WannierMinimizerFD.h

/*-------------------------------------------------------------------
Copyright 2014 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
along with JDFTx.  If not, see <http://www.gnu.org/licenses/>.
-------------------------------------------------------------------*/

#ifndef JDFTX_WANNIER_WANNIERMINIMIZERFD_H
#define JDFTX_WANNIER_WANNIERMINIMIZERFD_H

#include <wannier/WannierMinimizer.h>

class WannierMinimizerFD : public WannierMinimizer
{
public:
        WannierMinimizerFD(const Everything& e, const Wannier& wannier);

        void initialize(int iSpin);
        double getOmega(bool grad);
        double getOmegaI(bool grad);
        WannierGradient precondition(const WannierGradient& grad);
        
        struct Edge
        {       double wb; 
                vector3<> b; 
                unsigned ik; 
                Kpoint point; 
                matrix M0; 
        };
        std::vector< std::vector<Edge> > edges;
        matrix kHelmholtzInv;
};

#endif //JDFTX_WANNIER_WANNIERMINIMIZERFD_H