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quantum_package/plugins/Selectors_full/selectors.irp.f

78 lines
2.0 KiB
Fortran

use bitmasks
BEGIN_PROVIDER [ integer, psi_selectors_size ]
implicit none
psi_selectors_size = psi_det_size
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
call write_time(output_determinants)
norm = 0.d0
N_det_selectors = N_det
do i=1,N_det
norm = norm + psi_average_norm_contrib_sorted(i)
if (norm > threshold_selectors) then
N_det_selectors = i-1
exit
endif
enddo
N_det_selectors = max(N_det_selectors,1)
call write_int(output_determinants,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) ]
implicit none
BEGIN_DOC
! Determinants on which we apply <i|H|psi> for perturbation.
END_DOC
integer :: i,k
do i=1,N_det_selectors
do k=1,N_int
psi_selectors(k,1,i) = psi_det_sorted(k,1,i)
psi_selectors(k,2,i) = psi_det_sorted(k,2,i)
enddo
enddo
do k=1,N_states
do i=1,N_det_selectors
psi_selectors_coef(i,k) = psi_coef_sorted(i,k)
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [ double precision, psi_selectors_coef_transp, (N_states,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)
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [ double precision, psi_selectors_diag_h_mat, (psi_selectors_size) ]
implicit none
BEGIN_DOC
! Diagonal elements of the H matrix for each selectors
END_DOC
integer :: i
double precision :: diag_H_mat_elem
do i = 1, N_det_selectors
psi_selectors_diag_h_mat(i) = diag_H_mat_elem(psi_selectors(1,1,i),N_int)
enddo
END_PROVIDER