get_effective_charge_num Function

private elemental function get_effective_charge_num(num) result(zeff)

Get effective nuclear charge for a given atomic number

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	num	Atomic number

Return Value real(kind=wp)

Effective nuclear charge

Source Code

elemental function get_effective_charge_num(num) result(zeff)

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

   !> Effective nuclear charge
   real(wp) :: zeff

   if (num > 0 .and. num <= size(effective_nuclear_charge)) then
      zeff = effective_nuclear_charge(num)
   else
      zeff = 0.0_wp
   end if

end function get_effective_charge_num