| Neonc | RAII resource manager for the ARTn C library with global synchronization |
| Ngeometry | |
| Catom | |
| Cby_atom | |
| Nio | |
| CConFrameMetadata | |
| CConMetadataText | |
| CConMetadataValue | |
| Nlog | |
| CScoped | RAII helper for class-scoped logging |
| CFileScoped | RAII helper for file-based logging in a class |
| Nneb | |
| Nzoom | |
| CWindow | Inclusive image indices on the current band |
| CCartesianStep | One steepest step in Cartesian coordinates and the cell matrix |
| CDNEB_Projection | Trygubenko & Wales, JCP 120:2082, 2004 |
| CExtremaResult | |
| CImageForceData | Data for a single image needed by projection strategies |
| CImprovedTangent | Henkelman & Jonsson, JCP 113:9978, 2000 |
| CJointBlock | |
| CNEB_Projection | Jonsson, Mills, Jacobsen 1998 (World Scientific) |
| COCINEBController | Goswami (in prep) |
| CConfig | |
| CMMFResult | |
| COnsagerMachlupSpring | Onsager-Machlup action-based springs (Mandelli & Parrinello 2021) |
| CPlainEB | Mills, Jonsson, Schenter, Surf |
| CSimpleTangent | Mills, Jonsson, Schenter, Surf |
| CSpringResult | Result of spring force computation for a single image |
| CUniformSpring | Uniform spring constant for all images |
| CWeightedSpring | Energy-weighted spring constants (variable per segment) |
| Nparams_ssot | |
| CGeneratedDefaults | |
| Npathintegral | |
| COptions | |
| CRingPolymer | Ring-polymer NVT step |
| CModeGle | |
| CSample | |
| Npiqtst | |
| CCoordinate | The coordinate s = n |
| CPlane | |
| CRate | |
| CRecrossing | |
| CRecrossingOptions | |
| CScanOptions | |
| Ntunneling | |
| CInstanton | |
| CInstantonOptions | |
| CProfile | Energy along the path, interpolated as a monotone cubic (Fritsch and Carlson), flat at both ends because the ends of a band are minima |
| CRateInstanton | |
| CRateInstantonOptions | |
| CRingSpectrum | Spectrum of a closed ring's Hessian without forming it |
| CSplitting | |
| Nxtsci_eindir | |
| CView | Semantic objective contract shared with eindir_objective_descriptor_t |
| Cams_options_t | |
| Cenv_t | |
| Cartn_options_t | |
| CARTnResource | |
| CARTnSaddleSearch | Saddle search method using the Activation-Relaxation Technique nouveau |
| Case_nwchem_options_t | |
| Case_orca_options_t | |
| CAtomicGPDimer | |
| Cbasin_hopping_options_t | |
| CBasinHoppingJob | |
| CBasinHoppingSaddleSearch | |
| Cbgsd_options_t | |
| CBGSDObjectiveFunction | |
| CBiasedGradientSquaredDescent | |
| CBondBoost | Functionality relying on the conjugate gradients algorithm |
| Ccatlearn_options_t | |
| CCollectiveIDPPObjectiveFunction | |
| CConjugateGradients | Decleration of the Conjugate Gradients optimizer |
| Cconstants_t | |
| CDavidson | Davidson method for the lowest Hessian curvature mode (min-mode) |
| Cdavidson_options_t | |
| Cdebug_options_t | |
| CDecodedDiv | |
| Cdftd_options_t | |
| CDimer | Classic dimer method to find the lowest curvature mode |
| Cdimer_options_t | |
| CDimerModeLostException | |
| CDimerModeRestoredException | |
| CDimerRotationResult | Result of a non-classical dimer rotation backend (mode estimate only) |
| CDynamics | |
| Cdynamics_options_t | |
| CDynamicsConfig | Configuration extracted from Parameters for Dynamics |
| CDynamicsJob | |
| CDynamicsSaddleSearch | |
| Cexpr_options_t | |
| CFiniteDifferenceJob | |
| CFIRE | |
| CForceCallTimer | RAII wrapper for tracking force calls over a scope |
| CFPEGuard | |
| CFPEHandler | |
| CGleThermostat | Colored-noise (generalized Langevin) thermostat |
| Cglobal_optimization_options_t | |
| CGlobalOptimization | |
| CGlobalOptimizationJob | |
| Cgp_surrogate_options_t | |
| Cgpr_dimer_options_t | |
| Cgpr_params_t | |
| Copt_params_t | |
| Cprune_params_t | |
