_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] |