dftfe::forceClass< FEOrder, FEOrderElectro, memorySpace > Class Template Reference

computes configurational forces in KSDFT More...

#include <force.h>

Public Member Functions
	forceClass (dftClass< FEOrder, FEOrderElectro, memorySpace > *_dftPtr, const MPI_Comm &mpi_comm_parent, const MPI_Comm &mpi_comm_domain, const dftParameters &dftParams)
	Constructor.
void	initUnmoved (const dealii::Triangulation< 3, 3 > &triangulation, const dealii::Triangulation< 3, 3 > &serialTriangulation, const std::vector< std::vector< double > > &domainBoundingVectors, const bool isElectrostaticsMesh)
	initializes data structures inside forceClass assuming unmoved triangulation.
void	initMoved (std::vector< const dealii::DoFHandler< 3 > * > &dofHandlerVectorMatrixFree, std::vector< const dealii::AffineConstraints< double > * > &constraintsVectorMatrixFree, const bool isElectrostaticsMesh)
	initializes data structures inside forceClass which depend on the moved mesh.
void	initPseudoData ()
	initializes and precomputes pseudopotential related data structuers required for configurational force and stress computation.
void	computeAtomsForces (const dealii::MatrixFree< 3, double > &matrixFreeData, const dispersionCorrection &dispersionCorr, const dftfe::uInt eigenDofHandlerIndex, const dftfe::uInt smearedChargeQuadratureId, const dftfe::uInt lpspQuadratureIdElectro, const dealii::MatrixFree< 3, double > &matrixFreeDataElectro, const dftfe::uInt 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< 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 > > &pseudoVLocElectro, const std::map< dftfe::uInt, std::map< dealii::CellId, std::vector< double > > > &pseudoVLocAtomsElectro, const dealii::AffineConstraints< double > &hangingPlusPBCConstraintsElectro, const vselfBinsManager< FEOrder, FEOrderElectro > &vselfBinsManagerElectro)
	computes the configurational force on all atoms corresponding to a Gaussian generator, which represents perturbation of the underlying space.
std::vector< double > &	getAtomsForces ()
	returns a copy of the configurational force on all global atoms.
void	printAtomsForces ()
	prints the currently stored configurational forces on atoms and the Gaussian generator constant used to compute them.
void	computeStress (const dealii::MatrixFree< 3, double > &matrixFreeData, const dispersionCorrection &dispersionCorr, const dftfe::uInt eigenDofHandlerIndex, const dftfe::uInt smearedChargeQuadratureId, const dftfe::uInt lpspQuadratureIdElectro, const dealii::MatrixFree< 3, double > &matrixFreeDataElectro, const dftfe::uInt 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< dftfe::uInt, 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< dftfe::uInt, std::map< dealii::CellId, std::vector< double > > > &gradRhoCoreAtoms, const std::map< dftfe::uInt, std::map< dealii::CellId, std::vector< double > > > &hessianRhoCoreAtoms, const dealii::AffineConstraints< double > &hangingPlusPBCConstraintsElectro, const vselfBinsManager< FEOrder, FEOrderElectro > &vselfBinsManagerElectro)
	Update force generator Gaussian constant.
void	printStress ()
	prints the currently stored configurational stress tensor.
dealii::Tensor< 2, 3, double > &	getStress ()
	returns a copy of the current stress tensor value.

