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::PPEXSIData | inline |
DFTDriver(Real numElectronExact, Real temperature, Real gap, Real deltaE, Int numPole, Int isInertiaCount, Int maxPEXSIIter, Real muMin0, Real muMax0, 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::PPEXSIData | inline |
EnergyDensityRealMat() const | PEXSI::PPEXSIData | inline |
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::PPEXSIData | inline |
FreeEnergyDensityRealMat() const | PEXSI::PPEXSIData | inline |
GridPole() const (defined in PEXSI::PPEXSIData) | PEXSI::PPEXSIData | inline |
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::PPEXSIData | inline |
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::PPEXSIData | inline |
TotalEnergyS() const (defined in PEXSI::PPEXSIData) | PEXSI::PPEXSIData | inline |
TotalFreeEnergy() const (defined in PEXSI::PPEXSIData) | PEXSI::PPEXSIData | inline |
~PPEXSIData() (defined in PEXSI::PPEXSIData) | PEXSI::PPEXSIData | |
~PPEXSIData() (defined in PEXSI::PPEXSIData) | PEXSI::PPEXSIData |