tblite_ncoord_type Module Reference

Declaration of base class for coordination number evalulations. More...

Data Types
interface	ncoord_count
	Abstract counting function. More...
type	ncoord_type
	Abstract base class for coordination number evaluator. More...

Functions/Subroutines
subroutine, public	get_coordination_number (self, mol, trans, cutoff, cn, dcndr, dcndl)
	Geometric fractional coordination number, supports exponential and error counting functions.

Detailed Description

Declaration of base class for coordination number evalulations.

Function/Subroutine Documentation

get_coordination_number()

subroutine, public tblite_ncoord_type::get_coordination_number	(	class(ncoord_type), intent(in)	self,
		type(structure_type), intent(in)	mol,
		real(wp), dimension(:, :), intent(in)	trans,
		real(wp), intent(in)	cutoff,
		real(wp), dimension(:), intent(out)	cn,
		real(wp), dimension(:, :, :), intent(out), optional	dcndr,
		real(wp), dimension(:, :, :), intent(out), optional	dcndl )

Geometric fractional coordination number, supports exponential and error counting functions.

Parameters

[in]	self	Coordination number container
[in]	mol	Molecular structure data
[in]	trans	Lattice points
[in]	cutoff	Real space cutoff
[out]	cn	Error function coordination number.
[out]	dcndr	Derivative of the CN with respect to the Cartesian coordinates.
[out]	dcndl	Derivative of the CN with respect to strain deformations.