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Introduced psi_det_tmp

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Anthony Scemama 2020-07-17 21:18:10 +02:00
parent 5db05a2aee
commit 5657597900
1 changed files with 23 additions and 14 deletions
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17
src/wf.irp.f
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@ -95,7 +95,7 @@ BEGIN_PROVIDER [ double precision, det_coef_matrix_dense, (det_alpha_num, det_be
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [ integer, det_num ] BEGIN_PROVIDER [ integer, det_num ]
implicit none implicit none
BEGIN_DOC BEGIN_DOC
! Number of Det_a x Det_b products. The determinant basis set is reduced with ! Number of Det_a x Det_b products. The determinant basis set is reduced with
@ -107,8 +107,11 @@ BEGIN_PROVIDER [ integer, det_num ]
double precision :: d_alpha(det_alpha_num), d_beta (det_beta_num) double precision :: d_alpha(det_alpha_num), d_beta (det_beta_num)
integer :: i_alpha(det_alpha_num), i_beta(det_beta_num) integer :: i_alpha(det_alpha_num), i_beta(det_beta_num)
integer :: iorder(max(det_alpha_num,det_beta_num)) integer :: iorder(max(det_alpha_num,det_beta_num))
integer*8, allocatable :: psi_det_tmp(:,:)
double precision :: t, norm double precision :: t, norm
allocate (psi_det_tmp (N_int,max(det_alpha_num,det_beta_num)))
t = ci_threshold t = ci_threshold
! Compute the norm of the alpha and beta determinants ! Compute the norm of the alpha and beta determinants
@ -146,9 +149,12 @@ BEGIN_PROVIDER [ integer, det_num ]
enddo enddo
do i=1,det_alpha_num do i=1,det_alpha_num
psi_det_alpha(:,i) = psi_det_alpha(:,iorder(i)) psi_det_tmp(:,i) = psi_det_alpha(:,iorder(i))
i_alpha(iorder(i)) = i i_alpha(iorder(i)) = i
enddo enddo
do i=1,det_alpha_num
psi_det_alpha(:,i) = psi_det_tmp(:,i)
enddo
! Reorder beta determinants ! Reorder beta determinants
do i=1,det_beta_num do i=1,det_beta_num
@ -173,9 +179,13 @@ BEGIN_PROVIDER [ integer, det_num ]
enddo enddo
do i=1,det_beta_num do i=1,det_beta_num
psi_det_beta(:,i) = psi_det_beta(:,iorder(i)) psi_det_tmp(:,i) = psi_det_beta(:,iorder(i))
i_beta(iorder(i)) = i i_beta(iorder(i)) = i
enddo enddo
do i=1,det_beta_num
psi_det_beta(:,i) = psi_det_tmp(:,i)
enddo
deallocate(psi_det_tmp)
! Apply the threshold to the wave function ! Apply the threshold to the wave function
@ -366,7 +376,6 @@ BEGIN_PROVIDER [ integer, det_alpha_order, (det_alpha_num) ]
! Order in which to compute the alhpa determinants ! Order in which to compute the alhpa determinants
END_DOC END_DOC
integer :: i integer :: i
! double precision :: tmp(det_alpha_num)
do i=1,det_alpha_num do i=1,det_alpha_num
det_alpha_order(i) = i det_alpha_order(i) = i
enddo enddo