tblite_ncoord_gfn Module Reference

Coordination number implementation using a double exponential counting function. More...

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

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

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

Detailed Description

Coordination number implementation using a double exponential counting function.

Function/Subroutine Documentation

new_gfn_ncoord()

subroutine, public tblite_ncoord_gfn::new_gfn_ncoord	(	type(gfn_ncoord_type), intent(out)	self,
		type(structure_type), intent(in)	mol,
		real(wp), intent(in), optional	cutoff,
		real(wp), dimension(:), intent(in), optional	rcov )

Parameters

[out]	self	Coordination number container
[in]	mol	Molecular structure data
[in]	cutoff	Real space cutoff
[in]	rcov	Covalent radii