DFT-FE 1.1.0-pre
Density Functional Theory With Finite-Elements
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Cdftfe::atomCenteredOrbitalsPostProcessing< ValueType, memorySpace > | |
►Cdftfe::AtomCenteredSphericalFunctionBase | |
Cdftfe::AtomCenteredSphericalFunctionContainer | |
►Cdftfe::AtomicBasis | |
Cdftfe::AtomicBasisData | |
Cdftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace > | |
►Cdftfe::AuxDensityMatrix< memorySpace > | |
Cdftfe::basis::FEBasisOperations< ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace > | |
Cdftfe::ContractedGaussian | |
Cdftfe::dataTypes::singlePrecType< T > | |
Cdftfe::dataTypes::singlePrecType< double > | |
Cdftfe::dataTypes::singlePrecType< std::complex< double > > | |
►Cdftfe::dealiiLinearSolverProblem | Abstract class for linear solve problems to be used with the dealiiLinearSolver interface |
►Cdftfe::dftBase | Abstract base class for dft |
Cdftfe::dftfeWrapper | Wrapper class for dftfe |
Cdftfe::dftParameters | Namespace which declares the input parameters and the functions to parse them from the input parameter file |
►Cdftfe::dftUtils::CompositeData | |
Cdftfe::dftUtils::constraintMatrixInfo< memorySpace > | 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 |
Cdftfe::dftUtils::MPIWriteOnFile | |
Cdftfe::dftUtils::Pool | |
Cdftfe::dispersionCorrection | Calculates dispersion correction to energy, force and stress |
►Cdftfe::eigenSolverClass | Base class for non-linear algebraic solver |
Cdftfe::elpaScalaManager | Manager class for ELPA and ScaLAPACK |
Cdftfe::energyCalculator< memorySpace > | Calculates the ksdft problem total energy and its components |
Cdftfe::excManager< memorySpace > | |
►Cdftfe::ExcSSDFunctionalBaseClass< memorySpace > | 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 |
Cdftfe::expConfiningPotential | |
Cdftfe::forceClass< FEOrder, FEOrderElectro, memorySpace > | Computes configurational forces in KSDFT |
Cdftfe::GaussianBasisInfo | |
Cdftfe::geometryOptimizationClass | |
Cdftfe::hubbard< ValueType, memorySpace > | This class provides the Hubbard correction. This class is an object of ExcDFTPluU Class |
Cdftfe::hubbardSpecies | This structure provides the relevant information pertaining to hubbard correction such as U value, orbital Ids and so on for each hubbard species |
Cdftfe::InterpolateCellWiseDataToPoints< T, memorySpace > | 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 |
Cdftfe::InterpolateFromCellToLocalPoints< memorySpace > | |
Cdftfe::linearAlgebra::BLASWrapper< memorySpace > | |
Cdftfe::linearAlgebra::BLASWrapper< dftfe::utils::MemorySpace::HOST > | |
Cdftfe::linearAlgebra::MultiVector< ValueType, memorySpace > | An class template to encapsulate a MultiVector. A MultiVector is a collection of ![]() ![]() ![]() |
►Cdftfe::linearSolver | Abstract linear solver base class |
Cdftfe::matrixFreeDeviceKernels< Type, M, N, K, dim > | |
►Cdftfe::meshMovementClass | Base class to move triangulation vertices |
Cdftfe::MixingScheme | 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 |
Cdftfe::molecularDynamicsClass | |
Cdftfe::MultiVectorCGSolver | |
►Cdftfe::MultiVectorLinearSolverProblem< memorySpace > | |
Cdftfe::MultiVectorMinResSolver | |
►Cdftfe::nonLinearSolver | Base class for non-linear algebraic solver |
Cdftfe::nonlinearSolverFunction | |
►Cdftfe::nonlinearSolverProblem | Abstract class for solver functions |
Cdftfe::oncvClass< ValueType, memorySpace > | |
►Cdftfe::operatorDFTClass< memorySpace > | Base class for building the DFT operator and the action of operator on a vector |
Cdftfe::ProcessGrid | |
Cdftfe::pseudoUtils::Element | |
Cdftfe::pseudoUtils::PeriodicTable | |
Cdftfe::runParameters | Namespace which declares the input outer run parameters |
Cdftfe::ScaLAPACKMatrix< NumberType > | Scalapack wrapper adapted from dealii library and extended implementation to complex datatype |
Cdftfe::SlaterBasisInfo | |
Cdftfe::SlaterPrimitive | |
Cdftfe::symmetryClass< FEOrder, FEOrderElectro, memorySpace > | Density symmetrization based on irreducible Brillouin zone calculation, only relevant for calculations using point group symmetries |
Cdftfe::TransferDataBetweenMeshesIncompatiblePartitioning< memorySpace > | This class provides the interface for the transfer between the meshes |
Cdftfe::triangulationManager | This class generates and stores adaptive finite element meshes for the real-space dft problem |
►Cdftfe::utils::Cell< dim > | This class provides the interface that will be required while interpolating a nodal data to arbitrary set of points |
Cdftfe::utils::FiniteDifference | |
Cdftfe::utils::MapPointsToCells< dim, M > | 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 |
Cdftfe::utils::MemoryManager< ValueType, memorySpace > | |
Cdftfe::utils::MemoryManager< ValueType, MemorySpace::HOST > | |
Cdftfe::utils::MemoryStorage< ValueType, memorySpace > | |
Cdftfe::utils::MemoryTransfer< memorySpaceDst, memorySpaceSrc > | |
Cdftfe::utils::MemoryTransfer< MemorySpace::HOST, MemorySpace::HOST > | |
Cdftfe::utils::mpi::MPICommunicatorP2P< ValueType, memorySpace > | |
Cdftfe::utils::mpi::MPIPatternP2P< memorySpace > | 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) |
►Cdftfe::utils::mpi::MPIRequestersBase | |
Cdftfe::utils::MPICommunicatorP2PKernels< ValueType, memorySpace > | |
Cdftfe::utils::OptimizedIndexSet< T > | |
Cdftfe::utils::RTreeBox< dim, M > | A class template to perform RTreeBox based searching on overlap of boxes |
Cdftfe::utils::RTreePoint< dim, M > | A class template to perform RTreePoint based searching on overlap of boxes |
Cdftfe::vselfBinsManager< FEOrder, FEOrderElectro > | Categorizes atoms into bins for efficient solution of nuclear electrostatic self-potential. template parameter FEOrderElectro is the finite element polynomial order |