SaLSA.h

/*-------------------------------------------------------------------
Copyright 2012 Ravishankar Sundararaman

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_SALSA_H
#define JDFTX_ELECTRONIC_SALSA_H

#include <fluid/PCM.h>
#include <core/Minimize.h>

class SaLSA : public PCM, public LinearSolvable<ScalarFieldTilde>
{
public:
        SaLSA(const Everything& e, const FluidSolverParams& fsp); 
    virtual ~SaLSA();
        bool prefersGummel() const { return false; }

        ScalarFieldTilde chi(const ScalarFieldTilde&) const; 
        ScalarFieldTilde hessian(const ScalarFieldTilde&) const; 
        ScalarFieldTilde precondition(const ScalarFieldTilde&) const; 
        double sync(double x) const; 

        void minimizeFluid(); 
        void loadState(const char* filename); 
        void saveState(const char* filename) const; 
        void dumpDensities(const char* filenamePattern) const; 

protected:
        void set_internal(const ScalarFieldTilde& rhoExplicitTilde, const ScalarFieldTilde& nCavityTilde);
        double get_Adiel_and_grad_internal(ScalarFieldTilde& grad_rhoExplicitTilde, ScalarFieldTilde& grad_nCavityTilde, IonicGradient* extraForces, bool electricOnly) const;

private:
        std::vector< std::shared_ptr<struct MultipoleResponse> > response; //array of multipolar components in chi
        int rStart, rStop; //MPI division of response array
        RadialFunctionG chi0eff; //effective weight function (l=0) for charge neutrality constraint
        RadialFunctionG nFluid; //electron density model for the fluid
        RadialFunctionG Kkernel; ScalarField epsInv; //for preconditioner
        ScalarFieldArray siteShape; //shape functions for sites
};

#endif // JDFTX_ELECTRONIC_SALSA_H