diff --git a/src/cipsi/selection.irp.f b/src/cipsi/selection.irp.f index f1c0ba88..0603203d 100644 --- a/src/cipsi/selection.irp.f +++ b/src/cipsi/selection.irp.f @@ -618,6 +618,11 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d sum_e_pert = sum_e_pert + e_pert * selection_weight(istate) ! endif end do + if(pseudo_sym)then + if(dabs(mat(1, p1, p2)).lt.thresh_sym)then + sum_e_pert = 10.d0 + endif + endif if(sum_e_pert <= buf%mini) then call add_to_selection_buffer(buf, det, sum_e_pert) diff --git a/src/tools/print_ci_vectors.irp.f b/src/tools/print_ci_vectors.irp.f index 9ba06d9a..8f8550d7 100644 --- a/src/tools/print_ci_vectors.irp.f +++ b/src/tools/print_ci_vectors.irp.f @@ -27,7 +27,7 @@ subroutine routine do i = 1, N_det print *, 'Determinant ', i call debug_det(psi_det(1,1,i),N_int) - print '(4E20.12,X)', (psi_coef(i,k), k=1,N_states) + print '(4E20.12,X)', dabs(psi_coef(i,k), k=1,N_states) print *, '' print *, '' enddo