41 lines
1.1 KiB
Fortran
41 lines
1.1 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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integer :: i
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double precision :: norm
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call write_time(output_determinants)
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norm = 0.d0
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N_det_selectors = N_det
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N_det_selectors = max(N_det_selectors,1)
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call write_int(output_determinants,N_det_selectors,'Number of selectors')
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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
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do i=1,N_det_selectors
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do k=1,N_int
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psi_selectors(k,1,i) = psi_det(k,1,i)
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psi_selectors(k,2,i) = psi_det(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(i,k)
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! print*, 'psi_selectors_coef(i,k) == ',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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