MinimizeParams.h

/*-------------------------------------------------------------------
Copyright 2011 Ravishankar Sundararaman, Kendra Letchworth Weaver

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_MINIMIZEPARAMS_H
#define JDFTX_CORE_MINIMIZEPARAMS_H

#include <cstdio>


struct MinimizeParams
{
        enum DirectionUpdateScheme
        {       PolakRibiere, 
                FletcherReeves, 
                HestenesStiefel, 
                LBFGS, 
                SteepestDescent 
        } dirUpdateScheme;

        enum LinminMethod
        {       DirUpdateRecommended, 
                Relax, 
                Quad, 
                CubicWolfe 
        } linminMethod;

        int nIterations; 
        int nDim; 
        int history; 
        FILE* fpLog; 
        const char* linePrefix; 
        const char* energyLabel; 
        const char* energyFormat; 
        double knormThreshold; 
        double energyDiffThreshold; 
        int nEnergyDiff; 
        
        double alphaTstart; 
        double alphaTmin; 
        bool updateTestStepSize; 

        double alphaTreduceFactor; 
        double alphaTincreaseFactor; 
        int nAlphaAdjustMax; 

        double wolfeEnergy; 
        double wolfeGradient; 
        
        bool fdTest; 
        
        MinimizeParams() 
        : dirUpdateScheme(PolakRibiere), linminMethod(DirUpdateRecommended),
                nIterations(100), nDim(1), history(15), fpLog(stdout),
                linePrefix("CG\t"), energyLabel("E"), energyFormat("%22.15le"),
                knormThreshold(0), energyDiffThreshold(0), nEnergyDiff(2),
                alphaTstart(1.0), alphaTmin(1e-10), updateTestStepSize(true),
                alphaTreduceFactor(0.1), alphaTincreaseFactor(3.0), nAlphaAdjustMax(3),
                wolfeEnergy(1e-4), wolfeGradient(0.9),
                fdTest(false) {}
};


#endif // JDFTX_CORE_MINIMIZEPARAMS_H