dftfe::dftClass< memorySpace > Class Template Reference

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< 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
void	solveBands ()
	compute bands 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	trivialSolveForStress ()
void	computeOutputDensityDirectionalDerivative (distributedCPUVec< double > &v, distributedCPUVec< double > &vSpin0, 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< dftfe::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< dftfe::uInt > &	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 (dftfe::uInt inputNumElectrons)
elpaScalaManager *	getElpaScalaManager () const
chebyshevOrthogonalizedSubspaceIterationSolver *	getSubspaceIterationSolverHost ()
	Get the Ptr to Chebyshev solver in host.
void	kohnShamEigenSpaceCompute (const dftfe::uInt s, const dftfe::uInt kPointIndex, KohnShamDFTBaseOperator< 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.
KohnShamDFTBaseOperator< memorySpace > *	getKohnShamDFTBaseOperatorClass ()
	get the Ptr to the operator class ( Kohn Sham Base Operator)
dftfe::uInt	getDensityDofHandlerIndex ()
	get the index of the DoF Handler corresponding to
dftfe::uInt	getDensityQuadratureId ()
const std::vector< double > &	getKPointWeights () const
dftfe::uInt	getNumEigenValues () const
triangulationManager *	getTriangulationManager ()
const dealii::MatrixFree< 3, double > &	getMatrixFreeDataElectro () const
dealii::AffineConstraints< double > *	getDensityConstraint ()
dftfe::uInt	getElectroDofHandlerIndex () const
dftfe::uInt	getElectroQuadratureRhsId () const
dftfe::uInt	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 dftfe::uInt dofHandlerId, const dftfe::uInt quadratureId, const dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > &quadratureValueData, distributedCPUVec< double > &nodalField)
	l2 projection
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
dftfe::uInt	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< dftfe::uInt > > &	getbCellNonTrivialAtomIds () const
void	updatePRefinedConstraints ()
void	computeMultipoleMoments (const std::shared_ptr< dftfe::basis::FEBasisOperations< double, double, dftfe::utils::MemorySpace::HOST > > &basisOperationsPtr, const dftfe::uInt 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
dftfe::uInt	d_numEigenValues
	Number of Kohn-Sham eigen values to be computed.
dftfe::uInt	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	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	saveQuadratureData (const std::shared_ptr< dftfe::basis::FEBasisOperations< dataTypes::number, double, dftfe::utils::MemorySpace::HOST > > &basisOperationsPtr, const dftfe::uInt quadratureId, const dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > &quadratureValueData, const dftfe::uInt fieldDimension, const std::string &fieldName, const std::string &folderPath, const MPI_Comm &mpi_comm_parent, const MPI_Comm &mpi_comm_domain, const MPI_Comm &interpoolcomm, const MPI_Comm &interBandGroupComm)
	save data of quad points to checkpoint file. Used for restart calculations, nscf and bands.
void	loadQuadratureData (const std::shared_ptr< dftfe::basis::FEBasisOperations< dataTypes::number, double, dftfe::utils::MemorySpace::HOST > > &basisOperationsPtr, const dftfe::uInt quadratureId, dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > &quadratureValueData, const dftfe::uInt fieldDimension, const std::string &fieldName, const std::string &folderPath, const MPI_Comm &mpi_comm_parent, const MPI_Comm &mpi_comm_domain, const MPI_Comm &interpoolcomm, const MPI_Comm &interBandGroupComm)
	loads data from quad points of checkpoint file. Used for restart calculations, nscf and bands.
void	generateMPGrid ()
void	writeMesh (std::string meshFileName)
void	generateImageCharges (const double pspCutOff, std::vector< dftfe::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< dftfe::Int > &imageIds, const std::vector< std::vector< double > > &imagePositions, std::vector< std::vector< dftfe::Int > > &globalChargeIdToImageIdMap)
void	determineOrbitalFilling ()
dataTypes::number	computeTraceXtHX (dftfe::uInt numberWaveFunctionsEstimate)
double	computeTraceXtKX (dftfe::uInt 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	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	loadDensityFromQuadratureValues ()
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 (dftfe::uInt Z, dftfe::uInt n, dftfe::uInt l, dftfe::uInt &flag)
void	initLocalPseudoPotential (const dealii::DoFHandler< 3 > &_dofHandler, const dftfe::uInt lpspQuadratureId, const dealii::MatrixFree< 3, double > &_matrix_free_data, const dftfe::uInt _phiExtDofHandlerIndex, const dealii::AffineConstraints< double > &phiExtConstraintMatrix, const std::map< dealii::types::global_dof_index, dealii::Point< 3 > > &supportPoints, const vselfBinsManager &vselfBinManager, distributedCPUVec< double > &phiExt, std::map< dealii::CellId, std::vector< double > > &_pseudoValues, std::map< dftfe::uInt, 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 dftfe::uInt dofHandlerId, const dftfe::uInt quadratureId)
double	rhofieldInnerProduct (const dealii::MatrixFree< 3, double > &matrixFreeDataObject, const distributedCPUVec< double > &rhoNodalField1, const distributedCPUVec< double > &rhoNodalField2, const dftfe::uInt dofHandlerId, const dftfe::uInt 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 dftfe::uInt dofHandlerId, const dftfe::uInt 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 (kerkerSolverProblemWrapperClass &kerkerPreconditionedResidualSolverProblem, dealiiLinearSolver &CGSolver, distributedCPUVec< double > &residualRho, distributedCPUVec< double > &preCondTotalDensityResidualVector)
	Mixing schemes for mixing electron-density.
double	lowrankApproxScfDielectricMatrixInv (const dftfe::uInt scfIter)
double	lowrankApproxScfDielectricMatrixInvSpinPolarized (const dftfe::uInt 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::vector< dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > > &tauQuadValues, 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 (KohnShamDFTBaseOperator< memorySpace > &kohnShamDFTEigenOperator, chebyshevOrthogonalizedSubspaceIterationSolver &subspaceIterationSolver)
double	computeMaximumHighestOccupiedStateResidualNorm (const std::vector< std::vector< double > > &residualNormWaveFunctionsAllkPoints, const std::vector< std::vector< double > > &eigenValuesAllkPoints, const double _fermiEnergy, std::vector< double > &maxResidualsAllkPoints)
	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 dftfe::uInt highestState, std::vector< double > &maxResidualsAllkPoints)
	compute the maximum of the residual norm of the highest state of interest among all k points
void	kohnShamEigenSpaceFirstOrderDensityMatResponse (const dftfe::uInt s, const dftfe::uInt kPointIndex, KohnShamDFTBaseOperator< dftfe::utils::MemorySpace::HOST > &kohnShamDFTEigenOperator, elpaScalaManager &elpaScala)

Private Attributes
double	d_atomicRhoScalingFac
std::shared_ptr< excManager< memorySpace > >	d_excManagerPtr
dispersionCorrection	d_dispersionCorr
dftfe::uInt	numLevels
double	numElectrons
double	numElectronsUp
double	numElectronsDown
std::set< dftfe::uInt >	atomTypes
std::map< dftfe::uInt, dftfe::uInt >	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_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< dftfe::uInt >	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< dftfe::Int >	d_imageIds
std::vector< double >	d_imageCharges
std::vector< std::vector< double > >	d_imagePositions
std::vector< std::vector< dftfe::Int > >	d_globalChargeIdToImageIdMap
	globalChargeId to ImageChargeId Map
std::vector< dftfe::Int >	d_imageIdsTrunc
std::vector< double >	d_imageChargesTrunc
std::vector< std::vector< double > >	d_imagePositionsTrunc
std::vector< std::vector< dftfe::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< dftfe::Int > >	d_bQuadAtomIdsAllAtoms
	non-intersecting smeared charges atom ids of all atoms at quad points
std::map< dealii::CellId, std::vector< dftfe::Int > >	d_bQuadAtomIdsAllAtomsImages
std::map< dealii::CellId, std::vector< dftfe::uInt > >	d_bCellNonTrivialAtomIds
std::vector< std::map< dealii::CellId, std::vector< dftfe::uInt > > >	d_bCellNonTrivialAtomIdsBins
std::map< dealii::CellId, std::vector< dftfe::uInt > >	d_bCellNonTrivialAtomImageIds
std::vector< std::map< dealii::CellId, std::vector< dftfe::uInt > > >	d_bCellNonTrivialAtomImageIdsBins
const double	d_smearedChargeWidthMin = 0.4
	minimum smeared charge width
std::vector< orbital >	waveFunctionsVector
std::map< dftfe::uInt, std::map< dftfe::uInt, std::map< dftfe::uInt, alglib::spline1dinterpolant > > >	radValues
std::map< dftfe::uInt, std::map< dftfe::uInt, std::map< dftfe::uInt, double > > >	outerValues
triangulationManager	d_mesh
double	d_autoMeshMaxJacobianRatio
dftfe::uInt	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
dftfe::uInt	d_eigenDofHandlerIndex
dftfe::uInt	d_phiExtDofHandlerIndexElectro
dftfe::uInt	d_densityDofHandlerIndex
dftfe::uInt	d_densityDofHandlerIndexElectro
dftfe::uInt	d_nonPeriodicDensityDofHandlerIndexElectro
dftfe::uInt	d_baseDofHandlerIndexElectro
dftfe::uInt	d_smearedChargeQuadratureIdElectro
dftfe::uInt	d_nlpspQuadratureId
dftfe::uInt	d_lpspQuadratureId
dftfe::uInt	d_feOrderPlusOneQuadratureId
dftfe::uInt	d_lpspQuadratureIdElectro
dftfe::uInt	d_gllQuadratureId
dftfe::uInt	d_phiTotDofHandlerIndexElectro
dftfe::uInt	d_phiPrimeDofHandlerIndexElectro
dftfe::uInt	d_phiTotAXQuadratureIdElectro
dftfe::uInt	d_kerkerAXQuadratureIdElectro
dftfe::uInt	d_helmholtzDofHandlerIndexElectro
dftfe::uInt	d_binsStartDofHandlerIndexElectro
dftfe::uInt	d_densityQuadratureId
dftfe::uInt	d_densityQuadratureIdElectro
dftfe::uInt	d_sparsityPatternQuadratureId
dftfe::uInt	d_nOMPThreads
double	d_dftfeClassStartTime
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 dftfe::uInt	n_mpi_processes
const dftfe::uInt	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
std::shared_ptr< dftfe::groupSymmetryClass >	groupSymmetryPtr
std::shared_ptr< configurationalForceClass< memorySpace > >	d_configForcePtr
elpaScalaManager *	d_elpaScala
poissonSolverProblemWrapperClass	d_phiTotalSolverProblem
poissonSolverProblemWrapperClass	d_phiPrimeSolverProblem
bool	d_kohnShamDFTOperatorsInitialized
KohnShamDFTBaseOperator< 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
std::vector< distributedCPUVec< double > >	d_tauOutNodalValues
std::vector< dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > >	d_tauInQuadValues
std::vector< dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > >	d_tauOutQuadValues
std::vector< dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > >	d_tauResidualQuadValues
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
dftfe::uInt	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< dftfe::uInt, std::map< dealii::CellId, std::vector< double > > >	d_rhoAtomsValuesSeparate
std::map< dftfe::uInt, std::map< dealii::CellId, std::vector< double > > >	d_gradRhoAtomsValuesSeparate
std::map< dftfe::uInt, 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< dftfe::uInt, 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< dftfe::uInt, std::map< dealii::CellId, std::vector< double > > >	d_gradRhoCoreAtoms
std::map< dealii::CellId, std::vector< double > >	d_hessianRhoCore
std::map< dftfe::uInt, 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	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 >	d_kPointCoordinatesFrac
	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
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

Static Private Attributes
static constexpr double	d_tikhonovRegularizationConstantLRD = 1.0e-6

