JDFTx  1.3.1
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Class List
Here are the classes, structs, unions and interfaces with brief descriptions:
[detail level 123]
oNMinimizeLinminLine minimization methods Each of the linmin methods in this namespace advance the parameters in obj along direction d. updating the energy E, gradient g, and the step-size alpha. The return value specifies if the step succeeded at reducing E. If the step fails, alpha MUST contain the total progress along dir. made by this step, so that minimize may reset it back to the original value
oNMomentsHelper functions for moment calculations
oNNonlinearPCMevalHelper classes for NonlinearPCM
oNQuinticSplineC4-continuous interpolation using quintic splines
oNRandomRandom number generation
oNShapeFunctionOriginal shape function from [20], [13] and [10]
oNShapeFunctionCANDLEShape function in CANDLE [27]
oNShapeFunctionSCCSShape function for SCCS models [1]
oNShapeFunctionSGA13Shape function for [30]
oNYlmInternal
oCarray
oCAtomInformation required for pair-potential evaluations
oCAutoThreadCountMaintain thread timing statistics and automatically choose the optimum number of threads
oCBandDavidsonDavidson eigensolver
oCBandMinimizerConjugate gradients eigen-solver
oCBasisWavefunction basis
oCBlipConverter
oCBlipResampler
oCBlockRotationMatrixBlock rotation matrix: used for symmetrization of electronic states
oCBulkEpsilonBulk dielectric function calculator
oCCbarCompute Cbar_k^sigma - the gaussian convolved cylindrical coulomb kernel - by numerical quadrature
oCCbar_k_sigmaLook-up table for Cbar_k^sigma(rho) for specific values of k and sigma
oCChargedDefectCharged defect correction calculator
oCColumnBundleWavefunction data structure
oCColumnBundleMatrixProductColumnBundle with a pending matrix multiply (on the right side)
oCColumnBundleTransformHandle transformation of ColumnBundles upon symmetry operations
oCCommandAbstract base class for all commands
oCCommandMinimizeAbstract base class for all the minimize commands
oCcomplexComplex number (need to define our own because we need operators for gpu code as well)
oCcomplexScalarFieldDataReal space complex scalar field data Do not use this data structure directly or from a simple pointer complexScalarFieldData*; work only with complexScalarField's. The public functions of complexScalarFieldData can be accessed with -> from the complexScalarField
oCcomplexScalarFieldTildeDataReciprocal space complex scalar field data Do not use this data structure directly or from a simple pointer complexScalarFieldTildeData*; work only with complexScalarFieldTilde's. The public functions of complexScalarFieldTildeData can be accessed with -> from the complexScalarFieldTilde
oCControlMiscellaneous flags controlling electronic DFT
oCConvCouplingConvolution coupling between electrons and fluids
oCCoulombAbstract base class for the (optionally truncated) Coulomb interaction
oCCoulombCylindricalCoulomb interaction for a 1D periodic system, truncated on a cylinder
oCCoulombIsolatedCoulomb interaction for an isolated system (no periodicity), truncated on the Wigner-Seitz cell
oCCoulombKernelWigner-Seitz truncated coulomb kernel generator
oCCoulombParamsParameters controlling Coulomb interactions
oCCoulombPeriodicUntruncated Coulomb interaction
oCCoulombPeriodic_calcPeriodic coulomb interaction (4 pi/G^2)
oCCoulombSlabCoulomb interaction for a 2D periodic system, truncated on the transverse Wigner-Seitz cell
oCCoulombSlab_calcSlab-truncated coulomb interaction
oCCoulombSphericalCoulomb interaction for an isolated system (no periodicity), truncated on a sphere
oCCoulombSpherical_calcSphere-truncated coulomb interaction
oCCoulombWireCoulomb interaction for a 1D periodic system, truncated on the transverse Wigner-Seitz cell
