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Class List

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

[detail level 123]

NonlinearPCMeval | |

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 | |

ColumnBundle | |

ColumnBundleMatrixProduct | ColumnBundle with a pending matrix multiply (on the right side) |

ColumnBundleReadConversion | |

ColumnBundleTransform | Handle transformation of ColumnBundles upon symmetry operations |

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 |

Dump | Stores the list of what to dump and when, and implements the functions to do so |

DumpSelfInteractionCorrection | |

EdiffCheck | |

ElecGradient | |

ElecInfo | |

ElecMinimizer | |

ElectronScattering | |

ElecVars | |

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 | |

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 |

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 |

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 |

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) |

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 | |

StaticLoopYlm | |

StaticLoopYlm< Nlm, Functor, 0 > | |

StaticLoopYlmTag | |

StopWatch | |

Supercell | Supercell corresponding to a given k-point mesh |

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 | |

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 |

WannierEverything | Version of Everything with Wannier added |

WannierGradient | |

WannierMinimizer | Base class for different wannier minimizers: |

WannierMinimizerFD | |

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 |