2014-05-27 17:30:44 +02:00
|
|
|
use bitmasks
|
|
|
|
|
|
|
|
|
|
BEGIN_PROVIDER [ integer, psi_selectors_size ]
|
|
|
|
|
implicit none
|
|
|
|
|
psi_selectors_size = psi_det_size
|
|
|
|
|
END_PROVIDER
|
2014-06-02 15:18:45 +02:00
|
|
|
|
2014-05-27 17:30:44 +02:00
|
|
|
BEGIN_PROVIDER [ integer, N_det_selectors]
|
|
|
|
|
implicit none
|
2014-06-02 15:18:45 +02:00
|
|
|
BEGIN_DOC
|
|
|
|
|
! For Single reference wave functions, the number of selectors is 1 : the
|
|
|
|
|
! Hartree-Fock determinant
|
|
|
|
|
END_DOC
|
|
|
|
|
integer :: i
|
|
|
|
|
double precision :: norm
|
2015-04-20 10:12:08 +02:00
|
|
|
call write_time(output_determinants)
|
2014-06-02 15:18:45 +02:00
|
|
|
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)
|
2015-04-20 10:12:08 +02:00
|
|
|
call write_int(output_determinants,N_det_selectors,'Number of selectors')
|
2014-05-27 17:30:44 +02:00
|
|
|
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
|
2014-06-02 15:18:45 +02:00
|
|
|
! Determinants on which we apply <i|H|psi> for perturbation.
|
2014-05-27 17:30:44 +02:00
|
|
|
END_DOC
|
|
|
|
|
integer :: i,k
|
|
|
|
|
|
|
|
|
|
do i=1,N_det_selectors
|
|
|
|
|
do k=1,N_int
|
2014-06-02 15:18:45 +02:00
|
|
|
psi_selectors(k,1,i) = psi_det_sorted(k,1,i)
|
|
|
|
|
psi_selectors(k,2,i) = psi_det_sorted(k,2,i)
|
2014-05-27 17:30:44 +02:00
|
|
|
enddo
|
|
|
|
|
enddo
|
|
|
|
|
do k=1,N_states
|
|
|
|
|
do i=1,N_det_selectors
|
2014-06-02 15:18:45 +02:00
|
|
|
psi_selectors_coef(i,k) = psi_coef_sorted(i,k)
|
2014-05-27 17:30:44 +02:00
|
|
|
enddo
|
|
|
|
|
enddo
|
|
|
|
|
END_PROVIDER
|
|
|
|
|
|
2015-03-19 21:14:52 +01:00
|
|
|
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
|
|
|
|
|
|
2014-11-28 19:50:48 +01:00
|
|
|
|
|
|
|
|
BEGIN_PROVIDER [ integer(bit_kind), psi_selectors_ab, (N_int,2,psi_selectors_size) ]
|
|
|
|
|
&BEGIN_PROVIDER [ double precision, psi_selectors_coef_ab, (psi_selectors_size,N_states) ]
|
|
|
|
|
&BEGIN_PROVIDER [ integer, psi_selectors_next_ab, (2,psi_selectors_size) ]
|
|
|
|
|
implicit none
|
|
|
|
|
BEGIN_DOC
|
|
|
|
|
! Determinants on which we apply <i|H|j>.
|
|
|
|
|
! They are sorted by the 3 highest electrons in the alpha part,
|
|
|
|
|
! then by the 3 highest electrons in the beta part to accelerate
|
|
|
|
|
! the research of connected determinants.
