mctc_data_covrad Module

@file mctc/data/covrad.f90 Provides covalent radii for all elements Covalent radii (taken from Pyykko and Atsumi, Chem. Eur. J. 15, 2009, 188-197), values for metals decreased by 10 %


Uses


Interfaces

public interface get_covalent_rad

Covalent radii for coordination number

  • 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