eOn 3.2.0
Long-timescale dynamics: aKMC, NEB, parallel replica
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Here is a list of all class members with links to the classes they belong to:
:
A
B
C
D
E
F
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_
~
- c -
c :
TinyMatrix< Type >
C10_H_ :
forcefields::zhu_philpott_parameters::Iceland
,
forcefields::zhu_philpott_parameters::Standard
C10_O_ :
forcefields::zhu_philpott_parameters::Iceland
,
forcefields::zhu_philpott_parameters::Standard
C_tau :
eonc::ImprovedDimer
cached_mode_ :
eonc::neb::OCINEBController
calc :
ASENwchemPot
,
ASEOrcaPot
,
XTBPot
calc_chi() :
EMTDefaultParameterProvider
calc_cutoff() :
EMTDefaultParameterProvider
calc_force() :
EAM
calc_gammas() :
EMTDefaultParameterProvider
CalcGammaEtc() :
EMTDefaultParameterProvider
,
EMTParameterProvider
calcRotationalForceReturnCurvature() :
eonc::Dimer
calculate() :
eonc::Hessian
calculateBatched() :
eonc::Hessian
calculateCentre() :
forcefields::PotentialBase
calculateColored() :
eonc::Hessian
CalculateDerivatives() :
AsapPotential
,
EMT
calculateDistanceFromCenter() :
eonc::BasinHoppingJob
CalculateEnergiesAfterSigmas() :
EMT
CalculateForcesAfterEnergies() :
EMT
CalculateForcesAfterEnergiesSingle() :
EMT
CalculateIDs() :
EMT
CalculateLatticeEnergy() :
AsapPotential
,
EMT
calculateSerial() :
eonc::Hessian
CalculateSigmas() :
EMT
CalculateStuff() :
EMT
calculateWeightedCentre() :
forcefields::PotentialBase
calculator :
ASE
calculatorGroups() :
RGPotEngine
calculatorIndex() :
RGPotEngine
calculatorWorld() :
RGPotEngine
callback_lifetime :
eonc::xtsci_eindir::View
can_restart :
AMS
capabilities_ :
MetatomicPotential
catlearn_options() :
eonc::Parameters
,
eonc::ParametersLoadAccess
catlearn_options_ :
eonc::Parameters::Impl
catlearn_options_t :
eonc::Parameters
CatLearnPot() :
CatLearnPot
cauchyStress() :
eonc::Matter
,
eonc::Potential
,
LAMMPSPot
,
RgpotAdapter< RPot >
,
SocketNWChemPot
,
XTBPot
cautious_alpha :
eonc::optimizer_options_t::lbfgs_t
cautious_eps :
eonc::optimizer_options_t::lbfgs_t
CBBLList :
eonc::BondBoost
Ccl() :
forcefields::Ccl
cell :
eonc::Matter::Impl
,
eonc::neb::CartesianStep
,
eonc::neb::JointBlock
cell_to_neighbor() :
EAM
cellForce() :
eonc::NudgedElasticBand
cellIndices :
CellList
cellInverse :
eonc::Matter::Impl
CellList() :
CellList
celllist_new_ :
EAM
celllist_old_ :
EAM
cells :
CellList
centre_ :
forcefields::PotentialBase::ChargeGroup< N, R, F >
centroid() :
eonc::pathintegral::RingPolymer
,
eonc::piqtst::Plane
centroidVelocity() :
eonc::pathintegral::RingPolymer
cfg_ :
eonc::neb::OCINEBController
cg :
eonc::optimizer_options_t
charge :
eonc::ase_orca_options_t
,
eonc::mopac_options_t
,
eonc::rgpot_options_t
,
eonc::xtb_options_t
,
RGPotEngineOptions
,
RgpotXtbConfig
,
XTBEngineOptions
charge2_ :
forcefields::SpceCcl
charge_ :
forcefields::SpceCcl
check_consistency :
eonc::metatomic_options_t
,
eonc::rgpot_options_t
,
EonMtaConfig
,
MetatomicEngineOptions
,
RGPotEngineOptions
,
RgpotMtaConfig
check_consistency_ :
MetatomicPotential
check_derivatives :
eonc::gpr_dimer_options_t::opt_params_t
check_rotation :
eonc::StructureComparisonOptions
CheckAndUpdateAtoms() :
GhostPotential
CheckAndUpdateNeighborList() :
NeighborList
checkFullSearch() :
eonc::TestJob
CheckNeighborLists() :
AsapPotential
,
EMT
checkOddSector :
eonc::tunneling::RateInstantonOptions
checkpoint :
eonc::main_options_t
checkpoint_path :
eonc::hessian_options_t
checkPotentials() :
eonc::TestJob
checkState() :
eonc::ReplicaDynamicsJob
chi :
EMT
,
EMTDefaultParameterProvider
children :
eonc::piqtst::RecrossingOptions
ci_enabled_ :
eonc::NudgedElasticBand
ci_stability_count :
eonc::neb::OCINEBController::Config
,
eonc::neb_options_t::climbing_image_options_t::hybrid_dimer_t
ciStabilityCounter_ :
eonc::neb::OCINEBController
cjob :
AMS
classicalLogRate :
eonc::tunneling::RateInstanton
classicalRate :
eonc::tunneling::RateInstanton
cleanMemory() :
AMS
,
AMS_IO
,
EAM
,
EffectiveMediumTheory
,
ExtPot
,
GPRPotential
,
LAMMPSPot
,
MPIPot
,
SpceCcl
,
Tip4p
,
Tip4p_Pt
,
VASP
,
XTBPot
clearClimbFrames() :
eonc::MinModeSaddleSearch
clearHandshakeFiles() :
VASP
clearMovieFrames() :
eonc::Matter
clearReferenceMode() :
