This class is the primary interface location of all other parts of the DFT-FE code for all steps involved in obtaining the Kohn-Sham DFT ground-state solution. More...

#include <dft.h>

Inheritance diagram for dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >:

Public Member Functions
	dftClass (const MPI_Comm &mpiCommParent, const MPI_Comm &mpi_comm_domain, const MPI_Comm &interpoolcomm, const MPI_Comm &interBandGroupComm, const std::string &scratchFolderName, dftParameters &dftParams)
	dftClass constructor

	~dftClass ()
	dftClass destructor

void	set ()
	atomic system pre-processing steps.

void	init ()
	Does KSDFT problem pre-processing steps including mesh generation calls.

void	initNoRemesh (const bool updateImagesAndKPointsAndVselfBins=true, const bool checkSmearedChargeWidthsForOverlap=true, const bool useSingleAtomSolutionOverride=false, const bool isMeshDeformed=false)
	Does KSDFT problem pre-processing steps but without remeshing.

void	run ()
	FIXME: legacy call, move to main.cc.

void	runFunctionalTest ()

void	writeMesh ()
	Writes inital density and mesh to file.

void	solveNoSCF ()
	compute approximation to ground-state without solving the SCF iteration

std::tuple< bool, double >	solve (const bool computeForces=true, const bool computestress=true, const bool restartGroundStateCalcFromChk=false)
	Kohn-Sham ground-state solve using SCF iteration.

void	computeStress ()

void	trivialSolveForStress ()

void	computeOutputDensityDirectionalDerivative (const distributedCPUVec< double > &v, const distributedCPUVec< double > &vSpin0, const distributedCPUVec< double > &vSpin1, distributedCPUVec< double > &fv, distributedCPUVec< double > &fvSpin0, distributedCPUVec< double > &fvSpin1)

double	computeResidualQuadData (const dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > &outValues, const dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > &inValues, dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > &residualValues, const dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > &JxW, const bool computeNorm)
	Copies the residual residualValues=outValues-inValues.

double	computeResidualNodalData (const distributedCPUVec< double > &outValues, const distributedCPUVec< double > &inValues, distributedCPUVec< double > &residualValues)

void	computeRhoNodalMassVector (dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > &massVec)
	Computes the diagonal mass matrix for rho nodal grid, used for nodal mixing.

void	initializeKohnShamDFTOperator (const bool initializeCublas=true)

void	reInitializeKohnShamDFTOperator ()

void	finalizeKohnShamDFTOperator ()

double	getInternalEnergy () const

double	getEntropicEnergy () const

double	getFreeEnergy () const

const distributedCPUVec< double > &	getRhoNodalOut () const

const distributedCPUVec< double > &	getRhoNodalSplitOut () const

double	getTotalChargeforRhoSplit ()

void	resetRhoNodalIn (distributedCPUVec< double > &OutDensity)

virtual void	resetRhoNodalSplitIn (distributedCPUVec< double > &OutDensity)

void	readkPointData ()

const std::vector< dealii::types::global_dof_index > &	getLocalDofIndicesReal () const
	Get local dofs global indices real.

const std::vector< dealii::types::global_dof_index > &	getLocalDofIndicesImag () const
	Get local dofs global indices imag.

const std::vector< dealii::types::global_dof_index > &	getLocalProcDofIndicesReal () const
	Get local dofs local proc indices real.

const std::vector< dealii::types::global_dof_index > &	getLocalProcDofIndicesImag () const
	Get local dofs local proc indices imag.

const dealii::MatrixFree< 3, double > &	getMatrixFreeData () const
	Get matrix free data object.

void	updateAtomPositionsAndMoveMesh (const std::vector< dealii::Tensor< 1, 3, double > > &globalAtomsDisplacements, const double maxJacobianRatioFactor=1.25, const bool useSingleAtomSolutionsOverride=false)
	Updates atom positions, remeshes/moves mesh and calls appropriate reinits.

void	writeDomainAndAtomCoordinates ()
	writes the current domain bounding vectors and atom coordinates to files, which are required for geometry relaxation restart

void	writeDomainAndAtomCoordinates (const std::string Path) const
	writes the current domain bounding vectors and atom coordinates to files for structural optimization and dynamics restarts. The coordinates are stored as: 1. fractional for semi-periodic/periodic 2. Cartesian for non-periodic.

void	writeStructureEnergyForcesDataPostProcess (const std::string Path) const
	writes atomistics data for subsequent post-processing. Related to WRITE STRUCTURE ENERGY FORCES DATA POST PROCESS input parameter.

virtual void	writeGSElectronDensity (const std::string Path) const
	writes quadrature grid information and associated spin-up and spin-down electron-density for post-processing

const std::vector< std::vector< double > > &	getAtomLocationsCart () const
	Gets the current atom Locations in cartesian form (origin at center of domain) from dftClass.

const std::vector< double > &	getNearestAtomDistance () const
	Gets the nearest atom distance for each atom.

const std::vector< std::vector< double > > &	getImageAtomLocationsCart () const
	Gets the current image atom Locations in cartesian form (origin at center of domain) from dftClass.

const std::vector< int > &	getImageAtomIDs () const
	Gets the current image atom ids from dftClass.

const std::vector< std::vector< double > > &	getAtomLocationsFrac () const
	Gets the current atom Locations in fractional form from dftClass (only applicable for periodic and semi-periodic BCs)

const std::vector< std::vector< double > > &	getCell () const
	Gets the current cell lattice vectors.

double	getCellVolume () const
	Gets the current cell volume.

const std::set< unsigned int > &	getAtomTypes () const
	Gets the current atom types from dftClass.

const std::vector< double > &	getForceonAtoms () const
	Gets the current atomic forces from dftClass.

const dealii::Tensor< 2, 3, double > &	getCellStress () const
	Gets the current cell stress from dftClass.

dftParameters &	getParametersObject () const
	Get reference to dftParameters object.

const dftfe::utils::MemoryStorage< dataTypes::number, memorySpace > &	getEigenVectors () const
	Get reference the memorySpace templated eigen vectors.

const dftfe::utils::MemoryStorage< dataTypes::number, dftfe::utils::MemorySpace::HOST > &	getEigenVectorsHost () const
	Get reference the host eigen vectors.

const std::vector< std::vector< double > > &	getEigenValues () const
	Get reference to the eigen values.

double	getFermiEnergy () const
	Get the value of fermi energy.

double	getNumElectrons () const
	Get the number of electrons.

void	setNumElectrons (unsigned int inputNumElectrons)

elpaScalaManager *	getElpaScalaManager () const

chebyshevOrthogonalizedSubspaceIterationSolver *	getSubspaceIterationSolverHost ()
	Get the Ptr to Chebyshev solver in host.

void	kohnShamEigenSpaceCompute (const unsigned int s, const unsigned int kPointIndex, KohnShamHamiltonianOperator< dftfe::utils::MemorySpace::HOST > &kohnShamDFTEigenOperator, elpaScalaManager &elpaScala, chebyshevOrthogonalizedSubspaceIterationSolver &subspaceIterationSolver, std::vector< double > &residualNormWaveFunctions, const bool computeResidual, const bool useMixedPrec=false, const bool isFirstScf=false)
	Function that computes the Eigen space for the Kohn Sham operator.

void	compute_fermienergy (const std::vector< std::vector< double > > &eigenValuesInput, const double numElectronsInput)
	Computes Fermi-energy obtained by imposing constraint on the number of electrons.

void	compute_fermienergy_purestate (const std::vector< std::vector< double > > &eigenValuesInput, const double numElectronsInput)
	find HOMO eigenvalue for pure state

double	computeAndPrintKE (dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > &kineticEnergyDensityValues)
	Computes the kinetic energy.

KohnShamHamiltonianOperator< memorySpace > *	getOperatorClass ()
	get the Ptr to the operator class ( Kohn Sham Operator)

unsigned int	getDensityDofHandlerIndex ()
	get the index of the DoF Handler corresponding to

unsigned int	getDensityQuadratureId ()

const std::vector< double > &	getKPointWeights () const

unsigned int	getNumEigenValues () const

triangulationManager *	getTriangulationManager ()

const dealii::MatrixFree< 3, double > &	getMatrixFreeDataElectro () const

dealii::AffineConstraints< double > *	getDensityConstraint ()

unsigned int	getElectroDofHandlerIndex () const

unsigned int	getElectroQuadratureRhsId () const

unsigned int	getElectroQuadratureAxId () const

std::shared_ptr< dftfe::basis::FEBasisOperations< dataTypes::number, double, dftfe::utils::MemorySpace::HOST > >	getBasisOperationsHost ()

std::shared_ptr< dftfe::basis::FEBasisOperations< dataTypes::number, double, memorySpace > >	getBasisOperationsMemSpace ()

std::shared_ptr< dftfe::basis::FEBasisOperations< double, double, dftfe::utils::MemorySpace::HOST > >	getBasisOperationsElectroHost ()

std::shared_ptr< dftfe::basis::FEBasisOperations< double, double, memorySpace > >	getBasisOperationsElectroMemSpace ()

std::shared_ptr< dftfe::linearAlgebra::BLASWrapper< memorySpace > >	getBLASWrapperMemSpace ()

std::shared_ptr< dftfe::linearAlgebra::BLASWrapper< dftfe::utils::MemorySpace::HOST > >	getBLASWrapperHost ()

std::vector< dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > > &	getDensityInValues ()

std::vector< dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > > &	getDensityOutValues ()

void	l2ProjectionQuadToNodal (const std::shared_ptr< dftfe::basis::FEBasisOperations< double, double, dftfe::utils::MemorySpace::HOST > > &basisOperationsPtr, const dealii::AffineConstraints< double > &constraintMatrix, const unsigned int dofHandlerId, const unsigned int quadratureId, const dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > &quadratureValueData, distributedCPUVec< double > &nodalField)
	l2 projection

void	interpolateElectroNodalDataToQuadratureDataGeneral (const std::shared_ptr< dftfe::basis::FEBasisOperations< double, double, dftfe::utils::MemorySpace::HOST > > &basisOperationsPtr, const unsigned int dofHandlerId, const unsigned int quadratureId, const distributedCPUVec< double > &nodalField, dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > &quadratureValueData, dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > &quadratureGradValueData, const bool isEvaluateGradData=false)
	interpolate nodal data to quadrature data using FEEvaluation

std::map< dealii::types::global_dof_index, double > &	getAtomNodeToChargeMap ()
	map of atom node number and atomic weight

std::map< dealii::CellId, std::vector< double > > &	getBQuadValuesAllAtoms ()
	non-intersecting smeared charges of all atoms at quad points

unsigned int	getSmearedChargeQuadratureIdElectro ()

const dealii::AffineConstraints< double > *	getConstraintsVectorElectro ()

const std::vector< std::vector< double > > &	getLocalVselfs () const

const MPI_Comm &	getMPIDomain () const override

const MPI_Comm &	getMPIParent () const override

const MPI_Comm &	getMPIInterPool () const override

const MPI_Comm &	getMPIInterBand () const override

const std::map< dealii::CellId, std::vector< unsigned int > > &	getbCellNonTrivialAtomIds () const

void	updatePRefinedConstraints ()

void	computeMultipoleMoments (const std::shared_ptr< dftfe::basis::FEBasisOperations< double, double, dftfe::utils::MemorySpace::HOST > > &basisOperationsPtr, const unsigned int densityQuadratureId, const dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > &rhoQuadValues, const std::map< dealii::CellId, std::vector< double > > *bQuadValues)

const expConfiningPotential &	getConfiningPotential () const

std::shared_ptr< hubbard< dataTypes::number, memorySpace > >	getHubbardClassPtr ()
	Returns the shared ptr to hubbard class.

bool	isHubbardCorrectionsUsed ()
	Function to check if hubbard corrections is being used.

void	outputWfc (const std::string outputFileName="wfcOutput")
	write wavefunction solution fields

const std::map< dealii::CellId, std::vector< double > > &	getPseudoVLoc () const
	return the pseudo potential field

Public Member Functions inherited from dftfe::dftBase
virtual	~dftBase ()
	This is required to correctly delete the derived class object through the base class ptr.

