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Fixed CASSD

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This commit is contained in:
Anthony Scemama 2017-05-31 01:23:38 +02:00
parent 4b0021d47f
commit 1032e132a3
1 changed files with 34 additions and 5 deletions
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39
plugins/Selectors_CASSD/selectors.irp.f
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@ -23,18 +23,47 @@ END_PROVIDER
integer :: i, k, l, m integer :: i, k, l, m
logical :: good logical :: good
do i=1,N_det do i=1,N_det_generators
do k=1,N_int do k=1,N_int
psi_selectors(k,1,i) = psi_det_sorted(k,1,i) psi_selectors(k,1,i) = psi_det_generators(k,1,i)
psi_selectors(k,2,i) = psi_det_sorted(k,2,i) psi_selectors(k,2,i) = psi_det_generators(k,2,i)
enddo enddo
enddo enddo
do k=1,N_states do k=1,N_states
do i=1,N_det do i=1,N_det_generators
psi_selectors_coef(i,k) = psi_coef_sorted(i,k) psi_selectors_coef(i,k) = psi_coef_generators(i,k)
enddo enddo
enddo enddo
m=N_det_generators
do i=1,N_det
do l=1,n_cas_bitmask
good = .True.
do k=1,N_int
good = good .and. ( &
iand(not(cas_bitmask(k,1,l)), psi_det_sorted(k,1,i)) == &
iand(not(cas_bitmask(k,1,l)), HF_bitmask(k,1)) .and. ( &
iand(not(cas_bitmask(k,2,l)), psi_det_sorted(k,2,i)) == &
iand(not(cas_bitmask(k,2,l)), HF_bitmask(k,2) )) )
enddo
if (good) then
exit
endif
enddo
if (.not.good) then
m = m+1
do k=1,N_int
psi_selectors(k,1,m) = psi_det_sorted(k,1,i)
psi_selectors(k,2,m) = psi_det_sorted(k,2,i)
enddo
psi_selectors_coef(m,:) = psi_coef_sorted(i,:)
endif
enddo
if (N_det /= m) then
print *, N_det, m
stop 'N_det /= m'
endif
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [ double precision, psi_selectors_coef_transp, (N_states,psi_selectors_size) ] BEGIN_PROVIDER [ double precision, psi_selectors_coef_transp, (N_states,psi_selectors_size) ]