| ►ND3 | DFT-D3 parameters for all elements |
| CAtomParams | Parameter set per atom type |
| CPairParams | Parameter set per pair of atom types |
| ►NNonlinearPCMeval | Helper classes for NonlinearPCM |
| CScreening | Helper class for ionic screening portion of NonlinearPCM |
| CDielectric | Helper class for dielectric portion of NonlinearPCM |
| Carray | |
| CAtom | Information required for pair-potential evaluations |
| CAtomicMode | |
| CAtomPerturbation | |
| CBandDavidson | Davidson eigensolver |
| CBandMinimizer | Conjugate gradients eigen-solver |
| CBasis | Wavefunction basis |
| CBGWparams | Parameters for BGW output |
| CBlipConverter | |
| CBlipResampler | |
| CBlockRotationMatrix | Block rotation matrix: used for symmetrization of electronic states |
| CBulkEpsilon | Bulk dielectric function calculator |
| CCbar | Compute Cbar_k^sigma - the gaussian convolved cylindrical coulomb kernel - by numerical quadrature |
| CCbar_k_sigma | |
| ►CChargedDefect | Charged defect correction calculator |
| CCenter | Model charge decsription (one for each defect in unit cell) |
| CColumnBundle | Wavefunction data structure |
| CColumnBundleMatrixProduct | ColumnBundle with a pending matrix multiply (on the right side) |
| ►CColumnBundleTransform | Handle transformation of ColumnBundles upon symmetry operations |
| CBasisWrapper | |
| CCommand | Abstract base class for all commands |
| CCommandMinimize | Abstract base class for all the minimize commands |
| Ccomplex | Complex number (need to define our own because we need operators for gpu code as well) |
| CcomplexScalarFieldData | 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 |
| CcomplexScalarFieldTildeData | 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 |
| CControl | Miscellaneous flags controlling electronic DFT |
| CConvCoupling | Convolution coupling between electrons and fluids |
| CCoulomb | Abstract base class for the (optionally truncated) Coulomb interaction |
| CCoulombCylindrical | Coulomb interaction for a 1D periodic system, truncated on a cylinder |
| CCoulombIonKernel_calc | Lattice derivative calculation for ionKernel used in embedded mode |
| CCoulombIsolated | Coulomb interaction for an isolated system (no periodicity), truncated on the Wigner-Seitz cell |
| CCoulombKernel | Wigner-Seitz truncated coulomb kernel generator |
| CCoulombParams | Parameters controlling Coulomb interactions |
| CCoulombPeriodic | Untruncated Coulomb interaction |
| CCoulombPeriodic_calc | Periodic coulomb interaction (4 pi/G^2) |
| CCoulombSlab | Coulomb interaction for a 2D periodic system, truncated on the transverse Wigner-Seitz cell |
| CCoulombSlab_calc | Slab-truncated coulomb interaction |
| CCoulombSpherical | Coulomb interaction for an isolated system (no periodicity), truncated on a sphere |
| CCoulombSpherical_calc | Sphere-truncated coulomb interaction |
| CCoulombWire | Coulomb interaction for a 1D periodic system, truncated on the transverse Wigner-Seitz cell |
| ►CDefectSupercell | |
| CCachedProjections | |
| CDeprecatedCommand | Base class for a deprecated command which will translate old syntax into the new command that replaces it |
| CdiagMatrix | Real diagonal matrix |
| ►CDOS | (Weighted-) density of states calculator |
| ►CWeight | Weight-function definition |
| COrbitalDesc | |
| CDump | Stores list of what to output and when, and implements functions to do so |
| CDumpCprime | |
| CDumpSelfInteractionCorrection | Output self-interaction correction for the KS eigenvalues |
| CEdiffCheck | Energy difference convergence check |
| CElecGradient | Vector space entry for electronic minimization |
| ►CElecInfo | Electronic system auxiliary information, fillings and related functions |
| CColumnBundleReadConversion | < Utility to convert columnbundle basis / bands |
| CElecMinimizer | Variational total energy minimizer for electrons |
| CElectricFieldPerturbation | |
| CElectronScattering | Electron-electron scattering (ImSigma_ee) calculator |
| ►CElecVars | Electronic variables and main energy calculator |
| CBoxPotential | < box potetial desciptor |
| CEnergies | Electronic energy components |
| CEnergyComponents | |
| CEnumStringMap | A template to ease option parsing (maps enums <--> strings) |
