This is the complete list of members for dftfe::energyCalculator< memorySpace >, including all inherited members.

computeEnergy(const std::shared_ptr< dftfe::basis::FEBasisOperations< dataTypes::number, double, dftfe::utils::MemorySpace::HOST > > &basisOperationsPtr, const std::shared_ptr< dftfe::basis::FEBasisOperations< double, double, dftfe::utils::MemorySpace::HOST > > &basisOperationsPtrElectro, const unsigned int densityQuadratureID, const unsigned int densityQuadratureIDElectro, const unsigned int smearedChargeQuadratureIDElectro, const unsigned int lpspQuadratureIDElectro, const std::vector< std::vector< double > > &eigenValues, const std::vector< std::vector< double > > &partialOccupancies, const std::vector< double > &kPointWeights, const double fermiEnergy, const double fermiEnergyUp, const double fermiEnergyDown, const std::shared_ptr< excManager< memorySpace > > excManagerPtr, const dispersionCorrection &dispersionCorr, const dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > &phiTotRhoInValues, const dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > &phiTotRhoOutValues, const distributedCPUVec< double > &phiTotRhoOut, const std::vector< dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > > &densityInValues, const std::vector< dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > > &densityOutValues, const std::vector< dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > > &gradDensityOutValues, const dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > &rhoOutValuesLpsp, std::shared_ptr< AuxDensityMatrix< memorySpace > > auxDensityXCInRepresentationPtr, std::shared_ptr< AuxDensityMatrix< memorySpace > > auxDensityXCOutRepresentationPtr, const std::map< dealii::CellId, std::vector< double > > &smearedbValues, const std::map< dealii::CellId, std::vector< unsigned int > > &smearedbNonTrivialAtomIds, const std::vector< std::vector< double > > &localVselfs, const std::map< dealii::CellId, std::vector< double > > &pseudoLocValues, const std::map< dealii::types::global_dof_index, double > &atomElectrostaticNodeIdToChargeMap, const unsigned int numberGlobalAtoms, const unsigned int lowerBoundKindex, const unsigned int scfConverged, const bool print, const bool smearedNuclearCharges=false)	dftfe::energyCalculator< memorySpace >
computeEnergyResidual(const std::shared_ptr< dftfe::basis::FEBasisOperations< dataTypes::number, double, dftfe::utils::MemorySpace::HOST > > &basisOperationsPtr, const std::shared_ptr< dftfe::basis::FEBasisOperations< double, double, dftfe::utils::MemorySpace::HOST > > &basisOperationsPtrElectro, const unsigned int densityQuadratureID, const unsigned int densityQuadratureIDElectro, const unsigned int smearedChargeQuadratureIDElectro, const unsigned int lpspQuadratureIDElectro, const std::shared_ptr< excManager< memorySpace > > excManagerPtr, const dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > &phiTotRhoInValues, const dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > &phiTotRhoOutValues, const distributedCPUVec< double > &phiTotRhoIn, const distributedCPUVec< double > &phiTotRhoOut, const std::vector< dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > > &densityInValues, const std::vector< dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > > &densityOutValues, const std::vector< dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > > &gradDensityInValues, const std::vector< dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > > &gradDensityOutValues, std::shared_ptr< AuxDensityMatrix< memorySpace > > AuxDensityXCInRepresentationPtr, std::shared_ptr< AuxDensityMatrix< memorySpace > > AuxDensityXCOutRepresentationPtr, const std::map< dealii::CellId, std::vector< double > > &smearedbValues, const std::map< dealii::CellId, std::vector< unsigned int > > &smearedbNonTrivialAtomIds, const std::vector< std::vector< double > > &localVselfs, const std::map< dealii::types::global_dof_index, double > &atomElectrostaticNodeIdToChargeMap, const bool smearedNuclearCharges)	dftfe::energyCalculator< memorySpace >
computeEntropicEnergy(const std::vector< std::vector< double > > &eigenValues, const std::vector< std::vector< double > > &partialOccupancies, const std::vector< double > &kPointWeights, const double fermiEnergy, const double fermiEnergyUp, const double fermiEnergyDown, const bool isSpinPolarized, const bool isConstraintMagnetization, const double temperature) const	dftfe::energyCalculator< memorySpace >
computeXCEnergyTermsSpinPolarized(const std::shared_ptr< dftfe::basis::FEBasisOperations< dataTypes::number, double, dftfe::utils::MemorySpace::HOST > > &basisOperationsPtr, const unsigned int quadratureId, const std::shared_ptr< excManager< memorySpace > > excManagerPtr, const std::vector< dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > > &densityInValues, const std::vector< dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > > &gradDensityOutValues, std::shared_ptr< AuxDensityMatrix< memorySpace > > AuxDensityXCInRepresentationPtr, std::shared_ptr< AuxDensityMatrix< memorySpace > > auxDensityXCOutRepresentationPtr, double &exchangeEnergy, double &correlationEnergy, double &excCorrPotentialTimesRho)	dftfe::energyCalculator< memorySpace >
d_dftParams	dftfe::energyCalculator< memorySpace >	private
d_mpiCommParent	dftfe::energyCalculator< memorySpace >	private
energyCalculator(const MPI_Comm &mpi_comm_parent, const MPI_Comm &mpi_comm_domain, const MPI_Comm &interpool_comm, const MPI_Comm &interBandGroupComm, const dftParameters &dftParams)	dftfe::energyCalculator< memorySpace >
interBandGroupComm	dftfe::energyCalculator< memorySpace >	private
interpoolcomm	dftfe::energyCalculator< memorySpace >	private
mpi_communicator	dftfe::energyCalculator< memorySpace >	private
pcout	dftfe::energyCalculator< memorySpace >	private