QCEnergies.hpp

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00001 //*****************************************************************************//
00002 //                                                                             //
00003 //   Copyright (c) 2001                                                        //
00004 //      INRIA                                                                  //
00005 //      54600 VILLERS LES NANCY                                                //
00006 //      France                                                                 //
00007 //                                                                             //
00008 //*****************************************************************************//
00009 //                                                                             //
00010 //               *** NOTICE OF PROPRIETARY INFORMATION ***                     //
00011 //                                                                             //
00012 // The information contained in this file is considered proprietary and the    //
00013 // exclusive property of  INRIA. This information may not be disclosed,        //
00014 // duplicated or used, in whole or in part, for  any purpose  whatsoever       //
00015 // without express written authorization from INRIA                            //
00016 //                                                                             //
00017 //*****************************************************************************//
00018 
00019 
00020 #ifndef QC_ENERGIES_H_
00021 #define QC_ENERGIES_H_
00022 
00023 
00024 #include "QCCommon.hpp"
00025 
00026 
00027 
00035 class QCEnergies
00036 {
00038 public:
00039 
00040 
00044   QCFloat getEnergy (void)          const { return energy; }
00045   QCFloat getElecEnergy (void)      const { return elecEnergy; }
00046   QCFloat getDeltaElecEnergy (void) const { return elecEnergy - elecEnergyPrev; }
00047   QCFloat getCoreEnergy (void)      const { return coreEnergy; }
00048   QCFloat getFormationHeat (void)   const { return formationHeat; }
00049   QCFloat getFermiEnergy (void)     const { return fermiEnergy; }
00050   QCFloat getDeltaFermiEnergy (void)const { return deltaFermiEnergy; }
00051 
00055   void    setEnergy (const QCFloat& val)        { energy = val; }
00056   void    setElecEnergy (const QCFloat& val)    { elecEnergyPrev = elecEnergy; elecEnergy = val; }
00057   void    setCoreEnergy (const QCFloat& val)    { coreEnergy = val; }
00058   void    setFormationHeat (const QCFloat& val) { formationHeat = val; }
00059   void    setFermiEnergy (const QCFloat& val)   { fermiEnergy = val; }
00060   void    setDeltaFermiEnergy(const QCFloat& val) { deltaFermiEnergy = val; }
00061 
00062 
00064 protected:
00065   
00069   QCEnergies (void) : energy (QC_ZERO), elecEnergy (QC_ZERO), elecEnergyETild (QC_ZERO), elecEnergyETild1e (QC_ZERO),
00070                       totalElecEnergy (QC_ZERO), elecEnergyPrev (QC_ZERO), coreEnergy (QC_ZERO), formationHeat (QC_ZERO),
00071                       fermiEnergy (QC_ZERO),  deltaFermiEnergy(QC_ZERO)    
00072   {}
00073 
00074 
00078   ~QCEnergies (void) {}
00079 
00080 
00084   QCFloat& getEnergy (void)            { return energy; }
00085   QCFloat& getElecEnergy (void)        { return elecEnergy; }
00086   QCFloat& getElecEnergyETild (void)   { return elecEnergyETild; }
00087   QCFloat& getElecEnergyETild1e (void) { return elecEnergyETild1e; }
00088   QCFloat& getTotalElecEnergy (void)   { return totalElecEnergy; }
00089   QCFloat& getCoreEnergy (void)        { return coreEnergy; }
00090   QCFloat& getFormationHeat (void)     { return formationHeat; }
00091   QCFloat& getFermiEnergy (void)       { return fermiEnergy; }
00092   QCFloat& getDeltaFermiEnergy (void)  { return deltaFermiEnergy; }
00093 
00094 
00095 
00097 private:
00098 
00099 
00100 
00102 public:
00103 protected:
00104 
00108   QCFloat  energy;
00109   
00113   QCFloat  elecEnergy;
00117   QCFloat  elecEnergyETild;
00121   QCFloat  elecEnergyETild1e;
00125   QCFloat  totalElecEnergy;
00129   QCFloat  elecEnergyPrev;
00133   QCFloat  coreEnergy;
00137   QCFloat  formationHeat;
00138   /*
00139    *
00140    */
00141   QCFloat fermiEnergy;
00142   /*
00143    *
00144    */
00145   QCFloat deltaFermiEnergy;
00146 
00147 private:
00148 
00149 };
00150 
00151 
00152 
00153 
00154 #endif // QC_ENERGIES_H_

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