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Added truncate_wf

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This commit is contained in:
Anthony Scemama 2014-09-17 12:27:04 +02:00
parent 9bce6b8a2e
commit 3c0bdc9572
2 changed files with 20 additions and 0 deletions
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2
src/Dets/save_for_qmcchem.irp.f
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@ -7,6 +7,8 @@ subroutine save_dets_qmcchem
integer, allocatable :: occ(:,:,:), occ_tmp(:,:) integer, allocatable :: occ(:,:,:), occ_tmp(:,:)
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: occ, occ_tmp !DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: occ, occ_tmp
read_wf = .True.
TOUCH read_wf
call ezfio_set_determinants_det_num(N_det) call ezfio_set_determinants_det_num(N_det)
call ezfio_set_determinants_det_coef(psi_coef_sorted(1,1)) call ezfio_set_determinants_det_coef(psi_coef_sorted(1,1))

18
src/Dets/truncate_wf.irp.f Normal file
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@ -0,0 +1,18 @@
program cisd
implicit none
integer :: i,k
double precision, allocatable :: pt2(:), norm_pert(:), H_pert_diag(:)
integer :: N_st, degree
N_det=10000
do i=1,N_det
do k=1,N_int
psi_det(k,1,i) = psi_det_sorted(k,1,i)
psi_det(k,2,i) = psi_det_sorted(k,2,i)
enddo
psi_coef(k,:) = psi_coef_sorted(k,:)
enddo
TOUCH psi_det psi_coef psi_det_sorted psi_coef_sorted psi_average_norm_contrib_sorted N_det
call save_wavefunction
end