dftfe::configurationalForceClass< memorySpace > Member List
This is the complete list of members for dftfe::configurationalForceClass< memorySpace >, including all inherited members.
| computeAtomsForcesGaussianGenerator(const std::vector< std::vector< double > > &atomLocations, const std::vector< dftfe::Int > &imageIds, const std::vector< std::vector< double > > &imagePositions, const std::vector< double > &gaussianConstantsForce, const std::vector< double > &generatorFlatTopWidths, const distributedCPUVec< double > &configForceVectorLinFE, const MPI_Comm mpiComm, dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > &forceContrib) | dftfe::configurationalForceClass< memorySpace > | private |
| computeElectroContribEshelby(const distributedCPUVec< double > &phiTotRhoOutValues, dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > &rhooutValues, const bool floatingNuclearCharges, const bool computeForce, const bool computeStress) | dftfe::configurationalForceClass< memorySpace > | private |
| computeESelfContribEshelby(const std::vector< std::vector< double > > &atomLocations, const std::vector< dftfe::Int > &imageIds, const std::vector< double > &imageCharges, const std::vector< std::vector< double > > &imagePositions, const vselfBinsManager &vselfBinsManager, const bool floatingNuclearCharges, const bool computeForce, const bool computeStress) | dftfe::configurationalForceClass< memorySpace > | private |
| computeForceAndStress(const dftfe::uInt &numEigenValues, const std::vector< double > &kPointCoords, const std::vector< double > &kPointWeights, const std::vector< std::vector< double > > &domainBoundingVectors, const double domainVolume, const std::shared_ptr< groupSymmetryClass > &groupSymmetryPtr, const dispersionCorrection &dispersionCorr, const dftfe::utils::MemoryStorage< dataTypes::number, memorySpace > &eigenVectors, const std::vector< std::vector< double > > &eigenValues, const std::vector< std::vector< double > > &partialOccupancies, const std::vector< std::vector< double > > &atomLocations, const std::vector< dftfe::Int > &imageIds, const std::vector< double > &imageCharges, const std::vector< std::vector< double > > &imagePositions, const distributedCPUVec< double > &phiTotRhoOutValues, const distributedCPUVec< double > &rhoOutNodalValues, 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 std::vector< dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > > &tauOutValues, const dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > &rhoTotalOutValuesLpsp, const dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > &gradRhoTotalOutValuesLpsp, const std::shared_ptr< AuxDensityMatrix< memorySpace > > auxDensityXCOutRepresentationPtr, const std::map< dealii::CellId, std::vector< double > > &rhoCoreValues, const std::map< dealii::CellId, std::vector< double > > &gradRhoCoreValues, const std::map< dealii::CellId, std::vector< double > > &hessianRhoCoreValues, const std::map< dftfe::uInt, std::map< dealii::CellId, std::vector< double > > > &gradRhoCoreAtoms, const std::map< dftfe::uInt, std::map< dealii::CellId, std::vector< double > > > &hessianRhoCoreAtoms, const std::map< dealii::CellId, std::vector< double > > &pseudoVLocValues, const std::map< dftfe::uInt, std::map< dealii::CellId, std::vector< double > > > &pseudoVLocAtoms, const dealii::DoFHandler< 3 > &dofHandlerRhoNodal, const vselfBinsManager &vselfBinsManager, const std::vector< distributedCPUVec< double > > &vselfFieldGateauxDerStrainFDBins, const dftfe::uInt &binsStartDofHandlerIndexElectro, const std::map< dealii::CellId, std::vector< dftfe::Int > > &bQuadAtomIdsAllAtoms, const std::map< dealii::CellId, std::vector< dftfe::Int > > &bQuadAtomIdsAllAtomsImages, const std::map< dealii::CellId, std::vector< double > > &bQuadValuesAllAtoms, const std::vector< double > &smearedChargeWidths, const std::vector< double > &smearedChargeScaling, const std::vector< double > &gaussianConstantsForce, const std::vector< double > &generatorFlatTopWidths, const bool floatingNuclearCharges, const bool computeForce, const bool computeStress) | dftfe::configurationalForceClass< memorySpace > | |
