| ►Nq3 | |
| Naddons | |
| Nberkeleygw_cell_symmetry_detail | |
| ►Nbindings | |
| CSCFSolver | |
| Nblas | |
| ►Ncli | |
| CGPUEntryPointDescriptor | |
| CLauncherTasks | What the launcher said, and which variable said it |
| COptions | |
| Nconstants | |
| Ndetail | |
| ►Ndiagonalizer | |
| ►Nplanewave | |
| Ngpu | |
| ►Ndispersion | |
| CC6ReferencePoint | One (CN_i, CN_j) -> C6 grid point for an ordered element pair (Z_i, Z_j) |
| ►Nexecution | |
| ►Ngpu | |
| ►Nblas | |
| CCudaGPUBLAS | |
| CGPUBLAS | |
| CHIPGPUBLAS | |
| CSYCLGPUBLAS | |
| Ncuda | |
| ►Ndevice | |
| CCudaGPUDeviceBackend | |
| CGPUDeviceBackend | |
| CGPUDeviceBuffer | |
| CHIPGPUDeviceBackend | |
| CMetalGPUDeviceBackend | |
| CSYCLGPUDeviceBackend | |
| CSYCLGPUDeviceBackendImpl | |
| ►Nlapack | |
| CCudaGPUEigensolver | |
| CGPUEigensolver | |
| CHIPGPUEigensolver | |
| CSYCLGPUEigensolver | |
| CGPUExecutionPolicy | |
| Nthreading | |
| CBandPartition | |
| CExecutionPolicy | |
| CMPIExecutionPolicy | |
| CPlanewaveExecutionPolicy | |
| CPlanewaveGPUExecutionPolicy | |
| CPlanewaveMPIExecutionPolicy | |
| CPlanewaveSerialExecutionPolicy | |
| CQuantumSystemExecutionPolicy | |
| CSerialExecutionPolicy | |
| Ngenerated | |
| ►Ngpu | |
| CCudaGPUFFTGrid | |
| CGPUFFTGrid | |
| CHIPGPUFFTGrid | |
| CMetalGPUFFTGrid | |
| CSYCLGPUFFTGrid | |
| ►Ninternal | |
| Ndense_matrix | |
| ►Ndense_matrix_product | |
| COperandShape | The rows and columns of op(matrix) |
| Ninterpolation_checkpoint | |
| Ninterpolation_stream | |
| Nwannier90_format | |
| Nwannier_payload | |
| Nlapack | |
| ►Nlattice_fourier_transform | |
| Ninternal | |
| Nlog | |
| ►Nmath | |
| Ntolerances | |
| NMixerFactory | |
| ►Nparallel | |
| CKPointDistributor | |
| Npaw_compensation | |
| ►Npaw_one_center | |
| CAngularPoint | One direction on the unit sphere with its quadrature weight |
| CChannelAngularLayout | |
| CChannelExpansion | |
| CGradientAtRadius | ∇n at one radius, for every angular point: radial part, tangential part, σ |
| COneCenterBranch | One branch (all-electron or pseudo) of the one-center terms |
| COneCenterDensities | Lm-decomposed one-center densities, r-weighted, for one spin channel |
| COneCenterEnergy | Both branches, kept separate so a gate failure can be localized |
| COneCenterOptions | |
| COnSiteOccupancies | |
| COnSiteOccupationSymmetrizer | |
| CPawOneCenterConvention | |
| ►CPawOneCenterTerms | |
| CBranchTotals | |
| CReferenceStateInputs | Everything the engine needs to rebuild a dataset's own reference state |
| CSpeciesOneCenterContext | Everything reusable across SCF steps for one species |
| Npaw_validation | |
| Nprecision | |
| NPreconditionerFactory | |
| Nqe_input | |
| Nscalapack | |
| Nupf_utilities | |
| CAddonIdentity | One add-on compiled into this build |
| CAndersonMixer | |
| CAtom | |
| CAtomicForcesContributions | Per-contribution force breakdown (Ry/bohr) |
| CAtomicOrbitalLabel | Identifies one atomic orbital in the ordering produced by build_atomic_orbitals_g_space() |
| CAtomSpecies | |
| CAugmentationChargeTable | |
| CAugmentationQTable | |
| CBandClassification | Every k-point's verdict, and the summary of the whole |
