dftd4_data_en Module

Variables

Type	Visibility	Attributes		Name		Initial
integer,	private,	parameter	::	max_elem	=	118
real(kind=wp),	private,	parameter	::	pauling_en(max_elem)	=	[2.20_wp, 3.00_wp, 0.98_wp, 1.57_wp, 2.04_wp, 2.55_wp, 3.04_wp, 3.44_wp, 3.98_wp, 4.50_wp, 0.93_wp, 1.31_wp, 1.61_wp, 1.90_wp, 2.19_wp, 2.58_wp, 3.16_wp, 3.50_wp, 0.82_wp, 1.00_wp, 1.36_wp, 1.54_wp, 1.63_wp, 1.66_wp, 1.55_wp, 1.83_wp, 1.88_wp, 1.91_wp, 1.90_wp, 1.65_wp, 1.81_wp, 2.01_wp, 2.18_wp, 2.55_wp, 2.96_wp, 3.00_wp, 0.82_wp, 0.95_wp, 1.22_wp, 1.33_wp, 1.60_wp, 2.16_wp, 1.90_wp, 2.20_wp, 2.28_wp, 2.20_wp, 1.93_wp, 1.69_wp, 1.78_wp, 1.96_wp, 2.05_wp, 2.10_wp, 2.66_wp, 2.60_wp, 0.79_wp, 0.89_wp, 1.10_wp, 1.12_wp, 1.13_wp, 1.14_wp, 1.15_wp, 1.17_wp, 1.18_wp, 1.20_wp, 1.21_wp, 1.22_wp, 1.23_wp, 1.24_wp, 1.25_wp, 1.26_wp, 1.27_wp, 1.30_wp, 1.50_wp, 2.36_wp, 1.90_wp, 2.20_wp, 2.20_wp, 2.28_wp, 2.54_wp, 2.00_wp, 1.62_wp, 2.33_wp, 2.02_wp, 2.00_wp, 2.20_wp, 2.20_wp, 0.79_wp, 0.90_wp, 1.10_wp, 1.30_wp, 1.50_wp, 1.38_wp, 1.36_wp, 1.28_wp, 1.30_wp, 1.30_wp, 1.30_wp, 1.30_wp, 1.30_wp, 1.30_wp, 1.30_wp, 1.30_wp, 1.30_wp, 1.50_wp, 1.50_wp, 1.50_wp, 1.50_wp, 1.50_wp, 1.50_wp, 1.50_wp, 1.50_wp, 1.50_wp, 1.50_wp, 1.50_wp, 1.50_wp, 1.50_wp, 1.50_wp, 1.50_wp]	Pauling electronegativities, used for the covalent coordination number.

Interfaces

public interface get_electronegativity

• private elemental function get_electronegativity_num(num) result(en)

  Get electronegativity for a given atomic number

  Arguments

  Type	Intent	Optional	Attributes		Name
  integer,	intent(in)			::	num	Atomic number

  Return Value real(kind=wp)

  Electronegativity

• private elemental function get_electronegativity_sym(sym) result(en)

  Get electronegativity for a given element symbol

  Arguments

  Type	Intent	Optional	Attributes		Name
  character(len=*),	intent(in)			::	sym	Element symbol

  Return Value real(kind=wp)

  Electronegativity

Functions

private elemental function get_electronegativity_num(num) result(en)

Get electronegativity for a given atomic number

Arguments

Type	Intent	Optional	Attributes		Name
integer,	intent(in)			::	num	Atomic number

Return Value real(kind=wp)

Electronegativity

private elemental function get_electronegativity_sym(sym) result(en)

Get electronegativity for a given element symbol

Arguments

Type	Intent	Optional	Attributes		Name
character(len=*),	intent(in)			::	sym	Element symbol

Return Value real(kind=wp)

Electronegativity