set_refq_gfn2_num Subroutine

private pure subroutine set_refq_gfn2_num(q, num)

Set the reference partial charges for an atomic number

Arguments

Type IntentOptional Attributes Name
real(kind=wp), intent(out) :: q(:)

Reference partial charge
integer, intent(in) :: num

Atomic number

Source Code

pure subroutine set_refq_gfn2_num(q, num)

   !> Reference partial charge
   real(wp), intent(out) :: q(:)

   !> Atomic number
   integer, intent(in) :: num

   integer :: ref

   q(:) = 0.0_wp
   if (num > 0 .and. num <= size(refn)) then
      ref = get_nref(num)
      q(:ref) = refq(:ref, num)
   end if

end subroutine set_refq_gfn2_num