| CBandClassificationSummary | |
| CBandClassificationThresholds | |
| CBandClassifier | |
| CBandExcludedFromFreeze | |
| CBerkeleyGWChargeDensityFile | |
| CBerkeleyGWCommonHeader | |
| CBerkeleyGWExchangeCorrelationFile | |
| CBerkeleyGWExchangeCorrelationPotentialFile | Writes VXC from a mean-field record; see the file comment |
| CBerkeleyGWExporter | |
| CBerkeleyGWFieldFile | One per-spin field on the charge-density G-set, in RHO's layout; see the file comment |
| CBerkeleyGWKleinmanBylanderProjectorFile | Writes VKB from a mean-field record that carries projectors; see the file comment |
| CBerkeleyGWRecordWriter | Writes the records BerkeleyGW's files share; see the file comment |
| CBerkeleyGWSelfConsistentPotentialFile | Writes VSC from a mean-field record; see the file comment |
| CBerkeleyGWWavefunctionFile | |
| CBetaFunctionTable | |
| CBinaryRecordFormat | |
| CBinarySerializable | |
| CBlochOverlapResult | |
| CBlochOverlaps | |
| CBroydenMixer | |
| CChargeAtomic | Atomic charge density ρ_at(r) from a pseudopotential |
| CChargeCore | Core charge density ρ_core(r) from a pseudopotential (NLCC) |
| CChargeDensity | Abstract charge density — a scalar field property of a quantum system |
| CChargeDensityCheckpoint | |
| CChargeDensityTransformer | |
| CCheckpoint | |
| CConvergenceWindow | |
| CConvertCommand | |
| CCoreChargeData | |
| CCoreChargeDensityTable | |
| CCoreChargeTabulationResult | Result of core charge density tabulation |
| CCoreCorrectionForceCalculator | |
| CCoreCorrectionStressTensorCalculator | |
| CCrystal | |
| CCubeVolumetricFieldReader | |
| CCubeVolumetricFieldWriter | |
| CD3BJDispersionCalculator | |
| CDenseMatrix | |
| CDiagnosticError | |
| CDiagonalizer | |
| CDisentanglementReport | |
| CDisentanglementResult | |
| CDisentanglementSettings | |
| CDispersionCalculator | |
| CDispersionGradients | |
| CEffectiveNonlocalPotential | |
| CEffectivePotential | Abstract effective potential — the self-consistent field acting on electrons |
| CEffectivePotentialResult | |
| CEwaldForceCalculator | |
| CEwaldStressTensorCalculator | |
| CExchangeCorrelationGradientStressCalculator | Adds a functional family's gradient stress (nothing, for a local functional) |
| CExchangeCorrelationPotentialCalculator | |
| CExchangeCorrelationStressDensitySource | Provider of the (possibly NLCC-augmented) densities the gradient stress needs |
| CExchangeCorrelationStressTensorCalculator | |
| CFermiDiracSmearing | Fermi-Dirac (physical finite-T) smearing |
| CFermiEnergyCalculator | Abstract base for Fermi energy calculators |
| CFFTGrid | |
| CFFTGridFactory | |
| CFFTGridSizer | |
| CFFTGridSticks | |
| CFFTransformable | |
| CFFTStickPartition | |
| CFileMeanFieldBandSource | |
| CFixedOccupation | Fixed occupations (insulators): step function |
| CFlavor | |
| CForceCalculator | Compute Hellmann-Feynman forces on all atoms |
| CGaugeChoice | |
| CGauntCoefficientTable | |
| CGaussianSmearing | Gaussian smearing |
| CGPUDavidsonWorkspace | |
| CGPUPlanewaveHamiltonianApplicator | |
| CGPUPlanewaveSubspaceManager | |
| CGradientCorrectedExchangeCorrelationGradientStressCalculator | |
