QCGeneralData Class Reference

#include <QCGeneralData.hpp>

List of all members.


Detailed Description

Contains all the parameters of the QCPP codes.

class QCGeneralData

Definition at line 39 of file QCGeneralData.hpp.

Public Member Functions

QCFloat getBuffDiameter (void) const
QCComputation getComputationType (void) const
std::string getComputationTypeStr (void) const
QCFloat getCutRadius (void) const
QCFloat getDeltaQ (void) const
QCDerivationType getDerivationType (void) const
std::string getDerivationTypeStr (void) const
QCDerivShiftBhvr getDerivShiftBhvr (void) const
std::string getDerivShiftBhvrStr (void) const
QCDiagoAlgorithm getDiagoAlgorithm (void) const
std::string getDiagoAlgorithmStr (void) const
int getEnergyNbMaxIter (void) const
QCFloat getEnergyThreshold (void) const
QCInitDensityMatrix getInitDensityMatrix (void) const
std::string getInitDensityMatrixStr (void) const
QCIntgAcquisitionMethod getIntgAcquisitionMethod (void) const
std::string getIntgAcquisitionMethodStr (void) const
QCMainAlgorithm getMainAlgorithm (void) const
std::string getMainAlgorithmStr (void) const
QCModelType getModelType (void) const
std::string getModelTypeStr (void) const
int getNbPartitions (void) const
QCParameterType getParameterType (void) const
std::string getParameterTypeStr (void) const
QCPartitionerType getPartitionerType (void) const
std::string getPartitionerTypeStr (void) const
QCPartitionType getPartitionType (void) const
std::string getPartitionTypeStr (void) const
QCFloat getShiftingLevelParameter (void) const
bool & isDCComputation (void)
bool isDCComputation (void) const
bool & isReadPartitionFromFile (void)
bool isReadPartitionFromFile (void) const
 QCGeneralData (void)
void setComputationType (const std::string &type)
void setIsDCComputation (void)
void setNumberOfPartitions (const int N)
void setPartitionType (const std::string &type)
void setRadius (const QCFloat R1, const QCFloat R2)
void setReadPartitionFileOFF ()
void setReadPartitionFileON ()
 ~QCGeneralData (void)

Private Member Functions

map< std::string, std::string * > & getMap (void)
void reportStrValues (void)

Private Attributes

bool _DCcomputational
pair< std::string, QCFloatbuffDiameter
pair< std::string, QCComputationcomputationType
pair< std::string, QCFloatcutRadius
pair< std::string, QCFloatdeltaQ
pair< std::string, QCDerivationTypederivationType
pair< std::string, QCDerivShiftBhvrderivShiftBhvr
pair< std::string, QCDiagoAlgorithmdiagoAlgorithm
pair< std::string, int > energyNbMaxIter
pair< std::string, QCFloatenergyThreshold
pair< std::string, QCInitDensityMatrixinitDensityMatrix
pair< std::string, QCIntgAcquisitionMethodintgAcquisitionMethod
pair< std::string, QCMainAlgorithmmainAlgorithm
pair< std::string, QCModelTypemodelType
pair< std::string, int > nbPartitions
pair< std::string, QCParameterTypeparameterType
pair< std::string, QCPartitionerTypepartitionerType
pair< std::string, QCPartitionTypepartitionType
pair< std::string, bool > readPartitionFile
map< std::string, std::string * > refs
pair< std::string, QCFloatshiftingLevelParameter

Friends

class QCReader


Constructor & Destructor Documentation

QCGeneralData::QCGeneralData void   ) 
 

Computation here

Definition at line 54 of file QCGeneralData.cpp.

References buffDiameter, QCReader::BUFFER_DIAMETER, QCReader::COMPUTATION_TYPE, computationType, QCReader::CUT_RADIUS, cutRadius, QCReader::DELTA_Q, deltaQ, QCReader::DERIV_SHIFT_BHVR, QCReader::DERIVATION_TYPE, derivationType, derivShiftBhvr, QCReader::DIAGO_ALGORITHM, diagoAlgorithm, QCReader::ENERGY_MAX_ITER, QCReader::ENERGY_THRESHOLD, energyNbMaxIter, energyThreshold, QCReader::INIT_DENSITY_MATRIX, initDensityMatrix, QCReader::INTG_ACQUISITION_METHOD, intgAcquisitionMethod, QCReader::MAIN_ALGORITHM, mainAlgorithm, QCReader::MODEL_TYPE, modelType, QCReader::NB_PARTITIONS, nbPartitions, QCReader::PARAMETER_TYPE, parameterType, QCReader::PARTITION_TYPE, QCReader::PARTITIONER_TYPE, partitionerType, partitionType, QCReader::READ_PARTITION_FILE, readPartitionFile, refs, QCReader::SHIFT_LEVEL_PARAM, and shiftingLevelParameter.

