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_