tblite_ncoord_erf Module Reference

Coordination number implementation with single error function for the CEH and GP3-xTB methods. More...

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

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

Variables
real(wp), parameter	default_kcn = 3.15_wp
	Steepness of counting function (CEH)

Detailed Description

Coordination number implementation with single error function for the CEH and GP3-xTB methods.

Function/Subroutine Documentation

new_erf_ncoord()

subroutine, public tblite_ncoord_erf::new_erf_ncoord	(	type(erf_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 )

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