ElecMinimizer.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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(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_ELECMINIMIZER_H
#define JDFTX_ELECTRONIC_ELECMINIMIZER_H

#include <electronic/common.h>
#include <electronic/ColumnBundle.h>
#include <electronic/matrix.h>
#include <core/Minimize.h>

struct ElecGradient
{       std::vector<ColumnBundle> Y; 
        std::vector<matrix> B;
        const ElecInfo* eInfo;
        
        void init(const Everything& e); 
        
        ElecGradient& operator*=(double alpha); 
};

//Functions required for minimize
void axpy(double alpha, const ElecGradient& x, ElecGradient& y); 
double dot(const ElecGradient& x, const ElecGradient& y); 
ElecGradient clone(const ElecGradient& x); 
void randomize(ElecGradient& x); 

class ElecMinimizer : public Minimizable<ElecGradient>
{
        Everything& e;
        ElecVars& eVars;
        ElecInfo& eInfo;
        ElecGradient Kgrad;
        double Knorm;
public:
        ElecMinimizer(Everything& e);
        
        //Virtual functions from Minimizable:
        void step(const ElecGradient& dir, double alpha);
        double compute(ElecGradient* grad);
        ElecGradient precondition(const ElecGradient& grad);
        bool report(int iter);
        void constrain(ElecGradient&);
        double sync(double x) const; 
};

void bandMinimize(Everything& e); 
void elecMinimize(Everything& e); 
void elecFluidMinimize(Everything& e); 
void convergeEmptyStates(Everything& e); 

#endif // JDFTX_ELECTRONIC_ELECMINIMIZER_H