dftd4_data_covrad Module


Uses

    • mctc_io_convert
    • mctc_io_symbols
    • mctc_env

Variables

Type Visibility Attributes Name Initial
real(kind=wp), private, parameter :: covalent_rad_2009(max_elem) = aatoau*[0.32_wp, 0.46_wp, 1.20_wp, 0.94_wp, 0.77_wp, 0.75_wp, 0.71_wp, 0.63_wp, 0.64_wp, 0.67_wp, 1.40_wp, 1.25_wp, 1.13_wp, 1.04_wp, 1.10_wp, 1.02_wp, 0.99_wp, 0.96_wp, 1.76_wp, 1.54_wp, 1.33_wp, 1.22_wp, 1.21_wp, 1.10_wp, 1.07_wp, 1.04_wp, 1.00_wp, 0.99_wp, 1.01_wp, 1.09_wp, 1.12_wp, 1.09_wp, 1.15_wp, 1.10_wp, 1.14_wp, 1.17_wp, 1.89_wp, 1.67_wp, 1.47_wp, 1.39_wp, 1.32_wp, 1.24_wp, 1.15_wp, 1.13_wp, 1.13_wp, 1.08_wp, 1.15_wp, 1.23_wp, 1.28_wp, 1.26_wp, 1.26_wp, 1.23_wp, 1.32_wp, 1.31_wp, 2.09_wp, 1.76_wp, 1.62_wp, 1.47_wp, 1.58_wp, 1.57_wp, 1.56_wp, 1.55_wp, 1.51_wp, 1.52_wp, 1.51_wp, 1.50_wp, 1.49_wp, 1.49_wp, 1.48_wp, 1.53_wp, 1.46_wp, 1.37_wp, 1.31_wp, 1.23_wp, 1.18_wp, 1.16_wp, 1.11_wp, 1.12_wp, 1.13_wp, 1.32_wp, 1.30_wp, 1.30_wp, 1.36_wp, 1.31_wp, 1.38_wp, 1.42_wp, 2.01_wp, 1.81_wp, 1.67_wp, 1.58_wp, 1.52_wp, 1.53_wp, 1.54_wp, 1.55_wp, 1.49_wp, 1.49_wp, 1.51_wp, 1.51_wp, 1.48_wp, 1.50_wp, 1.56_wp, 1.58_wp, 1.45_wp, 1.41_wp, 1.34_wp, 1.29_wp, 1.27_wp, 1.21_wp, 1.16_wp, 1.15_wp, 1.09_wp, 1.22_wp, 1.36_wp, 1.43_wp, 1.46_wp, 1.58_wp, 1.48_wp, 1.57_wp]

Covalent radii (taken from Pyykko and Atsumi, Chem. Eur. J. 15, 2009,
real(kind=wp), private, parameter :: covalent_rad_d3(max_elem) = 4.0_wp/3.0_wp*covalent_rad_2009

D3 covalent radii used to construct the coordination number
integer, private, parameter :: max_elem = 118

Interfaces

public interface get_covalent_rad

Covalent radii for DFT-D3 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


Functions

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