| CGradientCorrectedExchangeCorrelationPotentialCalculator | |
| CGuidedPhaseBranch | |
| CGVector | A reciprocal lattice vector with Miller indices, used in plane-wave calculations |
| CGVectorsGrid | |
| CHamiltonianDecay | |
| CHartreeStressTensorCalculator | |
| CHermitianEigenDecomposition | |
| CHermitianEigensolver | |
| CHubbardEnergyAndPotential | Result of the Dudarev energy/potential formula for one manifold, one spin channel |
| CHubbardForceCalculator | |
| CHubbardManifold | |
| CHubbardManifoldLayout | One manifold's identity: which atom, which l, and where its rows live |
| CHubbardOccupationMixer | |
| CHubbardSpecification | One user-specified Hubbard-active shell (input.hubbard[i]) |
| CHubbardStartingEigenvalue | |
| CHubbardStressTensorCalculator | |
| CHydrogenicOrbital | One s-type orbital: where it sits and how fast it decays |
| CInputData | Parsed input data — holds raw values read from input files |
| CInputFormat | One input format a run can be read from; see the file comment |
| CInputParser | |
| CIntegerVector3D | Integer 3-vector for Miller indices / FFT grid indices |
| CInterpolateCommand | |
| CInterpolatedBandStructure | Eigenvalues along a k-path, one row per k-point |
| CInterpolatedBandStructureCalculator | |
| CInterpolatedDensityOfStates | A density of states on a uniform energy grid |
| CInterpolatedDensityOfStatesCalculator | |
| CInterpolationExporter | |
| CInterpolationRecord | |
| CInterpolationResultsDocument | |
| CInterpolationSpecification | |
| CIsolatedManifoldSelection | |
| CIsolatedSystemCorrectionCalculator | |
| CIsolatedSystemCorrectionResult | |
| CKerkerPreconditioner | Diagonal G²/(G²+q0²) residual filter |
| CKineticStressTensorCalculator | |
| CKohnShamChargeDensityCheckpoint | |
| CKohnShamEnergies | |
| CKohnShamQuantumSystem | |
| CKohnShamQuantumSystemCheckpoint | |
| CKohnShamQuantumSystemSnapshot | |
| ►CKohnShamSCFIterator | |
| CScfIterationRecord | One row per SCF iteration, in order; the source for per-iteration companion outputs |
| CKohnShamSCFIteratorConfig | |
| CKohnShamWavefunctionCheckpoint | |
| CKPoint | |
| CKPointBandClassification | |
| CKPointNeighborDirection | |
| CKPointNeighborShells | |
| CKPointsGrid | |
| CKPointStencil | |
| CLinearMixer | |
| CLocalDensityExchangeCorrelationPotentialCalculator | |
| CLocalOrbitalHamiltonian | |
| CLocalOrbitalLatticeVector | One lattice vector of the Hamiltonian's real-space domain |
| CLocalOrbitalQuantumStateInterpolator | |
| CLocalPotentialTable | |
| CLocalPotentialTabulationResult | Result of local potential tabulation: per-species V_loc(G) and total with structure factors |
| CLocalPseudopotentialForceCalculator | |
| CLocalPseudopotentialStressTensorCalculator | |
| CLocalThomasFermiPreconditioner | Residual preconditioner solving [G² + k_TF²(r)] x = G² F by conjugate gradients |
| CLowdinTransform | |
| CMagnetization | |
| CMakovPayneCorrectionCalculator | |
| CMartynaTuckermanCorrectionCalculator | |
| CMarzariVanderbiltSmearing | Marzari-Vanderbilt ("cold") smearing |
| CMatrix | |
| CMatrix3x3 | 3×3 matrix stored row-major: row i = mat[i] |
| CMaximallyLocalizedGaugeChoice | |
