QCSubDomain Member List

This is the complete list of members for QCSubDomain, including all inherited members.

_connectQCAtoms [protected]
_fragNameQCAtoms [protected]
_nbAAQCAtoms [protected]
_nbLinksQCAtoms [protected]
addOverlpIndirectionInfo(int remoteSbdId, int atomIdx, int remoteAtomIdx, QCSubDomainZone remoteZone)QCSubDomain
allocateAtoms(int nb)QCAtoms [inline]
allocateCells(const int size)QCOrdering [inline, protected]
allocateDisps(void)QCAtoms [inline]
allocateMatrices(TPManager &manager, int nbAtomicOrbitals)QCModelMatrices
allocStructures(int nbatoms, int nbao, int nbovrlp, const int *sbdIds, const int *nbshared)QCSubDomain
allocStructures(QCPartSubDomain &domain)QCSubDomain
QCSystem::asBase(void)QCSystem [inline, protected]
QCSystem::asBase(void) const QCSystem [inline, protected]
QCModelMatrices::asBase(void)QCModelMatrices [inline, protected]
atomsQCAtoms [protected]
atomTypeQCAtoms [protected]
bFactorQCSubDomain [private]
buildGravityCenter(QCPoint3D &G) const QCAtoms [inline]
buildMatrices(TPManager &manager, typename TPManager::TSystem::QCIterator &workingSystem)QCModelMatrices
cellsQCOrdering [protected]
computeBFactor(const TPParam *__restrict__ parameters)QCSubDomain
computeBFactor(const TPParam *QCRestrict parameters)QCSubDomain
containsNonShell2(int mapidx) const QCSubDomain [inline]
copyAtomOverlpInto(QCFloat *atomsBuff, int *orderBuff, int *ovrlpBuff, QCSubDomainZone *zoneBuff, int *blockBuff=NULL)QCSubDomain [inline]
coreEnergyQCEnergies [protected]
degenerQCModelMatrices [protected]
deltaFermiEnergyQCEnergies [protected]
densityBlockCountQCSubDomain [private]
densityBlockIdxQCSubDomain [private]
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]
domainIdQCSubDomain [private]
dOverlapSOnDrQCModelMatrices [protected]
dRepInterElecIntgOnDCoordQCModelMatrices [protected]
eigenValQCModelMatrices [protected]
eigenVectCtQCModelMatrices [protected]
elecEnergyQCEnergies [protected]
elecEnergyETildQCEnergies [protected]
elecEnergyETild1eQCEnergies [protected]
elecEnergyPrevQCEnergies [protected]
energyQCEnergies [protected]
fermiEnergyQCEnergies [protected]
fillAtomInStructure(std::vector< std::vector< QCAtomIn > > &v)QCSubDomain
fillDensityArray(const TPParam *__restrict__ parameters, QCFloat *__restrict__ &densityArray, bool alloc=false)QCSubDomain
fillDensityArray(const TPParam *QCRestrict parameters, QCFloat *QCRestrict &densityArray, bool alloc)QCSubDomain
fillWeight(const QCGeneralData &data)QCSubDomain
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]
getBFactor(void)QCSubDomain [inline]
getBFactor(int idx) const QCSubDomain [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]
getDensityBlockCount(void) const QCSubDomain [inline]
getDensityBlockIdx(int idx) const QCSubDomain [inline]
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(const int idx) const QCSubDomain [inline]
getGlobalIdxs(void) const QCSubDomain [inline]
getHamiltonH(void)QCModelMatrices [inline]
getId(void) const QCSubDomain [inline]
getIndLocalIdx(int mapidx, int cellidx)QCSubDomain [inline]
getIndRemoteIdx(int mapidx, int cellidx)QCSubDomain [inline]
getMapOffset(int sbdId) const QCSubDomain [inline]
getMatrices(void)QCSubDomain [inline]
getNbAA(void) const QCAtoms [inline]
getNbAOCoreShell1(void) const QCSubDomain [inline]
getNbAOShell2(void) const QCSubDomain [inline]
getNbAtomCoreShell1(void) const QCSubDomain [inline]
getNbAtomicOrbitals(void) const QCSystem [inline]
getNbAtoms(void) const QCAtoms [inline]
getNbAtomShell2(void) const QCSubDomain [inline]
getNbElectrons(void) const QCSystem [inline]
getNbFilledOM(void) const QCSubDomain [inline]
getNbFrags(void) const QCAtoms [inline]
getNbLinks(void) const QCAtoms [inline]
getNbOccupiedOM(void) const QCSubDomain [inline]
getNbOverlpSD(void) const QCSubDomain [inline]
getNbSharedAtoms(int mapidx) const QCSubDomain [inline]
getOrbitalOccupN(void)QCSubDomain [inline]
getOrbitalOccupN(int idx) const QCSubDomain [inline]
getOrderingCells(void) const QCOrdering [inline]
getOverlapMap(void)QCSubDomain [inline]
getOverlapMapSize(void) const QCSubDomain [inline]
getOverlapS(void)QCModelMatrices [inline]
getParamIndexAt(const int i) const QCOrdering [inline]
getPointAt(int index, QCPoint3D &p) const QCAtoms [inline]
getRemDomainId(int mapidx) const QCSubDomain [inline]
getRemoteIdx(int sbdId, int atomIdx) const QCSubDomain [inline]
getRepInterElecIntegrals(void)QCModelMatrices [inline]
getRootSystem(void) const QCSubDomain [inline]
getSpinMultiplicity(void) const QCSystem [inline]
