Symmetries.h

/*-------------------------------------------------------------------
Copyright 2011 Ravishankar Sundararaman
Copyright 1996-2003 Sohrab Ismail-Beigi

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_SYMMETRIES_H
#define JDFTX_ELECTRONIC_SYMMETRIES_H

#include <electronic/common.h>
#include <core/matrix3.h>
#include <core/ScalarField.h>
#include <vector>
#include <list>

enum SymmetryMode {SymmetriesNone, SymmetriesAutomatic, SymmetriesManual}; 

class Symmetries
{
public:
        SymmetryMode mode; 

        Symmetries();
        ~Symmetries();
        void setup(const Everything& everything); 
        void setupMesh(); 
        
        std::vector<QuantumNumber> reduceKmesh(const std::vector<QuantumNumber>& qnums) const;
        
        void symmetrize(ScalarField&) const; 
        void symmetrize(IonicGradient&) const; 
        void symmetrizeSpherical(matrix&, const SpeciesInfo* specie) const; 
        const std::vector< matrix3<int> >& getMatrices() const; 
        const std::vector< matrix3<int> >& getMeshMatrices() const; 
        const std::vector<matrix>& getSphericalMatrices(int l, bool relativistic) const; 
        const std::vector<int>& getKpointInvertList() const; 
        const std::vector<std::vector<std::vector<int> > >& getAtomMap() const; 
        void printKmap(FILE* fp) const; 
        
        static matrix getSpinorRotation(const matrix3<>& rot); //calculate spinor rotation from Cartesian rotation matrix
private:
        const Everything* e;
        std::vector< matrix3<int> > sym; 
        std::vector< matrix3<int> > symMesh; 
        std::vector< std::vector<matrix> > symSpherical; 
        std::vector< std::vector<matrix> > symSpinAngle; 
        
        std::vector<int> kpointInvertList; 
        std::vector<unsigned long long> kmap; 
        friend struct CommandSymmetries;
        friend struct CommandSymmetryMatrix;
        friend struct CommandDebug;
        
        bool shouldPrintMatrices;
        bool shouldMoveAtoms;
        
        void calcSymmetries(); 
        
        std::vector< matrix3<int> > basisReduce(const std::vector< matrix3<int> >& symLattice, vector3<> offset=vector3<>()) const; 

        void sortSymmetries(); 
        void checkFFTbox(); 
        void checkSymmetries() const; 
        
        //Index map for scalar field (electron density, potential) symmetrization
        int *symmIndex, nSymmIndex;
        void initSymmIndex();
        
        //Atom maps:
        std::vector<std::vector<std::vector<int> > > atomMap;
        void initAtomMaps();
};

#endif // JDFTX_ELECTRONIC_SYMMETRIES_H