| applyPotentialDueToHubbardCorrection(const dftfe::linearAlgebra::MultiVector< ValueType, memorySpace > &src, dftfe::linearAlgebra::MultiVector< ValueType, memorySpace > &dst, const unsigned int inputVecSize, const unsigned int kPointIndex, const unsigned int spinIndex) | dftfe::hubbard< ValueType, memorySpace > | |
| applyPotentialDueToHubbardCorrection(const dftfe::linearAlgebra::MultiVector< typename dftfe::dataTypes::singlePrecType< ValueType >::type, memorySpace > &src, dftfe::linearAlgebra::MultiVector< typename dftfe::dataTypes::singlePrecType< ValueType >::type, memorySpace > &dst, const unsigned int inputVecSize, const unsigned int kPointIndex, const unsigned int spinIndex) | dftfe::hubbard< ValueType, memorySpace > | |
| computeCouplingMatrix() | dftfe::hubbard< ValueType, memorySpace > | private |
| computeEnergyFromOccupationMatrix() | dftfe::hubbard< ValueType, memorySpace > | |
| computeHubbardOccNumberFromCTransOnX(const bool isOccOut, const unsigned int vectorBlockSize, const unsigned int spinIndex, const unsigned int kpointIndex) | dftfe::hubbard< ValueType, memorySpace > | private |
| computeOccupationMatrix(const dftfe::utils::MemoryStorage< ValueType, memorySpace > *X, const std::vector< std::vector< double > > &orbitalOccupancy) | dftfe::hubbard< ValueType, memorySpace > | |
| computeResidualOccMat() | dftfe::hubbard< ValueType, memorySpace > | private |
| createAtomCenteredSphericalFunctionsForProjectors() | dftfe::hubbard< ValueType, memorySpace > | private |
| d_atomicCoords | dftfe::hubbard< ValueType, memorySpace > | private |
| d_atomicProjectorFnsContainer | dftfe::hubbard< ValueType, memorySpace > | private |
| d_atomicProjectorFnsMap | dftfe::hubbard< ValueType, memorySpace > | private |
| d_atomOrbitalMaxLength | dftfe::hubbard< ValueType, memorySpace > | private |
| d_bandGroupLowHighPlusOneIndices | dftfe::hubbard< ValueType, memorySpace > | private |
| d_BasisOperatorHostPtr | dftfe::hubbard< ValueType, memorySpace > | private |
| d_BasisOperatorMemPtr | dftfe::hubbard< ValueType, memorySpace > | private |
| d_BLASWrapperHostPtr | dftfe::hubbard< ValueType, memorySpace > | private |
| d_BLASWrapperMemPtr | dftfe::hubbard< ValueType, memorySpace > | private |
| d_cellsBlockSizeApply | dftfe::hubbard< ValueType, memorySpace > | private |
| d_couplingMatrixEntries | dftfe::hubbard< ValueType, memorySpace > | private |
| d_couplingMatrixEntriesSinglePrec | dftfe::hubbard< ValueType, memorySpace > | private |
| d_densityQuadratureId | dftfe::hubbard< ValueType, memorySpace > | private |
| d_dftfeScratchFolderName | dftfe::hubbard< ValueType, memorySpace > | private |
| d_dftParamsPtr | dftfe::hubbard< ValueType, memorySpace > | private |
| d_domainBoundaries | dftfe::hubbard< ValueType, memorySpace > | private |
| d_expectationOfHubbardPotential | dftfe::hubbard< ValueType, memorySpace > | private |
| d_hubbardEnergy | dftfe::hubbard< ValueType, memorySpace > | private |
| d_hubbardSpeciesData | dftfe::hubbard< ValueType, memorySpace > | private |
| d_hubbNonLocalProjectorTimesVectorBlock | dftfe::hubbard< ValueType, memorySpace > | private |
| d_hubbNonLocalProjectorTimesVectorBlockSinglePrec | dftfe::hubbard< ValueType, memorySpace > | private |
| d_hubbOccMatAfterMixing | dftfe::hubbard< ValueType, memorySpace > | private |
| d_imageIds | dftfe::hubbard< ValueType, memorySpace > | private |
| d_initialAtomicSpin | dftfe::hubbard< ValueType, memorySpace > | private |
| d_kPointCoordinates | dftfe::hubbard< ValueType, memorySpace > | private |
| d_kPointWeights | dftfe::hubbard< ValueType, memorySpace > | private |
| d_mapAtomToAtomicNumber | dftfe::hubbard< ValueType, memorySpace > | private |
| d_mapAtomToHubbardIds | dftfe::hubbard< ValueType, memorySpace > | private |
| d_mapHubbardAtomToGlobalAtomId | dftfe::hubbard< ValueType, memorySpace > | private |
| d_maxOccMatSizePerAtom | dftfe::hubbard< ValueType, memorySpace > | private |
| d_mpi_comm_domain | dftfe::hubbard< ValueType, memorySpace > | private |
| d_mpi_comm_interBand | dftfe::hubbard< ValueType, memorySpace > | private |
| d_mpi_comm_interPool | dftfe::hubbard< ValueType, memorySpace > | private |
| d_mpi_comm_parent | dftfe::hubbard< ValueType, memorySpace > | private |
| d_nonLocalOperator | dftfe::hubbard< ValueType, memorySpace > | private |