| CErfFMTweight | Utility for creating (optionally soft) FMT weight functions |
| CEulerProduct | Outer-product quadrature on ZYZ euler angles |
| CEverything | Container class that contains, well, everything |
| CEwald | Abstract base class for Ewald summation in arbitrary dimension |
| CExactExchange | Exact-exchange calculator |
| CExchangeEval | Helper class for evaluating regularized Coulomb kernel for exchange |
| CExchangePeriodic_calc | Periodic exchange |
| CExchangePeriodicScreened_calc | Erfc-screened Periodic exchange |
| CExchangeSlab_calc | Slab-truncated exchange |
| CExchangeSpherical_calc | Spherical-truncated exchange |
| CExchangeSphericalScreened_calc | Erfc-screened Spherical-truncated exchange |
| ►CExCorr | Exchange-Correlation energy calculator |
| COrbitalDep | Abstract base class (interface specification) for orbital-dependent potential functionals |
| CExCorr_OrbitalDep_GLLBsc | Orbital-dependent GLLBsc functional |
| CFex | Abstract base class for excess functionals |
| CFex_H2O_BondedVoids | Water 'BondedVoids' excess functional from [34] |
| CFex_H2O_FittedCorrelations | Water excess functional from [17] |
| CFex_LJ | Lennard Jones fluid treated as a mean field perturbation about a soft FMT core |
| CFex_ScalarEOS | Scalar EOS functional from [31] and its extension from [36] |
| ►CFieldData | ManagedMemory wrapper with gridInfo and pending scale factor for ScalarField* classes |
| CPrivateTag | Used to prevent direct use of ScalarField constructors, and force the shared_ptr usage |
| ►CFluidComponent | Named fluid components for which bulk properties / geometries / excess functionals are available |
| CPoleLD | |
| ►CFluidMixture | 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 |
| COutputs | Optional outputs for operator() and getFreeEnergy(), retrieve results for all non-null pointers |
| ►CFluidSolver | Abstract base class for the fluid solvers |
| CSusceptibilityTerm | |
| CFluidSolverParams | Extra parameters for fluids: |
| CFmix | Abstract base class for mixing functionals: interactions between fluids (beyond hard sphere and scaled coulomb) |
| CFmix_GaussianKernel | Gaussian Kernel interaction functional |
| CFmix_LJ | Lennard-Jones interaction functional |
| CFmixParams | Parameters needed to mix fluids |
| CFunctional | Abstract base class for functionals |
| CFunctionalGGA | Common interface to the compute kernels for GGA-like functionals |
| CFunctionalLDA | Common interface to the compute kernels shared by all LDA functionals |
| CFunctionalMGGA | Common interface to the compute kernels for mGGA-like functionals |
| CGGA_calc | |
| CGGA_calc< GGA_X_GLLBsc, true, nCount > | |
| CGGA_calc< GGA_X_LB94, true, nCount > | |
| CGGA_calc< variant, false, nCount > | Specialization of GGA_calc for functionals that do not spin-scale (correlation) |
| CGGA_calc< variant, true, nCount > | Specialization of GGA_calc for spin-scaling functionals (exchange and KE) |
| CGpuLaunchConfig | Base-class for launch configuration for gpu kernels |
| CGpuLaunchConfig1D | 1D launch configuration |
| CGpuLaunchConfig3D | 3D launch configuration |
| CGpuLaunchConfigHalf3D | 3D launch configuration for symmetry-reduced G-space loops (z dimension folded for real data sets) |
| CGridInfo | Simulation grid descriptor |
| Cichar_traits | Case insensitive character trait |
| CIcosahedron | Icosahedron rotation group |
| CIdealGas | Abstract base class for an IdealGas evaluator |
| CIdealGasMonoatomic | IdealGas for monoatomic molecules (i.e. no orientation integral) |
| CIdealGasMuEps | IdealGas for polyatomic molecules with the monopole-dipole 'MuEps' independent variables |
| CIdealGasPomega | |
| CIdealGasPsiAlpha | IdealGas for polyatomic molecules with the effective potential 'psi_alpha' independent variables |
| Cifstream | |
| CIncludeTXC | Which components to include in the results of ExCorr::operator() |
| CIndexArray | Managed array of integers (indices) |
| CIndexVecArray | Managed array of integer vectors |
| CInitParams | Parameters used for common initialization functions |
| CInvertKS | Invert Kohn-Sham equations to get effective potential for a given electron density |
| CIonicDynamics | Ionic dynamics (AIMD) |
| CIonicDynamicsParams | Parameters to control IonicDynamics |
