| _connect | QCAtoms | [protected] |
| _fragName | QCAtoms | [protected] |
| _nbAA | QCAtoms | [protected] |
| _nbLinks | QCAtoms | [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] |
| atoms | QCAtoms | [protected] |
| atomType | QCAtoms | [protected] |
| bFactor | QCSubDomain | [private] |
| buildGravityCenter(QCPoint3D &G) const | QCAtoms | [inline] |
| buildMatrices(TPManager &manager, typename TPManager::TSystem::QCIterator &workingSystem) | QCModelMatrices | |
| cells | QCOrdering | [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] |
| coreEnergy | QCEnergies | [protected] |
| degener | QCModelMatrices | [protected] |
| deltaFermiEnergy | QCEnergies | [protected] |
| densityBlockCount | QCSubDomain | [private] |
| densityBlockIdx | QCSubDomain | [private] |
| densityP | QCModelMatrices | [protected] |
| densityPnm1 | QCModelMatrices | [protected] |
| densityPTild | QCModelMatrices | [protected] |
| DIMENSION | QCAtoms | [static] |
| displayDisps(ostream &out) | QCAtoms | |
| disps | QCAtoms | [protected] |
| distance(int i, int j) const | QCSystem | [inline] |
| divDisps(QCFloat val) | QCAtoms | [inline] |
| domainId | QCSubDomain | [private] |
| dOverlapSOnDr | QCModelMatrices | [protected] |
| dRepInterElecIntgOnDCoord | QCModelMatrices | [protected] |
| eigenVal | QCModelMatrices | [protected] |
| eigenVectCt | QCModelMatrices | [protected] |
| elecEnergy | QCEnergies | [protected] |
| elecEnergyETild | QCEnergies | [protected] |
| elecEnergyETild1e | QCEnergies | [protected] |
| elecEnergyPrev | QCEnergies | [protected] |
| energy | QCEnergies | [protected] |
| fermiEnergy | QCEnergies | [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] |
| fockF | QCModelMatrices | [protected] |
| fockFTild | QCModelMatrices | [protected] |
| formationHeat | QCEnergies | [protected] |
| fragName(const int i) | QCAtoms | [inline] |
| fragTab | QCAtoms | [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] |
| globalDomainId | QCSubDomain | [private] |
| globalIdx | QCSubDomain | [private] |
| hamiltonH | QCModelMatrices | [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 | |
| nbAOCoreShell1 | QCSubDomain | [private] |
| nbAOShell2 | QCSubDomain | [private] |
| nbAtomCoreShell1 | QCSubDomain | [private] |
| nbAtomicOrbitals | QCSystem | [protected] |
| nbAtoms | QCAtoms | [protected] |
| nbAtomShell2 | QCSubDomain | [private] |
| nbElectrons | QCSystem | [protected] |
| nbFilledOM | QCSubDomain | [private] |
| nbFrags | QCAtoms | [protected] |
| nbOccupiedOM | QCSubDomain | [private] |
| operator<<(ostream &out, const QCSubDomain &domain) | QCSubDomain | [friend] |
| orbitalOccupN | QCSubDomain | [private] |
| overlapMap | QCSubDomain | [private] |
| overlapMapSize | QCSubDomain | [private] |
| overlapS | QCModelMatrices | [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 | |
| repInterElecIntegrals | QCModelMatrices | [protected] |
| resetDisps(void) | QCAtoms | [inline] |
| rootSystem | QCSubDomain | [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] |
| spinMultiplicity | QCSystem | [protected] |
| squareDensityP | QCModelMatrices | [protected] |
| swap(int i, int j) | QCSubDomain | [inline, private] |
| systemCharge | QCSystem | [protected] |
| threeIdMDensityP | QCModelMatrices | [protected] |
| totalElecEnergy | QCEnergies | [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 | |
| weight | QCSubDomain | [private] |
| weightedDensityP | QCModelMatrices | [protected] |
| writeInFileNew(std::ofstream &out) | QCSubDomain | |
| writeOverlapStructure() | QCSubDomain | [inline] |
| writeQCIAtomicSystem(std::ofstream &out) | QCSystem | |
| writeSubDomainHeader(std::ofstream &out) | QCSubDomain | |
| zone | QCSubDomain | [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] |