DFT-FE 1.1.0-pre
Density Functional Theory With Finite-Elements
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dftfe::forceClass< FEOrder, FEOrderElectro, memorySpace > Member List

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

accumulateForceContributionGammaAtomsFloating(const std::map< unsigned int, std::vector< double > > &forceContributionLocalGammaAtoms, std::vector< double > &accumForcesVector)dftfe::forceClass< FEOrder, FEOrderElectro, memorySpace >private
addENonlinearCoreCorrectionStressContribution(dealii::FEEvaluation< 3, 1, C_num1DQuad< C_rhoNodalPolyOrder< FEOrder, FEOrderElectro >()>(), 3 > &forceEval, const dealii::MatrixFree< 3, double > &matrixFreeData, const unsigned int cell, const dealii::AlignedVector< dealii::VectorizedArray< double > > &vxcQuads, const dealii::AlignedVector< dealii::Tensor< 1, 3, dealii::VectorizedArray< double > > > &derExcGradRho, const std::map< unsigned int, std::map< dealii::CellId, std::vector< double > > > &gradRhoCoreAtoms, const std::map< unsigned int, std::map< dealii::CellId, std::vector< double > > > &hessianRhoCoreAtoms)dftfe::forceClass< FEOrder, FEOrderElectro, memorySpace >private
addENonlinearCoreCorrectionStressContributionSpinPolarized(dealii::FEEvaluation< 3, 1, C_num1DQuad< C_rhoNodalPolyOrder< FEOrder, FEOrderElectro >()>(), 3 > &forceEval, const dealii::MatrixFree< 3, double > &matrixFreeData, const unsigned int cell, const dealii::AlignedVector< dealii::VectorizedArray< double > > &vxcQuadsSpin0, const dealii::AlignedVector< dealii::VectorizedArray< double > > &vxcQuadsSpin1, const dealii::AlignedVector< dealii::Tensor< 1, 3, dealii::VectorizedArray< double > > > &derExcGradRhoSpin0, const dealii::AlignedVector< dealii::Tensor< 1, 3, dealii::VectorizedArray< double > > > &derExcGradRhoSpin1, const std::map< unsigned int, std::map< dealii::CellId, std::vector< double > > > &gradRhoCoreAtoms, const std::map< unsigned int, std::map< dealii::CellId, std::vector< double > > > &hessianRhoCoreAtoms, const bool isXCGGA=false)dftfe::forceClass< FEOrder, FEOrderElectro, memorySpace >private
addEPhiTotSmearedStressContribution(dealii::FEEvaluation< 3, -1, 1, 3 > &forceEval, const dealii::MatrixFree< 3, double > &matrixFreeData, const unsigned int cell, const dealii::AlignedVector< dealii::Tensor< 1, 3, dealii::VectorizedArray< double > > > &gradPhiTotQuads, const std::vector< unsigned int > &nonTrivialAtomImageIdsMacroCell, const std::map< dealii::CellId, std::vector< int > > &bQuadAtomIdsAllAtomsImages, const dealii::AlignedVector< dealii::VectorizedArray< double > > &smearedbQuads)dftfe::forceClass< FEOrder, FEOrderElectro, memorySpace >private
addEPSPStressContribution(dealii::FEValues< 3 > &feValues, dealii::FEFaceValues< 3 > &feFaceValues, dealii::FEEvaluation< 3, 1, C_num1DQuadLPSP< FEOrder >() *C_numCopies1DQuadLPSP(), 3 > &forceEval, const dealii::MatrixFree< 3, double > &matrixFreeData, const unsigned int phiTotDofHandlerIndexElectro, const unsigned int cell, const dealii::AlignedVector< dealii::VectorizedArray< double > > &rhoQuads, const dealii::AlignedVector< dealii::Tensor< 1, 3, dealii::VectorizedArray< double > > > &gradRhoQuads, const std::map< unsigned int, std::map< dealii::CellId, std::vector< double > > > &pseudoVLocAtoms, const vselfBinsManager< FEOrder, FEOrderElectro > &vselfBinsManager, const std::vector< std::map< dealii::CellId, unsigned int > > &cellsVselfBallsClosestAtomIdDofHandler)dftfe::forceClass< FEOrder, FEOrderElectro, memorySpace >private
