From 957ae927763f862954653d1269cb567a8acd9fdd Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Sat, 12 Dec 2020 01:33:40 +0100 Subject: [PATCH] Comments --- src/cipsi/selection.irp.f | 5 +++++ 1 file changed, 5 insertions(+) diff --git a/src/cipsi/selection.irp.f b/src/cipsi/selection.irp.f index c04386ce..4cc24155 100644 --- a/src/cipsi/selection.irp.f +++ b/src/cipsi/selection.irp.f @@ -312,12 +312,14 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d allocate (indices(N_det), & exc_degree(max(N_det_alpha_unique,N_det_beta_unique))) + ! Pre-compute excitation degrees wrt alpha determinants k=1 do i=1,N_det_alpha_unique call get_excitation_degree_spin(psi_det_alpha_unique(1,i), & psi_det_generators(1,1,i_generator), exc_degree(i), N_int) enddo + ! Iterate on 0SD beta, and find alphas 0SDTQ such that exc_degree <= 4 do j=1,N_det_beta_unique call get_excitation_degree_spin(psi_det_beta_unique(1,j), & psi_det_generators(1,2,i_generator), nt, N_int) @@ -334,11 +336,14 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d enddo enddo + ! Pre-compute excitation degrees wrt beta determinants do i=1,N_det_beta_unique call get_excitation_degree_spin(psi_det_beta_unique(1,i), & psi_det_generators(1,2,i_generator), exc_degree(i), N_int) enddo + ! Iterate on 0S alpha, and find betas TQ such that exc_degree <= 4 + ! Remove also contributions < 1.d-20) do j=1,N_det_alpha_unique call get_excitation_degree_spin(psi_det_alpha_unique(1,j), & psi_det_generators(1,1,i_generator), nt, N_int)