QCMDSystem< TPSolver > Member List

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

_connectQCAtoms [protected]
_fragNameQCAtoms [protected]
_nbAAQCAtoms [protected]
_nbLinksQCAtoms [protected]
_partitionTypeQCMDSystem< 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 valueQCMDSystem< TPSolver > [protected]
atomsQCAtoms [protected]
atomTypeQCAtoms [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]
cellsQCOrdering [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 >
coreEnergyQCEnergies [protected]
deltaFermiEnergyQCEnergies [protected]
DESC enum valueQCMDSystem< TPSolver > [protected]
DIMENSIONQCAtoms [static]
displayDisps(ostream &out)QCAtoms
dispsQCAtoms [protected]
distance(int i, int j) const QCSystem [inline]
divDisps(QCFloat val)QCAtoms [inline]
domainsQCMDSystem< TPSolver > [protected]
elecEnergyQCEnergies [protected]
elecEnergyETildQCEnergies [protected]
elecEnergyETild1eQCEnergies [protected]
elecEnergyPrevQCEnergies [protected]
end(void)QCMDSystem< TPSolver > [inline]
energyQCEnergies [protected]
fermiEnergyQCEnergies [protected]
fermiFCallQCMDSystem< 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]
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]
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]
nbAtomicOrbitalsQCSystem [protected]
nbAtomsQCAtoms [protected]
nbDomainsQCMDSystem< TPSolver > [protected]
nbElectronsQCSystem [protected]
nbFragsQCAtoms [protected]
offsetQCMDSystem< 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 classQCMDSystem< TPSolver > [friend]
QCMDSystem(void)QCMDSystem< TPSolver >
QCMDSystem(int &, char **&)QCMDSystem< TPSolver > [inline]
QCOrdering(void)QCOrdering [inline, protected]
QCReader classQCMDSystem< TPSolver > [friend]
QCSystem(void)QCSystem
QCWay enum nameQCMDSystem< 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]
spinMultiplicityQCSystem [protected]
swap(const int index1, const int index2)QCAtoms [inline]
systemChargeQCSystem [protected]
testConvergence(QCFloat &error, QCFloat threshold)QCMDSystem< TPSolver >
totalElecEnergyQCEnergies [protected]
totalNbDomainsQCMDSystem< TPSolver > [protected]
TSolver typedefQCMDSystem< 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]


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