addEVselfSmearedStressContribution(dealii::FEEvaluation< 3, -1, 1, 3 > &forceEval, const dealii::MatrixFree< 3, double > &matrixFreeData, const unsigned int cell, const dealii::AlignedVector< dealii::Tensor< 1, 3, dealii::VectorizedArray< double > > > &gradVselfQuads, const std::vector< unsigned int > &nonTrivialAtomImageIdsMacroCell, const std::map< dealii::CellId, std::vector< int > > &bQuadAtomIdsAllAtomsImages, const dealii::AlignedVector< dealii::VectorizedArray< double > > &smearedbQuads)dftfe::forceClass< FEOrder, FEOrderElectro, memorySpace >private
computeAtomsForces(const dealii::MatrixFree< 3, double > &matrixFreeData, const dispersionCorrection &dispersionCorr, const unsigned int eigenDofHandlerIndex, const unsigned int smearedChargeQuadratureId, const unsigned int lpspQuadratureIdElectro, const dealii::MatrixFree< 3, double > &matrixFreeDataElectro, const unsigned int phiTotDofHandlerIndexElectro, const distributedCPUVec< double > &phiTotRhoOutElectro, const std::vector< dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > > &rhoOutValues, const std::vector< dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > > &gradRhoOutValues, 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 > > &rhoCoreValues, const std::map< dealii::CellId, std::vector< double > > &gradRhoCoreValues, const std::map< dealii::CellId, std::vector< double > > &hessianRhoCoreValues, const std::map< unsigned int, std::map< dealii::CellId, std::vector< double > > > &gradRhoCoreAtoms, const std::map< unsigned int, std::map< dealii::CellId, std::vector< double > > > &hessianRhoCoreAtoms, const std::map< dealii::CellId, std::vector< double > > &pseudoVLocElectro, const std::map< unsigned int, std::map< dealii::CellId, std::vector< double > > > &pseudoVLocAtomsElectro, const dealii::AffineConstraints< double > &hangingPlusPBCConstraintsElectro, const vselfBinsManager< FEOrder, FEOrderElectro > &vselfBinsManagerElectro)dftfe::forceClass< FEOrder, FEOrderElectro, memorySpace >
computeAtomsForcesGaussianGenerator(bool allowGaussianOverlapOnAtoms=false)dftfe::forceClass< FEOrder, FEOrderElectro, memorySpace >private
computeConfigurationalForceEEshelbyEElectroPhiTot(const dealii::MatrixFree< 3, double > &matrixFreeDataElectro, const unsigned int phiTotDofHandlerIndexElectro, const unsigned int smearedChargeQuadratureId, const unsigned int lpspQuadratureIdElectro, const distributedCPUVec< double > &phiTotRhoOutElectro, const dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > &rhoTotalOutValues, const dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > &rhoTotalOutValuesLpsp, const dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > &gradRhoTotalOutValues, const dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > &gradRhoTotalOutValuesLpsp, const std::map< dealii::CellId, std::vector< double > > &pseudoVLocElectro, const std::map< unsigned int, std::map< dealii::CellId, std::vector< double > > > &pseudoVLocAtomsElectro, const vselfBinsManager< FEOrder, FEOrderElectro > &vselfBinsManagerElectro)dftfe::forceClass< FEOrder, FEOrderElectro, memorySpace >private
