dftd4_data_wfpair Module


Uses


Variables

Type Visibility Attributes Name Initial
integer, private, parameter :: max_elem = 118
real(kind=wp), protected :: weight_factors(max_elem,max_elem)

Interfaces

public interface get_wfpair_val

Get pairwise CN weighting factors

  • private elemental function get_wfpair_val_num(numi, numj) result(wfpair)

    Get pairwise CN weighting factor for a given atomic number pair

    Arguments

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

    Atomic number i
    integer, intent(in) :: numj

    Atomic number i

    Return Value real(kind=wp)

    Pairwise CN weighting factor

  • private elemental function get_wfpair_val_sym(symi, symj) result(wfpair)

    Get pairwise CN weighting factor for a given element symbol pair

    Arguments

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

    Element symbol i
    character(len=*), intent(in) :: symj

    Element symbol j

    Return Value real(kind=wp)

    Pairwise CN weighting factor


Functions

private elemental function get_wfpair_val_num(numi, numj) result(wfpair)

Get pairwise CN weighting factor for a given atomic number pair

Arguments

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

Atomic number i
integer, intent(in) :: numj

Atomic number i

Return Value real(kind=wp)

Pairwise CN weighting factor

private elemental function get_wfpair_val_sym(symi, symj) result(wfpair)

Get pairwise CN weighting factor for a given element symbol pair

Arguments

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

Element symbol i
character(len=*), intent(in) :: symj

Element symbol j

Return Value real(kind=wp)

Pairwise CN weighting factor