tblite_ncoord_erf_en Module Reference

Coordination number implementation with single error function and EN-weighting for the CEH method. More...

Data Types
type	erf_en_ncoord_type
	Coordination number evaluator. More...

Functions/Subroutines
subroutine, public	new_erf_en_ncoord (self, mol, kcn, cutoff, rcov, en)

Variables
real(wp), parameter	default_kcn = 2.65_wp
	Steepness of counting function (CEH)

Detailed Description

Coordination number implementation with single error function and EN-weighting for the CEH method.

Function/Subroutine Documentation

new_erf_en_ncoord()

subroutine, public tblite_ncoord_erf_en::new_erf_en_ncoord	(	type(erf_en_ncoord_type), intent(out)	self,
		type(structure_type), intent(in)	mol,
		real(wp), optional	kcn,
		real(wp), intent(in), optional	cutoff,
		real(wp), dimension(:), intent(in), optional	rcov,
		real(wp), dimension(:), intent(in), optional	en )

Parameters

[out]	self	Coordination number container
[in]	mol	Molecular structure data
	kcn	Steepness of counting function
[in]	cutoff	Real space cutoff
[in]	rcov	Covalent radii
[in]	en	Electronegativity

CN is directed due to the EN contribution i.e. contribution added to higher EN and removed from lower EN partner