Wannier.h

/*-------------------------------------------------------------------
Copyright 2012 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_WANNIER_H
#define JDFTX_WANNIER_WANNIER_H

#include <core/MinimizeParams.h>
#include <electronic/Everything.h>
#include <electronic/DOS.h>
#include <memory>

class Wannier
{
public:
        Wannier();
        void setup(const Everything& everything);
        
        struct AtomicOrbital
        {       vector3<> r; 
                double a; 
                int sp, atom; 
                int numericalOrbIndex; 
                DOS::Weight::OrbitalDesc orbitalDesc; 
                double coeff; 
        };
        struct TrialOrbital : public std::vector<AtomicOrbital>
        {       bool pinned;
                vector3<> rCenter;
                TrialOrbital() : pinned(false) {}
        };
        std::vector<TrialOrbital> trialOrbitals; 
        bool needAtomicOrbitals;
        
        enum LocalizationMeasure
        {       LM_FiniteDifference,
                LM_RealSpace
        }
        localizationMeasure;
        bool precond; //whether to precondition minimize
        
        int bStart; //index of lowest band included in Wannier determination (used only when no energy windows)
        double eOuterMin, eOuterMax; 
        double eInnerMin, eInnerMax; 
        bool outerWindow, innerWindow; 
        
        int nFrozen; string frozenUfilename; 
        int nCenters; 
        
        bool saveWfns; 
        bool saveWfnsRealSpace; 
        bool saveMomenta; 
        bool loadRotations; 
        string initFilename, dumpFilename; 
        
        string numericalOrbitalsFilename; 
        vector3<> numericalOrbitalsOffset; 
        
        vector3<int> phononSup; 
        
        void saveMLWF(); 
        
        enum FilenameType
        {       FilenameInit,
                FilenameDump
        };
        string getFilename(FilenameType fnType, string varName, int* spin=0) const; 
        
private:
        const Everything* e;
        MinimizeParams minParams;
        std::shared_ptr<class WannierMinimizer> wmin; 
        friend class WannierMinimizer;
        friend struct CommandWannierMinimize;
};

struct WannierEverything : public Everything
{       Wannier wannier;
        void setup();
};

#endif // JDFTX_WANNIER_WANNIER_H