Everything.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_EVERYTHING_H
#define JDFTX_ELECTRONIC_EVERYTHING_H

#include <core/GridInfo.h>
#include <core/MinimizeParams.h>
#include <core/Coulomb.h>
#include <electronic/common.h>
#include <electronic/Control.h>
#include <electronic/Basis.h>
#include <electronic/IonInfo.h>
#include <electronic/Symmetries.h>
#include <electronic/ElecInfo.h>
#include <electronic/ElecVars.h>
#include <electronic/Energies.h>
#include <electronic/ExCorr.h>
#include <electronic/Dump.h>
#include <electronic/SCFparams.h>
#include <electronic/IonDynamicsParams.h>
#include <memory>

class Everything
{
public:
        Control cntrl;
        Dump dump;
        GridInfo gInfo;
        std::shared_ptr<GridInfo> gInfoWfns; //tighter grid sufficient for wavefunction operations
        std::vector<Basis> basis;
        IonInfo iInfo;
        Symmetries symm;
        Symmetries symmUnperturbed; //symmetries of unperturbed system in vibration calculations (symm is set to mode=SymmNone in these calculations)
        ExCorr exCorr; 
        std::vector<std::shared_ptr<ExCorr> > exCorrDiff; 
        std::shared_ptr<ExactExchange> exx; 
        ElecInfo eInfo;
        ElecVars eVars;
        Energies ener;
        
        MinimizeParams elecMinParams; 
        MinimizeParams ionicMinParams; 
        MinimizeParams fluidMinParams; 
        MinimizeParams latticeMinParams; 
        MinimizeParams inverseKSminParams; 
        IonDynamicsParams ionDynamicsParams; 
        SCFparams scfParams; 
        
        CoulombParams coulombParams; 
        std::shared_ptr<Coulomb> coulomb; 

        std::shared_ptr<VanDerWaals> vanDerWaals; 
        std::shared_ptr<Vibrations> vibrations; 

        void setup();
        void updateSupercell(bool force=false); 
};

#endif // JDFTX_ELECTRONIC_EVERYTHING_H