Detailed Description

template<dftfe::utils::MemorySpace memorySpace>
class dftfe::dftClass< 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<dftfe::utils::MemorySpace memorySpace>

dftfe::dftClass< 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<dftfe::utils::MemorySpace memorySpace>

dftfe::dftClass< memorySpace >::~dftClass

(

)

dftClass destructor

Member Function Documentation

addAtomicRhoQuadValuesGradients()

template<dftfe::utils::MemorySpace memorySpace>

void dftfe::dftClass< 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

applyHomogeneousDirichletBC()

template<dftfe::utils::MemorySpace memorySpace>

void dftfe::dftClass< 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<dftfe::utils::MemorySpace memorySpace>

void dftfe::dftClass< memorySpace >::applyKerkerPreconditionerToTotalDensityResidual ( kerkerSolverProblemWrapperClass & kerkerPreconditionedResidualSolverProblem, dealiiLinearSolver & CGSolver, distributedCPUVec< double > & residualRho, distributedCPUVec< double > & preCondTotalDensityResidualVector )

private

Mixing schemes for mixing electron-density.

applyMultipoleDirichletBC()

template<dftfe::utils::MemorySpace memorySpace>

void dftfe::dftClass< 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<dftfe::utils::MemorySpace memorySpace>

void dftfe::dftClass< 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<dftfe::utils::MemorySpace memorySpace>

void dftfe::dftClass< memorySpace >::calculateNearestAtomDistances ( )

private

a

calculateSmearedChargeWidths()

template<dftfe::utils::MemorySpace memorySpace>

void dftfe::dftClass< memorySpace >::calculateSmearedChargeWidths ( )

private

a

clearRhoData()

template<dftfe::utils::MemorySpace memorySpace>

void dftfe::dftClass< memorySpace >::clearRhoData ( )

private

compute_fermienergy()

template<dftfe::utils::MemorySpace memorySpace>

void dftfe::dftClass< 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<dftfe::utils::MemorySpace memorySpace>

void dftfe::dftClass< 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<dftfe::utils::MemorySpace memorySpace>

void dftfe::dftClass< 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<dftfe::utils::MemorySpace memorySpace>

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

find HOMO eigenvalue for pure state

compute_ldos()

template<dftfe::utils::MemorySpace memorySpace>

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

private

compute_localizationLength()

template<dftfe::utils::MemorySpace memorySpace>

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

private

compute localization length

compute_rhoOut()

template<dftfe::utils::MemorySpace memorySpace>

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

private

Computes output electron-density from wavefunctions.

compute_tdos()

template<dftfe::utils::MemorySpace memorySpace>

void dftfe::dftClass< 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<dftfe::utils::MemorySpace memorySpace>

double dftfe::dftClass< memorySpace >::computeAndPrintKE

(

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

kineticEnergyDensityValues

)

Computes the kinetic energy.

computeMaximumHighestOccupiedStateResidualNorm() [1/2]

template<dftfe::utils::MemorySpace memorySpace>

double dftfe::dftClass< memorySpace >::computeMaximumHighestOccupiedStateResidualNorm ( const std::vector< std::vector< double > > & residualNormWaveFunctionsAllkPoints, const std::vector< std::vector< double > > & eigenValuesAllkPoints, const dftfe::uInt highestState, std::vector< double > & maxResidualsAllkPoints )

private

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

computeMaximumHighestOccupiedStateResidualNorm() [2/2]

template<dftfe::utils::MemorySpace memorySpace>

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

private

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

computeMultipoleMoments()

template<dftfe::utils::MemorySpace memorySpace>

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

computeOutputDensityDirectionalDerivative()

template<dftfe::utils::MemorySpace memorySpace>

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

computeResidualNodalData()

template<dftfe::utils::MemorySpace memorySpace>

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

computeResidualQuadData()

template<dftfe::utils::MemorySpace memorySpace>

double dftfe::dftClass< 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<dftfe::utils::MemorySpace memorySpace>

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

private

computeRhoNodalFirstOrderResponseFromPSIAndPSIPrime()

template<dftfe::utils::MemorySpace memorySpace>

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

private

computeRhoNodalFromPSI()

template<dftfe::utils::MemorySpace memorySpace>

void dftfe::dftClass< memorySpace >::computeRhoNodalFromPSI ( )

private

computes density nodal data from wavefunctions

computeRhoNodalMassVector()

template<dftfe::utils::MemorySpace memorySpace>

void dftfe::dftClass< memorySpace >::computeRhoNodalMassVector

(

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

massVec

)

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

computeTraceXtHX()

template<dftfe::utils::MemorySpace memorySpace>

dataTypes::number dftfe::dftClass< memorySpace >::computeTraceXtHX ( dftfe::uInt numberWaveFunctionsEstimate )

private

computeTraceXtKX()

template<dftfe::utils::MemorySpace memorySpace>

double dftfe::dftClass< memorySpace >::computeTraceXtKX ( dftfe::uInt numberWaveFunctionsEstimate )

private

computeVolume()

template<dftfe::utils::MemorySpace memorySpace>

double dftfe::dftClass< memorySpace >::computeVolume ( const dealii::DoFHandler< 3 > & _dofHandler )

private

Computes the volume of the domain.

computeVselfFieldGateauxDerFD()

template<dftfe::utils::MemorySpace memorySpace>

void dftfe::dftClass< memorySpace >::computeVselfFieldGateauxDerFD ( )

private

Compute Gateaux derivative of vself field in bins with respect to affine strain tensor components

createMasterChargeIdToImageIdMaps()

template<dftfe::utils::MemorySpace memorySpace>

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

private

createpRefinedDofHandler()

template<dftfe::utils::MemorySpace memorySpace>

void dftfe::dftClass< 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<dftfe::utils::MemorySpace memorySpace>

void dftfe::dftClass< 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.

determineOrbitalFilling()

template<dftfe::utils::MemorySpace memorySpace>

void dftfe::dftClass< memorySpace >::determineOrbitalFilling ( )

private

fieldGradl2Norm()

template<dftfe::utils::MemorySpace memorySpace>

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

private

finalizeKohnShamDFTOperator()

template<dftfe::utils::MemorySpace memorySpace>

void dftfe::dftClass< memorySpace >::finalizeKohnShamDFTOperator

(

)

generateImageCharges()

template<dftfe::utils::MemorySpace memorySpace>

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

private

creates datastructures related to periodic image charges

generateMPGrid()

template<dftfe::utils::MemorySpace memorySpace>

void dftfe::dftClass< memorySpace >::generateMPGrid ( )

private

getAtomLocationsCart()

template<dftfe::utils::MemorySpace memorySpace>

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

virtual

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

Implements dftfe::dftBase.

getAtomLocationsFrac()

template<dftfe::utils::MemorySpace memorySpace>

const std::vector< std::vector< double > > & dftfe::dftClass< 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<dftfe::utils::MemorySpace memorySpace>

std::map< dealii::types::global_dof_index, double > & dftfe::dftClass< memorySpace >::getAtomNodeToChargeMap

(

)

map of atom node number and atomic weight

getAtomTypes()

template<dftfe::utils::MemorySpace memorySpace>

const std::set< dftfe::uInt > & dftfe::dftClass< memorySpace >::getAtomTypes ( ) const

virtual

Gets the current atom types from dftClass.

Implements dftfe::dftBase.

getBasisOperationsElectroHost()

template<dftfe::utils::MemorySpace memorySpace>

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

(

)

getBasisOperationsElectroMemSpace()

template<dftfe::utils::MemorySpace memorySpace>

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

(

)

getBasisOperationsHost()

template<dftfe::utils::MemorySpace memorySpace>

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

(

)

getBasisOperationsMemSpace()

template<dftfe::utils::MemorySpace memorySpace>

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

(

)

getbCellNonTrivialAtomIds()

template<dftfe::utils::MemorySpace memorySpace>

const std::map< dealii::CellId, std::vector< dftfe::uInt > > & dftfe::dftClass< memorySpace >::getbCellNonTrivialAtomIds

(

)

const

getBLASWrapperHost()

template<dftfe::utils::MemorySpace memorySpace>

std::shared_ptr< dftfe::linearAlgebra::BLASWrapper< dftfe::utils::MemorySpace::HOST > > dftfe::dftClass< memorySpace >::getBLASWrapperHost

(

)

getBLASWrapperMemSpace()

template<dftfe::utils::MemorySpace memorySpace>

std::shared_ptr< dftfe::linearAlgebra::BLASWrapper< memorySpace > > dftfe::dftClass< memorySpace >::getBLASWrapperMemSpace

(

)

getBQuadValuesAllAtoms()

template<dftfe::utils::MemorySpace memorySpace>

std::map< dealii::CellId, std::vector< double > > & dftfe::dftClass< memorySpace >::getBQuadValuesAllAtoms

(

)

non-intersecting smeared charges of all atoms at quad points

getCell()

template<dftfe::utils::MemorySpace memorySpace>

const std::vector< std::vector< double > > & dftfe::dftClass< 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<dftfe::utils::MemorySpace memorySpace>

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

virtual

Gets the current cell stress from dftClass.

Implements dftfe::dftBase.

getCellVolume()

template<dftfe::utils::MemorySpace memorySpace>

double dftfe::dftClass< memorySpace >::getCellVolume ( ) const

virtual

Gets the current cell volume.

Implements dftfe::dftBase.

getConfiningPotential()

template<dftfe::utils::MemorySpace memorySpace>

const expConfiningPotential & dftfe::dftClass< memorySpace >::getConfiningPotential

(

)

const

getConstraintsVectorElectro()

template<dftfe::utils::MemorySpace memorySpace>

const dealii::AffineConstraints< double > * dftfe::dftClass< memorySpace >::getConstraintsVectorElectro

(

)

getDensityConstraint()

template<dftfe::utils::MemorySpace memorySpace>

dealii::AffineConstraints< double > * dftfe::dftClass< memorySpace >::getDensityConstraint

(

)

getDensityDofHandlerIndex()

template<dftfe::utils::MemorySpace memorySpace>

dftfe::uInt dftfe::dftClass< memorySpace >::getDensityDofHandlerIndex

(

)

get the index of the DoF Handler corresponding to

getDensityInValues()

template<dftfe::utils::MemorySpace memorySpace>

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

(

)

getDensityOutValues()

template<dftfe::utils::MemorySpace memorySpace>

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

(

)

getDensityQuadratureId()

template<dftfe::utils::MemorySpace memorySpace>

dftfe::uInt dftfe::dftClass< memorySpace >::getDensityQuadratureId

(

)

getEigenValues()

template<dftfe::utils::MemorySpace memorySpace>

const std::vector< std::vector< double > > & dftfe::dftClass< memorySpace >::getEigenValues

(

)

const

Get reference to the eigen values.

getEigenVectors()

template<dftfe::utils::MemorySpace memorySpace>

const dftfe::utils::MemoryStorage< dataTypes::number, memorySpace > & dftfe::dftClass< memorySpace >::getEigenVectors

(

)

const

Get reference the memorySpace templated eigen vectors.

getEigenVectorsHost()

template<dftfe::utils::MemorySpace memorySpace>

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

(

)

const

Get reference the host eigen vectors.

getElectroDofHandlerIndex()

template<dftfe::utils::MemorySpace memorySpace>

dftfe::uInt dftfe::dftClass< memorySpace >::getElectroDofHandlerIndex

(

)

const

getElectroQuadratureAxId()

template<dftfe::utils::MemorySpace memorySpace>

dftfe::uInt dftfe::dftClass< memorySpace >::getElectroQuadratureAxId

(

)

const

getElectroQuadratureRhsId()

template<dftfe::utils::MemorySpace memorySpace>

dftfe::uInt dftfe::dftClass< memorySpace >::getElectroQuadratureRhsId

(

)

const

getElpaScalaManager()

template<dftfe::utils::MemorySpace memorySpace>

elpaScalaManager * dftfe::dftClass< memorySpace >::getElpaScalaManager

(

)

const

getEntropicEnergy()

template<dftfe::utils::MemorySpace memorySpace>

double dftfe::dftClass< memorySpace >::getEntropicEnergy ( ) const

virtual

Implements dftfe::dftBase.

getFermiEnergy()

template<dftfe::utils::MemorySpace memorySpace>

double dftfe::dftClass< memorySpace >::getFermiEnergy

(

)

const

Get the value of fermi energy.

getForceonAtoms()

template<dftfe::utils::MemorySpace memorySpace>

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

virtual

Gets the current atomic forces from dftClass.