oCDeprecatedCommandBase class for a deprecated command which will translate old syntax into the new command that replaces it
oCdiagMatrixReal diagonal matrix
oCDOS(Weighted-) density of states calculator
oCDumpStores list of what to output and when, and implements functions to do so
oCDumpSelfInteractionCorrectionOutput self-interaction correction for the KS eigenvalues
oCEdiffCheckEnergy difference convergence check
oCElecGradientVector space entry for electronic minimization
oCElecInfoElectronic system auxiliary information, fillings and related functions
oCElecMinimizerVariational total energy minimizer for electrons
oCElectronScatteringElectron-electron scattering (ImSigma_ee) calculator
oCElecVarsElectronic variables and main energy calculator
oCEnergiesElectronic energy components
oCEnergyComponents
oCEnumStringMapA template to ease option parsing (maps enums <–> strings)
oCErfFMTweightUtility for creating (optionally soft) FMT weight functions
oCEulerProductOuter-product quadrature on ZYZ euler angles
oCEverythingContainer class that contains, well, everything
oCEwaldAbstract base class for Ewald summation in arbitrary dimension
oCExactExchangeExact-exchange calculator
oCExchangeEvalHelper class for evaluating regularized Coulomb kernel for exchange
oCExchangePeriodic_calcPeriodic exchange
oCExchangePeriodicScreened_calcErfc-screened Periodic exchange
oCExchangeSlab_calcSlab-truncated exchange
oCExchangeSpherical_calcSpherical-truncated exchange
oCExchangeSphericalScreened_calcErfc-screened Spherical-truncated exchange
oCExCorrExchange-Correlation energy calculator
oCExCorr_OrbitalDep_GLLBscOrbital-dependent GLLBsc functional
oCFexAbstract base class for excess functionals
oCFex_H2O_BondedVoidsWater 'BondedVoids' excess functional from [29]
oCFex_H2O_FittedCorrelationsWater excess functional from [14]
oCFex_LJLennard Jones fluid treated as a mean field perturbation about a soft FMT core
oCFex_ScalarEOSScalar EOS functional from [26] and its extension from [31]
oCFieldDataManagedMemory wrapper with gridInfo and pending scale factor for ScalarField* classes
oCFluidComponentNamed fluid components for which bulk properties / geometries / excess functionals are available
oCFluidMixtureMixture of fluids that provides the total free energy functional for minimization Constructing Fex and IdealGas objects require a FluidMixture reference, to which they add themselves. The FluidMixture object is ready to use after initialize() is called
oCFluidSolverAbstract base class for the fluid solvers
oCFluidSolverParamsExtra parameters for fluids:
oCFmixAbstract base class for mixing functionals: interactions between fluids (beyond hard sphere and scaled coulomb)
oCFmix_GaussianKernelGaussian Kernel interaction functional
oCFmix_LJLennard-Jones interaction functional
oCFmixParamsParameters needed to mix fluids
oCFunctionalAbstract base class for functionals
oCFunctionalGGACommon interface to the compute kernels for GGA-like functionals
oCFunctionalLDACommon interface to the compute kernels shared by all LDA functionals
oCFunctionalMGGACommon interface to the compute kernels for mGGA-like functionals
oCGGA_calc
oCGGA_calc< GGA_X_GLLBsc, true, nCount >
oCGGA_calc< GGA_X_LB94, true, nCount >
oCGGA_calc< variant, false, nCount >Specialization of GGA_calc for functionals that do not spin-scale (correlation)
oCGGA_calc< variant, true, nCount >Specialization of GGA_calc for spin-scaling functionals (exchange and KE)
oCGpuLaunchConfigBase-class for launch configuration for gpu kernels
oCGpuLaunchConfig1D1D launch configuration
oCGpuLaunchConfig3D3D launch configuration
oCGpuLaunchConfigHalf3D3D launch configuration for symmetry-reduced G-space loops (z dimension folded for real data sets)
oCGridInfoSimulation grid descriptor
oCichar_traitsCase insensitive character trait