Private Member Functions
void	locateAtomCoreNodesForce (const dealii::DoFHandler< 3 > &dofHandlerForce, const dealii::IndexSet &locally_owned_dofsForce, std::map< std::pair< dftfe::uInt, dftfe::uInt >, dftfe::uInt > &atomsForceDofs)
	get the value of Gaussian generator parameter (d_gaussianConstant). Gaussian generator: Gamma(r)= exp(-d_gaussianConstant*r^2).
void	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, 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)
void	configForceLinFEInit (const dealii::MatrixFree< 3, double > &matrixFreeData, const dealii::MatrixFree< 3, double > &matrixFreeDataElectro)
void	configForceLinFEFinalize ()
void	computeConfigurationalForceEEshelbyTensorFPSPFnlLinFE (const dealii::MatrixFree< 3, double > &matrixFreeData, const dftfe::uInt eigenDofHandlerIndex, const dftfe::uInt smearedChargeQuadratureId, const dftfe::uInt lpspQuadratureIdElectro, const dealii::MatrixFree< 3, double > &matrixFreeDataElectro, const dftfe::uInt 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< 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 > > &pseudoVLocElectro, const std::map< dftfe::uInt, std::map< dealii::CellId, std::vector< double > > > &pseudoVLocAtomsElectro, const vselfBinsManager< FEOrder, FEOrderElectro > &vselfBinsManagerElectro)
void	computeConfigurationalForceEEshelbyEElectroPhiTot (const dealii::MatrixFree< 3, double > &matrixFreeDataElectro, const dftfe::uInt phiTotDofHandlerIndexElectro, const dftfe::uInt smearedChargeQuadratureId, const dftfe::uInt 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< dftfe::uInt, std::map< dealii::CellId, std::vector< double > > > &pseudoVLocAtomsElectro, const vselfBinsManager< FEOrder, FEOrderElectro > &vselfBinsManagerElectro)
void	computeConfigurationalForcePhiExtLinFE ()
void	computeConfigurationalForceEselfLinFE (const dealii::DoFHandler< 3 > &dofHandlerElectro, const vselfBinsManager< FEOrder, FEOrderElectro > &vselfBinsManagerElectro, const dealii::MatrixFree< 3, double > &matrixFreeDataElectro, const dftfe::uInt smearedChargeQuadratureId)
void	computeConfigurationalForceEselfNoSurfaceLinFE ()
void	computeConfigurationalForceTotalLinFE (const dealii::MatrixFree< 3, double > &matrixFreeData, const dftfe::uInt eigenDofHandlerIndex, const dftfe::uInt smearedChargeQuadratureId, const dftfe::uInt lpspQuadratureIdElectro, const dealii::MatrixFree< 3, double > &matrixFreeDataElectro, const dftfe::uInt 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< 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 > > &pseudoVLocElectro, const std::map< dftfe::uInt, std::map< dealii::CellId, std::vector< double > > > &pseudoVLocAtomsElectro, const vselfBinsManager< FEOrder, FEOrderElectro > &vselfBinsManagerElectro)
void	FPSPLocalGammaAtomsElementalContribution (std::map< dftfe::uInt, 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 dftfe::uInt phiTotDofHandlerIndexElectro, const dftfe::uInt cell, const dealii::AlignedVector< dealii::VectorizedArray< double > > &rhoQuads, const dealii::AlignedVector< dealii::Tensor< 1, 3, dealii::VectorizedArray< double > > > &gradRhoQuads, const std::map< dftfe::uInt, std::map< dealii::CellId, std::vector< double > > > &pseudoVLocAtoms, const vselfBinsManager< FEOrder, FEOrderElectro > &vselfBinsManager, const std::vector< std::map< dealii::CellId, dftfe::uInt > > &cellsVselfBallsClosestAtomIdDofHandler)
void	FPhiTotSmearedChargesGammaAtomsElementalContribution (std::map< dftfe::uInt, std::vector< double > > &forceContributionSmearedChargesGammaAtoms, dealii::FEEvaluation< 3, -1, 1, 3 > &forceEval, const dealii::MatrixFree< 3, double > &matrixFreeData, const dftfe::uInt cell, const dealii::AlignedVector< dealii::Tensor< 1, 3, dealii::VectorizedArray< double > > > &gradPhiTotQuads, const std::vector< dftfe::uInt > &nonTrivialAtomIdsMacroCell, const std::map< dealii::CellId, std::vector< dftfe::Int > > &bQuadAtomIdsAllAtoms, const dealii::AlignedVector< dealii::VectorizedArray< double > > &smearedbQuads)
void	FVselfSmearedChargesGammaAtomsElementalContribution (std::map< dftfe::uInt, std::vector< double > > &forceContributionSmearedChargesGammaAtoms, dealii::FEEvaluation< 3, -1, 1, 3 > &forceEval, const dealii::MatrixFree< 3, double > &matrixFreeData, const dftfe::uInt cell, const dealii::AlignedVector< dealii::Tensor< 1, 3, dealii::VectorizedArray< double > > > &gradVselfBinQuads, const std::vector< dftfe::uInt > &nonTrivialAtomIdsMacroCell, const std::map< dealii::CellId, std::vector< dftfe::Int > > &bQuadAtomIdsAllAtoms, const dealii::AlignedVector< dealii::VectorizedArray< double > > &smearedbQuads)
void	FNonlinearCoreCorrectionGammaAtomsElementalContribution (std::map< dftfe::uInt, std::vector< double > > &forceContributionFNonlinearCoreCorrectionGammaAtoms, dealii::FEEvaluation< 3, 1, C_num1DQuad< C_rhoNodalPolyOrder< FEOrder, FEOrderElectro >()>(), 3 > &forceEval, const dealii::MatrixFree< 3, double > &matrixFreeData, const dftfe::uInt cell, const dealii::AlignedVector< dealii::VectorizedArray< double > > &vxcQuads, const std::map< dftfe::uInt, std::map< dealii::CellId, std::vector< double > > > &gradRhoCoreAtoms)
void	FNonlinearCoreCorrectionGammaAtomsElementalContribution (std::map< dftfe::uInt, std::vector< double > > &forceContributionFNonlinearCoreCorrectionGammaAtoms, dealii::FEEvaluation< 3, 1, C_num1DQuad< C_rhoNodalPolyOrder< FEOrder, FEOrderElectro >()>(), 3 > &forceEval, const dealii::MatrixFree< 3, double > &matrixFreeData, const dftfe::uInt cell, const dealii::AlignedVector< dealii::Tensor< 1, 3, dealii::VectorizedArray< double > > > &derExcGradRho, const std::map< dftfe::uInt, std::map< dealii::CellId, std::vector< double > > > &hessianRhoCoreAtoms)
void	FNonlinearCoreCorrectionGammaAtomsElementalContributionSpinPolarized (std::map< dftfe::uInt, std::vector< double > > &forceContributionFNonlinearCoreCorrectionGammaAtoms, dealii::FEEvaluation< 3, 1, C_num1DQuad< C_rhoNodalPolyOrder< FEOrder, FEOrderElectro >()>(), 3 > &forceEval, const dealii::MatrixFree< 3, double > &matrixFreeData, const dftfe::uInt 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< 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 isXCGGA=false)
void	distributeForceContributionFPSPLocalGammaAtoms (const std::map< dftfe::uInt, std::vector< double > > &forceContributionFPSPLocalGammaAtoms, const std::map< std::pair< dftfe::uInt, dftfe::uInt >, dftfe::uInt > &atomsForceDofs, const dealii::AffineConstraints< double > &constraintsNoneForce, distributedCPUVec< double > &configForceVectorLinFE)
void	accumulateForceContributionGammaAtomsFloating (const std::map< dftfe::uInt, std::vector< double > > &forceContributionLocalGammaAtoms, std::vector< double > &accumForcesVector)
void	FnlGammaAtomsElementalContribution (std::map< dftfe::uInt, 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, dftfe::uInt numNonLocalAtomsCurrentProcess, const std::vector< dftfe::Int > &globalChargeIdNonLocalAtoms, const std::vector< dftfe::uInt > &numberPseudoWaveFunctionsPerAtom, const dftfe::uInt cell, const std::map< dealii::CellId, dftfe::uInt > &cellIdToCellNumberMap, const std::vector< dataTypes::number > &zetaDeltaVQuadsFlattened, const std::vector< dataTypes::number > &projectorKetTimesPsiTimesVTimesPartOccContractionGradPsiQuadsFlattened)
void	FnlGammaxElementalContribution (dealii::AlignedVector< dealii::Tensor< 1, 3, dealii::VectorizedArray< double > > > &FVectQuads, const dealii::MatrixFree< 3, double > &matrixFreeData, const dftfe::uInt numQuadPoints, const std::shared_ptr< AtomicCenteredNonLocalOperator< dataTypes::number, memorySpace > > nonLocalOp, const dftfe::uInt numNonLocalAtomsCurrentProcess, const std::vector< dftfe::Int > &globalChargeIdNonLocalAtoms, const std::vector< dftfe::uInt > &numberPseudoWaveFunctionsPerAtom, const dftfe::uInt cell, const std::map< dealii::CellId, dftfe::uInt > &cellIdToCellNumberMap, const std::vector< dataTypes::number > &zetaDeltaVQuadsFlattened, const std::vector< dataTypes::number > &projectorKetTimesPsiTimesVTimesPartOccContractionGradPsiQuadsFlattened)
void	distributeForceContributionFnlGammaAtoms (const std::map< dftfe::uInt, std::vector< double > > &forceContributionFnlGammaAtoms)
void	stressEnlElementalContribution (dealii::Tensor< 2, 3, double > &stressContribution, const dealii::MatrixFree< 3, double > &matrixFreeData, const dftfe::uInt numQuadPoints, const std::vector< double > &jxwQuadsSubCells, const dftfe::uInt cell, const dftfe::uInt numNonLocalAtomsCurrentProcess, const std::shared_ptr< AtomicCenteredNonLocalOperator< dataTypes::number, memorySpace > > nonLocalOp, const std::vector< dftfe::uInt > &numberPseudoWaveFunctionsPerAtom, const std::map< dealii::CellId, dftfe::uInt > &cellIdToCellNumberMap, const std::vector< dataTypes::number > &zetalmDeltaVlProductDistImageAtoms, const std::vector< dataTypes::number > &projectorKetTimesPsiTimesVTimesPartOccContractionGradPsiQuadsFlattened, const bool isSpinPolarized)
void	computeAtomsForcesGaussianGenerator (bool allowGaussianOverlapOnAtoms=false)
void	computeFloatingAtomsForces ()
void	computeStressEself (const dealii::DoFHandler< 3 > &dofHandlerElectro, const vselfBinsManager< FEOrder, FEOrderElectro > &vselfBinsManagerElectro, const dealii::MatrixFree< 3, double > &matrixFreeDataElectro, const dftfe::uInt smearedChargeQuadratureId)
void	computeStressEEshelbyEPSPEnlEk (const dealii::MatrixFree< 3, double > &matrixFreeData, const dftfe::uInt eigenDofHandlerIndex, const dftfe::uInt smearedChargeQuadratureId, const dftfe::uInt lpspQuadratureIdElectro, const dealii::MatrixFree< 3, double > &matrixFreeDataElectro, const dftfe::uInt 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< dftfe::uInt, 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< dftfe::uInt, std::map< dealii::CellId, std::vector< double > > > &gradRhoCoreAtoms, const std::map< dftfe::uInt, std::map< dealii::CellId, std::vector< double > > > &hessianRhoCoreAtoms, const vselfBinsManager< FEOrder, FEOrderElectro > &vselfBinsManagerElectro)
void	computeStressEEshelbyEElectroPhiTot (const dealii::MatrixFree< 3, double > &matrixFreeDataElectro, const dftfe::uInt phiTotDofHandlerIndexElectro, const dftfe::uInt smearedChargeQuadratureId, const dftfe::uInt 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< dftfe::uInt, std::map< dealii::CellId, std::vector< double > > > &pseudoVLocAtomsElectro, const vselfBinsManager< FEOrder, FEOrderElectro > &vselfBinsManagerElectro)
void	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 dftfe::uInt phiTotDofHandlerIndexElectro, const dftfe::uInt cell, const dealii::AlignedVector< dealii::VectorizedArray< double > > &rhoQuads, const dealii::AlignedVector< dealii::Tensor< 1, 3, dealii::VectorizedArray< double > > > &gradRhoQuads, const std::map< dftfe::uInt, std::map< dealii::CellId, std::vector< double > > > &pseudoVLocAtoms, const vselfBinsManager< FEOrder, FEOrderElectro > &vselfBinsManager, const std::vector< std::map< dealii::CellId, dftfe::uInt > > &cellsVselfBallsClosestAtomIdDofHandler)
void	addENonlinearCoreCorrectionStressContribution (dealii::FEEvaluation< 3, 1, C_num1DQuad< C_rhoNodalPolyOrder< FEOrder, FEOrderElectro >()>(), 3 > &forceEval, const dealii::MatrixFree< 3, double > &matrixFreeData, const dftfe::uInt cell, const dealii::AlignedVector< dealii::VectorizedArray< double > > &vxcQuads, const dealii::AlignedVector< dealii::Tensor< 1, 3, dealii::VectorizedArray< double > > > &derExcGradRho, 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)
void	addENonlinearCoreCorrectionStressContributionSpinPolarized (dealii::FEEvaluation< 3, 1, C_num1DQuad< C_rhoNodalPolyOrder< FEOrder, FEOrderElectro >()>(), 3 > &forceEval, const dealii::MatrixFree< 3, double > &matrixFreeData, const dftfe::uInt 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< 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 isXCGGA=false)
void	addEPhiTotSmearedStressContribution (dealii::FEEvaluation< 3, -1, 1, 3 > &forceEval, const dealii::MatrixFree< 3, double > &matrixFreeData, const dftfe::uInt cell, const dealii::AlignedVector< dealii::Tensor< 1, 3, dealii::VectorizedArray< double > > > &gradPhiTotQuads, const std::vector< dftfe::uInt > &nonTrivialAtomImageIdsMacroCell, const std::map< dealii::CellId, std::vector< dftfe::Int > > &bQuadAtomIdsAllAtomsImages, const dealii::AlignedVector< dealii::VectorizedArray< double > > &smearedbQuads)
void	addEVselfSmearedStressContribution (dealii::FEEvaluation< 3, -1, 1, 3 > &forceEval, const dealii::MatrixFree< 3, double > &matrixFreeData, const dftfe::uInt cell, const dealii::AlignedVector< dealii::Tensor< 1, 3, dealii::VectorizedArray< double > > > &gradVselfQuads, const std::vector< dftfe::uInt > &nonTrivialAtomImageIdsMacroCell, const std::map< dealii::CellId, std::vector< dftfe::Int > > &bQuadAtomIdsAllAtomsImages, const dealii::AlignedVector< dealii::VectorizedArray< double > > &smearedbQuads)
void	computeElementalNonLocalPseudoOVDataForce ()