|
|
|
|
|
END_DOC
|
|
|
|
|
integer :: i,j,k
|
|
|
|
|
integer, allocatable :: iorder(:)
|
|
|
|
|
integer*8, allocatable :: bit_tmp(:)
|
|
|
|
|
integer*8, external :: det_search_key
|
|
|
|
|
|
|
|
|
|
allocate ( iorder(N_det_selectors), bit_tmp(N_det_selectors) )
|
|
|
|
|
|
|
|
|
|
! Sort alpha dets
|
|
|
|
|
! ---------------
|
|
|
|
|
|
|
|
|
|
integer(bit_kind) :: det_tmp(N_int)
|
|
|
|
|
|
|
|
|
|
do i=1,N_det_selectors
|
|
|
|
|
iorder(i) = i
|
|
|
|
|
call int_of_3_highest_electrons(psi_selectors(1,1,i),bit_tmp(i),N_int)
|
|
|
|
|
enddo
|
|
|
|
|
call i8sort(bit_tmp,iorder,N_det_selectors)
|
|
|
|
|
!DIR$ IVDEP
|
|
|
|
|
do i=1,N_det_selectors
|
|
|
|
|
do j=1,N_int
|
|
|
|
|
psi_selectors_ab(j,1,i) = psi_selectors(j,1,iorder(i))
|
|
|
|
|
psi_selectors_ab(j,2,i) = psi_selectors(j,2,iorder(i))
|
|
|
|
|
enddo
|
|
|
|
|
do k=1,N_states
|
|
|
|
|
psi_coef_sorted_ab(i,k) = psi_selectors_coef(iorder(i),k)
|
|
|
|
|
enddo
|
|
|
|
|
enddo
|
|
|
|
|
|
|
|
|
|
! Find next alpha
|
|
|
|
|
! ---------------
|
|
|
|
|
|
|
|
|
|
integer :: next
|
|
|
|
|
|
|
|
|
|
next = N_det_selectors+1
|
|
|
|
|
psi_selectors_next_ab(1,N_det_selectors) = next
|
|
|
|
|
do i=N_det_selectors-1,1,-1
|
|
|
|
|
if (bit_tmp(i) /= bit_tmp(i+1)) then
|
|
|
|
|
next = i+1
|
|
|
|
|
endif
|
|
|
|
|
psi_selectors_next_ab(1,i) = next
|
|
|
|
|
enddo
|
|
|
|
|
|
|
|
|
|
! Sort beta dets
|
|
|
|
|
! --------------
|
|
|
|
|
|
|
|
|
|
integer :: istart, iend
|
|
|
|
|
integer(bit_kind), allocatable :: psi_selectors_ab_temp (:,:)
|
|
|
|
|
|
|
|
|
|
allocate ( psi_selectors_ab_temp (N_int,N_det_selectors) )
|
|
|
|
|
do i=1,N_det_selectors
|
|
|
|
|
do j=1,N_int
|
|
|
|
|
psi_selectors_ab_temp(j,i) = psi_selectors_ab(j,2,i)
|
|
|
|
|
enddo
|
|
|
|
|
iorder(i) = i
|
|
|
|
|
call int_of_3_highest_electrons(psi_selectors_ab_temp(1,i),bit_tmp(i),N_int)
|
|
|
|
|
enddo
|
|
|
|
|
|
|
|
|
|
istart=1
|
|
|
|
|
do while ( istart<N_det_selectors )
|
|
|
|
|
|
|
|
|
|
iend = psi_selectors_next_ab(1,istart)
|
|
|
|
|
call i8sort(bit_tmp(istart),iorder(istart),iend-istart)
|
|
|
|
|
!DIR$ IVDEP
|
|
|
|
|
do i=istart,iend-1
|
|
|
|
|
do j=1,N_int
|
|
|
|
|
psi_selectors_ab(j,2,i) = psi_selectors_ab_temp(j,iorder(i))
|
|
|
|
|
enddo
|
|
|
|
|
do k=1,N_states
|
|
|
|
|
psi_coef_sorted_ab(i,k) = psi_coef(iorder(i),k)
|
|
|
|
|
enddo
|
|
|
|
|
enddo
|
|
|
|
|
|
|
|
|
|
next = iend
|
|
|
|
|
psi_selectors_next_ab(2,iend-1) = next
|
|
|
|
|
do i=iend-2,1,-1
|
|
|
|
|
if (bit_tmp(i) /= bit_tmp(i+1)) then
|
|
|
|
|
next = i+1
|
|
|
|
|
endif
|
|
|
|
|
psi_selectors_next_ab(2,i) = next
|
|
|
|
|
enddo
|
|
|
|
|
|
|
|
|
|
istart = iend
|
|
|
|
|
enddo
|
|
|
|
|
|
|
|
|
|
deallocate(iorder, bit_tmp, psi_selectors_ab_temp)
|
|
|
|
|
|
|
|
|
|
END_PROVIDER
|