| computeLPSPContribAll(const std::vector< std::vector< double > > &atomLocations, const std::vector< dftfe::Int > &imageIds, const std::vector< double > &imageCharges, const std::vector< std::vector< double > > &imagePositions, const distributedCPUVec< double > &rhoOutNodalValues, const dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > &rhoTotalOutValuesLpsp, const dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > &gradRhoTotalOutValuesLpsp, const std::map< dealii::CellId, std::vector< double > > &pseudoVLocValues, const std::map< dftfe::uInt, std::map< dealii::CellId, std::vector< double > > > &pseudoVLocAtoms, const dealii::DoFHandler< 3 > &dofHandlerRhoNodal, const vselfBinsManager &vselfBinsManager, const std::vector< distributedCPUVec< double > > &vselfFieldGateauxDerStrainFDBins, const std::vector< double > &smearedChargeWidths, const std::vector< double > &smearedChargeScaling, const bool floatingNuclearCharges, const bool computeForce, const bool computeStress) | dftfe::configurationalForceClass< memorySpace > | private |
| computeSmearedContribAll(const std::vector< std::vector< double > > &atomLocations, const std::vector< std::vector< double > > &imagePositions, const vselfBinsManager &vselfBinsManager, const dftfe::uInt &binsStartDofHandlerIndexElectro, const distributedCPUVec< double > &phiTotRhoOutValues, const std::map< dealii::CellId, std::vector< dftfe::Int > > &bQuadAtomIdsAllAtoms, const std::map< dealii::CellId, std::vector< dftfe::Int > > &bQuadAtomIdsAllAtomsImages, const std::map< dealii::CellId, std::vector< double > > &bQuadValuesAllAtoms, const bool floatingNuclearCharges, const bool computeForce, const bool computeStress) | dftfe::configurationalForceClass< memorySpace > | private |
| computeWfcContribLocal(const dftfe::uInt &numEigenValues, const std::vector< double > &kPointCoords, const std::vector< double > &kPointWeights, const dftfe::utils::MemoryStorage< dataTypes::number, memorySpace > &eigenVectors, const std::vector< std::vector< double > > &eigenValues, const std::vector< std::vector< double > > &partialOccupancies, const bool floatingNuclearCharges, const std::shared_ptr< AuxDensityMatrix< memorySpace > > auxDensityXCOutRepresentationPtr, const bool computeForce, const bool computeStress) | dftfe::configurationalForceClass< memorySpace > | private |
| computeWfcContribNloc(std::shared_ptr< AtomicCenteredNonLocalOperator< dataTypes::number, memorySpace > > nonLocalOperator, const CouplingStructure couplingtype, const std::vector< const dftfe::utils::MemoryStorage< dataTypes::number, memorySpace > * > &couplingMatrixPtrs, const std::map< dftfe::uInt, dftfe::uInt > nonlocalAtomIdToGlobalIdMap, const dftfe::uInt &numEigenValues, const std::vector< double > &kPointCoords, const std::vector< double > &kPointWeights, const dftfe::utils::MemoryStorage< dataTypes::number, memorySpace > &eigenVectors, const std::vector< std::vector< double > > &eigenValues, const std::vector< std::vector< double > > &partialOccupancies, const bool floatingNuclearCharges, const bool computeForce, const bool computeStress) | dftfe::configurationalForceClass< memorySpace > | private |
| computeWfcContribNlocAtomOnNode(std::shared_ptr< AtomicCenteredNonLocalOperator< dataTypes::number, memorySpace > > nonLocalOperator, const CouplingStructure couplingtype, const std::vector< const dftfe::utils::MemoryStorage< dataTypes::number, memorySpace > * > &couplingMatrixPtrs, const std::map< dftfe::uInt, dftfe::uInt > nonlocalAtomIdToGlobalIdMap, const dftfe::uInt &numEigenValues, const std::vector< double > &kPointCoords, const std::vector< double > &kPointWeights, const dftfe::utils::MemoryStorage< dataTypes::number, memorySpace > &eigenVectors, const std::vector< std::vector< double > > &eigenValues, const std::vector< std::vector< double > > &partialOccupancies, const bool floatingNuclearCharges, const bool computeForce, const bool computeStress) | dftfe::configurationalForceClass< memorySpace > | private |
