38 lines
1,020 B
Text
38 lines
1,020 B
Text
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BEGIN_PROVIDER [ integer(bit_kind), psi_det_sorted_bit, (N_int,2,psi_det_size) ]
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&BEGIN_PROVIDER [ double precision, psi_coef_sorted_bit, (psi_det_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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! They are sorted by determinants interpreted as integers. Useful
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! to accelerate the search of a random determinant in the wave
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! function.
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END_DOC
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integer :: i,j,k
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integer, allocatable :: iorder(:)
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integer*8, allocatable :: bit_tmp(:)
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integer*8, external :: det_search_key
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allocate ( iorder(N_det), bit_tmp(N_det) )
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do i=1,N_det
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iorder(i) = i
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!DIR$ FORCEINLINE
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bit_tmp(i) = det_search_key(psi_det(1,1,i),N_int)
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enddo
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call isort(bit_tmp,iorder,N_det)
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!DIR$ IVDEP
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do i=1,N_det
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do j=1,N_int
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psi_det_sorted_bit(j,1,i) = psi_det(j,1,iorder(i))
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psi_det_sorted_bit(j,2,i) = psi_det(j,2,iorder(i))
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enddo
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do k=1,N_states
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psi_coef_sorted_bit(i,k) = psi_coef(iorder(i),k)
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enddo
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enddo
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deallocate(iorder, bit_tmp)
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END_PROVIDER
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