erf.f90 File Reference

Provides a (standard) coordination number implementation for the CEH method. More...

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

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

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

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

Detailed Description

Provides a (standard) coordination number implementation for the CEH method.