| CMeanFieldBandSource | |
| CMeanFieldExporter | |
| CMeanFieldProjectorSource | Hands out one k-point's projectors at a time; see the file comment |
| CMeanFieldRecord | |
| CMethfesselPaxtonSmearing | Methfessel-Paxton smearing of order N >= 1 (default 1) |
| CMillerIndexLookup | |
| CMixer | Abstract base class for all charge density mixers |
| CMixerEnvironment | |
| CNamedFactory | A registry entry that builds one implementation of Product |
| CNonlocalPseudopotentialForceCalculator | |
| CNonlocalPseudopotentialStressTensorCalculator | |
| CNonSelfConsistentFieldFlavor | |
| CNoPreconditioner | Identity preconditioner: leaves the residual untouched |
| CNormConservingPlanewaveBasis | |
| CNormConservingPlanewaveBasisFactory | |
| CNormConservingPlanewaveChargeDensity | Norm-conserving (and ultrasoft) planewave charge density |
| CNormConservingPlanewaveEffectivePotential | |
| CNormConservingPlanewaveEffectivePotentialCalculator | |
| CNormConservingPlanewaveForceCalculator | |
| CNormConservingPlanewaveKohnShamEnergies | |
| CNormConservingPlanewaveKohnShamQuantumSystem | |
| CNormConservingPlanewaveKohnShamQuantumSystemFactory | Creates the appropriate pseudopotential quantum system snapshot (NC or USPP) |
| CNormConservingPlanewaveKohnShamSCFState | |
| CNormConservingPlanewaveStressTensorCalculator | |
| CNormConservingPlanewaveWavefunctionInitializer | |
| CNullDispersionCalculator | |
| CNullExchangeCorrelationGradientStressCalculator | |
| CNullInterpolationExporter | |
| CNullIsolatedSystemCorrectionCalculator | |
| CNullMeanFieldExporter | |
| COccupation | Electronic occupation configuration for a quantum system |
| COnGridFunctionMixin | Mixin for functions defined on a discrete grid of points |
| COverlapOperator | |
| CPackedRecordBuffer | |
| CPartialWave | A single PAW partial wave, tabulated as r·φ(r) on the radial grid |
| CPawBetaFunctionTable | |
| CPawPlanewavePseudopotentialKohnShamSCFIterator | |
| CPawPseudopotential | PAW pseudopotential — extends ultrasoft with one-center (on-site) data |
| CPawUPFv2Reader | |
| CPeriodicTable | |
| CPhaseBranch | |
| CPlanewaveBasis | |
| CPlanewaveBasisConfig | |
| CPlanewaveBlochOverlapCalculator | |
| CPlanewaveChargeDensity | Planewave charge density — stores ρ(r) on FFT grid |
| CPlanewaveChargeDensityAccumulator | |
| CPlanewaveChargeDensitySymmetrizer | |
| CPlanewaveDavidsonDiagonalizer | |
| CPlanewaveDavidsonWorkspace | |
| CPlanewaveDiagonalizer | |
| CPlanewaveDirectDiagonalizer | |
| CPlanewaveEffectiveNonlocalPotential | |
| CPlanewaveEffectivePotential | Planewave effective potential — stores V(r) on FFT grid |
| CPlanewaveEffectivePotentialCalculator | |
| CPlanewaveFermiEnergyCalculator | Planewave Fermi energy calculator — operates on PlanewaveKohnShamQuantumSystem |
| CPlanewaveFFTPair | |
| CPlanewaveHamiltonianApplicator | |
| CPlanewaveHydrogenicOrbitalSet | |
| CPlanewaveKohnShamChargeDensityCheckpoint | |
| CPlanewaveKohnShamEnergies | |
| CPlanewaveKohnShamEnergyCalculator | |
| CPlanewaveKohnShamQuantumSystem | |
| CPlanewaveKohnShamQuantumSystemCheckpoint | |
| CPlanewaveKohnShamQuantumSystemSnapshot | |
