gfn.f90 File Reference

Provides a coordination number implementation with double exponential counting function. More...

Data Types
type	tblite_ncoord_gfn::gfn_ncoord_type
	Coordination number evaluator. More...

Modules
module	tblite_ncoord_gfn
	Coordination number implementation using a double exponential counting function.

Functions/Subroutines
subroutine, public	tblite_ncoord_gfn::new_gfn_ncoord (self, mol, cutoff, rcov)

Variables
real(wp), parameter	tblite_ncoord_gfn::ka = 10.0_wp
	Steepness of first counting function.

Detailed Description

Provides a coordination number implementation with double exponential counting function.