  NonlinearPCMeval | |
   Screening | Helper class for ionic screening portion of NonlinearPCM |
 Dielectric | Helper class for dielectric portion of NonlinearPCM |
| QuinticSpline | C4-continuous interpolation using quintic splines |
| YlmInternal | |
| array | |
| Atom | Information required for pair-potential evaluations |
| AutoThreadCount | Maintain thread timing statistics and automatically choose the optimum number of threads |
| BandDavidson | |
| BandMinimizer | |
| Basis | |
| BlipConverter | |
| BlipResampler | |
| BlockRotationMatrix | Block rotation matrix: used for symmetrization of electronic states |
| BulkEpsilon | |
| Cbar | Compute Cbar_k^sigma - the gaussian convolved cylindrical coulomb kernel - by numerical quadrature |
| Cbar_k_sigma | Look-up table for Cbar_k^sigma(rho) for specific values of k and sigma |
| ChargedDefect | |
| Center | |
| ColumnBundle | |
| ColumnBundleMatrixProduct | ColumnBundle with a pending matrix multiply (on the right side) |
| ColumnBundleReadConversion | |
| ColumnBundleTransform | Handle transformation of ColumnBundles upon symmetry operations |
| BasisWrapper | |
| Command | Abstract base class for all commands |
| CommandMinimize | Abstract base class for all the minimize commands |
| complex | Complex number (need to define our own because we need operators for gpu code as well) |
| complexScalarFieldData | Real 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 |
| complexScalarFieldTildeData | Reciprocal 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 |
| Conjugator | |
| Conjugator< complex, false, false, false > | |
| Conjugator< complex, false, true, false > | |
| Conjugator< complex, false, true, true > | |
| Conjugator< complex, true, false, false > | |
| Conjugator< complex, true, true, false > | |
| Conjugator< complex, true, true, true > | |
| Conjugator< double, false, false, false > | |
| Conjugator< double, false, true, false > | |
| Control | |
| ConvCoupling | Convolution coupling between electrons and fluids |
| Coulomb | Abstract base class for the (optionally truncated) Coulomb interaction |
| CoulombCylindrical | Coulomb interaction for a 1D periodic system, truncated on a cylinder |
| CoulombIsolated | Coulomb interaction for an isolated system (no periodicity), truncated on the Wigner-Seitz cell |
| CoulombKernel | Wigner-Seitz truncated coulomb kernel generator |
| CoulombParams | |
| CoulombPeriodic | Untruncated Coulomb interaction |
| CoulombPeriodic_calc | Periodic coulomb interaction (4 pi/G^2) |
| CoulombSlab | Coulomb interaction for a 2D periodic system, truncated on the transverse Wigner-Seitz cell |
| CoulombSlab_calc | Slab-truncated coulomb interaction |
| CoulombSpherical | Coulomb interaction for an isolated system (no periodicity), truncated on a sphere |
| CoulombSpherical_calc | Sphere-truncated coulomb interaction |
| CoulombWire | Coulomb interaction for a 1D periodic system, truncated on the transverse Wigner-Seitz cell |
| DeprecatedCommand | Base class for a deprecated command which will translate old syntax into the new command that replaces it |
| diagMatrix | Real diagonal matrix |
| DOS | (Weighted-) density of states calculator |
 Weight | Weight-function definition |
 OrbitalDesc | |
| Dump | Stores the list of what to dump and when, and implements the functions to do so |
| DumpSelfInteractionCorrection | |
| EdiffCheck | |
| ElecGradient | |
| ElecInfo | |
| ElecMinimizer | |
| ElectronScattering | |
| ElecVars | |
| BoxPotential | |
| Energies | |
| EnergyComponents | |
| EnumStringMap | A template to ease option parsing (maps enums <–> strings) |
| ErfFMTweight | Utility for creating soft FMT weight functions |
| EulerProduct | Outer-product quadrature on ZYZ euler angles |
| Everything | |
| Ewald | Abstract base class for Ewald summation in arbitrary dimension |
| ExactExchange | |
| ExchangeEval | Helper class for evaluating regularized Coulomb kernel for exchange |
| ExchangePeriodic_calc | Periodic exchange |
| ExchangePeriodicScreened_calc | Erfc-screened Periodic exchange |
| ExchangeSlab_calc | Slab-truncated exchange |
| ExchangeSpherical_calc | Spherical-truncated exchange |
| ExchangeSphericalScreened_calc | Erfc-screened Spherical-truncated exchange |
| ExCorr | |
| OrbitalDep | Abstract base class (interface specification) for orbital-dependent potential functionals |
| ExCorr_OrbitalDep_GLLBsc | |
| Fex | Abstract base class for excess functionals |
| Fex_H2O_BondedVoids | |
| Fex_H2O_FittedCorrelations | |