oCIcosahedronIcosahedron rotation group
oCIdealGasAbstract base class for an IdealGas evaluator
oCIdealGasMonoatomicIdealGas for monoatomic molecules (i.e. no orientation integral)
oCIdealGasMuEpsIdealGas for polyatomic molecules with the monopole-dipole 'MuEps' independent variables
oCIdealGasPomega
oCIdealGasPsiAlphaIdealGas for polyatomic molecules with the effective potential 'psi_alpha' independent variables
oCifstream
oCIncludeTXCWhich components to include in the results of ExCorr::operator()
oCIndexArrayManaged array of integers (indices)
oCIndexVecArrayManaged array of integer vectors
oCInvertKSInvert Kohn-Sham equations to get effective potential for a given electron density
oCIonDynamicsIonic dynamics (AIMD)
oCIonDynamicsParamsParameters to control IonicDynamics
oCIonicGradientVector space entry for ionic minimization (forces)
oCIonicMinimizerIonic minimizer
oCIonInfoContainer class for ionic system: collection of species, each with several atoms
oCistringstream
oCJeffereyAustinEOSJefferey-Austin equation of state for water
oCJeffereyAustinEOS_evalJefferey-Austin Equation of state for water
oCLatticeGradientVector-space entry for lattice minimization (stress and forces):
oCLatticeMinimizerLattice minimizer
oCLDA_calc
oCLDA_calc< LDA_KE_TF, nCount >Specialization of LDA_calc for Thomas-Fermi kinetic energy (compute directly in n[s])
oCLDA_calc< LDA_X_Slater, nCount >Specialization of LDA_calc for Slater exchange (compute directly in n[s]; zeta not required)
oCLDA_eval_C_PW
oCLDA_eval_C_PZ
oCLDA_eval_C_VWN
oCLinearPCMLinear solvation models: shared electrostatics implementation
oCLinearSolvable
oCLinkDescriptionGenerate a description functor for addDescriptions() from an EnumStringMap
oCManagedArray
oCManagedMemoryBase class for managed memory of a specified data type
oCManagedMemoryBaseBase class for managed-memory objects (that could potentially live on GPUs as well) with unspecified data type
oCmatrixGeneral complex matrix
oCmatrix33x3 matrix
oCmatrixScaledTransOpMatrix with a pending scale and transpose operation
oCmGGA_calc
oCmGGA_calc< variant, false, nCount >
oCmGGA_calc< variant, true, nCount >Specialization of mGGA_calc for spin-scaling functionals (exchange)
oCMinimizable
oCMinimizeParamsParameters to control the minimization algorithm
oCMoleculeMulti-site molecule model
oCMPIUtilMPI wrapper class
oCnAugmentFunctor
oCnAugmentGradFunctor
oCNonlinearPCMNonlinear solvation models: shared electrostatic part implementation
oCOctahedronOctahedron rotation group
oCofstream
oCostringstream
oCParamListWrapper to std::istringstream that eases parsing of input file command lines
oCPCMBase class for all PCMs
oCPeriodicLookup
oCPhononCalculate phonon dispersion, free energies and electron-phonon matrix elements
oCPhononEverythingAdd reference to class Phonon to Everything (for use with the parser)
oCPolarizabilityCalculate the polarizability in a convenient eigenbasis
oCPulayPulay mixing to optimize self-consistent field optimization @
oCPulayParamsParameters to control Pulay mixing
oCQuantumNumberQuantum number of Bloch state: k-point and spin
oCRadialFunctionGG-space radial function stored on a uniform grid (of |G|)
oCRadialFunctionRA function on a non-uniform real-space radial grid
oCRadialSchrodingerRadial schrodinger equation solver (non-interacting eigen-problem for an atom)
oCRealKernelSpecial class for storing real reciprocal-space kernels encountered ever so often for convolutions
oCS2_10design_60Spherical 10-design with 60 nodes
oCS2_11design_70Spherical 11-design with 70 nodes
oCS2_12design_84Spherical 12-design with 84 nodes
oCS2_13design_94Spherical 13-design with 94 nodes
oCS2_14design_108Spherical 14-design with 108 nodes
oCS2_15design_120Spherical 15-design with 120 nodes
