QCSystem Class Reference

#include <QCSystem.hpp>

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List of all members.

Detailed Description

Contains all the parameters of the QCPP codes.

class QCSystem

Definition at line 38 of file QCSystem.hpp.

Public Member Functions

QCFloat distance (int i, int j) const
int getNbAtomicOrbitals (void) const
int getNbElectrons (void) const
int getSpinMultiplicity (void) const
int getSystemCharge (void) const
QCSubDomainZone getZone (int) const
template<class TPParam>
void init (const TPParam *__restrict__ parameters, int nbAtomTypes)
 QCSystem (void)
void setNbAtomicOrbitals (const int &val)
void setNbElectrons (const int &val)
template<class TPParam>
void setParamIndexes (const TPParam *QCRestrict parameters, int nbAtomTypes)
void setSpinMultiplicity (const int &val)
void setSystemCharge (const int &val)
template<class TPParam>
void setSystemNumbers (const TPParam *QCRestrict parameters)
void writeQCIAtomicSystem (std::ofstream &out)
virtual ~QCSystem (void)

Protected Member Functions

const QCSystemasBase (void) const
QCSystemasBase (void)
template<class TPParam>
void setParamIndexes (const TPParam *__restrict__ parameters, int nbAtomTypes)
template<class TPParam>
void setSystemNumbers (const TPParam *__restrict__ parameters)

Protected Attributes

int nbAtomicOrbitals
int nbElectrons
int spinMultiplicity
int systemCharge

Friends

ostream & operator<< (ostream &out, const QCSystem &system)
class QCReader


Constructor & Destructor Documentation

QCSystem::QCSystem void   ) 
 

Definition at line 29 of file QCSystem.cpp.

virtual QCSystem::~QCSystem void   )  [inline, virtual]
 

Definition at line 56 of file QCSystem.hpp.

References QC_TRACE_END.


Member Function Documentation

const QCSystem& QCSystem::asBase void   )  const [inline, protected]
 

Reimplemented from QCAtoms.

Definition at line 125 of file QCSystem.hpp.

QCSystem& QCSystem::asBase void   )  [inline, protected]
 

Definition at line 121 of file QCSystem.hpp.

Referenced by QCMDSystem< TPSolver >::getRootSystem(), QCGlobalSystem< TPSolver >::getRootSystem(), QCSubDomain::getSystem(), and QCGlobalSystem< TPSolver >::getSystem().

QCFloat QCSystem::distance int  i,
int  j
const [inline]
 

Definition at line 81 of file QCSystem.hpp.

References QCAtoms::atoms, COORDX, COORDY, COORDZ, and QCAtoms::DIMENSION.

int QCSystem::getNbAtomicOrbitals void   )  const [inline]
 

Definition at line 65 of file QCSystem.hpp.

References nbAtomicOrbitals.

Referenced by QCMDSystem< TPSolver >::adjustFermiEnergy(), QCMDSystem< TPSolver >::adjustFermiEnergyDichotomy(), QCMDSystem< TPSolver >::adjustFermiEnergyNew(), QCSubDomain::computeBFactor(), QCMDSystem< TPSolver >::computeDichotomyBounds(), QCGlobalSystem< TPSolver >::init(), operator<<(), QCMDSystem< TPSolver >::writeLocalDensityOnFilesAscii(), and QCMDSystem< TPSolver >::writeOrbitalPartition().

int QCSystem::getNbElectrons void   )  const [inline]
 

Definition at line 66 of file QCSystem.hpp.

References nbElectrons.

Referenced by operator<<(), and QCSubDomain::setSystemNumbers().

int QCSystem::getSpinMultiplicity void   )  const [inline]
 

Definition at line 64 of file QCSystem.hpp.

References spinMultiplicity.

Referenced by operator<<(), QCSubDomain::setSystemNumbers(), and writeQCIAtomicSystem().

int QCSystem::getSystemCharge void   )  const [inline]
 

Accessors

Definition at line 63 of file QCSystem.hpp.

References systemCharge.

Referenced by operator<<(), and writeQCIAtomicSystem().

QCSubDomainZone QCSystem::getZone int   )  const [inline]
 

Reimplemented in QCSubDomain.

Definition at line 68 of file QCSystem.hpp.

References QC_CORE.

template<class TPParam>
void QCSystem::init const TPParam *__restrict__  parameters,
int  nbAtomTypes
[inline]
 

Definition at line 164 of file QCSystem.hpp.

