| a0 | dftfe::dftClass< memorySpace > | private |
| addAtomicRhoQuadValuesGradients(dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > &quadratureValueData, dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > &quadratureGradValueData, const bool isConsiderGradData=false) | dftfe::dftClass< memorySpace > | private |
| applyHomogeneousDirichletBC(const dealii::DoFHandler< 3 > &_dofHandler, const dealii::AffineConstraints< double > &onlyHangingNodeConstraints, dealii::AffineConstraints< double > &constraintMatrix) | dftfe::dftClass< memorySpace > | private |
| applyKerkerPreconditionerToTotalDensityResidual(kerkerSolverProblemWrapperClass &kerkerPreconditionedResidualSolverProblem, dealiiLinearSolver &CGSolver, distributedCPUVec< double > &residualRho, distributedCPUVec< double > &preCondTotalDensityResidualVector) | dftfe::dftClass< memorySpace > | private |
| applyMultipoleDirichletBC(const dealii::DoFHandler< 3 > &_dofHandler, const dealii::AffineConstraints< double > &onlyHangingNodeConstraints, dealii::AffineConstraints< double > &constraintMatrix) | dftfe::dftClass< memorySpace > | private |
| applyPeriodicBCHigherOrderNodes() | dftfe::dftClass< memorySpace > | private |
| atomLocations | dftfe::dftClass< memorySpace > | private |
| atomLocationsFractional | dftfe::dftClass< memorySpace > | private |
| atomTypes | dftfe::dftClass< memorySpace > | private |
| bLow | dftfe::dftClass< memorySpace > | private |
| calculateNearestAtomDistances() | dftfe::dftClass< memorySpace > | private |
| calculateSmearedChargeWidths() | dftfe::dftClass< memorySpace > | private |
| clearRhoData() | dftfe::dftClass< memorySpace > | private |
| compute_fermienergy(const std::vector< std::vector< double > > &eigenValuesInput, const double numElectronsInput) | dftfe::dftClass< memorySpace > | |
| compute_fermienergy_constraintMagnetization(const std::vector< std::vector< double > > &eigenValuesInput) | dftfe::dftClass< memorySpace > | private |
| compute_fermienergy_constraintMagnetization_purestate(const std::vector< std::vector< double > > &eigenValuesInput) | dftfe::dftClass< memorySpace > | private |
| compute_fermienergy_purestate(const std::vector< std::vector< double > > &eigenValuesInput, const double numElectronsInput) | dftfe::dftClass< memorySpace > | |
| compute_ldos(const std::vector< std::vector< double > > &eigenValuesInput, const std::string &fileName) | dftfe::dftClass< memorySpace > | private |
| compute_localizationLength(const std::string &locLengthFileName) | dftfe::dftClass< memorySpace > | private |
| compute_rhoOut(const bool isGroundState=false) | dftfe::dftClass< memorySpace > | private |
| compute_tdos(const std::vector< std::vector< double > > &eigenValuesInput, const std::string &fileName) | dftfe::dftClass< memorySpace > | private |
| computeAndPrintKE(dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > &kineticEnergyDensityValues) | dftfe::dftClass< memorySpace > | |
| computeMaximumHighestOccupiedStateResidualNorm(const std::vector< std::vector< double > > &residualNormWaveFunctionsAllkPoints, const std::vector< std::vector< double > > &eigenValuesAllkPoints, const double _fermiEnergy, std::vector< double > &maxResidualsAllkPoints) | dftfe::dftClass< memorySpace > | private |
| computeMaximumHighestOccupiedStateResidualNorm(const std::vector< std::vector< double > > &residualNormWaveFunctionsAllkPoints, const std::vector< std::vector< double > > &eigenValuesAllkPoints, const dftfe::uInt highestState, std::vector< double > &maxResidualsAllkPoints) | dftfe::dftClass< memorySpace > | private |
| computeMultipoleMoments(const std::shared_ptr< dftfe::basis::FEBasisOperations< double, double, dftfe::utils::MemorySpace::HOST > > &basisOperationsPtr, const dftfe::uInt densityQuadratureId, const dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > &rhoQuadValues, const std::map< dealii::CellId, std::vector< double > > *bQuadValues) | dftfe::dftClass< memorySpace > | |
| computeOutputDensityDirectionalDerivative(distributedCPUVec< double > &v, distributedCPUVec< double > &vSpin0, distributedCPUVec< double > &vSpin1, distributedCPUVec< double > &fv, distributedCPUVec< double > &fvSpin0, distributedCPUVec< double > &fvSpin1) | dftfe::dftClass< memorySpace > | |
| computeResidualNodalData(const distributedCPUVec< double > &outValues, const distributedCPUVec< double > &inValues, distributedCPUVec< double > &residualValues) | dftfe::dftClass< memorySpace > | |
| computeResidualQuadData(const dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > &outValues, const dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > &inValues, dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > &residualValues, const dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > &JxW, const bool computeNorm) | dftfe::dftClass< memorySpace > | |
| computeRhoInitialGuessFromPSI(std::vector< std::vector< distributedCPUVec< double > > > eigenVectors) | dftfe::dftClass< memorySpace > | private |