Private Attributes
distributedCPUVec< double >	d_configForceVectorLinFE
distributedCPUVec< double >	d_configForceVectorLinFEElectro
std::vector< double >	d_forceAtomsFloating
std::vector< double >	d_globalAtomsForces
	Storage for configurational force on all global atoms.
dealii::Tensor< 2, 3, double >	d_stress
	Storage for configurational stress tensor.
dealii::Tensor< 2, 3, double >	d_stressKPoints
const bool	d_allowGaussianOverlapOnAtoms = false
dftClass< FEOrder, FEOrderElectro, memorySpace > *	dftPtr
	pointer to dft class
dealii::FESystem< 3 >	FEForce
dealii::DoFHandler< 3 >	d_dofHandlerForce
dealii::DoFHandler< 3 >	d_dofHandlerForceElectro
dftfe::uInt	d_forceDofHandlerIndex
dftfe::uInt	d_forceDofHandlerIndexElectro
dealii::IndexSet	d_locally_owned_dofsForce
dealii::IndexSet	d_locally_owned_dofsForceElectro
dealii::IndexSet	d_locally_relevant_dofsForce
dealii::IndexSet	d_locally_relevant_dofsForceElectro
dealii::AffineConstraints< double >	d_constraintsNoneForce
dealii::AffineConstraints< double >	d_constraintsNoneForceElectro
std::map< std::pair< dftfe::uInt, dftfe::uInt >, dftfe::uInt >	d_atomsForceDofs
std::map< std::pair< dftfe::uInt, dftfe::uInt >, dftfe::uInt >	d_atomsForceDofsElectro
std::vector< std::vector< dealii::DoFHandler< 3 >::active_cell_iterator > >	d_cellsVselfBallsDofHandler
std::vector< std::vector< dealii::DoFHandler< 3 >::active_cell_iterator > >	d_cellsVselfBallsDofHandlerForce
std::vector< std::map< dealii::CellId, dftfe::uInt > >	d_cellsVselfBallsClosestAtomIdDofHandler
std::map< dftfe::uInt, dftfe::uInt >	d_AtomIdBinIdLocalDofHandler
std::vector< std::map< dealii::DoFHandler< 3 >::active_cell_iterator, std::vector< dftfe::uInt > > >	d_cellFacesVselfBallSurfacesDofHandler
std::vector< std::map< dealii::DoFHandler< 3 >::active_cell_iterator, std::vector< dftfe::uInt > > >	d_cellFacesVselfBallSurfacesDofHandlerForce
std::vector< std::vector< dealii::DoFHandler< 3 >::active_cell_iterator > >	d_cellsVselfBallsDofHandlerElectro
std::vector< std::vector< dealii::DoFHandler< 3 >::active_cell_iterator > >	d_cellsVselfBallsDofHandlerForceElectro
std::vector< std::map< dealii::CellId, dftfe::uInt > >	d_cellsVselfBallsClosestAtomIdDofHandlerElectro
std::map< dftfe::uInt, dftfe::uInt >	d_AtomIdBinIdLocalDofHandlerElectro
std::vector< std::map< dealii::DoFHandler< 3 >::active_cell_iterator, std::vector< dftfe::uInt > > >	d_cellFacesVselfBallSurfacesDofHandlerElectro
std::vector< std::map< dealii::DoFHandler< 3 >::active_cell_iterator, std::vector< dftfe::uInt > > >	d_cellFacesVselfBallSurfacesDofHandlerForceElectro
std::map< dealii::CellId, dealii::DoFHandler< 3 >::active_cell_iterator >	d_cellIdToActiveCellIteratorMapDofHandlerRhoNodalElectro
std::vector< distributedCPUVec< double > >	d_gaussianWeightsVecAtoms
const MPI_Comm	d_mpiCommParent
	domain decomposition mpi_communicator
const MPI_Comm	mpi_communicator
	domain decomposition mpi_communicator
const dftParameters &	d_dftParams
const dftfe::uInt	n_mpi_processes
	number of mpi processes in the current pool
const dftfe::uInt	this_mpi_process
	current mpi process id in the current pool
dealii::ConditionalOStream	pcout

Friends
class	dftClass< FEOrder, FEOrderElectro, memorySpace >

Detailed Description

template<dftfe::uInt FEOrder, dftfe::uInt FEOrderElectro, dftfe::utils::MemorySpace memorySpace>
class dftfe::forceClass< FEOrder, FEOrderElectro, memorySpace >

computes configurational forces in KSDFT

This class computes and stores the configurational forces corresponding to geometry optimization. It uses the formulation in the paper by Motamarri et.al. (https://link.aps.org/doi/10.1103/PhysRevB.97.165132) which provides an unified approach to atomic forces corresponding to internal atomic relaxation and cell stress corresponding to cell relaxation.

Author

Sambit Das

Constructor & Destructor Documentation

forceClass()

template<dftfe::uInt FEOrder, dftfe::uInt FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

dftfe::forceClass< FEOrder, FEOrderElectro, memorySpace >::forceClass	(	dftClass< FEOrder, FEOrderElectro, memorySpace > *	_dftPtr,
		const MPI_Comm &	mpi_comm_parent,
		const MPI_Comm &	mpi_comm_domain,
		const dftParameters &	dftParams )

Constructor.

Parameters

_dftPtr	pointer to dftClass
mpi_comm_parent	parent mpi_communicator
mpi_comm_domain	domain decomposition mpi_communicator

