dftd3_data_vdwrad Module


Uses


Interfaces

public interface get_vdw_rad

  • 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