| computeRhoNodalFirstOrderResponseFromPSIAndPSIPrime(distributedCPUVec< double > &fv, distributedCPUVec< double > &fvSpin0, distributedCPUVec< double > &fvSpin1) | dftfe::dftClass< memorySpace > | private |
| computeRhoNodalFromPSI() | dftfe::dftClass< memorySpace > | private |
| computeRhoNodalMassVector(dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > &massVec) | dftfe::dftClass< memorySpace > | |
| computeTraceXtHX(dftfe::uInt numberWaveFunctionsEstimate) | dftfe::dftClass< memorySpace > | private |
| computeTraceXtKX(dftfe::uInt numberWaveFunctionsEstimate) | dftfe::dftClass< memorySpace > | private |
| computeVolume(const dealii::DoFHandler< 3 > &_dofHandler) | dftfe::dftClass< memorySpace > | private |
| computeVselfFieldGateauxDerFD() | dftfe::dftClass< memorySpace > | private |
| computing_timer | dftfe::dftClass< memorySpace > | private |
| computingTimerStandard | dftfe::dftClass< memorySpace > | private |
| constraintsNone | dftfe::dftClass< memorySpace > | private |
| constraintsNoneDataInfo | dftfe::dftClass< memorySpace > | private |
| constraintsNoneEigen | dftfe::dftClass< memorySpace > | private |
| constraintsNoneEigenDataInfo | dftfe::dftClass< memorySpace > | private |
| createMasterChargeIdToImageIdMaps(const double pspCutOff, const std::vector< dftfe::Int > &imageIds, const std::vector< std::vector< double > > &imagePositions, std::vector< std::vector< dftfe::Int > > &globalChargeIdToImageIdMap) | dftfe::dftClass< memorySpace > | private |
| createpRefinedDofHandler(dealii::parallel::distributed::Triangulation< 3 > &triangulation) | dftfe::dftClass< memorySpace > | private |
| d_affineTransformMesh | dftfe::dftClass< memorySpace > | private |
| d_atomCenteredOrbitalsPostProcessingPtr | dftfe::dftClass< memorySpace > | private |
| d_atomicRhoScalingFac | dftfe::dftClass< memorySpace > | private |
| d_atomLocationsAutoMesh | dftfe::dftClass< memorySpace > | private |
| d_atomNodeIdToChargeMap | dftfe::dftClass< memorySpace > | private |
| d_atomsDisplacementsGaussianRead | dftfe::dftClass< memorySpace > | private |
| d_atomTypeAtributes | dftfe::dftClass< memorySpace > | private |
| d_autoMesh | dftfe::dftClass< memorySpace > | private |
| d_autoMeshMaxJacobianRatio | dftfe::dftClass< memorySpace > | private |
| d_auxDensityMatrixXCInPtr | dftfe::dftClass< memorySpace > | private |
| d_auxDensityMatrixXCOutPtr | dftfe::dftClass< memorySpace > | private |
| d_baseDofHandlerIndexElectro | dftfe::dftClass< memorySpace > | private |
| d_basisOperationsPtrElectroHost | dftfe::dftClass< memorySpace > | private |
| d_basisOperationsPtrHost | dftfe::dftClass< memorySpace > | private |
| d_bCellNonTrivialAtomIds | dftfe::dftClass< memorySpace > | private |
| d_bCellNonTrivialAtomIdsBins | dftfe::dftClass< memorySpace > | private |
| d_bCellNonTrivialAtomImageIds | dftfe::dftClass< memorySpace > | private |
| d_bCellNonTrivialAtomImageIdsBins | dftfe::dftClass< memorySpace > | private |
| d_binsStartDofHandlerIndexElectro | dftfe::dftClass< memorySpace > | private |
| d_BLASWrapperPtr | dftfe::dftClass< memorySpace > | private |
| d_BLASWrapperPtrHost | dftfe::dftClass< memorySpace > | private |
| d_bQuadAtomIdsAllAtoms | dftfe::dftClass< memorySpace > | private |
| d_bQuadAtomIdsAllAtomsImages | dftfe::dftClass< memorySpace > | private |
| d_bQuadValuesAllAtoms | dftfe::dftClass< memorySpace > | private |
| d_closestTriaVertexToAtomsLocation | dftfe::dftClass< memorySpace > | private |
| d_configForcePtr | dftfe::dftClass< memorySpace > | private |
| d_constraintsForHelmholtzRhoNodal | dftfe::dftClass< memorySpace > | private |
| d_constraintsForPhiPrimeElectro | dftfe::dftClass< memorySpace > | private |
| d_constraintsForTotalPotentialElectro | dftfe::dftClass< memorySpace > | private |
| d_constraintsPRefined | dftfe::dftClass< memorySpace > | private |
| d_constraintsPRefinedOnlyHanging | dftfe::dftClass< memorySpace > | private |
| d_constraintsRhoNodal | dftfe::dftClass< memorySpace > | private |
| d_constraintsRhoNodalInfo | dftfe::dftClass< memorySpace > | private |
| d_constraintsRhoNodalOnlyHanging | dftfe::dftClass< memorySpace > | private |
| d_constraintsVector | dftfe::dftClass< memorySpace > | private |
| d_constraintsVectorElectro | dftfe::dftClass< memorySpace > | private |
| d_controlPointLocationsCurrentMove | dftfe::dftClass< memorySpace > | private |
| d_densityDofHandlerIndex | dftfe::dftClass< memorySpace > | private |
| d_densityDofHandlerIndexElectro | dftfe::dftClass< memorySpace > | private |
| d_densityInNodalValues | dftfe::dftClass< memorySpace > | private |
| d_densityInQuadValues | dftfe::dftClass< memorySpace > | private |
| d_densityMatDerFermiEnergy | dftfe::dftClass< memorySpace > | private |
| d_densityOutNodalValues | dftfe::dftClass< memorySpace > | private |
| d_densityOutQuadValues | dftfe::dftClass< memorySpace > | private |
| d_densityQuadratureId | dftfe::dftClass< memorySpace > | private |