Implements dftfe::dftBase.

getFreeEnergy()

template<dftfe::utils::MemorySpace memorySpace>

double dftfe::dftClass< memorySpace >::getFreeEnergy ( ) const

virtual

Implements dftfe::dftBase.

getHubbardClassPtr()

template<dftfe::utils::MemorySpace memorySpace>

std::shared_ptr< hubbard< dataTypes::number, memorySpace > > dftfe::dftClass< memorySpace >::getHubbardClassPtr

(

)

Returns the shared ptr to hubbard class.

getImageAtomIDs()

template<dftfe::utils::MemorySpace memorySpace>

const std::vector< dftfe::Int > & dftfe::dftClass< memorySpace >::getImageAtomIDs ( ) const

virtual

Gets the current image atom ids from dftClass.

Implements dftfe::dftBase.

getImageAtomLocationsCart()

template<dftfe::utils::MemorySpace memorySpace>

const std::vector< std::vector< double > > & dftfe::dftClass< memorySpace >::getImageAtomLocationsCart ( ) const

virtual

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

Implements dftfe::dftBase.

getInternalEnergy()

template<dftfe::utils::MemorySpace memorySpace>

double dftfe::dftClass< memorySpace >::getInternalEnergy ( ) const

virtual

Implements dftfe::dftBase.

getKohnShamDFTBaseOperatorClass()

template<dftfe::utils::MemorySpace memorySpace>

KohnShamDFTBaseOperator< memorySpace > * dftfe::dftClass< memorySpace >::getKohnShamDFTBaseOperatorClass

(

)

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

getKPointWeights()

template<dftfe::utils::MemorySpace memorySpace>

const std::vector< double > & dftfe::dftClass< memorySpace >::getKPointWeights

(

)

const

getLocalDofIndicesImag()

template<dftfe::utils::MemorySpace memorySpace>

const std::vector< dealii::types::global_dof_index > & dftfe::dftClass< memorySpace >::getLocalDofIndicesImag

(

)

const

Get local dofs global indices imag.

getLocalDofIndicesReal()

template<dftfe::utils::MemorySpace memorySpace>

const std::vector< dealii::types::global_dof_index > & dftfe::dftClass< memorySpace >::getLocalDofIndicesReal

(

)

const

Get local dofs global indices real.

getLocalProcDofIndicesImag()

template<dftfe::utils::MemorySpace memorySpace>

const std::vector< dealii::types::global_dof_index > & dftfe::dftClass< memorySpace >::getLocalProcDofIndicesImag

(

)

const

Get local dofs local proc indices imag.

getLocalProcDofIndicesReal()

template<dftfe::utils::MemorySpace memorySpace>

const std::vector< dealii::types::global_dof_index > & dftfe::dftClass< memorySpace >::getLocalProcDofIndicesReal

(

)

const

Get local dofs local proc indices real.

getLocalVselfs()

template<dftfe::utils::MemorySpace memorySpace>

const std::vector< std::vector< double > > & dftfe::dftClass< memorySpace >::getLocalVselfs

(

)

const

getMatrixFreeData()

template<dftfe::utils::MemorySpace memorySpace>

const dealii::MatrixFree< 3, double > & dftfe::dftClass< memorySpace >::getMatrixFreeData

(

)

const

Get matrix free data object.

getMatrixFreeDataElectro()

template<dftfe::utils::MemorySpace memorySpace>

const dealii::MatrixFree< 3, double > & dftfe::dftClass< memorySpace >::getMatrixFreeDataElectro

(

)

const

getMPIDomain()

template<dftfe::utils::MemorySpace memorySpace>

const MPI_Comm & dftfe::dftClass< memorySpace >::getMPIDomain ( ) const

overridevirtual

Implements dftfe::dftBase.

getMPIInterBand()

template<dftfe::utils::MemorySpace memorySpace>

const MPI_Comm & dftfe::dftClass< memorySpace >::getMPIInterBand ( ) const

overridevirtual

Implements dftfe::dftBase.

getMPIInterPool()

template<dftfe::utils::MemorySpace memorySpace>

const MPI_Comm & dftfe::dftClass< memorySpace >::getMPIInterPool ( ) const

overridevirtual

Implements dftfe::dftBase.

getMPIParent()

template<dftfe::utils::MemorySpace memorySpace>

const MPI_Comm & dftfe::dftClass< memorySpace >::getMPIParent ( ) const

overridevirtual

Implements dftfe::dftBase.

getNearestAtomDistance()

template<dftfe::utils::MemorySpace memorySpace>

const std::vector< double > & dftfe::dftClass< memorySpace >::getNearestAtomDistance

(

)

const

Gets the nearest atom distance for each atom.

getNumEigenValues()

template<dftfe::utils::MemorySpace memorySpace>

dftfe::uInt dftfe::dftClass< memorySpace >::getNumEigenValues

(

)

const

getNumElectrons()

template<dftfe::utils::MemorySpace memorySpace>

double dftfe::dftClass< memorySpace >::getNumElectrons

(

)

const

Get the number of electrons.

getParametersObject()

template<dftfe::utils::MemorySpace memorySpace>

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

virtual

Get reference to dftParameters object.

Implements dftfe::dftBase.

getPseudoVLoc()

template<dftfe::utils::MemorySpace memorySpace>

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

(

)

const

return the pseudo potential field

getRhoNodalOut()

template<dftfe::utils::MemorySpace memorySpace>

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

virtual

Implements dftfe::dftBase.

getRhoNodalSplitOut()

template<dftfe::utils::MemorySpace memorySpace>

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

virtual

Implements dftfe::dftBase.

getSmearedChargeQuadratureIdElectro()

template<dftfe::utils::MemorySpace memorySpace>

dftfe::uInt dftfe::dftClass< memorySpace >::getSmearedChargeQuadratureIdElectro

(

)

getSubspaceIterationSolverHost()

template<dftfe::utils::MemorySpace memorySpace>

chebyshevOrthogonalizedSubspaceIterationSolver * dftfe::dftClass< memorySpace >::getSubspaceIterationSolverHost

(

)

Get the Ptr to Chebyshev solver in host.

getTotalChargeforRhoSplit()

template<dftfe::utils::MemorySpace memorySpace>

double dftfe::dftClass< memorySpace >::getTotalChargeforRhoSplit ( )

virtual

Implements dftfe::dftBase.

getTriangulationManager()

template<dftfe::utils::MemorySpace memorySpace>

triangulationManager * dftfe::dftClass< memorySpace >::getTriangulationManager

(

)

init()

template<dftfe::utils::MemorySpace memorySpace>

void dftfe::dftClass< memorySpace >::init ( )

virtual

Does KSDFT problem pre-processing steps including mesh generation calls.

Implements dftfe::dftBase.

initAtomicRho()

template<dftfe::utils::MemorySpace memorySpace>

void dftfe::dftClass< memorySpace >::initAtomicRho ( )

private

initBoundaryConditions()

template<dftfe::utils::MemorySpace memorySpace>

void dftfe::dftClass< memorySpace >::initBoundaryConditions ( const bool recomputeBasisData = true, const bool meshOnlyDeformed = false, const bool vselfPerturbationUpdateForStress = false )

private

initCoreRho()

template<dftfe::utils::MemorySpace memorySpace>

void dftfe::dftClass< memorySpace >::initCoreRho ( )

private

initElectronicFields()

template<dftfe::utils::MemorySpace memorySpace>

void dftfe::dftClass< memorySpace >::initElectronicFields ( )

private

initHubbardOperator()

template<dftfe::utils::MemorySpace memorySpace>

void dftfe::dftClass< memorySpace >::initHubbardOperator ( )

private

Checks if the Exc functional requires Hubbard correction and sets up the Hubbard class if required.

initializeKohnShamDFTOperator()

template<dftfe::utils::MemorySpace memorySpace>

void dftfe::dftClass< memorySpace >::initializeKohnShamDFTOperator

(

const bool

initializeCublas = true

)

initImageChargesUpdateKPoints()

template<dftfe::utils::MemorySpace memorySpace>

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

private

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

initLocalPseudoPotential()

template<dftfe::utils::MemorySpace memorySpace>

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

private

initNoRemesh()

template<dftfe::utils::MemorySpace memorySpace>

void dftfe::dftClass< 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.

initpRefinedObjects()

template<dftfe::utils::MemorySpace memorySpace>

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

private

initPseudoPotentialAll()

template<dftfe::utils::MemorySpace memorySpace>

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

private

initRho()

template<dftfe::utils::MemorySpace memorySpace>

void dftfe::dftClass< memorySpace >::initRho ( )

private

initUnmovedTriangulation()

template<dftfe::utils::MemorySpace memorySpace>

void dftfe::dftClass< 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

isHubbardCorrectionsUsed()

template<dftfe::utils::MemorySpace memorySpace>

bool dftfe::dftClass< memorySpace >::isHubbardCorrectionsUsed

(

)

Function to check if hubbard corrections is being used.

kohnShamEigenSpaceCompute()

template<dftfe::utils::MemorySpace memorySpace>

void dftfe::dftClass< memorySpace >::kohnShamEigenSpaceCompute	(	const dftfe::uInt	s,
		const dftfe::uInt	kPointIndex,
		KohnShamDFTBaseOperator< 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.

kohnShamEigenSpaceFirstOrderDensityMatResponse()

template<dftfe::utils::MemorySpace memorySpace>

void dftfe::dftClass< memorySpace >::kohnShamEigenSpaceFirstOrderDensityMatResponse ( const dftfe::uInt s, const dftfe::uInt kPointIndex, KohnShamDFTBaseOperator< dftfe::utils::MemorySpace::HOST > & kohnShamDFTEigenOperator, elpaScalaManager & elpaScala )

private

l2ProjectionQuadDensityMinusAtomicDensity()

template<dftfe::utils::MemorySpace memorySpace>

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

private

l2 projection

l2ProjectionQuadToNodal()

template<dftfe::utils::MemorySpace memorySpace>

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

l2 projection

loadDensityFromQuadratureValues()

template<dftfe::utils::MemorySpace memorySpace>

void dftfe::dftClass< memorySpace >::loadDensityFromQuadratureValues ( )

private

loadPSIFiles()

template<dftfe::utils::MemorySpace memorySpace>

void dftfe::dftClass< memorySpace >::loadPSIFiles ( dftfe::uInt Z, dftfe::uInt n, dftfe::uInt l, dftfe::uInt & flag )

private

loadQuadratureData()

template<dftfe::utils::MemorySpace memorySpace>

void dftfe::dftClass< memorySpace >::loadQuadratureData ( const std::shared_ptr< dftfe::basis::FEBasisOperations< dataTypes::number, double, dftfe::utils::MemorySpace::HOST > > & basisOperationsPtr, const dftfe::uInt quadratureId, dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > & quadratureValueData, const dftfe::uInt fieldDimension, const std::string & fieldName, const std::string & folderPath, const MPI_Comm & mpi_comm_parent, const MPI_Comm & mpi_comm_domain, const MPI_Comm & interpoolcomm, const MPI_Comm & interBandGroupComm )

private

loads data from quad points of checkpoint file. Used for restart calculations, nscf and bands.

