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
the Free Software Foundation, either version 3 of the License, or
(at your option) any later version.

JDFTx 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
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-------------------------------------------------------------------*/

#ifndef JDFTX_ELECTRONIC_IONDYNAMICS_H
#define JDFTX_ELECTRONIC_IONDYNAMICS_H

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

class IonDynamics
{       
public:
        void run(); 
        IonDynamics(Everything& e) : e(e), totalMass(0.0), numberOfAtoms(0), imin(IonicMinimizer(e)){};
private:
        Everything& e;
        double initialPotentialEnergy;
        double kineticEnergy, potentialEnergy;
        double pressure, totalMomentumNorm;
        double totalMass; int numberOfAtoms;
        vector3<double> totalMomentum;
        
        IonicMinimizer imin; //Just to be able to call IonicMinimizer::step(). Doesn't minimize anything.

        // similar to the virtual functions of Minimizable:
        void step(const IonicGradient&, const double&);   
        double computeAcceleration(IonicGradient& accel); 
        bool report(double t);
        
        //Utility functions
        void velocitiesInit();       
        void computeMomentum();      
        void computePressure();      
        void computeKineticEnergy(); 
        void removeNetDriftVelocity(); 
        void removeNetAvgMomentum(); 
        void centerOfMassToOrigin(); 
};

#endif //JDFTX_ELECTRONIC_IONDYNAMICS_H