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https://github.com/LCPQ/quantum_package
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57 lines
1.6 KiB
Fortran
57 lines
1.6 KiB
Fortran
use bitmasks
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BEGIN_PROVIDER [ integer, N_det_selectors]
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implicit none
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BEGIN_DOC
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! For Single reference wave functions, the number of selectors is 1 : the
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! Hartree-Fock determinant
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END_DOC
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N_det_selectors = N_det
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END_PROVIDER
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BEGIN_PROVIDER [ integer(bit_kind), psi_selectors, (N_int,2,psi_selectors_size) ]
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&BEGIN_PROVIDER [ double precision, psi_selectors_coef, (psi_selectors_size,N_states) ]
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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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psi_selectors(k,1,i) = psi_det_generators(k,1,i)
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psi_selectors(k,2,i) = psi_det_generators(k,2,i)
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enddo
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enddo
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do k=1,N_states
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do i=1,N_det_generators
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psi_selectors_coef(i,k) = psi_coef_generators(i,k)
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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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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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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, 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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