Member Function Documentation

accumulateForceContributionGammaAtomsFloating()

template<dftfe::uInt FEOrder, dftfe::uInt FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

void dftfe::forceClass< FEOrder, FEOrderElectro, memorySpace >::accumulateForceContributionGammaAtomsFloating ( const std::map< dftfe::uInt, std::vector< double > > & forceContributionLocalGammaAtoms, std::vector< double > & accumForcesVector )

private

addENonlinearCoreCorrectionStressContribution()

template<dftfe::uInt FEOrder, dftfe::uInt FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

void dftfe::forceClass< FEOrder, FEOrderElectro, memorySpace >::addENonlinearCoreCorrectionStressContribution ( dealii::FEEvaluation< 3, 1, C_num1DQuad< C_rhoNodalPolyOrder< FEOrder, FEOrderElectro >()>(), 3 > & forceEval, const dealii::MatrixFree< 3, double > & matrixFreeData, const dftfe::uInt cell, const dealii::AlignedVector< dealii::VectorizedArray< double > > & vxcQuads, const dealii::AlignedVector< dealii::Tensor< 1, 3, dealii::VectorizedArray< double > > > & derExcGradRho, 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 )

private

addENonlinearCoreCorrectionStressContributionSpinPolarized()

template<dftfe::uInt FEOrder, dftfe::uInt FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

void dftfe::forceClass< FEOrder, FEOrderElectro, memorySpace >::addENonlinearCoreCorrectionStressContributionSpinPolarized ( dealii::FEEvaluation< 3, 1, C_num1DQuad< C_rhoNodalPolyOrder< FEOrder, FEOrderElectro >()>(), 3 > & forceEval, const dealii::MatrixFree< 3, double > & matrixFreeData, const dftfe::uInt 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< 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 isXCGGA = false )

private

addEPhiTotSmearedStressContribution()

template<dftfe::uInt FEOrder, dftfe::uInt FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

void dftfe::forceClass< FEOrder, FEOrderElectro, memorySpace >::addEPhiTotSmearedStressContribution ( dealii::FEEvaluation< 3, -1, 1, 3 > & forceEval, const dealii::MatrixFree< 3, double > & matrixFreeData, const dftfe::uInt cell, const dealii::AlignedVector< dealii::Tensor< 1, 3, dealii::VectorizedArray< double > > > & gradPhiTotQuads, const std::vector< dftfe::uInt > & nonTrivialAtomImageIdsMacroCell, const std::map< dealii::CellId, std::vector< dftfe::Int > > & bQuadAtomIdsAllAtomsImages, const dealii::AlignedVector< dealii::VectorizedArray< double > > & smearedbQuads )

private

addEPSPStressContribution()

template<dftfe::uInt FEOrder, dftfe::uInt FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

void dftfe::forceClass< FEOrder, FEOrderElectro, memorySpace >::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 dftfe::uInt phiTotDofHandlerIndexElectro, const dftfe::uInt cell, const dealii::AlignedVector< dealii::VectorizedArray< double > > & rhoQuads, const dealii::AlignedVector< dealii::Tensor< 1, 3, dealii::VectorizedArray< double > > > & gradRhoQuads, const std::map< dftfe::uInt, std::map< dealii::CellId, std::vector< double > > > & pseudoVLocAtoms, const vselfBinsManager< FEOrder, FEOrderElectro > & vselfBinsManager, const std::vector< std::map< dealii::CellId, dftfe::uInt > > & cellsVselfBallsClosestAtomIdDofHandler )

private

addEVselfSmearedStressContribution()

template<dftfe::uInt FEOrder, dftfe::uInt FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

void dftfe::forceClass< FEOrder, FEOrderElectro, memorySpace >::addEVselfSmearedStressContribution ( dealii::FEEvaluation< 3, -1, 1, 3 > & forceEval, const dealii::MatrixFree< 3, double > & matrixFreeData, const dftfe::uInt cell, const dealii::AlignedVector< dealii::Tensor< 1, 3, dealii::VectorizedArray< double > > > & gradVselfQuads, const std::vector< dftfe::uInt > & nonTrivialAtomImageIdsMacroCell, const std::map< dealii::CellId, std::vector< dftfe::Int > > & bQuadAtomIdsAllAtomsImages, const dealii::AlignedVector< dealii::VectorizedArray< double > > & smearedbQuads )

private

computeAtomsForces()

template<dftfe::uInt FEOrder, dftfe::uInt FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

void dftfe::forceClass< FEOrder, FEOrderElectro, memorySpace >::computeAtomsForces	(	const dealii::MatrixFree< 3, double > &	matrixFreeData,
		const dispersionCorrection &	dispersionCorr,
		const dftfe::uInt	eigenDofHandlerIndex,
		const dftfe::uInt	smearedChargeQuadratureId,
		const dftfe::uInt	lpspQuadratureIdElectro,
		const dealii::MatrixFree< 3, double > &	matrixFreeDataElectro,
		const dftfe::uInt	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< 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 > > &	pseudoVLocElectro,
		const std::map< dftfe::uInt, std::map< dealii::CellId, std::vector< double > > > &	pseudoVLocAtomsElectro,
		const dealii::AffineConstraints< double > &	hangingPlusPBCConstraintsElectro,
		const vselfBinsManager< FEOrder, FEOrderElectro > &	vselfBinsManagerElectro )

computes the configurational force on all atoms corresponding to a Gaussian generator, which represents perturbation of the underlying space.

The Gaussian generator is taken to be exp(-d_gaussianConstant*r^2), r being the distance from the atom. Currently d_gaussianConstant is hardcoded to be 4.0. To get the computed atomic forces use getAtomsForces

Returns

void.

computeAtomsForcesGaussianGenerator()

template<dftfe::uInt FEOrder, dftfe::uInt FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

void dftfe::forceClass< FEOrder, FEOrderElectro, memorySpace >::computeAtomsForcesGaussianGenerator ( bool allowGaussianOverlapOnAtoms = false )

private

computeConfigurationalForceEEshelbyEElectroPhiTot()

template<dftfe::uInt FEOrder, dftfe::uInt FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

void dftfe::forceClass< FEOrder, FEOrderElectro, memorySpace >::computeConfigurationalForceEEshelbyEElectroPhiTot ( const dealii::MatrixFree< 3, double > & matrixFreeDataElectro, const dftfe::uInt phiTotDofHandlerIndexElectro, const dftfe::uInt smearedChargeQuadratureId, const dftfe::uInt 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< dftfe::uInt, std::map< dealii::CellId, std::vector< double > > > & pseudoVLocAtomsElectro, const vselfBinsManager< FEOrder, FEOrderElectro > & vselfBinsManagerElectro )

private

computeConfigurationalForceEEshelbyTensorFPSPFnlLinFE()

template<dftfe::uInt FEOrder, dftfe::uInt FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

void dftfe::forceClass< FEOrder, FEOrderElectro, memorySpace >::computeConfigurationalForceEEshelbyTensorFPSPFnlLinFE ( const dealii::MatrixFree< 3, double > & matrixFreeData, const dftfe::uInt eigenDofHandlerIndex, const dftfe::uInt smearedChargeQuadratureId, const dftfe::uInt lpspQuadratureIdElectro, const dealii::MatrixFree< 3, double > & matrixFreeDataElectro, const dftfe::uInt 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< 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 > > & pseudoVLocElectro, const std::map< dftfe::uInt, std::map< dealii::CellId, std::vector< double > > > & pseudoVLocAtomsElectro, const vselfBinsManager< FEOrder, FEOrderElectro > & vselfBinsManagerElectro )

private

computeConfigurationalForceEselfLinFE()

template<dftfe::uInt FEOrder, dftfe::uInt FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

void dftfe::forceClass< FEOrder, FEOrderElectro, memorySpace >::computeConfigurationalForceEselfLinFE ( const dealii::DoFHandler< 3 > & dofHandlerElectro, const vselfBinsManager< FEOrder, FEOrderElectro > & vselfBinsManagerElectro, const dealii::MatrixFree< 3, double > & matrixFreeDataElectro, const dftfe::uInt smearedChargeQuadratureId )

private

computeConfigurationalForceEselfNoSurfaceLinFE()

template<dftfe::uInt FEOrder, dftfe::uInt FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

void dftfe::forceClass< FEOrder, FEOrderElectro, memorySpace >::computeConfigurationalForceEselfNoSurfaceLinFE ( )

private

computeConfigurationalForcePhiExtLinFE()

template<dftfe::uInt FEOrder, dftfe::uInt FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

void dftfe::forceClass< FEOrder, FEOrderElectro, memorySpace >::computeConfigurationalForcePhiExtLinFE ( )

private

computeConfigurationalForceTotalLinFE()

template<dftfe::uInt FEOrder, dftfe::uInt FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

void dftfe::forceClass< FEOrder, FEOrderElectro, memorySpace >::computeConfigurationalForceTotalLinFE ( const dealii::MatrixFree< 3, double > & matrixFreeData, const dftfe::uInt eigenDofHandlerIndex, const dftfe::uInt smearedChargeQuadratureId, const dftfe::uInt lpspQuadratureIdElectro, const dealii::MatrixFree< 3, double > & matrixFreeDataElectro, const dftfe::uInt 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< 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 > > & pseudoVLocElectro, const std::map< dftfe::uInt, std::map< dealii::CellId, std::vector< double > > > & pseudoVLocAtomsElectro, const vselfBinsManager< FEOrder, FEOrderElectro > & vselfBinsManagerElectro )

