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Comment to clarify Selectors_CASSD
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@ -29,7 +29,7 @@ END_PROVIDER
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END_DOC
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integer :: i, k, l, m
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logical :: good
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integer :: number_of_holes,number_of_particles
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integer, external :: number_of_holes,number_of_particles
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m=0
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do i=1,N_det
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good = ( number_of_holes(psi_det_sorted(1,1,i)) ==0).and.(number_of_particles(psi_det_sorted(1,1,i))==0 )
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@ -14,9 +14,13 @@ END_PROVIDER
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implicit none
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BEGIN_DOC
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! Determinants on which we apply <i|H|psi> for perturbation.
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! The selectors are equivalent to Selectors_full, but in a different
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! order. The Generators_CAS determinants appear first, then all the
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! others.
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END_DOC
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integer :: i, k, l, m
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logical :: good
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integer, external :: number_of_holes,number_of_particles
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do i=1,N_det_generators
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do k=1,N_int
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@ -33,19 +37,7 @@ END_PROVIDER
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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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good = ( number_of_holes(psi_det_sorted(1,1,i)) ==0).and.(number_of_particles(psi_det_sorted(1,1,i))==0 )
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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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@ -57,7 +49,7 @@ END_PROVIDER
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enddo
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if (N_det /= m) then
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print *, N_det, m
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stop 'N_det /= m'
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stop 'Selectors_CASSD : N_det /= m'
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endif
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END_PROVIDER
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