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Fixed CAS_SD parallel

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This commit is contained in:
Anthony Scemama 2017-05-24 17:28:50 +02:00
parent b0930741b7
commit 00d0e39193
2 changed files with 1 additions and 33 deletions
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32
plugins/Selectors_CASSD/selectors.irp.f
View File

@ -35,38 +35,6 @@ END_PROVIDER
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 = ', N_det
print *, 'm = ', m
print *, 'N_det_generators = ', N_det_generators
print *, 'psi_det_size = ', psi_det_size
stop 'N_det /= m'
endif
END_PROVIDER
BEGIN_PROVIDER [ double precision, psi_selectors_coef_transp, (N_states,psi_selectors_size) ]

2
src/Davidson/diagonalize_CI.irp.f
View File

@ -40,7 +40,7 @@ END_PROVIDER
double precision, allocatable :: e_array(:)
integer, allocatable :: iorder(:)
PROVIDE threshold_davidson
PROVIDE threshold_davidson nthreads_davidson
! Guess values for the "N_states" states of the CI_eigenvectors
do j=1,min(N_states,N_det)
do i=1,N_det