References QCOrdering::allocateCells(), QCAtoms::nbAtoms, QC_TRACE_INIT, setParamIndexes(), and setSystemNumbers().

Referenced by QCGlobalSystem< TPSolver >::init().

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void QCSystem::setNbAtomicOrbitals const int &  val  )  [inline]
 

Definition at line 76 of file QCSystem.hpp.

References nbAtomicOrbitals.

void QCSystem::setNbElectrons const int &  val  )  [inline]
 

Definition at line 77 of file QCSystem.hpp.

References nbElectrons.

template<class TPParam>
void QCSystem::setParamIndexes const TPParam *QCRestrict  parameters,
int  nbAtomTypes
 

FIXME: no such atom type

Definition at line 37 of file QCSystem.cpp.

References QCAtoms::getType(), QCAtoms::nbAtoms, and QCOrdering::setParamIndexAt().

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template<class TPParam>
void QCSystem::setParamIndexes const TPParam *__restrict__  parameters,
int  nbAtomTypes
[protected]
 

Referenced by init().

void QCSystem::setSpinMultiplicity const int &  val  )  [inline]
 

Definition at line 75 of file QCSystem.hpp.

References spinMultiplicity.

Referenced by QCReader::readAtomsFile().

void QCSystem::setSystemCharge const int &  val  )  [inline]
 

Definition at line 74 of file QCSystem.hpp.

References systemCharge.

Referenced by QCReader::readAtomsFile().

template<class TPParam>
void QCSystem::setSystemNumbers const TPParam *QCRestrict  parameters  ) 
 

On affecte les startOrb, soit l indice de depart des OA de l'atome courant dans les matrices du systeme traite.

On est dans le system globale

Reimplemented in QCSubDomain.

Definition at line 71 of file QCSystem.cpp.

References QCOrdering::getParamIndexAt(), nbAtomicOrbitals, QCAtoms::nbAtoms, nbElectrons, QCOrdering::setFirstAOAt(), and systemCharge.

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template<class TPParam>
void QCSystem::setSystemNumbers const TPParam *__restrict__  parameters  )  [protected]
 

Reimplemented in QCSubDomain.

Referenced by init().

void QCSystem::writeQCIAtomicSystem std::ofstream &  out  ) 
 

Definition at line 110 of file QCSystem.cpp.

References QCAtoms::_connect, QCAtoms::_fragName, QCAtoms::atoms, QCAtoms::atomType, COORDX, COORDY, COORDZ, QCAtoms::DIMENSION, QCAtoms::getNbAtoms(), getSpinMultiplicity(), getSystemCharge(), and table.

Referenced by QCMDSystem< TPSolver >::writeSystemOnFile(), and QCGlobalSystem< TPSolver >::writeSystemOnFile().

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Friends And Related Function Documentation

ostream& operator<< ostream &  out,
const QCSystem system
[friend]
 

Definition at line 96 of file QCSystem.cpp.

friend class QCReader [friend]
 

Reimplemented in QCMDSystem< TPSolver >.

Definition at line 43 of file QCSystem.hpp.


Member Data Documentation

int QCSystem::nbAtomicOrbitals [protected]
 

Definition at line 149 of file QCSystem.hpp.

Referenced by getNbAtomicOrbitals(), setNbAtomicOrbitals(), setSystemNumbers(), and QCSubDomain::setSystemNumbers().

int QCSystem::nbElectrons [protected]
 

Definition at line 153 of file QCSystem.hpp.

Referenced by QCMDSystem< TPSolver >::addLevels(), QCMDSystem< TPSolver >::adjustFermiEnergy(), QCMDSystem< TPSolver >::adjustFermiEnergyDichotomy(), getNbElectrons(), QCMDSystem< TPSolver >::removeLevels(), setNbElectrons(), setSystemNumbers(), and QCSubDomain::setSystemNumbers().

int QCSystem::spinMultiplicity [protected]
 

Definition at line 145 of file QCSystem.hpp.

Referenced by getSpinMultiplicity(), setSpinMultiplicity(), and QCSubDomain::setSystemNumbers().

int QCSystem::systemCharge [protected]
 

Definition at line 141 of file QCSystem.hpp.

Referenced by getSystemCharge(), setSystemCharge(), setSystemNumbers(), and QCSubDomain::setSystemNumbers().


The documentation for this class was generated from the following files:
Generated on Sat Jan 28 21:07:34 2006 for QC++ by  doxygen 1.4.4