computeConfigurationalForceEEshelbyTensorFPSPFnlLinFE(const dealii::MatrixFree< 3, double > &matrixFreeData, const unsigned int eigenDofHandlerIndex, const unsigned int smearedChargeQuadratureId, const unsigned int lpspQuadratureIdElectro, const dealii::MatrixFree< 3, double > &matrixFreeDataElectro, const unsigned int phiTotDofHandlerIndexElectro, const distributedCPUVec< double > &phiTotRhoOutElectro, const std::vector< dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > > &rhoOutValues, const std::vector< dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > > &gradRhoOutValues, 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 > > &rhoCoreValues, const std::map< dealii::CellId, std::vector< double > > &gradRhoCoreValues, const std::map< dealii::CellId, std::vector< double > > &hessianRhoCoreValues, const std::map< unsigned int, std::map< dealii::CellId, std::vector< double > > > &gradRhoCoreAtoms, const std::map< unsigned int, std::map< dealii::CellId, std::vector< double > > > &hessianRhoCoreAtoms, const std::map< dealii::CellId, std::vector< double > > &pseudoVLocElectro, const std::map< unsigned int, std::map< dealii::CellId, std::vector< double > > > &pseudoVLocAtomsElectro, const vselfBinsManager< FEOrder, FEOrderElectro > &vselfBinsManagerElectro)dftfe::forceClass< FEOrder, FEOrderElectro, memorySpace >private
computeConfigurationalForceEselfLinFE(const dealii::DoFHandler< 3 > &dofHandlerElectro, const vselfBinsManager< FEOrder, FEOrderElectro > &vselfBinsManagerElectro, const dealii::MatrixFree< 3, double > &matrixFreeDataElectro, const unsigned int smearedChargeQuadratureId)dftfe::forceClass< FEOrder, FEOrderElectro, memorySpace >private
computeConfigurationalForceEselfNoSurfaceLinFE()dftfe::forceClass< FEOrder, FEOrderElectro, memorySpace >private
computeConfigurationalForcePhiExtLinFE()dftfe::forceClass< FEOrder, FEOrderElectro, memorySpace >private
computeConfigurationalForceTotalLinFE(const dealii::MatrixFree< 3, double > &matrixFreeData, const unsigned int eigenDofHandlerIndex, const unsigned int smearedChargeQuadratureId, const unsigned int lpspQuadratureIdElectro, const dealii::MatrixFree< 3, double > &matrixFreeDataElectro, const unsigned int phiTotDofHandlerIndexElectro, const distributedCPUVec< double > &phiTotRhoOutElectro, const std::vector< dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > > &rhoOutValues, const std::vector< dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > > &gradRhoOutValues, 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 > > &rhoCoreValues, const std::map< dealii::CellId, std::vector< double > > &gradRhoCoreValues, const std::map< dealii::CellId, std::vector< double > > &hessianRhoCoreValues, const std::map< unsigned int, std::map< dealii::CellId, std::vector< double > > > &gradRhoCoreAtoms, const std::map< unsigned int, std::map< dealii::CellId, std::vector< double > > > &hessianRhoCoreAtoms, const std::map< dealii::CellId, std::vector< double > > &pseudoVLocElectro, const std::map< unsigned int, std::map< dealii::CellId, std::vector< double > > > &pseudoVLocAtomsElectro, const vselfBinsManager< FEOrder, FEOrderElectro > &vselfBinsManagerElectro)dftfe::forceClass< FEOrder, FEOrderElectro, memorySpace >private
computeElementalNonLocalPseudoOVDataForce()dftfe::forceClass< FEOrder, FEOrderElectro, memorySpace >private
computeFloatingAtomsForces()dftfe::forceClass< FEOrder, FEOrderElectro, memorySpace >private
