LCPQ/qp2
9
1
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-22 11:33:29 +01:00
Code Releases Activity

Comments

Browse Source
This commit is contained in:
Anthony Scemama 2020-12-12 01:33:40 +01:00
parent 434a8f11ec
commit 957ae92776
1 changed files with 5 additions and 0 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

5
src/cipsi/selection.irp.f
View File

@ -312,12 +312,14 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
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)))
! Pre-compute excitation degrees wrt alpha determinants
k=1 k=1
do i=1,N_det_alpha_unique do i=1,N_det_alpha_unique
call get_excitation_degree_spin(psi_det_alpha_unique(1,i), & call get_excitation_degree_spin(psi_det_alpha_unique(1,i), &
psi_det_generators(1,1,i_generator), exc_degree(i), N_int) psi_det_generators(1,1,i_generator), exc_degree(i), N_int)
enddo enddo
! Iterate on 0SD beta, and find alphas 0SDTQ such that exc_degree <= 4
do j=1,N_det_beta_unique do j=1,N_det_beta_unique
call get_excitation_degree_spin(psi_det_beta_unique(1,j), & call get_excitation_degree_spin(psi_det_beta_unique(1,j), &
psi_det_generators(1,2,i_generator), nt, N_int) 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
enddo enddo
! Pre-compute excitation degrees wrt beta determinants
do i=1,N_det_beta_unique do i=1,N_det_beta_unique
call get_excitation_degree_spin(psi_det_beta_unique(1,i), & call get_excitation_degree_spin(psi_det_beta_unique(1,i), &
psi_det_generators(1,2,i_generator), exc_degree(i), N_int) psi_det_generators(1,2,i_generator), exc_degree(i), N_int)
enddo 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 do j=1,N_det_alpha_unique
call get_excitation_degree_spin(psi_det_alpha_unique(1,j), & call get_excitation_degree_spin(psi_det_alpha_unique(1,j), &
psi_det_generators(1,1,i_generator), nt, N_int) psi_det_generators(1,1,i_generator), nt, N_int)