mirror of
https://github.com/LCPQ/quantum_package
synced 2024-11-06 22:24:00 +01:00
24 lines
719 B
Fortran
24 lines
719 B
Fortran
|
subroutine get_occupation_from_dets(occupation, istate)
|
||
|
|
implicit none
|
||
|
|
double precision, intent(out) :: occupation(mo_tot_num)
|
||
|
|
integer, intent(in) :: istate
|
||
|
|
BEGIN_DOC
|
||
|
|
! Returns the average occupation of the MOs
|
||
|
|
END_DOC
|
||
|
|
integer :: i,j, ispin
|
||
|
|
integer :: list(N_int*bit_kind_size,2)
|
||
|
|
integer :: n_elements(2)
|
||
|
|
double precision :: c
|
||
|
|
|
||
|
|
occupation = 0.d0
|
||
|
|
do i=1,N_det
|
||
|
|
c = psi_coef(i,istate)*psi_coef(i,istate)
|
||
|
|
call bitstring_to_list_ab(psi_det(1,1,i), list, n_elements, N_int)
|
||
|
|
do ispin=1,2
|
||
|
|
do j=1,n_elements(ispin)
|
||
|
|
occupation( list(j,ispin) ) += c
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
end
|