mirror of
https://github.com/LCPQ/quantum_package
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96 lines
2.5 KiB
Fortran
96 lines
2.5 KiB
Fortran
use bitmasks
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BEGIN_PROVIDER [ integer, psi_selectors_size ]
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implicit none
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psi_selectors_size = psi_det_size
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END_PROVIDER
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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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END_DOC
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integer :: i, k, l, m
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logical :: good
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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_selectors
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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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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, m
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stop 'N_det /= m'
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endif
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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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implicit none
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BEGIN_DOC
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! Transposed psi_selectors
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END_DOC
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integer :: i,k
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do i=1,N_det_selectors
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do k=1,N_states
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psi_selectors_coef_transp(k,i) = psi_selectors_coef(i,k)
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, psi_selectors_diag_h_mat, (psi_selectors_size) ]
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implicit none
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BEGIN_DOC
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! Diagonal elements of the H matrix for each selectors
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END_DOC
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integer :: i
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double precision :: diag_H_mat_elem
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do i = 1, N_det_selectors
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psi_selectors_diag_h_mat(i) = diag_H_mat_elem(psi_selectors(1,1,i),N_int)
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enddo
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END_PROVIDER
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