| computeXCContribAll(const std::vector< std::vector< double > > &atomLocations, const std::vector< dftfe::Int > &imageIds, const std::vector< std::vector< double > > &imagePositions, 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 std::vector< dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > > &tauOutValues, const std::shared_ptr< AuxDensityMatrix< memorySpace > > auxDensityXCOutRepresentationPtr, const std::map< dealii::CellId, std::vector< double > > &rhoCoreValues, const std::map< dealii::CellId, std::vector< double > > &gradRhoCoreValues, const std::map< dftfe::uInt, std::map< dealii::CellId, std::vector< double > > > &gradRhoCoreAtoms, const std::map< dftfe::uInt, std::map< dealii::CellId, std::vector< double > > > &hessianRhoCoreAtoms, const bool floatingNuclearCharges, const bool computeForce, const bool computeStress) | dftfe::configurationalForceClass< memorySpace > | private |
| computing_timer | dftfe::configurationalForceClass< memorySpace > | private |
| configurationalForceClass(std::shared_ptr< dftfe::linearAlgebra::BLASWrapper< memorySpace > > BLASWrapperPtr, std::shared_ptr< dftfe::linearAlgebra::BLASWrapper< dftfe::utils::MemorySpace::HOST > > BLASWrapperPtrHost, const MPI_Comm &mpi_comm_parent, const MPI_Comm &mpi_comm_domain, const MPI_Comm &interpoolcomm, const MPI_Comm &interBandGroupComm, const dftParameters &dftParams) | dftfe::configurationalForceClass< memorySpace > | |
| createBinObjectsForce(const dealii::DoFHandler< 3 > &dofHandlerRhoNodal, const vselfBinsManager &vselfBinsManager, std::vector< std::vector< dealii::DoFHandler< 3 >::active_cell_iterator > > &cellsVselfBallsDofHandler, std::vector< std::vector< dealii::DoFHandler< 3 >::active_cell_iterator > > &cellsVselfBallsDofHandlerForce, std::vector< std::map< dealii::CellId, dftfe::uInt > > &cellsVselfBallsClosestAtomIdDofHandler, std::map< dftfe::uInt, dftfe::uInt > &AtomIdBinIdLocalDofHandler, std::vector< std::map< dealii::DoFHandler< 3 >::active_cell_iterator, std::vector< dftfe::uInt > > > &cellFacesVselfBallSurfacesDofHandler, std::vector< std::map< dealii::DoFHandler< 3 >::active_cell_iterator, std::vector< dftfe::uInt > > > &cellFacesVselfBallSurfacesDofHandlerForce) | dftfe::configurationalForceClass< memorySpace > | private |
| d_affineConstraintsForce | dftfe::configurationalForceClass< memorySpace > | private |
| d_AtomIdBinIdLocalDofHandlerElectro | dftfe::configurationalForceClass< memorySpace > | private |
| d_basisOperationsPtr | dftfe::configurationalForceClass< memorySpace > | private |
| d_basisOperationsPtrElectro | dftfe::configurationalForceClass< memorySpace > | private |
| d_basisOperationsPtrElectroHost | dftfe::configurationalForceClass< memorySpace > | private |
| d_basisOperationsPtrHost | dftfe::configurationalForceClass< memorySpace > | private |
| d_BLASWrapperPtr | dftfe::configurationalForceClass< memorySpace > | private |
| d_BLASWrapperPtrHost | dftfe::configurationalForceClass< memorySpace > | private |
| d_cellFacesVselfBallSurfacesDofHandlerElectro | dftfe::configurationalForceClass< memorySpace > | private |
| d_cellFacesVselfBallSurfacesDofHandlerForceElectro | dftfe::configurationalForceClass< memorySpace > | private |
| d_cellIdToActiveCellIteratorMapDofHandlerRhoNodalElectro | dftfe::configurationalForceClass< memorySpace > | private |
| d_cellsVselfBallsClosestAtomIdDofHandlerElectro | dftfe::configurationalForceClass< memorySpace > | private |