computeStress(const dealii::MatrixFree< 3, double > &matrixFreeData, const dispersionCorrection &dispersionCorr, const unsigned int eigenDofHandlerIndex, const unsigned int smearedChargeQuadratureId, const unsigned int lpspQuadratureIdElectro, const dealii::MatrixFree< 3, double > &matrixFreeDataElectro, const unsigned int phiTotDofHandlerIndexElectro, const distributedCPUVec< double > &phiTotRhoOutElectro, const std::vector< dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > > &rhoOutValues, const std::vector< dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > > &gradRhoOutValues, 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 > > &pseudoVLocElectro, const std::map< unsigned int, std::map< dealii::CellId, std::vector< double > > > &pseudoVLocAtomsElectro, 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< unsigned int, std::map< dealii::CellId, std::vector< double > > > &gradRhoCoreAtoms, const std::map< unsigned int, std::map< dealii::CellId, std::vector< double > > > &hessianRhoCoreAtoms, const dealii::AffineConstraints< double > &hangingPlusPBCConstraintsElectro, const vselfBinsManager< FEOrder, FEOrderElectro > &vselfBinsManagerElectro)dftfe::forceClass< FEOrder, FEOrderElectro, memorySpace >
computeStressEEshelbyEElectroPhiTot(const dealii::MatrixFree< 3, double > &matrixFreeDataElectro, const unsigned int phiTotDofHandlerIndexElectro, const unsigned int smearedChargeQuadratureId, const unsigned int lpspQuadratureIdElectro, const distributedCPUVec< double > &phiTotRhoOutElectro, const dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > &rhoTotalOutValues, const dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > &rhoTotalOutValuesLpsp, const dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > &gradRhoTotalOutValuesElectro, const dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > &gradRhoTotalOutValuesElectroLpsp, const std::map< dealii::CellId, std::vector< double > > &pseudoVLocElectro, const std::map< unsigned int, std::map< dealii::CellId, std::vector< double > > > &pseudoVLocAtomsElectro, const vselfBinsManager< FEOrder, FEOrderElectro > &vselfBinsManagerElectro)dftfe::forceClass< FEOrder, FEOrderElectro, memorySpace >private
computeStressEEshelbyEPSPEnlEk(const dealii::MatrixFree< 3, double > &matrixFreeData, const unsigned int eigenDofHandlerIndex, const unsigned int smearedChargeQuadratureId, const unsigned int lpspQuadratureIdElectro, const dealii::MatrixFree< 3, double > &matrixFreeDataElectro, const unsigned int phiTotDofHandlerIndexElectro, const distributedCPUVec< double > &phiTotRhoOutElectro, const std::vector< dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > > &rhoOutValues, const std::vector< dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > > &gradRhoOutValues, 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 > > &pseudoVLocElectro, const std::map< unsigned int, std::map< dealii::CellId, std::vector< double > > > &pseudoVLocAtomsElectro, 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< unsigned int, std::map< dealii::CellId, std::vector< double > > > &gradRhoCoreAtoms, const std::map< unsigned int, std::map< dealii::CellId, std::vector< double > > > &hessianRhoCoreAtoms, const vselfBinsManager< FEOrder, FEOrderElectro > &vselfBinsManagerElectro)dftfe::forceClass< FEOrder, FEOrderElectro, memorySpace >private
computeStressEself(const dealii::DoFHandler< 3 > &dofHandlerElectro, const vselfBinsManager< FEOrder, FEOrderElectro > &vselfBinsManagerElectro, const dealii::MatrixFree< 3, double > &matrixFreeDataElectro, const unsigned int smearedChargeQuadratureId)dftfe::forceClass< FEOrder, FEOrderElectro, memorySpace >private
configForceLinFEFinalize()dftfe::forceClass< FEOrder, FEOrderElectro, memorySpace >private
