QCGlobalSystem< TPSolver > Member List

This is the complete list of members for QCGlobalSystem< TPSolver >, including all inherited members.

_connectQCAtoms [protected]
_fragNameQCAtoms [protected]
_nbAAQCAtoms [protected]
_nbLinksQCAtoms [protected]
allocateAtoms(int nb)QCAtoms [inline]
allocateCells(const int size)QCOrdering [inline, protected]
allocateDisps(void)QCAtoms [inline]
allocateMatrices(TPManager &manager, int nbAtomicOrbitals)QCModelMatrices
QCSystem::asBase(void)QCSystem [inline, protected]
QCSystem::asBase(void) const QCSystem [inline, protected]
QCModelMatrices::asBase(void)QCModelMatrices [inline, protected]
atomsQCAtoms [protected]
atomTypeQCAtoms [protected]
begin(void)QCGlobalSystem< TPSolver > [inline]
buildGravityCenter(QCPoint3D &G) const QCAtoms [inline]
buildMatrices(TPManager &manager)QCGlobalSystem< TPSolver > [inline]
QCModelMatrices::buildMatrices(TPManager &manager, typename TPManager::TSystem::QCIterator &workingSystem)QCModelMatrices
buildPartitioner(QCPartitioner< TPSystem > *&, const QCGeneralData &, const QCFiles &, const int *, const int)QCGlobalSystem< TPSolver > [inline]
cellsQCOrdering [protected]
checkData(const QCGeneralData &data)QCGlobalSystem< TPSolver >
computeEnergyDerivatives(TPManager &manager)QCGlobalSystem< TPSolver >
coreEnergyQCEnergies [protected]
degenerQCModelMatrices [protected]
deltaFermiEnergyQCEnergies [protected]
densityPQCModelMatrices [protected]
densityPnm1QCModelMatrices [protected]
densityPTildQCModelMatrices [protected]
DIMENSIONQCAtoms [static]
displayDisps(ostream &out)QCAtoms
dispsQCAtoms [protected]
distance(int i, int j) const QCSystem [inline]
divDisps(QCFloat val)QCAtoms [inline]
dOverlapSOnDrQCModelMatrices [protected]
dRepInterElecIntgOnDCoordQCModelMatrices [protected]
eigenValQCModelMatrices [protected]
eigenVectCtQCModelMatrices [protected]
elecEnergyQCEnergies [protected]
elecEnergyETildQCEnergies [protected]
elecEnergyETild1eQCEnergies [protected]
elecEnergyPrevQCEnergies [protected]
end(void)QCGlobalSystem< TPSolver > [inline]
energyQCEnergies [protected]
fermiEnergyQCEnergies [protected]
findMinMax(QCPoint3D &atomMin, QCPoint3D &atomMax) const QCAtoms [inline]
fockFQCModelMatrices [protected]
fockFTildQCModelMatrices [protected]
formationHeatQCEnergies [protected]
fragName(const int i)QCAtoms [inline]
fragTabQCAtoms [protected]
getAtoms(void) const QCAtoms [inline]
getConnectivity(const int i)QCAtoms [inline]
getCoordsAt(int index) const QCAtoms [inline]
getCoreEnergy(void) const QCEnergies [inline]
getCoreEnergy(void)QCEnergies [inline, protected]
getDegener(void)QCModelMatrices [inline]
getDeltaElecEnergy(void) const QCEnergies [inline]
getDeltaFermiEnergy(void) const QCEnergies [inline]
getDeltaFermiEnergy(void)QCEnergies [inline, protected]
getDensityP(void)QCModelMatrices [inline]
getDensityPnm1(void)QCModelMatrices [inline]
getDensityPTild(void)QCModelMatrices [inline]
getDispAt(int index, QCPoint3D &p) const QCAtoms [inline]
getDOverlapSOnDr(void)QCModelMatrices [inline]
getDRepInterElecIntegrals(void)QCModelMatrices [inline]
getEigenVal(void)QCModelMatrices [inline]
getEigenVal(int idx) const QCModelMatrices [inline]
getEigenVectCt(void)QCModelMatrices [inline]
getElecEnergy(void) const QCEnergies [inline]
getElecEnergy(void)QCEnergies [inline, protected]
getElecEnergyETild(void)QCEnergies [inline, protected]
getElecEnergyETild1e(void)QCEnergies [inline, protected]
getEnergy(void) const QCEnergies [inline]
getEnergy(void)QCEnergies [inline, protected]
getFermiEnergy(void) const QCEnergies [inline]
getFermiEnergy(void)QCEnergies [inline, protected]
getFirstAOAt(const int i) const QCOrdering [inline]
getFockF(void)QCModelMatrices [inline]
getFockFTild(void)QCModelMatrices [inline]
getFormationHeat(void) const QCEnergies [inline]
getFormationHeat(void)QCEnergies [inline, protected]
getFragment(int index) const QCAtoms [inline]
getGlobalIdx(int indx) const QCGlobalSystem< TPSolver > [inline]
getHamiltonH(void)QCModelMatrices [inline]
getId(void) const QCGlobalSystem< TPSolver > [inline]
getMatrices(void)QCGlobalSystem< TPSolver > [inline]
getNbAA(void) const QCAtoms [inline]
getNbAtomicOrbitals(void) const QCSystem [inline]
getNbAtoms(void) const QCAtoms [inline]
getNbElectrons(void) const QCSystem [inline]
getNbFrags(void) const QCAtoms [inline]
