IonDynamics.h

/*-------------------------------------------------------------------
Copyright 2011 Ravishankar Sundararaman

This file is part of JDFTx.

JDFTx is free software: you can redistribute it and/or modify
it under the terms of the GNU General Public License as published by
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JDFTx is distributed in the hope that it will be useful,
but WITHOUT ANY WARRANTY; without even the implied warranty of
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GNU General Public License for more details.

You should have received a copy of the GNU General Public License
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-------------------------------------------------------------------*/

#ifndef JDFTX_ELECTRONIC_IONDYNAMICS_H
#define JDFTX_ELECTRONIC_IONDYNAMICS_H

#include <electronic/common.h>
#include <electronic/IonicMinimizer.h>
#include <core/vector3.h>
#include <core/matrix3.h>
#include <vector>

struct IonDynamics
{       Everything& e;
        double initialPotentialEnergy;
        double kineticEnergy, potentialEnergy;
        double pressure, totalMomentumNorm;
        double totalMass; int numberOfAtoms;
        vector3<> totalMomentum;
        
        IonicMinimizer imin; //Just to be able to call IonicMinimizer::step(). Doesn't minimize anything.

        IonDynamics(Everything& e) : e(e), totalMass(0.0), numberOfAtoms(0), imin(IonicMinimizer(e)){};
        //Virtual functions from Minimizable:
        void step(const IonicGradient&,const double&);
        void velocitiesInit();
        double computeAcceleration(IonicGradient&); 
        void computeMomentum(); 
        void computePressure(); 
        void computeKineticEnergy();
        bool report(double t);
        
        void run(); 
        
};

#endif //JDFTX_ELECTRONIC_IONDYNAMICS_H