| d_cellsVselfBallsDofHandlerElectro | dftfe::configurationalForceClass< memorySpace > | private |
| d_cellsVselfBallsDofHandlerForceElectro | dftfe::configurationalForceClass< memorySpace > | private |
| d_configForceContribsLinFE | dftfe::configurationalForceClass< memorySpace > | private |
| d_configForceContribsWfcLinFE | dftfe::configurationalForceClass< memorySpace > | private |
| d_densityQuadratureId | dftfe::configurationalForceClass< memorySpace > | private |
| d_densityQuadratureIdElectro | dftfe::configurationalForceClass< memorySpace > | private |
| d_dftParams | dftfe::configurationalForceClass< memorySpace > | private |
| d_dofHandlerForce | dftfe::configurationalForceClass< memorySpace > | private |
| d_excManagerPtr | dftfe::configurationalForceClass< memorySpace > | private |
| d_forceTotal | dftfe::configurationalForceClass< memorySpace > | private |
| d_forceVector | dftfe::configurationalForceClass< memorySpace > | private |
| d_locally_owned_dofsForce | dftfe::configurationalForceClass< memorySpace > | private |
| d_lpspQuadratureId | dftfe::configurationalForceClass< memorySpace > | private |
| d_lpspQuadratureIdElectro | dftfe::configurationalForceClass< memorySpace > | private |
| d_mpiCommDomain | dftfe::configurationalForceClass< memorySpace > | private |
| d_mpiCommInterBandGroup | dftfe::configurationalForceClass< memorySpace > | private |
| d_mpiCommInterPool | dftfe::configurationalForceClass< memorySpace > | private |
| d_mpiCommParent | dftfe::configurationalForceClass< memorySpace > | private |
| d_nlpspQuadratureId | dftfe::configurationalForceClass< memorySpace > | private |
| d_pseudopotentialClassPtr | dftfe::configurationalForceClass< memorySpace > | private |
| d_smearedChargeQuadratureIdElectro | dftfe::configurationalForceClass< memorySpace > | private |
| d_stressTensor | dftfe::configurationalForceClass< memorySpace > | private |
| d_stressTotal | dftfe::configurationalForceClass< memorySpace > | private |
| FEForce | dftfe::configurationalForceClass< memorySpace > | private |
| getAtomsForces() | dftfe::configurationalForceClass< memorySpace > | |
| getStress() | dftfe::configurationalForceClass< memorySpace > | |
| initialize(std::shared_ptr< dftfe::basis::FEBasisOperations< dataTypes::number, double, memorySpace > > basisOperationsPtr, std::shared_ptr< dftfe::basis::FEBasisOperations< dataTypes::number, double, dftfe::utils::MemorySpace::HOST > > basisOperationsPtrHost, std::shared_ptr< dftfe::basis::FEBasisOperations< double, double, memorySpace > > basisOperationsPtrElectro, std::shared_ptr< dftfe::basis::FEBasisOperations< double, double, dftfe::utils::MemorySpace::HOST > > basisOperationsPtrElectroHost, std::shared_ptr< dftfe::pseudopotentialBaseClass< dataTypes::number, memorySpace > > pseudopotentialClassPtr, std::shared_ptr< excManager< memorySpace > > excManagerPtr, const dftfe::uInt densityQuadratureId, const dftfe::uInt densityQuadratureIdElectro, const dftfe::uInt lpspQuadratureId, const dftfe::uInt lpspQuadratureIdElectro, const dftfe::uInt nlpspQuadratureId, const dftfe::uInt smearedChargeQuadratureIdElectro) | dftfe::configurationalForceClass< memorySpace > | |
| n_mpi_processes | dftfe::configurationalForceClass< memorySpace > | private |
| pcout | dftfe::configurationalForceClass< memorySpace > | private |
| printAtomsForces() | dftfe::configurationalForceClass< memorySpace > | |
| printStress() | dftfe::configurationalForceClass< memorySpace > | |
| setUnmovedTriangulation(const dealii::parallel::distributed::Triangulation< 3 > &unmovedTriangulation, const dealii::Triangulation< 3, 3 > &serialUnmovedTriangulation, const std::vector< std::vector< double > > &domainBoundingVectors) | dftfe::configurationalForceClass< memorySpace > | |
| this_mpi_process | dftfe::configurationalForceClass< memorySpace > | private |
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