getNbLinks(void) const QCAtoms [inline]
getOrderingCells(void) const QCOrdering [inline]
getOverlapS(void)QCModelMatrices [inline]
getParamIndexAt(const int i) const QCOrdering [inline]
getPointAt(int index, QCPoint3D &p) const QCAtoms [inline]
getRepInterElecIntegrals(void)QCModelMatrices [inline]
getRootSystem(void)QCGlobalSystem< TPSolver > [inline]
getSpinMultiplicity(void) const QCSystem [inline]
getSystem(void)QCGlobalSystem< TPSolver > [inline]
getSystem(void) const QCGlobalSystem< TPSolver > [inline]
getSystemCharge(void) const QCSystem [inline]
getTotalElecEnergy(void)QCEnergies [inline, protected]
getType(int index) const QCAtoms [inline]
getWeightedDensityP(void)QCModelMatrices [inline]
getZone(int) const QCSystem [inline]
hamiltonHQCModelMatrices [protected]
incrXDisp(int idx, QCFloat val)QCAtoms [inline]
incrYDisp(int idx, QCFloat val)QCAtoms [inline]
incrZDisp(int idx, QCFloat val)QCAtoms [inline]
init(TPManager &manager, const string &path)QCGlobalSystem< TPSolver > [inline]
QCSystem::init(const TPParam *__restrict__ parameters, int nbAtomTypes)QCSystem [inline]
nbAtomicOrbitalsQCSystem [protected]
nbAtomsQCAtoms [protected]
nbElectronsQCSystem [protected]
nbFragsQCAtoms [protected]
overlapSQCModelMatrices [protected]
prepareIterations(TPManager &manager)QCGlobalSystem< TPSolver > [inline]
QCAtoms(void)QCAtoms [inline]
QCAtoms(int nb)QCAtoms [inline]
QCEnergies(void)QCEnergies [inline, protected]
QCGlobalSystem(void)QCGlobalSystem< TPSolver > [inline]
QCGlobalSystem(int &, char **&)QCGlobalSystem< TPSolver > [inline]
QCModelMatrices(void)QCModelMatrices [protected]
QCOrdering(void)QCOrdering [inline, protected]
QCSystem(void)QCSystem
readDensityFromFile(const QCFiles &files, const string &path)QCGlobalSystem< TPSolver >
readDensityFromFileAscii(const QCFiles &files, const string &path)QCGlobalSystem< TPSolver >
readDensityFromFileBinary(const QCFiles &files, const string &path)QCGlobalSystem< TPSolver >
repInterElecIntegralsQCModelMatrices [protected]
resetDisps(void)QCAtoms [inline]
setCoreEnergy(const QCFloat &val)QCEnergies [inline]
setDeltaFermiEnergy(const QCFloat &val)QCEnergies [inline]
setElecEnergy(const QCFloat &val)QCEnergies [inline]
setEnergy(const QCFloat &val)QCEnergies [inline]
setFermiEnergy(const QCFloat &val)QCEnergies [inline]
setFirstAOAt(const int i, const int val)QCOrdering [inline]
setFormationHeat(const QCFloat &val)QCEnergies [inline]
setFragment(int index, int fragNumber)QCAtoms [inline, protected]
setNbAA(const int n)QCAtoms [inline]
setNbAtomicOrbitals(const int &val)QCSystem [inline]
setNbElectrons(const int &val)QCSystem [inline]
setNbLinks(const int nbLink)QCAtoms [inline]
setParamIndexAt(const int i, const int val)QCOrdering [inline]
setParamIndexes(const TPParam *__restrict__ parameters, int nbAtomTypes)QCSystem [protected]
setParamIndexes(const TPParam *QCRestrict parameters, int nbAtomTypes)QCSystem
setPointAt(int index, const QCFloat *array)QCAtoms [inline, protected]
setPointAt(int index, const QCPoint3D &p)QCAtoms [inline, protected]
setSpinMultiplicity(const int &val)QCSystem [inline]
setSystemCharge(const int &val)QCSystem [inline]
setSystemNumbers(const TPParam *__restrict__ parameters)QCSystem [protected]
setSystemNumbers(const TPParam *QCRestrict parameters)QCSystem
setType(int index, int type)QCAtoms [inline, protected]
spinMultiplicityQCSystem [protected]
squareDensityPQCModelMatrices [protected]
swap(const int index1, const int index2)QCAtoms [inline]
systemChargeQCSystem [protected]
threeIdMDensityPQCModelMatrices [protected]
totalElecEnergyQCEnergies [protected]
TSolver typedefQCGlobalSystem< TPSolver >
weightedDensityPQCModelMatrices [protected]
writeDensityOnFileAscii(const QCFiles &files, const string &path)QCGlobalSystem< TPSolver >
writeDensityOnFileBinary(const QCFiles &files, const string &path)QCGlobalSystem< TPSolver >
writeQCIAtomicSystem(std::ofstream &out)QCSystem
writeSystemOnFile(const QCFiles &files, const string &path)QCGlobalSystem< TPSolver >
~QCAtoms(void)QCAtoms [inline, virtual]
~QCEnergies(void)QCEnergies [inline, protected]
~QCModelMatrices(void)QCModelMatrices [protected, virtual]
~QCOrdering(void)QCOrdering [inline, protected]
~QCSystem(void)QCSystem [inline, virtual]


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