| d_densityQuadratureIdElectro | dftfe::dftClass< memorySpace > | private |
| d_densityResidualNodalValues | dftfe::dftClass< memorySpace > | private |
| d_densityResidualQuadValues | dftfe::dftClass< memorySpace > | private |
| d_densityTotalInValuesLpspQuad | dftfe::dftClass< memorySpace > | private |
| d_densityTotalOutValuesLpspQuad | dftfe::dftClass< memorySpace > | private |
| d_dftfeClassStartTime | dftfe::dftClass< memorySpace > | private |
| d_dftfeScratchFolderName | dftfe::dftClass< memorySpace > | private |
| d_dftParamsPtr | dftfe::dftClass< memorySpace > | private |
| d_dipole | dftfe::dftClass< memorySpace > | private |
| d_dispClosestTriaVerticesToAtoms | dftfe::dftClass< memorySpace > | private |
| d_dispersionCorr | dftfe::dftClass< memorySpace > | private |
| d_dofHandlerPRefined | dftfe::dftClass< memorySpace > | private |
| d_dofHandlerRhoNodal | dftfe::dftClass< memorySpace > | private |
| d_domainBoundingVectors | dftfe::dftClass< memorySpace > | private |
| d_domainVolume | dftfe::dftClass< memorySpace > | private |
| d_eigenDofHandlerIndex | dftfe::dftClass< memorySpace > | private |
| d_eigenVectorsDensityMatrixPrimeHost | dftfe::dftClass< memorySpace > | private |
| d_eigenVectorsFlattenedHost | dftfe::dftClass< memorySpace > | private |
| d_elpaScala | dftfe::dftClass< memorySpace > | private |
| d_entropicEnergy | dftfe::dftClass< memorySpace > | private |
| d_excManagerPtr | dftfe::dftClass< memorySpace > | private |
| d_expConfiningPot | dftfe::dftClass< memorySpace > | private |
| d_feOrderPlusOneQuadratureId | dftfe::dftClass< memorySpace > | private |
| d_flatTopWidthsAutoMeshMove | dftfe::dftClass< memorySpace > | private |
| d_fracOccupancy | dftfe::dftClass< memorySpace > | private |
| d_freeEnergy | dftfe::dftClass< memorySpace > | private |
| d_freeEnergyInitial | dftfe::dftClass< memorySpace > | private |
| d_fvcontainerVals | dftfe::dftClass< memorySpace > | private |
| d_fvSpin0containerVals | dftfe::dftClass< memorySpace > | private |
| d_fvSpin1containerVals | dftfe::dftClass< memorySpace > | private |
| d_gaussianConstantsAutoMesh | dftfe::dftClass< memorySpace > | private |
| d_gaussianConstantsForce | dftfe::dftClass< memorySpace > | private |
| d_gaussianMovementAtomsNetDisplacements | dftfe::dftClass< memorySpace > | private |
| d_gaussianMovePar | dftfe::dftClass< memorySpace > | private |
| d_generatorFlatTopWidths | dftfe::dftClass< memorySpace > | private |
| d_gllQuadratureId | dftfe::dftClass< memorySpace > | private |
| d_globalChargeIdToImageIdMap | dftfe::dftClass< memorySpace > | private |
| d_globalChargeIdToImageIdMapTrunc | dftfe::dftClass< memorySpace > | private |
| d_globalTimer | dftfe::dftClass< memorySpace > | private |
| d_gradbQuadValuesAllAtoms | dftfe::dftClass< memorySpace > | private |
| d_gradDensityInQuadValues | dftfe::dftClass< memorySpace > | private |
| d_gradDensityOutQuadValues | dftfe::dftClass< memorySpace > | private |
| d_gradDensityResidualQuadValues | dftfe::dftClass< memorySpace > | private |
| d_gradDensityTotalInValuesLpspQuad | dftfe::dftClass< memorySpace > | private |
| d_gradDensityTotalOutValuesLpspQuad | dftfe::dftClass< memorySpace > | private |
| d_gradPhiInQuadValues | dftfe::dftClass< memorySpace > | private |
| d_gradPhiOutQuadValues | dftfe::dftClass< memorySpace > | private |
| d_gradPhiResQuadValues | dftfe::dftClass< memorySpace > | private |
| d_gradRhoAtomsValues | dftfe::dftClass< memorySpace > | private |
| d_gradRhoAtomsValuesSeparate | dftfe::dftClass< memorySpace > | private |
| d_gradRhoCore | dftfe::dftClass< memorySpace > | private |
| d_gradRhoCoreAtoms | dftfe::dftClass< memorySpace > | private |
| d_groundStateDensityHistory | dftfe::dftClass< memorySpace > | private |
| d_groundStateEnergy | dftfe::dftClass< memorySpace > | private |
| d_helmholtzDofHandlerIndexElectro | dftfe::dftClass< memorySpace > | private |
| d_hessianRhoAtomsValues | dftfe::dftClass< memorySpace > | private |
| d_hessianRhoAtomsValuesSeparate | dftfe::dftClass< memorySpace > | private |
| d_hessianRhoCore | dftfe::dftClass< memorySpace > | private |
| d_hessianRhoCoreAtoms | dftfe::dftClass< memorySpace > | private |
| d_hubbardClassPtr | dftfe::dftClass< memorySpace > | private |
| d_imageCharges | dftfe::dftClass< memorySpace > | private |
| d_imageChargesTrunc | dftfe::dftClass< memorySpace > | private |
| d_imageIds | dftfe::dftClass< memorySpace > | private |
| d_imageIdsTrunc | dftfe::dftClass< memorySpace > | private |
| d_imagePositions | dftfe::dftClass< memorySpace > | private |
| d_imagePositionsAutoMesh | dftfe::dftClass< memorySpace > | private |
| d_imagePositionsTrunc | dftfe::dftClass< memorySpace > | private |
| d_isAtomsGaussianDisplacementsReadFromFile | dftfe::dftClass< memorySpace > | private |
| d_isFirstFilteringCall | dftfe::dftClass< memorySpace > | private |
| d_isRestartGroundStateCalcFromChk | dftfe::dftClass< memorySpace > | private |