Parameters

[in]	basisOperationsPtr	basisoperationsPtr object
[in]	quadratureId	quadrature Id of quad point used in checkpoint file
[out]	quadratureValueData	quadrature data of field that is to be loaded
[in]	fieldDimension	dimension of field.
[in]	fieldName	file name containing checkpoint data
[in]	folderPath	restart folder name
[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

loadTriaInfoAndRhoNodalData()

template<dftfe::utils::MemorySpace memorySpace>

void dftfe::dftClass< memorySpace >::loadTriaInfoAndRhoNodalData ( )

private

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

locateAtomCoreNodes()

template<dftfe::utils::MemorySpace memorySpace>

void dftfe::dftClass< 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<dftfe::utils::MemorySpace memorySpace>

void dftfe::dftClass< 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<dftfe::utils::MemorySpace memorySpace>

double dftfe::dftClass< memorySpace >::lowrankApproxScfDielectricMatrixInv ( const dftfe::uInt scfIter )

private

lowrankApproxScfDielectricMatrixInvSpinPolarized()

template<dftfe::utils::MemorySpace memorySpace>

double dftfe::dftClass< memorySpace >::lowrankApproxScfDielectricMatrixInvSpinPolarized ( const dftfe::uInt scfIter )

private

moveMeshToAtoms()

template<dftfe::utils::MemorySpace memorySpace>

void dftfe::dftClass< 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

noRemeshRhoDataInit()

template<dftfe::utils::MemorySpace memorySpace>

void dftfe::dftClass< memorySpace >::noRemeshRhoDataInit ( )

private

normalizeAtomicRhoQuadValues()

template<dftfe::utils::MemorySpace memorySpace>

void dftfe::dftClass< memorySpace >::normalizeAtomicRhoQuadValues ( )

private

normalize the electron density

normalizeRhoInQuadValues()

template<dftfe::utils::MemorySpace memorySpace>

void dftfe::dftClass< memorySpace >::normalizeRhoInQuadValues ( )

private

normalize the input electron density

normalizeRhoMagInInitialGuessQuadValues()

template<dftfe::utils::MemorySpace memorySpace>

void dftfe::dftClass< memorySpace >::normalizeRhoMagInInitialGuessQuadValues ( )

private

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

normalizeRhoOutQuadValues()

template<dftfe::utils::MemorySpace memorySpace>

void dftfe::dftClass< memorySpace >::normalizeRhoOutQuadValues ( )

private

normalize the output total electron density in each scf

nscf()

template<dftfe::utils::MemorySpace memorySpace>

void dftfe::dftClass< memorySpace >::nscf ( KohnShamDFTBaseOperator< memorySpace > & kohnShamDFTEigenOperator, chebyshevOrthogonalizedSubspaceIterationSolver & subspaceIterationSolver )

private

outputDensity()

template<dftfe::utils::MemorySpace memorySpace>

void dftfe::dftClass< memorySpace >::outputDensity ( )

private

write electron density solution fields

outputWfc()

template<dftfe::utils::MemorySpace memorySpace>

void dftfe::dftClass< memorySpace >::outputWfc

(

const std::string

outputFileName = "wfcOutput"

)

write wavefunction solution fields

projectPreviousGroundStateRho()

template<dftfe::utils::MemorySpace memorySpace>

void dftfe::dftClass< 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<dftfe::utils::MemorySpace memorySpace>

void dftfe::dftClass< memorySpace >::readkPointData

(

)

readPSI()

template<dftfe::utils::MemorySpace memorySpace>

void dftfe::dftClass< memorySpace >::readPSI ( )

private

readPSIRadialValues()

template<dftfe::utils::MemorySpace memorySpace>

void dftfe::dftClass< memorySpace >::readPSIRadialValues ( )

private

recomputeKPointCoordinates()

template<dftfe::utils::MemorySpace memorySpace>

void dftfe::dftClass< 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<dftfe::utils::MemorySpace memorySpace>

void dftfe::dftClass< memorySpace >::reInitializeKohnShamDFTOperator

(

)

resetRhoNodalIn()

template<dftfe::utils::MemorySpace memorySpace>

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

virtual

Implements dftfe::dftBase.

resetRhoNodalSplitIn()

template<dftfe::utils::MemorySpace memorySpace>

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

virtual

Implements dftfe::dftBase.

rhofieldInnerProduct()

template<dftfe::utils::MemorySpace memorySpace>

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

private

rhofieldl2Norm()

template<dftfe::utils::MemorySpace memorySpace>

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

private

run()

template<dftfe::utils::MemorySpace memorySpace>

void dftfe::dftClass< memorySpace >::run ( )

virtual

FIXME: legacy call, move to main.cc.

Implements dftfe::dftBase.

runFunctionalTest()

template<dftfe::utils::MemorySpace memorySpace>

void dftfe::dftClass< memorySpace >::runFunctionalTest

(

)

saveQuadratureData()

template<dftfe::utils::MemorySpace memorySpace>

void dftfe::dftClass< memorySpace >::saveQuadratureData ( const std::shared_ptr< dftfe::basis::FEBasisOperations< dataTypes::number, double, dftfe::utils::MemorySpace::HOST > > & basisOperationsPtr, const dftfe::uInt quadratureId, const dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > & quadratureValueData, const dftfe::uInt fieldDimension, const std::string & fieldName, const std::string & folderPath, const MPI_Comm & mpi_comm_parent, const MPI_Comm & mpi_comm_domain, const MPI_Comm & interpoolcomm, const MPI_Comm & interBandGroupComm )

private

save data of quad points to checkpoint file. Used for restart calculations, nscf and bands.

Parameters

[in]	basisOperationsPtr	basisoperationsPtr object
[in]	quadratureId	quadrature Id of quad point used in checkpoint file
[out]	quadratureValueData	quadrature data of field that is to be saved
[in]	fieldDimension	dimension of field.
[in]	fieldName	file name of checkpoint data to be saved
[in]	folderPath	restart folder name
[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

saveTriaInfoAndRhoNodalData()

template<dftfe::utils::MemorySpace memorySpace>

void dftfe::dftClass< memorySpace >::saveTriaInfoAndRhoNodalData ( )

private

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

set()

template<dftfe::utils::MemorySpace memorySpace>

void dftfe::dftClass< 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<dftfe::utils::MemorySpace memorySpace>

void dftfe::dftClass< memorySpace >::setNumElectrons

(

dftfe::uInt

inputNumElectrons

)

solve()

template<dftfe::utils::MemorySpace memorySpace>

std::tuple< bool, double > dftfe::dftClass< 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.

solveBands()

template<dftfe::utils::MemorySpace memorySpace>

void dftfe::dftClass< memorySpace >::solveBands

(

)

compute bands without solving the SCF iteration

solveNoSCF()

template<dftfe::utils::MemorySpace memorySpace>

void dftfe::dftClass< memorySpace >::solveNoSCF

(

)

compute approximation to ground-state without solving the SCF iteration

totalCharge() [1/4]

template<dftfe::utils::MemorySpace memorySpace>

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

private

totalCharge() [2/4]

template<dftfe::utils::MemorySpace memorySpace>

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

private

Computes total charge by integrating the electron-density.

totalCharge() [3/4]

template<dftfe::utils::MemorySpace memorySpace>

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

private

totalCharge() [4/4]

template<dftfe::utils::MemorySpace memorySpace>

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

private

totalMagnetization()

template<dftfe::utils::MemorySpace memorySpace>

void dftfe::dftClass< 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<dftfe::utils::MemorySpace memorySpace>

void dftfe::dftClass< memorySpace >::trivialSolveForStress ( )

virtual

Implements dftfe::dftBase.

updateAtomPositionsAndMoveMesh()

template<dftfe::utils::MemorySpace memorySpace>

void dftfe::dftClass< 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<dftfe::utils::MemorySpace memorySpace>

void dftfe::dftClass< 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::vector< dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > > & tauQuadValues, 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<dftfe::utils::MemorySpace memorySpace>

void dftfe::dftClass< memorySpace >::updatePRefinedConstraints

(

)

writeBands()

template<dftfe::utils::MemorySpace memorySpace>

void dftfe::dftClass< memorySpace >::writeBands ( )

private

write the KS eigen values for given BZ sampling/path

writeDomainAndAtomCoordinates() [1/2]

template<dftfe::utils::MemorySpace memorySpace>

void dftfe::dftClass< memorySpace >::writeDomainAndAtomCoordinates ( )

virtual

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

Implements dftfe::dftBase.

writeDomainAndAtomCoordinates() [2/2]

template<dftfe::utils::MemorySpace memorySpace>

void dftfe::dftClass< memorySpace >::writeDomainAndAtomCoordinates ( const std::string Path ) const

virtual

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.

Parameters

[in]

Path

The folder path to store the atom coordinates required during restart.

Implements dftfe::dftBase.

writeGSElectronDensity()

template<dftfe::utils::MemorySpace memorySpace>

virtual void dftfe::dftClass< memorySpace >::writeGSElectronDensity ( const std::string Path ) const

virtual

writes quadrature grid information and associated spin-up and spin-down electron-density for post-processing

Parameters

[in]

Path

The folder path to store the atomistics data.

Implements dftfe::dftBase.

writeMesh() [1/2]

template<dftfe::utils::MemorySpace memorySpace>

void dftfe::dftClass< memorySpace >::writeMesh ( )

virtual

Writes inital density and mesh to file.

Implements dftfe::dftBase.

writeMesh() [2/2]

template<dftfe::utils::MemorySpace memorySpace>

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

private

writeStructureEnergyForcesDataPostProcess()

template<dftfe::utils::MemorySpace memorySpace>

void dftfe::dftClass< 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.

Parameters

[in]

Path

The folder path to store the atomistics data.

Implements dftfe::dftBase.

Member Data Documentation

a0

template<dftfe::utils::MemorySpace memorySpace>

std::vector<double> dftfe::dftClass< memorySpace >::a0

private

atomLocations

template<dftfe::utils::MemorySpace memorySpace>

std::vector<std::vector<double> > dftfe::dftClass< memorySpace >::atomLocations

private

FIXME: remove atom type atributes from atomLocations.

atomLocationsFractional

template<dftfe::utils::MemorySpace memorySpace>

std::vector<std::vector<double> > dftfe::dftClass< memorySpace >::atomLocationsFractional

private

atomTypes

template<dftfe::utils::MemorySpace memorySpace>

std::set<dftfe::uInt> dftfe::dftClass< memorySpace >::atomTypes

private

bLow

template<dftfe::utils::MemorySpace memorySpace>

std::vector<double> dftfe::dftClass< memorySpace >::bLow

private

computing_timer

template<dftfe::utils::MemorySpace memorySpace>

dealii::TimerOutput dftfe::dftClass< memorySpace >::computing_timer

private

compute-time logger

computingTimerStandard

template<dftfe::utils::MemorySpace memorySpace>

dealii::TimerOutput dftfe::dftClass< memorySpace >::computingTimerStandard

private

constraintsNone

template<dftfe::utils::MemorySpace memorySpace>

dealii::AffineConstraints<double> dftfe::dftClass< memorySpace >::constraintsNone

private

constraintsNoneDataInfo

template<dftfe::utils::MemorySpace memorySpace>

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

constraintsNoneEigen

template<dftfe::utils::MemorySpace memorySpace>

dealii::AffineConstraints<double> dftfe::dftClass< memorySpace >::constraintsNoneEigen

private

constraintsNoneEigenDataInfo

template<dftfe::utils::MemorySpace memorySpace>

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

private

constraint Matrices object which is used to store dealii constraint matrix information using STL vectors. The relevant dealii constraint matrix has hanging node constraints and periodic constraints(for periodic problems) used in eigen solve

d_affineTransformMesh

template<dftfe::utils::MemorySpace memorySpace>

meshMovementAffineTransform dftfe::dftClass< memorySpace >::d_affineTransformMesh

private

affine transformation object

d_atomCenteredOrbitalsPostProcessingPtr

template<dftfe::utils::MemorySpace memorySpace>

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

private

d_atomicRhoScalingFac

template<dftfe::utils::MemorySpace memorySpace>

double dftfe::dftClass< memorySpace >::d_atomicRhoScalingFac

private

d_atomLocationsAutoMesh

template<dftfe::utils::MemorySpace memorySpace>

std::vector<std::vector<double> > dftfe::dftClass< memorySpace >::d_atomLocationsAutoMesh

private

d_atomNodeIdToChargeMap

template<dftfe::utils::MemorySpace memorySpace>

std::map<dealii::types::global_dof_index, double> dftfe::dftClass< memorySpace >::d_atomNodeIdToChargeMap

private

map of atom node number and atomic weight

d_atomsDisplacementsGaussianRead

template<dftfe::utils::MemorySpace memorySpace>

std::vector<dealii::Tensor<1, 3, double> > dftfe::dftClass< memorySpace >::d_atomsDisplacementsGaussianRead

private

Gaussian displacements of atoms read from file.