| CPlanewaveKohnShamSCFConvergenceSummary | |
| CPlanewaveKohnShamSCFIterator | |
| CPlanewaveKohnShamSCFReporter | |
| CPlanewaveKohnShamSCFSetupSummary | |
| CPlanewaveKohnShamSCFState | |
| CPlanewaveKohnShamWavefunctionCheckpoint | |
| CPlanewaveLocalOrbitalSet | |
| CPlanewaveMemoryEstimate | |
| CPlanewaveMemoryEstimateInputs | |
| CPlanewaveMemoryEstimateTerm | One line of the estimate: what it is, how it is sized, and how large it is |
| CPlanewaveProvenanceRecord | |
| CPlanewavePseudoAtomicOrbitalSet | |
| CPlanewavePseudopotential | |
| CPlanewavePseudopotentialKohnShamSCFIterator | |
| CPlaneWaveSelector | |
| CPlanewaveSubspaceManager | |
| CPlaneWaveTable | |
| CPlanewaveTrialOrbitalProjectionCalculator | |
| CPlanewaveWannierCapture | |
| CPlanewaveWavefunction | A single wavefunction in the plane-wave basis: c_G coefficients on a GVectorGrid |
| CPlanewaveWavefunctionProjectionCalculator | |
| CPoint3D | |
| CPointsGrid | |
| CPolakRibiereDirection | |
| CPotentialLocal | Local potential V_loc(r) from a pseudopotential (Ry) |
| CPreconditioner | Abstract base class for all SCF residual preconditioners |
| CPreconditionerEnvironment | Everything any preconditioner needs from the surrounding representation |
| CPrincipalPhaseBranch | |
| ►CProfilingCounters | |
| CDavidsonTimingAccumulator | |
| CProjectabilityDisentanglementSelection | |
| CProjectabilityDisentanglementSettings | |
| CProjectionGauge | |
| CProjectionGaugeChoice | |
| CProjector | A single projector β_i(r) from a pseudopotential |
| CProjectorMappingTable | |
| CPseudopotential | Base class for all pseudopotential types |
| CPseudopotentialExchangeCorrelationStressTensorCalculator | |
| CPseudopotentialFactory | Reads a dataset in whichever registered format its first line names |
| CPseudopotentialForceContributions | |
| CPseudopotentialFormat | One file format pseudopotential datasets are read from; see the file comment |
| CPseudopotentialOverlapOperator | |
| CPseudopotentialProvenanceRecord | |
| CPseudopotentialSet | |
| CQ3BinaryRecordFormat | |
| CQ3PlanewaveKohnShamQuantumSystemCheckpoint | |
| CQEBinaryRecordFormat | |
| CQEInputFormat | A pw.x namelist input, recognised by its .in or .qe extension |
| CQEInputParser | |
| CQEPlanewaveKohnShamChargeDensityCheckpoint | |
| CQEPlanewaveKohnShamChargeDensityReader | |
| CQEPlanewaveKohnShamWavefunctionCheckpoint | |
| CQEPlanewaveKohnShamWavefunctionReader | |
| CQuantumState | |
| CQuantumStateInterpolator | |
| CQuantumStateInterpolatorConstruction | |
| CQuantumSystem | |
| CQuantumSystemCheckpoint | |
| CQuantumSystemProvenanceRecord | |
| CRealSpaceMixer | Mixer operating on real-space charge density vectors |
| CReciprocalSpaceMixer | |
| CReciprocalSpaceVector | A vector in reciprocal space (Cartesian, units of 2π/alat) |
| CReciprocalSpaceVectorsGrid | A grid of reciprocal-space vectors |
| CReciprocalSpaceWavefunction | A wavefunction in reciprocal space: ψ(G) |
| CRegistry | An ordered set of interchangeable implementations of Entry, found by name |
| CResidentMemorySample | |
| CResolvedKPointNeighbor | |
| CSCFEnergies | |
| CSCFIterator | |
| CSCFIteratorConfig | |