| d_kerkerAXQuadratureIdElectro | dftfe::dftClass< memorySpace > | private |
| d_kohnShamDFTOperatorPtr | dftfe::dftClass< memorySpace > | private |
| d_kohnShamDFTOperatorsInitialized | dftfe::dftClass< memorySpace > | private |
| d_kPointCoordinates | dftfe::dftClass< memorySpace > | private |
| d_kPointCoordinatesFrac | dftfe::dftClass< memorySpace > | private |
| d_kPointWeights | dftfe::dftClass< memorySpace > | private |
| d_locallyRelevantDofsPRefined | dftfe::dftClass< memorySpace > | private |
| d_locallyRelevantDofsRhoNodal | dftfe::dftClass< memorySpace > | private |
| d_localVselfs | dftfe::dftClass< memorySpace > | private |
| d_lpspQuadratureId | dftfe::dftClass< memorySpace > | private |
| d_lpspQuadratureIdElectro | dftfe::dftClass< memorySpace > | private |
| d_magInNodalValuesRead | dftfe::dftClass< memorySpace > | private |
| d_matrixFreeDataPRefined | dftfe::dftClass< memorySpace > | private |
| d_mesh | dftfe::dftClass< memorySpace > | private |
| d_meshSizes | dftfe::dftClass< memorySpace > | private |
| d_minDist | dftfe::dftClass< memorySpace > | private |
| d_mixingScheme | dftfe::dftClass< memorySpace > | private |
| d_monopole | dftfe::dftClass< memorySpace > | private |
| d_mpiCommParent | dftfe::dftClass< memorySpace > | private |
| d_nearestAtomDistances | dftfe::dftClass< memorySpace > | private |
| d_nearestAtomIds | dftfe::dftClass< memorySpace > | private |
| d_netFloatingDispSinceLastBinsUpdate | dftfe::dftClass< memorySpace > | private |
| d_netFloatingDispSinceLastCheckForSmearedChargeOverlaps | dftfe::dftClass< memorySpace > | private |
| d_nlPSPCutOff | dftfe::dftClass< memorySpace > | private |
| d_nlpspQuadratureId | dftfe::dftClass< memorySpace > | private |
| d_noConstraints | dftfe::dftClass< memorySpace > | private |
| d_nOMPThreads | dftfe::dftClass< memorySpace > | private |
| d_nonAtomicWaveFunctions | dftfe::dftClass< memorySpace > | |
| d_nonPeriodicDensityDofHandlerIndexElectro | dftfe::dftClass< memorySpace > | private |
| d_numEigenValues | dftfe::dftClass< memorySpace > | |
| d_oncvClassPtr | dftfe::dftClass< memorySpace > | private |
| d_partialOccupancies | dftfe::dftClass< memorySpace > | private |
| d_phiExt | dftfe::dftClass< memorySpace > | private |
| d_phiExtDofHandlerIndexElectro | dftfe::dftClass< memorySpace > | private |
| d_phiInQuadValues | dftfe::dftClass< memorySpace > | private |
| d_phiOutQuadValues | dftfe::dftClass< memorySpace > | private |
| d_phiPrime | dftfe::dftClass< memorySpace > | private |
| d_phiPrimeDofHandlerIndexElectro | dftfe::dftClass< memorySpace > | private |
| d_phiPrimeSolverProblem | dftfe::dftClass< memorySpace > | private |
| d_phiTotalSolverProblem | dftfe::dftClass< memorySpace > | private |
| d_phiTotAXQuadratureIdElectro | dftfe::dftClass< memorySpace > | private |
| d_phiTotDofHandlerIndexElectro | dftfe::dftClass< memorySpace > | private |
| d_phiTotRhoIn | dftfe::dftClass< memorySpace > | private |
| d_phiTotRhoOut | dftfe::dftClass< memorySpace > | private |
| d_preCondTotalDensityResidualVector | dftfe::dftClass< memorySpace > | private |
| d_pseudoVLoc | dftfe::dftClass< memorySpace > | private |
| d_pseudoVLocAtoms | dftfe::dftClass< memorySpace > | private |
| d_pspCutOff | dftfe::dftClass< memorySpace > | private |
| d_pspCutOffTrunc | dftfe::dftClass< memorySpace > | private |
| d_quadrupole | dftfe::dftClass< memorySpace > | private |
| d_rankCurrentLRD | dftfe::dftClass< memorySpace > | private |
| d_reciprocalLatticeVectors | dftfe::dftClass< memorySpace > | private |
| d_relativeErrorJacInvApproxPrevScfLRD | dftfe::dftClass< memorySpace > | private |
| d_residualNormPredicted | dftfe::dftClass< memorySpace > | private |
| d_residualPredicted | dftfe::dftClass< memorySpace > | private |
| d_rhoAtomsValues | dftfe::dftClass< memorySpace > | private |
| d_rhoAtomsValuesSeparate | dftfe::dftClass< memorySpace > | private |
| d_rhoCore | dftfe::dftClass< memorySpace > | private |
| d_rhoInNodalValuesRead | dftfe::dftClass< memorySpace > | private |
| d_rhoNodalFieldRefined | dftfe::dftClass< memorySpace > | private |
| d_rhoOutNodalValuesDistributed | dftfe::dftClass< memorySpace > | private |
| d_rhoOutNodalValuesSplit | dftfe::dftClass< memorySpace > | private |
| d_smearedChargeMoments | dftfe::dftClass< memorySpace > | private |
| d_smearedChargeMomentsComputed | dftfe::dftClass< memorySpace > | private |
| d_smearedChargeQuadratureIdElectro | dftfe::dftClass< memorySpace > | private |
| d_smearedChargeScaling | dftfe::dftClass< memorySpace > | private |
| d_smearedChargeWidthMin | dftfe::dftClass< memorySpace > | private |
| d_smearedChargeWidths | dftfe::dftClass< memorySpace > | private |
| d_sparsityPatternQuadratureId | dftfe::dftClass< memorySpace > | private |
| d_subspaceIterationSolver | dftfe::dftClass< memorySpace > | private |
| d_supportPoints | dftfe::dftClass< memorySpace > | private |
| d_supportPointsEigen | dftfe::dftClass< memorySpace > | private |
