dftd3_data_r4r2 Module


Uses

    • mctc_io_convert
    • mctc_io_symbols
    • mctc_env

Interfaces

public interface get_r4r2_val

Get r4/r2 expectation value

  • private elemental function get_r4r2_val_num(num) result(rad)

    Get r4/r2 expectation value for a given atomic number

    Arguments

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

    Atomic number

    Return Value real(kind=wp)

    r4/r2 expectation value

  • private elemental function get_r4r2_val_sym(sym) result(rad)

    Get r4/r2 expectation value for a given element symbol

    Arguments

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

    Element symbol

    Return Value real(kind=wp)

    r4/r2 expectation value