private

computeElementalNonLocalPseudoOVDataForce()

template<dftfe::uInt FEOrder, dftfe::uInt FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

void dftfe::forceClass< FEOrder, FEOrderElectro, memorySpace >::computeElementalNonLocalPseudoOVDataForce ( )

private

computeFloatingAtomsForces()

template<dftfe::uInt FEOrder, dftfe::uInt FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

void dftfe::forceClass< FEOrder, FEOrderElectro, memorySpace >::computeFloatingAtomsForces ( )

private

computeStress()

template<dftfe::uInt FEOrder, dftfe::uInt FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

void dftfe::forceClass< FEOrder, FEOrderElectro, memorySpace >::computeStress	(	const dealii::MatrixFree< 3, double > &	matrixFreeData,
		const dispersionCorrection &	dispersionCorr,
		const dftfe::uInt	eigenDofHandlerIndex,
		const dftfe::uInt	smearedChargeQuadratureId,
		const dftfe::uInt	lpspQuadratureIdElectro,
		const dealii::MatrixFree< 3, double > &	matrixFreeDataElectro,
		const dftfe::uInt	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< dftfe::uInt, 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< dftfe::uInt, std::map< dealii::CellId, std::vector< double > > > &	gradRhoCoreAtoms,
		const std::map< dftfe::uInt, std::map< dealii::CellId, std::vector< double > > > &	hessianRhoCoreAtoms,
		const dealii::AffineConstraints< double > &	hangingPlusPBCConstraintsElectro,
		const vselfBinsManager< FEOrder, FEOrderElectro > &	vselfBinsManagerElectro )

Update force generator Gaussian constant.

Returns

void.

computes the configurational stress on the domain corresponding to affine deformation of the periodic cell.

This function cannot be called for fully non-periodic calculations.

Returns

void.

computeStressEEshelbyEElectroPhiTot()

template<dftfe::uInt FEOrder, dftfe::uInt FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

void dftfe::forceClass< FEOrder, FEOrderElectro, memorySpace >::computeStressEEshelbyEElectroPhiTot ( const dealii::MatrixFree< 3, double > & matrixFreeDataElectro, const dftfe::uInt phiTotDofHandlerIndexElectro, const dftfe::uInt smearedChargeQuadratureId, const dftfe::uInt 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< dftfe::uInt, std::map< dealii::CellId, std::vector< double > > > & pseudoVLocAtomsElectro, const vselfBinsManager< FEOrder, FEOrderElectro > & vselfBinsManagerElectro )

private

computeStressEEshelbyEPSPEnlEk()

template<dftfe::uInt FEOrder, dftfe::uInt FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

void dftfe::forceClass< FEOrder, FEOrderElectro, memorySpace >::computeStressEEshelbyEPSPEnlEk ( const dealii::MatrixFree< 3, double > & matrixFreeData, const dftfe::uInt eigenDofHandlerIndex, const dftfe::uInt smearedChargeQuadratureId, const dftfe::uInt lpspQuadratureIdElectro, const dealii::MatrixFree< 3, double > & matrixFreeDataElectro, const dftfe::uInt 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< dftfe::uInt, 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< dftfe::uInt, std::map< dealii::CellId, std::vector< double > > > & gradRhoCoreAtoms, const std::map< dftfe::uInt, std::map< dealii::CellId, std::vector< double > > > & hessianRhoCoreAtoms, const vselfBinsManager< FEOrder, FEOrderElectro > & vselfBinsManagerElectro )

private

computeStressEself()

template<dftfe::uInt FEOrder, dftfe::uInt FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

void dftfe::forceClass< FEOrder, FEOrderElectro, memorySpace >::computeStressEself ( const dealii::DoFHandler< 3 > & dofHandlerElectro, const vselfBinsManager< FEOrder, FEOrderElectro > & vselfBinsManagerElectro, const dealii::MatrixFree< 3, double > & matrixFreeDataElectro, const dftfe::uInt smearedChargeQuadratureId )

private

configForceLinFEFinalize()

template<dftfe::uInt FEOrder, dftfe::uInt FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

void dftfe::forceClass< FEOrder, FEOrderElectro, memorySpace >::configForceLinFEFinalize ( )

private

configForceLinFEInit()

template<dftfe::uInt FEOrder, dftfe::uInt FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

void dftfe::forceClass< FEOrder, FEOrderElectro, memorySpace >::configForceLinFEInit ( const dealii::MatrixFree< 3, double > & matrixFreeData, const dealii::MatrixFree< 3, double > & matrixFreeDataElectro )

private

createBinObjectsForce()

template<dftfe::uInt FEOrder, dftfe::uInt FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

void dftfe::forceClass< FEOrder, FEOrderElectro, memorySpace >::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, 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 )

private

distributeForceContributionFnlGammaAtoms()

template<dftfe::uInt FEOrder, dftfe::uInt FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

void dftfe::forceClass< FEOrder, FEOrderElectro, memorySpace >::distributeForceContributionFnlGammaAtoms ( const std::map< dftfe::uInt, std::vector< double > > & forceContributionFnlGammaAtoms )

private

distributeForceContributionFPSPLocalGammaAtoms()

template<dftfe::uInt FEOrder, dftfe::uInt FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

void dftfe::forceClass< FEOrder, FEOrderElectro, memorySpace >::distributeForceContributionFPSPLocalGammaAtoms ( const std::map< dftfe::uInt, std::vector< double > > & forceContributionFPSPLocalGammaAtoms, const std::map< std::pair< dftfe::uInt, dftfe::uInt >, dftfe::uInt > & atomsForceDofs, const dealii::AffineConstraints< double > & constraintsNoneForce, distributedCPUVec< double > & configForceVectorLinFE )

private

FnlGammaAtomsElementalContribution()

template<dftfe::uInt FEOrder, dftfe::uInt FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

void dftfe::forceClass< FEOrder, FEOrderElectro, memorySpace >::FnlGammaAtomsElementalContribution ( std::map< dftfe::uInt, 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, dftfe::uInt numNonLocalAtomsCurrentProcess, const std::vector< dftfe::Int > & globalChargeIdNonLocalAtoms, const std::vector< dftfe::uInt > & numberPseudoWaveFunctionsPerAtom, const dftfe::uInt cell, const std::map< dealii::CellId, dftfe::uInt > & cellIdToCellNumberMap, const std::vector< dataTypes::number > & zetaDeltaVQuadsFlattened, const std::vector< dataTypes::number > & projectorKetTimesPsiTimesVTimesPartOccContractionGradPsiQuadsFlattened )

private

FnlGammaxElementalContribution()

template<dftfe::uInt FEOrder, dftfe::uInt FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

void dftfe::forceClass< FEOrder, FEOrderElectro, memorySpace >::FnlGammaxElementalContribution ( dealii::AlignedVector< dealii::Tensor< 1, 3, dealii::VectorizedArray< double > > > & FVectQuads, const dealii::MatrixFree< 3, double > & matrixFreeData, const dftfe::uInt numQuadPoints, const std::shared_ptr< AtomicCenteredNonLocalOperator< dataTypes::number, memorySpace > > nonLocalOp, const dftfe::uInt numNonLocalAtomsCurrentProcess, const std::vector< dftfe::Int > & globalChargeIdNonLocalAtoms, const std::vector< dftfe::uInt > & numberPseudoWaveFunctionsPerAtom, const dftfe::uInt cell, const std::map< dealii::CellId, dftfe::uInt > & cellIdToCellNumberMap, const std::vector< dataTypes::number > & zetaDeltaVQuadsFlattened, const std::vector< dataTypes::number > & projectorKetTimesPsiTimesVTimesPartOccContractionGradPsiQuadsFlattened )

private

FNonlinearCoreCorrectionGammaAtomsElementalContribution() [1/2]

template<dftfe::uInt FEOrder, dftfe::uInt FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

void dftfe::forceClass< FEOrder, FEOrderElectro, memorySpace >::FNonlinearCoreCorrectionGammaAtomsElementalContribution ( std::map< dftfe::uInt, std::vector< double > > & forceContributionFNonlinearCoreCorrectionGammaAtoms, dealii::FEEvaluation< 3, 1, C_num1DQuad< C_rhoNodalPolyOrder< FEOrder, FEOrderElectro >()>(), 3 > & forceEval, const dealii::MatrixFree< 3, double > & matrixFreeData, const dftfe::uInt cell, const dealii::AlignedVector< dealii::Tensor< 1, 3, dealii::VectorizedArray< double > > > & derExcGradRho, const std::map< dftfe::uInt, std::map< dealii::CellId, std::vector< double > > > & hessianRhoCoreAtoms )

