Control.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_CONTROL_H
#define JDFTX_ELECTRONIC_CONTROL_H

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

enum BasisKdep { BasisKpointDep, BasisKpointIndep } ; 
static EnumStringMap<BasisKdep> kdepMap(BasisKpointDep, "kpoint-dependent", BasisKpointIndep, "single" );

enum ElecEigenAlgo { ElecEigenCG, ElecEigenDavidson };

class Control
{
public:
        bool fixed_H; 
        bool fixOccupied; 
        double occupiedThreshold; 
        bool cacheProjectors; 
        double davidsonBandRatio; 
        
        ElecEigenAlgo elecEigenAlgo; 
        BasisKdep basisKdep; 
        double Ecut, EcutRho; 
        
        bool dragWavefunctions; 
        vector3<> lattMoveScale; 
        
        int fluidGummel_nIterations; 
        double fluidGummel_Atol; 

        double overlapConditionThreshold; 
        int overlapCheckInterval; 
        
        bool shouldPrintEigsFillings; 
        bool shouldPrintEcomponents; 
        bool shouldPrintMuSearch; 
        bool shouldPrintKpointsBasis; 
        
        bool invertKS; 
        bool invertKS_nonlocal; 
        double invertKS_sigma; 
        string invertKS_chiGuessFilename; 
        
        bool scf; 
        bool convergeEmptyStates; 
        bool dumpOnly; 
        
        Control()
        :       fixed_H(false),
                fixOccupied(false), occupiedThreshold(0), cacheProjectors(true), davidsonBandRatio(1.1),
                elecEigenAlgo(ElecEigenDavidson), basisKdep(BasisKpointDep), Ecut(0), EcutRho(0), dragWavefunctions(true),
                fluidGummel_nIterations(10), fluidGummel_Atol(1e-5),
                overlapConditionThreshold(1.5), overlapCheckInterval(20),
                shouldPrintEigsFillings(false), shouldPrintEcomponents(false), shouldPrintMuSearch(false), shouldPrintKpointsBasis(false),
                invertKS(false), invertKS_nonlocal(true), invertKS_sigma(0.), scf(false), convergeEmptyStates(false), dumpOnly(false)
        {
        }
};
#endif // JDFTX_ELECTRONIC_CONTROL_H