d_atomTypeAtributes

template<dftfe::utils::MemorySpace memorySpace>

std::map<dftfe::uInt, dftfe::uInt> dftfe::dftClass< memorySpace >::d_atomTypeAtributes

private

FIXME: eventually it should be a map of atomic number to struct- {valence number, mesh input etc}

d_autoMesh

template<dftfe::utils::MemorySpace memorySpace>

dftfe::uInt dftfe::dftClass< memorySpace >::d_autoMesh

private

d_autoMeshMaxJacobianRatio

template<dftfe::utils::MemorySpace memorySpace>

double dftfe::dftClass< memorySpace >::d_autoMeshMaxJacobianRatio

private

d_auxDensityMatrixXCInPtr

template<dftfe::utils::MemorySpace memorySpace>

std::shared_ptr<AuxDensityMatrix<memorySpace> > dftfe::dftClass< memorySpace >::d_auxDensityMatrixXCInPtr

private

d_auxDensityMatrixXCOutPtr

template<dftfe::utils::MemorySpace memorySpace>

std::shared_ptr<AuxDensityMatrix<memorySpace> > dftfe::dftClass< memorySpace >::d_auxDensityMatrixXCOutPtr

private

d_baseDofHandlerIndexElectro

template<dftfe::utils::MemorySpace memorySpace>

dftfe::uInt dftfe::dftClass< memorySpace >::d_baseDofHandlerIndexElectro

private

d_basisOperationsPtrElectroHost

template<dftfe::utils::MemorySpace memorySpace>

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

private

d_basisOperationsPtrHost

template<dftfe::utils::MemorySpace memorySpace>

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

private

d_bCellNonTrivialAtomIds

template<dftfe::utils::MemorySpace memorySpace>

std::map<dealii::CellId, std::vector<dftfe::uInt> > dftfe::dftClass< memorySpace >::d_bCellNonTrivialAtomIds

private

map of cell and non-trivial global atom ids (no images) for smeared charges for each bin

d_bCellNonTrivialAtomIdsBins

template<dftfe::utils::MemorySpace memorySpace>

std::vector<std::map<dealii::CellId, std::vector<dftfe::uInt> > > dftfe::dftClass< memorySpace >::d_bCellNonTrivialAtomIdsBins

private

map of cell and non-trivial global atom ids (no images) for smeared charge for each bin

d_bCellNonTrivialAtomImageIds

template<dftfe::utils::MemorySpace memorySpace>

std::map<dealii::CellId, std::vector<dftfe::uInt> > dftfe::dftClass< memorySpace >::d_bCellNonTrivialAtomImageIds

private

map of cell and non-trivial global atom and image ids for smeared charges for each bin

d_bCellNonTrivialAtomImageIdsBins

template<dftfe::utils::MemorySpace memorySpace>

std::vector<std::map<dealii::CellId, std::vector<dftfe::uInt> > > dftfe::dftClass< memorySpace >::d_bCellNonTrivialAtomImageIdsBins

private

map of cell and non-trivial global atom and image ids for smeared charge for each bin

d_binsStartDofHandlerIndexElectro

template<dftfe::utils::MemorySpace memorySpace>

dftfe::uInt dftfe::dftClass< memorySpace >::d_binsStartDofHandlerIndexElectro

private

d_BLASWrapperPtr

template<dftfe::utils::MemorySpace memorySpace>

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

private

d_BLASWrapperPtrHost

template<dftfe::utils::MemorySpace memorySpace>

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

private

d_bQuadAtomIdsAllAtoms

template<dftfe::utils::MemorySpace memorySpace>

std::map<dealii::CellId, std::vector<dftfe::Int> > dftfe::dftClass< memorySpace >::d_bQuadAtomIdsAllAtoms

private

non-intersecting smeared charges atom ids of all atoms at quad points

d_bQuadAtomIdsAllAtomsImages

template<dftfe::utils::MemorySpace memorySpace>

std::map<dealii::CellId, std::vector<dftfe::Int> > dftfe::dftClass< memorySpace >::d_bQuadAtomIdsAllAtomsImages

private

non-intersecting smeared charges atom ids of all atoms (with image atom ids separately accounted) at quad points

d_bQuadValuesAllAtoms

template<dftfe::utils::MemorySpace memorySpace>

std::map<dealii::CellId, std::vector<double> > dftfe::dftClass< memorySpace >::d_bQuadValuesAllAtoms

private

non-intersecting smeared charges of all atoms at quad points

d_closestTriaVertexToAtomsLocation

template<dftfe::utils::MemorySpace memorySpace>

std::vector<dealii::Point<3> > dftfe::dftClass< memorySpace >::d_closestTriaVertexToAtomsLocation

private

closest tria vertex

d_configForcePtr

template<dftfe::utils::MemorySpace memorySpace>

std::shared_ptr<configurationalForceClass<memorySpace> > dftfe::dftClass< memorySpace >::d_configForcePtr

private

d_constraintsForHelmholtzRhoNodal

template<dftfe::utils::MemorySpace memorySpace>

dealii::AffineConstraints<double> dftfe::dftClass< memorySpace >::d_constraintsForHelmholtzRhoNodal

private

d_constraintsForPhiPrimeElectro

template<dftfe::utils::MemorySpace memorySpace>

dealii::AffineConstraints<double> dftfe::dftClass< memorySpace >::d_constraintsForPhiPrimeElectro

private

d_constraintsForTotalPotentialElectro

template<dftfe::utils::MemorySpace memorySpace>

dealii::AffineConstraints<double> dftfe::dftClass< memorySpace >::d_constraintsForTotalPotentialElectro

private

d_constraintsPRefined

template<dftfe::utils::MemorySpace memorySpace>

dealii::AffineConstraints<double> dftfe::dftClass< memorySpace >::d_constraintsPRefined

private

d_constraintsPRefinedOnlyHanging

template<dftfe::utils::MemorySpace memorySpace>

dealii::AffineConstraints<double> dftfe::dftClass< memorySpace >::d_constraintsPRefinedOnlyHanging

private

d_constraintsRhoNodal

template<dftfe::utils::MemorySpace memorySpace>

dealii::AffineConstraints<double> dftfe::dftClass< memorySpace >::d_constraintsRhoNodal

private

d_constraintsRhoNodalInfo

template<dftfe::utils::MemorySpace memorySpace>

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

private

d_constraintsRhoNodalOnlyHanging

template<dftfe::utils::MemorySpace memorySpace>

dealii::AffineConstraints<double> dftfe::dftClass< memorySpace >::d_constraintsRhoNodalOnlyHanging

private

d_constraintsVector

template<dftfe::utils::MemorySpace memorySpace>

std::vector<const dealii::AffineConstraints<double> *> dftfe::dftClass< memorySpace >::d_constraintsVector

private

d_constraintsVectorElectro

template<dftfe::utils::MemorySpace memorySpace>

std::vector<const dealii::AffineConstraints<double> *> dftfe::dftClass< memorySpace >::d_constraintsVectorElectro

private

d_controlPointLocationsCurrentMove

template<dftfe::utils::MemorySpace memorySpace>

std::vector<dealii::Point<3> > dftfe::dftClass< memorySpace >::d_controlPointLocationsCurrentMove

private

d_densityDofHandlerIndex

template<dftfe::utils::MemorySpace memorySpace>

dftfe::uInt dftfe::dftClass< memorySpace >::d_densityDofHandlerIndex

private

d_densityDofHandlerIndexElectro

template<dftfe::utils::MemorySpace memorySpace>

dftfe::uInt dftfe::dftClass< memorySpace >::d_densityDofHandlerIndexElectro

private

d_densityInNodalValues

template<dftfe::utils::MemorySpace memorySpace>

std::vector<distributedCPUVec<double> > dftfe::dftClass< memorySpace >::d_densityInNodalValues

private

d_densityInQuadValues

template<dftfe::utils::MemorySpace memorySpace>

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

private

d_densityMatDerFermiEnergy

template<dftfe::utils::MemorySpace memorySpace>

std::vector<std::vector<double> > dftfe::dftClass< memorySpace >::d_densityMatDerFermiEnergy

private

d_densityOutNodalValues

template<dftfe::utils::MemorySpace memorySpace>

std::vector<distributedCPUVec<double> > dftfe::dftClass< memorySpace >::d_densityOutNodalValues

private

d_densityOutQuadValues

template<dftfe::utils::MemorySpace memorySpace>

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

private

d_densityQuadratureId

template<dftfe::utils::MemorySpace memorySpace>

dftfe::uInt dftfe::dftClass< memorySpace >::d_densityQuadratureId

private

d_densityQuadratureIdElectro

template<dftfe::utils::MemorySpace memorySpace>

dftfe::uInt dftfe::dftClass< memorySpace >::d_densityQuadratureIdElectro

private

d_densityResidualNodalValues

template<dftfe::utils::MemorySpace memorySpace>

std::vector<distributedCPUVec<double> > dftfe::dftClass< memorySpace >::d_densityResidualNodalValues

private

d_densityResidualQuadValues

template<dftfe::utils::MemorySpace memorySpace>

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

private

d_densityTotalInValuesLpspQuad

template<dftfe::utils::MemorySpace memorySpace>

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

private

d_densityTotalOutValuesLpspQuad

template<dftfe::utils::MemorySpace memorySpace>

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

private

d_dftfeClassStartTime

template<dftfe::utils::MemorySpace memorySpace>

double dftfe::dftClass< memorySpace >::d_dftfeClassStartTime

private

d_dftfeScratchFolderName

template<dftfe::utils::MemorySpace memorySpace>

const std::string dftfe::dftClass< memorySpace >::d_dftfeScratchFolderName

private

d_dftParamsPtr

template<dftfe::utils::MemorySpace memorySpace>

dftParameters* dftfe::dftClass< memorySpace >::d_dftParamsPtr

private

dftParameters object

d_dipole

template<dftfe::utils::MemorySpace memorySpace>

std::vector<double> dftfe::dftClass< memorySpace >::d_dipole

private

d_dispClosestTriaVerticesToAtoms

template<dftfe::utils::MemorySpace memorySpace>

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

private

d_dispersionCorr

template<dftfe::utils::MemorySpace memorySpace>

dispersionCorrection dftfe::dftClass< memorySpace >::d_dispersionCorr

private

d_dofHandlerPRefined

template<dftfe::utils::MemorySpace memorySpace>

dealii::DoFHandler<3> dftfe::dftClass< memorySpace >::d_dofHandlerPRefined

private

d_dofHandlerRhoNodal

template<dftfe::utils::MemorySpace memorySpace>

dealii::DoFHandler<3> dftfe::dftClass< memorySpace >::d_dofHandlerRhoNodal

private

d_domainBoundingVectors

template<dftfe::utils::MemorySpace memorySpace>

std::vector<std::vector<double> > dftfe::dftClass< memorySpace >::d_domainBoundingVectors