private

FNonlinearCoreCorrectionGammaAtomsElementalContribution() [2/2]

template<dftfe::uInt FEOrder, dftfe::uInt FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

void dftfe::forceClass< FEOrder, FEOrderElectro, memorySpace >::FNonlinearCoreCorrectionGammaAtomsElementalContribution ( std::map< dftfe::uInt, std::vector< double > > & forceContributionFNonlinearCoreCorrectionGammaAtoms, dealii::FEEvaluation< 3, 1, C_num1DQuad< C_rhoNodalPolyOrder< FEOrder, FEOrderElectro >()>(), 3 > & forceEval, const dealii::MatrixFree< 3, double > & matrixFreeData, const dftfe::uInt cell, const dealii::AlignedVector< dealii::VectorizedArray< double > > & vxcQuads, const std::map< dftfe::uInt, std::map< dealii::CellId, std::vector< double > > > & gradRhoCoreAtoms )

private

FNonlinearCoreCorrectionGammaAtomsElementalContributionSpinPolarized()

template<dftfe::uInt FEOrder, dftfe::uInt FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

void dftfe::forceClass< FEOrder, FEOrderElectro, memorySpace >::FNonlinearCoreCorrectionGammaAtomsElementalContributionSpinPolarized ( std::map< dftfe::uInt, std::vector< double > > & forceContributionFNonlinearCoreCorrectionGammaAtoms, dealii::FEEvaluation< 3, 1, C_num1DQuad< C_rhoNodalPolyOrder< FEOrder, FEOrderElectro >()>(), 3 > & forceEval, const dealii::MatrixFree< 3, double > & matrixFreeData, const dftfe::uInt 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< 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 isXCGGA = false )

private

FPhiTotSmearedChargesGammaAtomsElementalContribution()

template<dftfe::uInt FEOrder, dftfe::uInt FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

void dftfe::forceClass< FEOrder, FEOrderElectro, memorySpace >::FPhiTotSmearedChargesGammaAtomsElementalContribution ( std::map< dftfe::uInt, std::vector< double > > & forceContributionSmearedChargesGammaAtoms, dealii::FEEvaluation< 3, -1, 1, 3 > & forceEval, const dealii::MatrixFree< 3, double > & matrixFreeData, const dftfe::uInt cell, const dealii::AlignedVector< dealii::Tensor< 1, 3, dealii::VectorizedArray< double > > > & gradPhiTotQuads, const std::vector< dftfe::uInt > & nonTrivialAtomIdsMacroCell, const std::map< dealii::CellId, std::vector< dftfe::Int > > & bQuadAtomIdsAllAtoms, const dealii::AlignedVector< dealii::VectorizedArray< double > > & smearedbQuads )

private

FPSPLocalGammaAtomsElementalContribution()

template<dftfe::uInt FEOrder, dftfe::uInt FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

void dftfe::forceClass< FEOrder, FEOrderElectro, memorySpace >::FPSPLocalGammaAtomsElementalContribution ( std::map< dftfe::uInt, 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 dftfe::uInt phiTotDofHandlerIndexElectro, const dftfe::uInt cell, const dealii::AlignedVector< dealii::VectorizedArray< double > > & rhoQuads, const dealii::AlignedVector< dealii::Tensor< 1, 3, dealii::VectorizedArray< double > > > & gradRhoQuads, const std::map< dftfe::uInt, std::map< dealii::CellId, std::vector< double > > > & pseudoVLocAtoms, const vselfBinsManager< FEOrder, FEOrderElectro > & vselfBinsManager, const std::vector< std::map< dealii::CellId, dftfe::uInt > > & cellsVselfBallsClosestAtomIdDofHandler )

private

FVselfSmearedChargesGammaAtomsElementalContribution()

template<dftfe::uInt FEOrder, dftfe::uInt FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

void dftfe::forceClass< FEOrder, FEOrderElectro, memorySpace >::FVselfSmearedChargesGammaAtomsElementalContribution ( std::map< dftfe::uInt, std::vector< double > > & forceContributionSmearedChargesGammaAtoms, dealii::FEEvaluation< 3, -1, 1, 3 > & forceEval, const dealii::MatrixFree< 3, double > & matrixFreeData, const dftfe::uInt cell, const dealii::AlignedVector< dealii::Tensor< 1, 3, dealii::VectorizedArray< double > > > & gradVselfBinQuads, const std::vector< dftfe::uInt > & nonTrivialAtomIdsMacroCell, const std::map< dealii::CellId, std::vector< dftfe::Int > > & bQuadAtomIdsAllAtoms, const dealii::AlignedVector< dealii::VectorizedArray< double > > & smearedbQuads )

private

getAtomsForces()

template<dftfe::uInt FEOrder, dftfe::uInt FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

std::vector< double > & dftfe::forceClass< FEOrder, FEOrderElectro, memorySpace >::getAtomsForces

(

)

returns a copy of the configurational force on all global atoms.

computeAtomsForces must be called prior to this function call.

Returns

std::vector<double> flattened array of the configurational force on all atoms, the three force components on each atom being the leading dimension. Units- Hartree/Bohr

getStress()

template<dftfe::uInt FEOrder, dftfe::uInt FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

dealii::Tensor< 2, 3, double > & dftfe::forceClass< FEOrder, FEOrderElectro, memorySpace >::getStress

(

)

returns a copy of the current stress tensor value.

computeStress must be call prior to this function call.

Returns

dealii::Tensor<2,3,double> second order stress Tensor in Hartree/Bohr^3

initMoved()

template<dftfe::uInt FEOrder, dftfe::uInt FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

void dftfe::forceClass< FEOrder, FEOrderElectro, memorySpace >::initMoved	(	std::vector< const dealii::DoFHandler< 3 > * > &	dofHandlerVectorMatrixFree,
		std::vector< const dealii::AffineConstraints< double > * > &	constraintsVectorMatrixFree,
		const bool	isElectrostaticsMesh )

initializes data structures inside forceClass which depend on the moved mesh.

initMoved is the second step (first step call initUnmoved) of the initialization/reinitialization of force class when starting from a new mesh, and the first step when recomputing forces on a perturbed mesh. initMoved assumes that the triangulation whose reference was passed to the forceClass object in the initUnmoved call now has its nodes moved such that all atomic positions lie on nodes.

Returns

void.

initPseudoData()

template<dftfe::uInt FEOrder, dftfe::uInt FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

void dftfe::forceClass< FEOrder, FEOrderElectro, memorySpace >::initPseudoData

(

)

initializes and precomputes pseudopotential related data structuers required for configurational force and stress computation.

This function is only activated for pseudopotential calculations and is currently called when initializing/reinitializing the dftClass object. This function initializes and precomputes the pseudopotential datastructures for local and non-local parts. Separate internal function calls are made for KB and ONCV projectors.

Returns

void.

initUnmoved()

template<dftfe::uInt FEOrder, dftfe::uInt FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

void 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 )

initializes data structures inside forceClass assuming unmoved triangulation.

initUnmoved is the first step of the initialization/reinitialization of force class when starting from a new unmoved triangulation. It creates the dofHandler with linear finite elements and three components corresponding to the three force components. It also creates the corresponding constraint matrices which is why an unmoved triangulation is necessary. Finally this function also initializes the gaussianMovePar data member.

Parameters

triangulation	reference to unmoved triangulation where the mesh nodes have not been manually moved.
isElectrostaticsMesh	boolean parameter specifying whether this triangulatio is to be used for for the electrostatics part of the configurational force.

Returns

void.

locateAtomCoreNodesForce()

template<dftfe::uInt FEOrder, dftfe::uInt FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

void dftfe::forceClass< FEOrder, FEOrderElectro, memorySpace >::locateAtomCoreNodesForce ( const dealii::DoFHandler< 3 > & dofHandlerForce, const dealii::IndexSet & locally_owned_dofsForce, std::map< std::pair< dftfe::uInt, dftfe::uInt >, dftfe::uInt > & atomsForceDofs )

private

get the value of Gaussian generator parameter (d_gaussianConstant). Gaussian generator: Gamma(r)= exp(-d_gaussianConstant*r^2).

