BandMinimizer.h

/*-------------------------------------------------------------------
Copyright 2013 Deniz Gunceler

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
along with JDFTx.  If not, see <http://www.gnu.org/licenses/>.
-------------------------------------------------------------------*/

#ifndef JDFTX_ELECTRONIC_BANDMINIMIZER_H
#define JDFTX_ELECTRONIC_BANDMINIMIZER_H

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

class BandMinimizer : public Minimizable<ColumnBundle>
{       
        public:
                BandMinimizer(Everything& e, int qActive, bool precond=true);
        
                double compute(ColumnBundle* grad);
                void step(const ColumnBundle& dir, double alpha);
                ColumnBundle precondition(const ColumnBundle& grad);
                bool report(int iter);
                void constrain(ColumnBundle&);
                
                int qActive;  

                ColumnBundle Kgrad; 
        private:
                Everything& e;
                ElecVars& eVars;
                bool precond;   
};

#endif