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Code Issues Releases Wiki Activity

removed small contributions

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This commit is contained in:
Anthony Scemama 2014-05-27 00:21:32 +02:00
parent d8350efb49
commit 186b3a9e57
3 changed files with 36 additions and 33 deletions
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33
src/Dets/utils.irp.f
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@ -14,36 +14,3 @@ BEGIN_PROVIDER [ double precision, H_matrix_all_dets,(N_det,N_det) ]
enddo enddo
END_PROVIDER END_PROVIDER
subroutine remove_small_contributions
implicit none
BEGIN_DOC
! Remove determinants with small contributions
END_DOC
integer :: i,j,k, N_removed
logical keep
N_removed = 0
do i=N_det,1,-1
keep = .False.
do j=1,N_states
keep = keep .or. (dabs(psi_coef(i,j)) > selection_criterion_min)
enddo
if (.not.keep) then
do k=i+1,N_det
do j=1,N_int
psi_det(j,1,k-1) = psi_det(j,1,k)
psi_det(j,2,k-1) = psi_det(j,2,k)
enddo
enddo
do j=1,N_states
do k=i+1,N_det
psi_coef(k-1,j) = psi_coef(k,j)
enddo
enddo
N_removed += 1
endif
enddo
if (N_removed > 0) then
N_det -= N_removed
call write_int(output_dets,N_removed, 'Removed determinants')
endif
end

3
src/Perturbation/README.rst
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@ -188,6 +188,9 @@ Documentation
`fill_h_apply_buffer_selection <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/selection.irp.f#L1>`_ `fill_h_apply_buffer_selection <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/selection.irp.f#L1>`_
Fill the H_apply buffer with determiants for the selection Fill the H_apply buffer with determiants for the selection
`remove_small_contributions <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/selection.irp.f#L80>`_
Remove determinants with small contributions
`selection_criterion <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/selection.irp.f#L67>`_ `selection_criterion <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/selection.irp.f#L67>`_
Threshold to select determinants. Set by selection routines. Threshold to select determinants. Set by selection routines.

33
src/Perturbation/selection.irp.f
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@ -77,3 +77,36 @@ end
END_PROVIDER END_PROVIDER
subroutine remove_small_contributions
implicit none
BEGIN_DOC
! Remove determinants with small contributions
END_DOC
integer :: i,j,k, N_removed
logical keep
N_removed = 0
do i=N_det,1,-1
keep = .False.
do j=1,N_states
keep = keep .or. (dabs(psi_coef(i,j)) > selection_criterion_min)
enddo
if (.not.keep) then
do k=i+1,N_det
do j=1,N_int
psi_det(j,1,k-1) = psi_det(j,1,k)
psi_det(j,2,k-1) = psi_det(j,2,k)
enddo
enddo
do j=1,N_states
do k=i+1,N_det
psi_coef(k-1,j) = psi_coef(k,j)
enddo
enddo
N_removed += 1
endif
enddo
if (N_removed > 0) then
N_det -= N_removed
call write_int(output_dets,N_removed, 'Removed determinants')
endif
end