obtain_grid_position Function

public function obtain_grid_position(g, i, j_nuc, k_tr) result(r)

Arguments

Type IntentOptional Attributes Name
type(grid3d), intent(in) :: g
integer, intent(in) :: i

i-th grid point

integer, intent(in) :: j_nuc

j_nuc-th atom

integer, intent(in), optional :: k_tr

k-th closest point if periodic

Return Value real(kind=long), (3)

(x, y, z) of i-th grid point