DOS.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_ELECTRONIC_DOS_H
#define JDFTX_ELECTRONIC_DOS_H

#include <electronic/common.h>
#include <electronic/ElecInfo.h>
#include <core/vector3.h>

class DOS
{
public:
        
        
        struct Weight
        {       
                enum FillingMode
                {       Complete, 
                        Occupied, 
                };
                FillingMode fillingMode; 
                
                vector3<> Mhat; 
                
                enum Type
                {       Total, 
                        Slice, 
                        Sphere, 
                        AtomSlice, 
                        AtomSphere, 
                        File, 
                        Orbital, 
                        OrthoOrbital 
                };
                Type type; 
                
                vector3<int> direction; 
                
                vector3<> center; 
                double radius; 
                
                size_t specieIndex; 
                size_t atomIndex; 
                
                string filename; 
                
                struct OrbitalDesc
                {       int l, m, s; unsigned n; 
                        SpinType spinType; 
                        OrbitalDesc(int l=0, int m=0, int s=0, SpinType spinType=SpinNone) : l(l), m(m), s(s), n(0), spinType(spinType) {}
                        void parse(string desc); 
                        operator string() const; 
                        bool operator<(const OrbitalDesc&) const; 
                };
                OrbitalDesc orbitalDesc;
                
                string getDescription(const Everything&) const; 
        };
        
        std::vector<Weight> weights; 
        double Etol; 
        double Esigma; 
        
        DOS();
        void setup(const Everything&); 
        void dump(); 
private:
        const Everything* e;
};

#endif // JDFTX_ELECTRONIC_DOS_H