PulayParams.h

/*-------------------------------------------------------------------
Copyright 2015 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_CORE_PULAYPARAMS_H
#define JDFTX_CORE_PULAYPARAMS_H

#include <cstdio>

struct PulayParams
{
        FILE* fpLog; 
        const char* linePrefix; 
        const char* energyLabel; 
        const char* energyFormat; 

        int nIterations; 
        double energyDiffThreshold; 
        double residualThreshold; 

        int history; 
        double mixFraction;  
        double qMetric; 
        
        PulayParams()
        : fpLog(stdout), linePrefix("Pulay: "), energyLabel("E"), energyFormat("%22.15le"),
                nIterations(50), energyDiffThreshold(1e-8), residualThreshold(1e-7),
                history(10), mixFraction(0.5), qMetric(0.8)
        {
        }
};

#endif //JDFTX_CORE_PULAYPARAMS_H