Fex_LJ.h

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/*-------------------------------------------------------------------
Copyright 2014 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
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(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
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GNU General Public License for more details.

You should have received a copy of the GNU General Public License
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-------------------------------------------------------------------*/

#ifndef JDFTX_FLUID_FEX_LJ_H
#define JDFTX_FLUID_FEX_LJ_H


#include <fluid/Fex.h>
#include <fluid/Fmix.h>

void setLJatt(RadialFunctionG& kernel, const GridInfo& gInfo, double eps, double sigma);


class Fex_LJ : public Fex
{
public:

  Fex_LJ(const FluidMixture*, const FluidComponent*, double eps, double sigmaOverride = 0.0);
    virtual ~Fex_LJ();
        
        double compute(const ScalarFieldTilde* Ntilde, ScalarFieldTilde* Phi_Ntilde) const;
        double computeUniform(const double* N, double* Phi_N) const;
private:
        friend class Fmix_LJ; //allow Fmix_LJ to peek at eps and sigma to select coupling parameters
        double sigma;
        RadialFunctionG ljatt;
};

class Fmix_LJ : public Fmix
{
public:
        Fmix_LJ(FluidMixture*, std::shared_ptr<FluidComponent> fluid1, std::shared_ptr<FluidComponent> fluid2, double eps, double sigma);
        virtual ~Fmix_LJ();
        string getName() const;

        double compute(const ScalarFieldTildeArray& Ntilde, ScalarFieldTildeArray& Phi_Ntilde) const;
        double computeUniform(const std::vector<double>& N, std::vector<double>& Phi_N) const;
private:
        std::shared_ptr<FluidComponent> fluid1, fluid2;
        RadialFunctionG ljatt;
};

class Fmix_GaussianKernel : public Fmix
{
public:
        Fmix_GaussianKernel(FluidMixture*, std::shared_ptr<FluidComponent> fluid1, std::shared_ptr<FluidComponent> fluid2, double Esolv, double Rsolv);
        virtual ~Fmix_GaussianKernel();
        string getName() const;

        double compute(const ScalarFieldTildeArray& Ntilde, ScalarFieldTildeArray& Phi_Ntilde) const;
        double computeUniform(const std::vector<double>& N, std::vector<double>& Phi_N) const;
private:
        std::shared_ptr<FluidComponent> fluid1, fluid2;
        RadialFunctionG Ksolv; //shape function for interaction
        double Kmul; //prefactor to interaction
        
};

#endif // JDFTX_FLUID_FEX_LJ_H