SCFparams.h

/*-------------------------------------------------------------------
Copyright 2013 Deniz Gunceler, 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_SCFPARAMS_H
#define JDFTX_ELECTRONIC_SCFPARAMS_H

#include <core/Util.h>
#include <core/PulayParams.h>
#include <vector>

struct SCFparams : public PulayParams
{
        int nEigSteps; 
        double eigDiffThreshold; 

        string historyFilename; 
        
        enum MixedVariable
        {       MV_Density, 
                MV_Potential 
        }
        mixedVariable; 
        
        double qKerker; 
        double qKappa; 
        
        bool verbose; 
        double mixFractionMag;  
        
        struct EigenShift
        {       int q; 
                int n; 
                double shift; 
                bool fromHOMO; 
        };
        std::vector<EigenShift> eigenShifts; 
        
        SCFparams()
        {       nEigSteps = 2; //for Davidson; the default for CG is 40 (and set by the command)
                eigDiffThreshold = 1e-8;
                mixedVariable = MV_Potential;
                qKerker = 0.8;
                qKappa = -1.;
                verbose = false;
                mixFractionMag = 1.5;
        }
};

#endif // JDFTX_ELECTRONIC_SCFPARAMS_H