| d_supportPointsPRefined | dftfe::dftClass< memorySpace > | private |
| d_tauInQuadValues | dftfe::dftClass< memorySpace > | private |
| d_tauOutNodalValues | dftfe::dftClass< memorySpace > | private |
| d_tauOutQuadValues | dftfe::dftClass< memorySpace > | private |
| d_tauResidualQuadValues | dftfe::dftClass< memorySpace > | private |
| d_tempEigenVec | dftfe::dftClass< memorySpace > | private |
| d_tikhonovRegularizationConstantLRD | dftfe::dftClass< memorySpace > | privatestatic |
| d_tolReached | dftfe::dftClass< memorySpace > | private |
| d_upperBoundUnwantedSpectrumValues | dftfe::dftClass< memorySpace > | private |
| d_useHubbard | dftfe::dftClass< memorySpace > | private |
| d_vcontainerVals | dftfe::dftClass< memorySpace > | private |
| d_vselfBinsManager | dftfe::dftClass< memorySpace > | private |
| d_vselfFieldGateauxDerStrainFDBins | dftfe::dftClass< memorySpace > | private |
| d_vSpin0containerVals | dftfe::dftClass< memorySpace > | private |
| d_vSpin1containerVals | dftfe::dftClass< memorySpace > | private |
| d_wfcInitTruncation | dftfe::dftClass< memorySpace > | private |
| deformDomain(const dealii::Tensor< 2, 3, double > &deformationGradient, const bool vselfPerturbationUpdateForStress=false, const bool useSingleAtomSolutionsOverride=false, const bool print=true) | dftfe::dftClass< memorySpace > | privatevirtual |
| determineOrbitalFilling() | dftfe::dftClass< memorySpace > | private |
| dftClass(const MPI_Comm &mpiCommParent, const MPI_Comm &mpi_comm_domain, const MPI_Comm &interpoolcomm, const MPI_Comm &interBandGroupComm, const std::string &scratchFolderName, dftParameters &dftParams) | dftfe::dftClass< memorySpace > | |
| dofHandler | dftfe::dftClass< memorySpace > | private |
| dofHandlerEigen | dftfe::dftClass< memorySpace > | private |
| eigenValues | dftfe::dftClass< memorySpace > | private |
| FE | dftfe::dftClass< memorySpace > | private |
| FEEigen | dftfe::dftClass< memorySpace > | private |
| fermiEnergy | dftfe::dftClass< memorySpace > | private |
| fermiEnergyDown | dftfe::dftClass< memorySpace > | private |
| fermiEnergyUp | dftfe::dftClass< memorySpace > | private |
| fieldGradl2Norm(const dealii::MatrixFree< 3, double > &matrixFreeDataObject, const distributedCPUVec< double > &field) | dftfe::dftClass< memorySpace > | private |
| finalizeKohnShamDFTOperator() | dftfe::dftClass< memorySpace > | |
| generateImageCharges(const double pspCutOff, std::vector< dftfe::Int > &imageIds, std::vector< double > &imageCharges, std::vector< std::vector< double > > &imagePositions) | dftfe::dftClass< memorySpace > | private |
| generateMPGrid() | dftfe::dftClass< memorySpace > | private |
| getAtomLocationsCart() const | dftfe::dftClass< memorySpace > | virtual |
| getAtomLocationsFrac() const | dftfe::dftClass< memorySpace > | virtual |
| getAtomNodeToChargeMap() | dftfe::dftClass< memorySpace > | |
| getAtomTypes() const | dftfe::dftClass< memorySpace > | virtual |
| getBasisOperationsElectroHost() | dftfe::dftClass< memorySpace > | |
| getBasisOperationsElectroMemSpace() | dftfe::dftClass< memorySpace > | |
| getBasisOperationsHost() | dftfe::dftClass< memorySpace > | |
| getBasisOperationsMemSpace() | dftfe::dftClass< memorySpace > | |
| getbCellNonTrivialAtomIds() const | dftfe::dftClass< memorySpace > | |
| getBLASWrapperHost() | dftfe::dftClass< memorySpace > | |
| getBLASWrapperMemSpace() | dftfe::dftClass< memorySpace > | |
| getBQuadValuesAllAtoms() | dftfe::dftClass< memorySpace > | |
| getCell() const | dftfe::dftClass< memorySpace > | virtual |
| getCellStress() const | dftfe::dftClass< memorySpace > | virtual |
| getCellVolume() const | dftfe::dftClass< memorySpace > | virtual |
| getConfiningPotential() const | dftfe::dftClass< memorySpace > | |
| getConstraintsVectorElectro() | dftfe::dftClass< memorySpace > | |
| getDensityConstraint() | dftfe::dftClass< memorySpace > | |
| getDensityDofHandlerIndex() | dftfe::dftClass< memorySpace > | |
| getDensityInValues() | dftfe::dftClass< memorySpace > | |
| getDensityOutValues() | dftfe::dftClass< memorySpace > | |
| getDensityQuadratureId() | dftfe::dftClass< memorySpace > | |
| getEigenValues() const | dftfe::dftClass< memorySpace > | |
| getEigenVectors() const | dftfe::dftClass< memorySpace > | |
| getEigenVectorsHost() const | dftfe::dftClass< memorySpace > | |
| getElectroDofHandlerIndex() const | dftfe::dftClass< memorySpace > | |
| getElectroQuadratureAxId() const | dftfe::dftClass< memorySpace > | |
| getElectroQuadratureRhsId() const | dftfe::dftClass< memorySpace > | |
| getElpaScalaManager() const | dftfe::dftClass< memorySpace > | |
| getEntropicEnergy() const | dftfe::dftClass< memorySpace > | virtual |
| getFermiEnergy() const | dftfe::dftClass< memorySpace > | |
| getForceonAtoms() const | dftfe::dftClass< memorySpace > | virtual |
| getFreeEnergy() const | dftfe::dftClass< memorySpace > | virtual |
| getHubbardClassPtr() | dftfe::dftClass< memorySpace > | |