private

d_domainVolume

template<dftfe::utils::MemorySpace memorySpace>

double dftfe::dftClass< memorySpace >::d_domainVolume

private

volume of the domain

d_eigenDofHandlerIndex

template<dftfe::utils::MemorySpace memorySpace>

dftfe::uInt dftfe::dftClass< memorySpace >::d_eigenDofHandlerIndex

private

d_eigenVectorsDensityMatrixPrimeHost

template<dftfe::utils::MemorySpace memorySpace>

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

private

d_eigenVectorsFlattenedHost

template<dftfe::utils::MemorySpace memorySpace>

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

private

The indexing of d_eigenVectorsFlattenedHost and d_eigenVectorsFlattenedDevice [kPoint * numSpinComponents * numLocallyOwnedNodes * numWaveFunctions + iSpin * numLocallyOwnedNodes * numWaveFunctions + iNode * numWaveFunctions + iWaveFunction]

d_elpaScala

template<dftfe::utils::MemorySpace memorySpace>

elpaScalaManager* dftfe::dftClass< memorySpace >::d_elpaScala

private

d_entropicEnergy

template<dftfe::utils::MemorySpace memorySpace>

double dftfe::dftClass< memorySpace >::d_entropicEnergy

private

entropic energy

d_excManagerPtr

template<dftfe::utils::MemorySpace memorySpace>

std::shared_ptr<excManager<memorySpace> > dftfe::dftClass< memorySpace >::d_excManagerPtr

private

d_expConfiningPot

template<dftfe::utils::MemorySpace memorySpace>

expConfiningPotential dftfe::dftClass< memorySpace >::d_expConfiningPot

private

d_feOrderPlusOneQuadratureId

template<dftfe::utils::MemorySpace memorySpace>

dftfe::uInt dftfe::dftClass< memorySpace >::d_feOrderPlusOneQuadratureId

private

d_flatTopWidthsAutoMeshMove

template<dftfe::utils::MemorySpace memorySpace>

std::vector<double> dftfe::dftClass< memorySpace >::d_flatTopWidthsAutoMeshMove

private

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

d_fracOccupancy

template<dftfe::utils::MemorySpace memorySpace>

std::vector<std::vector<double> > dftfe::dftClass< memorySpace >::d_fracOccupancy

private

data storage for the occupancy of Kohn-Sham wavefunctions

d_freeEnergy

template<dftfe::utils::MemorySpace memorySpace>

double dftfe::dftClass< memorySpace >::d_freeEnergy

private

d_freeEnergyInitial

template<dftfe::utils::MemorySpace memorySpace>

double dftfe::dftClass< memorySpace >::d_freeEnergyInitial

private

d_fvcontainerVals

template<dftfe::utils::MemorySpace memorySpace>

std::deque<distributedCPUVec<double> > dftfe::dftClass< memorySpace >::d_fvcontainerVals

private

d_fvSpin0containerVals

template<dftfe::utils::MemorySpace memorySpace>

std::deque<distributedCPUVec<double> > dftfe::dftClass< memorySpace >::d_fvSpin0containerVals

private

d_fvSpin1containerVals

template<dftfe::utils::MemorySpace memorySpace>

std::deque<distributedCPUVec<double> > dftfe::dftClass< memorySpace >::d_fvSpin1containerVals

private

d_gaussianConstantsAutoMesh

template<dftfe::utils::MemorySpace memorySpace>

std::vector<double> dftfe::dftClass< memorySpace >::d_gaussianConstantsAutoMesh

private

Gaussian constants for automesh mesh movement stored for all domain atoms

d_gaussianConstantsForce

template<dftfe::utils::MemorySpace memorySpace>

std::vector<double> dftfe::dftClass< memorySpace >::d_gaussianConstantsForce

private

Gaussian generator parameter for force computation and Gaussian deformation of atoms and FEM mesh Gaussian generator: Gamma(r)= exp(-(r/d_gaussianConstant)^2) Stored for all domain atoms

d_gaussianMovementAtomsNetDisplacements

template<dftfe::utils::MemorySpace memorySpace>

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

private

d_gaussianMovePar

template<dftfe::utils::MemorySpace memorySpace>

meshMovementGaussianClass dftfe::dftClass< memorySpace >::d_gaussianMovePar

private

meshMovementGaussianClass object

d_generatorFlatTopWidths

template<dftfe::utils::MemorySpace memorySpace>

std::vector<double> dftfe::dftClass< memorySpace >::d_generatorFlatTopWidths

private

composite generator flat top widths for all domain atoms

d_gllQuadratureId

template<dftfe::utils::MemorySpace memorySpace>

dftfe::uInt dftfe::dftClass< memorySpace >::d_gllQuadratureId

private

d_globalChargeIdToImageIdMap

template<dftfe::utils::MemorySpace memorySpace>

std::vector<std::vector<dftfe::Int> > dftfe::dftClass< memorySpace >::d_globalChargeIdToImageIdMap

private

globalChargeId to ImageChargeId Map

d_globalChargeIdToImageIdMapTrunc

template<dftfe::utils::MemorySpace memorySpace>

std::vector<std::vector<dftfe::Int> > dftfe::dftClass< memorySpace >::d_globalChargeIdToImageIdMapTrunc

private

globalChargeId to ImageChargeId Map generated with a truncated pspCutOff

d_globalTimer

template<dftfe::utils::MemorySpace memorySpace>

dealii::Timer dftfe::dftClass< memorySpace >::d_globalTimer

private

A plain global timer to track only the total elapsed time after every ground-state solve

d_gradbQuadValuesAllAtoms

template<dftfe::utils::MemorySpace memorySpace>

std::map<dealii::CellId, std::vector<double> > dftfe::dftClass< memorySpace >::d_gradbQuadValuesAllAtoms

private

non-intersecting smeared charge gradients of all atoms at quad points

d_gradDensityInQuadValues

template<dftfe::utils::MemorySpace memorySpace>

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

private

d_gradDensityOutQuadValues

template<dftfe::utils::MemorySpace memorySpace>

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

private

d_gradDensityResidualQuadValues

template<dftfe::utils::MemorySpace memorySpace>

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

private

d_gradDensityTotalInValuesLpspQuad

template<dftfe::utils::MemorySpace memorySpace>

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

private

d_gradDensityTotalOutValuesLpspQuad

template<dftfe::utils::MemorySpace memorySpace>

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

private

d_gradPhiInQuadValues

template<dftfe::utils::MemorySpace memorySpace>

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

private

d_gradPhiOutQuadValues

template<dftfe::utils::MemorySpace memorySpace>

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

private

d_gradPhiResQuadValues

template<dftfe::utils::MemorySpace memorySpace>

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

private

d_gradRhoAtomsValues

template<dftfe::utils::MemorySpace memorySpace>

std::map<dealii::CellId, std::vector<double> > dftfe::dftClass< memorySpace >::d_gradRhoAtomsValues

private

d_gradRhoAtomsValuesSeparate

template<dftfe::utils::MemorySpace memorySpace>

std::map<dftfe::uInt, std::map<dealii::CellId, std::vector<double> > > dftfe::dftClass< memorySpace >::d_gradRhoAtomsValuesSeparate

private

d_gradRhoCore

template<dftfe::utils::MemorySpace memorySpace>

std::map<dealii::CellId, std::vector<double> > dftfe::dftClass< memorySpace >::d_gradRhoCore

private

d_gradRhoCoreAtoms

template<dftfe::utils::MemorySpace memorySpace>

std::map<dftfe::uInt, std::map<dealii::CellId, std::vector<double> > > dftfe::dftClass< memorySpace >::d_gradRhoCoreAtoms

private

d_groundStateDensityHistory

template<dftfe::utils::MemorySpace memorySpace>

std::deque<distributedCPUVec<double> > dftfe::dftClass< memorySpace >::d_groundStateDensityHistory

private

d_groundStateEnergy

template<dftfe::utils::MemorySpace memorySpace>

double dftfe::dftClass< memorySpace >::d_groundStateEnergy

private

d_helmholtzDofHandlerIndexElectro

template<dftfe::utils::MemorySpace memorySpace>

dftfe::uInt dftfe::dftClass< memorySpace >::d_helmholtzDofHandlerIndexElectro

private

d_hessianRhoAtomsValues

template<dftfe::utils::MemorySpace memorySpace>

std::map<dealii::CellId, std::vector<double> > dftfe::dftClass< memorySpace >::d_hessianRhoAtomsValues

private

d_hessianRhoAtomsValuesSeparate

template<dftfe::utils::MemorySpace memorySpace>

std::map<dftfe::uInt, std::map<dealii::CellId, std::vector<double> > > dftfe::dftClass< memorySpace >::d_hessianRhoAtomsValuesSeparate

private

d_hessianRhoCore

template<dftfe::utils::MemorySpace memorySpace>

std::map<dealii::CellId, std::vector<double> > dftfe::dftClass< memorySpace >::d_hessianRhoCore

private

d_hessianRhoCoreAtoms

template<dftfe::utils::MemorySpace memorySpace>

std::map<dftfe::uInt, std::map<dealii::CellId, std::vector<double> > > dftfe::dftClass< memorySpace >::d_hessianRhoCoreAtoms

private

d_hubbardClassPtr

template<dftfe::utils::MemorySpace memorySpace>

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

private

d_imageCharges

template<dftfe::utils::MemorySpace memorySpace>

std::vector<double> dftfe::dftClass< memorySpace >::d_imageCharges

private

vector of length number of periodic image charges with corresponding charge values

d_imageChargesTrunc

template<dftfe::utils::MemorySpace memorySpace>

std::vector<double> dftfe::dftClass< memorySpace >::d_imageChargesTrunc

private

vector of length number of periodic image charges with corresponding charge values , generated with a truncated pspCutoff

d_imageIds

template<dftfe::utils::MemorySpace memorySpace>

std::vector<dftfe::Int> dftfe::dftClass< memorySpace >::d_imageIds

private

vector of lendth number of periodic image charges with corresponding master chargeIds

d_imageIdsTrunc

template<dftfe::utils::MemorySpace memorySpace>

std::vector<dftfe::Int> dftfe::dftClass< memorySpace >::d_imageIdsTrunc

private

vector of lendth number of periodic image charges with corresponding master chargeIds , generated with a truncated pspCutoff

d_imagePositions

template<dftfe::utils::MemorySpace memorySpace>

std::vector<std::vector<double> > dftfe::dftClass< memorySpace >::d_imagePositions

private

vector of length number of periodic image charges with corresponding positions in cartesian coordinates

d_imagePositionsAutoMesh

template<dftfe::utils::MemorySpace memorySpace>

std::vector<std::vector<double> > dftfe::dftClass< memorySpace >::d_imagePositionsAutoMesh

private

d_imagePositionsTrunc

template<dftfe::utils::MemorySpace memorySpace>

std::vector<std::vector<double> > dftfe::dftClass< 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<dftfe::utils::MemorySpace memorySpace>

bool dftfe::dftClass< memorySpace >::d_isAtomsGaussianDisplacementsReadFromFile = false

private

d_isFirstFilteringCall

template<dftfe::utils::MemorySpace memorySpace>

std::vector<bool> dftfe::dftClass< 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<dftfe::utils::MemorySpace memorySpace>

bool dftfe::dftClass< memorySpace >::d_isRestartGroundStateCalcFromChk

private

d_kerkerAXQuadratureIdElectro

template<dftfe::utils::MemorySpace memorySpace>

dftfe::uInt dftfe::dftClass< memorySpace >::d_kerkerAXQuadratureIdElectro

private

d_kohnShamDFTOperatorPtr

template<dftfe::utils::MemorySpace memorySpace>

KohnShamDFTBaseOperator<memorySpace>* dftfe::dftClass< memorySpace >::d_kohnShamDFTOperatorPtr

