Dump.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_DUMP_H
#define JDFTX_ELECTRONIC_DUMP_H

#include <electronic/common.h>
#include <electronic/matrix.h>
#include <core/ScalarField.h>
#include <set>
#include <memory>

enum DumpFrequency
{       DumpFreq_End, 
        DumpFreq_Electronic, 
        DumpFreq_Fluid, 
        DumpFreq_Ionic, 
        DumpFreq_Lattice, 
        DumpFreq_Gummel, 
        DumpFreq_Dynamics, 
        DumpFreq_Delim  //special value used as a delimiter during command processing
        
};

enum DumpVariable { DumpAll, DumpNone, DumpState, //All, none or only those required to restart calculation
        DumpIonicPositions, DumpForces, DumpLattice, DumpIonicDensity, //Ionic positions, Forces, Lattice vectors, Nuclear charge density
        DumpElecDensity, DumpElecDensityAccum, DumpCoreDensity, DumpKEdensity, DumpFluidDensity, // electronic valence, core and KE densities, fluid densities
        DumpDvac, DumpDfluid, DumpDtot, //electrostatic potential of explicit system, fluid system, total
        DumpVcavity, DumpVfluidTot, //cavity potential of fluid, net electron potential due to fluid (electrostatic+cavity)
        DumpVlocps, DumpVscloc, DumpBandEigs, DumpEigStats, DumpFillings, DumpRhoAtom,
        DumpEcomponents, DumpExcCompare,
        DumpBoundCharge, DumpSolvationRadii, DumpQMC, DumpOcean, DumpRealSpaceWfns, DumpFluidDebug, DumpSlabEpsilon, DumpChargedDefect,
        DumpDOS, DumpPolarizability, DumpElectronScattering, DumpSIC, DumpDipole, DumpStress, DumpExcitations,
        DumpMomenta, DumpSymmetries, DumpKpoints, DumpGvectors, DumpOrbitalDep, DumpXCanalysis, DumpEresolvedDensity, DumpFermiDensity,
        DumpDelim, //special value used as a delimiter during command processing
};


class Dump : public std::set<std::pair<DumpFrequency,DumpVariable> >
{
public:
        Dump();
        void setup(const Everything&);
        
        void operator()(DumpFrequency freq, int iter);
        
        string getFilename(string varName) const;
        
        bool checkInterval(DumpFrequency freq, int iter) const;
        
        std::shared_ptr<class DOS> dos; 
        std::shared_ptr<struct Polarizability> polarizability; 
        std::shared_ptr<struct ElectronScattering> electronScattering; 
        std::vector< std::pair<double,double> > densityErange; 
        std::vector<double> fermiDensityLevels; 
        std::shared_ptr<struct SlabEpsilon> slabEpsilon; 
        std::shared_ptr<struct ChargedDefect> chargedDefect; 
        bool potentialSubtraction; 
private:
        const Everything* e;
        string format; 
        string stamp; 
        std::map<DumpFrequency,int> interval; 
        friend struct CommandDump;
        friend struct CommandDumpName;
        friend struct CommandDumpInterval;
        void dumpQMC(); 
        void dumpOcean(); 
        void dumpRsol(ScalarField nbound, string fname);
};

namespace Moments{void rn_pow_x(int i, vector3<> r, int dir, matrix3<> R, double moment, vector3<> r0, double* rx);}

#endif // JDFTX_ELECTRONIC_DUMP_H