| _connect | QCAtoms | [protected] |
| _fragName | QCAtoms | [protected] |
| _nbAA | QCAtoms | [protected] |
| _nbLinks | QCAtoms | [protected] |
| _partitionType | QCMDSystem< TPSolver > | [protected] |
| addAtom(const QCPoint3D &coords, int type, int globalIdx, int domainIdx, QCSubDomainZone zone, int atomIdx) | QCMDSystem< TPSolver > | |
| addLevels(QCFloat &sumNbElecs, const int *nbOM, QCTopEnergyLevel *topEnergyLevels) | QCMDSystem< TPSolver > | |
| adjustFermiEnergy(TPMDSystem &mdsystem, QCMemory &memory) | QCMDSystem< TPSolver > | |
| adjustFermiEnergyDichotomy(TPMDSystem &system, int *nbOM, QCTopEnergyLevel *topLevel, QCFloat sumNE, QCFloat bmin, QCFloat bmax, QCWay way) | QCMDSystem< TPSolver > | [protected] |
| adjustFermiEnergyMonotone(TPMDSystem &system, int *nbOM, QCTopEnergyLevel *topLevel) | QCMDSystem< TPSolver > | [protected] |
| adjustFermiEnergyNew(TPMDSystem &mdsystem, QCMemory &memory) | QCMDSystem< TPSolver > | |
| adjustFermiEnergySeq(TPMDSystem &mdsystem, QCMemory &memory) | QCMDSystem< TPSolver > | [inline] |
| allocateAtoms(int nb) | QCAtoms | [inline] |
| allocateCells(const int size) | QCOrdering | [inline, protected] |
| allocateDisps(void) | QCAtoms | [inline] |
| allocatePartitioner(QCPartitioner< TPSystem > *&partitioner, const QCGeneralData &data) | QCMDSystem< TPSolver > | |
| allocDomains(const int nb, const int offset=0) | QCMDSystem< TPSolver > | [inline] |
| allocStructures(int sbdId, int nbatoms, int nbAO, int nbovlp, int *sbdIds, int *nbshared) | QCMDSystem< TPSolver > | [inline] |
| applyOptimalDamping(const TPParam *__restrict__ params) | QCMDSystem< TPSolver > | |
| applyOptimalDamping(const TPParam *QCRestrict params) | QCMDSystem< TPSolver > | |
| asBase(void) | QCSystem | [inline, protected] |
| asBase(void) const | QCSystem | [inline, protected] |
| ASC enum value | QCMDSystem< TPSolver > | [protected] |
| atoms | QCAtoms | [protected] |
| atomType | QCAtoms | [protected] |
| begin(void) | QCMDSystem< TPSolver > | [inline] |
| buildGravityCenter(QCPoint3D &G) const | QCAtoms | [inline] |
| buildMatrices(TPManager &manager) | QCMDSystem< TPSolver > | [inline] |
| buildPartitioner(QCPartitioner< TPSystem > *&partitioner, const QCGeneralData &data, const QCFiles &files, const int *charge, const int nb) | QCMDSystem< TPSolver > | |
| calculateLambdaOptDamp(const QCFloat &globalTraceFP1_PP1OfSD, const QCFloat &globalTraceF_PP1OfSD, const QCFloat &globalTraceFP1_POfSD, const QCFloat &globalTraceF_POfSD) | QCMDSystem< TPSolver > | [protected] |
| cells | QCOrdering | [protected] |
| checkData(const QCGeneralData &data) | QCMDSystem< TPSolver > | |
| completeDensityMatrices(TPManager &manager) | QCMDSystem< TPSolver > | |
| completeFockMatricesAndElecEnergy(TPManager &manager, bool isFirstCall, int iter) | QCMDSystem< TPSolver > | |
| completeHamiltonMatrices(TPManager &manager) | QCMDSystem< TPSolver > | |
| computeDichotomyBounds(TPMDSystem &system, int *nbOM, QCFloat &bmin, QCFloat &bmax) | QCMDSystem< TPSolver > | [protected] |
| computeElecEnergy() | QCMDSystem< TPSolver > | |
| computeEnergyDerivatives(TPManager &) | QCMDSystem< TPSolver > | [inline] |
| computeSumOfEigenValOccupied() | QCMDSystem< TPSolver > | |
