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PEXSI::PPEXSIData Member List

This is the complete list of members for PEXSI::PPEXSIData, including all inherited members.

CalculateFermiOperatorReal(Int numPole, Real temperature, Real gap, Real deltaE, Real mu, Real numElectronExact, Real numElectronTolerance, Int verbosity, Real &numElectron, Real &numElectronDrvMu)PEXSI::PPEXSIData
CalculateForce(const DistSparseMatrix< Real > &HDerivativeMat, const DistSparseMatrix< Real > &SDerivativeMat)PEXSI::PPEXSIData
CalculateFreeEnergy(const DistSparseMatrix< Real > &SMat)PEXSI::PPEXSIData
CalculateNegativeInertia(const std::vector< Real > &shiftVec, std::vector< Real > &inertiaVec, const DistSparseMatrix< Real > &HMat, const DistSparseMatrix< Real > &SMat, std::string ColPerm, Int numProcSymbFact)PEXSI::PPEXSIData
CalculateNegativeInertiaReal(const std::vector< Real > &shiftVec, std::vector< Real > &inertiaVec, Int verbosity)PEXSI::PPEXSIData
CalculateNegativeInertiaReal(const std::vector< Real > &shiftVec, std::vector< Real > &inertiaVec, const DistSparseMatrix< Real > &HMat, const DistSparseMatrix< Real > &SMat, std::string ColPerm, Int numProcSymbFact)PEXSI::PPEXSIData
CalculateNumElectron(const DistSparseMatrix< Real > &SMat)PEXSI::PPEXSIData
CalculateNumElectronDrvMu(const DistSparseMatrix< Real > &SMat)PEXSI::PPEXSIData
CalculateNumElectronDrvT(const DistSparseMatrix< Real > &SMat)PEXSI::PPEXSIData
CalculateTotalEnergy(const DistSparseMatrix< Real > &HMat)PEXSI::PPEXSIData
DensityMatrix()PEXSI::PPEXSIDatainline
DFTDriver(Real numElectronExact, Real temperature, Real gap, Real deltaE, Int numPole, Int isInertiaCount, Int maxPEXSIIter, Real muMin0, Real muMax0, Real mu0, Real muInertiaTolerance, Real muInertiaExpansion, Real muPEXSISafeGuard, Real numElectronPEXSITolerance, Int matrixType, Int isSymbolicFactorize, Int ordering, Int numProcSymbFact, Int verbosity, Real &muPEXSI, Real &numElectronPEXSI, Real &muMinInertia, Real &muMaxInertia, Int &numTotalInertiaIter, Int &numTotalPEXSIIter)PEXSI::PPEXSIData
EnergyDensityMatrix()PEXSI::PPEXSIDatainline
EnergyDensityRealMat() const PEXSI::PPEXSIDatainline
EstimateSpectralRadius(Int method, const DistSparseMatrix< Real > &HMat, const DistSparseMatrix< Real > &SMat, const NumVec< Real > &v0, Real tol, Int maxNumIter, Int &numIter, Real &sigma)PEXSI::PPEXSIData
EstimateZeroTemperatureChemicalPotential(Real temperature, Real mu, const DistSparseMatrix< Real > &SMat)PEXSI::PPEXSIData
FreeEnergyDensityMatrix()PEXSI::PPEXSIDatainline
FreeEnergyDensityRealMat() const PEXSI::PPEXSIDatainline
GridPole() const (defined in PEXSI::PPEXSIData)PEXSI::PPEXSIDatainline
LoadRealSymmetricMatrix(Int nrows, Int nnz, Int nnzLocal, Int numColLocal, Int *colptrLocal, Int *rowindLocal, Real *HnzvalLocal, Int isSIdentity, Real *SnzvalLocal, Int verbosity) (defined in PEXSI::PPEXSIData)PEXSI::PPEXSIData
PPEXSIData(MPI_Comm comm, Int numProcRow, Int numProcCol, Int outputFileIndex) (defined in PEXSI::PPEXSIData)PEXSI::PPEXSIData
PPEXSIData(const PEXSI::GridType *g, Int nprow, Int npcol) (defined in PEXSI::PPEXSIData)PEXSI::PPEXSIData
RhoRealMat() const PEXSI::PPEXSIDatainline
SelInvComplexSymmetricMatrix(double *AnzvalLocal, Int verbosity, double *AinvnzvalLocal) (defined in PEXSI::PPEXSIData)PEXSI::PPEXSIData
SelInvRealSymmetricMatrix(double *AnzvalLocal, Int verbosity, double *AinvnzvalLocal) (defined in PEXSI::PPEXSIData)PEXSI::PPEXSIData
Solve(Int numPole, Real temperature, Real numElectronExact, Real gap, Real deltaE, Real &mu, Real &muMin, Real &muMax, const DistSparseMatrix< Real > &HMat, const DistSparseMatrix< Real > &SMat, Int muMaxIter, Real numElectronTolerance, std::string ColPerm, Int numProcSymbFact, bool isFreeEnergyDensityMatrix, bool isEnergyDensityMatrix, bool isDerivativeTMatrix, std::vector< Real > &muList, std::vector< Real > &numElectronList, std::vector< Real > &numElectronDrvMuList, bool &isConverged)PEXSI::PPEXSIData
SymbolicFactorizeComplexSymmetricMatrix(std::string ColPerm, Int numProcSymbFact, Int verbosity)PEXSI::PPEXSIData
SymbolicFactorizeRealSymmetricMatrix(std::string ColPerm, Int numProcSymbFact, Int verbosity)PEXSI::PPEXSIData
TotalEnergyH() const (defined in PEXSI::PPEXSIData)PEXSI::PPEXSIDatainline
TotalEnergyS() const (defined in PEXSI::PPEXSIData)PEXSI::PPEXSIDatainline
TotalFreeEnergy() const (defined in PEXSI::PPEXSIData)PEXSI::PPEXSIDatainline
~PPEXSIData() (defined in PEXSI::PPEXSIData)PEXSI::PPEXSIData
~PPEXSIData() (defined in PEXSI::PPEXSIData)PEXSI::PPEXSIData