Public Attributes
unsigned int	d_numEigenValues
	Number of Kohn-Sham eigen values to be computed.

unsigned int	d_highestStateForResidualComputation

unsigned int	d_nonAtomicWaveFunctions
	Number of random wavefunctions.

Private Member Functions
void	initImageChargesUpdateKPoints (bool flag=true)
	generate image charges and update k point cartesian coordinates based on current lattice vectors

void	initHubbardOperator ()
	Checks if the Exc functional requires Hubbard correction and sets up the Hubbard class if required.

void	determineAtomsOfInterstPseudopotential (const std::vector< std::vector< double > > &atomCoordinates)

void	projectPreviousGroundStateRho ()
	project ground state electron density from previous mesh into the new mesh to be used as initial guess for the new ground state solve

void	saveTriaInfoAndRhoNodalData ()
	save triangulation information and rho quadrature data to checkpoint file for restarts

void	loadTriaInfoAndRhoNodalData ()
	load triangulation information rho quadrature data from checkpoint file for restarted run

void	generateMPGrid ()

void	writeMesh (std::string meshFileName)

void	generateImageCharges (const double pspCutOff, std::vector< int > &imageIds, std::vector< double > &imageCharges, std::vector< std::vector< double > > &imagePositions)
	creates datastructures related to periodic image charges

void	createMasterChargeIdToImageIdMaps (const double pspCutOff, const std::vector< int > &imageIds, const std::vector< std::vector< double > > &imagePositions, std::vector< std::vector< int > > &globalChargeIdToImageIdMap)

void	determineOrbitalFilling ()

void	aposterioriMeshGenerate ()

dataTypes::number	computeTraceXtHX (unsigned int numberWaveFunctionsEstimate)

double	computeTraceXtKX (unsigned int numberWaveFunctionsEstimate)

void	moveMeshToAtoms (dealii::Triangulation< 3, 3 > &triangulationMove, dealii::Triangulation< 3, 3 > &triangulationSerial, bool reuseFlag=false, bool moveSubdivided=false)
	moves the triangulation vertices using Gaussians such that the all atoms are on triangulation vertices

void	calculateSmearedChargeWidths ()
	a

void	calculateNearestAtomDistances ()
	a

void	initUnmovedTriangulation (dealii::parallel::distributed::Triangulation< 3 > &triangulation)

void	initBoundaryConditions (const bool recomputeBasisData=true, const bool meshOnlyDeformed=false, const bool vselfPerturbationUpdateForStress=false)

void	initElectronicFields ()

void	initPseudoPotentialAll (const bool updateNonlocalSparsity=true)

void	createpRefinedDofHandler (dealii::parallel::distributed::Triangulation< 3 > &triangulation)

void	initpRefinedObjects (const bool recomputeBasisData, const bool meshOnlyDeformed, const bool vselfPerturbationUpdateForStress=false)

void	applyMultipoleDirichletBC (const dealii::DoFHandler< 3 > &_dofHandler, const dealii::AffineConstraints< double > &onlyHangingNodeConstraints, dealii::AffineConstraints< double > &constraintMatrix)
	Sets inhomegeneous dirichlet boundary conditions upto quadrupole for total potential constraints on non-periodic boundary (boundary id==0).

void	interpolateDensityNodalDataToQuadratureDataGeneral (const std::shared_ptr< dftfe::basis::FEBasisOperations< double, double, dftfe::utils::MemorySpace::HOST > > &basisOperationsPtr, const unsigned int dofHandlerId, const unsigned int quadratureId, const distributedCPUVec< double > &nodalField, dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > &quadratureValueData, dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > &quadratureGradValueData, dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > &quadratureHessianValueData, const bool isEvaluateGradData=false, const bool isEvaluateHessianData=false)
	interpolate rho nodal data to quadrature data using FEEvaluation

void	interpolateDensityNodalDataToQuadratureDataLpsp (const std::shared_ptr< dftfe::basis::FEBasisOperations< double, double, dftfe::utils::MemorySpace::HOST > > &basisOperationsPtr, const unsigned int dofHandlerId, const unsigned int quadratureId, const distributedCPUVec< double > &nodalField, dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > &quadratureValueData, dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > &quadratureGradValueData, const bool isEvaluateGradData)
	interpolate rho nodal data to quadrature data using FEEvaluation

void	addAtomicRhoQuadValuesGradients (dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > &quadratureValueData, dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > &quadratureGradValueData, const bool isConsiderGradData=false)
	add atomic densities at quadrature points

void	locateAtomCoreNodes (const dealii::DoFHandler< 3 > &_dofHandler, std::map< dealii::types::global_dof_index, double > &atomNodeIdToChargeValueMap)
	Finds the global dof ids of the nodes containing atoms.

void	locatePeriodicPinnedNodes (const dealii::DoFHandler< 3 > &_dofHandler, const dealii::AffineConstraints< double > &constraintMatrixBase, dealii::AffineConstraints< double > &constraintMatrix)
	Sets homogeneous dirichlet boundary conditions on a node farthest from all atoms (pinned node). This is only done in case of periodic boundary conditions to get an unique solution to the total electrostatic potential problem.

void	initAtomicRho ()

void	initRho ()

void	initCoreRho ()

void	computeRhoInitialGuessFromPSI (std::vector< std::vector< distributedCPUVec< double > > > eigenVectors)

void	clearRhoData ()

void	computeRhoNodalFromPSI ()
	computes density nodal data from wavefunctions

void	computeRhoNodalFirstOrderResponseFromPSIAndPSIPrime (distributedCPUVec< double > &fv, distributedCPUVec< double > &fvSpin0, distributedCPUVec< double > &fvSpin1)

void	noRemeshRhoDataInit ()

void	readPSI ()

void	readPSIRadialValues ()

void	loadPSIFiles (unsigned int Z, unsigned int n, unsigned int l, unsigned int &flag)

void	initLocalPseudoPotential (const dealii::DoFHandler< 3 > &_dofHandler, const unsigned int lpspQuadratureId, const dealii::MatrixFree< 3, double > &_matrix_free_data, const unsigned int _phiExtDofHandlerIndex, const dealii::AffineConstraints< double > &phiExtConstraintMatrix, const std::map< dealii::types::global_dof_index, dealii::Point< 3 > > &supportPoints, const vselfBinsManager< FEOrder, FEOrderElectro > &vselfBinManager, distributedCPUVec< double > &phiExt, std::map< dealii::CellId, std::vector< double > > &_pseudoValues, std::map< unsigned int, std::map< dealii::CellId, std::vector< double > > > &_pseudoValuesAtoms)

void	applyHomogeneousDirichletBC (const dealii::DoFHandler< 3 > &_dofHandler, const dealii::AffineConstraints< double > &onlyHangingNodeConstraints, dealii::AffineConstraints< double > &constraintMatrix)
	Sets homegeneous dirichlet boundary conditions for total potential constraints on non-periodic boundary (boundary id==0).

double	totalCharge (const dealii::DoFHandler< 3 > &dofHandlerOfField, const distributedCPUVec< double > &rhoNodalField)
	Computes total charge by integrating the electron-density.

double	totalCharge (const dealii::DoFHandler< 3 > &dofHandlerOfField, const std::map< dealii::CellId, std::vector< double > > *rhoQuadValues)

double	totalCharge (const dealii::DoFHandler< 3 > &dofHandlerOfField, const dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > &rhoQuadValues)

double	totalCharge (const dealii::MatrixFree< 3, double > &matrixFreeDataObject, const distributedCPUVec< double > &rhoNodalField)

double	rhofieldl2Norm (const dealii::MatrixFree< 3, double > &matrixFreeDataObject, const distributedCPUVec< double > &rhoNodalField, const unsigned int dofHandlerId, const unsigned int quadratureId)

double	rhofieldInnerProduct (const dealii::MatrixFree< 3, double > &matrixFreeDataObject, const distributedCPUVec< double > &rhoNodalField1, const distributedCPUVec< double > &rhoNodalField2, const unsigned int dofHandlerId, const unsigned int quadratureId)

double	fieldGradl2Norm (const dealii::MatrixFree< 3, double > &matrixFreeDataObject, const distributedCPUVec< double > &field)

void	l2ProjectionQuadDensityMinusAtomicDensity (const std::shared_ptr< dftfe::basis::FEBasisOperations< double, double, dftfe::utils::MemorySpace::HOST > > &basisOperationsPtr, const dealii::AffineConstraints< double > &constraintMatrix, const unsigned int dofHandlerId, const unsigned int quadratureId, const dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > &quadratureValueData, distributedCPUVec< double > &nodalField)
	l2 projection

void	totalMagnetization (const dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > &magQuadValues)
	Computes net magnetization from the difference of local spin densities.

void	normalizeRhoInQuadValues ()
	normalize the input electron density

void	normalizeRhoMagInInitialGuessQuadValues ()
	normalize input mag electron density to total magnetization for use in constraint magnetization case (only for initial guess)

void	normalizeRhoOutQuadValues ()
	normalize the output total electron density in each scf

void	normalizeAtomicRhoQuadValues ()
	normalize the electron density

void	compute_rhoOut (const bool isGroundState=false)
	Computes output electron-density from wavefunctions.

void	applyKerkerPreconditionerToTotalDensityResidual (kerkerSolverProblem< C_rhoNodalPolyOrder< FEOrder, FEOrderElectro >()> &kerkerPreconditionedResidualSolverProblem, dealiiLinearSolver &CGSolver, const distributedCPUVec< double > &residualRho, distributedCPUVec< double > &preCondTotalDensityResidualVector)
	Mixing schemes for mixing electron-density.

double	lowrankApproxScfDielectricMatrixInv (const unsigned int scfIter)

double	lowrankApproxScfDielectricMatrixInvSpinPolarized (const unsigned int scfIter)

void	compute_fermienergy_constraintMagnetization (const std::vector< std::vector< double > > &eigenValuesInput)
	Computes Fermi-energy obtained by imposing separate constraints on the number of spin-up and spin-down electrons.

void	compute_fermienergy_constraintMagnetization_purestate (const std::vector< std::vector< double > > &eigenValuesInput)
	Find spin-up and spin-down channel HOMO eigenvalues.

void	compute_tdos (const std::vector< std::vector< double > > &eigenValuesInput, const std::string &fileName)
	compute density of states and local density of states

void	compute_ldos (const std::vector< std::vector< double > > &eigenValuesInput, const std::string &fileName)

void	compute_localizationLength (const std::string &locLengthFileName)
	compute localization length

void	outputDensity ()
	write electron density solution fields

void	writeBands ()
	write the KS eigen values for given BZ sampling/path

double	computeVolume (const dealii::DoFHandler< 3 > &_dofHandler)
	Computes the volume of the domain.