| getImageAtomIDs() const | dftfe::dftClass< memorySpace > | virtual |
| getImageAtomLocationsCart() const | dftfe::dftClass< memorySpace > | virtual |
| getInternalEnergy() const | dftfe::dftClass< memorySpace > | virtual |
| getKohnShamDFTBaseOperatorClass() | dftfe::dftClass< memorySpace > | |
| getKPointWeights() const | dftfe::dftClass< memorySpace > | |
| getLocalDofIndicesImag() const | dftfe::dftClass< memorySpace > | |
| getLocalDofIndicesReal() const | dftfe::dftClass< memorySpace > | |
| getLocalProcDofIndicesImag() const | dftfe::dftClass< memorySpace > | |
| getLocalProcDofIndicesReal() const | dftfe::dftClass< memorySpace > | |
| getLocalVselfs() const | dftfe::dftClass< memorySpace > | |
| getMatrixFreeData() const | dftfe::dftClass< memorySpace > | |
| getMatrixFreeDataElectro() const | dftfe::dftClass< memorySpace > | |
| getMPIDomain() const override | dftfe::dftClass< memorySpace > | virtual |
| getMPIInterBand() const override | dftfe::dftClass< memorySpace > | virtual |
| getMPIInterPool() const override | dftfe::dftClass< memorySpace > | virtual |
| getMPIParent() const override | dftfe::dftClass< memorySpace > | virtual |
| getNearestAtomDistance() const | dftfe::dftClass< memorySpace > | |
| getNumEigenValues() const | dftfe::dftClass< memorySpace > | |
| getNumElectrons() const | dftfe::dftClass< memorySpace > | |
| getParametersObject() const | dftfe::dftClass< memorySpace > | virtual |
| getPseudoVLoc() const | dftfe::dftClass< memorySpace > | |
| getRhoNodalOut() const | dftfe::dftClass< memorySpace > | virtual |
| getRhoNodalSplitOut() const | dftfe::dftClass< memorySpace > | virtual |
| getSmearedChargeQuadratureIdElectro() | dftfe::dftClass< memorySpace > | |
| getSubspaceIterationSolverHost() | dftfe::dftClass< memorySpace > | |
| getTotalChargeforRhoSplit() | dftfe::dftClass< memorySpace > | virtual |
| getTriangulationManager() | dftfe::dftClass< memorySpace > | |
| groupSymmetryPtr | dftfe::dftClass< memorySpace > | private |
| init() | dftfe::dftClass< memorySpace > | virtual |
| initAtomicRho() | dftfe::dftClass< memorySpace > | private |
| initBoundaryConditions(const bool recomputeBasisData=true, const bool meshOnlyDeformed=false, const bool vselfPerturbationUpdateForStress=false) | dftfe::dftClass< memorySpace > | private |
| initCoreRho() | dftfe::dftClass< memorySpace > | private |
| initElectronicFields() | dftfe::dftClass< memorySpace > | private |
| initHubbardOperator() | dftfe::dftClass< memorySpace > | private |
| initializeKohnShamDFTOperator(const bool initializeCublas=true) | dftfe::dftClass< memorySpace > | |
| initImageChargesUpdateKPoints(bool flag=true) | dftfe::dftClass< memorySpace > | private |
| initLocalPseudoPotential(const dealii::DoFHandler< 3 > &_dofHandler, const dftfe::uInt lpspQuadratureId, const dealii::MatrixFree< 3, double > &_matrix_free_data, const dftfe::uInt _phiExtDofHandlerIndex, const dealii::AffineConstraints< double > &phiExtConstraintMatrix, const std::map< dealii::types::global_dof_index, dealii::Point< 3 > > &supportPoints, const vselfBinsManager &vselfBinManager, distributedCPUVec< double > &phiExt, std::map< dealii::CellId, std::vector< double > > &_pseudoValues, std::map< dftfe::uInt, std::map< dealii::CellId, std::vector< double > > > &_pseudoValuesAtoms) | dftfe::dftClass< memorySpace > | private |
| initNoRemesh(const bool updateImagesAndKPointsAndVselfBins=true, const bool checkSmearedChargeWidthsForOverlap=true, const bool useSingleAtomSolutionOverride=false, const bool isMeshDeformed=false) | dftfe::dftClass< memorySpace > | |
| initpRefinedObjects(const bool recomputeBasisData, const bool meshOnlyDeformed, const bool vselfPerturbationUpdateForStress=false) | dftfe::dftClass< memorySpace > | private |
| initPseudoPotentialAll(const bool updateNonlocalSparsity=true) | dftfe::dftClass< memorySpace > | private |
| initRho() | dftfe::dftClass< memorySpace > | private |
| initUnmovedTriangulation(dealii::parallel::distributed::Triangulation< 3 > &triangulation) | dftfe::dftClass< memorySpace > | private |
| interBandGroupComm | dftfe::dftClass< memorySpace > | private |
| interpoolcomm | dftfe::dftClass< memorySpace > | private |
| isHubbardCorrectionsUsed() | dftfe::dftClass< memorySpace > | |
| kohnShamEigenSpaceCompute(const dftfe::uInt s, const dftfe::uInt kPointIndex, KohnShamDFTBaseOperator< dftfe::utils::MemorySpace::HOST > &kohnShamDFTEigenOperator, elpaScalaManager &elpaScala, chebyshevOrthogonalizedSubspaceIterationSolver &subspaceIterationSolver, std::vector< double > &residualNormWaveFunctions, const bool computeResidual, const bool useMixedPrec=false, const bool isFirstScf=false) | dftfe::dftClass< memorySpace > | |
| kohnShamEigenSpaceFirstOrderDensityMatResponse(const dftfe::uInt s, const dftfe::uInt kPointIndex, KohnShamDFTBaseOperator< dftfe::utils::MemorySpace::HOST > &kohnShamDFTEigenOperator, elpaScalaManager &elpaScala) | dftfe::dftClass< memorySpace > | private |
