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Modify exc degree in cipsi

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This commit is contained in:
Anthony Scemama 2021-04-29 14:43:02 +02:00
parent 8da63eeb7d
commit cfd41fc13d
2 changed files with 32 additions and 12 deletions
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6
src/cipsi/EZFIO.cfg
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@ -16,6 +16,12 @@ doc: Maximum number of allowed open shells. Using -1 selects all determinants
interface: ezfio,ocaml,provider interface: ezfio,ocaml,provider
default: -1 default: -1
[excitation_ref]
type: integer
doc: 1: Hartree-Fock determinant, 2:All determinants of the dominant configuration
interface: ezfio,ocaml,provider
default: 1
[excitation_max] [excitation_max]
type: integer type: integer
doc: Maximum number of excitation with respect to the Hartree-Fock determinant. Using -1 selects all determinants doc: Maximum number of excitation with respect to the Hartree-Fock determinant. Using -1 selects all determinants

20
src/cipsi/selection.irp.f
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@ -676,34 +676,48 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
logical :: do_cycle logical :: do_cycle
if (excitation_max >= 0) then if (excitation_max >= 0) then
do_cycle = .True. do_cycle = .True.
if (excitation_ref == 1) then
call get_excitation_degree(HF_bitmask,det(1,1),degree,N_int)
do_cycle = do_cycle .and. (degree > excitation_max)
else if (excitation_ref == 2) then
do k=1,N_dominant_dets_of_cfgs do k=1,N_dominant_dets_of_cfgs
call get_excitation_degree(dominant_dets_of_cfgs(1,1,k),det(1,1),degree,N_int) call get_excitation_degree(dominant_dets_of_cfgs(1,1,k),det(1,1),degree,N_int)
do_cycle = do_cycle .and. (degree > excitation_max) do_cycle = do_cycle .and. (degree > excitation_max)
enddo enddo
endif
if (do_cycle) cycle if (do_cycle) cycle
endif endif
if (excitation_alpha_max >= 0) then if (excitation_alpha_max >= 0) then
do_cycle = .True. do_cycle = .True.
if (excitation_ref == 1) then
call get_excitation_degree_spin(HF_bitmask,det(1,1),degree,N_int)
do_cycle = do_cycle .and. (degree > excitation_max)
else if (excitation_ref == 2) then
do k=1,N_dominant_dets_of_cfgs do k=1,N_dominant_dets_of_cfgs
call get_excitation_degree(dominant_dets_of_cfgs(1,1,k),det(1,1),degree,N_int) call get_excitation_degree_spin(dominant_dets_of_cfgs(1,1,k),det(1,1),degree,N_int)
do_cycle = do_cycle .and. (degree > excitation_alpha_max) do_cycle = do_cycle .and. (degree > excitation_alpha_max)
enddo enddo
endif
if (do_cycle) cycle if (do_cycle) cycle
endif endif
if (excitation_beta_max >= 0) then if (excitation_beta_max >= 0) then
do_cycle = .True. do_cycle = .True.
if (excitation_ref == 1) then
call get_excitation_degree_spin(HF_bitmask,det(1,2),degree,N_int)
do_cycle = do_cycle .and. (degree > excitation_max)
else if (excitation_ref == 2) then
do k=1,N_dominant_dets_of_cfgs do k=1,N_dominant_dets_of_cfgs
call get_excitation_degree(dominant_dets_of_cfgs(1,1,k),det(1,1),degree,N_int) call get_excitation_degree(dominant_dets_of_cfgs(1,2,k),det(1,2),degree,N_int)
do_cycle = do_cycle .and. (degree > excitation_beta_max) do_cycle = do_cycle .and. (degree > excitation_beta_max)
enddo enddo
endif
if (do_cycle) cycle if (do_cycle) cycle
endif endif
Hii = diag_H_mat_elem_fock(psi_det_generators(1,1,i_generator),det,fock_diag_tmp,N_int) Hii = diag_H_mat_elem_fock(psi_det_generators(1,1,i_generator),det,fock_diag_tmp,N_int)
w = 0d0 w = 0d0