#include <QCOverlapGtr.hpp>
Inheritance diagram for QCOverlapGtr< TPMatrix >:
Definition at line 39 of file QCOverlapGtr.hpp.
Public Member Functions | |
template<class TPManager> | |
void | computeDerivatives (TPManager &manager, typename TPManager::TSystem::QCIterator &workingSystem, const QCPoint3D &shift, const QCFloat &QCRestrict inv2DeltaQ) |
template<class TPManager> | |
void | computeDerivatives (TPManager &managerInst, typename TPManager::TSystem::QCIterator &workingSystem, const QCPoint3D &shift, const QCFloat &__restrict__ inv2DeltaQ=QC_ZERO) |
template<class TPParam> | |
void | computeElems (const TPParam *QCRestrict parameters, const QCSystem &QCRestrict system, QCMatrix &QCRestrict overlapSAB, int nbMaxOrbTypes, const QCPoint3D &QCRestrict shift) |
template<class TPParam> | |
void | computeElems (const TPParam *__restrict__ parameters, const QCSystem &__restrict__ system, QCMatrix &__restrict__ overlapSAB, int nbMaxOrbTypes, const QCPoint3D &__restrict__ shift=QC_ORIGIN3D) |
template<class TPManager> | |
void | computeElems (TPManager &manager, typename TPManager::TSystem::QCIterator &workingSystem, const QCPoint3D &shift=QC_ORIGIN3D) |
template<class TPParam> | |
void | computeElemsAux (const QCPoint3D &QCRestrict coordsA, const TPParam &QCRestrict paramA, int expHalfIndexA, const QCPoint3D &QCRestrict coordsB, const TPParam &QCRestrict paramB, int expHalfIndexB, QCMatrix &QCRestrict overlapSAB, const QCPoint3D &shift) |
template<class TPParam> | |
void | computeElemsAux (const QCPoint3D &__restrict__ coordsA, const TPParam &__restrict__ paramA, int expHalfIndexA, const QCPoint3D &__restrict__ coordsB, const TPParam &__restrict__ paramB, int expHalfIndexB, QCMatrix &__restrict__ overlapSAB, const QCPoint3D &shift=QC_ORIGIN3D) |
template<class TPParam> | |
void | FillDzetaVector (const TPParam *QCRestrict params, const int &nbParameters, const int &nbMaxOrbTypes, QCFloat *QCRestrict dzetaVector) |
template<class TPParam> | |
void | FillQuantNumNVector (const TPParam *QCRestrict params, const int &nbParameters, int *QCRestrict quantNumNVector) |
QCOverlapGtr (const int &dim) | |
QCOverlapGtr (void) | |
virtual | ~QCOverlapGtr (void) |
Static Public Member Functions | |
static void | DestroyExpHalfVector (void) |
template<class TPManager> | |
static void | FillExpHalfVector (TPManager &manager) |
Static Private Member Functions | |
template<class TPParam> | |
static void | FillDzetaVector (const TPParam *__restrict__ params, const int &nbParameters, const int &nbMaxOrbTypes, QCFloat *__restrict__ dzetaVector) |
template<class TPParam> | |
static void | FillQuantNumNVector (const TPParam *__restrict__ params, const int &nbParameter, int *__restrict__ quantNumNVectors) |
Static Private Attributes | |
static QCFloat * | ExpHalfVector = NULL |
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Basic constructor Definition at line 55 of file QCOverlapGtr.cpp. |
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Definition at line 66 of file QCOverlapGtr.cpp. |
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destructor Definition at line 77 of file QCOverlapGtr.cpp. |
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Calcul de la matrice des derivees des integrales de recouvrement. Definition at line 340 of file QCOverlapGtr.cpp. References QCOverlapGtr< TPMatrix >::computeElems(), QCMatElemGtr< TPMatrix >::getMatrix(), QCMatElemGtr< TPMatrix >::matrix, QCSymMatrix::printInFile(), QC_NUMERICAL_DERIVATION, and QCRestrict. Here is the call graph for this function: ![]() |
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Calculation of the derivatives of the overlap integrals. Referenced by QCGlobalSystem< TPSolver >::computeEnergyDerivatives(). |
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Computation of the elements of the overlap matrix. Les premiers indexes d'orbitales de A et B dans la matrice complete du systeme. On recupere les parametres avec des restrict La double boucle sur les atomes. je prends i < j. On remet la sous-matrice a sa place dans la matrice globale. On insere overlapSab dans la matrice generale. Attention, la matrice renvoyee n est pas symetrique, c est normal. Definition at line 197 of file QCOverlapGtr.cpp. References QCOverlapGtr< TPMatrix >::computeElemsAux(), QCMatElemGtr< TPMatrix >::matrix, QC_ONE, and QCRestrict. Here is the call graph for this function: ![]() |
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Computation of the elements of the overlap matrix. |
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Computation of the elements of the overlap matrix. Definition at line 155 of file QCOverlapGtr.cpp. References QCRestrict. Referenced by QCModelMatrices::buildMatrices(), and QCOverlapGtr< TPMatrix >::computeDerivatives(). |
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Definition at line 279 of file QCOverlapGtr.cpp. References COORDX, COORDY, COORDZ, QCOverlapGtr< TPMatrix >::ExpHalfVector, and QCFortran. |
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Partial computation of the elements of the overlap matrix. Referenced by QCOverlapGtr< TPMatrix >::computeElems(). |
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Delete the ExpHalf array. Definition at line 138 of file QCOverlapGtr.cpp. References QCOverlapGtr< TPMatrix >::ExpHalfVector. |
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Remplissage du tableau d exposants de Slater avec les exposant recuperes dans le tableau des parametres effectivement connus, (<=> lus dans le fichier de parametres) Attention, remplissage du tableau par rapport a l'indicage fortran. Definition at line 424 of file QCOverlapGtr.cpp. |
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Filling of the array of Slater exponents with the values recovered from the array of known parameters(<=> read in the parameter file). Referenced by QCOverlapGtr< TPMatrix >::FillExpHalfVector(). |
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Fill the ExpHalf array which is used in computeElems. Definition at line 89 of file QCOverlapGtr.cpp. References QCOverlapGtr< TPMatrix >::ExpHalfVector, QCOverlapGtr< TPMatrix >::FillDzetaVector(), QCOverlapGtr< TPMatrix >::FillQuantNumNVector(), QCFortran, and QCRestrict. Referenced by QCManager< TPModel, TPSystem >::init(). Here is the call graph for this function: ![]() |
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Remplissage du tableau de nombres quantiques n avec les nombre quantiques recuperes dans le tableau des parametres effectivement connus, (<=> lus dans le fichier de parametres). Definition at line 404 of file QCOverlapGtr.cpp. |
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Filling of the array of quantum numbers n with the values recovered from the array of known parameters(<=> read in the parameter file). Referenced by QCOverlapGtr< TPMatrix >::FillExpHalfVector(). |
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An utility array of intermediate value used in the overlap calculations calculations. The array is static since each overlap instance uses the same quantum model. Definition at line 173 of file QCOverlapGtr.hpp. Referenced by QCOverlapGtr< TPMatrix >::computeElemsAux(), QCOverlapGtr< TPMatrix >::DestroyExpHalfVector(), and QCOverlapGtr< TPMatrix >::FillExpHalfVector(). |