Class Hierarchy

This inheritance list is sorted roughly, but not completely, alphabetically:

[detail level 12345]

Ceonc::ams_options_t
Ceonc::artn_options_t
CAsapPotential	Abstract base class of all potentials
CEMT	The Effective Medium Theory (EMT) potential
CGhostPotential	Common base class of ParallelPotential and QCPotential
Ceonc::ase_nwchem_options_t
Ceonc::ase_orca_options_t
Ceonc::geometry::atom
CAtoms	The main list of atoms class
CGhostAtoms
Ceonc::basin_hopping_options_t
Ceonc::bgsd_options_t
Ceonc::BondBoost	Functionality relying on the conjugate gradients algorithm
Ceonc::geometry::by_atom
Ceonc::neb::CartesianStep	One steepest step in Cartesian coordinates and the cell matrix
Ceonc::catlearn_options_t
CCellList	CellList is a helper class for NeighborList and QCPotential
Ceonc::optimizer_options_t::cg_t
Cforcefields::PotentialBase::ChargeGroup< N, R, F >
Ceonc::neb_options_t::climbing_image_options_t
CMetatomicPotential::CloneTag
Ceonc::neb::OCINEBController::Config
Ceonc::saddle_search_options_t::confine_positive_t
Ceonc::io::ConFrameMetadata
Ceonc::io::ConMetadataText
Ceonc::io::ConMetadataValue
Cset< K >::const_iterator	STL iterator class
Cstring::const_iterator	STL iterator class
Cvector< T >::const_iterator	STL iterator class
Cset< K >::const_reverse_iterator	STL iterator class
Cstring::const_reverse_iterator	STL iterator class
Cvector< T >::const_reverse_iterator	STL iterator class
Ceonc::constants_t
Ceonc::piqtst::Coordinate	The coordinate s = n
Ceonc::davidson_options_t
Ceonc::debug_options_t
Ceonc::gpr_dimer_options_t::debug_params_t
Ceonc::DecodedDiv
Ceonc::dftd_options_t
Ceonc::dimer_options_t
Ceonc::DimerRotationResult	Result of a non-classical dimer rotation backend (mode estimate only)
Ceonc::neb::DNEB_Projection	Trygubenko & Wales, JCP 120:2082, 2004
Cforcefields::Ccl::Dtheta	\( \Delta \theta \) parameter in paper
Ceonc::Dynamics
Ceonc::dynamics_options_t
Ceonc::saddle_search_options_t::dynamics_t
Ceonc::DynamicsConfig	Configuration extracted from Parameters for Dynamics
CEAM::element_parameters
Cemt_parameters
CEMTParameterProvider
CEMTDefaultParameterProvider
CEMTRasmussenParameterProvider
Ceonc::neb_options_t::endpoint_options_t
Ceonc::neb_options_t::spring_options_t::energy_weighting_t
Ceonc::ams_options_t::env_t
CEonMtaConfig	Flat config for create (mirrors eonc::Parameters::metatomic_options_t)
CEonMtaPot
CException
Cstd::exception	STL class
Ceonc::DimerModeRestoredException
Cstd::runtime_error	STL class
Ceonc::DimerModeLostException
Ceonc::expr_options_t
Ceonc::neb::ExtremaResult
Ceonc::log::FileScoped	RAII helper for file-based logging in a class
Ceonc::ForceCallTimer	RAII wrapper for tracking force calls over a scope
Ceonc::FPEGuard
Ceonc::FPEHandler
Ceonc::params_ssot::GeneratedDefaults
Ceonc::GleThermostat	Colored-noise (generalized Langevin) thermostat
Ceonc::global_optimization_options_t
Ceonc::GlobalOptimization
Ceonc::gp_surrogate_options_t
Ceonc::gpr_dimer_options_t
Ceonc::gpr_dimer_options_t::gpr_params_t
Ceonc::Hessian
Ceonc::hessian_options_t
Ceonc::neb_options_t::climbing_image_options_t::hybrid_dimer_t
Ceonc::Hyperdynamics
Ceonc::hyperdynamics_options_t
Ceonc::IARTnResource
Ceonc::ARTnResource
Cforcefields::zhu_philpott_parameters::Iceland	Iceland parameterisation
Ceonc::IIRAResource
Ceonc::IRAResource
Ceonc::ILammpsLoader
Ceonc::LammpsLoader
CImage	Represents atoms seen through the periodic boundaries
Ceonc::neb::ImageForceData	Data for a single image needed by projection strategies
Ceonc::IMetatomicLoader
Ceonc::MetatomicLoader
Ceonc::Matter::Impl
Ceonc::Parameters::Impl
CRGPotEngine::Impl
Ceonc::neb::ImprovedTangent	Henkelman & Jonsson, JCP 113:9978, 2000
Ceonc::PotRegistry::InstanceRecord
Ceonc::tunneling::Instanton
Ceonc::instanton_options_t
Ceonc::tunneling::InstantonOptions
Ceonc::IPluginLoader
Ceonc::PluginLoader
Ceonc::IPotRegistry
Ceonc::PotRegistry
Ceonc::ira_options_t