QCGeneralData::~QCGeneralData void   ) 
 

Definition at line 132 of file QCGeneralData.cpp.

References QC_TRACE_END.


Member Function Documentation

QCFloat QCGeneralData::getBuffDiameter void   )  const [inline]
 

Definition at line 211 of file QCGeneralData.hpp.

References buffDiameter.

Referenced by QCPartitioner< TPSystem >::init(), QCPartitioner< TPSystem >::initData(), and operator<<().

QCComputation QCGeneralData::getComputationType void   )  const [inline]
 

Definition at line 94 of file QCGeneralData.hpp.

References computationType.

Referenced by QCModelMatrices::allocateMatrices(), QCMDSystem< TPSolver >::init(), QCGlobalSystem< TPSolver >::init(), operator<<(), and QCManager< TPModel, TPSystem >::runComputations().

std::string QCGeneralData::getComputationTypeStr void   )  const [inline]
 

Definition at line 104 of file QCGeneralData.hpp.

References computationType.

Referenced by operator<<().

QCFloat QCGeneralData::getCutRadius void   )  const [inline]
 

Definition at line 217 of file QCGeneralData.hpp.

References cutRadius.

Referenced by QCPartitioner< TPSystem >::init(), QCPartitioner< TPSystem >::initData(), and operator<<().

QCFloat QCGeneralData::getDeltaQ void   )  const [inline]
 

Definition at line 196 of file QCGeneralData.hpp.

References deltaQ.

Referenced by QCGlobalSystem< TPSolver >::computeEnergyDerivatives(), QCMndo::deriveCoreEnergy(), and operator<<().

QCDerivationType QCGeneralData::getDerivationType void   )  const [inline]
 

Definition at line 170 of file QCGeneralData.hpp.

References derivationType.

Referenced by QCModelMatrices::allocateMatrices(), QCMndo::deriveElecEnergy(), and operator<<().

std::string QCGeneralData::getDerivationTypeStr void   )  const [inline]
 

Definition at line 176 of file QCGeneralData.hpp.

References derivationType.

Referenced by operator<<().

QCDerivShiftBhvr QCGeneralData::getDerivShiftBhvr void   )  const [inline]
 

Definition at line 183 of file QCGeneralData.hpp.

References derivShiftBhvr.

Referenced by operator<<().

std::string QCGeneralData::getDerivShiftBhvrStr void   )  const [inline]
 

Definition at line 189 of file QCGeneralData.hpp.

References derivShiftBhvr.

QCDiagoAlgorithm QCGeneralData::getDiagoAlgorithm void   )  const [inline]
 

Definition at line 123 of file QCGeneralData.hpp.

References diagoAlgorithm.

Referenced by QCSCFBaseAlgo::init(), and operator<<().

std::string QCGeneralData::getDiagoAlgorithmStr void   )  const [inline]
 

Definition at line 129 of file QCGeneralData.hpp.

References diagoAlgorithm.

Referenced by operator<<().

int QCGeneralData::getEnergyNbMaxIter void   )  const [inline]
 

Definition at line 163 of file QCGeneralData.hpp.

References energyNbMaxIter.

Referenced by QCSCFBaseAlgo::init(), and operator<<().

QCFloat QCGeneralData::getEnergyThreshold void   )  const [inline]
 

Definition at line 156 of file QCGeneralData.hpp.

References energyThreshold.

Referenced by QCSCFBaseAlgo::init(), and operator<<().

QCInitDensityMatrix QCGeneralData::getInitDensityMatrix void   )  const [inline]
 

Definition at line 277 of file QCGeneralData.hpp.

References initDensityMatrix.

Referenced by QCModelMatrices::buildMatrices(), and operator<<().

std::string QCGeneralData::getInitDensityMatrixStr void   )  const [inline]
 

Definition at line 280 of file QCGeneralData.hpp.

References initDensityMatrix.