void	deformDomain (const dealii::Tensor< 2, 3, double > &deformationGradient, const bool vselfPerturbationUpdateForStress=false, const bool useSingleAtomSolutionsOverride=false, const bool print=true)
	Deforms the domain by the given deformation gradient and reinitializes the dftClass datastructures.

void	applyPeriodicBCHigherOrderNodes ()
	Computes inner Product and Y = alpha*X + Y for complex vectors used during periodic boundary conditions.

void	updateAuxDensityXCMatrix (const std::vector< dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > > &densityQuadValues, const std::vector< dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > > &gradDensityQuadValues, const std::map< dealii::CellId, std::vector< double > > &rhoCore, const std::map< dealii::CellId, std::vector< double > > &gradRhoCore, const dftfe::utils::MemoryStorage< dataTypes::number, memorySpace > &eigenVectorsFlattenedMemSpace, const std::vector< std::vector< double > > &eigenValues, const double fermiEnergy_, const double fermiEnergyUp_, const double fermiEnergyDown_, std::shared_ptr< AuxDensityMatrix< memorySpace > > auxDensityMatrixXCPtr)

void	computeVselfFieldGateauxDerFD ()

void	recomputeKPointCoordinates ()

void	nscf (KohnShamHamiltonianOperator< memorySpace > &kohnShamDFTEigenOperator, chebyshevOrthogonalizedSubspaceIterationSolver &subspaceIterationSolver)

void	initnscf (KohnShamHamiltonianOperator< memorySpace > &kohnShamDFTEigenOperator, poissonSolverProblem< FEOrder, FEOrderElectro > &phiTotalSolverProblem, dealiiLinearSolver &CGSolver)

double	computeMaximumHighestOccupiedStateResidualNorm (const std::vector< std::vector< double > > &residualNormWaveFunctionsAllkPoints, const std::vector< std::vector< double > > &eigenValuesAllkPoints, const double _fermiEnergy)
	compute the maximum of the residual norm of the highest occupied state among all k points

double	computeMaximumHighestOccupiedStateResidualNorm (const std::vector< std::vector< double > > &residualNormWaveFunctionsAllkPoints, const std::vector< std::vector< double > > &eigenValuesAllkPoints, const unsigned int highestState)
	compute the maximum of the residual norm of the highest state of interest among all k points

void	kohnShamEigenSpaceFirstOrderDensityMatResponse (const unsigned int s, const unsigned int kPointIndex, KohnShamHamiltonianOperator< dftfe::utils::MemorySpace::HOST > &kohnShamDFTEigenOperator, elpaScalaManager &elpaScala)

void	kohnShamEigenSpaceComputeNSCF (const unsigned int spinType, const unsigned int kPointIndex, KohnShamHamiltonianOperator< dftfe::utils::MemorySpace::HOST > &kohnShamDFTEigenOperator, chebyshevOrthogonalizedSubspaceIterationSolver &subspaceIterationSolver, std::vector< double > &residualNormWaveFunctions, unsigned int ipass)

Private Attributes
double	d_atomicRhoScalingFac

std::shared_ptr< excManager< memorySpace > >	d_excManagerPtr

dispersionCorrection	d_dispersionCorr

unsigned int	numLevels

double	numElectrons

double	numElectronsUp

double	numElectronsDown

std::set< unsigned int >	atomTypes

std::map< unsigned int, unsigned int >	d_atomTypeAtributes

std::vector< std::vector< double > >	atomLocations
	FIXME: remove atom type atributes from atomLocations.

std::vector< std::vector< double > >	atomLocationsFractional

std::vector< std::vector< double > >	d_reciprocalLatticeVectors

std::vector< std::vector< double > >	d_domainBoundingVectors

std::vector< std::vector< double > >	d_meshSizes

std::vector< std::vector< double > >	d_atomLocationsInterestPseudopotential

std::map< unsigned int, unsigned int >	d_atomIdPseudopotentialInterestToGlobalId

std::vector< std::vector< double > >	d_atomLocationsAutoMesh

std::vector< std::vector< double > >	d_imagePositionsAutoMesh

std::vector< dealii::Tensor< 1, 3, double > >	d_atomsDisplacementsGaussianRead
	Gaussian displacements of atoms read from file.

std::vector< double >	d_netFloatingDispSinceLastBinsUpdate

std::vector< double >	d_netFloatingDispSinceLastCheckForSmearedChargeOverlaps

bool	d_isAtomsGaussianDisplacementsReadFromFile = false

std::vector< double >	d_gaussianConstantsForce

std::vector< double >	d_gaussianConstantsAutoMesh

std::vector< double >	d_generatorFlatTopWidths
	composite generator flat top widths for all domain atoms

std::vector< double >	d_flatTopWidthsAutoMeshMove

std::vector< double >	d_smearedChargeWidths
	smeared charge widths for all domain atoms

std::vector< double >	d_smearedChargeScaling
	smeared charge normalization scaling for all domain atoms

std::vector< unsigned int >	d_nearestAtomIds
	nearest atom ids for all domain atoms

std::vector< double >	d_nearestAtomDistances
	nearest atom distances for all domain atoms

double	d_minDist

std::vector< int >	d_imageIds

std::vector< double >	d_imageCharges

std::vector< std::vector< double > >	d_imagePositions

std::vector< std::vector< int > >	d_globalChargeIdToImageIdMap
	globalChargeId to ImageChargeId Map

std::vector< int >	d_imageIdsTrunc

std::vector< double >	d_imageChargesTrunc

std::vector< std::vector< double > >	d_imagePositionsTrunc

std::vector< std::vector< int > >	d_globalChargeIdToImageIdMapTrunc
	globalChargeId to ImageChargeId Map generated with a truncated pspCutOff

double	d_pspCutOff = 15.0
	distance from the domain till which periodic images will be considered

const double	d_pspCutOffTrunc = 15.0
	distance from the domain till which periodic images will be considered

double	d_nlPSPCutOff = 8.0

std::map< dealii::CellId, std::vector< double > >	d_bQuadValuesAllAtoms
	non-intersecting smeared charges of all atoms at quad points

std::map< dealii::CellId, std::vector< double > >	d_gradbQuadValuesAllAtoms
	non-intersecting smeared charge gradients of all atoms at quad points

std::map< dealii::CellId, std::vector< int > >	d_bQuadAtomIdsAllAtoms
	non-intersecting smeared charges atom ids of all atoms at quad points

std::map< dealii::CellId, std::vector< int > >	d_bQuadAtomIdsAllAtomsImages

std::map< dealii::CellId, std::vector< unsigned int > >	d_bCellNonTrivialAtomIds

std::vector< std::map< dealii::CellId, std::vector< unsigned int > > >	d_bCellNonTrivialAtomIdsBins

std::map< dealii::CellId, std::vector< unsigned int > >	d_bCellNonTrivialAtomImageIds

std::vector< std::map< dealii::CellId, std::vector< unsigned int > > >	d_bCellNonTrivialAtomImageIdsBins

const double	d_smearedChargeWidthMin = 0.4
	minimum smeared charge width

std::vector< orbital >	waveFunctionsVector

std::map< unsigned int, std::map< unsigned int, std::map< unsigned int, alglib::spline1dinterpolant > > >	radValues

std::map< unsigned int, std::map< unsigned int, std::map< unsigned int, double > > >	outerValues

triangulationManager	d_mesh

double	d_autoMeshMaxJacobianRatio

unsigned int	d_autoMesh

meshMovementAffineTransform	d_affineTransformMesh
	affine transformation object

meshMovementGaussianClass	d_gaussianMovePar
	meshMovementGaussianClass object

std::vector< dealii::Tensor< 1, 3, double > >	d_gaussianMovementAtomsNetDisplacements

std::vector< dealii::Point< 3 > >	d_controlPointLocationsCurrentMove

double	d_domainVolume
	volume of the domain

double	d_wfcInitTruncation = 5.0
	init wfc trunctation radius

dealii::FESystem< 3 >	FE

dealii::FESystem< 3 >	FEEigen

dealii::DoFHandler< 3 >	dofHandler

dealii::DoFHandler< 3 >	dofHandlerEigen

dealii::DoFHandler< 3 >	d_dofHandlerPRefined

dealii::DoFHandler< 3 >	d_dofHandlerRhoNodal

unsigned int	d_eigenDofHandlerIndex

unsigned int	d_phiExtDofHandlerIndexElectro

unsigned int	d_forceDofHandlerIndex

unsigned int	d_densityDofHandlerIndex

unsigned int	d_densityDofHandlerIndexElectro

unsigned int	d_nonPeriodicDensityDofHandlerIndexElectro

unsigned int	d_baseDofHandlerIndexElectro

unsigned int	d_forceDofHandlerIndexElectro

unsigned int	d_smearedChargeQuadratureIdElectro

unsigned int	d_nlpspQuadratureId

unsigned int	d_lpspQuadratureId

unsigned int	d_feOrderPlusOneQuadratureId

unsigned int	d_lpspQuadratureIdElectro

unsigned int	d_gllQuadratureId

unsigned int	d_phiTotDofHandlerIndexElectro

unsigned int	d_phiPrimeDofHandlerIndexElectro

unsigned int	d_phiTotAXQuadratureIdElectro

unsigned int	d_helmholtzDofHandlerIndexElectro

unsigned int	d_binsStartDofHandlerIndexElectro

unsigned int	d_densityQuadratureId

unsigned int	d_densityQuadratureIdElectro

unsigned int	d_sparsityPatternQuadratureId

unsigned int	d_nOMPThreads

dealii::MatrixFree< 3, double >	matrix_free_data

dealii::MatrixFree< 3, double >	d_matrixFreeDataPRefined

std::shared_ptr< dftfe::basis::FEBasisOperations< dataTypes::number, double, dftfe::utils::MemorySpace::HOST > >	d_basisOperationsPtrHost

std::shared_ptr< dftfe::basis::FEBasisOperations< double, double, dftfe::utils::MemorySpace::HOST > >	d_basisOperationsPtrElectroHost

std::shared_ptr< dftfe::linearAlgebra::BLASWrapper< dftfe::utils::MemorySpace::HOST > >	d_BLASWrapperPtrHost

std::shared_ptr< dftfe::oncvClass< dataTypes::number, memorySpace > >	d_oncvClassPtr

std::shared_ptr< dftfe::atomCenteredOrbitalsPostProcessing< dataTypes::number, memorySpace > >	d_atomCenteredOrbitalsPostProcessingPtr

std::shared_ptr< dftfe::linearAlgebra::BLASWrapper< dftfe::utils::MemorySpace::HOST > >	d_BLASWrapperPtr

std::map< dealii::types::global_dof_index, dealii::Point< 3 > >	d_supportPoints

std::map< dealii::types::global_dof_index, dealii::Point< 3 > >	d_supportPointsPRefined

std::map< dealii::types::global_dof_index, dealii::Point< 3 > >	d_supportPointsEigen

std::vector< const dealii::AffineConstraints< double > * >	d_constraintsVector

std::vector< const dealii::AffineConstraints< double > * >	d_constraintsVectorElectro

