get_vdw_rad Interface

public interface get_vdw_rad

Module Procedures

private elemental function get_vdw_rad_sym(sym) result(rad)

Get van-der-Waals radius for a single element symbol

Arguments

Type IntentOptional Attributes Name
character(len=*), intent(in) :: sym

Element symbol

Return Value real(kind=wp)

Van-der-Waals radius

private elemental function get_vdw_rad_pair_sym(sym1, sym2) result(rad)

Get van-der-Waals radius for a pair of element symbols

Arguments

Type IntentOptional Attributes Name
character(len=*), intent(in) :: sym1

Element symbol
character(len=*), intent(in) :: sym2

Element symbol

Return Value real(kind=wp)

Van-der-Waals radius

private elemental function get_vdw_rad_num(num) result(rad)

Get van-der-Waals radius for a single atomic number

Arguments

Type IntentOptional Attributes Name
integer, intent(in) :: num

Atomic number

Return Value real(kind=wp)

Van-der-Waals radius

private elemental function get_vdw_rad_pair_num(num1, num2) result(rad)

Get van-der-Waals radius for a pair of atomic numbers

Arguments

Type IntentOptional Attributes Name
integer, intent(in) :: num1

Atomic number
integer, intent(in) :: num2

Atomic number

Return Value real(kind=wp)

Van-der-Waals radius