Ceonc::IRACompare	C++ wrapper for the IRA (Iterative Rotations and Assignments) library
Cistream	STL class
Cset< K >::iterator	STL iterator class
Cstring::iterator	STL iterator class
Cvector< T >::iterator	STL iterator class
Ceonc::Job	Declaration of job class
Ceonc::BasinHoppingJob
Ceonc::DynamicsJob
Ceonc::FiniteDifferenceJob
Ceonc::GPSurrogateJob
Ceonc::GlobalOptimizationJob
Ceonc::HessianJob
Ceonc::InstantonJob	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
Ceonc::MinimizationJob
Ceonc::MonteCarloJob
Ceonc::NudgedElasticBandJob
Ceonc::OHTSTJob
Ceonc::ParallelReplicaJob
Ceonc::PointJob
Ceonc::PrefactorJob
Ceonc::ProcessSearchJob	Declaration of the Process Search job
Ceonc::ReplicaDynamicsJob	Base class for replica dynamics jobs (TAD, SafeHyper)
Ceonc::SafeHyperJob
Ceonc::TADJob
Ceonc::ReplicaExchangeJob
Ceonc::SaddleSearchJob	Declaration of the Saddle Search job
Ceonc::StructureComparisonJob
Ceonc::TestJob
Ceonc::JobResultEnvelope	In-memory JobResult scalars
Ceonc::neb::JointBlock
Ceonc::lanczos_options_t
Ceonc::optimizer_options_t::lbfgs_t
Ceonc::LowestEigenmode	Base for eigenmode solvers
Ceonc::AtomicGPDimer
Ceonc::Davidson	Davidson method for the lowest Hessian curvature mode (min-mode)
Ceonc::Dimer	Classic dimer method to find the lowest curvature mode
Ceonc::ImprovedDimer
Ceonc::LORRotation
Ceonc::Lanczos
Ceonc::main_options_t
Ceonc::IRACompare::MatchResult
Ceonc::Matter
Ceonc::metatomic_options_t
CMetatomicEngineLoader
CMetatomicEngineOptions
Ceonc::neb_options_t::mmf_peak_options_t
Ceonc::neb::OCINEBController::MMFResult
Ceonc::pathintegral::RingPolymer::ModeGle
Ceonc::monte_carlo_options_t
Ceonc::MonteCarlo
Ceonc::mopac_options_t
Ceonc::neb_options_t
Ceonc::neb::NEB_Projection	Jonsson, Mills, Jacobsen 1998 (World Scientific)
CNeighborList	"Half" neighbor lists for atoms
Ceonc::NudgedElasticBand
Ceonc::ObjectiveFunction
Ceonc::BGSDObjectiveFunction
Ceonc::CollectiveIDPPObjectiveFunction
Ceonc::IDPPObjectiveFunction
Ceonc::MinModeObjectiveFunction
Ceonc::NEBObjectiveFunction
Ceonc::ZBLRepulsiveIDPPObjective
Ceonc::neb::OCINEBController	Goswami (in prep)
Ceonc::oh_tst_options_t
Ceonc::neb_options_t::spring_options_t::onsager_machlup_t
Ceonc::neb::OnsagerMachlupSpring	Onsager-Machlup action-based springs (Mandelli & Parrinello 2021)
Ceonc::gpr_dimer_options_t::opt_params_t
Ceonc::Optimizer
Ceonc::ConjugateGradients	Decleration of the Conjugate Gradients optimizer
Ceonc::FIRE
Ceonc::LBFGS
Ceonc::Quickmin
Ceonc::SteepestDescent
Ceonc::XtsciOptimizer	Xtsci-optimize backend
Ceonc::optimizer_options_t
Ceonc::OptimizerConfig	Declaration of the optimizer class
Ceonc::pathintegral::Options
Ceonc::VesinNeighbors::Options
Costream	STL class
Ceonc::parallel_replica_options_t
Ceonc::Parameters
Ceonc::ParametersLoadAccess	Write hole for INI/JSON loaders and nanobind property setters
Ceonc::neb_options_t::path_initialization_t
Ceonc::neb::PlainEB	Mills, Jonsson, Schenter, Surf
Ceonc::piqtst::Plane
Ceonc::OHTSTJob::PlaneAverages
Ceonc::Potential
CAMS
CAMS_IO
CASE
CASENwchemPot
CASEOrcaPot
CEAM	EAM (Embedded Atom Method) potential with cell list neighbor finding
CEffectiveMediumTheory	EMT potential
CExtPot
CGPRPotential	Template to use if user want to provide potential
CLAMMPSPot
CMPIPot
CMetatomicPotential	A potential class that uses a metatomic model for energy and force calculations
CRgpotAdapter< RPot >	Wraps one rgpot kernel as an eOn Potential
CRgpotPot	Potential backed by rgpot NWChemPot / CPMDPot (in-process dlopen of libnwchemc / libcpmdc)
CSocketNWChemPot	A potential that gets forces and energy from an NWChem server via a socket
CSpceCcl
CTip4p
CTip4p_Pt
CVASP
CXTBPot
Ceonc::MetatomicDynPot
Ceonc::SurrogatePotential
CCatLearnPot
Ceonc::potential_options_t
Cforcefields::PotentialBase	Functions and tools commonly used by potentials
Cforcefields::Ccl	Quartic intramolecular potential for water
Cforcefields::SpceCcl	SPC/E+CCl water potential
