erf_en.f90 File Reference

Provides an implementation for the electronegativity-weighted CN as used in the CEH method. More...

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

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

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

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

Detailed Description

Provides an implementation for the electronegativity-weighted CN as used in the CEH method.