const MPI_Comm	mpi_communicator

const MPI_Comm	d_mpiCommParent

const MPI_Comm	interpoolcomm

const MPI_Comm	interBandGroupComm

const unsigned int	n_mpi_processes

const unsigned int	this_mpi_process

dealii::IndexSet	locally_owned_dofs

dealii::IndexSet	locally_owned_dofsEigen

dealii::IndexSet	locally_relevant_dofs

dealii::IndexSet	locally_relevant_dofsEigen

dealii::IndexSet	d_locallyRelevantDofsPRefined

dealii::IndexSet	d_locallyRelevantDofsRhoNodal

std::vector< dealii::types::global_dof_index >	local_dof_indicesReal

std::vector< dealii::types::global_dof_index >	local_dof_indicesImag

std::vector< dealii::types::global_dof_index >	localProc_dof_indicesReal

std::vector< dealii::types::global_dof_index >	localProc_dof_indicesImag

std::vector< bool >	selectedDofsHanging

forceClass< FEOrder, FEOrderElectro, memorySpace > *	forcePtr

symmetryClass< FEOrder, FEOrderElectro, memorySpace > *	symmetryPtr

elpaScalaManager *	d_elpaScala

poissonSolverProblem< FEOrder, FEOrderElectro >	d_phiTotalSolverProblem

poissonSolverProblem< FEOrder, FEOrderElectro >	d_phiPrimeSolverProblem

bool	d_kohnShamDFTOperatorsInitialized

KohnShamHamiltonianOperator< memorySpace > *	d_kohnShamDFTOperatorPtr

const std::string	d_dftfeScratchFolderName

chebyshevOrthogonalizedSubspaceIterationSolver	d_subspaceIterationSolver

dftUtils::constraintMatrixInfo< dftfe::utils::MemorySpace::HOST >	constraintsNoneEigenDataInfo

dftUtils::constraintMatrixInfo< dftfe::utils::MemorySpace::HOST >	constraintsNoneDataInfo

dealii::AffineConstraints< double >	constraintsNone

dealii::AffineConstraints< double >	constraintsNoneEigen

dealii::AffineConstraints< double >	d_noConstraints

dealii::AffineConstraints< double >	d_constraintsForTotalPotentialElectro

dealii::AffineConstraints< double >	d_constraintsForPhiPrimeElectro

dealii::AffineConstraints< double >	d_constraintsForHelmholtzRhoNodal

dealii::AffineConstraints< double >	d_constraintsPRefined

dealii::AffineConstraints< double >	d_constraintsPRefinedOnlyHanging

dealii::AffineConstraints< double >	d_constraintsRhoNodal

dealii::AffineConstraints< double >	d_constraintsRhoNodalOnlyHanging

dftUtils::constraintMatrixInfo< dftfe::utils::MemorySpace::HOST >	d_constraintsRhoNodalInfo

std::vector< std::vector< double > >	eigenValues

std::vector< std::vector< double > >	d_partialOccupancies

std::vector< std::vector< double > >	d_fracOccupancy

std::vector< std::vector< double > >	d_densityMatDerFermiEnergy

dftfe::utils::MemoryStorage< dataTypes::number, dftfe::utils::MemorySpace::HOST >	d_eigenVectorsFlattenedHost

dftfe::utils::MemoryStorage< dataTypes::number, dftfe::utils::MemorySpace::HOST >	d_eigenVectorsDensityMatrixPrimeHost

dealii::ConditionalOStream	pcout
	device eigenvectors

dealii::TimerOutput	computing_timer
	compute-time logger

dealii::TimerOutput	computingTimerStandard

dealii::Timer	d_globalTimer

std::vector< dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > >	d_densityInQuadValues

std::vector< dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > >	d_densityOutQuadValues

std::vector< dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > >	d_densityResidualQuadValues

std::vector< distributedCPUVec< double > >	d_densityInNodalValues

std::vector< distributedCPUVec< double > >	d_densityOutNodalValues

std::vector< distributedCPUVec< double > >	d_densityResidualNodalValues

dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST >	d_phiInQuadValues

dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST >	d_phiOutQuadValues

dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST >	d_gradPhiInQuadValues

dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST >	d_gradPhiOutQuadValues

dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST >	d_gradPhiResQuadValues

MixingScheme	d_mixingScheme

distributedCPUVec< double >	d_rhoInNodalValuesRead

distributedCPUVec< double >	d_rhoOutNodalValuesSplit

distributedCPUVec< double >	d_preCondTotalDensityResidualVector

distributedCPUVec< double >	d_rhoNodalFieldRefined

distributedCPUVec< double >	d_rhoOutNodalValuesDistributed

distributedCPUVec< double >	d_magInNodalValuesRead

dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST >	d_densityTotalOutValuesLpspQuad

dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST >	d_densityTotalInValuesLpspQuad

dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST >	d_gradDensityTotalOutValuesLpspQuad

dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST >	d_gradDensityTotalInValuesLpspQuad

std::shared_ptr< AuxDensityMatrix< memorySpace > >	d_auxDensityMatrixXCInPtr

std::shared_ptr< AuxDensityMatrix< memorySpace > >	d_auxDensityMatrixXCOutPtr

double	d_monopole

std::vector< double >	d_dipole

std::vector< double >	d_quadrupole

std::vector< double >	d_smearedChargeMoments

bool	d_smearedChargeMomentsComputed

std::deque< distributedCPUVec< double > >	d_vcontainerVals
	for low rank jacobian inverse approximation

std::deque< distributedCPUVec< double > >	d_fvcontainerVals

std::deque< distributedCPUVec< double > >	d_vSpin0containerVals

std::deque< distributedCPUVec< double > >	d_fvSpin0containerVals

std::deque< distributedCPUVec< double > >	d_vSpin1containerVals

std::deque< distributedCPUVec< double > >	d_fvSpin1containerVals

distributedCPUVec< double >	d_residualPredicted

unsigned int	d_rankCurrentLRD

double	d_relativeErrorJacInvApproxPrevScfLRD

double	d_residualNormPredicted

bool	d_tolReached

std::map< dealii::CellId, std::vector< double > >	d_rhoAtomsValues
	for xl-bomd

std::map< dealii::CellId, std::vector< double > >	d_gradRhoAtomsValues

std::map< dealii::CellId, std::vector< double > >	d_hessianRhoAtomsValues

std::map< unsigned int, std::map< dealii::CellId, std::vector< double > > >	d_rhoAtomsValuesSeparate

std::map< unsigned int, std::map< dealii::CellId, std::vector< double > > >	d_gradRhoAtomsValuesSeparate

std::map< unsigned int, std::map< dealii::CellId, std::vector< double > > >	d_hessianRhoAtomsValuesSeparate

std::vector< dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > >	d_gradDensityInQuadValues

std::vector< dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > >	d_gradDensityOutQuadValues

std::vector< dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > >	d_gradDensityResidualQuadValues

distributedCPUVec< double >	d_phiTotRhoIn

distributedCPUVec< double >	d_phiTotRhoOut

distributedCPUVec< double >	d_phiPrime

distributedCPUVec< double >	d_phiExt

std::deque< distributedCPUVec< double > >	d_groundStateDensityHistory

std::map< dealii::CellId, std::vector< double > >	d_pseudoVLoc

std::map< unsigned int, std::map< dealii::CellId, std::vector< double > > >	d_pseudoVLocAtoms

std::vector< std::vector< double > >	d_localVselfs

std::map< dealii::CellId, std::vector< double > >	d_rhoCore

std::map< dealii::CellId, std::vector< double > >	d_gradRhoCore

std::map< unsigned int, std::map< dealii::CellId, std::vector< double > > >	d_gradRhoCoreAtoms

std::map< dealii::CellId, std::vector< double > >	d_hessianRhoCore

std::map< unsigned int, std::map< dealii::CellId, std::vector< double > > >	d_hessianRhoCoreAtoms

std::map< dealii::types::global_dof_index, double >	d_atomNodeIdToChargeMap
	map of atom node number and atomic weight

vselfBinsManager< FEOrder, FEOrderElectro >	d_vselfBinsManager
	vselfBinsManager object

std::vector< distributedCPUVec< double > >	d_vselfFieldGateauxDerStrainFDBins

dftParameters *	d_dftParamsPtr
	dftParameters object

std::vector< double >	d_kPointCoordinates
	kPoint cartesian coordinates

std::vector< double >	kPointReducedCoordinates
	k point crystal coordinates

std::vector< double >	d_kPointWeights
	k point weights

std::vector< dealii::Point< 3 > >	d_closestTriaVertexToAtomsLocation
	closest tria vertex

std::vector< dealii::Tensor< 1, 3, double > >	d_dispClosestTriaVerticesToAtoms

unsigned int	lowerBoundKindex = 0
	global k index of lower bound of the local k point set

double	fermiEnergy
	fermi energy

double	fermiEnergyUp

double	fermiEnergyDown

double	d_groundStateEnergy

double	d_freeEnergyInitial

double	d_freeEnergy

double	d_entropicEnergy
	entropic energy

std::vector< double >	a0

std::vector< double >	bLow

std::vector< bool >	d_isFirstFilteringCall

std::vector< double >	d_upperBoundUnwantedSpectrumValues

distributedCPUVec< double >	d_tempEigenVec

bool	d_isRestartGroundStateCalcFromChk

bool	scfConverged

expConfiningPotential	d_expConfiningPot

std::shared_ptr< hubbard< dataTypes::number, memorySpace > >	d_hubbardClassPtr

bool	d_useHubbard

Friends
class	forceClass< FEOrder, FEOrderElectro, memorySpace >

class	symmetryClass< FEOrder, FEOrderElectro, memorySpace >

Detailed Description

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>
class dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >

This class is the primary interface location of all other parts of the DFT-FE code for all steps involved in obtaining the Kohn-Sham DFT ground-state solution.

Author: Shiva Rudraraju, Phani Motamarri, Sambit Das

Constructor & Destructor Documentation

◆ dftClass()

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::dftClass	(	const MPI_Comm &	mpiCommParent,
		const MPI_Comm &	mpi_comm_domain,
		const MPI_Comm &	interpoolcomm,
		const MPI_Comm &	interBandGroupComm,
		const std::string &	scratchFolderName,
		dftParameters &	dftParams )

dftClass constructor

Parameters

[in]	mpi_comm_parent	parent communicator
[in]	mpi_comm_domain	mpi_communicator for domain decomposition parallelization
[in]	interpoolcomm	mpi_communicator for parallelization over k points
[in]	interBandGroupComm	mpi_communicator for parallelization over bands
[in]	scratchFolderName	scratch folder name
[in]	dftParams	dftParameters object containg parameter values parsed from an input parameter file in dftfeWrapper class

◆ ~dftClass()

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::~dftClass ( )

dftClass destructor

Member Function Documentation

◆ addAtomicRhoQuadValuesGradients()

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

void dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::addAtomicRhoQuadValuesGradients	(	dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > &	quadratureValueData,
		dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > &	quadratureGradValueData,
		const bool	isConsiderGradData = false )

private

add atomic densities at quadrature points

◆ aposterioriMeshGenerate()

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

void dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::aposterioriMeshGenerate ( )

private

◆ applyHomogeneousDirichletBC()

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

void dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::applyHomogeneousDirichletBC	(	const dealii::DoFHandler< 3 > &	_dofHandler,
		const dealii::AffineConstraints< double > &	onlyHangingNodeConstraints,
		dealii::AffineConstraints< double > &	constraintMatrix )

private

Sets homegeneous dirichlet boundary conditions for total potential constraints on non-periodic boundary (boundary id==0).