configForceLinFEInit(const dealii::MatrixFree< 3, double > &matrixFreeData, const dealii::MatrixFree< 3, double > &matrixFreeDataElectro)dftfe::forceClass< FEOrder, FEOrderElectro, memorySpace >private
createBinObjectsForce(const dealii::DoFHandler< 3 > &dofHandler, const dealii::DoFHandler< 3 > &dofHandlerForce, const dealii::AffineConstraints< double > &hangingPlusPBCConstraints, const vselfBinsManager< FEOrder, FEOrderElectro > &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, unsigned int > > &cellsVselfBallsClosestAtomIdDofHandler, std::map< unsigned int, unsigned int > &AtomIdBinIdLocalDofHandler, std::vector< std::map< dealii::DoFHandler< 3 >::active_cell_iterator, std::vector< unsigned int > > > &cellFacesVselfBallSurfacesDofHandler, std::vector< std::map< dealii::DoFHandler< 3 >::active_cell_iterator, std::vector< unsigned int > > > &cellFacesVselfBallSurfacesDofHandlerForce)dftfe::forceClass< FEOrder, FEOrderElectro, memorySpace >private
d_allowGaussianOverlapOnAtomsdftfe::forceClass< FEOrder, FEOrderElectro, memorySpace >private
d_AtomIdBinIdLocalDofHandlerdftfe::forceClass< FEOrder, FEOrderElectro, memorySpace >private
d_AtomIdBinIdLocalDofHandlerElectrodftfe::forceClass< FEOrder, FEOrderElectro, memorySpace >private
d_atomsForceDofsdftfe::forceClass< FEOrder, FEOrderElectro, memorySpace >private
d_atomsForceDofsElectrodftfe::forceClass< FEOrder, FEOrderElectro, memorySpace >private
d_cellFacesVselfBallSurfacesDofHandlerdftfe::forceClass< FEOrder, FEOrderElectro, memorySpace >private
d_cellFacesVselfBallSurfacesDofHandlerElectrodftfe::forceClass< FEOrder, FEOrderElectro, memorySpace >private
d_cellFacesVselfBallSurfacesDofHandlerForcedftfe::forceClass< FEOrder, FEOrderElectro, memorySpace >private
d_cellFacesVselfBallSurfacesDofHandlerForceElectrodftfe::forceClass< FEOrder, FEOrderElectro, memorySpace >private
d_cellIdToActiveCellIteratorMapDofHandlerRhoNodalElectrodftfe::forceClass< FEOrder, FEOrderElectro, memorySpace >private
d_cellsVselfBallsClosestAtomIdDofHandlerdftfe::forceClass< FEOrder, FEOrderElectro, memorySpace >private
d_cellsVselfBallsClosestAtomIdDofHandlerElectrodftfe::forceClass< FEOrder, FEOrderElectro, memorySpace >private
d_cellsVselfBallsDofHandlerdftfe::forceClass< FEOrder, FEOrderElectro, memorySpace >private
d_cellsVselfBallsDofHandlerElectrodftfe::forceClass< FEOrder, FEOrderElectro, memorySpace >private
d_cellsVselfBallsDofHandlerForcedftfe::forceClass< FEOrder, FEOrderElectro, memorySpace >private
d_cellsVselfBallsDofHandlerForceElectrodftfe::forceClass< FEOrder, FEOrderElectro, memorySpace >private
d_configForceVectorLinFEdftfe::forceClass< FEOrder, FEOrderElectro, memorySpace >private
d_configForceVectorLinFEElectrodftfe::forceClass< FEOrder, FEOrderElectro, memorySpace >private
d_constraintsNoneForcedftfe::forceClass< FEOrder, FEOrderElectro, memorySpace >private
d_constraintsNoneForceElectrodftfe::forceClass< FEOrder, FEOrderElectro, memorySpace >private
d_dftParamsdftfe::forceClass< FEOrder, FEOrderElectro, memorySpace >private
d_dofHandlerForcedftfe::forceClass< FEOrder, FEOrderElectro, memorySpace >private
d_dofHandlerForceElectrodftfe::forceClass< FEOrder, FEOrderElectro, memorySpace >private
d_forceAtomsFloatingdftfe::forceClass< FEOrder, FEOrderElectro, memorySpace >private
d_forceDofHandlerIndexdftfe::forceClass< FEOrder, FEOrderElectro, memorySpace >private
d_forceDofHandlerIndexElectrodftfe::forceClass< FEOrder, FEOrderElectro, memorySpace >private
d_gaussianWeightsVecAtomsdftfe::forceClass< FEOrder, FEOrderElectro, memorySpace >private
