Class List

Here are the classes, structs, unions and interfaces with brief descriptions:

[detail level 1234]

►Ndftfe
►Nbasis
CFEBasisOperations
►NdataTypes
CsinglePrecType
CsinglePrecType< double >
CsinglePrecType< std::complex< double > >
►NdftUtils	Contains repeatedly used functions in the KSDFT calculations
CCompositeData
CconstraintMatrixInfo	Overloads dealii's distribute and distribute_local_to_global functions associated with constraints class. Stores the dealii's constraint matrix data into STL vectors for faster memory access costs
CMPIWriteOnFile
CNodalData
CPool
CQuadDataCompositeWrite
►NlinearAlgebra
CBLASWrapper
CBLASWrapper< dftfe::utils::MemorySpace::HOST >
CMultiVector	An class template to encapsulate a MultiVector. A MultiVector is a collection of vectors belonging to the same finite-dimensional vector space, where usual notion of vector size denotes the dimension of the vector space. Note that this in the mathematical sense and not in the sense of an multi-dimensional array.The MultiVector is stored contiguously with the vector index being the fastest index, or in other words a matrix of size in row major format with denoting the dimension of the vector space (size of individual vector)
►NpseudoUtils	Wrapper to convert pseudopotential file from upf to dftfe format and returns the nonlinear core correction flag
CElement
CPeriodicTable
►Nutils
►Nmpi
CMPICommunicatorP2P
CMPIPatternP2P	A class template to store the communication pattern (i.e., which entries/nodes to receive from which processor and which entries/nodes to send to which processor)
CMPIRequestersBase
CMPIRequestersNBX
CCell	This class provides the interface that will be required while interpolating a nodal data to arbitrary set of points
CFECell	This class provides the specialisation for Finite element cell. This class provides the function defintions for shape function calculation at an arbitrary point inside the cell, checks if a point lies within a cell by computing its parametric points
CFiniteDifference
CMapPointsToCells	This class takes in a bunch of points and finds the cell (provided as input) it lies in. In case the points dont lie in any of the cells, it sends the points to other processors. Similarly it receives points from other processors and then checks if any of them lies within its cell. It provides the real coordinates of points in each cell
CMemoryManager
CMemoryManager< ValueType, MemorySpace::HOST >
CMemoryStorage
CMemoryTransfer
CMemoryTransfer< MemorySpace::HOST, MemorySpace::HOST >
CMPICommunicatorP2PKernels
COptimizedIndexSet
CRTreeBox	A class template to perform RTreeBox based searching on overlap of boxes
CRTreePoint	A class template to perform RTreePoint based searching on overlap of boxes
CatomCenteredOrbitalsPostProcessing
CAtomCenteredPseudoWavefunctionSpline
CAtomCenteredSphericalFunctionBase
CAtomCenteredSphericalFunctionBessel
CAtomCenteredSphericalFunctionContainer
CAtomCenteredSphericalFunctionCoreDensitySpline
CAtomCenteredSphericalFunctionGaussian
CAtomCenteredSphericalFunctionLocalPotentialSpline
CAtomCenteredSphericalFunctionProjectorSpline
CAtomCenteredSphericalFunctionSinc
CAtomCenteredSphericalFunctionSpline
CAtomCenteredSphericalFunctionValenceDensitySpline
CAtomCenteredSphericalFunctionZOverR
CAtomicBasis
CAtomicBasisData
CAtomicCenteredNonLocalOperator
CAtomPseudoWavefunctions
CAuxDensityMatrix
CAuxDensityMatrixAtomicBasis
CAuxDensityMatrixFE
CBFGSNonLinearSolver	Class implementing a modified BFGS optimization scheme
CcgPRPNonLinearSolver	Concrete class implementing Polak-Ribiere-Polyak Conjugate Gradient non-linear algebraic solver
CchebyshevOrthogonalizedSubspaceIterationSolver	Concrete class implementing Chebyshev filtered orthogonalized subspace iteration solver
CContractedGaussian
CdealiiLinearSolver	Dealii linear solver class wrapper
CdealiiLinearSolverProblem	Abstract class for linear solve problems to be used with the dealiiLinearSolver interface
CdftBase	Abstract base class for dft
CdftClass	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
