#include <QCDensityGtr.hpp>
Inheritance diagram for QCDensityGtr< TPMatrix >:
class QCDensityGtr
Definition at line 35 of file QCDensityGtr.hpp.
Public Member Functions | |
template<class TPMatrix2> | |
void | computeElems (QCMemory &QCRestrict memory, const int nbElecOfSystem, QCMatElemGtr< TPMatrix2 > &QCRestrict eigenVectC) |
template<class TPMatrix2> | |
void | computeElems (QCMemory &__restrict__ memory, const int nbElecOfSystem, QCMatElemGtr< TPMatrix2 > &__restrict__ eigenVectC) |
template<class TPMatrix2> | |
void | computeElemsDC (QCMemory &QCRestrict memory, const int nbFilledOM, const int nbOccupiedOM, const int nbAOCoreShell1, const QCFloat *QCRestrict orbitalOccupN, QCMatElemGtr< TPMatrix2 > &QCRestrict eigenVectCt) |
template<class TPMatrix2> | |
void | computeElemsDC (QCMemory &__restrict__ memory, const int nbFilledOM, const int nbOccupiedOM, const int nbAOCoreShell1, const QCFloat *__restrict__ orbitalOccupN, QCMatElemGtr< TPMatrix2 > &__restrict__ eigenVectCt) |
template<class TPManager> | |
void | initDiag (TPManager &manager, typename TPManager::TSystem::QCIterator &iter) |
template<class TPParam> | |
void | mergeDensity (const TPParam *QCRestrict parameters, QCSubDomain &QCRestrict workingDomain, QCSubDomain &QCRestrict remoteDomain, QCSymMatrix &QCRestrict remWeightedDensity, int remoteMapIdx, QCMatrix &QCRestrict wDensityAB, QCMatrix &QCRestrict interPAB, QCSymMatrix &QCRestrict wDensityAA) |
template<class TPParam> | |
void | mergeDensity (const TPParam *__restrict__ parameters, QCSubDomain &__restrict__ workingDomain, QCSubDomain &__restrict__ remoteDomain, QCSymMatrix &__restrict__ remWeightedDensity, int remoteMapIdx, QCMatrix &__restrict__ wDensityAB, QCMatrix &__restrict__ interPAB, QCSymMatrix &__restrict__ wDensityAA) |
QCDensityGtr (int dimMatrix) | |
QCDensityGtr (void) | |
template<class TPMatrix2> | |
void | swapMatrix (QCDensityGtr< TPMatrix2 > &densityP) |
virtual | ~QCDensityGtr (void) |
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Basic constructor Definition at line 48 of file QCDensityGtr.cpp. |
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Constructor that enables the memory allocation of the nested matrix. Definition at line 59 of file QCDensityGtr.cpp. |
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Definition at line 70 of file QCDensityGtr.cpp. |
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Methode de calcul des elements de la matrice densite Issu de la bibliotheque scs blas. t P <- QCTwo * CC + QCZero unusedMatrix Definition at line 128 of file QCDensityGtr.cpp. References CblasLower, CblasNoTrans, CblasRowMajor, CblasTrans, CblasUpper, QCMatElemGtr< TPMatrix >::getMatrix(), QCMatElemGtr< TPMatrix >::matrix, QC_TWO, QC_ZERO, QCCBlas, and QCRestrict. Here is the call graph for this function: ![]() |
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Referenced by QCSCFAlgo::fixPoint(), and QCSCFAlgo::optimalDamping(). |
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On multiplie la ieme ligne (l'OM i qui normalement est la ieme colonne, mais ici la matrice est transposee) par la racine carree du nombre d'occupation / 2 Soit : c_i_x <- racine(n/2) c_i_x Ainsi, lors du dsyrk ou on execute 2 c_i_mu c_i_nu, on revelera le facteur nombre d'occupation par simplification Issu de la bibliotheque scs blas. t P <- QCTwo * CC + QCZero unusedMatrix Definition at line 320 of file QCDensityGtr.cpp. References CblasLower, CblasNoTrans, CblasRowMajor, CblasTrans, CblasUpper, QCMatElemGtr< TPMatrix >::getMatrix(), QCDensityGtr< TPMatrix >::initDiag(), QCMatElemGtr< TPMatrix >::matrix, QCDensityGtr< TPMatrix >::mergeDensity(), QC_TWO, QC_ZERO, QCCBlas, QCMANAGER_ITER_METH_EXPL_INST, QCPARAMETER_METH_EXPL_INST_PARAM, QCRestrict, and SEVEN_PARAMS. Here is the call graph for this function: ![]() |
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Method to initialize the elements of the density matrix by filling the diagonal with averaged Mulliken charges. Definition at line 76 of file QCDensityGtr.cpp. References QCMatElemGtr< TPMatrix >::matrix, QC_TRACE_INIT, and QCRestrict. Referenced by QCModelMatrices::buildMatrices(), and QCDensityGtr< TPMatrix >::computeElemsDC(). |
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Definition at line 175 of file QCDensityGtr.cpp. References QCMatElemGtr< TPMatrix >::matrix, QC_TRACE, QCRestrict, and table. |
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Referenced by QCMDSystem< TPSolver >::completeDensityMatrices(), and QCDensityGtr< TPMatrix >::computeElemsDC(). |
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Method to swap the nested matrices of the QCDensityGtr. I specialize this method at that level of the hierarchy of QCMatElemGtr to restrict the access to this method. Thus, only a density matrix can be swpaed with a density matrix Definition at line 160 of file QCDensityGtr.hpp. References QCMatElemGtr< TPMatrix >::getMatrix(), and QCMatElemGtr< TPMatrix >::matrix. Here is the call graph for this function: ![]() |