d_globalAtomsForcesdftfe::forceClass< FEOrder, FEOrderElectro, memorySpace >private
d_locally_owned_dofsForcedftfe::forceClass< FEOrder, FEOrderElectro, memorySpace >private
d_locally_owned_dofsForceElectrodftfe::forceClass< FEOrder, FEOrderElectro, memorySpace >private
d_locally_relevant_dofsForcedftfe::forceClass< FEOrder, FEOrderElectro, memorySpace >private
d_locally_relevant_dofsForceElectrodftfe::forceClass< FEOrder, FEOrderElectro, memorySpace >private
d_mpiCommParentdftfe::forceClass< FEOrder, FEOrderElectro, memorySpace >private
d_stressdftfe::forceClass< FEOrder, FEOrderElectro, memorySpace >private
d_stressKPointsdftfe::forceClass< FEOrder, FEOrderElectro, memorySpace >private
dftClass< FEOrder, FEOrderElectro, memorySpace > classdftfe::forceClass< FEOrder, FEOrderElectro, memorySpace >friend
dftPtrdftfe::forceClass< FEOrder, FEOrderElectro, memorySpace >private
distributeForceContributionFnlGammaAtoms(const std::map< unsigned int, std::vector< double > > &forceContributionFnlGammaAtoms)dftfe::forceClass< FEOrder, FEOrderElectro, memorySpace >private
distributeForceContributionFPSPLocalGammaAtoms(const std::map< unsigned int, std::vector< double > > &forceContributionFPSPLocalGammaAtoms, const std::map< std::pair< unsigned int, unsigned int >, unsigned int > &atomsForceDofs, const dealii::AffineConstraints< double > &constraintsNoneForce, distributedCPUVec< double > &configForceVectorLinFE)dftfe::forceClass< FEOrder, FEOrderElectro, memorySpace >private
FEForcedftfe::forceClass< FEOrder, FEOrderElectro, memorySpace >private
FnlGammaAtomsElementalContribution(std::map< unsigned int, std::vector< double > > &forceContributionFnlGammaAtoms, const dealii::MatrixFree< 3, double > &matrixFreeData, dealii::FEEvaluation< 3, 1, C_num1DQuadNLPSP< FEOrder >() *C_numCopies1DQuadNLPSP(), 3 > &forceEvalNLP, const std::shared_ptr< AtomicCenteredNonLocalOperator< dataTypes::number, memorySpace > > nonLocalOp, unsigned int numNonLocalAtomsCurrentProcess, const std::vector< int > &globalChargeIdNonLocalAtoms, const std::vector< unsigned int > &numberPseudoWaveFunctionsPerAtom, const unsigned int cell, const std::map< dealii::CellId, unsigned int > &cellIdToCellNumberMap, const std::vector< dataTypes::number > &zetaDeltaVQuadsFlattened, const std::vector< dataTypes::number > &projectorKetTimesPsiTimesVTimesPartOccContractionGradPsiQuadsFlattened)dftfe::forceClass< FEOrder, FEOrderElectro, memorySpace >private
FnlGammaxElementalContribution(dealii::AlignedVector< dealii::Tensor< 1, 3, dealii::VectorizedArray< double > > > &FVectQuads, const dealii::MatrixFree< 3, double > &matrixFreeData, const unsigned int numQuadPoints, const std::shared_ptr< AtomicCenteredNonLocalOperator< dataTypes::number, memorySpace > > nonLocalOp, const unsigned int numNonLocalAtomsCurrentProcess, const std::vector< int > &globalChargeIdNonLocalAtoms, const std::vector< unsigned int > &numberPseudoWaveFunctionsPerAtom, const unsigned int cell, const std::map< dealii::CellId, unsigned int > &cellIdToCellNumberMap, const std::vector< dataTypes::number > &zetaDeltaVQuadsFlattened, const std::vector< dataTypes::number > &projectorKetTimesPsiTimesVTimesPartOccContractionGradPsiQuadsFlattened)dftfe::forceClass< FEOrder, FEOrderElectro, memorySpace >private