private

d_kohnShamDFTOperatorsInitialized

template<dftfe::utils::MemorySpace memorySpace>

bool dftfe::dftClass< memorySpace >::d_kohnShamDFTOperatorsInitialized

private

d_kPointCoordinates

template<dftfe::utils::MemorySpace memorySpace>

std::vector<double> dftfe::dftClass< memorySpace >::d_kPointCoordinates

private

kPoint cartesian coordinates

d_kPointCoordinatesFrac

template<dftfe::utils::MemorySpace memorySpace>

std::vector<double> dftfe::dftClass< memorySpace >::d_kPointCoordinatesFrac

private

k point crystal coordinates

d_kPointWeights

template<dftfe::utils::MemorySpace memorySpace>

std::vector<double> dftfe::dftClass< memorySpace >::d_kPointWeights

private

k point weights

d_locallyRelevantDofsPRefined

template<dftfe::utils::MemorySpace memorySpace>

dealii::IndexSet dftfe::dftClass< memorySpace >::d_locallyRelevantDofsPRefined

private

d_locallyRelevantDofsRhoNodal

template<dftfe::utils::MemorySpace memorySpace>

dealii::IndexSet dftfe::dftClass< memorySpace >::d_locallyRelevantDofsRhoNodal

private

d_localVselfs

template<dftfe::utils::MemorySpace memorySpace>

std::vector<std::vector<double> > dftfe::dftClass< memorySpace >::d_localVselfs

private

d_lpspQuadratureId

template<dftfe::utils::MemorySpace memorySpace>

dftfe::uInt dftfe::dftClass< memorySpace >::d_lpspQuadratureId

private

d_lpspQuadratureIdElectro

template<dftfe::utils::MemorySpace memorySpace>

dftfe::uInt dftfe::dftClass< memorySpace >::d_lpspQuadratureIdElectro

private

d_magInNodalValuesRead

template<dftfe::utils::MemorySpace memorySpace>

distributedCPUVec<double> dftfe::dftClass< memorySpace >::d_magInNodalValuesRead

private

d_matrixFreeDataPRefined

template<dftfe::utils::MemorySpace memorySpace>

dealii::MatrixFree<3, double> dftfe::dftClass< memorySpace >::d_matrixFreeDataPRefined

private

d_mesh

template<dftfe::utils::MemorySpace memorySpace>

triangulationManager dftfe::dftClass< memorySpace >::d_mesh

private

meshGenerator based object

d_meshSizes

template<dftfe::utils::MemorySpace memorySpace>

std::vector<std::vector<double> > dftfe::dftClass< memorySpace >::d_meshSizes

private

d_minDist

template<dftfe::utils::MemorySpace memorySpace>

double dftfe::dftClass< memorySpace >::d_minDist

private

d_mixingScheme

template<dftfe::utils::MemorySpace memorySpace>

MixingScheme dftfe::dftClass< memorySpace >::d_mixingScheme

private

d_monopole

template<dftfe::utils::MemorySpace memorySpace>

double dftfe::dftClass< memorySpace >::d_monopole

private

d_mpiCommParent

template<dftfe::utils::MemorySpace memorySpace>

const MPI_Comm dftfe::dftClass< memorySpace >::d_mpiCommParent

private

d_nearestAtomDistances

template<dftfe::utils::MemorySpace memorySpace>

std::vector<double> dftfe::dftClass< memorySpace >::d_nearestAtomDistances

private

nearest atom distances for all domain atoms

d_nearestAtomIds

template<dftfe::utils::MemorySpace memorySpace>

std::vector<dftfe::uInt> dftfe::dftClass< memorySpace >::d_nearestAtomIds

private

nearest atom ids for all domain atoms

d_netFloatingDispSinceLastBinsUpdate

template<dftfe::utils::MemorySpace memorySpace>

std::vector<double> dftfe::dftClass< memorySpace >::d_netFloatingDispSinceLastBinsUpdate

private

d_netFloatingDispSinceLastCheckForSmearedChargeOverlaps

template<dftfe::utils::MemorySpace memorySpace>

std::vector<double> dftfe::dftClass< memorySpace >::d_netFloatingDispSinceLastCheckForSmearedChargeOverlaps

private

d_nlPSPCutOff

template<dftfe::utils::MemorySpace memorySpace>

double dftfe::dftClass< memorySpace >::d_nlPSPCutOff = 8.0

private

cut-off distance from atom till which non-local projectors are non-trivial

d_nlpspQuadratureId

template<dftfe::utils::MemorySpace memorySpace>

dftfe::uInt dftfe::dftClass< memorySpace >::d_nlpspQuadratureId

private

d_noConstraints

template<dftfe::utils::MemorySpace memorySpace>

dealii::AffineConstraints<double> dftfe::dftClass< memorySpace >::d_noConstraints

private

d_nOMPThreads

template<dftfe::utils::MemorySpace memorySpace>

dftfe::uInt dftfe::dftClass< memorySpace >::d_nOMPThreads

private

d_nonAtomicWaveFunctions

template<dftfe::utils::MemorySpace memorySpace>

dftfe::uInt dftfe::dftClass< memorySpace >::d_nonAtomicWaveFunctions

Number of random wavefunctions.

d_nonPeriodicDensityDofHandlerIndexElectro

template<dftfe::utils::MemorySpace memorySpace>

dftfe::uInt dftfe::dftClass< memorySpace >::d_nonPeriodicDensityDofHandlerIndexElectro

private

d_numEigenValues

template<dftfe::utils::MemorySpace memorySpace>

dftfe::uInt dftfe::dftClass< memorySpace >::d_numEigenValues

Number of Kohn-Sham eigen values to be computed.

d_oncvClassPtr

template<dftfe::utils::MemorySpace memorySpace>

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

private

d_partialOccupancies

template<dftfe::utils::MemorySpace memorySpace>

std::vector<std::vector<double> > dftfe::dftClass< memorySpace >::d_partialOccupancies

private

d_phiExt

template<dftfe::utils::MemorySpace memorySpace>

distributedCPUVec<double> dftfe::dftClass< memorySpace >::d_phiExt

private

d_phiExtDofHandlerIndexElectro

template<dftfe::utils::MemorySpace memorySpace>

dftfe::uInt dftfe::dftClass< memorySpace >::d_phiExtDofHandlerIndexElectro

private

d_phiInQuadValues

template<dftfe::utils::MemorySpace memorySpace>

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

private

d_phiOutQuadValues

template<dftfe::utils::MemorySpace memorySpace>

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

private

d_phiPrime

template<dftfe::utils::MemorySpace memorySpace>

distributedCPUVec<double> dftfe::dftClass< memorySpace >::d_phiPrime

private

d_phiPrimeDofHandlerIndexElectro

template<dftfe::utils::MemorySpace memorySpace>

dftfe::uInt dftfe::dftClass< memorySpace >::d_phiPrimeDofHandlerIndexElectro

private

d_phiPrimeSolverProblem

template<dftfe::utils::MemorySpace memorySpace>

poissonSolverProblemWrapperClass dftfe::dftClass< memorySpace >::d_phiPrimeSolverProblem

private

d_phiTotalSolverProblem

template<dftfe::utils::MemorySpace memorySpace>

poissonSolverProblemWrapperClass dftfe::dftClass< memorySpace >::d_phiTotalSolverProblem

private

d_phiTotAXQuadratureIdElectro

template<dftfe::utils::MemorySpace memorySpace>

dftfe::uInt dftfe::dftClass< memorySpace >::d_phiTotAXQuadratureIdElectro

private

d_phiTotDofHandlerIndexElectro

template<dftfe::utils::MemorySpace memorySpace>

dftfe::uInt dftfe::dftClass< memorySpace >::d_phiTotDofHandlerIndexElectro

private

d_phiTotRhoIn

template<dftfe::utils::MemorySpace memorySpace>

distributedCPUVec<double> dftfe::dftClass< memorySpace >::d_phiTotRhoIn

private

d_phiTotRhoOut

template<dftfe::utils::MemorySpace memorySpace>

distributedCPUVec<double> dftfe::dftClass< memorySpace >::d_phiTotRhoOut

private

d_preCondTotalDensityResidualVector

template<dftfe::utils::MemorySpace memorySpace>

distributedCPUVec<double> dftfe::dftClass< memorySpace >::d_preCondTotalDensityResidualVector

private

d_pseudoVLoc

template<dftfe::utils::MemorySpace memorySpace>

std::map<dealii::CellId, std::vector<double> > dftfe::dftClass< memorySpace >::d_pseudoVLoc

private

d_pseudoVLocAtoms

template<dftfe::utils::MemorySpace memorySpace>

std::map<dftfe::uInt, std::map<dealii::CellId, std::vector<double> > > dftfe::dftClass< memorySpace >::d_pseudoVLocAtoms

private

Internal data:: map for cell id to Vpseudo local of individual atoms. Only for atoms whose psp tail intersects the local domain.

d_pspCutOff

template<dftfe::utils::MemorySpace memorySpace>

double dftfe::dftClass< memorySpace >::d_pspCutOff = 15.0

private

distance from the domain till which periodic images will be considered

d_pspCutOffTrunc

template<dftfe::utils::MemorySpace memorySpace>

const double dftfe::dftClass< memorySpace >::d_pspCutOffTrunc = 15.0

private

distance from the domain till which periodic images will be considered

d_quadrupole

template<dftfe::utils::MemorySpace memorySpace>

std::vector<double> dftfe::dftClass< memorySpace >::d_quadrupole

private

d_rankCurrentLRD

template<dftfe::utils::MemorySpace memorySpace>

dftfe::uInt dftfe::dftClass< memorySpace >::d_rankCurrentLRD

private

d_reciprocalLatticeVectors

template<dftfe::utils::MemorySpace memorySpace>

std::vector<std::vector<double> > dftfe::dftClass< memorySpace >::d_reciprocalLatticeVectors

private

d_relativeErrorJacInvApproxPrevScfLRD

template<dftfe::utils::MemorySpace memorySpace>

double dftfe::dftClass< memorySpace >::d_relativeErrorJacInvApproxPrevScfLRD

private

d_residualNormPredicted

template<dftfe::utils::MemorySpace memorySpace>

double dftfe::dftClass< memorySpace >::d_residualNormPredicted

private

d_residualPredicted

template<dftfe::utils::MemorySpace memorySpace>

distributedCPUVec<double> dftfe::dftClass< memorySpace >::d_residualPredicted

private

d_rhoAtomsValues

template<dftfe::utils::MemorySpace memorySpace>

std::map<dealii::CellId, std::vector<double> > dftfe::dftClass< memorySpace >::d_rhoAtomsValues

private

for xl-bomd

d_rhoAtomsValuesSeparate

template<dftfe::utils::MemorySpace memorySpace>

std::map<dftfe::uInt, std::map<dealii::CellId, std::vector<double> > > dftfe::dftClass< memorySpace >::d_rhoAtomsValuesSeparate

private

d_rhoCore

template<dftfe::utils::MemorySpace memorySpace>

std::map<dealii::CellId, std::vector<double> > dftfe::dftClass< memorySpace >::d_rhoCore

private

d_rhoInNodalValuesRead

template<dftfe::utils::MemorySpace memorySpace>

distributedCPUVec<double> dftfe::dftClass< memorySpace >::d_rhoInNodalValuesRead

private

d_rhoNodalFieldRefined

template<dftfe::utils::MemorySpace memorySpace>

distributedCPUVec<double> dftfe::dftClass< memorySpace >::d_rhoNodalFieldRefined

private

d_rhoOutNodalValuesDistributed

template<dftfe::utils::MemorySpace memorySpace>

distributedCPUVec<double> dftfe::dftClass< memorySpace >::d_rhoOutNodalValuesDistributed