CSpceCcl
Cforcefields::ZhuPhilpott< P >	Forcefield for water and platinum interactions
CTip4p_Pt
Cforcefields::Tip4p	TIP4P forcefield with fexible molecules and group based cutoff
CTip4p
Ceonc::PotentialConstructionScope	RAII: Potential default construction records on this registry instead of PotRegistry::get()
Ceonc::ReplicaDynamicsJob::PrdClock	Clamped PRD clock: state_check, record, and buffer length are all >= 1
Ceonc::prefactor_options_t
Ceonc::process_search_options_t
Ceonc::tunneling::Profile	Energy along the path, interpolated as a monotone cubic (Fritsch and Carlson), flat at both ends because the ends of a band are minima
Ceonc::gpr_dimer_options_t::prune_params_t
Ceonc::optimizer_options_t::quickmin_t
Ceonc::piqtst::Rate
Ceonc::tunneling::RateInstanton
Ceonc::tunneling::RateInstantonOptions
Ceonc::piqtst::Recrossing
Ceonc::piqtst::RecrossingOptions
Ceonc::optimizer_options_t::refine_t
Ceonc::replica_exchange_options_t
Cset< K >::reverse_iterator	STL iterator class
Cstring::reverse_iterator	STL iterator class
Cvector< T >::reverse_iterator	STL iterator class
Ceonc::rgpot_options_t
CRGPotEngine	Opaque rgpot-backed engine (nwchemc / cpmdc / metatomic / xtb)
CRGPotEngineOptions
CRgpotMtaConfig	Flat config (subset of MetatomicConfig)
CRgpotMtaPot
CRgpotXtbConfig
Cforcefields::Ccl::Rho	\( \rho \) parameter in paper
Ceonc::pathintegral::RingPolymer	Ring-polymer NVT step
Ceonc::tunneling::RingSpectrum	Spectrum of a closed ring's Hessian without forming it
Ceonc::Runtime	Move-only composition root for process resources (dlopen loaders and the potential registry)
Ceonc::saddle_search_options_t
Ceonc::SaddleSearchMethod
Ceonc::ARTnSaddleSearch	Saddle search method using the Activation-Relaxation Technique nouveau
Ceonc::BasinHoppingSaddleSearch
Ceonc::BiasedGradientSquaredDescent
Ceonc::DynamicsSaddleSearch
Ceonc::MinModeSaddleSearch
Ceonc::pathintegral::Sample
Ceonc::piqtst::ScanOptions
Ceonc::log::Scoped	RAII helper for class-scoped logging
Ceonc::optimizer_options_t::sd_t
Ceonc::serve_options_t
Ceonc::ServeEndpoint	Configuration for a single serve endpoint
Cset< K >	STL class
Ceonc::neb::SimpleTangent	Mills, Jonsson, Schenter, Surf
Ceonc::socket_nwchem_options_t
Ceonc::neb_options_t::solid_state_options_t	Interior images relax a lower-triangular cell with the atoms
Ceonc::tunneling::Splitting
Ceonc::neb_options_t::spring_options_t
Ceonc::neb::SpringResult	Result of spring force computation for a single image
Cforcefields::zhu_philpott_parameters::Standard	Standard parameters for ZhuPhilpott
Cforcefields::ZhuPhilpott< P >	Forcefield for water and platinum interactions
Cstring	STL class
Cstringstream	STL class
Ceonc::StructureComparisonOptions	Options for Matter::compare / distance
CSuperCell	The SuperCell defines the size, shape and boundary condx of a simulation
Ceonc::IRACompare::SymmetryResult
Ceonc::tad_options_t
Ceonc::thermostat_options_t
CTinyMatrix< Type >
Ceonc::PotRegistry::TypeStats
Ceonc::neb::UniformSpring	Uniform spring constant for all images
Ceonc::metatomic_options_t::variants_t
CVec	A 3-vector useful for postions etc
Cvector< T >	STL class
Cforcefields::PotentialBase::Vector3
Ceonc::VesinNeighbors	RAII wrapper around vesin_neighbors for Matter-style boxes (double[9] row-major 3×3 cell, same layout as Matter::cell)
Ceonc::xtsci_eindir::View	Semantic objective contract shared with eindir_objective_descriptor_t
Cforcefields::SpceCcl::Water	Pointers to molecule of water
Cforcefields::Tip4p::Water	Pointers for one molecule of water
Ceonc::neb::WeightedSpring	Energy-weighted spring constants (variable per segment)
Ceonc::neb::zoom::Window	Inclusive image indices on the current band
Ceonc::X86DivRegs
Ceonc::xtb_options_t
CXTBEngineLoader
CXTBEngineOptions
Ceonc::optimizer_options_t::xtsci_t
Ceonc::zbl_options_t
Ceonc::neb_options_t::zoom_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