FNonlinearCoreCorrectionGammaAtomsElementalContribution(std::map< unsigned int, std::vector< double > > &forceContributionFNonlinearCoreCorrectionGammaAtoms, dealii::FEEvaluation< 3, 1, C_num1DQuad< C_rhoNodalPolyOrder< FEOrder, FEOrderElectro >()>(), 3 > &forceEval, const dealii::MatrixFree< 3, double > &matrixFreeData, const unsigned int cell, const dealii::AlignedVector< dealii::VectorizedArray< double > > &vxcQuads, const std::map< unsigned int, std::map< dealii::CellId, std::vector< double > > > &gradRhoCoreAtoms)dftfe::forceClass< FEOrder, FEOrderElectro, memorySpace >private
FNonlinearCoreCorrectionGammaAtomsElementalContribution(std::map< unsigned int, std::vector< double > > &forceContributionFNonlinearCoreCorrectionGammaAtoms, dealii::FEEvaluation< 3, 1, C_num1DQuad< C_rhoNodalPolyOrder< FEOrder, FEOrderElectro >()>(), 3 > &forceEval, const dealii::MatrixFree< 3, double > &matrixFreeData, const unsigned int cell, const dealii::AlignedVector< dealii::Tensor< 1, 3, dealii::VectorizedArray< double > > > &derExcGradRho, const std::map< unsigned int, std::map< dealii::CellId, std::vector< double > > > &hessianRhoCoreAtoms)dftfe::forceClass< FEOrder, FEOrderElectro, memorySpace >private
FNonlinearCoreCorrectionGammaAtomsElementalContributionSpinPolarized(std::map< unsigned int, std::vector< double > > &forceContributionFNonlinearCoreCorrectionGammaAtoms, dealii::FEEvaluation< 3, 1, C_num1DQuad< C_rhoNodalPolyOrder< FEOrder, FEOrderElectro >()>(), 3 > &forceEval, const dealii::MatrixFree< 3, double > &matrixFreeData, const unsigned int cell, const dealii::AlignedVector< dealii::VectorizedArray< double > > &vxcQuadsSpin0, const dealii::AlignedVector< dealii::VectorizedArray< double > > &vxcQuadsSpin1, const dealii::AlignedVector< dealii::Tensor< 1, 3, dealii::VectorizedArray< double > > > &derExcGradRhoSpin0, const dealii::AlignedVector< dealii::Tensor< 1, 3, dealii::VectorizedArray< double > > > &derExcGradRhoSpin1, const std::map< unsigned int, std::map< dealii::CellId, std::vector< double > > > &gradRhoCoreAtoms, const std::map< unsigned int, std::map< dealii::CellId, std::vector< double > > > &hessianRhoCoreAtoms, const bool isXCGGA=false)dftfe::forceClass< FEOrder, FEOrderElectro, memorySpace >private
forceClass(dftClass< FEOrder, FEOrderElectro, memorySpace > *_dftPtr, const MPI_Comm &mpi_comm_parent, const MPI_Comm &mpi_comm_domain, const dftParameters &dftParams)dftfe::forceClass< FEOrder, FEOrderElectro, memorySpace >
FPhiTotSmearedChargesGammaAtomsElementalContribution(std::map< unsigned int, std::vector< double > > &forceContributionSmearedChargesGammaAtoms, dealii::FEEvaluation< 3, -1, 1, 3 > &forceEval, const dealii::MatrixFree< 3, double > &matrixFreeData, const unsigned int cell, const dealii::AlignedVector< dealii::Tensor< 1, 3, dealii::VectorizedArray< double > > > &gradPhiTotQuads, const std::vector< unsigned int > &nonTrivialAtomIdsMacroCell, const std::map< dealii::CellId, std::vector< int > > &bQuadAtomIdsAllAtoms, const dealii::AlignedVector< dealii::VectorizedArray< double > > &smearedbQuads)dftfe::forceClass< FEOrder, FEOrderElectro, memorySpace >private
FPSPLocalGammaAtomsElementalContribution(std::map< unsigned int, std::vector< double > > &forceContributionFPSPLocalGammaAtoms, dealii::FEValues< 3 > &feValues, dealii::FEFaceValues< 3 > &feFaceValues, dealii::FEEvaluation< 3, 1, C_num1DQuadLPSP< FEOrder >() *C_numCopies1DQuadLPSP(), 3 > &forceEval, const dealii::MatrixFree< 3, double > &matrixFreeData, const unsigned int phiTotDofHandlerIndexElectro, const unsigned int cell, const dealii::AlignedVector< dealii::VectorizedArray< double > > &rhoQuads, const dealii::AlignedVector< dealii::Tensor< 1, 3, dealii::VectorizedArray< double > > > &gradRhoQuads, const std::map< unsigned int, std::map< dealii::CellId, std::vector< double > > > &pseudoVLocAtoms, const vselfBinsManager< FEOrder, FEOrderElectro > &vselfBinsManager, const std::vector< std::map< dealii::CellId, unsigned int > > &cellsVselfBallsClosestAtomIdDofHandler)dftfe::forceClass< FEOrder, FEOrderElectro, memorySpace >private
