Energies.h

/*-------------------------------------------------------------------
Copyright 2011 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_ENERGIES_H
#define JDFTX_ELECTRONIC_ENERGIES_H

#include <electronic/common.h>
#include <core/EnergyComponents.h>

struct Energies
{
        EnergyComponents E; 
        
        double TS; 
        double F() const { return double(E)-TS; } 
        
        double muN; 
        double G() const { return F()-muN; } 
        
        double Eband; 
        
        Energies(); 
        void print(FILE* fp=globalLog) const; 
};

double relevantFreeEnergy(const Everything&); 
const char* relevantFreeEnergyName(const Everything&); 

void print_Hsub_eigs(const Everything&); 


#endif // JDFTX_ELECTRONIC_ENERGIES_H