| CSCFState | |
| CScfStateMeanFieldBandSource | |
| CScfStateMeanFieldProjectorSource | MeanFieldProjectorSource over a live SCF state; see the file comment |
| CSelfConsistentFieldFlavor | |
| CSerialDavidsonWorkspace | |
| CSerialFFTGrid | |
| CSerialPlanewaveHamiltonianApplicator | |
| CSerialPlanewaveSubspaceManager | |
| CSerialPocketFFTGrid | |
| CSerialSubspaceDiagonalizer | |
| CSHA256 | Computes the SHA-256 digest of a byte sequence or a file |
| CSingularValueDecomposition | |
| CSingularValueDecompositionResult | |
| CSmearingScheme | Abstract interface for electronic smearing schemes |
| CSphericalHarmonicsTable | |
| CSpinResolvedEntity | |
| CSpreadFunctional | |
| CSpreadMinimizationResult | |
| CSpreadMinimizationSettings | |
| CSpreadMinimizer | |
| CSpreadReport | |
| CSpreadTerms | |
| CStressTensorContributions | Per-contribution stress tensor breakdown (kbar after conversion) |
| CStressTensorTotal | |
| CSubspaceDiagonalizer | |
| CSubspaceDiagonalizerFactory | |
| CSubspaceDisentangler | |
| CSubspaceSelection | |
| CSymmetryAnalyzer | Symmetry analysis and IBZ k-point reduction using spglib |
| CSymmetryOperation | |
| CUltrasoftAugmentationStressTensorCalculator | |
| CUltrasoftForceCalculator | |
| CUltrasoftPlanewaveBasis | |
| CUltrasoftPlanewaveEffectivePotential | |
| CUltrasoftPlanewaveKohnShamQuantumSystem | |
| CUltrasoftPlanewavePseudopotential | |
| CUltrasoftPlanewavePseudopotentialKohnShamSCFIterator | |
| CUltrasoftPseudopotential | Ultrasoft pseudopotential — extends base with augmentation data |
| CUltrasoftPseudopotentialOverlapOperator | |
| CUltrasoftUPFv1Reader | |
| CUltrasoftUPFv2Reader | |
| CUniformQGrid | |
| CUniformQGridTable | |
| CUnsupportedPseudopotentialTypeError | |
| CUPFPseudopotentialFormat | UPF v1 and v2, recognised by the XML tag every UPF file opens with |
| CUPFReader | Reads one dataset from a UPF v1 or v2 file |
| CUPFv1Reader | |
| CUPFv2Reader | |
| CVector3D | |
| CVerificationFlavor | |
| CVolumetricCommand | |
| CVolumetricField | |
| CVolumetricFieldWriter | |
| CWannier90Exporter | |
| ►CWannier90FormatReader | |
| CEigenvalueData | |
| CNeighborEntry | |
| CNeighborListData | |
| COverlapData | |
| CProjectionData | |
| CWannier90FormatWriter | |
| CWannierConstruction | |
| CWannierConstructionInputs | |
| CWannierConstructionReport | |
| CWannierConstructionSettings | |
| CWannierDiagnosticError | |
| CWannierGauge | |
| CWannierHamiltonianBuilder | |
| CWannierInputs | |
| CWannierQualityAssessor | |
| CWannierQualityReport | |
| CWannierSubspace | |
| CWavefunction | Abstract base for all wavefunction types |
| CWavefunctionAtomic | Atomic wavefunction from a pseudopotential |
| CWavefunctionCheckpoint | |
| CWavefunctionTransformer | |
| CWeightedPoint3D | |
| CWignerSeitzLatticeVector | One retained lattice vector with the number of images it ties with |
| CWignerSeitzSupercell | |
| CXC_LibXC | |
| CXCFunctional | Abstract base class for XC functionals |
| CXCFunctionalFactory | |
| CXsfVolumetricFieldWriter | |
| CYAMLInputFormat | Q3's own YAML input, the fallback for any file nothing more specific claims |
| CYAMLInputParser | |
1.9.8 