| coreEnergy | QCEnergies | [protected] |
| deltaFermiEnergy | QCEnergies | [protected] |
| DESC enum value | QCMDSystem< TPSolver > | [protected] |
| DIMENSION | QCAtoms | [static] |
| displayDisps(ostream &out) | QCAtoms | |
| disps | QCAtoms | [protected] |
| distance(int i, int j) const | QCSystem | [inline] |
| divDisps(QCFloat val) | QCAtoms | [inline] |
| domains | QCMDSystem< TPSolver > | [protected] |
| elecEnergy | QCEnergies | [protected] |
| elecEnergyETild | QCEnergies | [protected] |
| elecEnergyETild1e | QCEnergies | [protected] |
| elecEnergyPrev | QCEnergies | [protected] |
| end(void) | QCMDSystem< TPSolver > | [inline] |
| energy | QCEnergies | [protected] |
| fermiEnergy | QCEnergies | [protected] |
| fermiFCall | QCMDSystem< TPSolver > | [protected] |
| fillMaps(int nbsbd, const int *domainIdxs, const QCSubDomainZone *zones, const int *atomIdxs) | QCMDSystem< TPSolver > | |
| fillMaps(const std::vector< QCAtomIn > &v) | QCMDSystem< TPSolver > | |
| findMinMax(QCPoint3D &atomMin, QCPoint3D &atomMax) const | QCAtoms | [inline] |
| formationHeat | QCEnergies | [protected] |
| fragName(const int i) | QCAtoms | [inline] |
| fragTab | QCAtoms | [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] |
| getDeltaElecEnergy(void) const | QCEnergies | [inline] |
| getDeltaFermiEnergy(void) const | QCEnergies | [inline] |
| getDeltaFermiEnergy(void) | QCEnergies | [inline, protected] |
| getDispAt(int index, QCPoint3D &p) const | QCAtoms | [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] |
| getFormationHeat(void) const | QCEnergies | [inline] |
| getFormationHeat(void) | QCEnergies | [inline, protected] |
| getFragment(int index) const | QCAtoms | [inline] |
| getGlobalMinMax(QCFloat &, QCFloat &) | QCMDSystem< TPSolver > | [inline] |
| getIterator(int idx) | QCMDSystem< TPSolver > | [inline] |
| getNbAA(void) const | QCAtoms | [inline] |
| getNbAtomicOrbitals(void) const | QCSystem | [inline] |
| getNbAtoms(void) const | QCAtoms | [inline] |
| getNbDomains(void) const | QCMDSystem< TPSolver > | [inline] |
| getNbElectrons(void) const | QCSystem | [inline] |
| getNbFrags(void) const | QCAtoms | [inline] |
| getNbLinks(void) const | QCAtoms | [inline] |
| getNproc(void) const | QCMDSystem< TPSolver > | [inline] |
| getOrderingCells(void) const | QCOrdering | [inline] |
| getParamIndexAt(const int i) const | QCOrdering | [inline] |
| getPointAt(int index, QCPoint3D &p) const | QCAtoms | [inline] |
| getRank(void) const | QCMDSystem< TPSolver > | [inline] |
| getRootSystem(void) | QCMDSystem< TPSolver > | [inline] |
| getRootSystem(void) const | QCMDSystem< TPSolver > | [inline] |
| getSpinMultiplicity(void) const | QCSystem | [inline] |
| getSubDomain(const int i) const | QCMDSystem< TPSolver > | [inline] |
| getSystemCharge(void) const | QCSystem | [inline] |
| getTotalElecEnergy(void) | QCEnergies | [inline, protected] |
| getTotalSumNbElecs(QCFloat *, int) | QCMDSystem< TPSolver > | [inline] |
| getTotalSumTrace(void) | QCMDSystem< TPSolver > | |
| getType(int index) const | QCAtoms | [inline] |
| getZone(int) const | QCSystem | [inline] |
| 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) | QCMDSystem< TPSolver > | |