getSystem(void)QCSubDomain [inline]
getSystem(void) const QCSubDomain [inline]
getSystemCharge(void) const QCSystem [inline]
getTotalElecEnergy(void)QCEnergies [inline, protected]
getType(int index) const QCAtoms [inline]
getWeightedDensityP(void)QCModelMatrices [inline]
getZone(int idx) const QCSubDomain [inline]
getZone() const QCSubDomain [inline]
globalDomainIdQCSubDomain [private]
globalIdxQCSubDomain [private]
hamiltonHQCModelMatrices [protected]
incrXDisp(int idx, QCFloat val)QCAtoms [inline]
incrYDisp(int idx, QCFloat val)QCAtoms [inline]
incrZDisp(int idx, QCFloat val)QCAtoms [inline]
init(const TPParam *__restrict__ parameters, int nbAtomTypes)QCSystem [inline]
initWeightedDensity(const TPParam *__restrict__)QCSubDomain
initWeightedDensity(const TPParam *QCRestrict parameters)QCSubDomain
modifyMatricesAndEnergy(const QCFloat &lambdaOpt)QCSubDomain
nbAOCoreShell1QCSubDomain [private]
nbAOShell2QCSubDomain [private]
nbAtomCoreShell1QCSubDomain [private]
nbAtomicOrbitalsQCSystem [protected]
nbAtomsQCAtoms [protected]
nbAtomShell2QCSubDomain [private]
nbElectronsQCSystem [protected]
nbFilledOMQCSubDomain [private]
nbFragsQCAtoms [protected]
nbOccupiedOMQCSubDomain [private]
operator<<(ostream &out, const QCSubDomain &domain)QCSubDomain [friend]
orbitalOccupNQCSubDomain [private]
overlapMapQCSubDomain [private]
overlapMapSizeQCSubDomain [private]
overlapSQCModelMatrices [protected]
prepareIterations(TPManager &manager)QCModelMatrices
printHeadOfInternalStructure()QCSubDomain
QCAtoms(void)QCAtoms [inline]
QCAtoms(int nb)QCAtoms [inline]
QCEnergies(void)QCEnergies [inline, protected]
QCModelMatrices(void)QCModelMatrices [protected]
QCOrdering(void)QCOrdering [inline, protected]
QCSubDomain(void)QCSubDomain
QCSubDomain(const QCSystem *root)QCSubDomain
QCSystem(void)QCSystem
repInterElecIntegralsQCModelMatrices [protected]
resetDisps(void)QCAtoms [inline]
rootSystemQCSubDomain [private]
setAtomOverlpFrom(QCFloat *atomsBuff, int *orderBuff, int *ovrlpBuff, QCSubDomainZone *zoneBuff, int *blockBuff=NULL)QCSubDomain [inline]
setCoreEnergy(const QCFloat &val)QCEnergies [inline]
setDeltaFermiEnergy(const QCFloat &val)QCEnergies [inline]
setDensityBlockIdx(int idx, int val)QCSubDomain [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]
setGlobalIdx(int idx, int val)QCSubDomain [inline]
setGlobalIndex(const int id)QCSubDomain [inline]
setId(int id)QCSubDomain [inline]
setNbAA(const int n)QCAtoms [inline]
setNbAtomicOrbitals(const int &val)QCSystem [inline]
setNbElectrons(const int &val)QCSystem [inline]
setNbFilledOccupiedOM(int filled, int occup)QCSubDomain [inline]
setNbLinks(const int nbLink)QCAtoms [inline]
setOrbitalOccupN(int idx, QCFloat val)QCSubDomain [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]
setRootSystem(const QCSystem *root)QCSubDomain [inline]
setSpinMultiplicity(const int &val)QCSystem [inline]
setSystemCharge(const int &val)QCSystem [inline]
setSystemNumbers(const TPParam *__restrict__ parameters)QCSubDomain
setSystemNumbers(const TPParam *QCRestrict parameters)QCSubDomain
setType(int index, int type)QCAtoms [inline, protected]
setZone(int idx, QCSubDomainZone val)QCSubDomain [inline]
sort(int offset)QCSubDomain [inline, private]
sortOverlapments(void)QCSubDomain [inline]
spinMultiplicityQCSystem [protected]
squareDensityPQCModelMatrices [protected]
swap(int i, int j)QCSubDomain [inline, private]
systemChargeQCSystem [protected]
threeIdMDensityPQCModelMatrices [protected]
totalElecEnergyQCEnergies [protected]
traceProductCoreShell1(const TPParam *__restrict__ parameters, QCSymMatrix &__restrict__ fockMatrix, QCSymMatrix &__restrict__ densityMatrix)QCSubDomain
traceProductCoreShell1(const TPParam *QCRestrict parameters, QCSymMatrix &QCRestrict fockMatrix, QCSymMatrix &QCRestrict densityMatrix)QCSubDomain
unsetAtomOverlp(void)QCSubDomain [inline]
updateInternalStructure()QCSubDomain
weightQCSubDomain [private]
weightedDensityPQCModelMatrices [protected]
writeInFileNew(std::ofstream &out)QCSubDomain
writeOverlapStructure()QCSubDomain [inline]
writeQCIAtomicSystem(std::ofstream &out)QCSystem
writeSubDomainHeader(std::ofstream &out)QCSubDomain
zoneQCSubDomain [private]
~QCAtoms(void)QCAtoms [inline, virtual]
~QCEnergies(void)QCEnergies [inline, protected]
~QCModelMatrices(void)QCModelMatrices [protected, virtual]
~QCOrdering(void)QCOrdering [inline, protected]
~QCSubDomain(void)QCSubDomain
~QCSystem(void)QCSystem [inline, virtual]


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