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Class List

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

[detail level 123]

MinimizeLinmin | Line 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 |

Moments | Helper functions for moment calculations |

NonlinearPCMeval | Helper classes for NonlinearPCM |

QuinticSpline | C4-continuous interpolation using quintic splines |

Random | Random number generation |

ShapeFunction | Original shape function from [22], [14] and [11] |

ShapeFunctionCANDLE | Shape function in CANDLE [29] |

ShapeFunctionSCCS | Shape function for SCCS models [1] |

ShapeFunctionSGA13 | Shape function for [32] |

ShapeFunctionSoftSphere | Shape function for the soft-sphere model [7] |

YlmInternal | |

array | |

Atom | Information required for pair-potential evaluations |

AutoThreadCount | Maintain thread timing statistics and automatically choose the optimum number of threads |

BandDavidson | Davidson eigensolver |

BandMinimizer | Conjugate gradients eigen-solver |

Basis | Wavefunction basis |

BGWparams | Parameters for BGW output |

BlipConverter | |

BlipResampler | |

BlockRotationMatrix | Block rotation matrix: used for symmetrization of electronic states |

BulkEpsilon | Bulk dielectric function calculator |

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 | Charged defect correction calculator |

ColumnBundle | Wavefunction data structure |

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

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 |

Control | Miscellaneous flags controlling electronic DFT |

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 | Parameters controlling Coulomb interactions |

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 list of what to output and when, and implements functions to do so |

DumpSelfInteractionCorrection | Output self-interaction correction for the KS eigenvalues |

EdiffCheck | Energy difference convergence check |

ElecGradient | Vector space entry for electronic minimization |

ElecInfo | Electronic system auxiliary information, fillings and related functions |

ElecMinimizer | Variational total energy minimizer for electrons |

ElectronScattering | Electron-electron scattering (ImSigma_ee) calculator |

ElecVars | Electronic variables and main energy calculator |

Energies | Electronic energy components |

EnergyComponents | |

EnumStringMap | A template to ease option parsing (maps enums <–> strings) |

ErfFMTweight | Utility for creating (optionally soft) FMT weight functions |

EulerProduct | Outer-product quadrature on ZYZ euler angles |

Everything | Container class that contains, well, everything |

Ewald | Abstract base class for Ewald summation in arbitrary dimension |

ExactExchange | Exact-exchange calculator |

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 | Exchange-Correlation energy calculator |

ExCorr_OrbitalDep_GLLBsc | Orbital-dependent GLLBsc functional |

Fex | Abstract base class for excess functionals |

Fex_H2O_BondedVoids | Water 'BondedVoids' excess functional from [31] |

Fex_H2O_FittedCorrelations | Water excess functional from [16] |

Fex_LJ | Lennard Jones fluid treated as a mean field perturbation about a soft FMT core |

Fex_ScalarEOS | Scalar EOS functional from [28] and its extension from [33] |

FieldData | ManagedMemory wrapper with gridInfo and pending scale factor for ScalarField* classes |

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() |

IndexArray | Managed array of integers (indices) |

IndexVecArray | Managed array of integer vectors |

InitParams | Parameters used for common initialization functions |

InvertKS | Invert Kohn-Sham equations to get effective potential for a given electron density |

IonDynamics | Ionic dynamics (AIMD) |

IonDynamicsParams | Parameters to control IonicDynamics |

IonicGradient | Vector space entry for ionic minimization (forces) |

IonicMinimizer | Ionic minimizer |

IonInfo | Container class for ionic system: collection of species, each with several atoms |

istringstream | |

JeffereyAustinEOS | Jefferey-Austin equation of state for water |

JeffereyAustinEOS_eval | Jefferey-Austin Equation of state for water |

LatticeGradient | Vector-space entry for lattice minimization (stress and forces): |

LatticeMinimizer | Lattice minimizer |

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 | |

LinearPCM | Linear solvation models: shared electrostatics implementation |

LinearSolvable | |

LinkDescription | Generate a description functor for addDescriptions() from an EnumStringMap |

ManagedArray | |

ManagedMemory | Base class for managed memory of a specified data type |

ManagedMemoryBase | Base class for managed-memory objects (that could potentially live on GPUs as well) with unspecified data type |

matrix | General complex matrix |

matrix3 | 3x3 matrix |

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 | Nonlinear solvation models: shared electrostatic part implementation |

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 | Quantum number of Bloch state: k-point and spin |

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 | Nonlocal SaLSA [34] solvation model implementation (electrostatic part) |

ScalarEOS | Abstract base class for the equation of state evaluator for ScalarEOS functionals |

ScalarEOS_eval | Base class for equation of state evaluators |

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 | Template to avoid (delay) scaling operations on linear objects |

SCF | Self-Consistent Field method for converging electronic state |

SCFparams | Parameters controlling SCF iteration |

SCFvariable | Variable that is mixed during SCF Component names are density-like, but when mixing potential, they refer to corresponding gradient |

SlabEpsilon | Slab dielectric function calculator |

SO3quad | Quadrature for SO(3) |

SpaceGroupOp | Space group operation r -> rot * r + a in real-space lattice coordinates |

SpeciesInfo | Pseudopotential for a species of ions, and atom positions and other properties for that species |

StaticLoopYlm | |

StaticLoopYlm< Nlm, Functor, 0 > | |

StaticLoopYlmTag | |

StopWatch | |

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

Symmetries | Symmetry detection and symmetrization of various quantities |

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 | Helper for optimally dividing a specified number of (equal) tasks over MPI |

tensor3 | Symmetric traceless rank-2 tensor in 3D |

TetrahedralDOS | Evaluate DOS using the tetrahedron method |

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 | DFT-D2 pair potential dispersion correction [10] |

VDWCoupling | Van der Waals coupling between atoms from electronic DFT and fluid density fields |

vector3 | Generic 3-vector |

Vibrations | Vibrational modes and free energy calculator |

Wannier | Compute Maximally-Localized Wannier Functions |

WannierEverything | Version of Everything with Wannier added |

WannierGradient | State / vector space entry for wannier minimization |

WannierMinimizer | Base class for different wannier minimizers: |

WannierMinimizerFD | Wannier minimization with k-point finite difference localization measure |

WannierMinimizerRS | Wannier minimization with real-space localization measure |

WignerSeitz | Wigner-Seitz construction for a 3D lattice (and 2D lattice with orthogonal 3rd direction) |

YlmProdTerm | Term in real spherical harmonic expansion of a product of two real spherical harmonics |