Vibrations.h

/*-------------------------------------------------------------------
Copyright 2013 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,
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#ifndef JDFTX_ELECTRONIC_VIBRATIONS_H
#define JDFTX_ELECTRONIC_VIBRATIONS_H

#include <electronic/common.h>
#include <core/vector3.h>
#include <core/VectorField.h>

class Vibrations
{
public:
        double dr; 
        bool centralDiff; 
        bool useConstraints; 
        bool translationSym; 
        bool rotationSym; 
        double omegaMin; 
        double T; 
        double omegaResolution; 
        
        Vibrations();
        void setup(Everything* e);
        void calculate();
        
private:
        Everything* e;
        vector3<> getSplit() const; //get optimum latttice coordinates for splitting periodicity in a molecular geometry
        IonicGradient getCMcoords() const; //get cartesian coordinates of all atoms relative to molecule center of mass
        VectorField Ptest; //vector field that measures dipole moment in lattice coordinates
        vector3<> getPel() const; //get electronic dipole moment at current state in cartesian coordinates
};

#endif //JDFTX_ELECTRONIC_VIBRATIONS_H