Referenced by operator<<().

QCIntgAcquisitionMethod QCGeneralData::getIntgAcquisitionMethod void   )  const [inline]
 

Definition at line 143 of file QCGeneralData.hpp.

References intgAcquisitionMethod.

Referenced by QCModelMatrices::buildMatrices(), QCFockGtr< TPMatrix >::completeElems(), QCMDSystem< TPSolver >::completeFockMatricesAndElecEnergy(), operator<<(), and QCModelMatrices::prepareIterations().

std::string QCGeneralData::getIntgAcquisitionMethodStr void   )  const [inline]
 

Definition at line 149 of file QCGeneralData.hpp.

References intgAcquisitionMethod.

Referenced by operator<<().

QCMainAlgorithm QCGeneralData::getMainAlgorithm void   )  const [inline]
 

Definition at line 110 of file QCGeneralData.hpp.

References mainAlgorithm.

Referenced by QCModelMatrices::allocateMatrices(), QCSCFBaseAlgo::init(), and operator<<().

std::string QCGeneralData::getMainAlgorithmStr void   )  const [inline]
 

Definition at line 116 of file QCGeneralData.hpp.

References mainAlgorithm.

Referenced by QCMDSystem< TPSolver >::checkData(), and operator<<().

map<std::string, std::string *>& QCGeneralData::getMap void   )  [inline, private]
 

Definition at line 295 of file QCGeneralData.hpp.

References refs.

Referenced by QCReader::readGeneralFile().

QCModelType QCGeneralData::getModelType void   )  const [inline]
 

Definition at line 70 of file QCGeneralData.hpp.

References modelType.

Referenced by operator<<().

std::string QCGeneralData::getModelTypeStr void   )  const [inline]
 

Definition at line 76 of file QCGeneralData.hpp.

References modelType.

Referenced by operator<<().

int QCGeneralData::getNbPartitions void   )  const [inline]
 

Definition at line 202 of file QCGeneralData.hpp.

References nbPartitions.

Referenced by QCPartitioner< TPSystem >::init(), QCPartitioner< TPSystem >::initData(), and operator<<().

QCParameterType QCGeneralData::getParameterType void   )  const [inline]
 

Definition at line 83 of file QCGeneralData.hpp.

References parameterType.

Referenced by operator<<().

std::string QCGeneralData::getParameterTypeStr void   )  const [inline]
 

Definition at line 89 of file QCGeneralData.hpp.

References parameterType.

Referenced by operator<<().

QCPartitionerType QCGeneralData::getPartitionerType void   )  const [inline]
 

Definition at line 265 of file QCGeneralData.hpp.

References partitionerType.

Referenced by QCMDSystem< TPSolver >::allocatePartitioner().

std::string QCGeneralData::getPartitionerTypeStr void   )  const [inline]
 

Definition at line 270 of file QCGeneralData.hpp.

References partitionerType.

QCPartitionType QCGeneralData::getPartitionType void   )  const [inline]
 

Definition at line 245 of file QCGeneralData.hpp.

References partitionType.

Referenced by QCHamiltonGtr< TPMatrix >::completeElems(), QCFockGtr< TPMatrix >::completeElems(), QCHamiltonGtr< TPMatrix >::computeElems(), QCSubDomain::fillWeight(), QCPartitioner< TPSystem >::init(), QCPartitioner< TPSystem >::initData(), and operator<<().

std::string QCGeneralData::getPartitionTypeStr void   )  const [inline]
 

Definition at line 253 of file QCGeneralData.hpp.

References partitionType.

Referenced by QCPartitioner< TPSystem >::init(), QCPartitioner< TPSystem >::initData(), and operator<<().

QCFloat QCGeneralData::getShiftingLevelParameter void   )  const [inline]
 

Definition at line 136 of file QCGeneralData.hpp.

References shiftingLevelParameter.

Referenced by QCSCFBaseAlgo::init(), and operator<<().

bool& QCGeneralData::isDCComputation void   )  [inline]
 

Definition at line 64 of file QCGeneralData.hpp.

References _DCcomputational.

bool QCGeneralData::isDCComputation void   )  const [inline]
 

Definition at line 62 of file QCGeneralData.hpp.

References _DCcomputational.