| l2ProjectionQuadDensityMinusAtomicDensity(const std::shared_ptr< dftfe::basis::FEBasisOperations< double, double, dftfe::utils::MemorySpace::HOST > > &basisOperationsPtr, const dealii::AffineConstraints< double > &constraintMatrix, const dftfe::uInt dofHandlerId, const dftfe::uInt quadratureId, const dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > &quadratureValueData, distributedCPUVec< double > &nodalField) | dftfe::dftClass< memorySpace > | private |
| l2ProjectionQuadToNodal(const std::shared_ptr< dftfe::basis::FEBasisOperations< double, double, dftfe::utils::MemorySpace::HOST > > &basisOperationsPtr, const dealii::AffineConstraints< double > &constraintMatrix, const dftfe::uInt dofHandlerId, const dftfe::uInt quadratureId, const dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > &quadratureValueData, distributedCPUVec< double > &nodalField) | dftfe::dftClass< memorySpace > | |
| loadDensityFromQuadratureValues() | dftfe::dftClass< memorySpace > | private |
| loadPSIFiles(dftfe::uInt Z, dftfe::uInt n, dftfe::uInt l, dftfe::uInt &flag) | dftfe::dftClass< memorySpace > | private |
| loadQuadratureData(const std::shared_ptr< dftfe::basis::FEBasisOperations< dataTypes::number, double, dftfe::utils::MemorySpace::HOST > > &basisOperationsPtr, const dftfe::uInt quadratureId, dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > &quadratureValueData, const dftfe::uInt fieldDimension, const std::string &fieldName, const std::string &folderPath, const MPI_Comm &mpi_comm_parent, const MPI_Comm &mpi_comm_domain, const MPI_Comm &interpoolcomm, const MPI_Comm &interBandGroupComm) | dftfe::dftClass< memorySpace > | private |
| loadTriaInfoAndRhoNodalData() | dftfe::dftClass< memorySpace > | private |
| local_dof_indicesImag | dftfe::dftClass< memorySpace > | private |
| local_dof_indicesReal | dftfe::dftClass< memorySpace > | private |
| locally_owned_dofs | dftfe::dftClass< memorySpace > | private |
| locally_owned_dofsEigen | dftfe::dftClass< memorySpace > | private |
| locally_relevant_dofs | dftfe::dftClass< memorySpace > | private |
| locally_relevant_dofsEigen | dftfe::dftClass< memorySpace > | private |
| localProc_dof_indicesImag | dftfe::dftClass< memorySpace > | private |
| localProc_dof_indicesReal | dftfe::dftClass< memorySpace > | private |
| locateAtomCoreNodes(const dealii::DoFHandler< 3 > &_dofHandler, std::map< dealii::types::global_dof_index, double > &atomNodeIdToChargeValueMap) | dftfe::dftClass< memorySpace > | private |
| locatePeriodicPinnedNodes(const dealii::DoFHandler< 3 > &_dofHandler, const dealii::AffineConstraints< double > &constraintMatrixBase, dealii::AffineConstraints< double > &constraintMatrix) | dftfe::dftClass< memorySpace > | private |
| lowerBoundKindex | dftfe::dftClass< memorySpace > | private |
| lowrankApproxScfDielectricMatrixInv(const dftfe::uInt scfIter) | dftfe::dftClass< memorySpace > | private |
| lowrankApproxScfDielectricMatrixInvSpinPolarized(const dftfe::uInt scfIter) | dftfe::dftClass< memorySpace > | private |
| matrix_free_data | dftfe::dftClass< memorySpace > | private |
| moveMeshToAtoms(dealii::Triangulation< 3, 3 > &triangulationMove, dealii::Triangulation< 3, 3 > &triangulationSerial, bool reuseFlag=false, bool moveSubdivided=false) | dftfe::dftClass< memorySpace > | private |
| mpi_communicator | dftfe::dftClass< memorySpace > | private |
| n_mpi_processes | dftfe::dftClass< memorySpace > | private |
| noRemeshRhoDataInit() | dftfe::dftClass< memorySpace > | private |
| normalizeAtomicRhoQuadValues() | dftfe::dftClass< memorySpace > | private |
| normalizeRhoInQuadValues() | dftfe::dftClass< memorySpace > | private |
| normalizeRhoMagInInitialGuessQuadValues() | dftfe::dftClass< memorySpace > | private |
| normalizeRhoOutQuadValues() | dftfe::dftClass< memorySpace > | private |
| nscf(KohnShamDFTBaseOperator< memorySpace > &kohnShamDFTEigenOperator, chebyshevOrthogonalizedSubspaceIterationSolver &subspaceIterationSolver) | dftfe::dftClass< memorySpace > | private |
| numElectrons | dftfe::dftClass< memorySpace > | private |
| numElectronsDown | dftfe::dftClass< memorySpace > | private |
| numElectronsUp | dftfe::dftClass< memorySpace > | private |
| numLevels | dftfe::dftClass< memorySpace > | private |
| outerValues | dftfe::dftClass< memorySpace > | private |
| outputDensity() | dftfe::dftClass< memorySpace > | private |
| outputWfc(const std::string outputFileName="wfcOutput") | dftfe::dftClass< memorySpace > | |
| pcout | dftfe::dftClass< memorySpace > | private |
| projectPreviousGroundStateRho() | dftfe::dftClass< memorySpace > | private |
| radValues | dftfe::dftClass< memorySpace > | private |
| readkPointData() | dftfe::dftClass< memorySpace > | |
| readPSI() | dftfe::dftClass< memorySpace > | private |
| readPSIRadialValues() | dftfe::dftClass< memorySpace > | private |
| recomputeKPointCoordinates() | dftfe::dftClass< memorySpace > | private |