Locates and stores the global dof indices of d_dofHandlerForce whose cooridinates match with the atomic positions.

Returns

void.

printAtomsForces()

template<dftfe::uInt FEOrder, dftfe::uInt FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

void dftfe::forceClass< FEOrder, FEOrderElectro, memorySpace >::printAtomsForces

(

)

prints the currently stored configurational forces on atoms and the Gaussian generator constant used to compute them.

Returns

void.

printStress()

template<dftfe::uInt FEOrder, dftfe::uInt FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

void dftfe::forceClass< FEOrder, FEOrderElectro, memorySpace >::printStress

(

)

prints the currently stored configurational stress tensor.

Returns

void.

stressEnlElementalContribution()

template<dftfe::uInt FEOrder, dftfe::uInt FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

void dftfe::forceClass< FEOrder, FEOrderElectro, memorySpace >::stressEnlElementalContribution ( dealii::Tensor< 2, 3, double > & stressContribution, const dealii::MatrixFree< 3, double > & matrixFreeData, const dftfe::uInt numQuadPoints, const std::vector< double > & jxwQuadsSubCells, const dftfe::uInt cell, const dftfe::uInt numNonLocalAtomsCurrentProcess, const std::shared_ptr< AtomicCenteredNonLocalOperator< dataTypes::number, memorySpace > > nonLocalOp, const std::vector< dftfe::uInt > & numberPseudoWaveFunctionsPerAtom, const std::map< dealii::CellId, dftfe::uInt > & cellIdToCellNumberMap, const std::vector< dataTypes::number > & zetalmDeltaVlProductDistImageAtoms, const std::vector< dataTypes::number > & projectorKetTimesPsiTimesVTimesPartOccContractionGradPsiQuadsFlattened, const bool isSpinPolarized )

private

Friends And Related Symbol Documentation

dftClass< FEOrder, FEOrderElectro, memorySpace >

template<dftfe::uInt FEOrder, dftfe::uInt FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

friend class dftClass< FEOrder, FEOrderElectro, memorySpace >

friend

Member Data Documentation

d_allowGaussianOverlapOnAtoms

template<dftfe::uInt FEOrder, dftfe::uInt FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

const bool dftfe::forceClass< FEOrder, FEOrderElectro, memorySpace >::d_allowGaussianOverlapOnAtoms = false

private

d_AtomIdBinIdLocalDofHandler

template<dftfe::uInt FEOrder, dftfe::uInt FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

std::map<dftfe::uInt, dftfe::uInt> dftfe::forceClass< FEOrder, FEOrderElectro, memorySpace >::d_AtomIdBinIdLocalDofHandler

private

Internal data: stores the map of atom Id (only in the local processor) to the vself bin Id.

d_AtomIdBinIdLocalDofHandlerElectro

template<dftfe::uInt FEOrder, dftfe::uInt FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

std::map<dftfe::uInt, dftfe::uInt> dftfe::forceClass< FEOrder, FEOrderElectro, memorySpace >::d_AtomIdBinIdLocalDofHandlerElectro

private

Internal data: stores the map of atom Id (only in the local processor) to the vself bin Id.

d_atomsForceDofs

template<dftfe::uInt FEOrder, dftfe::uInt FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

std::map<std::pair<dftfe::uInt, dftfe::uInt>, dftfe::uInt> dftfe::forceClass< FEOrder, FEOrderElectro, memorySpace >::d_atomsForceDofs

private

Internal data: map < <atomId,force component>, globaldof in d_dofHandlerForce>

d_atomsForceDofsElectro

template<dftfe::uInt FEOrder, dftfe::uInt FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

std::map<std::pair<dftfe::uInt, dftfe::uInt>, dftfe::uInt> dftfe::forceClass< FEOrder, FEOrderElectro, memorySpace >::d_atomsForceDofsElectro

private

Internal data: map < <atomId,force component>, globaldof in d_dofHandlerForceElectro>

d_cellFacesVselfBallSurfacesDofHandler

template<dftfe::uInt FEOrder, dftfe::uInt FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

std::vector<std::map<dealii::DoFHandler<3>::active_cell_iterator, std::vector<dftfe::uInt> > > dftfe::forceClass< FEOrder, FEOrderElectro, memorySpace >::d_cellFacesVselfBallSurfacesDofHandler

private

d_cellFacesVselfBallSurfacesDofHandlerElectro

template<dftfe::uInt FEOrder, dftfe::uInt FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

std::vector<std::map<dealii::DoFHandler<3>::active_cell_iterator, std::vector<dftfe::uInt> > > dftfe::forceClass< FEOrder, FEOrderElectro, memorySpace >::d_cellFacesVselfBallSurfacesDofHandlerElectro

private

d_cellFacesVselfBallSurfacesDofHandlerForce

template<dftfe::uInt FEOrder, dftfe::uInt FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

std::vector<std::map<dealii::DoFHandler<3>::active_cell_iterator, std::vector<dftfe::uInt> > > dftfe::forceClass< FEOrder, FEOrderElectro, memorySpace >::d_cellFacesVselfBallSurfacesDofHandlerForce

private

d_cellFacesVselfBallSurfacesDofHandlerForceElectro

template<dftfe::uInt FEOrder, dftfe::uInt FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

std::vector<std::map<dealii::DoFHandler<3>::active_cell_iterator, std::vector<dftfe::uInt> > > dftfe::forceClass< FEOrder, FEOrderElectro, memorySpace >::d_cellFacesVselfBallSurfacesDofHandlerForceElectro

private

d_cellIdToActiveCellIteratorMapDofHandlerRhoNodalElectro

template<dftfe::uInt FEOrder, dftfe::uInt FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

std::map<dealii::CellId, dealii::DoFHandler<3>::active_cell_iterator> dftfe::forceClass< FEOrder, FEOrderElectro, memorySpace >::d_cellIdToActiveCellIteratorMapDofHandlerRhoNodalElectro

private

d_cellsVselfBallsClosestAtomIdDofHandler

template<dftfe::uInt FEOrder, dftfe::uInt FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

std::vector<std::map<dealii::CellId, dftfe::uInt> > dftfe::forceClass< FEOrder, FEOrderElectro, memorySpace >::d_cellsVselfBallsClosestAtomIdDofHandler

private

Internal data: stores map of vself ball cell Id to the closest atom Id of that cell. Outer vector over vself bins.

d_cellsVselfBallsClosestAtomIdDofHandlerElectro

template<dftfe::uInt FEOrder, dftfe::uInt FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

std::vector<std::map<dealii::CellId, dftfe::uInt> > dftfe::forceClass< FEOrder, FEOrderElectro, memorySpace >::d_cellsVselfBallsClosestAtomIdDofHandlerElectro

private

Internal data: stores map of vself ball cell Id to the closest atom Id of that cell. Outer vector over vself bins.

d_cellsVselfBallsDofHandler

template<dftfe::uInt FEOrder, dftfe::uInt FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

std::vector<std::vector<dealii::DoFHandler<3>::active_cell_iterator> > dftfe::forceClass< FEOrder, FEOrderElectro, memorySpace >::d_cellsVselfBallsDofHandler

private

Internal data: stores cell iterators of all cells in dftPtr->d_dofHandler which are part of the vself ball. Outer vector is over vself bins.

d_cellsVselfBallsDofHandlerElectro

template<dftfe::uInt FEOrder, dftfe::uInt FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

std::vector<std::vector<dealii::DoFHandler<3>::active_cell_iterator> > dftfe::forceClass< FEOrder, FEOrderElectro, memorySpace >::d_cellsVselfBallsDofHandlerElectro

private

Internal data: stores cell iterators of all cells in dftPtr->d_dofHandler which are part of the vself ball. Outer vector is over vself bins.

d_cellsVselfBallsDofHandlerForce

template<dftfe::uInt FEOrder, dftfe::uInt FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

std::vector<std::vector<dealii::DoFHandler<3>::active_cell_iterator> > dftfe::forceClass< FEOrder, FEOrderElectro, memorySpace >::d_cellsVselfBallsDofHandlerForce

private

Internal data: stores cell iterators of all cells in d_dofHandlerForce which are part of the vself ball. Outer vector is over vself bins.

