get_occ_neighbors Function

public function get_occ_neighbors(ilut, orb) result(occ_neighbors)

Arguments

Type IntentOptional Attributes Name
integer(kind=n_int), intent(in) :: ilut(0:NIfTot)
integer, intent(in) :: orb

Return Value real(kind=dp)


Contents

Source Code


Source Code

    function get_occ_neighbors(ilut, orb) result(occ_neighbors)
        integer(n_int), intent(in) :: ilut(0:NIfTot)
        integer, intent(in) :: orb
        real(dp) :: occ_neighbors
#ifdef DEBUG_
        character(*), parameter :: this_routine = "get_occ_neighbors"
#endif
        integer, allocatable :: neighbors(:)
        integer :: i

        ASSERT(associated(lat))

        ! orb is given as a spatial orbital!

        neighbors = lat%get_neighbors(orb)

        occ_neighbors = 0.0_dp
        do i = 1, size(neighbors)
            ! check both spinorbitals
            if (IsOcc(ilut, 2 * neighbors(i))) occ_neighbors = occ_neighbors + 1.0_dp
            if (IsOcc(ilut, 2 * neighbors(i) - 1)) occ_neighbors = occ_neighbors + 1.0_dp
        end do

    end function get_occ_neighbors