set_refcn_num Subroutine

private pure subroutine set_refcn_num(cn, num)

Set the reference coordination numbers for an atomic number

Arguments

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

Reference coordination number
integer, intent(in) :: num

Atomic number

Source Code

pure subroutine set_refcn_num(cn, num)

   !> Reference coordination number
   real(wp), intent(out) :: cn(:)

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

   integer :: ref

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

end subroutine set_refcn_num