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qp2/src/selectors_full/selectors.irp.f
2019-01-25 11:39:31 +01:00

73 lines
1.8 KiB
Fortran

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
norm = 1.d0
do i=1,N_det
norm = norm - psi_average_norm_contrib_sorted(i)
if (norm - 1.d-10 < 1.d0 - threshold_selectors) then
N_det_selectors = i
exit
endif
enddo
N_det_selectors = max(N_det_selectors,N_det_generators)
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) ]
implicit none
BEGIN_DOC
! Determinants on which we apply <i|H|psi> for perturbation.
END_DOC
integer :: i,k
! if (threshold_selectors == 1.d0) then
!
! do i=1,N_det_selectors
! do k=1,N_int
! psi_selectors(k,1,i) = psi_det(k,1,i)
! psi_selectors(k,2,i) = psi_det(k,2,i)
! enddo
! enddo
! do k=1,N_states
! do i=1,N_det_selectors
! psi_selectors_coef(i,k) = psi_coef(i,k)
! enddo
! enddo
!
! else
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
! endif
END_PROVIDER