eonc::ImprovedDimer
climb_frames_ :
eonc::MinModeSaddleSearch
climbFrames() :
eonc::MinModeSaddleSearch
climbing_image :
eonc::neb_options_t
climbingImage :
eonc::NudgedElasticBand
Clock :
eonc::IPotRegistry
,
eonc::PotRegistry
clonePotential() :
eonc::Potential
,
MetatomicPotential
close :
eonc::ILammpsLoader
close_fn :
eonc::ILammpsLoader
ClosestLatticeSiteIndices() :
SuperCell
coef :
EMT
CollectiveIDPPObjectiveFunction() :
eonc::CollectiveIDPPObjectiveFunction
command :
eonc::ILammpsLoader
command_fn :
eonc::ILammpsLoader
CommunicateData() :
GhostPotential
compare() :
eonc::Matter
compute() :
eonc::AtomicGPDimer
,
eonc::Davidson
,
eonc::Dimer
,
eonc::ImprovedDimer
,
eonc::Lanczos
,
eonc::LORRotation
,
eonc::LowestEigenmode
,
eonc::neb::ImprovedTangent
,
eonc::neb::OnsagerMachlupSpring
,
eonc::neb::SimpleTangent
,
eonc::neb::UniformSpring
,
eonc::neb::WeightedSpring
,
eonc::NudgedElasticBand
,
eonc::VesinNeighbors
computeBatch() :
RgpotPot
computeHH_O_() :
forcefields::Ccl
,
forcefields::SpceCcl
,
forcefields::Tip4p
,
forcefields::ZhuPhilpott< P >
computeHH_O_Pt_() :
forcefields::ZhuPhilpott< P >
computeNeighbors() :
MetatomicPotential
computePotential() :
eonc::Matter
computePt() :
forcefields::PotentialBase
computeSingle() :
RgpotPot
computesStress() :
eonc::Potential
,
LAMMPSPot
,
RgpotAdapter< RPot >
,
SocketNWChemPot
,
XTBPot
computeTemplate() :
forcefields::Ccl
,
forcefields::SpceCcl
,
forcefields::Tip4p
,
forcefields::ZhuPhilpott< P >
con2matter() :
eonc::Matter
confidence :
eonc::tad_options_t
config::apply_ssot_defaults :
eonc::Parameters
config::load_ini :
eonc::Parameters
config::validate_and_link :
eonc::Parameters
configuration :
eonc::prefactor_options_t
conFilename :
eonc::main_options_t
confine_positive :
eonc::saddle_search_options_t
ConjugateGradients() :
eonc::ConjugateGradients
conn_fd :
SocketNWChemPot
constant :
eonc::neb_options_t::spring_options_t
constants() :
eonc::Parameters
,
eonc::ParametersLoadAccess
constants_ :
eonc::Parameters::Impl
constants_t :
eonc::Parameters
constrain_ :
eonc::pathintegral::RingPolymer
continuumelement :
EMT
conv_step :
eonc::gpr_dimer_options_t
convel2matter() :
eonc::Matter
converged :
eonc::DimerRotationResult
,
eonc::tunneling::Instanton
,
eonc::tunneling::RateInstanton
converged_angle :
eonc::dimer_options_t
,
eonc::gpr_dimer_options_t
converged_force :
eonc::optimizer_options_t
,
eonc::saddle_search_options_t
converged_only :
eonc::neb_options_t::climbing_image_options_t
convergedAfterMMF :
eonc::neb::OCINEBController::MMFResult
convergedClimb() :
eonc::neb::OCINEBController
convergedOnResidual :
eonc::LORRotation
convergence_metric :
eonc::optimizer_options_t
convergence_metric_label :
eonc::optimizer_options_t
convergenceForce() :
eonc::NudgedElasticBand
copyForces() :
AMS
corr_time :
eonc::parallel_replica_options_t
corr_time_input :
eonc::parallel_replica_options_t
coulomb() :
forcefields::PotentialBase
coulombFull() :
forcefields::SpceCcl
,
forcefields::Tip4p
,
forcefields::ZhuPhilpott< P >
coulombWithCutoff() :
forcefields::PotentialBase
,
forcefields::SpceCcl
,
forcefields::Tip4p
,
forcefields::ZhuPhilpott< P >
counter :
ASE
,
ASENwchemPot
,
ASEOrcaPot
,
Atoms
,
XTBPot
counters :
EMT
covariance :
eonc::pathintegral::RingPolymer::ModeGle
cpmd :
RGPotEngine::Impl
create :
eonc::IMetatomicLoader
create_fn :
eonc::IMetatomicLoader
,
MetatomicEngineLoader
,
XTBEngineLoader
created :
eonc::PotRegistry::TypeStats
created_at :
eonc::PotRegistry::InstanceRecord
Cross :
Vec
crossing :
eonc::TADJob
crossover :
eonc::tunneling::RateInstanton
crossProduct() :
forcefields::PotentialBase
current :
eonc::BasinHoppingJob
,
eonc::ReplicaDynamicsJob
current_threshold_ :
eonc::neb::OCINEBController
curvature :
eonc::optimizer_options_t::lbfgs_t
curvatureHistory :
eonc::LORRotation
curvatures :
eonc::neb::ExtremaResult
cut_global :
eonc::zbl_options_t
cut_inner :
eonc::zbl_options_t
cutoff :
EMTDefaultParameterProvider
,
eonc::VesinNeighbors::Options
cutoff_ :
forcefields::PotentialBase
cutoff_ry :
eonc::rgpot_options_t
,
RGPotEngineOptions
cutoffslope :
EMT
cutslope :
EMTDefaultParameterProvider
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