| reInitializeKohnShamDFTOperator() | dftfe::dftClass< memorySpace > | |
| resetRhoNodalIn(distributedCPUVec< double > &OutDensity) | dftfe::dftClass< memorySpace > | virtual |
| resetRhoNodalSplitIn(distributedCPUVec< double > &OutDensity) | dftfe::dftClass< memorySpace > | virtual |
| rhofieldInnerProduct(const dealii::MatrixFree< 3, double > &matrixFreeDataObject, const distributedCPUVec< double > &rhoNodalField1, const distributedCPUVec< double > &rhoNodalField2, const dftfe::uInt dofHandlerId, const dftfe::uInt quadratureId) | dftfe::dftClass< memorySpace > | private |
| rhofieldl2Norm(const dealii::MatrixFree< 3, double > &matrixFreeDataObject, const distributedCPUVec< double > &rhoNodalField, const dftfe::uInt dofHandlerId, const dftfe::uInt quadratureId) | dftfe::dftClass< memorySpace > | private |
| run() | dftfe::dftClass< memorySpace > | virtual |
| runFunctionalTest() | dftfe::dftClass< memorySpace > | |
| saveQuadratureData(const std::shared_ptr< dftfe::basis::FEBasisOperations< dataTypes::number, double, dftfe::utils::MemorySpace::HOST > > &basisOperationsPtr, const dftfe::uInt quadratureId, const dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > &quadratureValueData, const dftfe::uInt fieldDimension, const std::string &fieldName, const std::string &folderPath, const MPI_Comm &mpi_comm_parent, const MPI_Comm &mpi_comm_domain, const MPI_Comm &interpoolcomm, const MPI_Comm &interBandGroupComm) | dftfe::dftClass< memorySpace > | private |
| saveTriaInfoAndRhoNodalData() | dftfe::dftClass< memorySpace > | private |
| scfConverged | dftfe::dftClass< memorySpace > | private |
| selectedDofsHanging | dftfe::dftClass< memorySpace > | private |
| set() | dftfe::dftClass< memorySpace > | virtual |
| setNumElectrons(dftfe::uInt inputNumElectrons) | dftfe::dftClass< memorySpace > | |
| solve(const bool computeForces=true, const bool computestress=true, const bool restartGroundStateCalcFromChk=false) | dftfe::dftClass< memorySpace > | virtual |
| solveBands() | dftfe::dftClass< memorySpace > | |
| solveNoSCF() | dftfe::dftClass< memorySpace > | |
| this_mpi_process | dftfe::dftClass< memorySpace > | private |
| totalCharge(const dealii::DoFHandler< 3 > &dofHandlerOfField, const distributedCPUVec< double > &rhoNodalField) | dftfe::dftClass< memorySpace > | private |
| totalCharge(const dealii::DoFHandler< 3 > &dofHandlerOfField, const std::map< dealii::CellId, std::vector< double > > *rhoQuadValues) | dftfe::dftClass< memorySpace > | private |
| totalCharge(const dealii::DoFHandler< 3 > &dofHandlerOfField, const dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > &rhoQuadValues) | dftfe::dftClass< memorySpace > | private |
| totalCharge(const dealii::MatrixFree< 3, double > &matrixFreeDataObject, const distributedCPUVec< double > &rhoNodalField) | dftfe::dftClass< memorySpace > | private |
| totalMagnetization(const dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > &magQuadValues) | dftfe::dftClass< memorySpace > | private |
| trivialSolveForStress() | dftfe::dftClass< memorySpace > | virtual |
| updateAtomPositionsAndMoveMesh(const std::vector< dealii::Tensor< 1, 3, double > > &globalAtomsDisplacements, const double maxJacobianRatioFactor=1.25, const bool useSingleAtomSolutionsOverride=false) | dftfe::dftClass< memorySpace > | virtual |
| updateAuxDensityXCMatrix(const std::vector< dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > > &densityQuadValues, const std::vector< dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > > &gradDensityQuadValues, const std::vector< dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > > &tauQuadValues, const std::map< dealii::CellId, std::vector< double > > &rhoCore, const std::map< dealii::CellId, std::vector< double > > &gradRhoCore, const dftfe::utils::MemoryStorage< dataTypes::number, memorySpace > &eigenVectorsFlattenedMemSpace, const std::vector< std::vector< double > > &eigenValues, const double fermiEnergy_, const double fermiEnergyUp_, const double fermiEnergyDown_, std::shared_ptr< AuxDensityMatrix< memorySpace > > auxDensityMatrixXCPtr) | dftfe::dftClass< memorySpace > | private |
| updatePRefinedConstraints() | dftfe::dftClass< memorySpace > | |
| waveFunctionsVector | dftfe::dftClass< memorySpace > | private |
| writeBands() | dftfe::dftClass< memorySpace > | private |
| writeDomainAndAtomCoordinates() | dftfe::dftClass< memorySpace > | virtual |
| writeDomainAndAtomCoordinates(const std::string Path) const | dftfe::dftClass< memorySpace > | virtual |
| writeGSElectronDensity(const std::string Path) const | dftfe::dftClass< memorySpace > | virtual |
| writeMesh() | dftfe::dftClass< memorySpace > | virtual |
| writeMesh(std::string meshFileName) | dftfe::dftClass< memorySpace > | private |
| writeStructureEnergyForcesDataPostProcess(const std::string Path) const | dftfe::dftClass< memorySpace > | virtual |
| ~dftBase() | dftfe::dftBase | inlinevirtual |
| ~dftClass() | dftfe::dftClass< memorySpace > | |
1.13.2