Parameters

[in]	dofHandler
[out]	constraintMatrix	dealii::AffineConstraints<double> object with homogeneous Dirichlet boundary condition entries added

◆ applyKerkerPreconditionerToTotalDensityResidual()

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

void dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::applyKerkerPreconditionerToTotalDensityResidual	(	kerkerSolverProblem< C_rhoNodalPolyOrder< FEOrder, FEOrderElectro >()> &	kerkerPreconditionedResidualSolverProblem,
		dealiiLinearSolver &	CGSolver,
		const distributedCPUVec< double > &	residualRho,
		distributedCPUVec< double > &	preCondTotalDensityResidualVector )

private

Mixing schemes for mixing electron-density.

◆ applyMultipoleDirichletBC()

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

void dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::applyMultipoleDirichletBC	(	const dealii::DoFHandler< 3 > &	_dofHandler,
		const dealii::AffineConstraints< double > &	onlyHangingNodeConstraints,
		dealii::AffineConstraints< double > &	constraintMatrix )

private

Sets inhomegeneous dirichlet boundary conditions upto quadrupole for total potential constraints on non-periodic boundary (boundary id==0).

Parameters

[in]	dofHandler
[out]	constraintMatrix	dealii::AffineConstraints<double> object with inhomogeneous Dirichlet boundary condition entries added

◆ applyPeriodicBCHigherOrderNodes()

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

void dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::applyPeriodicBCHigherOrderNodes ( )

private

Computes inner Product and Y = alpha*X + Y for complex vectors used during periodic boundary conditions.

Sets dirichlet boundary conditions for total potential constraints on non-periodic boundary (boundary id==0). Currently setting homogeneous bc

◆ calculateNearestAtomDistances()

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

void dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::calculateNearestAtomDistances ( )

private

a

◆ calculateSmearedChargeWidths()

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

void dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::calculateSmearedChargeWidths ( )

private

a

◆ clearRhoData()

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

void dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::clearRhoData ( )

private

◆ compute_fermienergy()

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

void dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::compute_fermienergy	(	const std::vector< std::vector< double > > &	eigenValuesInput,
		const double	numElectronsInput )

Computes Fermi-energy obtained by imposing constraint on the number of electrons.

◆ compute_fermienergy_constraintMagnetization()

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

void dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::compute_fermienergy_constraintMagnetization ( const std::vector< std::vector< double > > & eigenValuesInput )

private

Computes Fermi-energy obtained by imposing separate constraints on the number of spin-up and spin-down electrons.

◆ compute_fermienergy_constraintMagnetization_purestate()

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

void dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::compute_fermienergy_constraintMagnetization_purestate ( const std::vector< std::vector< double > > & eigenValuesInput )

private

Find spin-up and spin-down channel HOMO eigenvalues.

◆ compute_fermienergy_purestate()

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

void dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::compute_fermienergy_purestate	(	const std::vector< std::vector< double > > &	eigenValuesInput,
		const double	numElectronsInput )

find HOMO eigenvalue for pure state

◆ compute_ldos()

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

void dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::compute_ldos	(	const std::vector< std::vector< double > > &	eigenValuesInput,
		const std::string &	fileName )

private

◆ compute_localizationLength()

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

void dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::compute_localizationLength ( const std::string & locLengthFileName )

private

compute localization length

◆ compute_rhoOut()

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

void dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::compute_rhoOut ( const bool isGroundState = false )

private

Computes output electron-density from wavefunctions.

◆ compute_tdos()

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

void dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::compute_tdos	(	const std::vector< std::vector< double > > &	eigenValuesInput,
		const std::string &	fileName )

private

compute density of states and local density of states

◆ computeAndPrintKE()

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

double dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::computeAndPrintKE ( dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > & kineticEnergyDensityValues )

Computes the kinetic energy.

◆ computeMaximumHighestOccupiedStateResidualNorm() [1/2]

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

double dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::computeMaximumHighestOccupiedStateResidualNorm	(	const std::vector< std::vector< double > > &	residualNormWaveFunctionsAllkPoints,
		const std::vector< std::vector< double > > &	eigenValuesAllkPoints,
		const double	_fermiEnergy )

private

compute the maximum of the residual norm of the highest occupied state among all k points

◆ computeMaximumHighestOccupiedStateResidualNorm() [2/2]

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

double dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::computeMaximumHighestOccupiedStateResidualNorm	(	const std::vector< std::vector< double > > &	residualNormWaveFunctionsAllkPoints,
		const std::vector< std::vector< double > > &	eigenValuesAllkPoints,
		const unsigned int	highestState )

private

compute the maximum of the residual norm of the highest state of interest among all k points

◆ computeMultipoleMoments()

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

void dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::computeMultipoleMoments	(	const std::shared_ptr< dftfe::basis::FEBasisOperations< double, double, dftfe::utils::MemorySpace::HOST > > &	basisOperationsPtr,
		const unsigned int	densityQuadratureId,
		const dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > &	rhoQuadValues,
		const std::map< dealii::CellId, std::vector< double > > *	bQuadValues )

◆ computeOutputDensityDirectionalDerivative()

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

void dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::computeOutputDensityDirectionalDerivative	(	const distributedCPUVec< double > &	v,
		const distributedCPUVec< double > &	vSpin0,
		const distributedCPUVec< double > &	vSpin1,
		distributedCPUVec< double > &	fv,
		distributedCPUVec< double > &	fvSpin0,
		distributedCPUVec< double > &	fvSpin1 )

◆ computeResidualNodalData()

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

double dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::computeResidualNodalData	(	const distributedCPUVec< double > &	outValues,
		const distributedCPUVec< double > &	inValues,
		distributedCPUVec< double > &	residualValues )

◆ computeResidualQuadData()

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

double dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::computeResidualQuadData	(	const dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > &	outValues,
		const dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > &	inValues,
		dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > &	residualValues,
		const dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > &	JxW,
		const bool	computeNorm )

Copies the residual residualValues=outValues-inValues.

◆ computeRhoInitialGuessFromPSI()

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

void dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::computeRhoInitialGuessFromPSI ( std::vector< std::vector< distributedCPUVec< double > > > eigenVectors )

private

◆ computeRhoNodalFirstOrderResponseFromPSIAndPSIPrime()

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

void dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::computeRhoNodalFirstOrderResponseFromPSIAndPSIPrime	(	distributedCPUVec< double > &	fv,
		distributedCPUVec< double > &	fvSpin0,
		distributedCPUVec< double > &	fvSpin1 )

private

◆ computeRhoNodalFromPSI()

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

void dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::computeRhoNodalFromPSI ( )

private

computes density nodal data from wavefunctions

◆ computeRhoNodalMassVector()

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

void dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::computeRhoNodalMassVector ( dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > & massVec )

Computes the diagonal mass matrix for rho nodal grid, used for nodal mixing.

◆ computeStress()

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

void dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::computeStress ( )

virtual

Implements dftfe::dftBase.

◆ computeTraceXtHX()

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

dataTypes::number dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::computeTraceXtHX ( unsigned int numberWaveFunctionsEstimate )

private

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

void dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::createMasterChargeIdToImageIdMaps	(	const double	pspCutOff,
		const std::vector< int > &	imageIds,
		const std::vector< std::vector< double > > &	imagePositions,
		std::vector< std::vector< int > > &	globalChargeIdToImageIdMap )

private

◆ createpRefinedDofHandler()

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

void dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::createpRefinedDofHandler ( dealii::parallel::distributed::Triangulation< 3 > & triangulation )

private

create a dofHandler containing finite-element interpolating polynomial twice of the original polynomial required for Kerker mixing and initialize various objects related to this refined dofHandler

◆ deformDomain()

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

void dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::deformDomain	(	const dealii::Tensor< 2, 3, double > &	deformationGradient,
		const bool	vselfPerturbationUpdateForStress = false,
		const bool	useSingleAtomSolutionsOverride = false,
		const bool	print = true )

privatevirtual

Deforms the domain by the given deformation gradient and reinitializes the dftClass datastructures.

Implements dftfe::dftBase.

◆ determineAtomsOfInterstPseudopotential()

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

void dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::determineAtomsOfInterstPseudopotential ( const std::vector< std::vector< double > > & atomCoordinates )

private

◆ determineOrbitalFilling()

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

void dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::determineOrbitalFilling ( )

private

◆ fieldGradl2Norm()

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

double dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::fieldGradl2Norm	(	const dealii::MatrixFree< 3, double > &	matrixFreeDataObject,
		const distributedCPUVec< double > &	field )

private

◆ finalizeKohnShamDFTOperator()

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

void dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::finalizeKohnShamDFTOperator ( )

◆ generateImageCharges()

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

void dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::generateImageCharges	(	const double	pspCutOff,
		std::vector< int > &	imageIds,
		std::vector< double > &	imageCharges,
		std::vector< std::vector< double > > &	imagePositions )

private

creates datastructures related to periodic image charges

◆ generateMPGrid()

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

void dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::generateMPGrid ( )

private

◆ getAtomLocationsCart()

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

const std::vector< std::vector< double > > & dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::getAtomLocationsCart ( ) const

virtual

Gets the current atom Locations in cartesian form (origin at center of domain) from dftClass.

Implements dftfe::dftBase.

◆ getAtomLocationsFrac()

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

const std::vector< std::vector< double > > & dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::getAtomLocationsFrac ( ) const

virtual

Gets the current atom Locations in fractional form from dftClass (only applicable for periodic and semi-periodic BCs)

Implements dftfe::dftBase.

◆ getAtomNodeToChargeMap()

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

std::map< dealii::types::global_dof_index, double > & dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::getAtomNodeToChargeMap ( )

map of atom node number and atomic weight

◆ getAtomTypes()

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

const std::set< unsigned int > & dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::getAtomTypes ( ) const

virtual

Gets the current atom types from dftClass.

Implements dftfe::dftBase.

◆ getBasisOperationsElectroHost()

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

std::shared_ptr< dftfe::basis::FEBasisOperations< double, double, dftfe::utils::MemorySpace::HOST > > dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::getBasisOperationsElectroHost ( )

◆ getBasisOperationsElectroMemSpace()

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

std::shared_ptr< dftfe::basis::FEBasisOperations< double, double, memorySpace > > dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::getBasisOperationsElectroMemSpace ( )

◆ getBasisOperationsHost()

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

std::shared_ptr< dftfe::basis::FEBasisOperations< dataTypes::number, double, dftfe::utils::MemorySpace::HOST > > dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::getBasisOperationsHost ( )

◆ getBasisOperationsMemSpace()

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

std::shared_ptr< dftfe::basis::FEBasisOperations< dataTypes::number, double, memorySpace > > dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::getBasisOperationsMemSpace ( )

◆ getbCellNonTrivialAtomIds()

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

const std::map< dealii::CellId, std::vector< unsigned int > > & dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::getbCellNonTrivialAtomIds ( ) const

◆ getBLASWrapperHost()

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

std::shared_ptr< dftfe::linearAlgebra::BLASWrapper< dftfe::utils::MemorySpace::HOST > > dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::getBLASWrapperHost ( )

◆ getBLASWrapperMemSpace()

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

std::shared_ptr< dftfe::linearAlgebra::BLASWrapper< memorySpace > > dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::getBLASWrapperMemSpace ( )

◆ getBQuadValuesAllAtoms()

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

std::map< dealii::CellId, std::vector< double > > & dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::getBQuadValuesAllAtoms ( )

non-intersecting smeared charges of all atoms at quad points

◆ getCell()

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

const std::vector< std::vector< double > > & dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::getCell ( ) const

virtual

Gets the current cell lattice vectors.

