QCEnergies Class Reference

#include <QCEnergies.hpp>

Inheritance diagram for QCEnergies:

Inheritance graph
[legend]
List of all members.

Detailed Description

class QCEnergies

Definition at line 35 of file QCEnergies.hpp.

Public Member Functions

QCFloat getCoreEnergy (void) const
QCFloat getDeltaElecEnergy (void) const
QCFloat getDeltaFermiEnergy (void) const
QCFloat getElecEnergy (void) const
QCFloat getEnergy (void) const
QCFloat getFermiEnergy (void) const
QCFloat getFormationHeat (void) const
void setCoreEnergy (const QCFloat &val)
void setDeltaFermiEnergy (const QCFloat &val)
void setElecEnergy (const QCFloat &val)
void setEnergy (const QCFloat &val)
void setFermiEnergy (const QCFloat &val)
void setFormationHeat (const QCFloat &val)

Protected Member Functions

QCFloatgetCoreEnergy (void)
QCFloatgetDeltaFermiEnergy (void)
QCFloatgetElecEnergy (void)
QCFloatgetElecEnergyETild (void)
QCFloatgetElecEnergyETild1e (void)
QCFloatgetEnergy (void)
QCFloatgetFermiEnergy (void)
QCFloatgetFormationHeat (void)
QCFloatgetTotalElecEnergy (void)
 QCEnergies (void)
 ~QCEnergies (void)

Protected Attributes

QCFloat coreEnergy
QCFloat deltaFermiEnergy
QCFloat elecEnergy
QCFloat elecEnergyETild
QCFloat elecEnergyETild1e
QCFloat elecEnergyPrev
QCFloat energy
QCFloat fermiEnergy
QCFloat formationHeat
QCFloat totalElecEnergy


Constructor & Destructor Documentation

QCEnergies::QCEnergies void   )  [inline, protected]
 

Definition at line 69 of file QCEnergies.hpp.

QCEnergies::~QCEnergies void   )  [inline, protected]
 

Definition at line 78 of file QCEnergies.hpp.


Member Function Documentation

QCFloat& QCEnergies::getCoreEnergy void   )  [inline, protected]
 

Definition at line 89 of file QCEnergies.hpp.

References coreEnergy.

QCFloat QCEnergies::getCoreEnergy void   )  const [inline]
 

Definition at line 47 of file QCEnergies.hpp.

References coreEnergy.

QCFloat QCEnergies::getDeltaElecEnergy void   )  const [inline]
 

Definition at line 46 of file QCEnergies.hpp.

References elecEnergy, and elecEnergyPrev.

QCFloat& QCEnergies::getDeltaFermiEnergy void   )  [inline, protected]
 

Definition at line 92 of file QCEnergies.hpp.

References deltaFermiEnergy.

QCFloat QCEnergies::getDeltaFermiEnergy void   )  const [inline]
 

Definition at line 50 of file QCEnergies.hpp.

References deltaFermiEnergy.

QCFloat& QCEnergies::getElecEnergy void   )  [inline, protected]
 

Definition at line 85 of file QCEnergies.hpp.

References elecEnergy.

QCFloat QCEnergies::getElecEnergy void   )  const [inline]
 

Definition at line 45 of file QCEnergies.hpp.

References elecEnergy.

QCFloat& QCEnergies::getElecEnergyETild void   )  [inline, protected]
 

Definition at line 86 of file QCEnergies.hpp.

References elecEnergyETild.

QCFloat& QCEnergies::getElecEnergyETild1e void   )  [inline, protected]
 

Definition at line 87 of file QCEnergies.hpp.

References elecEnergyETild1e.

QCFloat& QCEnergies::getEnergy void   )  [inline, protected]
 

Accessors & Mutators

Definition at line 84 of file QCEnergies.hpp.

References energy.

QCFloat QCEnergies::getEnergy void   )  const [inline]
 

Accessors

Definition at line 44 of file QCEnergies.hpp.

References energy.

QCFloat& QCEnergies::getFermiEnergy void   )  [inline, protected]
 

Definition at line 91 of file QCEnergies.hpp.

References fermiEnergy.