| QCSystem::init(const TPParam *__restrict__ parameters, int nbAtomTypes) | QCSystem | [inline] |
| nbAtomicOrbitals | QCSystem | [protected] |
| nbAtoms | QCAtoms | [protected] |
| nbDomains | QCMDSystem< TPSolver > | [protected] |
| nbElectrons | QCSystem | [protected] |
| nbFrags | QCAtoms | [protected] |
| offset | QCMDSystem< TPSolver > | [protected] |
| prepareFockMatrices(TPManager &manager, bool isFirstCall) | QCMDSystem< TPSolver > | [inline] |
| prepareIterations(TPManager &manager) | QCMDSystem< TPSolver > | [inline] |
| QCAtoms(void) | QCAtoms | [inline] |
| QCAtoms(int nb) | QCAtoms | [inline] |
| QCEnergies(void) | QCEnergies | [inline, protected] |
| QCIterator class | QCMDSystem< TPSolver > | [friend] |
| QCMDSystem(void) | QCMDSystem< TPSolver > | |
| QCMDSystem(int &, char **&) | QCMDSystem< TPSolver > | [inline] |
| QCOrdering(void) | QCOrdering | [inline, protected] |
| QCReader class | QCMDSystem< TPSolver > | [friend] |
| QCSystem(void) | QCSystem | |
| QCWay enum name | QCMDSystem< TPSolver > | [protected] |
| readDensityFromFileAscii(const QCFiles &files, const string &path) | QCMDSystem< TPSolver > | |
| readDistDensityFromFileAscii(std::ifstream &data, const int nproc) | QCMDSystem< TPSolver > | |
| readSharedDensityFromFileAscii(std::ifstream &data, const std::string &fileName) | QCMDSystem< TPSolver > | |
| removeLevels(QCFloat &sumNbElecs, QCTopEnergyLevel *topEnergyLevels) | QCMDSystem< TPSolver > | |
| resetDisps(void) | QCAtoms | [inline] |
| setCoreEnergy(const QCFloat &val) | QCEnergies | [inline] |
| setDeltaFermiEnergy(const QCFloat &val) | QCEnergies | [inline] |
| setDomainsNumbers(const TPParam *__restrict__ params) | QCMDSystem< TPSolver > | [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] |
| sortSDOverlapments(void) | QCMDSystem< TPSolver > | [inline] |
| spinMultiplicity | QCSystem | [protected] |
| swap(const int index1, const int index2) | QCAtoms | [inline] |
| systemCharge | QCSystem | [protected] |
| testConvergence(QCFloat &error, QCFloat threshold) | QCMDSystem< TPSolver > | |
| totalElecEnergy | QCEnergies | [protected] |
| totalNbDomains | QCMDSystem< TPSolver > | [protected] |
| TSolver typedef | QCMDSystem< TPSolver > | |
| writeDensityOnFileAscii(TPManager &manager, const string &path) | QCMDSystem< TPSolver > | |
| writeDensityOnFileAscii(TPManager &manager, const std::string &path) | QCMDSystem< TPSolver > | |
| writeLocalDensityOnFilesAscii(TPManager &manager, const string &path) | QCMDSystem< TPSolver > | |
| writeLocalDensityOnFilesAscii(TPManager &manager, const std::string &path) | QCMDSystem< TPSolver > | |
| writeOrbitalPartition(TPManager &manager, const string &path) | QCMDSystem< TPSolver > | |
| writeOrbitalPartition(TPManager &manager, const std::string &path) | QCMDSystem< TPSolver > | |
| writeQCIAtomicSystem(std::ofstream &out) | QCSystem | |
| writeSystemOnFile(const QCFiles &files, const string &path) | QCMDSystem< TPSolver > | |
| ~QCAtoms(void) | QCAtoms | [inline, virtual] |
| ~QCEnergies(void) | QCEnergies | [inline, protected] |
| ~QCMDSystem(void) | QCMDSystem< TPSolver > | |
| ~QCOrdering(void) | QCOrdering | [inline, protected] |
| ~QCSystem(void) | QCSystem | [inline, virtual] |