))
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mat = 0d0
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call splash_pq(mask, sp, psi_det_sorted, i_generator, N_det_selectors, bannedOrb, banned, mat)
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call fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_diag_tmp, E0, pt2, mat, buf)
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enddo
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enddo
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enddo
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enddo
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end subroutine
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@ -16,7 +16,7 @@ subroutine select_singles(i_gen,hole_mask,particle_mask,fock_diag_tmp,E0,pt2,buf
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double precision :: vect(N_states, mo_tot_num)
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logical :: bannedOrb(mo_tot_num)
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integer :: i, k
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integer :: i, j, k
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integer :: h1,h2,s1,s2,i1,i2,ib,sp
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integer(bit_kind) :: hole(N_int,2), particle(N_int,2), mask(N_int, 2)
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logical :: fullMatch, ok
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@ -44,8 +44,10 @@ subroutine select_singles(i_gen,hole_mask,particle_mask,fock_diag_tmp,E0,pt2,buf
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h1 = hole_list(i,sp)
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call apply_hole(psi_det_generators(1,1,i_gen), sp, h1, mask, ok, N_int)
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!call assert(ok, irp_here)
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bannedOrb = .false.
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bannedOrb(h1) = .true.
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bannedOrb = .true.
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do j=1,N_particles(sp)
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bannedOrb(particle_list(j, sp)) = .false.
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end do
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call spot_hasBeen(mask, sp, psi_det_sorted, i_gen, N_det, bannedOrb, fullMatch)
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if(fullMatch) cycle
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call spot_occupied(mask(1,sp), bannedOrb)
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@ -6,25 +6,27 @@ BEGIN_PROVIDER [ integer, psi_selectors_size ]
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END_PROVIDER
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BEGIN_PROVIDER [ integer, N_det_selectors]
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implicit none
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BEGIN_DOC
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! For Single reference wave functions, the number of selectors is 1 : the
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! Hartree-Fock determinant
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END_DOC
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integer :: i
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double precision :: norm
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call write_time(output_determinants)
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norm = 0.d0
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N_det_selectors = N_det
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do i=1,N_det
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norm = norm + psi_average_norm_contrib_sorted(i)
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if (norm > threshold_selectors) then
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N_det_selectors = i-1
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exit
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endif
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enddo
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N_det_selectors = max(N_det_selectors,1)
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call write_int(output_determinants,N_det_selectors,'Number of selectors')
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implicit none
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BEGIN_DOC
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! For Single reference wave functions, the number of selectors is 1 : the
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! Hartree-Fock determinant
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END_DOC
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integer :: i
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double precision :: norm, norm_max
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call write_time(output_determinants)
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N_det_selectors = N_det
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if (threshold_generators < 1.d0) then
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norm = 0.d0
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do i=1,N_det
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norm = norm + psi_average_norm_contrib_sorted(i)
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if (norm > threshold_selectors) then
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N_det_selectors = i-1
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exit
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endif
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enddo
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N_det_selectors = max(N_det_selectors,1)
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endif
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call write_int(output_determinants,N_det_selectors,'Number of selectors')
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END_PROVIDER
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BEGIN_PROVIDER [ integer(bit_kind), psi_selectors, (N_int,2,psi_selectors_size) ]
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@ -306,6 +306,10 @@ BEGIN_PROVIDER [ double precision, psi_average_norm_contrib, (psi_det_size) ]
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psi_coef(i,k)*psi_coef(i,k)*f
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enddo
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enddo
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f = 1.d0/sum(psi_average_norm_contrib(1:N_det))
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do i=1,N_det
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psi_average_norm_contrib(i) = psi_average_norm_contrib(i)*f
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enddo
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END_PROVIDER
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