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Added excitation_max

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This commit is contained in:
Anthony Scemama 2020-12-10 18:22:16 +01:00
parent a854d5a4c5
commit 936c3cdf22
2 changed files with 51 additions and 19 deletions
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23
src/cipsi/EZFIO.cfg
View File

@ -4,8 +4,27 @@ doc: If true, computes the one- and two-body rdms with perturbation theory
interface: ezfio,provider,ocaml
default: False
[seniority]
[seniority_max]
type: integer
doc: Using -1 selects all determinants
doc: Maximum number of allowed open shells. Using -1 selects all determinants
interface: ezfio,ocaml,provider
default: -1
[excitation_max]
type: integer
doc: Maximum number of excitation with respect to the Hartree-Fock determinant. Using -1 selects all determinants
interface: ezfio,ocaml,provider
default: -1
[excitation_alpha_max]
type: integer
doc: Maximum number of excitation for alpha determinants with respect to the Hartree-Fock determinant. Using -1 selects all determinants
interface: ezfio,ocaml,provider
default: -1
[excitation_beta_max]
type: integer
doc: Maximum number of excitation for beta determinants with respect to the Hartree-Fock determinant. Using -1 selects all determinants
interface: ezfio,ocaml,provider
default: -1

47
src/cipsi/selection.irp.f
View File

@ -678,11 +678,6 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
double precision :: delta_E, val, Hii, w, tmp, alpha_h_psi
double precision, external :: diag_H_mat_elem_fock
double precision :: E_shift
logical, external :: detEq
double precision, allocatable :: values(:)
integer, allocatable :: keys(:,:)
integer :: nkeys
double precision :: s_weight(N_states,N_states)
do jstate=1,N_states
do istate=1,N_states
@ -761,6 +756,36 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
if (.not.is_a_1h1p(det)) cycle
endif
if (seniority_max >= 0) then
integer :: s
s = 0
do k=1,N_int
s = s + popcnt(ieor(det(k,1),det(k,2)))
enddo
if (s > seniority_max) cycle
endif
if (excitation_max >= 0) then
integer :: degree
call get_excitation_degree(ref_bitmask(1,1),det(1,1),degree,N_int)
if (degree > excitation_max) cycle
endif
if (excitation_alpha_max >= 0) then
call get_excitation_degree_spin(ref_bitmask(1,1),det(1,1),degree,N_int)
if (degree > excitation_alpha_max) cycle
endif
if (excitation_beta_max >= 0) then
call get_excitation_degree_spin(ref_bitmask(1,2),det(1,2),degree,N_int)
if (degree > excitation_beta_max) cycle
endif
Hii = diag_H_mat_elem_fock(psi_det_generators(1,1,i_generator),det,fock_diag_tmp,N_int)
w = 0d0
@ -821,18 +846,6 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
enddo
endif
if (seniority >= 0) then
!TODO : Check if 1st determinant should be used for all states
integer :: s
s = 0
do k=1,N_int
s = s + popcnt(ieor(det(k,1),det(k,2)))
enddo
if (s > seniority) then
e_pert(:) = 0.d0
endif
endif
! ! Gram-Schmidt using input overlap matrix