#include <QCSystem.hpp>
Inheritance diagram for QCSystem:
class QCSystem
Definition at line 38 of file QCSystem.hpp.
Public Member Functions | |
QCFloat | distance (int i, int j) const |
int | getNbAtomicOrbitals (void) const |
int | getNbElectrons (void) const |
int | getSpinMultiplicity (void) const |
int | getSystemCharge (void) const |
QCSubDomainZone | getZone (int) const |
template<class TPParam> | |
void | init (const TPParam *__restrict__ parameters, int nbAtomTypes) |
QCSystem (void) | |
void | setNbAtomicOrbitals (const int &val) |
void | setNbElectrons (const int &val) |
template<class TPParam> | |
void | setParamIndexes (const TPParam *QCRestrict parameters, int nbAtomTypes) |
void | setSpinMultiplicity (const int &val) |
void | setSystemCharge (const int &val) |
template<class TPParam> | |
void | setSystemNumbers (const TPParam *QCRestrict parameters) |
void | writeQCIAtomicSystem (std::ofstream &out) |
virtual | ~QCSystem (void) |
Protected Member Functions | |
const QCSystem & | asBase (void) const |
QCSystem & | asBase (void) |
template<class TPParam> | |
void | setParamIndexes (const TPParam *__restrict__ parameters, int nbAtomTypes) |
template<class TPParam> | |
void | setSystemNumbers (const TPParam *__restrict__ parameters) |
Protected Attributes | |
int | nbAtomicOrbitals |
int | nbElectrons |
int | spinMultiplicity |
int | systemCharge |
Friends | |
ostream & | operator<< (ostream &out, const QCSystem &system) |
class | QCReader |
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Definition at line 29 of file QCSystem.cpp. |
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Definition at line 56 of file QCSystem.hpp. References QC_TRACE_END. |
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Reimplemented from QCAtoms. Definition at line 125 of file QCSystem.hpp. |
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Definition at line 121 of file QCSystem.hpp. Referenced by QCMDSystem< TPSolver >::getRootSystem(), QCGlobalSystem< TPSolver >::getRootSystem(), QCSubDomain::getSystem(), and QCGlobalSystem< TPSolver >::getSystem(). |
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Definition at line 81 of file QCSystem.hpp. References QCAtoms::atoms, COORDX, COORDY, COORDZ, and QCAtoms::DIMENSION. |
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Definition at line 66 of file QCSystem.hpp. References nbElectrons. Referenced by operator<<(), and QCSubDomain::setSystemNumbers(). |
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Definition at line 64 of file QCSystem.hpp. References spinMultiplicity. Referenced by operator<<(), QCSubDomain::setSystemNumbers(), and writeQCIAtomicSystem(). |
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Accessors Definition at line 63 of file QCSystem.hpp. References systemCharge. Referenced by operator<<(), and writeQCIAtomicSystem(). |
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Reimplemented in QCSubDomain. Definition at line 68 of file QCSystem.hpp. References QC_CORE. |
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Definition at line 164 of file QCSystem.hpp. References QCOrdering::allocateCells(), QCAtoms::nbAtoms, QC_TRACE_INIT, setParamIndexes(), and setSystemNumbers(). Referenced by QCGlobalSystem< TPSolver >::init(). Here is the call graph for this function: ![]() |
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Definition at line 76 of file QCSystem.hpp. References nbAtomicOrbitals. |
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Definition at line 77 of file QCSystem.hpp. References nbElectrons. |
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FIXME: no such atom type Definition at line 37 of file QCSystem.cpp. References QCAtoms::getType(), QCAtoms::nbAtoms, and QCOrdering::setParamIndexAt(). Here is the call graph for this function: ![]() |
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Referenced by init(). |
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Definition at line 75 of file QCSystem.hpp. References spinMultiplicity. Referenced by QCReader::readAtomsFile(). |
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Definition at line 74 of file QCSystem.hpp. References systemCharge. Referenced by QCReader::readAtomsFile(). |
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On affecte les startOrb, soit l indice de depart des OA de l'atome courant dans les matrices du systeme traite. On est dans le system globale Reimplemented in QCSubDomain. Definition at line 71 of file QCSystem.cpp. References QCOrdering::getParamIndexAt(), nbAtomicOrbitals, QCAtoms::nbAtoms, nbElectrons, QCOrdering::setFirstAOAt(), and systemCharge. Here is the call graph for this function: ![]() |
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Reimplemented in QCSubDomain. Referenced by init(). |
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Definition at line 110 of file QCSystem.cpp. References QCAtoms::_connect, QCAtoms::_fragName, QCAtoms::atoms, QCAtoms::atomType, COORDX, COORDY, COORDZ, QCAtoms::DIMENSION, QCAtoms::getNbAtoms(), getSpinMultiplicity(), getSystemCharge(), and table. Referenced by QCMDSystem< TPSolver >::writeSystemOnFile(), and QCGlobalSystem< TPSolver >::writeSystemOnFile(). Here is the call graph for this function: ![]() |
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Definition at line 96 of file QCSystem.cpp. |
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Reimplemented in QCMDSystem< TPSolver >. Definition at line 43 of file QCSystem.hpp. |
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Definition at line 149 of file QCSystem.hpp. Referenced by getNbAtomicOrbitals(), setNbAtomicOrbitals(), setSystemNumbers(), and QCSubDomain::setSystemNumbers(). |
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Definition at line 145 of file QCSystem.hpp. Referenced by getSpinMultiplicity(), setSpinMultiplicity(), and QCSubDomain::setSystemNumbers(). |
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Definition at line 141 of file QCSystem.hpp. Referenced by getSystemCharge(), setSystemCharge(), setSystemNumbers(), and QCSubDomain::setSystemNumbers(). |