| Cdebug_params_t | |
| CGPSurrogateJob | |
| CHessian | |
| Chessian_options_t | |
| CHessianJob | |
| CHyperdynamics | |
| Chyperdynamics_options_t | |
| CIARTnResource | |
| CIDPPObjectiveFunction | |
| CIIRAResource | |
| CILammpsLoader | |
| CIMetatomicLoader | |
| CImprovedDimer | |
| Cinstanton_options_t | |
| CInstantonJob | Ring-polymer instanton ([Instanton]): the tunnelling splitting between two minima beyond one-dimensional WKB (mode splitting), or the thermal rate through a saddle (mode rate): the ring below the crossover temperature, and the parabolic barrier factor times harmonic transition-state theory above it, written to instanton.con and results.dat |
| CIPluginLoader | |
| CIPotRegistry | |
| Cira_options_t | |
| CIRACompare | C++ wrapper for the IRA (Iterative Rotations and Assignments) library |
| CMatchResult | |
| CSymmetryResult | |
| CIRAResource | |
| CJob | Declaration of job class |
| CJobResultEnvelope | In-memory JobResult scalars |
| CLammpsLoader | |
| CLanczos | |
| Clanczos_options_t | |
| CLBFGS | |
| CLORRotation | |
| CLowestEigenmode | Base for eigenmode solvers |
| Cmain_options_t | |
| CMatter | |
| CImpl | |
| Cmetatomic_options_t | |
| Cvariants_t | |
| CMetatomicDynPot | |
| CMetatomicLoader | |
| CMinimizationJob | |
| CMinModeObjectiveFunction | |
| CMinModeSaddleSearch | |
| Cmonte_carlo_options_t | |
| CMonteCarlo | |
| CMonteCarloJob | |
| Cmopac_options_t | |
| Cneb_options_t | |
| Cmmf_peak_options_t | |
| Cspring_options_t | |
| Cenergy_weighting_t | |
| Consager_machlup_t | |
| Cclimbing_image_options_t | |
| Chybrid_dimer_t | |
| Czoom_options_t | Zoom-NEB packs every image onto a window around the climbing image once that image is stable and the band force is below activation_threshold |
| Cpath_initialization_t | |
| Cendpoint_options_t | |
| Csolid_state_options_t | Interior images relax a lower-triangular cell with the atoms |
| CNEBObjectiveFunction | |
| CNudgedElasticBand | |
| CNudgedElasticBandJob | |
| CObjectiveFunction | |
| Coh_tst_options_t | |
| COHTSTJob | |
| CPlaneAverages | |
| COptimizer | |
| Coptimizer_options_t | |
| Cxtsci_t | |
| Crefine_t | |
| Clbfgs_t | |
| Ccg_t | |
| Cquickmin_t | |
| Csd_t | |
| COptimizerConfig | Declaration of the optimizer class |
| Cparallel_replica_options_t | |
| CParallelReplicaJob | |
| CParameters | |
| CImpl | |
| CParametersLoadAccess | Write hole for INI/JSON loaders and nanobind property setters |
| CPluginLoader | |
| CPointJob | |
| CPotential | |
| Cpotential_options_t | |
| CPotentialConstructionScope | RAII: Potential default construction records on this registry instead of PotRegistry::get() |
| CPotRegistry | |
| CInstanceRecord | |
| CTypeStats | |
| Cprefactor_options_t | |
| CPrefactorJob | |
| Cprocess_search_options_t | |
| CProcessSearchJob | Declaration of the Process Search job |
| CQuickmin | |
| Creplica_exchange_options_t | |
| CReplicaDynamicsJob | Base class for replica dynamics jobs (TAD, SafeHyper) |
| CPrdClock | Clamped PRD clock: state_check, record, and buffer length are all >= 1 |
| CReplicaExchangeJob | |
| Crgpot_options_t | |
| CRuntime | Move-only composition root for process resources (dlopen loaders and the potential registry) |
| Csaddle_search_options_t | |
| Cdynamics_t | |
| Cconfine_positive_t | |
| CSaddleSearchJob | Declaration of the Saddle Search job |
| CSaddleSearchMethod | |
| CSafeHyperJob | |
| Cserve_options_t | |
| CServeEndpoint | Configuration for a single serve endpoint |
| Csocket_nwchem_options_t | |
| CSteepestDescent | |
| CStructureComparisonJob | |
| CStructureComparisonOptions | Options for Matter::compare / distance |
| CSurrogatePotential | |
| Ctad_options_t | |
| CTADJob | |