| d_nonLocalOperatorSinglePrec | dftfe::hubbard< ValueType, memorySpace > | private |
| d_noOfSpin | dftfe::hubbard< ValueType, memorySpace > | private |
| d_noSpecies | dftfe::hubbard< ValueType, memorySpace > | private |
| d_numberWaveFunctions | dftfe::hubbard< ValueType, memorySpace > | private |
| d_numKPoints | dftfe::hubbard< ValueType, memorySpace > | private |
| d_numSpins | dftfe::hubbard< ValueType, memorySpace > | private |
| d_numTotalOccMatrixEntriesPerSpin | dftfe::hubbard< ValueType, memorySpace > | private |
| d_OccMatrixEntryStartForAtom | dftfe::hubbard< ValueType, memorySpace > | private |
| d_occupationMatrix | dftfe::hubbard< ValueType, memorySpace > | private |
| d_periodicImagesCoords | dftfe::hubbard< ValueType, memorySpace > | private |
| d_procLocalAtomId | dftfe::hubbard< ValueType, memorySpace > | private |
| d_spinPolarizedFactor | dftfe::hubbard< ValueType, memorySpace > | private |
| d_totalNumHubbAtoms | dftfe::hubbard< ValueType, memorySpace > | private |
| d_useSinglePrec | dftfe::hubbard< ValueType, memorySpace > | private |
| d_verbosity | dftfe::hubbard< ValueType, memorySpace > | private |
| getCouplingMatrix(unsigned int spinIndex) | dftfe::hubbard< ValueType, memorySpace > | |
| getExpectationOfHubbardPotential() | dftfe::hubbard< ValueType, memorySpace > | |
| getGlobalAtomId(unsigned int iAtom) | dftfe::hubbard< ValueType, memorySpace > | |
| getHubbardEnergy() | dftfe::hubbard< ValueType, memorySpace > | |
| getHubbMatrixForMixing() | dftfe::hubbard< ValueType, memorySpace > | |
| getNonLocalOperator() | dftfe::hubbard< ValueType, memorySpace > | |
| getOccMatIn() | dftfe::hubbard< ValueType, memorySpace > | |
| getOccMatOut() | dftfe::hubbard< ValueType, memorySpace > | |
| getOccMatRes() | dftfe::hubbard< ValueType, memorySpace > | |
| getTotalNumberOfSphericalFunctionsForAtomId(unsigned int iAtom) | dftfe::hubbard< ValueType, memorySpace > | |
| hubbard(const MPI_Comm &mpi_comm_parent, const MPI_Comm &mpi_comm_domain, const MPI_Comm &mpi_comm_interPool, const MPI_Comm &mpi_comm_interBandGroup) | dftfe::hubbard< ValueType, memorySpace > | |
| init(std::shared_ptr< dftfe::basis::FEBasisOperations< ValueType, double, memorySpace > > basisOperationsMemPtr, std::shared_ptr< dftfe::basis::FEBasisOperations< ValueType, double, dftfe::utils::MemorySpace::HOST > > basisOperationsHostPtr, std::shared_ptr< dftfe::linearAlgebra::BLASWrapper< memorySpace > > BLASWrapperMemPtr, std::shared_ptr< dftfe::linearAlgebra::BLASWrapper< dftfe::utils::MemorySpace::HOST > > BLASWrapperHostPtr, const unsigned int matrixFreeVectorComponent, const unsigned int densityQuadratureId, const unsigned int sparsityPatternQuadratureId, const unsigned int numberWaveFunctions, const unsigned int numSpins, const dftParameters &dftParam, const std::string &scratchFolderName, const bool singlePrecNonLocalOperator, const bool updateNonlocalSparsity, const std::vector< std::vector< double > > &atomLocations, const std::vector< std::vector< double > > &atomLocationsFrac, const std::vector< int > &imageIds, const std::vector< std::vector< double > > &imagePositions, const std::vector< double > &kPointCoordinates, const std::vector< double > &kPointWeights, const std::vector< std::vector< double > > &domainBoundaries) | dftfe::hubbard< ValueType, memorySpace > | |
| initialiseFlattenedDataStructure(unsigned int numVectors) | dftfe::hubbard< ValueType, memorySpace > | |
| initialiseOperatorActionOnX(unsigned int kPointIndex) | dftfe::hubbard< ValueType, memorySpace > | |
| n_mpi_processes | dftfe::hubbard< ValueType, memorySpace > | private |
| pcout | dftfe::hubbard< ValueType, memorySpace > | private |
| readHubbardInput(const std::vector< std::vector< double > > &atomLocations, const std::vector< int > &imageIds, const std::vector< std::vector< double > > &imagePositions) | dftfe::hubbard< ValueType, memorySpace > | private |
| readHubbOccFromFile() | dftfe::hubbard< ValueType, memorySpace > | |
| setInitialOccMatrix() | dftfe::hubbard< ValueType, memorySpace > | private |
| setInOccMatrix(const dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > &inputOccMatrix) | dftfe::hubbard< ValueType, memorySpace > | |
| this_mpi_process | dftfe::hubbard< ValueType, memorySpace > | private |
| writeHubbOccToFile() | dftfe::hubbard< ValueType, memorySpace > | |
1.13.2