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Put back psi_average_norm_contrib_sorted in selection, but with 1.d-20

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This commit is contained in:
Anthony Scemama 2020-05-15 15:26:15 +02:00
parent 18d8d45cfc
commit 0776f88604
1 changed files with 2 additions and 2 deletions
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4
src/cipsi/selection.irp.f
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@ -326,7 +326,7 @@ 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) > 0.d0) then if (psi_average_norm_contrib_sorted(idx) > 1.d-20) then
indices(k) = idx indices(k) = idx
k=k+1 k=k+1
endif endif
@ -350,7 +350,7 @@ 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) > 0.d0) then if (psi_average_norm_contrib_sorted(idx) > 1.d-20) then
indices(k) = idx indices(k) = idx
k=k+1 k=k+1
endif endif