private

d_rhoOutNodalValuesSplit

template<dftfe::utils::MemorySpace memorySpace>

distributedCPUVec<double> dftfe::dftClass< memorySpace >::d_rhoOutNodalValuesSplit

private

d_smearedChargeMoments

template<dftfe::utils::MemorySpace memorySpace>

std::vector<double> dftfe::dftClass< memorySpace >::d_smearedChargeMoments

private

d_smearedChargeMomentsComputed

template<dftfe::utils::MemorySpace memorySpace>

bool dftfe::dftClass< memorySpace >::d_smearedChargeMomentsComputed

private

d_smearedChargeQuadratureIdElectro

template<dftfe::utils::MemorySpace memorySpace>

dftfe::uInt dftfe::dftClass< memorySpace >::d_smearedChargeQuadratureIdElectro

private

d_smearedChargeScaling

template<dftfe::utils::MemorySpace memorySpace>

std::vector<double> dftfe::dftClass< memorySpace >::d_smearedChargeScaling

private

smeared charge normalization scaling for all domain atoms

d_smearedChargeWidthMin

template<dftfe::utils::MemorySpace memorySpace>

const double dftfe::dftClass< memorySpace >::d_smearedChargeWidthMin = 0.4

private

minimum smeared charge width

d_smearedChargeWidths

template<dftfe::utils::MemorySpace memorySpace>

std::vector<double> dftfe::dftClass< memorySpace >::d_smearedChargeWidths

private

smeared charge widths for all domain atoms

d_sparsityPatternQuadratureId

template<dftfe::utils::MemorySpace memorySpace>

dftfe::uInt dftfe::dftClass< memorySpace >::d_sparsityPatternQuadratureId

private

d_subspaceIterationSolver

template<dftfe::utils::MemorySpace memorySpace>

chebyshevOrthogonalizedSubspaceIterationSolver dftfe::dftClass< memorySpace >::d_subspaceIterationSolver

private

chebyshev subspace iteration solver objects

d_supportPoints

template<dftfe::utils::MemorySpace memorySpace>

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

private

d_supportPointsEigen

template<dftfe::utils::MemorySpace memorySpace>

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

private

d_supportPointsPRefined

template<dftfe::utils::MemorySpace memorySpace>

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

private

d_tauInQuadValues

template<dftfe::utils::MemorySpace memorySpace>

std::vector< dftfe::utils::MemoryStorage<double, dftfe::utils::MemorySpace::HOST> > dftfe::dftClass< memorySpace >::d_tauInQuadValues

private

d_tauOutNodalValues

template<dftfe::utils::MemorySpace memorySpace>

std::vector<distributedCPUVec<double> > dftfe::dftClass< memorySpace >::d_tauOutNodalValues

private

d_tauOutQuadValues

template<dftfe::utils::MemorySpace memorySpace>

std::vector< dftfe::utils::MemoryStorage<double, dftfe::utils::MemorySpace::HOST> > dftfe::dftClass< memorySpace >::d_tauOutQuadValues

private

d_tauResidualQuadValues

template<dftfe::utils::MemorySpace memorySpace>

std::vector< dftfe::utils::MemoryStorage<double, dftfe::utils::MemorySpace::HOST> > dftfe::dftClass< memorySpace >::d_tauResidualQuadValues

private

d_tempEigenVec

template<dftfe::utils::MemorySpace memorySpace>

distributedCPUVec<double> dftfe::dftClass< memorySpace >::d_tempEigenVec

private

d_tikhonovRegularizationConstantLRD

template<dftfe::utils::MemorySpace memorySpace>

double dftfe::dftClass< memorySpace >::d_tikhonovRegularizationConstantLRD = 1.0e-6

staticconstexprprivate

d_tolReached

template<dftfe::utils::MemorySpace memorySpace>

bool dftfe::dftClass< memorySpace >::d_tolReached

private

d_upperBoundUnwantedSpectrumValues

template<dftfe::utils::MemorySpace memorySpace>

std::vector<double> dftfe::dftClass< memorySpace >::d_upperBoundUnwantedSpectrumValues

private

d_useHubbard

template<dftfe::utils::MemorySpace memorySpace>

bool dftfe::dftClass< memorySpace >::d_useHubbard

private

d_vcontainerVals

template<dftfe::utils::MemorySpace memorySpace>

std::deque<distributedCPUVec<double> > dftfe::dftClass< memorySpace >::d_vcontainerVals

private

for low rank jacobian inverse approximation

d_vselfBinsManager

template<dftfe::utils::MemorySpace memorySpace>

vselfBinsManager dftfe::dftClass< memorySpace >::d_vselfBinsManager

private

vselfBinsManager object

d_vselfFieldGateauxDerStrainFDBins

template<dftfe::utils::MemorySpace memorySpace>

std::vector<distributedCPUVec<double> > dftfe::dftClass< memorySpace >::d_vselfFieldGateauxDerStrainFDBins

private

Gateaux derivative of vself field with respect to affine strain tensor components using central finite difference. This is used for cell stress computation

d_vSpin0containerVals

template<dftfe::utils::MemorySpace memorySpace>

std::deque<distributedCPUVec<double> > dftfe::dftClass< memorySpace >::d_vSpin0containerVals

private

d_vSpin1containerVals

template<dftfe::utils::MemorySpace memorySpace>

std::deque<distributedCPUVec<double> > dftfe::dftClass< memorySpace >::d_vSpin1containerVals

private

d_wfcInitTruncation

template<dftfe::utils::MemorySpace memorySpace>

double dftfe::dftClass< memorySpace >::d_wfcInitTruncation = 5.0

private

init wfc trunctation radius

dofHandler

template<dftfe::utils::MemorySpace memorySpace>

dealii::DoFHandler<3> dftfe::dftClass< memorySpace >::dofHandler

private

dofHandlerEigen

template<dftfe::utils::MemorySpace memorySpace>

dealii::DoFHandler<3> dftfe::dftClass< memorySpace >::dofHandlerEigen

private

eigenValues

template<dftfe::utils::MemorySpace memorySpace>

std::vector<std::vector<double> > dftfe::dftClass< memorySpace >::eigenValues

private

data storage for Kohn-Sham eigenvalues and partial occupancies

FE

template<dftfe::utils::MemorySpace memorySpace>

dealii::FESystem<3> dftfe::dftClass< memorySpace >::FE

private

dealii based FE data structres

FEEigen

template<dftfe::utils::MemorySpace memorySpace>

dealii::FESystem<3> dftfe::dftClass< memorySpace >::FEEigen

private

fermiEnergy

template<dftfe::utils::MemorySpace memorySpace>

double dftfe::dftClass< memorySpace >::fermiEnergy

private

fermi energy

fermiEnergyDown

template<dftfe::utils::MemorySpace memorySpace>

double dftfe::dftClass< memorySpace >::fermiEnergyDown

private

fermiEnergyUp

template<dftfe::utils::MemorySpace memorySpace>

double dftfe::dftClass< memorySpace >::fermiEnergyUp

private

groupSymmetryPtr

template<dftfe::utils::MemorySpace memorySpace>

std::shared_ptr<dftfe::groupSymmetryClass> dftfe::dftClass< memorySpace >::groupSymmetryPtr

private

interBandGroupComm

template<dftfe::utils::MemorySpace memorySpace>

const MPI_Comm dftfe::dftClass< memorySpace >::interBandGroupComm

private

interpoolcomm

template<dftfe::utils::MemorySpace memorySpace>

const MPI_Comm dftfe::dftClass< memorySpace >::interpoolcomm

private

local_dof_indicesImag

template<dftfe::utils::MemorySpace memorySpace>

std::vector<dealii::types::global_dof_index> dftfe::dftClass< memorySpace >::local_dof_indicesImag

private

local_dof_indicesReal

template<dftfe::utils::MemorySpace memorySpace>

std::vector<dealii::types::global_dof_index> dftfe::dftClass< memorySpace >::local_dof_indicesReal

private

locally_owned_dofs

template<dftfe::utils::MemorySpace memorySpace>

dealii::IndexSet dftfe::dftClass< memorySpace >::locally_owned_dofs

private

locally_owned_dofsEigen

template<dftfe::utils::MemorySpace memorySpace>

dealii::IndexSet dftfe::dftClass< memorySpace >::locally_owned_dofsEigen

private

locally_relevant_dofs

template<dftfe::utils::MemorySpace memorySpace>

dealii::IndexSet dftfe::dftClass< memorySpace >::locally_relevant_dofs

private

locally_relevant_dofsEigen

template<dftfe::utils::MemorySpace memorySpace>

dealii::IndexSet dftfe::dftClass< memorySpace >::locally_relevant_dofsEigen

private

localProc_dof_indicesImag

template<dftfe::utils::MemorySpace memorySpace>

std::vector<dealii::types::global_dof_index> dftfe::dftClass< memorySpace >::localProc_dof_indicesImag

private

localProc_dof_indicesReal

template<dftfe::utils::MemorySpace memorySpace>

std::vector<dealii::types::global_dof_index> dftfe::dftClass< memorySpace >::localProc_dof_indicesReal

private

lowerBoundKindex

template<dftfe::utils::MemorySpace memorySpace>

int dftfe::dftClass< memorySpace >::lowerBoundKindex = 0

private

global k index of lower bound of the local k point set

matrix_free_data

template<dftfe::utils::MemorySpace memorySpace>

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

private

mpi_communicator

template<dftfe::utils::MemorySpace memorySpace>

const MPI_Comm dftfe::dftClass< memorySpace >::mpi_communicator

private

parallel objects

n_mpi_processes

template<dftfe::utils::MemorySpace memorySpace>

const dftfe::uInt dftfe::dftClass< memorySpace >::n_mpi_processes

private

numElectrons

template<dftfe::utils::MemorySpace memorySpace>

double dftfe::dftClass< memorySpace >::numElectrons

private

numElectronsDown

template<dftfe::utils::MemorySpace memorySpace>

double dftfe::dftClass< memorySpace >::numElectronsDown

private

numElectronsUp

template<dftfe::utils::MemorySpace memorySpace>

double dftfe::dftClass< memorySpace >::numElectronsUp

private

numLevels

template<dftfe::utils::MemorySpace memorySpace>

dftfe::uInt dftfe::dftClass< memorySpace >::numLevels

private

stores required data for Kohn-Sham problem

outerValues

template<dftfe::utils::MemorySpace memorySpace>

std::map<dftfe::uInt, std::map<dftfe::uInt, std::map<dftfe::uInt, double> > > dftfe::dftClass< memorySpace >::outerValues

private

pcout

template<dftfe::utils::MemorySpace memorySpace>

dealii::ConditionalOStream dftfe::dftClass< memorySpace >::pcout

private

device eigenvectors

parallel message stream

radValues

template<dftfe::utils::MemorySpace memorySpace>

std::map< dftfe::uInt, std::map<dftfe::uInt, std::map<dftfe::uInt, alglib::spline1dinterpolant> > > dftfe::dftClass< memorySpace >::radValues

private

scfConverged

template<dftfe::utils::MemorySpace memorySpace>

bool dftfe::dftClass< memorySpace >::scfConverged

private

@ nscf variables

selectedDofsHanging

template<dftfe::utils::MemorySpace memorySpace>

std::vector<bool> dftfe::dftClass< memorySpace >::selectedDofsHanging

private

this_mpi_process

template<dftfe::utils::MemorySpace memorySpace>

const dftfe::uInt dftfe::dftClass< memorySpace >::this_mpi_process

private

waveFunctionsVector

template<dftfe::utils::MemorySpace memorySpace>

std::vector<orbital> dftfe::dftClass< memorySpace >::waveFunctionsVector

private

---

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

• workspace/include/dft.h