Returns: std::vector<std::vector<double>> 3 \times 3 matrix,lattice[i][j] corresponds to jth component of ith lattice vector

Implements dftfe::dftBase.

◆ getCellStress()

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

const dealii::Tensor< 2, 3, double > & dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::getCellStress ( ) const

virtual

Gets the current cell stress from dftClass.

Implements dftfe::dftBase.

◆ getCellVolume()

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

double dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::getCellVolume ( ) const

virtual

Gets the current cell volume.

Implements dftfe::dftBase.

◆ getConfiningPotential()

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

const expConfiningPotential & dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::getConfiningPotential ( ) const

◆ getConstraintsVectorElectro()

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

const dealii::AffineConstraints< double > * dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::getConstraintsVectorElectro ( )

◆ getDensityConstraint()

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

dealii::AffineConstraints< double > * dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::getDensityConstraint ( )

◆ getDensityDofHandlerIndex()

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

unsigned int dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::getDensityDofHandlerIndex ( )

get the index of the DoF Handler corresponding to

◆ getDensityInValues()

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

std::vector< dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > > & dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::getDensityInValues ( )

◆ getDensityOutValues()

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

std::vector< dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > > & dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::getDensityOutValues ( )

◆ getDensityQuadratureId()

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

unsigned int dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::getDensityQuadratureId ( )

◆ getEigenValues()

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

const std::vector< std::vector< double > > & dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::getEigenValues ( ) const

Get reference to the eigen values.

◆ getEigenVectors()

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

const dftfe::utils::MemoryStorage< dataTypes::number, memorySpace > & dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::getEigenVectors ( ) const

Get reference the memorySpace templated eigen vectors.

◆ getEigenVectorsHost()

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

const dftfe::utils::MemoryStorage< dataTypes::number, dftfe::utils::MemorySpace::HOST > & dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::getEigenVectorsHost ( ) const

Get reference the host eigen vectors.

◆ getElectroDofHandlerIndex()

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

unsigned int dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::getElectroDofHandlerIndex ( ) const

◆ getElectroQuadratureAxId()

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

unsigned int dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::getElectroQuadratureAxId ( ) const

◆ getElectroQuadratureRhsId()

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

unsigned int dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::getElectroQuadratureRhsId ( ) const

◆ getElpaScalaManager()

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

elpaScalaManager * dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::getElpaScalaManager ( ) const

◆ getEntropicEnergy()

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

double dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::getEntropicEnergy ( ) const

virtual

Implements dftfe::dftBase.

◆ getFermiEnergy()

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

double dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::getFermiEnergy ( ) const

Get the value of fermi energy.

◆ getForceonAtoms()

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

const std::vector< double > & dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::getForceonAtoms ( ) const

virtual

Gets the current atomic forces from dftClass.

Implements dftfe::dftBase.

◆ getFreeEnergy()

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

double dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::getFreeEnergy ( ) const

virtual

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

double dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::getInternalEnergy ( ) const

virtual

Implements dftfe::dftBase.

◆ getKPointWeights()

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

const std::vector< double > & dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::getKPointWeights ( ) const

◆ getLocalDofIndicesImag()

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

const std::vector< dealii::types::global_dof_index > & dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::getLocalDofIndicesImag ( ) const

Get local dofs global indices imag.

◆ getLocalDofIndicesReal()

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

const std::vector< dealii::types::global_dof_index > & dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::getLocalDofIndicesReal ( ) const

Get local dofs global indices real.

◆ getLocalProcDofIndicesImag()

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

const std::vector< dealii::types::global_dof_index > & dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::getLocalProcDofIndicesImag ( ) const

Get local dofs local proc indices imag.

◆ getLocalProcDofIndicesReal()

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

const std::vector< dealii::types::global_dof_index > & dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::getLocalProcDofIndicesReal ( ) const

Get local dofs local proc indices real.

◆ getLocalVselfs()

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

const std::vector< std::vector< double > > & dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::getLocalVselfs ( ) const

◆ getMatrixFreeData()

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

const dealii::MatrixFree< 3, double > & dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::getMatrixFreeData ( ) const

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

const std::vector< double > & dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::getNearestAtomDistance ( ) const

Gets the nearest atom distance for each atom.

◆ getNumEigenValues()

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

unsigned int dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::getNumEigenValues ( ) const

◆ getNumElectrons()

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

double dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::getNumElectrons ( ) const

Get the number of electrons.

◆ getOperatorClass()

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

KohnShamHamiltonianOperator< memorySpace > * dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::getOperatorClass ( )

get the Ptr to the operator class ( Kohn Sham Operator)

◆ getParametersObject()

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

dftParameters & dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::getParametersObject ( ) const

virtual

Get reference to dftParameters object.

Implements dftfe::dftBase.

◆ getPseudoVLoc()

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

const std::map< dealii::CellId, std::vector< double > > & dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::getPseudoVLoc ( ) const

return the pseudo potential field

◆ getRhoNodalOut()

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

const distributedCPUVec< double > & dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::getRhoNodalOut ( ) const

virtual

Implements dftfe::dftBase.

◆ getRhoNodalSplitOut()

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

const distributedCPUVec< double > & dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::getRhoNodalSplitOut ( ) const

virtual

Implements dftfe::dftBase.

◆ getSmearedChargeQuadratureIdElectro()

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

unsigned int dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::getSmearedChargeQuadratureIdElectro ( )

◆ getSubspaceIterationSolverHost()

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

chebyshevOrthogonalizedSubspaceIterationSolver * dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::getSubspaceIterationSolverHost ( )

Get the Ptr to Chebyshev solver in host.

◆ getTotalChargeforRhoSplit()

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

double dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::getTotalChargeforRhoSplit ( )

virtual

Implements dftfe::dftBase.

◆ getTriangulationManager()

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

triangulationManager * dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::getTriangulationManager ( )

◆ init()

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

void dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::init ( )

◆ initializeKohnShamDFTOperator()

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

void dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::initializeKohnShamDFTOperator ( const bool initializeCublas = true )

◆ initImageChargesUpdateKPoints()

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

void dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::initImageChargesUpdateKPoints ( bool flag = true )

private

generate image charges and update k point cartesian coordinates based on current lattice vectors

◆ initLocalPseudoPotential()

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

void dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::initLocalPseudoPotential	(	const dealii::DoFHandler< 3 > &	_dofHandler,
		const unsigned int	lpspQuadratureId,
		const dealii::MatrixFree< 3, double > &	_matrix_free_data,
		const unsigned int	_phiExtDofHandlerIndex,
		const dealii::AffineConstraints< double > &	phiExtConstraintMatrix,
		const std::map< dealii::types::global_dof_index, dealii::Point< 3 > > &	supportPoints,
		const vselfBinsManager< FEOrder, FEOrderElectro > &	vselfBinManager,
		distributedCPUVec< double > &	phiExt,
		std::map< dealii::CellId, std::vector< double > > &	_pseudoValues,
		std::map< unsigned int, std::map< dealii::CellId, std::vector< double > > > &	_pseudoValuesAtoms )

private

◆ initNoRemesh()

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

void dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::initNoRemesh	(	const bool	updateImagesAndKPointsAndVselfBins = true,
		const bool	checkSmearedChargeWidthsForOverlap = true,
		const bool	useSingleAtomSolutionOverride = false,
		const bool	isMeshDeformed = false )

Does KSDFT problem pre-processing steps but without remeshing.

◆ initnscf()

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

void dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::initnscf	(	KohnShamHamiltonianOperator< memorySpace > &	kohnShamDFTEigenOperator,
		poissonSolverProblem< FEOrder, FEOrderElectro > &	phiTotalSolverProblem,
		dealiiLinearSolver &	CGSolver )

private

◆ initpRefinedObjects()

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

void dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::initpRefinedObjects	(	const bool	recomputeBasisData,
		const bool	meshOnlyDeformed,
		const bool	vselfPerturbationUpdateForStress = false )

private

◆ initPseudoPotentialAll()

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

void dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::initPseudoPotentialAll ( const bool updateNonlocalSparsity = true )

private

◆ initRho()

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

void dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::initRho ( )

private

◆ initUnmovedTriangulation()

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

void dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::initUnmovedTriangulation ( dealii::parallel::distributed::Triangulation< 3 > & triangulation )

private

Initializes the guess of electron-density and single-atom wavefunctions on the mesh, maps finite-element nodes to given atomic positions, initializes pseudopotential files and exchange-correlation functionals to be used based on user-choice. In periodic problems, periodic faces are mapped here. Further finite-element nodes to be pinned for solving the Poisson problem electro-static potential is set here

◆ interpolateDensityNodalDataToQuadratureDataGeneral()

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

void dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::interpolateDensityNodalDataToQuadratureDataGeneral	(	const std::shared_ptr< dftfe::basis::FEBasisOperations< double, double, dftfe::utils::MemorySpace::HOST > > &	basisOperationsPtr,
		const unsigned int	dofHandlerId,
		const unsigned int	quadratureId,
		const distributedCPUVec< double > &	nodalField,
		dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > &	quadratureValueData,
		dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > &	quadratureGradValueData,
		dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > &	quadratureHessianValueData,
		const bool	isEvaluateGradData = false,
		const bool	isEvaluateHessianData = false )

private

interpolate rho nodal data to quadrature data using FEEvaluation

Parameters

[in]	basisOperationsPtr	basisoperationsPtr object
[in]	nodalField	nodal data to be interpolated
[out]	quadratureValueData	to be computed at quadrature points
[out]	quadratureGradValueData	to be computed at quadrature points
[in]	isEvaluateGradData	denotes a flag to evaluate gradients or not

◆ interpolateDensityNodalDataToQuadratureDataLpsp()

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

void dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::interpolateDensityNodalDataToQuadratureDataLpsp	(	const std::shared_ptr< dftfe::basis::FEBasisOperations< double, double, dftfe::utils::MemorySpace::HOST > > &	basisOperationsPtr,
		const unsigned int	dofHandlerId,
		const unsigned int	quadratureId,
		const distributedCPUVec< double > &	nodalField,
		dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > &	quadratureValueData,
		dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > &	quadratureGradValueData,
		const bool	isEvaluateGradData )

private

interpolate rho nodal data to quadrature data using FEEvaluation

Parameters

[in]	basisOperationsPtr	basisoperationsPtr object
[in]	nodalField	nodal data to be interpolated
[out]	quadratureValueData	to be computed at quadrature points
[out]	quadratureGradValueData	to be computed at quadrature points
[in]	isEvaluateGradData	denotes a flag to evaluate gradients or not

◆ interpolateElectroNodalDataToQuadratureDataGeneral()

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

void dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::interpolateElectroNodalDataToQuadratureDataGeneral	(	const std::shared_ptr< dftfe::basis::FEBasisOperations< double, double, dftfe::utils::MemorySpace::HOST > > &	basisOperationsPtr,
		const unsigned int	dofHandlerId,
		const unsigned int	quadratureId,
		const distributedCPUVec< double > &	nodalField,
		dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > &	quadratureValueData,
		dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > &	quadratureGradValueData,
		const bool	isEvaluateGradData = false )

interpolate nodal data to quadrature data using FEEvaluation

Parameters

[in]	matrixFreeData	matrix free data object
[in]	nodalField	nodal data to be interpolated
[out]	quadratureValueData	to be computed at quadrature points
[out]	quadratureGradValueData	to be computed at quadrature points
[in]	isEvaluateGradData	denotes a flag to evaluate gradients or not

◆ isHubbardCorrectionsUsed()

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

bool dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::isHubbardCorrectionsUsed ( )

Function to check if hubbard corrections is being used.