Referenced by QCMDSystem< TPSolver >::checkData(), QCManager< TPModel, TPSystem >::init(), QCManager< TPModel, TPSystem >::isDCComputation(), main(), and operator<<().

bool& QCGeneralData::isReadPartitionFromFile void   )  [inline]
 

Definition at line 228 of file QCGeneralData.hpp.

References readPartitionFile.

bool QCGeneralData::isReadPartitionFromFile void   )  const [inline]
 

Definition at line 227 of file QCGeneralData.hpp.

References readPartitionFile.

Referenced by QCMDSystem< TPSolver >::checkData(), QCPartitioner< TPSystem >::init(), QCPartitioner< TPSystem >::initData(), and operator<<().

void QCGeneralData::reportStrValues void   )  [private]
 

Definition at line 104 of file QCGeneralData.cpp.

References buffDiameter, QCCommon::computations, computationType, cutRadius, deltaQ, derivationType, QCCommon::derivationTypes, derivShiftBhvr, QCCommon::derivShiftBhvrs, diagoAlgorithm, QCCommon::diagoAlgorithms, energyNbMaxIter, energyThreshold, QCCommon::initDensityMatrix, initDensityMatrix, QCCommon::intgAcqMethods, intgAcquisitionMethod, mainAlgorithm, QCCommon::mainAlgorithms, modelType, QCCommon::modelTypes, nbPartitions, parameterType, QCCommon::paramTypes, partitionerType, QCCommon::partitionerTypes, partitionType, QCCommon::partitionTypes, readPartitionFile, shiftingLevelParameter, updateEnum(), updateVal(), and QCCommon::YesStr.

Referenced by QCReader::readGeneralFile().

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void QCGeneralData::setComputationType const std::string &  type  )  [inline]
 

Definition at line 98 of file QCGeneralData.hpp.

References QCCommon::computations, computationType, and updateEnum().

Referenced by main().

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void QCGeneralData::setIsDCComputation void   )  [inline]
 

Definition at line 58 of file QCGeneralData.hpp.

References _DCcomputational, mainAlgorithm, QC_DC_OPTIMAL_DAMPING, and QC_DC_SCF.

Referenced by QCReader::readGeneralFile().

void QCGeneralData::setNumberOfPartitions const int  N  ) 
 

Definition at line 206 of file QCGeneralData.cpp.

References nbPartitions, and toString().

Referenced by QCReader::readNewPartitionFile(), and QCReader::readOldPartitionFile().

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void QCGeneralData::setPartitionType const std::string &  type  )  [inline]
 

Definition at line 259 of file QCGeneralData.hpp.

References partitionType, QCCommon::partitionTypes, and updateEnum().

Referenced by QCReader::readNewPartitionFile(), and QCReader::readOldPartitionFile().

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void QCGeneralData::setRadius const QCFloat  R1,
const QCFloat  R2
 

Definition at line 202 of file QCGeneralData.cpp.

References buffDiameter, cutRadius, and toString().

Referenced by QCReader::readNewPartitionFile(), and QCReader::readOldPartitionFile().

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void QCGeneralData::setReadPartitionFileOFF  )  [inline]
 

Definition at line 232 of file QCGeneralData.hpp.

References readPartitionFile.

void QCGeneralData::setReadPartitionFileON  )  [inline]
 

Definition at line 230 of file QCGeneralData.hpp.

References readPartitionFile.

Referenced by main().


Friends And Related Function Documentation

friend class QCReader [friend]
 

Definition at line 42 of file QCGeneralData.hpp.


Member Data Documentation

bool QCGeneralData::_DCcomputational [private]
 

Definition at line 420 of file QCGeneralData.hpp.

Referenced by isDCComputation(), and setIsDCComputation().

pair<std::string, QCFloat> QCGeneralData::buffDiameter [private]
 

Definition at line 402 of file QCGeneralData.hpp.

Referenced by getBuffDiameter(), QCGeneralData(), reportStrValues(), and setRadius().

pair<std::string, QCComputation> QCGeneralData::computationType [private]
 

Definition at line 322 of file QCGeneralData.hpp.

Referenced by getComputationType(), getComputationTypeStr(), QCGeneralData(), reportStrValues(), and setComputationType().

pair<std::string, QCFloat> QCGeneralData::cutRadius [private]
 

Definition at line 406 of file QCGeneralData.hpp.

Referenced by getCutRadius(), QCGeneralData(), reportStrValues(), and setRadius().

pair<std::string, QCFloat> QCGeneralData::deltaQ [private]
 

Definition at line 389 of file QCGeneralData.hpp.

