QCHamiltonGtr< TPMatrix > Class Template Reference

#include <QCHamiltonGtr.hpp>

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Detailed Description

template<class TPMatrix>
class QCHamiltonGtr< TPMatrix >

class QCHamiltonGtr

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)


Constructor & Destructor Documentation

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

Basic constructor

Definition at line 45 of file QCHamiltonGtr.cpp.

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

Definition at line 55 of file QCHamiltonGtr.cpp.


Member Function Documentation

template<class TPMatrix>
template<class TPParam>
void QCHamiltonGtr< TPMatrix >::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
 

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.

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template<class TPMatrix>
template<class TPParam>
void QCHamiltonGtr< TPMatrix >::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
 

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

template<class TPMatrix>
template<class TPManager>
void QCHamiltonGtr< TPMatrix >::computeElems TPManager &  manager,
typename TPManager::TSystem::QCIterator &  workingSystem
 

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().

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