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Merge pull request #196 from Ydrnan/qp2_dev

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fix error pt2 from det already in the wf
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Anthony Scemama 2022-04-11 10:03:19 +02:00 committed by GitHub
commit c102795499
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1 changed files with 29 additions and 5 deletions
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34
src/cipsi/selection.irp.f
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@ -195,7 +195,10 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
integer :: l_a, nmax, idx integer :: l_a, nmax, idx
integer, allocatable :: indices(:), exc_degree(:), iorder(:) integer, allocatable :: indices(:), exc_degree(:), iorder(:)
double precision, parameter :: norm_thr = 1.d-16
! Removed to avoid introducing determinants already presents in the wf
!double precision, parameter :: norm_thr = 1.d-16
allocate (indices(N_det), & allocate (indices(N_det), &
exc_degree(max(N_det_alpha_unique,N_det_beta_unique))) exc_degree(max(N_det_alpha_unique,N_det_beta_unique)))
@ -215,10 +218,11 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
i = psi_bilinear_matrix_rows(l_a) i = psi_bilinear_matrix_rows(l_a)
if (nt + exc_degree(i) <= 4) then if (nt + exc_degree(i) <= 4) then
idx = 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) > norm_thr) then ! Removed to avoid introducing determinants already presents in the wf
!if (psi_average_norm_contrib_sorted(idx) > norm_thr) then
indices(k) = idx indices(k) = idx
k=k+1 k=k+1
endif !endif
endif endif
enddo enddo
enddo enddo
@ -242,10 +246,11 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
idx = 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) > norm_thr) then ! Removed to avoid introducing determinants already presents in the wf
!if (psi_average_norm_contrib_sorted(idx) > norm_thr) then
indices(k) = idx indices(k) = idx
k=k+1 k=k+1
endif !endif
endif endif
enddo enddo
enddo enddo
@ -566,6 +571,7 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
double precision, external :: diag_H_mat_elem_fock double precision, external :: diag_H_mat_elem_fock
double precision :: E_shift double precision :: E_shift
double precision :: s_weight(N_states,N_states) double precision :: s_weight(N_states,N_states)
logical, external :: is_in_wavefunction
PROVIDE dominant_dets_of_cfgs N_dominant_dets_of_cfgs PROVIDE dominant_dets_of_cfgs N_dominant_dets_of_cfgs
do jstate=1,N_states do jstate=1,N_states
do istate=1,N_states do istate=1,N_states
@ -830,6 +836,24 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
end select end select
end do end do
! To force the inclusion of determinants with a positive pt2 contribution
if (e_pert(istate) > 1d-8) then
w = -huge(1.0)
endif
!!!BEGIN_DEBUG
! ! To check if the pt2 is taking determinants already in the wf
! if (is_in_wavefunction(det(N_int,1),N_int)) then
! print*, 'A determinant contributing to the pt2 is already in'
! print*, 'the wave function:'
! call print_det(det(N_int,1),N_int)
! print*,'contribution to the pt2 for the states:', e_pert(:)
! print*,'error in the filtering in'
! print*, 'cipsi/selection.irp.f sub: selecte_singles_and_doubles'
! print*, 'abort'
! call abort
! endif
!!!END_DEBUG
integer(bit_kind) :: occ(N_int,2), n integer(bit_kind) :: occ(N_int,2), n
if (h0_type == 'CFG') then if (h0_type == 'CFG') then