| CTestJob | |
| Cthermostat_options_t | |
| CVesinNeighbors | RAII wrapper around vesin_neighbors for Matter-style boxes (double[9] row-major 3×3 cell, same layout as Matter::cell) |
| COptions | |
| CX86DivRegs | |
| Cxtb_options_t | |
| CXtsciOptimizer | Xtsci-optimize backend |
| Czbl_options_t | |
| CZBLRepulsiveIDPPObjective | |
| Nforcefields | |
| Nzhu_philpott_parameters | Parameters for ZhuPhilpott |
| CStandard | Standard parameters for ZhuPhilpott |
| CIceland | Iceland parameterisation |
| CCcl | Quartic intramolecular potential for water |
| CRho | \( \rho \) parameter in paper |
| CDtheta | \( \Delta \theta \) parameter in paper |
| CPotentialBase | Functions and tools commonly used by potentials |
| CChargeGroup | |
| CVector3 | |
| CSpceCcl | SPC/E+CCl water potential |
| CWater | Pointers to molecule of water |
| CTip4p | TIP4P forcefield with fexible molecules and group based cutoff |
| CWater | Pointers for one molecule of water |
| CZhuPhilpott | Forcefield for water and platinum interactions |
| CAMS | |
| CAMS_IO | |
| CAsapPotential | Abstract base class of all potentials |
| CASE | |
| CASENwchemPot | |
| CASEOrcaPot | |
| CAtoms | The main list of atoms class |
| CCatLearnPot | |
| CCellList | CellList is a helper class for NeighborList and QCPotential |
| CEAM | EAM (Embedded Atom Method) potential with cell list neighbor finding |
| Celement_parameters | |
| CEffectiveMediumTheory | EMT potential |
| CEMT | The Effective Medium Theory (EMT) potential |
| Cemt_parameters | |
| CEMTDefaultParameterProvider | |
| CEMTParameterProvider | |
| CEMTRasmussenParameterProvider | |
| CEonMtaConfig | Flat config for create (mirrors eonc::Parameters::metatomic_options_t) |
| CEonMtaPot | |
| CException | |
| CExtPot | |
| CGhostAtoms | |
| CGhostPotential | Common base class of ParallelPotential and QCPotential |
| CGPRPotential | Template to use if user want to provide potential |
| CImage | Represents atoms seen through the periodic boundaries |
| Cistream | STL class |
| CLAMMPSPot | |
| CMetatomicEngineLoader | |
| CMetatomicEngineOptions | |
| CMetatomicPotential | A potential class that uses a metatomic model for energy and force calculations |
| CCloneTag | |
| CMPIPot | |
| CNeighborList | "Half" neighbor lists for atoms |
| Costream | STL class |
| CRgpotAdapter | Wraps one rgpot kernel as an eOn Potential |
| CRGPotEngine | Opaque rgpot-backed engine (nwchemc / cpmdc / metatomic / xtb) |
| CImpl | |
| CRGPotEngineOptions | |
| CRgpotMtaConfig | Flat config (subset of MetatomicConfig) |
| CRgpotMtaPot | |
| CRgpotPot | Potential backed by rgpot NWChemPot / CPMDPot (in-process dlopen of libnwchemc / libcpmdc) |
| CRgpotXtbConfig | |
| Cset | STL class |
| Citerator | STL iterator class |
| Cconst_iterator | STL iterator class |
| Creverse_iterator | STL iterator class |
| Cconst_reverse_iterator | STL iterator class |
| CSocketNWChemPot | A potential that gets forces and energy from an NWChem server via a socket |
| CSpceCcl | |
| Cstring | STL class |
| Citerator | STL iterator class |
| Cconst_iterator | STL iterator class |
| Creverse_iterator | STL iterator class |
| Cconst_reverse_iterator | STL iterator class |
| Cstringstream | STL class |
| CSuperCell | The SuperCell defines the size, shape and boundary condx of a simulation |
| CTinyMatrix | |
| CTip4p | |
| CTip4p_Pt | |
| CVASP | |
| CVec | A 3-vector useful for postions etc |
| Cvector | STL class |
| Citerator | STL iterator class |
| Cconst_iterator | STL iterator class |
| Creverse_iterator | STL iterator class |
| Cconst_reverse_iterator | STL iterator class |
| CXTBEngineLoader | |
| CXTBEngineOptions | |
| CXTBPot | |
| CXtsciOptimizer | Xtsci-optimize backend |
1.17.0