tblite_ncoord_type::ncoord_type Type Reference

Abstract base class for coordination number evaluator. More...

Inheritance diagram for tblite_ncoord_type::ncoord_type:

Public Member Functions
procedure	get_cn (self, mol, cn, dcndr, dcndl)
	Obtains lattice information and calls get_coordination number.
procedure	get_coordination_number (self, mol, trans, cutoff, cn, dcndr, dcndl)
	Decides whether the energy or gradient is calculated.
procedure	ncoord (self, mol, trans, cutoff, cn)
	Evaluates the CN from the specific counting function.
procedure	ncoord_d (self, mol, trans, cutoff, cn, dcndr, dcndl)
	Evaluates derivative of the CN from the specific counting function.
procedure(ncoord_count), deferred	ncoord_count (self, mol, izp, jzp, r)
	Evaluates the counting function (exp, erf, ...)
procedure(ncoord_dcount), deferred	ncoord_dcount (self, mol, izp, jzp, r)
	Evaluates the derivative of the counting function (exp, erf, ...)

Data Fields
real(wp)	cutoff
real(wp)	kcn
	Steepness of counting function.
real(wp)	directed_factor
	Factor determining whether the CN is evaluated with direction if +1 the CN contribution is added equally to both partners if -1 (i.e. with the EN-dep.) it is added to one and subtracted from the other.

Detailed Description

Abstract base class for coordination number evaluator.

Member Function/Subroutine Documentation

get_cn()

procedure tblite_ncoord_type::ncoord_type::get_cn	(	class(ncoord_type), intent(in)	self,
		type(structure_type), intent(in)	mol,
		real(wp), dimension(:), intent(out)	cn,
		real(wp), dimension(:, :, :), intent(out), optional	dcndr,
		real(wp), dimension(:, :, :), intent(out), optional	dcndl )

Obtains lattice information and calls get_coordination number.

Parameters

[in]	self	Coordination number container
[in]	mol	Molecular structure data
[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.

get_coordination_number()

procedure tblite_ncoord_type::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 )

Decides whether the energy or gradient is calculated.

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.

ncoord()

procedure tblite_ncoord_type::ncoord_type::ncoord	(	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 )

Evaluates the CN from the specific counting function.

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.

ncoord_count()

procedure(ncoord_count), deferred tblite_ncoord_type::ncoord_type::ncoord_count ( class(ncoord_type), intent(in) self, type(structure_type), intent(in) mol, integer, intent(in) izp, integer, intent(in) jzp, real(wp), intent(in) r )

pure virtual

Evaluates the counting function (exp, erf, ...)

Parameters

[in]	self	Instance of coordination number container
[in]	mol	Molecular structure data
[in]	izp	Atom i index
[in]	jzp	Atom j index
[in]	r	Current distance.

ncoord_d()

procedure tblite_ncoord_type::ncoord_type::ncoord_d	(	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)	dcndr,
		real(wp), dimension(:, :, :), intent(out)	dcndl )

Evaluates derivative of the CN from the specific counting function.

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.

ncoord_dcount()

procedure(ncoord_dcount), deferred tblite_ncoord_type::ncoord_type::ncoord_dcount ( class(ncoord_type), intent(in) self, type(structure_type), intent(in) mol, integer, intent(in) izp, integer, intent(in) jzp, real(wp), intent(in) r )

pure virtual

Evaluates the derivative of the counting function (exp, erf, ...)

Parameters

[in]	self	Instance of coordination number container
[in]	mol	Molecular structure data
[in]	izp	Atom i index
[in]	jzp	Atom j index
[in]	r	Current distance.

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The documentation for this type was generated from the following file:

• /home/runner/work/tblite/tblite/src/tblite/ncoord/type.f90