Referenced by getDeltaQ(), QCGeneralData(), and reportStrValues().

pair<std::string, QCDerivationType> QCGeneralData::derivationType [private]
 

Definition at line 376 of file QCGeneralData.hpp.

Referenced by getDerivationType(), getDerivationTypeStr(), QCGeneralData(), and reportStrValues().

pair<std::string, QCDerivShiftBhvr> QCGeneralData::derivShiftBhvr [private]
 

Definition at line 380 of file QCGeneralData.hpp.

Referenced by getDerivShiftBhvr(), getDerivShiftBhvrStr(), QCGeneralData(), and reportStrValues().

pair<std::string, QCDiagoAlgorithm> QCGeneralData::diagoAlgorithm [private]
 

Definition at line 330 of file QCGeneralData.hpp.

Referenced by getDiagoAlgorithm(), getDiagoAlgorithmStr(), QCGeneralData(), and reportStrValues().

pair<std::string, int> QCGeneralData::energyNbMaxIter [private]
 

Definition at line 356 of file QCGeneralData.hpp.

Referenced by getEnergyNbMaxIter(), QCGeneralData(), and reportStrValues().

pair<std::string, QCFloat> QCGeneralData::energyThreshold [private]
 

Definition at line 352 of file QCGeneralData.hpp.

Referenced by getEnergyThreshold(), QCGeneralData(), and reportStrValues().

pair<std::string,QCInitDensityMatrix> QCGeneralData::initDensityMatrix [private]
 

Definition at line 342 of file QCGeneralData.hpp.

Referenced by getInitDensityMatrix(), getInitDensityMatrixStr(), QCGeneralData(), and reportStrValues().

pair<std::string, QCIntgAcquisitionMethod> QCGeneralData::intgAcquisitionMethod [private]
 

Definition at line 338 of file QCGeneralData.hpp.

Referenced by getIntgAcquisitionMethod(), getIntgAcquisitionMethodStr(), QCGeneralData(), and reportStrValues().

pair<std::string, QCMainAlgorithm> QCGeneralData::mainAlgorithm [private]
 

Definition at line 326 of file QCGeneralData.hpp.

Referenced by getMainAlgorithm(), getMainAlgorithmStr(), QCGeneralData(), reportStrValues(), and setIsDCComputation().

pair<std::string, QCModelType> QCGeneralData::modelType [private]
 

Definition at line 314 of file QCGeneralData.hpp.

Referenced by getModelType(), getModelTypeStr(), QCGeneralData(), and reportStrValues().

pair<std::string, int> QCGeneralData::nbPartitions [private]
 

Definition at line 398 of file QCGeneralData.hpp.

Referenced by getNbPartitions(), QCGeneralData(), reportStrValues(), and setNumberOfPartitions().

pair<std::string, QCParameterType> QCGeneralData::parameterType [private]
 

Definition at line 318 of file QCGeneralData.hpp.

Referenced by getParameterType(), getParameterTypeStr(), QCGeneralData(), and reportStrValues().

pair<std::string, QCPartitionerType> QCGeneralData::partitionerType [private]
 

Definition at line 418 of file QCGeneralData.hpp.

Referenced by getPartitionerType(), getPartitionerTypeStr(), QCGeneralData(), and reportStrValues().

pair<std::string, QCPartitionType> QCGeneralData::partitionType [private]
 

Definition at line 414 of file QCGeneralData.hpp.

Referenced by getPartitionType(), getPartitionTypeStr(), QCGeneralData(), reportStrValues(), and setPartitionType().

pair<std::string, bool> QCGeneralData::readPartitionFile [private]
 

Definition at line 410 of file QCGeneralData.hpp.

Referenced by isReadPartitionFromFile(), QCGeneralData(), reportStrValues(), setReadPartitionFileOFF(), and setReadPartitionFileON().

map<std::string, std::string *> QCGeneralData::refs [private]
 

Definition at line 425 of file QCGeneralData.hpp.

Referenced by getMap(), and QCGeneralData().

pair<std::string, QCFloat> QCGeneralData::shiftingLevelParameter [private]
 

Definition at line 334 of file QCGeneralData.hpp.

Referenced by getShiftingLevelParameter(), QCGeneralData(), and reportStrValues().


The documentation for this class was generated from the following files:
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