oCS2_16design_144Spherical 16-design with 144 nodes
oCS2_17design_156Spherical 17-design with 156 nodes
oCS2_18design_180Spherical 18-design with 180 nodes
oCS2_19design_204Spherical 19-design with 204 nodes
oCS2_20design_216Spherical 20-design with 216 nodes
oCS2_21design_240Spherical 21-design with 240 nodes
oCS2_7design_24Spherical 7-design with 24 nodes
oCS2_8design_36Spherical 8-design with 36 nodes
oCS2_9design_48Spherical 9-design with 48 nodes
oCS2quadAbstract base class for a S2 quadrature definition (used to generate the SO3 qudarature)
oCSaLSANonlocal SaLSA [32] solvation model implementation (electrostatic part)
oCScalarEOSAbstract base class for the equation of state evaluator for ScalarEOS functionals
oCScalarEOS_evalBase class for equation of state evaluators
oCScalarFieldDataReal space real scalar field data Do not use this data structure directly or from a simple pointer ScalarFieldData*; work only with ScalarField's. The public functions of ScalarFieldData can be accessed with -> from the ScalarField
oCScalarFieldMultipletGeneric multiplet object with overloaded arithmetic
oCScalarFieldTildeDataReciprocal space real scalar field data Do not use this data structure directly or from a simple pointer ScalarFieldTildeData*; work only with ScalarFieldTilde's. The public functions of ScalarFieldTildeData can be accessed with -> from the ScalarFieldTilde
oCscaledTemplate to avoid (delay) scaling operations on linear objects
oCSCFSelf-Consistent Field method for converging electronic state
oCSCFparamsParameters controlling SCF iteration
oCSCFvariableVariable that is mixed during SCF Component names are density-like, but when mixing potential, they refer to corresponding gradient
oCSlabEpsilonSlab dielectric function calculator
oCSO3quadQuadrature for SO(3)
oCSpaceGroupOpSpace group operation r -> rot * r + a in real-space lattice coordinates
oCSpeciesInfoPseudopotential for a species of ions, and atom positions and other properties for that species
oCStaticLoopYlm
oCStaticLoopYlm< Nlm, Functor, 0 >
oCStaticLoopYlmTag
oCStopWatch
oCSupercellSupercell corresponding to a given k-point mesh
oCSymmetriesSymmetry detection and symmetrization of various quantities
oCTaoMasonEOSTao-Mason equation of state for moderately polar liquids
oCTaoMasonEOS_evalTao-Mason equation of state [F. Tao and E. A. Mason, J. Chem. Phys. 100, 9075 (1994)]
oCTaskDivisionHelper for optimally dividing a specified number of (equal) tasks over MPI
oCtensor3Symmetric traceless rank-2 tensor in 3D
oCTetrahedronTetrahedron rotation group
oCtiledBlockMatrixA block matrix formed by repeating (tiling) a dense matrix along the diagonal
oCTranslationOperatorAbstract base class for translation operators
oCTranslationOperatorFourierThe exact translation operator in PW basis, although much slower and with potential ringing issues
oCTranslationOperatorSplineTranslation operator which works in real space using interpolating splines
oCVanDerWaalsDFT-D2 pair potential dispersion correction [9]
oCVDWCouplingVan der Waals coupling between atoms from electronic DFT and fluid density fields
oCvector3Generic 3-vector
oCVibrationsVibrational modes and free energy calculator
oCWannierCompute Maximally-Localized Wannier Functions
oCWannierEverythingVersion of Everything with Wannier added
oCWannierGradientState / vector space entry for wannier minimization
oCWannierMinimizerBase class for different wannier minimizers:
oCWannierMinimizerFDWannier minimization with k-point finite difference localization measure
oCWannierMinimizerRSWannier minimization with real-space localization measure
oCWignerSeitzWigner-Seitz construction for a 3D lattice (and 2D lattice with orthogonal 3rd direction)
\CYlmProdTermTerm in real spherical harmonic expansion of a product of two real spherical harmonics