FluidSolver.h

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

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
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JDFTx is distributed in the hope that it will be useful,
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MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
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You should have received a copy of the GNU General Public License
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#ifndef JDFTX_ELECTRONIC_FLUIDSOLVER_H
#define JDFTX_ELECTRONIC_FLUIDSOLVER_H


#include <core/ScalarField.h>
#include <fluid/FluidSolverParams.h>
#include <electronic/IonicMinimizer.h>

struct FluidSolver
{
        const Everything& e;
        const GridInfo& gInfo; //relevant gInfo for fluid (uses embedded grid when coulomb truncation is enabled)
        const FluidSolverParams& fsp;
        double epsBulk, epsInf; 
        double k2factor; 
        std::vector<std::vector< vector3<> > > atpos; 
        
        FluidSolver(const Everything &e, const FluidSolverParams& fsp);
        virtual ~FluidSolver() {}

        double ionWidthMuCorrection() const; 

        //Whether a gummel loop is in use
        inline bool useGummel() const
        {       switch(fsp.solveFrequency)
                {       case FluidFreqGummel: return true;
                        case FluidFreqInner: return false;
                        default: return prefersGummel(); //pick by fluid type
                }
        }
        
        void set(const ScalarFieldTilde& rhoExplicitTilde, const ScalarFieldTilde& nCavityTilde);

        double get_Adiel_and_grad(ScalarFieldTilde* Adiel_rhoExplicitTilde=0, ScalarFieldTilde* Adiel_nCavityTilde=0, IonicGradient* extraForces=0, bool electricOnly=false) const;

        virtual double bulkPotential() {return 0.0;}

        virtual void dumpDensities(const char* filenamePattern) const {};

        virtual void dumpDebug(const char* filenamePattern) const {};

        //------------Fluid solver implementations must provide these pure virtual functions

        virtual bool prefersGummel() const=0;

        virtual void loadState(const char* filename)=0;

        virtual void saveState(const char* filename) const=0;

        virtual void minimizeFluid()=0;
        
protected:
        virtual void set_internal(const ScalarFieldTilde& rhoExplicitTilde, const ScalarFieldTilde& nCavityTilde)=0;

        virtual double get_Adiel_and_grad_internal(ScalarFieldTilde& Adiel_rhoExplicitTilde, ScalarFieldTilde& Adiel_nCavityTilde, IonicGradient* extraForces, bool electricOnly) const =0;
};

FluidSolver* createFluidSolver(const Everything& e, const FluidSolverParams& params);

#endif // JDFTX_ELECTRONIC_FLUIDSOLVER_H