get_covalent_rad Interface

public interface get_covalent_rad

Covalent radii for DFT-D3 coordination number


Module Procedures

private elemental function get_covalent_rad_num(num) result(rad)

Get covalent radius for a given atomic number

Arguments

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

Atomic number

Return Value real(kind=wp)

Covalent radius

private elemental function get_covalent_rad_sym(sym) result(rad)

Get covalent radius for a given element symbol

Arguments

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

Element symbol

Return Value real(kind=wp)

Covalent radius