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https://github.com/LCPQ/quantum_package
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24 lines
719 B
Fortran
24 lines
719 B
Fortran
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subroutine get_occupation_from_dets(occupation, istate)
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implicit none
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double precision, intent(out) :: occupation(mo_tot_num)
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integer, intent(in) :: istate
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BEGIN_DOC
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! Returns the average occupation of the MOs
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END_DOC
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integer :: i,j, ispin
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integer :: list(N_int*bit_kind_size,2)
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integer :: n_elements(2)
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double precision :: c
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occupation = 0.d0
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do i=1,N_det
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c = psi_coef(i,istate)*psi_coef(i,istate)
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call bitstring_to_list_ab(psi_det(1,1,i), list, n_elements, N_int)
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do ispin=1,2
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do j=1,n_elements(ispin)
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occupation( list(j,ispin) ) += c
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enddo
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enddo
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enddo
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end
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