dftd4_data_zeff Module


Uses


Variables

Type Visibility Attributes Name Initial
real(kind=wp), private, parameter :: effective_nuclear_charge(max_elem) = [1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 9, 10, 11, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 9, 10, 11, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26]

Effective nuclear charges from the def2-ECPs used for calculating the reference polarizibilities for DFT-D4.
integer, private, parameter :: max_elem = 118

Interfaces

public interface get_effective_charge

  • private elemental function get_effective_charge_num(num) result(zeff)

    Get effective nuclear charge for a given atomic number

    Arguments

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

    Atomic number

    Return Value real(kind=wp)

    Effective nuclear charge

  • private elemental function get_effective_charge_sym(sym) result(zeff)

    Get effective nuclear charge for a given element symbol

    Arguments

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

    Element symbol

    Return Value real(kind=wp)

    Effective nuclear charge


Functions

private elemental function get_effective_charge_num(num) result(zeff)

Get effective nuclear charge for a given atomic number

Arguments

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

Atomic number

Return Value real(kind=wp)

Effective nuclear charge

private elemental function get_effective_charge_sym(sym) result(zeff)

Get effective nuclear charge for a given element symbol

Arguments

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

Element symbol

Return Value real(kind=wp)

Effective nuclear charge