#include <QCFockGtr.hpp>
Inheritance diagram for QCFockGtr< TPMatrix >:
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) |
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Basic constructor Definition at line 46 of file QCFockGtr.cpp. |
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Constructor that enables the memory allocation of the nested matrix. Definition at line 56 of file QCFockGtr.cpp. |
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Definition at line 66 of file QCFockGtr.cpp. |
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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. Here is the call graph for this function: ![]() |
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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(). Here is the call graph for this function: ![]() |
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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. Here is the call graph for this function: ![]() |
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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(). Here is the call graph for this function: ![]() |
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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(). Here is the call graph for this function: ![]() |
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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(). |