2023-02-07 17:28:11 +01:00
|
|
|
use bitmasks
|
|
|
|
|
|
|
|
|
|
BEGIN_PROVIDER [ double precision, threshold_selectors ]
|
|
|
|
|
implicit none
|
|
|
|
|
BEGIN_DOC
|
|
|
|
|
! Thresholds on selectors (fraction of the square of the norm)
|
|
|
|
|
END_DOC
|
|
|
|
|
threshold_selectors = dsqrt(threshold_generators)
|
|
|
|
|
END_PROVIDER
|
|
|
|
|
|
|
|
|
|
BEGIN_PROVIDER [ integer, N_det_selectors]
|
|
|
|
|
implicit none
|
|
|
|
|
BEGIN_DOC
|
|
|
|
|
! For Single reference wave functions, the number of selectors is 1 : the
|
|
|
|
|
! Hartree-Fock determinant
|
|
|
|
|
END_DOC
|
|
|
|
|
integer :: i
|
|
|
|
|
double precision :: norm, norm_max
|
|
|
|
|
call write_time(6)
|
|
|
|
|
N_det_selectors = N_det
|
|
|
|
|
call write_int(6,N_det_selectors,'Number of selectors')
|
|
|
|
|
END_PROVIDER
|
|
|
|
|
|
|
|
|
|
BEGIN_PROVIDER [ integer(bit_kind), psi_selectors, (N_int,2,psi_selectors_size) ]
|
|
|
|
|
&BEGIN_PROVIDER [ double precision, psi_selectors_coef, (psi_selectors_size,N_states) ]
|
|
|
|
|
&BEGIN_PROVIDER [ double precision, psi_selectors_coef_tc, (psi_selectors_size,2,N_states) ]
|
|
|
|
|
implicit none
|
|
|
|
|
BEGIN_DOC
|
|
|
|
|
! Determinants on which we apply <i|H|psi> for perturbation.
|
2023-08-07 16:39:53 +02:00
|
|
|
! psi_selectors_coef_tc(iii,1,istate) = left coefficient of the iii determinant
|
|
|
|
|
! psi_selectors_coef_tc(iii,2,istate) = right coefficient of the iii determinant
|
2023-02-07 17:28:11 +01:00
|
|
|
END_DOC
|
|
|
|
|
integer :: i,k
|
|
|
|
|
|
|
|
|
|
do i=1,N_det_selectors
|
|
|
|
|
do k=1,N_int
|
|
|
|
|
psi_selectors(k,1,i) = psi_det_sorted_tc(k,1,i)
|
|
|
|
|
psi_selectors(k,2,i) = psi_det_sorted_tc(k,2,i)
|
|
|
|
|
enddo
|
|
|
|
|
enddo
|
|
|
|
|
do k=1,N_states
|
|
|
|
|
do i=1,N_det_selectors
|
2024-03-12 16:37:16 +01:00
|
|
|
psi_selectors_coef(i,k) = psi_coef_sorted_gen(i,k)
|
2023-02-07 17:28:11 +01:00
|
|
|
psi_selectors_coef_tc(i,1,k) = psi_l_coef_sorted_bi_ortho(i,k)
|
|
|
|
|
psi_selectors_coef_tc(i,2,k) = psi_r_coef_sorted_bi_ortho(i,k)
|
|
|
|
|
enddo
|
|
|
|
|
enddo
|
|
|
|
|
|
|
|
|
|
END_PROVIDER
|
|
|
|
|
|
|
|
|
|
BEGIN_PROVIDER [ double precision, psi_selectors_coef_transp, (N_states,psi_selectors_size) ]
|
|
|
|
|
&BEGIN_PROVIDER [ double precision, psi_selectors_coef_transp_tc, (N_states,2,psi_selectors_size) ]
|
|
|
|
|
implicit none
|
|
|
|
|
BEGIN_DOC
|
|
|
|
|
! Transposed psi_selectors
|
|
|
|
|
END_DOC
|
|
|
|
|
integer :: i,k
|
|
|
|
|
|
|
|
|
|
do i=1,N_det_selectors
|
|
|
|
|
do k=1,N_states
|
|
|
|
|
psi_selectors_coef_transp(k,i) = psi_selectors_coef(i,k)
|
|
|
|
|
psi_selectors_coef_transp_tc(k,1,i) = psi_selectors_coef_tc(i,1,k)
|
|
|
|
|
psi_selectors_coef_transp_tc(k,2,i) = psi_selectors_coef_tc(i,2,k)
|
|
|
|
|
enddo
|
|
|
|
|
enddo
|
|
|
|
|
END_PROVIDER
|
|
|
|
|
|
|
|
|
|
BEGIN_PROVIDER [ integer, psi_selectors_size ]
|
|
|
|
|
implicit none
|
|
|
|
|
psi_selectors_size = psi_det_size
|
|
|
|
|
END_PROVIDER
|
|
|
|
|
|