| CIonicGaussianPotential | Gaussian potential and forces on atoms, centered at origin |
| CIonicGradient | Vector space entry for ionic minimization (forces) |
| CIonicMinimizer | Ionic minimizer |
| CIonInfo | Container class for ionic system: collection of species, each with several atoms |
| Cistringstream | |
| CJeffereyAustinEOS | Jefferey-Austin equation of state for water |
| CJeffereyAustinEOS_eval | Jefferey-Austin Equation of state for water |
| CLatticeGradient | Vector-space entry for lattice minimization (stress and forces): |
| CLatticeMinimizer | Lattice minimizer |
| CLDA_calc | |
| CLDA_calc< LDA_KE_TF, nCount > | Specialization of LDA_calc for Thomas-Fermi kinetic energy (compute directly in n[s]) |
| CLDA_calc< LDA_X_Slater, nCount > | Specialization of LDA_calc for Slater exchange (compute directly in n[s]; zeta not required) |
| CLDA_eval_C_PW | |
| CLDA_eval_C_PZ | |
| CLDA_eval_C_VWN | |
| CLinearPCM | Linear solvation models: shared electrostatics implementation |
| CLinearSolvable | |
| CLinearSolvableIndefinite | |
| CLinkDescription | Generate a description functor for addDescriptions() from an EnumStringMap |
| CLongRangeSum | Long range sum over G-vectors used for polar corrections |
| CLongRangeSum2D | Long range sum over G-vectors used for polar corrections |
| CManagedArray | |
| CManagedMemory | Base class for managed memory of a specified data type |
| CManagedMemoryBase | Base class for managed-memory objects (that could potentially live on GPUs as well) with unspecified data type |
| Cmatrix | General complex matrix |
| Cmatrix3 | 3x3 matrix |
| CmatrixScaledTransOp | Matrix with pending scale, submatrix and/or transpose operations |
| CmGGA_calc | |
| CmGGA_calc< variant, false, nCount > | |
| CmGGA_calc< variant, true, nCount > | Specialization of mGGA_calc for spin-scaling functionals (exchange) |
| CMinimizable | |
| CMinimizeParams | Parameters to control the minimization algorithm |
| ►CMolecule | Multi-site molecule model |
| CSite | |
| ►CMPIUtil | MPI wrapper class |
| CProcDivision | Helper for dividing MPI processes into groups |
| CnAugmentFunctor | |
| CnAugmentGradFunctor | |
| CNonlinearPCM | Nonlinear solvation models: shared electrostatic part implementation |
| COctahedron | Octahedron rotation group |
| Cofstream | |
| Costringstream | |
| CParamList | Wrapper to std::istringstream that eases parsing of input file command lines |
| CPCM | Base class for all PCMs |
| CPeriodicLookup | |
| CPerturbation | |
| CPerturbationGradient | |
| CPerturbationInfo | |
| CPerturbationSolver | |
| CPhonon | Calculate phonon dispersion, free energies and electron-phonon matrix elements |
| CPhononEverything | Add reference to class Phonon to Everything (for use with the parser) |
| CPolarizability | Calculate the polarizability in a convenient eigenbasis |
| CPulay | Pulay mixing to optimize self-consistent field optimization @ |
| CPulayParams | Parameters to control Pulay mixing |
| CQuantumNumber | Quantum number of Bloch state: k-point and spin |
| CRadialFunctionG | G-space radial function stored on a uniform grid (of |G|) |
| CRadialFunctionR | A function on a non-uniform real-space radial grid |
| ►CRadialSchrodinger | Radial schrodinger equation solver (non-interacting eigen-problem for an atom) |
| COutputs | Optional outputs from compute: retrieve all non-null quantities |
| CRealKernel | Special class for storing real reciprocal-space kernels encountered ever so often for convolutions |
| CRhoPerturbation | |
| CS2_10design_60 | Spherical 10-design with 60 nodes |
| CS2_11design_70 | Spherical 11-design with 70 nodes |
| CS2_12design_84 | Spherical 12-design with 84 nodes |
| CS2_13design_94 | Spherical 13-design with 94 nodes |
| CS2_14design_108 | Spherical 14-design with 108 nodes |
| CS2_15design_120 | Spherical 15-design with 120 nodes |
| CS2_16design_144 | Spherical 16-design with 144 nodes |
| CS2_17design_156 | Spherical 17-design with 156 nodes |
| CS2_18design_180 | Spherical 18-design with 180 nodes |
| CS2_19design_204 | Spherical 19-design with 204 nodes |
| CS2_20design_216 | Spherical 20-design with 216 nodes |
| CS2_21design_240 | Spherical 21-design with 240 nodes |