◆ kohnShamEigenSpaceCompute()

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

void dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::kohnShamEigenSpaceCompute	(	const unsigned int	s,
		const unsigned int	kPointIndex,
		KohnShamHamiltonianOperator< dftfe::utils::MemorySpace::HOST > &	kohnShamDFTEigenOperator,
		elpaScalaManager &	elpaScala,
		chebyshevOrthogonalizedSubspaceIterationSolver &	subspaceIterationSolver,
		std::vector< double > &	residualNormWaveFunctions,
		const bool	computeResidual,
		const bool	useMixedPrec = false,
		const bool	isFirstScf = false )

Function that computes the Eigen space for the Kohn Sham operator.

◆ kohnShamEigenSpaceComputeNSCF()

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

void dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::kohnShamEigenSpaceComputeNSCF	(	const unsigned int	spinType,
		const unsigned int	kPointIndex,
		KohnShamHamiltonianOperator< dftfe::utils::MemorySpace::HOST > &	kohnShamDFTEigenOperator,
		chebyshevOrthogonalizedSubspaceIterationSolver &	subspaceIterationSolver,
		std::vector< double > &	residualNormWaveFunctions,
		unsigned int	ipass )

private

◆ kohnShamEigenSpaceFirstOrderDensityMatResponse()

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

void dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::kohnShamEigenSpaceFirstOrderDensityMatResponse	(	const unsigned int	s,
		const unsigned int	kPointIndex,
		KohnShamHamiltonianOperator< dftfe::utils::MemorySpace::HOST > &	kohnShamDFTEigenOperator,
		elpaScalaManager &	elpaScala )

private

◆ l2ProjectionQuadDensityMinusAtomicDensity()

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

void dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::l2ProjectionQuadDensityMinusAtomicDensity	(	const std::shared_ptr< dftfe::basis::FEBasisOperations< double, double, dftfe::utils::MemorySpace::HOST > > &	basisOperationsPtr,
		const dealii::AffineConstraints< double > &	constraintMatrix,
		const unsigned int	dofHandlerId,
		const unsigned int	quadratureId,
		const dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > &	quadratureValueData,
		distributedCPUVec< double > &	nodalField )

private

l2 projection

◆ l2ProjectionQuadToNodal()

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

void dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::l2ProjectionQuadToNodal	(	const std::shared_ptr< dftfe::basis::FEBasisOperations< double, double, dftfe::utils::MemorySpace::HOST > > &	basisOperationsPtr,
		const dealii::AffineConstraints< double > &	constraintMatrix,
		const unsigned int	dofHandlerId,
		const unsigned int	quadratureId,
		const dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > &	quadratureValueData,
		distributedCPUVec< double > &	nodalField )

l2 projection

◆ loadPSIFiles()

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

void dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::loadPSIFiles	(	unsigned int	Z,
		unsigned int	n,
		unsigned int	l,
		unsigned int &	flag )

private

◆ loadTriaInfoAndRhoNodalData()

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

void dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::loadTriaInfoAndRhoNodalData ( )

private

load triangulation information rho quadrature data from checkpoint file for restarted run

◆ locateAtomCoreNodes()

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

void dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::locateAtomCoreNodes	(	const dealii::DoFHandler< 3 > &	_dofHandler,
		std::map< dealii::types::global_dof_index, double > &	atomNodeIdToChargeValueMap )

private

Finds the global dof ids of the nodes containing atoms.

Parameters

[in]	dofHandler
[out]	atomNodeIdToChargeValueMap	local map of global dof id to atom charge id

◆ locatePeriodicPinnedNodes()

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

void dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::locatePeriodicPinnedNodes	(	const dealii::DoFHandler< 3 > &	_dofHandler,
		const dealii::AffineConstraints< double > &	constraintMatrixBase,
		dealii::AffineConstraints< double > &	constraintMatrix )

private

Sets homogeneous dirichlet boundary conditions on a node farthest from all atoms (pinned node). This is only done in case of periodic boundary conditions to get an unique solution to the total electrostatic potential problem.

Parameters

[in]	dofHandler
[in]	constraintMatrixBase	base dealii::AffineConstraints<double> object
[out]	constraintMatrix	dealii::AffineConstraints<double> object with homogeneous Dirichlet boundary condition entries added

◆ lowrankApproxScfDielectricMatrixInv()

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

double dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::lowrankApproxScfDielectricMatrixInv ( const unsigned int scfIter )

private

◆ lowrankApproxScfDielectricMatrixInvSpinPolarized()

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

double dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::lowrankApproxScfDielectricMatrixInvSpinPolarized ( const unsigned int scfIter )

private

◆ moveMeshToAtoms()

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

void dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::moveMeshToAtoms	(	dealii::Triangulation< 3, 3 > &	triangulationMove,
		dealii::Triangulation< 3, 3 > &	triangulationSerial,
		bool	reuseFlag = false,
		bool	moveSubdivided = false )

private

moves the triangulation vertices using Gaussians such that the all atoms are on triangulation vertices

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

void dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::nscf	(	KohnShamHamiltonianOperator< memorySpace > &	kohnShamDFTEigenOperator,
		chebyshevOrthogonalizedSubspaceIterationSolver &	subspaceIterationSolver )

private

◆ outputDensity()

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

void dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::outputDensity ( )

private

write electron density solution fields

◆ outputWfc()

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

void dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::outputWfc ( const std::string outputFileName = "wfcOutput" )

write wavefunction solution fields

◆ projectPreviousGroundStateRho()

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

void dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::projectPreviousGroundStateRho ( )

private

project ground state electron density from previous mesh into the new mesh to be used as initial guess for the new ground state solve

◆ readkPointData()

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

void dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::readkPointData ( )

◆ readPSI()

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

void dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::readPSI ( )

private

◆ readPSIRadialValues()

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

void dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::readPSIRadialValues ( )

private

◆ recomputeKPointCoordinates()

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

void dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::recomputeKPointCoordinates ( )

private

Recomputes the k point cartesian coordinates from the crystal k point coordinates and the current lattice vectors, which can change in each ground state solve dutring cell optimization.

◆ reInitializeKohnShamDFTOperator()

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

void dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::reInitializeKohnShamDFTOperator ( )

◆ resetRhoNodalIn()

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

void dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::resetRhoNodalIn ( distributedCPUVec< double > & OutDensity )

virtual

Implements dftfe::dftBase.

◆ resetRhoNodalSplitIn()

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

virtual void dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::resetRhoNodalSplitIn ( distributedCPUVec< double > & OutDensity )

virtual

Implements dftfe::dftBase.

◆ rhofieldInnerProduct()

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

double dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::rhofieldInnerProduct	(	const dealii::MatrixFree< 3, double > &	matrixFreeDataObject,
		const distributedCPUVec< double > &	rhoNodalField1,
		const distributedCPUVec< double > &	rhoNodalField2,
		const unsigned int	dofHandlerId,
		const unsigned int	quadratureId )

private

◆ rhofieldl2Norm()

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

double dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::rhofieldl2Norm	(	const dealii::MatrixFree< 3, double > &	matrixFreeDataObject,
		const distributedCPUVec< double > &	rhoNodalField,
		const unsigned int	dofHandlerId,
		const unsigned int	quadratureId )

private

◆ run()

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

void dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::run ( )

virtual

FIXME: legacy call, move to main.cc.

Implements dftfe::dftBase.

◆ runFunctionalTest()

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

void dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::runFunctionalTest ( )

◆ saveTriaInfoAndRhoNodalData()

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

void dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::saveTriaInfoAndRhoNodalData ( )

private

save triangulation information and rho quadrature data to checkpoint file for restarts

◆ set()

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

void dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::set ( )

virtual

atomic system pre-processing steps.

Reads the coordinates of the atoms. If periodic calculation, reads fractional coordinates of atoms in the unit-cell, lattice vectors, kPoint quadrature rules to be used and also generates image atoms. Also determines orbital-ordering

Implements dftfe::dftBase.

◆ setNumElectrons()

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

void dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::setNumElectrons ( unsigned int inputNumElectrons )

◆ solve()

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

std::tuple< bool, double > dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::solve	(	const bool	computeForces = true,
		const bool	computestress = true,
		const bool	restartGroundStateCalcFromChk = false )

virtual

Kohn-Sham ground-state solve using SCF iteration.

Returns: tuple of boolean flag on whether scf converged, and L2 norm of residual electron-density of the last SCF iteration step

Implements dftfe::dftBase.

◆ solveNoSCF()

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

void dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::solveNoSCF ( )

compute approximation to ground-state without solving the SCF iteration

◆ totalCharge() [1/4]

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

double dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::totalCharge	(	const dealii::DoFHandler< 3 > &	dofHandlerOfField,
		const dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > &	rhoQuadValues )

private

◆ totalCharge() [2/4]

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

double dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::totalCharge	(	const dealii::DoFHandler< 3 > &	dofHandlerOfField,
		const distributedCPUVec< double > &	rhoNodalField )

private

Computes total charge by integrating the electron-density.

◆ totalCharge() [3/4]

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

double dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::totalCharge	(	const dealii::DoFHandler< 3 > &	dofHandlerOfField,
		const std::map< dealii::CellId, std::vector< double > > *	rhoQuadValues )

private

◆ totalCharge() [4/4]

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

double dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::totalCharge	(	const dealii::MatrixFree< 3, double > &	matrixFreeDataObject,
		const distributedCPUVec< double > &	rhoNodalField )

private

◆ totalMagnetization()

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

void dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::totalMagnetization ( const dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > & magQuadValues )

private

Computes net magnetization from the difference of local spin densities.

◆ trivialSolveForStress()

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

void dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::trivialSolveForStress ( )

virtual

Implements dftfe::dftBase.

◆ updateAtomPositionsAndMoveMesh()

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

void dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::updateAtomPositionsAndMoveMesh	(	const std::vector< dealii::Tensor< 1, 3, double > > &	globalAtomsDisplacements,
		const double	maxJacobianRatioFactor = 1.25,
		const bool	useSingleAtomSolutionsOverride = false )

virtual

Updates atom positions, remeshes/moves mesh and calls appropriate reinits.

Function to update the atom positions and mesh based on the provided displacement input. Depending on the maximum displacement magnitude this function decides wether to do auto remeshing or move mesh using Gaussian functions. Additionaly this function also wraps the atom position across the periodic boundary if the atom moves across it beyond a certain magnitude. In case of floating atoms, only the atomic positions are updated keeping the mesh fixed. This function also calls initNoRemesh to reinitialize all the required FEM and KSDFT objects.

