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https://github.com/LCPQ/quantum_package
synced 2025-01-03 10:05:57 +01:00
Fixed CAS_SD parallel
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b0930741b7
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@ -35,38 +35,6 @@ END_PROVIDER
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enddo
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enddo
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enddo
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enddo
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m=N_det_generators
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do i=1,N_det
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do l=1,n_cas_bitmask
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good = .True.
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do k=1,N_int
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good = good .and. ( &
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iand(not(cas_bitmask(k,1,l)), psi_det_sorted(k,1,i)) == &
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iand(not(cas_bitmask(k,1,l)), HF_bitmask(k,1)) .and. ( &
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iand(not(cas_bitmask(k,2,l)), psi_det_sorted(k,2,i)) == &
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iand(not(cas_bitmask(k,2,l)), HF_bitmask(k,2) )) )
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enddo
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if (good) then
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exit
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endif
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enddo
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if (.not.good) then
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m = m+1
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do k=1,N_int
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psi_selectors(k,1,m) = psi_det_sorted(k,1,i)
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psi_selectors(k,2,m) = psi_det_sorted(k,2,i)
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enddo
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psi_selectors_coef(m,:) = psi_coef_sorted(i,:)
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endif
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enddo
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if (N_det /= m) then
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print *, 'N_det = ', N_det
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print *, 'm = ', m
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print *, 'N_det_generators = ', N_det_generators
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print *, 'psi_det_size = ', psi_det_size
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stop 'N_det /= m'
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endif
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END_PROVIDER
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, psi_selectors_coef_transp, (N_states,psi_selectors_size) ]
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BEGIN_PROVIDER [ double precision, psi_selectors_coef_transp, (N_states,psi_selectors_size) ]
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@ -40,7 +40,7 @@ END_PROVIDER
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double precision, allocatable :: e_array(:)
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double precision, allocatable :: e_array(:)
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integer, allocatable :: iorder(:)
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integer, allocatable :: iorder(:)
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PROVIDE threshold_davidson
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PROVIDE threshold_davidson nthreads_davidson
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! Guess values for the "N_states" states of the CI_eigenvectors
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! Guess values for the "N_states" states of the CI_eigenvectors
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do j=1,min(N_states,N_det)
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do j=1,min(N_states,N_det)
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do i=1,N_det
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do i=1,N_det
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