QCFloat QCEnergies::getFermiEnergy void   )  const [inline]
 

Definition at line 49 of file QCEnergies.hpp.

References fermiEnergy.

QCFloat& QCEnergies::getFormationHeat void   )  [inline, protected]
 

Definition at line 90 of file QCEnergies.hpp.

References formationHeat.

QCFloat QCEnergies::getFormationHeat void   )  const [inline]
 

Definition at line 48 of file QCEnergies.hpp.

References formationHeat.

QCFloat& QCEnergies::getTotalElecEnergy void   )  [inline, protected]
 

Definition at line 88 of file QCEnergies.hpp.

References totalElecEnergy.

void QCEnergies::setCoreEnergy const QCFloat val  )  [inline]
 

Definition at line 57 of file QCEnergies.hpp.

References coreEnergy.

void QCEnergies::setDeltaFermiEnergy const QCFloat val  )  [inline]
 

Definition at line 60 of file QCEnergies.hpp.

References deltaFermiEnergy.

void QCEnergies::setElecEnergy const QCFloat val  )  [inline]
 

Definition at line 56 of file QCEnergies.hpp.

References elecEnergy, and elecEnergyPrev.

void QCEnergies::setEnergy const QCFloat val  )  [inline]
 

Mutators

Definition at line 55 of file QCEnergies.hpp.

References energy.

void QCEnergies::setFermiEnergy const QCFloat val  )  [inline]
 

Definition at line 59 of file QCEnergies.hpp.

References fermiEnergy.

void QCEnergies::setFormationHeat const QCFloat val  )  [inline]
 

Definition at line 58 of file QCEnergies.hpp.

References formationHeat.


Member Data Documentation

QCFloat QCEnergies::coreEnergy [protected]
 

Definition at line 133 of file QCEnergies.hpp.

Referenced by getCoreEnergy(), and setCoreEnergy().

QCFloat QCEnergies::deltaFermiEnergy [protected]
 

Definition at line 145 of file QCEnergies.hpp.

Referenced by QCMDSystem< TPSolver >::adjustFermiEnergyDichotomy(), getDeltaFermiEnergy(), and setDeltaFermiEnergy().

QCFloat QCEnergies::elecEnergy [protected]
 

Definition at line 113 of file QCEnergies.hpp.

Referenced by QCMDSystem< TPSolver >::completeFockMatricesAndElecEnergy(), getDeltaElecEnergy(), getElecEnergy(), and setElecEnergy().

QCFloat QCEnergies::elecEnergyETild [protected]
 

Definition at line 117 of file QCEnergies.hpp.

Referenced by getElecEnergyETild(), and QCSubDomain::modifyMatricesAndEnergy().

QCFloat QCEnergies::elecEnergyETild1e [protected]
 

Definition at line 121 of file QCEnergies.hpp.

Referenced by getElecEnergyETild1e(), and QCSubDomain::modifyMatricesAndEnergy().

QCFloat QCEnergies::elecEnergyPrev [protected]
 

Definition at line 129 of file QCEnergies.hpp.

Referenced by getDeltaElecEnergy(), and setElecEnergy().

QCFloat QCEnergies::energy [protected]
 

Definition at line 108 of file QCEnergies.hpp.

Referenced by getEnergy(), and setEnergy().

QCFloat QCEnergies::fermiEnergy [protected]
 

Definition at line 141 of file QCEnergies.hpp.

Referenced by QCMDSystem< TPSolver >::addLevels(), QCMDSystem< TPSolver >::adjustFermiEnergy(), QCMDSystem< TPSolver >::adjustFermiEnergyDichotomy(), getFermiEnergy(), QCMDSystem< TPSolver >::removeLevels(), and setFermiEnergy().

QCFloat QCEnergies::formationHeat [protected]
 

Definition at line 137 of file QCEnergies.hpp.

Referenced by getFormationHeat(), and setFormationHeat().

QCFloat QCEnergies::totalElecEnergy [protected]
 

Definition at line 125 of file QCEnergies.hpp.

Referenced by getTotalElecEnergy().


The documentation for this class was generated from the following file:
Generated on Sat Jan 28 21:07:33 2006 for QC++ by  doxygen 1.4.4