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31 lines
926 B
Fortran
31 lines
926 B
Fortran
subroutine get_occupation_from_dets(istate,occupation)
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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, norm_2
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ASSERT (istate > 0)
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ASSERT (istate <= N_states)
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occupation = 0.d0
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double precision, external :: u_dot_u
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norm_2 = 1.d0/u_dot_u(psi_coef(1,istate),N_det)
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do i=1,N_det
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c = psi_coef(i,istate)*psi_coef(i,istate)*norm_2
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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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ASSERT ( list(j,ispin) < mo_tot_num )
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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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