CdftfeWrapper	Wrapper class for dftfe
CdftParameters	Namespace which declares the input parameters and the functions to parse them from the input parameter file
CdispersionCorrection	Calculates dispersion correction to energy, force and stress
CeigenSolverClass	Base class for non-linear algebraic solver
CelpaScalaManager	Manager class for ELPA and ScaLAPACK
CenergyCalculator	Calculates the ksdft problem total energy and its components
CexcDensityGGAClass
CexcDensityLDAClass
CexcDensityLLMGGAClass
CExcDFTPlusU
CexcManager
CExcSSDFunctionalBaseClass	This class provides the structure for all Exc functionals that can be written as a combination of functional of Single Slater determinant that results in a non-multiplicative potential plus a remainder functional dependent on density and Tau
CexpConfiningPotential
CforceClass	Computes configurational forces in KSDFT
CGaussianBasis
CGaussianBasisInfo
CgeometryOptimizationClass
CgeoOptCell	Problem class for cell stress relaxation solver
CgeoOptIon	Problem class for atomic force relaxation solver
Chubbard	This class provides the Hubbard correction. This class is an object of ExcDFTPluU Class
ChubbardSpecies	This structure provides the relevant information pertaining to hubbard correction such as U value, orbital Ids and so on for each hubbard species
CInterpolateCellWiseDataToPoints	This class forms the interface for interpolating data to an arbitrary set of points. This class is compatible with MPI, where the partitioning of cells and the points need not be compatible. As in the points need not lie within the cells assigned to the processor
CInterpolateFromCellToLocalPoints
CkerkerSolverProblem	Poisson solver problem class template. template parameter FEOrderElectro is the finite element polynomial order for electrostatics
CKohnShamHamiltonianOperator
CLBFGSNonLinearSolver	Class implementing LBFGS optimzation method
ClinearSolver	Abstract linear solver base class
CmatrixFreeDeviceKernels
CmeshMovementAffineTransform	Class to update triangulation under affine transformation
CmeshMovementClass	Base class to move triangulation vertices
CmeshMovementGaussianClass	Class to move triangulation nodes using Gaussian functions attached to control points
CMixingScheme	This class performs the anderson mixing in a variable agnostic way This class takes can take different input variables as input in a std::vector format and computes the mixing coefficients These coefficients can then be used to compute the new variable at the start of the SCF
CmolecularDynamicsClass
CMultiVectorCGSolver
CMultiVectorLinearSolverProblem
CMultiVectorMinResSolver
CMultiVectorPoissonLinearSolverProblem
CnonLinearSolver	Base class for non-linear algebraic solver
CnonlinearSolverFunction
CnonlinearSolverProblem	Abstract class for solver functions
CnudgedElasticBandClass
ConcvClass
CoperatorDFTClass	Base class for building the DFT operator and the action of operator on a vector
CpoissonSolverProblem	Poisson solver problem class template. template parameter FEOrderElectro is the finite element polynomial order. FEOrder template parameter is used in conjunction with FEOrderElectro to determine the order of the Gauss quadrature rule
CProcessGrid
CrunParameters	Namespace which declares the input outer run parameters
CScaLAPACKMatrix	Scalapack wrapper adapted from dealii library and extended implementation to complex datatype
CSlaterBasis
CSlaterBasisInfo
CSlaterPrimitive
CsymmetryClass	Density symmetrization based on irreducible Brillouin zone calculation, only relevant for calculations using point group symmetries
CTransferDataBetweenMeshesIncompatiblePartitioning	This class provides the interface for the transfer between the meshes
CtriangulationManager	This class generates and stores adaptive finite element meshes for the real-space dft problem
CvselfBinsManager	Categorizes atoms into bins for efficient solution of nuclear electrostatic self-potential. template parameter FEOrderElectro is the finite element polynomial order