#include <QCHamiltonGtr.hpp>
Inheritance diagram for QCHamiltonGtr< TPMatrix >:
Definition at line 41 of file QCHamiltonGtr.hpp.
Public Member Functions | |
template<class TPParam> | |
void | completeElems (const TPParam *QCRestrict params, const QCSubDomain &QCRestrict workingDomain, const QCSubDomain &QCRestrict remoteDomain, QCRepInterElec &QCRestrict repInterElecIntegrals, QCSymMatrix &QCRestrict hamiltonHAA, const QCGeneralData &data, int step, int nbDomains) |
template<class TPParam> | |
void | completeElems (const TPParam *__restrict__ params, const QCSubDomain &__restrict__ workingDomain, const QCSubDomain &__restrict__ remoteDomain, QCRepInterElec &__restrict__ repInterElecIntegrals, QCSymMatrix &__restrict__ hamiltonHAA, const QCGeneralData &data, int step, int nbDomains) |
template<class TPManager> | |
void | computeElems (TPManager &manager, typename TPManager::TSystem::QCIterator &workingSystem) |
QCHamiltonGtr (void) | |
virtual | ~QCHamiltonGtr (void) |
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Basic constructor Definition at line 45 of file QCHamiltonGtr.cpp. |
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Definition at line 55 of file QCHamiltonGtr.cpp. |
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Definition at line 249 of file QCHamiltonGtr.cpp. References COORDX, COORDY, COORDZ, QCGeneralData::getPartitionType(), QCMatElemGtr< TPMatrix >::matrix, QC_CORE, QC_DIXON_PART, QC_SHELL1, QC_SHELL2, QC_STANDARD_PART, and QCRestrict. Here is the call graph for this function: ![]() |
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Referenced by QCMDSystem< TPSolver >::completeHamiltonMatrices(). |
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Computation of the elements of the Hamilton matrix Definition at line 67 of file QCHamiltonGtr.cpp. References COORDX, COORDY, COORDZ, QCGeneralData::getPartitionType(), QCMatElemGtr< TPMatrix >::matrix, QC_CORE, QC_DIXON_PART, QC_HALF, QC_SHELL2, QC_STANDARD_PART, and QCRestrict. Referenced by QCModelMatrices::buildMatrices(). Here is the call graph for this function: ![]() |