| CS2_7design_24 | Spherical 7-design with 24 nodes |
| CS2_8design_36 | Spherical 8-design with 36 nodes |
| CS2_9design_48 | Spherical 9-design with 48 nodes |
| CS2quad | Abstract base class for a S2 quadrature definition (used to generate the SO3 qudarature) |
| CSaLSA | Nonlocal SaLSA [37] solvation model implementation (electrostatic part) |
| CScalarEOS | Abstract base class for the equation of state evaluator for ScalarEOS functionals |
| CScalarEOS_eval | Base class for equation of state evaluators |
| CScalarFieldData | 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 |
| CScalarFieldMultiplet | Generic multiplet object with overloaded arithmetic |
| CScalarFieldTildeData | 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 |
| Cscaled | Template to avoid (delay) scaling operations on linear objects |
| CSCF | Self-Consistent Field method for converging electronic state |
| CSCFparams | Parameters controlling SCF iteration |
| CSCFvariable | Variable that is mixed during SCF Component names are density-like, but when mixing potential, they refer to corresponding gradient |
| CSlabEpsilon | Slab dielectric function calculator |
| CSO3quad | Quadrature for SO(3) |
| CSolverParams | Parameters to control the minimization algorithm |
| CSpaceGroupOp | Space group operation r -> rot * r + a in real-space lattice coordinates |
| ►CSpeciesInfo | Pseudopotential for a species of ions, and atom positions and other properties for that species |
| CConstraint | Contains the information on the constraints of motion for each ion |
| CSpringConstant | |
| CStaticLoopYlm | |
| CStaticLoopYlm< Nlm, Functor, 0 > | |
| CStaticLoopYlmTag | |
| CStopWatch | |
| ►CSupercell | Supercell corresponding to a given k-point mesh |
| CKmeshTransform | |
| CsymmetricMatrix3 | Symmetric matrix that stores only non-redundant entries (with limited operations) |
| CSymmetries | Symmetry detection and symmetrization of various quantities |
| CTaoMasonEOS | Tao-Mason equation of state for moderately polar liquids |
| CTaoMasonEOS_eval | Tao-Mason equation of state [F. Tao and E. A. Mason, J. Chem. Phys. 100, 9075 (1994)] |
| CTaskDivision | Helper for optimally dividing a specified number of (equal) tasks over MPI |
| Ctensor3 | Symmetric traceless rank-2 tensor in 3D |
| CTestPerturbation | |
| CTetrahedralDOS | Evaluate DOS using the tetrahedron method |
| CTetrahedron | Tetrahedron rotation group |
| CtiledBlockMatrix | A block matrix formed by repeating (tiling) a dense matrix along the diagonal |
| CTranslationOperator | Abstract base class for translation operators |
| CTranslationOperatorFourier | The exact translation operator in PW basis, although much slower and with potential ringing issues |
| CTranslationOperatorSpline | Translation operator which works in real space using interpolating splines |
| CVanDerWaals | Abstract base class of pair-potential dispersion correction methods |
| ►CVanDerWaalsD2 | DFT-D2 pair potential dispersion correction [11] |
| CAtomParams | C6 and R0 parameters for the VDW interactions |
| CVanDerWaalsD3 | DFT-D3 pair potential dispersion correction [25] |
| CVDWCoupling | Van der Waals coupling between atoms from electronic DFT and fluid density fields |
| Cvector3 | Generic 3-vector |
| CVextPerturbation | |
| CVibrations | Vibrational modes and free energy calculator |
| ►CWannier | Compute Maximally-Localized Wannier Functions |
| CAtomicOrbital | |
| CTrialOrbital | |
| CWannierEverything | Version of Everything with Wannier added |
| CWannierGradient | State / vector space entry for wannier minimization |
| ►CWannierMinimizer | Base class for different wannier minimizers: |
| CKmeshEntry | Entry in the k-point mesh, including state of minimizer (subspace rotations) |
| CKpoint | Entries in the k-point mesh |
| ►CWannierMinimizerFD | Wannier minimization with k-point finite difference localization measure |
| CEdge | An edge of the k-mesh involved in the finite difference formula |
| CWannierMinimizerRS | Wannier minimization with real-space localization measure |
| CWignerSeitz | Wigner-Seitz construction for a 3D lattice (and 2D lattice with orthogonal 3rd direction) |
| CYlmProdTerm | Term in real spherical harmonic expansion of a product of two real spherical harmonics |
