QCFockGtr< TPMatrix > Class Template Reference

#include <QCFockGtr.hpp>

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Detailed Description

template<class TPMatrix>
class QCFockGtr< TPMatrix >

class QCFockGtr

Definition at line 34 of file QCFockGtr.hpp.

Public Member Functions

template<class TPParam>
void completeElems (const TPParam *QCRestrict params, const QCSubDomain &QCRestrict workingDomain, const QCSubDomain &QCRestrict remoteDomain, const QCFloat *QCRestrict remoteDensity, QCRepInterElec &QCRestrict repInterElecIntegrals, QCSymMatrix &QCRestrict fockFAA, const QCGeneralData &data, int step, int nbDomains, QCIntgAcquisitionMethod intgAcquisitionMethod, bool isFirstCall)
template<class TPParam>
void completeElems (const TPParam *__restrict__ params, const QCSubDomain &__restrict__ workingDomain, const QCSubDomain &__restrict__ remoteDomain, const QCFloat *__restrict__ remoteDensity, QCRepInterElec &__restrict__ repInterElecIntegrals, QCSymMatrix &__restrict__ fockFAA, const QCGeneralData &data, int step, int nbDomains, QCIntgAcquisitionMethod intgAcquisitionMethod, bool isFirstCall)
template<class TPManager>
void completeElems (TPManager &manager, typename TPManager::TSystem::QCIterator &workingSystem, const bool &isItfirstCall)
template<class TPMatrix2>
void copyMatrix (QCFockGtr< TPMatrix2 > &fockF)
template<class TPMatrix2>
void copyMatrix (QCHamiltonGtr< TPMatrix2 > &hamiltonH)
template<class TPManager>
void diagonalize (TPManager &manager, typename TPManager::TSystem::QCIterator &workingSystem, const int &nbIter)
template<class TPIterator>
void levelShifting (TPIterator &workingSystem, const QCFloat &doubleGapShift)
 QCFockGtr (int dimMatrix)
 QCFockGtr (void)
virtual ~QCFockGtr (void)


Constructor & Destructor Documentation

template<class TPMatrix>
QCFockGtr< TPMatrix >::QCFockGtr void   ) 
 

Basic constructor

Definition at line 46 of file QCFockGtr.cpp.

template<class TPMatrix>
QCFockGtr< TPMatrix >::QCFockGtr int  dimMatrix  ) 
 

Constructor that enables the memory allocation of the nested matrix.

Definition at line 56 of file QCFockGtr.cpp.

template<class TPMatrix>
QCFockGtr< TPMatrix >::~QCFockGtr void   )  [virtual]
 

Definition at line 66 of file QCFockGtr.cpp.


Member Function Documentation

template<class TPMatrix>
template<class TPParam>
void QCFockGtr< TPMatrix >::completeElems const TPParam *QCRestrict  params,
const QCSubDomain &QCRestrict  workingDomain,
const QCSubDomain &QCRestrict  remoteDomain,
const QCFloat *QCRestrict  remoteDensity,
QCRepInterElec &QCRestrict  repInterElecIntegrals,
QCSymMatrix &QCRestrict  fockFAA,
const QCGeneralData data,
int  step,
int  nbDomains,
QCIntgAcquisitionMethod  intgAcquisitionMethod,
bool  isFirstCall
 

Definition at line 297 of file QCFockGtr.cpp.

References COORDX, COORDY, COORDZ, QCGeneralData::getPartitionType(), QCMatElemGtr< TPMatrix >::matrix, QC_CORE, QC_DIXON_PART, QC_SHELL1, QC_SHELL2, QC_STANDARD_PART, QC_TWO, QC_ZERO, and QCRestrict.

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template<class TPMatrix>
template<class TPParam>
void QCFockGtr< TPMatrix >::completeElems const TPParam *__restrict__  params,
const QCSubDomain &__restrict__  workingDomain,
const QCSubDomain &__restrict__  remoteDomain,
const QCFloat *__restrict__  remoteDensity,
QCRepInterElec &__restrict__  repInterElecIntegrals,
QCSymMatrix &__restrict__  fockFAA,
const QCGeneralData data,
int  step,
int  nbDomains,
QCIntgAcquisitionMethod  intgAcquisitionMethod,
bool  isFirstCall
 

template<class TPMatrix>
template<class TPManager>
void QCFockGtr< TPMatrix >::completeElems TPManager &  manager,
typename TPManager::TSystem::QCIterator &  workingSystem,
const bool &  isItfirstCall
 

Method to supplement (+=) the elements of the Fock matrix. Before the completion, F contains a copy of the Hamilton matrix H

Definition at line 81 of file QCFockGtr.cpp.

References QCGeneralData::getIntgAcquisitionMethod(), QCGeneralData::getPartitionType(), QCMatElemGtr< TPMatrix >::matrix, QC_CORE, QC_DIXON_PART, QC_HALF, QC_INDIRECT_STORAGE, QC_SHELL2, QC_STANDARD_PART, QC_THREE, QC_TWO, QC_ZERO, and QCRestrict.

Referenced by QCModelMatrices::buildMatrices(), QCMDSystem< TPSolver >::completeFockMatricesAndElecEnergy(), QCSCFAlgo::fixPoint(), and QCSCFAlgo::optimalDamping().

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template<class TPMatrix>
template<class TPMatrix2>
void QCFockGtr< TPMatrix >::copyMatrix QCFockGtr< TPMatrix2 > &  fockF  )  [inline]
 

Method to copy an Fock matrix in a Fock matrix.

Definition at line 178 of file QCFockGtr.hpp.

References QCMatElemGtr< TPMatrix >::getMatrix(), and QCMatElemGtr< TPMatrix >::matrix.

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template<class TPMatrix>
template<class TPMatrix2>
void QCFockGtr< TPMatrix >::copyMatrix QCHamiltonGtr< TPMatrix2 > &  hamiltonH  )  [inline]
 

Method to copy a Hamilton matrix in a Fock matrix. I specialize this method at that level of the hierarchy of QCMatElemGtr to restrict the access to this method. Thus, only an Hamilton matrix can be copied in a Fock matrix

Definition at line 166 of file QCFockGtr.hpp.

References QCMatElemGtr< TPMatrix >::getMatrix(), and QCMatElemGtr< TPMatrix >::matrix.

Referenced by QCModelMatrices::buildMatrices(), QCSubDomain::modifyMatricesAndEnergy(), and QCSCFAlgo::optimalDamping().

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template<class TPMatrix>
template<class TPManager>
void QCFockGtr< TPMatrix >::diagonalize TPManager &  manager,
typename TPManager::TSystem::QCIterator &  workingSystem,
const int &  nbIter
 

Diagonalization of the Fock matrix. I specialize this method in QCFockGtr to restrict the access to the diagonalization

Definition at line 468 of file QCFockGtr.cpp.

References QCMatrix::getElems(), QCMatElemGtr< TPMatrix >::matrix, QC_DC_DIAGO, and QCRestrict.

Referenced by QCSCFAlgo::fixPoint(), and QCSCFAlgo::optimalDamping().

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template<class TPMatrix>
template<class TPIterator>
void QCFockGtr< TPMatrix >::levelShifting TPIterator &  workingSystem,
const QCFloat doubleGapShift
 

Modification of the Fock matrix to succeed in the shift of the molecular orbitals levels

Definition at line 434 of file QCFockGtr.cpp.

References QCMatElemGtr< TPMatrix >::matrix, QC_HALF, and QCRestrict.

Referenced by QCSCFAlgo::fixPoint().


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