_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] |