d_cellsVselfBallsDofHandlerForceElectro

template<dftfe::uInt FEOrder, dftfe::uInt FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

std::vector<std::vector<dealii::DoFHandler<3>::active_cell_iterator> > dftfe::forceClass< FEOrder, FEOrderElectro, memorySpace >::d_cellsVselfBallsDofHandlerForceElectro

private

Internal data: stores cell iterators of all cells in d_dofHandlerForce which are part of the vself ball. Outer vector is over vself bins.

d_configForceVectorLinFE

template<dftfe::uInt FEOrder, dftfe::uInt FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

distributedCPUVec<double> dftfe::forceClass< FEOrder, FEOrderElectro, memorySpace >::d_configForceVectorLinFE

private

Parallel distributed vector field which stores the configurational force for each fem node corresponding to linear shape function generator (see equations 52-53 in (https://link.aps.org/doi/10.1103/PhysRevB.97.165132)). This vector doesn't contain contribution from terms which have sums over k points.

d_configForceVectorLinFEElectro

template<dftfe::uInt FEOrder, dftfe::uInt FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

distributedCPUVec<double> dftfe::forceClass< FEOrder, FEOrderElectro, memorySpace >::d_configForceVectorLinFEElectro

private

Parallel distributed vector field which stores the configurational force for each fem node corresponding to linear shape function generator (see equations 52-53 in (https://link.aps.org/doi/10.1103/PhysRevB.97.165132)). This vector only containts contribution from the electrostatic part.

d_constraintsNoneForce

template<dftfe::uInt FEOrder, dftfe::uInt FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

dealii::AffineConstraints<double> dftfe::forceClass< FEOrder, FEOrderElectro, memorySpace >::d_constraintsNoneForce

private

Constraint matrix for hanging node and periodic constaints on d_dofHandlerForce.

d_constraintsNoneForceElectro

template<dftfe::uInt FEOrder, dftfe::uInt FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

dealii::AffineConstraints<double> dftfe::forceClass< FEOrder, FEOrderElectro, memorySpace >::d_constraintsNoneForceElectro

private

Constraint matrix for hanging node and periodic constaints on d_dofHandlerForceElectro.

d_dftParams

template<dftfe::uInt FEOrder, dftfe::uInt FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

const dftParameters& dftfe::forceClass< FEOrder, FEOrderElectro, memorySpace >::d_dftParams

private

d_dofHandlerForce

template<dftfe::uInt FEOrder, dftfe::uInt FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

dealii::DoFHandler<3> dftfe::forceClass< FEOrder, FEOrderElectro, memorySpace >::d_dofHandlerForce

private

d_dofHandlerForceElectro

template<dftfe::uInt FEOrder, dftfe::uInt FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

dealii::DoFHandler<3> dftfe::forceClass< FEOrder, FEOrderElectro, memorySpace >::d_dofHandlerForceElectro

private

d_forceAtomsFloating

template<dftfe::uInt FEOrder, dftfe::uInt FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

std::vector<double> dftfe::forceClass< FEOrder, FEOrderElectro, memorySpace >::d_forceAtomsFloating

private

d_forceDofHandlerIndex

template<dftfe::uInt FEOrder, dftfe::uInt FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

dftfe::uInt dftfe::forceClass< FEOrder, FEOrderElectro, memorySpace >::d_forceDofHandlerIndex

private

Index of the d_dofHandlerForce in the MatrixFree object stored in dftClass. This is required to correctly use FEEvaluation class.

d_forceDofHandlerIndexElectro

template<dftfe::uInt FEOrder, dftfe::uInt FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

dftfe::uInt dftfe::forceClass< FEOrder, FEOrderElectro, memorySpace >::d_forceDofHandlerIndexElectro

private

Index of the d_dofHandlerForceElectro in the MatrixFree object stored in dftClass. This is required to correctly use FEEvaluation class.

d_gaussianWeightsVecAtoms

template<dftfe::uInt FEOrder, dftfe::uInt FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

std::vector<distributedCPUVec<double> > dftfe::forceClass< FEOrder, FEOrderElectro, memorySpace >::d_gaussianWeightsVecAtoms

private

d_globalAtomsForces

template<dftfe::uInt FEOrder, dftfe::uInt FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

std::vector<double> dftfe::forceClass< FEOrder, FEOrderElectro, memorySpace >::d_globalAtomsForces

private

Storage for configurational force on all global atoms.

Gaussian generator constant. Gaussian generator: Gamma(r)= exp(-d_gaussianConstant*r^2) FIXME: Until the hanging nodes surface integral issue is fixed use a value >=4.0

d_locally_owned_dofsForce

template<dftfe::uInt FEOrder, dftfe::uInt FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

dealii::IndexSet dftfe::forceClass< FEOrder, FEOrderElectro, memorySpace >::d_locally_owned_dofsForce

private

dealii::IndexSet of locally owned dofs of in d_dofHandlerForce the current processor

d_locally_owned_dofsForceElectro

template<dftfe::uInt FEOrder, dftfe::uInt FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

dealii::IndexSet dftfe::forceClass< FEOrder, FEOrderElectro, memorySpace >::d_locally_owned_dofsForceElectro

private

dealii::IndexSet of locally owned dofs of in d_dofHandlerForceElectro the current processor

d_locally_relevant_dofsForce

template<dftfe::uInt FEOrder, dftfe::uInt FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

dealii::IndexSet dftfe::forceClass< FEOrder, FEOrderElectro, memorySpace >::d_locally_relevant_dofsForce

private

dealii::IndexSet of locally relevant dofs of in d_dofHandlerForce the current processor

d_locally_relevant_dofsForceElectro

template<dftfe::uInt FEOrder, dftfe::uInt FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

dealii::IndexSet dftfe::forceClass< FEOrder, FEOrderElectro, memorySpace >::d_locally_relevant_dofsForceElectro

private

dealii::IndexSet of locally relevant dofs of in d_dofHandlerForceElectro the current processor

d_mpiCommParent

template<dftfe::uInt FEOrder, dftfe::uInt FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

const MPI_Comm dftfe::forceClass< FEOrder, FEOrderElectro, memorySpace >::d_mpiCommParent

private

domain decomposition mpi_communicator

d_stress

template<dftfe::uInt FEOrder, dftfe::uInt FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

dealii::Tensor<2, 3, double> dftfe::forceClass< FEOrder, FEOrderElectro, memorySpace >::d_stress

private

Storage for configurational stress tensor.

d_stressKPoints

template<dftfe::uInt FEOrder, dftfe::uInt FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

dealii::Tensor<2, 3, double> dftfe::forceClass< FEOrder, FEOrderElectro, memorySpace >::d_stressKPoints

private

dftPtr

template<dftfe::uInt FEOrder, dftfe::uInt FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

dftClass<FEOrder, FEOrderElectro, memorySpace>* dftfe::forceClass< FEOrder, FEOrderElectro, memorySpace >::dftPtr

private

pointer to dft class

FEForce

template<dftfe::uInt FEOrder, dftfe::uInt FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

dealii::FESystem<3> dftfe::forceClass< FEOrder, FEOrderElectro, memorySpace >::FEForce

private

Finite element object for configurational force computation. Linear finite elements with three force field components are used.

mpi_communicator

template<dftfe::uInt FEOrder, dftfe::uInt FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

const MPI_Comm dftfe::forceClass< FEOrder, FEOrderElectro, memorySpace >::mpi_communicator

private

domain decomposition mpi_communicator

n_mpi_processes

template<dftfe::uInt FEOrder, dftfe::uInt FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

const dftfe::uInt dftfe::forceClass< FEOrder, FEOrderElectro, memorySpace >::n_mpi_processes

private

number of mpi processes in the current pool

pcout

template<dftfe::uInt FEOrder, dftfe::uInt FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

dealii::ConditionalOStream dftfe::forceClass< FEOrder, FEOrderElectro, memorySpace >::pcout

private

conditional stream object to enable printing only on root processor across all pools

this_mpi_process

template<dftfe::uInt FEOrder, dftfe::uInt FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

const dftfe::uInt dftfe::forceClass< FEOrder, FEOrderElectro, memorySpace >::this_mpi_process

private

current mpi process id in the current pool

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The documentation for this class was generated from the following file:

• workspace/include/force.h