Index

A

AdjustPreExponentials() (KMC_Run.kmc_traj method) append_replicates() (in module Replicates)

append_trajectories() (in module KMC_Run) AverageRuns() (Replicates.Replicates method)

B

Build_neighbor_list() (Lattice.Lattice method)

BuildJobFiles() (Replicates.Replicates method)

C

CalcThermo() (IO_data.MechanismIn method) CheckComplete() (KMC_Run.kmc_traj method) Cluster (class in IO_data) cluster_variant (class in IO_data)

ClusterIn (class in IO_data) Compute_batch_data() (Replicates.Replicates method) Compute_rate() (Replicates.Replicates method) coord_shift() (Lattice.Lattice method) CreateThermdat() (DFT_to_Thermochemistry.Target static method)

D

DFT_to_Thermochemistry (module)

F

FindCluster() (IO_data.ClusterIn method)

FindReaction() (IO_data.MechanismIn method)

H

HistoryOut (class in IO_data)

I

IO_data (module)

K

KMC_Run (module)

kmc_traj (class in KMC_Run)

L

Lattice (class in Lattice) (module)

LatticeMovie() (KMC_Run.kmc_traj method)

M

MechanismIn (class in IO_data)

P

PerformanceOut (class in IO_data) PerformSA() (Replicates.Replicates method) PlotElemStepFreqs() (KMC_Run.kmc_traj method) PlotGasSpecVsTime() (KMC_Run.kmc_traj method) PlotLattice() (KMC_Run.kmc_traj method) (Lattice.Lattice method)

PlotSensitivities() (Replicates.Replicates method) PlotSurfSpecVsTime() (KMC_Run.kmc_traj method) ProcessStepFreqs() (in module RateRescaling) ProcstatOut (class in IO_data)

R

RateRescaling (module) ReachSteadyStateAndRescale() (in module RateRescaling) Reaction (class in IO_data) Read_lattice_output() (Lattice.Lattice method) Read_propensities() (in module IO_data) Read_time_integrated_propensities() (in module IO_data) Read_time_integrated_site_props() (in module IO_data) Read_time_integrated_species() (in module IO_data) Read_trajectory_derivatives() (in module IO_data) ReadAllInput() (KMC_Run.kmc_traj method) ReadAllOutput() (KMC_Run.kmc_traj method) ReadIn() (IO_data.ClusterIn method) (IO_data.MechanismIn method) (IO_data.SimIn method) (IO_data.StateIn method) (Lattice.Lattice method)

ReadMultipleRuns() (Replicates.Replicates method) ReadOut() (IO_data.HistoryOut method) (IO_data.PerformanceOut method) (IO_data.ProcstatOut method) (IO_data.SpecnumOut method) ReadScaledown() (in module RateRescaling) Reference (class in DFT_to_Thermochemistry) Replicates (class in Replicates) (module) Run_sim() (KMC_Run.kmc_traj method) RunAllJobs_serial() (Replicates.Replicates method) RunAllTrajectories_JobArray() (Replicates.Replicates method) rxn_variant (class in IO_data)

S

set_cart_coords() (Lattice.Lattice method) set_frac_coords() (Lattice.Lattice method) Set_kmc_template() (Replicates.Replicates method)

SimIn (class in IO_data) SpecnumOut (class in IO_data) StateIn (class in IO_data) Surface (class in DFT_to_Thermochemistry)

T

Target (class in DFT_to_Thermochemistry) time_avg_covs() (KMC_Run.kmc_traj method)

time_search() (KMC_Run.kmc_traj method) time_search_interp() (KMC_Run.kmc_traj method)

W

Write_lattice_input() (Lattice.Lattice method) WriteAllInput() (KMC_Run.kmc_traj method) WriteIn() (IO_data.ClusterIn method) (IO_data.MechanismIn method) (IO_data.SimIn method) (IO_data.StateIn method) (Lattice.Lattice method)

WriteSA_output() (Replicates.Replicates method)