FVselfSmearedChargesGammaAtomsElementalContribution(std::map< unsigned int, std::vector< double > > &forceContributionSmearedChargesGammaAtoms, dealii::FEEvaluation< 3, -1, 1, 3 > &forceEval, const dealii::MatrixFree< 3, double > &matrixFreeData, const unsigned int cell, const dealii::AlignedVector< dealii::Tensor< 1, 3, dealii::VectorizedArray< double > > > &gradVselfBinQuads, const std::vector< unsigned int > &nonTrivialAtomIdsMacroCell, const std::map< dealii::CellId, std::vector< int > > &bQuadAtomIdsAllAtoms, const dealii::AlignedVector< dealii::VectorizedArray< double > > &smearedbQuads)dftfe::forceClass< FEOrder, FEOrderElectro, memorySpace >private
getAtomsForces()dftfe::forceClass< FEOrder, FEOrderElectro, memorySpace >
getStress()dftfe::forceClass< FEOrder, FEOrderElectro, memorySpace >
initMoved(std::vector< const dealii::DoFHandler< 3 > * > &dofHandlerVectorMatrixFree, std::vector< const dealii::AffineConstraints< double > * > &constraintsVectorMatrixFree, const bool isElectrostaticsMesh)dftfe::forceClass< FEOrder, FEOrderElectro, memorySpace >
initPseudoData()dftfe::forceClass< FEOrder, FEOrderElectro, memorySpace >
initUnmoved(const dealii::Triangulation< 3, 3 > &triangulation, const dealii::Triangulation< 3, 3 > &serialTriangulation, const std::vector< std::vector< double > > &domainBoundingVectors, const bool isElectrostaticsMesh)dftfe::forceClass< FEOrder, FEOrderElectro, memorySpace >
locateAtomCoreNodesForce(const dealii::DoFHandler< 3 > &dofHandlerForce, const dealii::IndexSet &locally_owned_dofsForce, std::map< std::pair< unsigned int, unsigned int >, unsigned int > &atomsForceDofs)dftfe::forceClass< FEOrder, FEOrderElectro, memorySpace >private
mpi_communicatordftfe::forceClass< FEOrder, FEOrderElectro, memorySpace >private
n_mpi_processesdftfe::forceClass< FEOrder, FEOrderElectro, memorySpace >private
pcoutdftfe::forceClass< FEOrder, FEOrderElectro, memorySpace >private
printAtomsForces()dftfe::forceClass< FEOrder, FEOrderElectro, memorySpace >
printStress()dftfe::forceClass< FEOrder, FEOrderElectro, memorySpace >
stressEnlElementalContribution(dealii::Tensor< 2, 3, double > &stressContribution, const dealii::MatrixFree< 3, double > &matrixFreeData, const unsigned int numQuadPoints, const std::vector< double > &jxwQuadsSubCells, const unsigned int cell, const unsigned int numNonLocalAtomsCurrentProcess, const std::shared_ptr< AtomicCenteredNonLocalOperator< dataTypes::number, memorySpace > > nonLocalOp, const std::vector< unsigned int > &numberPseudoWaveFunctionsPerAtom, const std::map< dealii::CellId, unsigned int > &cellIdToCellNumberMap, const std::vector< dataTypes::number > &zetalmDeltaVlProductDistImageAtoms, const std::vector< dataTypes::number > &projectorKetTimesPsiTimesVTimesPartOccContractionGradPsiQuadsFlattened, const bool isSpinPolarized)dftfe::forceClass< FEOrder, FEOrderElectro, memorySpace >private
this_mpi_processdftfe::forceClass< FEOrder, FEOrderElectro, memorySpace >private
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