// EMTDefaultParameterProvider.h -- provides the default EMT parameters.
//
// Copyright (C) 2001-2011 Jakob Schiotz and Center for Individual
// Nanoparticle Functionality, Department of Physics, Technical
// University of Denmark. Email: schiotz@fysik.dtu.dk
//
// This file is part of Asap version 3.
// Asap is released under the GNU Lesser Public License (LGPL) version 3.
// However, the parts of Asap distributed within the OpenKIM project
// (including this file) are also released under the Common Development
// and Distribution License (CDDL) version 1.0.
//
// This program is free software: you can redistribute it and/or
// modify it under the terms of the GNU Lesser General Public License
// version 3 as published by the Free Software Foundation. Permission
// to use other versions of the GNU Lesser General Public License may
// granted by Jakob Schiotz or the head of department of the
// Department of Physics, Technical University of Denmark, as
// described in section 14 of the GNU General Public License.
//
// This program is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
// GNU General Public License for more details.
//
// You should have received a copy of the GNU General Public License
// and the GNU Lesser Public License along with this program. If not,
// see .
#ifndef _EMTDEFAULTPARAMETERPROVIDER_H
#define _EMTDEFAULTPARAMETERPROVIDER_H
#include "EMTParameterProvider.h"
#include
using std::vector;
namespace ASAPSPACE {
class EMTDefaultParameterProvider : public EMTParameterProvider
{
public:
EMTDefaultParameterProvider();
virtual ~EMTDefaultParameterProvider();
virtual string GetName() const {return "EMTDefaultParameterProvider";}
virtual const emt_parameters *GetParameters(int element);
virtual void CalcGammaEtc();
// Can the cutoff be made element-dependent?
virtual double GetCutoffDistance() {return cutoff;}
virtual double GetListCutoffDistance() {return cutoff * listcutofffactor;}
virtual double GetMaxListCutoffDistance(); // Max value, useful before initialization.
virtual double GetCutoffSlope() {return cutslope;}
// The potential delegates GetLengthScale to the provider.
// What should be done for multiple elements?
virtual double GetLengthScale() {return params[0]->lengthscale;}
virtual int GetNumberOfElements() {return params.size();}
virtual const TinyDoubleMatrix *GetChi() {return chi;}
virtual void Debug();
protected:
virtual emt_parameters *GetNewParameters(int element);
virtual void calc_cutoff();
virtual void calc_gammas();
virtual void calc_chi();
std::vector params;
TinyDoubleMatrix *chi;
double maxseq;
double cutoff;
double cutslope;
double listcutofffactor;
// Two constants: the last shell included in interaction range, and in nb list
static const int shell0;
static const int shell1;
// The length unit original used by EMT
static const double bohr;
};
} // end namespace
#endif // ! _EMTDEFAULTPARAMETERPROVIDER_H