| Fex_LJ | Lennard Jones fluid treated as a mean field perturbation about a soft FMT core |
| Fex_ScalarEOS | |
| FieldData | Base class for ScalarFieldData and ScalarFieldTildeData |
| PrivateTag | Used to prevent direct use of ScalarField constructors, and force the shared_ptr usage |
| FluidComponent | Named fluid components for which bulk properties / geometries / excess functionals are available |
| FluidMixture | Mixture 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 |
| Outputs | Optional outputs for operator() and getFreeEnergy(), retrieve results for all non-null pointers |
| FluidSolver | Abstract base class for the fluid solvers |
| FluidSolverParams | Extra parameters for fluids: |
| Fmix | Abstract base class for mixing functionals: interactions between fluids (beyond hard sphere and scaled coulomb) |
| Fmix_GaussianKernel | Gaussian Kernel interaction functional |
| Fmix_LJ | Lennard-Jones interaction functional |
| FmixParams | Parameters needed to mix fluids |
| Functional | Abstract base class for functionals |
| FunctionalGGA | Common interface to the compute kernels for GGA-like functionals |
| FunctionalLDA | Common interface to the compute kernels shared by all LDA functionals |
| FunctionalMGGA | Common interface to the compute kernels for mGGA-like functionals |
| GGA_calc | |
| GGA_calc< GGA_X_GLLBsc, true, nCount > | |
| GGA_calc< GGA_X_LB94, true, nCount > | |
| GGA_calc< variant, false, nCount > | Specialization of GGA_calc for functionals that do not spin-scale (correlation) |
| GGA_calc< variant, true, nCount > | Specialization of GGA_calc for spin-scaling functionals (exchange and KE) |
| GpuLaunchConfig | Base-class for launch configuration for gpu kernels |
| GpuLaunchConfig1D | 1D launch configuration |
| GpuLaunchConfig3D | 3D launch configuration |
| GpuLaunchConfigHalf3D | 3D launch configuration for symmetry-reduced G-space loops (z dimension folded for real data sets) |
| GridInfo | Simulation grid descriptor |
| ichar_traits | Case insensitive character trait |
| Icosahedron | Icosahedron rotation group |
| IdealGas | Abstract base class for an IdealGas evaluator |
| IdealGasMonoatomic | IdealGas for monoatomic molecules (i.e. no orientation integral) |
| IdealGasMuEps | IdealGas for polyatomic molecules with the monopole-dipole 'MuEps' independent variables |
| IdealGasPomega | |
| IdealGasPsiAlpha | IdealGas for polyatomic molecules with the effective potential 'psi_alpha' independent variables |
| ifstream | |
| IncludeTXC | Which components to include in the results of ExCorr::operator() |
| InvertKS | Invert Kohn-Sham equations to get effective potential for a given electron density |
| IonDynamics | |
| IonDynamicsParams | Parameters to control the Verlet algorithm |
| IonicGradient | Object to hold all the forces |
| IonicMinimizer | |
| IonInfo | |
| istringstream | |
| JeffereyAustinEOS | Jefferey-Austin equation of state for water |
| JeffereyAustinEOS_eval | |
| LatticeMinimizer | |
| LDA_calc | |
| LDA_calc< LDA_KE_TF, nCount > | Specialization of LDA_calc for Thomas-Fermi kinetic energy (compute directly in n[s]) |
| LDA_calc< LDA_X_Slater, nCount > | Specialization of LDA_calc for Slater exchange (compute directly in n[s]; zeta not required) |
| LDA_eval_C_PW | |
| LDA_eval_C_PZ | |
| LDA_eval_C_VWN | |
| lDivergence_staticLoop | |
| lDivergence_staticLoop< l,-1 > | |
| lGradient_staticLoop | |
| lGradient_staticLoop< l,-1 > | |
| LinearPCM | |
| LinearSolvable | |
| LinkDescription | Generate a description functor for addDescriptions() from an EnumStringMap |
| ManagedMemory | Base class for managed-memory objects (that could potentially live on GPUs as well) |
| matrix | General complex matrix |
| matrix3 | |
| matrixScaledTransOp | Matrix with a pending scale and transpose operation |
| mGGA_calc | |
| mGGA_calc< variant, false, nCount > | |
| mGGA_calc< variant, true, nCount > | Specialization of mGGA_calc for spin-scaling functionals (exchange) |
| Minimizable | |
| MinimizeParams | Parameters to control the minimization algorithm |
| Molecule | Multi-site molecule model |
| Site | |
| MPIUtil | MPI wrapper class |
| nAugmentFunctor | |
| nAugmentGradFunctor | |
| NonlinearPCM | |
| Octahedron | Octahedron rotation group |
| ofstream | |
| ostringstream | |
| ParamList | Wrapper to std::istringstream that eases parsing of input file command lines |
| PCM | Base class for all PCMs |
| PeriodicLookup | |
| Phonon | Calculate phonon dispersion, free energies and electron-phonon matrix elements |
