mctc_ncoord_erf_dftd4 Module

@file mctc/ncoord/erf_en.f90 Provides an implementation for the CN as used dftd4 Coordination number implementation with single error function and EN-weighting for dftd4

Uses

Derived Types

type, public, extends(erf_ncoord_type) :: erf_dftd4_ncoord_type

Coordination number evaluator

Components

Type	Visibility	Attributes		Name		Initial
real(kind=wp),	public		::	cut	=	-1.0_wp	Cutoff for the maximum coordination number (negative value, no cutoff)
real(kind=wp),	public		::	cutoff			Radial cutoff for the coordination number
real(kind=wp),	public		::	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
real(kind=wp),	public,	allocatable	::	en(:)			Electronegativity
real(kind=wp),	public		::	kcn			Steepness of counting function
real(kind=wp),	public		::	norm_exp			Exponent of the distance normalization
real(kind=wp),	public,	allocatable	::	rcov(:)			Covalent radii

Type-Bound Procedures

procedure, public :: add_coordination_number_derivs	../../ Add CN derivative of an arbitrary function
procedure, public :: get_cn	../../ Obtains lattice information and calls get_coordination number
procedure, public :: get_coordination_number	../../ Decides whether the energy or gradient is calculated
procedure, public :: get_en_factor	../../ Evaluates pairwise electronegativity factor
procedure, public :: ncoord	../../ Evaluates the CN from the specific counting function
procedure, public :: ncoord_count	../../ Evaluates the error counting function
procedure, public :: ncoord_d	../../ Evaluates derivative of the CN from the specific counting function
procedure, public :: ncoord_dcount	../../ Evaluates the derivative of the error counting function

Subroutines

public subroutine new_erf_dftd4_ncoord(self, mol, kcn, cutoff, rcov, en, cut, norm_exp)

Arguments

Type	Intent	Optional	Attributes		Name
type(erf_dftd4_ncoord_type),	intent(out)			::	self	Coordination number container
type(structure_type),	intent(in)			::	mol	Molecular structure data
real(kind=wp),		optional		::	kcn	Steepness of counting function
real(kind=wp),	intent(in),	optional		::	cutoff	Real space cutoff
real(kind=wp),	intent(in),	optional		::	rcov(:)	Covalent radii
real(kind=wp),	intent(in),	optional		::	en(:)	Electronegativity
real(kind=wp),	intent(in),	optional		::	cut	Cutoff for the maximum coordination number
real(kind=wp),	intent(in),	optional		::	norm_exp	Exponent of the distance normalization