Parameters

[in] globalAtomsDisplacements vector containing the displacements (from current position) of all atoms (global).

Returns: void.

Implements dftfe::dftBase.

◆ updateAuxDensityXCMatrix()

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

void dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::updateAuxDensityXCMatrix	(	const std::vector< dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > > &	densityQuadValues,
		const std::vector< dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > > &	gradDensityQuadValues,
		const std::map< dealii::CellId, std::vector< double > > &	rhoCore,
		const std::map< dealii::CellId, std::vector< double > > &	gradRhoCore,
		const dftfe::utils::MemoryStorage< dataTypes::number, memorySpace > &	eigenVectorsFlattenedMemSpace,
		const std::vector< std::vector< double > > &	eigenValues,
		const double	fermiEnergy_,
		const double	fermiEnergyUp_,
		const double	fermiEnergyDown_,
		std::shared_ptr< AuxDensityMatrix< memorySpace > >	auxDensityMatrixXCPtr )

private

◆ updatePRefinedConstraints()

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

void dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::updatePRefinedConstraints ( )

◆ writeBands()

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

void dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::writeBands ( )

private

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

void dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::writeMesh ( )

virtual

Writes inital density and mesh to file.

Implements dftfe::dftBase.

◆ writeMesh() [2/2]

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

void dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::writeMesh ( std::string meshFileName )

private

◆ writeStructureEnergyForcesDataPostProcess()

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

void dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::writeStructureEnergyForcesDataPostProcess ( const std::string Path ) const

virtual

writes atomistics data for subsequent post-processing. Related to WRITE STRUCTURE ENERGY FORCES DATA POST PROCESS input parameter.

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

std::set<unsigned int> dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::atomTypes

private

◆ bLow

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

std::vector<double> dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::bLow

private

◆ computing_timer

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

dealii::TimerOutput dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::computing_timer

private

compute-time logger

◆ computingTimerStandard

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

dealii::TimerOutput dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::computingTimerStandard

private

◆ constraintsNone

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

dealii::AffineConstraints<double> dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::constraintsNone

private

◆ constraintsNoneDataInfo

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

dftUtils::constraintMatrixInfo<dftfe::utils::MemorySpace::HOST> dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::constraintsNoneDataInfo

private

object which is used to store dealii constraint matrix information using STL vectors. The relevant dealii constraint matrix has hanging node constraints used in Poisson problem solution

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

std::shared_ptr< dftfe::atomCenteredOrbitalsPostProcessing<dataTypes::number, memorySpace> > dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::d_atomCenteredOrbitalsPostProcessingPtr

private

◆ d_atomicRhoScalingFac

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

double dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::d_atomicRhoScalingFac

private

◆ d_atomIdPseudopotentialInterestToGlobalId

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

std::map<unsigned int, unsigned int> dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::d_atomIdPseudopotentialInterestToGlobalId

private

◆ d_atomLocationsAutoMesh

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

std::vector<std::vector<double> > dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::d_atomLocationsAutoMesh

private

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

unsigned int dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::d_binsStartDofHandlerIndexElectro

private

◆ d_BLASWrapperPtr

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

std::shared_ptr< dftfe::linearAlgebra::BLASWrapper<dftfe::utils::MemorySpace::HOST> > dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::d_BLASWrapperPtr

private

◆ d_domainVolume

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

double dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::d_domainVolume

private

volume of the domain

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

expConfiningPotential dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::d_expConfiningPot

private

◆ d_feOrderPlusOneQuadratureId

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

unsigned int dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::d_feOrderPlusOneQuadratureId

private

◆ d_flatTopWidthsAutoMeshMove

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

std::vector<double> dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::d_flatTopWidthsAutoMeshMove

private

flat top widths for all domain atoms in case of automesh mesh movement composite gaussian

◆ d_forceDofHandlerIndex

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

unsigned int dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::d_forceDofHandlerIndex

private

◆ d_forceDofHandlerIndexElectro

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

unsigned int dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::d_forceDofHandlerIndexElectro

private

◆ d_fracOccupancy

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

std::vector<dealii::Tensor<1, 3, double> > dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::d_gaussianMovementAtomsNetDisplacements

private

◆ d_gaussianMovePar

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

meshMovementGaussianClass dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::d_gaussianMovePar

private

meshMovementGaussianClass object

◆ d_generatorFlatTopWidths

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

std::vector<double> dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::d_generatorFlatTopWidths

private

composite generator flat top widths for all domain atoms

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

std::map<unsigned int, std::map<dealii::CellId, std::vector<double> > > dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::d_hessianRhoCoreAtoms

private

◆ d_highestStateForResidualComputation

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

unsigned int dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::d_highestStateForResidualComputation

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

std::vector<std::vector<double> > dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::d_imagePositionsAutoMesh

private

◆ d_imagePositionsTrunc

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

std::vector<std::vector<double> > dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::d_imagePositionsTrunc

private

vector of length number of periodic image charges with corresponding positions in cartesian coordinates, generated with a truncated pspCutOff

◆ d_isAtomsGaussianDisplacementsReadFromFile

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

bool dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::d_isAtomsGaussianDisplacementsReadFromFile = false

private

◆ d_isFirstFilteringCall

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

std::vector<bool> dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::d_isFirstFilteringCall

private

stores flag for first ever call to chebyshev filtering for a given FEM mesh vector for each k point and spin

◆ d_isRestartGroundStateCalcFromChk

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

bool dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::d_isRestartGroundStateCalcFromChk

private

◆ d_kohnShamDFTOperatorPtr

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

KohnShamHamiltonianOperator<memorySpace>* dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::d_kohnShamDFTOperatorPtr

private

◆ d_meshSizes

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

std::vector<std::vector<double> > dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::d_meshSizes

private

◆ d_minDist

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

double dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::d_minDist

private

◆ d_mixingScheme

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

MixingScheme dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::d_mixingScheme

private

◆ d_monopole

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

double dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::d_monopole

private

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

std::vector<double> dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::d_netFloatingDispSinceLastBinsUpdate

private

◆ d_netFloatingDispSinceLastCheckForSmearedChargeOverlaps

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

std::vector<double> dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::d_netFloatingDispSinceLastCheckForSmearedChargeOverlaps

private

◆ d_nlPSPCutOff

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

unsigned int dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::d_sparsityPatternQuadratureId

private

◆ d_subspaceIterationSolver

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

std::deque<distributedCPUVec<double> > dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::d_vSpin0containerVals

private

◆ d_vSpin1containerVals

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

std::deque<distributedCPUVec<double> > dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::d_vSpin1containerVals

private

◆ d_wfcInitTruncation

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

double dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::d_wfcInitTruncation = 5.0

private

init wfc trunctation radius

◆ dofHandler

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

dealii::DoFHandler<3> dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::dofHandler

private

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

dealii::FESystem<3> dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::FEEigen

private

◆ fermiEnergy

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

◆ matrix_free_data

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

dealii::MatrixFree<3, double> dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::matrix_free_data

private

◆ mpi_communicator

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

◆ outerValues

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

std::map<unsigned int, std::map<unsigned int, std::map<unsigned int, double> > > dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::outerValues

private

◆ pcout

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

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

private

device eigenvectors

parallel message stream

◆ radValues

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

std::map<unsigned int, std::map<unsigned int, std::map<unsigned int, alglib::spline1dinterpolant> > > dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::radValues

private

◆ scfConverged

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

bool dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::scfConverged

private

@ nscf variables

◆ selectedDofsHanging

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

std::vector<bool> dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::selectedDofsHanging

private

◆ symmetryPtr

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

symmetryClass<FEOrder, FEOrderElectro, memorySpace>* dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::symmetryPtr

private

◆ this_mpi_process

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

const unsigned int dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::this_mpi_process

private

◆ waveFunctionsVector

template<unsigned int FEOrder, unsigned int FEOrderElectro, dftfe::utils::MemorySpace memorySpace>

std::vector<orbital> dftfe::dftClass< FEOrder, FEOrderElectro, memorySpace >::waveFunctionsVector

private

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

workspace/include/dft.h

Public Member Functions

Public Attributes

Private Member Functions

Private Attributes

Friends

Detailed Description

Constructor & Destructor Documentation

◆ dftClass()

◆ ~dftClass()

Member Function Documentation

◆ addAtomicRhoQuadValuesGradients()

◆ aposterioriMeshGenerate()

◆ applyHomogeneousDirichletBC()

◆ applyKerkerPreconditionerToTotalDensityResidual()

◆ applyMultipoleDirichletBC()

◆ applyPeriodicBCHigherOrderNodes()

◆ calculateNearestAtomDistances()

◆ calculateSmearedChargeWidths()

◆ clearRhoData()

◆ compute_fermienergy()

◆ compute_fermienergy_constraintMagnetization()

◆ compute_fermienergy_constraintMagnetization_purestate()

◆ compute_fermienergy_purestate()

◆ compute_ldos()

◆ compute_localizationLength()

◆ compute_rhoOut()

◆ compute_tdos()

◆ computeAndPrintKE()

◆ computeMaximumHighestOccupiedStateResidualNorm() [1/2]

◆ computeMaximumHighestOccupiedStateResidualNorm() [2/2]

◆ computeMultipoleMoments()

◆ computeOutputDensityDirectionalDerivative()

◆ computeResidualNodalData()

◆ computeResidualQuadData()

◆ computeRhoInitialGuessFromPSI()

◆ computeRhoNodalFirstOrderResponseFromPSIAndPSIPrime()

◆ computeRhoNodalFromPSI()

◆ computeRhoNodalMassVector()

◆ computeStress()

◆ computeTraceXtHX()

◆ computeTraceXtKX()

◆ computeVolume()

◆ computeVselfFieldGateauxDerFD()

◆ createMasterChargeIdToImageIdMaps()

◆ createpRefinedDofHandler()

◆ deformDomain()

◆ determineAtomsOfInterstPseudopotential()

◆ determineOrbitalFilling()

◆ fieldGradl2Norm()

◆ finalizeKohnShamDFTOperator()

◆ generateImageCharges()

◆ generateMPGrid()

◆ getAtomLocationsCart()

◆ getAtomLocationsFrac()

◆ getAtomNodeToChargeMap()

◆ getAtomTypes()

◆ getBasisOperationsElectroHost()

◆ getBasisOperationsElectroMemSpace()

◆ getBasisOperationsHost()

◆ getBasisOperationsMemSpace()

◆ getbCellNonTrivialAtomIds()

◆ getBLASWrapperHost()

◆ getBLASWrapperMemSpace()

◆ getBQuadValuesAllAtoms()

◆ getCell()

◆ getCellStress()

◆ getCellVolume()

◆ getConfiningPotential()

◆ getConstraintsVectorElectro()

◆ getDensityConstraint()

◆ getDensityDofHandlerIndex()

◆ getDensityInValues()

◆ getDensityOutValues()

◆ getDensityQuadratureId()

◆ getEigenValues()

◆ getEigenVectors()

◆ getEigenVectorsHost()

◆ getElectroDofHandlerIndex()

◆ getElectroQuadratureAxId()

◆ getElectroQuadratureRhsId()