| PhononEverything | Add reference to class Phonon to Everything (for use with the parser) |
| Polarizability | Calculate the polarizability in a convenient eigenbasis |
| Pulay | Pulay mixing to optimize self-consistent field optimization @ |
| PulayParams | Parameters to control Pulay mixing |
| QuantumNumber | |
| RadialFunctionG | G-space radial function stored on a uniform grid (of |G|) |
| RadialFunctionR | A function on a non-uniform real-space radial grid |
| RadialSchrodinger | Radial schrodinger equation solver (non-interacting eigen-problem for an atom) |
| Outputs | Optional outputs from compute: retrieve all non-null quantities |
| RealKernel | Special class for storing real reciprocal-space kernels encountered ever so often for convolutions |
| S2_10design_60 | Spherical 10-design with 60 nodes |
| S2_11design_70 | Spherical 11-design with 70 nodes |
| S2_12design_84 | Spherical 12-design with 84 nodes |
| S2_13design_94 | Spherical 13-design with 94 nodes |
| S2_14design_108 | Spherical 14-design with 108 nodes |
| S2_15design_120 | Spherical 15-design with 120 nodes |
| S2_16design_144 | Spherical 16-design with 144 nodes |
| S2_17design_156 | Spherical 17-design with 156 nodes |
| S2_18design_180 | Spherical 18-design with 180 nodes |
| S2_19design_204 | Spherical 19-design with 204 nodes |
| S2_20design_216 | Spherical 20-design with 216 nodes |
| S2_21design_240 | Spherical 21-design with 240 nodes |
| S2_7design_24 | Spherical 7-design with 24 nodes |
| S2_8design_36 | Spherical 8-design with 36 nodes |
| S2_9design_48 | Spherical 9-design with 48 nodes |
| S2quad | Abstract base class for a S2 quadrature definition (used to generate the SO3 qudarature) |
| SaLSA | |
| ScalarEOS | Abstract base class for the equation of state evaluator for ScalarEOS functionals |
| ScalarEOS_eval | |
| ScalarFieldData | Real 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 |
| ScalarFieldMultiplet | Generic multiplet object with overloaded arithmetic |
| ScalarFieldTildeData | Reciprocal 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 |
| scaled | |
| SCF | Self-Consistent Field method for converging electronic state |
| SCFparams | |
| SCFvariable | Variable that is mixed during SCF Component names are density-like, but when mixing potential, they refer to corresponding gradient |
| SlabEpsilon | |
| SO3quad | Quadrature for SO(3) |
| SpaceGroupOp | Space group operation r -> rot * r + a in real-space lattice coordinates |
| SpeciesInfo | |
| Constraint | Contains the information on the constraints of motion for each ion |
| StaticLoopYlm | |
| StaticLoopYlm< Nlm, Functor, 0 > | |
| StaticLoopYlmTag | |
| StopWatch | |
| Supercell | Supercell corresponding to a given k-point mesh |
| KmeshTransform | |
| Symmetries | |
| TaoMasonEOS | Tao-Mason equation of state for moderately polar liquids |
| TaoMasonEOS_eval | Tao-Mason equation of state [F. Tao and E. A. Mason, J. Chem. Phys. 100, 9075 (1994)] |
| TaskDivision | |
| tensor3 | Symmetric traceless rank-2 tensor in 3D |
| Tetrahedron | Tetrahedron rotation group |
| tiledBlockMatrix | A block matrix formed by repeating (tiling) a dense matrix along the diagonal |
| TranslationOperator | Abstract base class for translation operators |
| TranslationOperatorFourier | The exact translation operator in PW basis, although much slower and with potential ringing issues |
| TranslationOperatorSpline | Translation operator which works in real space using interpolating splines |
| VanDerWaals | |
| AtomParams | C6 and R0 parameters for the VDW interactions |
| VDWCoupling | Van der Waals coupling between atoms from electronic DFT and fluid density fields |
| vector3 | Generic 3-vector |
| Vibrations | |
| Wannier | Compute Maximally-Localized Wannier Functions |
| AtomicOrbital | |
| TrialOrbital | |
| WannierEverything | Version of Everything with Wannier added |
| WannierGradient | |
| WannierMinimizer | Base class for different wannier minimizers: |
| KmeshEntry | Entry in the k-point mesh, including state of minimizer (subspace rotations) |
| Kpoint | Entries in the k-point mesh |
| WannierMinimizerFD | |
| Edge | An edge of the k-mesh involved in the finite difference formula |
| WannierMinimizerRS | |
| WignerSeitz | Wigner-Seitz construction for a 3D lattice (2D lattice may be handled with orthogonal 3rd direction) |
| YlmProdTerm | Term in real spherical harmonic expansion of a product of two real spherical harmonics |
