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d-16 threshold

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This commit is contained in:
Anthony Scemama 2021-01-21 23:28:52 +01:00
parent 9ea755c757
commit a441497098
1 changed files with 3 additions and 2 deletions
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5
src/cipsi/selection.irp.f
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@ -166,6 +166,7 @@ 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
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)))
@ -183,7 +184,7 @@ 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) > 1.d-20) then if (psi_average_norm_contrib_sorted(idx) > norm_thr) then
indices(k) = idx indices(k) = idx
k=k+1 k=k+1
endif endif
@ -207,7 +208,7 @@ 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) > 1.d-20) then if (psi_average_norm_contrib_sorted(idx) > norm_thr) then
indices(k) = idx indices(k) = idx
k=k+1 k=k+1
endif endif