Welcome to ONETEP’s documentation!

Contents:

• Starting with ONETEP
  • Obtaining a copy of ONETEP
  • Compiling, testing and running ONETEP
  • Creating input files
  • Running ONETEP in parallel environments
• Working with GitHub
  • Repository location and structure
  • ONETEP GitHub set-up
  • Creating a GitHub user account
  • Creating a GitHub personal access token (PAT)
  • Getting access to the ONETEP repository
  • Cloning the official ONETEP repository
  • Cloning the documentation, tutorials or utils-devel repositories
  • Forking the official ONETEP repository
  • Forking the documentation, tutorials or utils-devel repositories
  • Cloning your private ONETEP fork
  • Cloning your private documentation, tutorials or utils-devel fork
  • Development within a fork
  • Creating a pull request
  • Reviewing and merging pull requests
  • Simple changes to documentation or tutorials
  • Storing GitHub personal access token (PAT) in git
  • Adding a new user to the repository
• Ground State Calculation Setup
  • Using the Pseudoatomic Solver to Generate NGWFs
  • Conduction NGWF optimisation and optical absorption spectra
  • Finite-temperature DFT calculations using the Ensemble-DFT method
  • Running linear-scaling DFT calculations for metallic systems with the AQUA-FOE method
  • Density mixing (Kernel-DIIS)
  • Empirical Dispersion Correction
  • Using van der Waals Density Functionals
  • Realspace local pseudopotential in ONETEP
  • Solvent and Electrolyte Model
  • Spherical wave resolution of identity (SWRI), Hartree-Fock exchange (HFx), hybrid functionals and distributed multipole analysis (DMA)
  • Cut-off Coulomb
  • Species Dependent Scissor Shifts
  • Embedded Mean-Field Theory
• Correlation and Constrained DFT
  • DFT+\(U\)(+\(J\))
  • Constrained Density Functional Theory (cDFT)
• Dynamics
  • Born-Oppenheimer Molecular Dynamics
  • Phonon calculations
• Transition States and NEB
  • Nudged Elastic Band Transition State Searching and the Image-Parallel Running Mode
• Spectroscopy and Transport
  • Calculating the Local/Partial Density of States and Angular Momentum Projected Density of States
  • Linear response time-dependent density-functional theory (LR-TDDFT)
  • Electron Energy Loss Calculations
  • Electronic transport calculations
  • Bandstructure (spectral-function) unfolding
  • Configuration Interaction (CI)
• Population Analysis
  • ONETEP to GENNBO FILE.47 Input Parameters
  • Density derived electrostatic and chemical (DDEC) electron density partitioning
• QM/MM (TINKTEP) and Polarisable Embedding
  • TINKTEP and polarisable embedding: linear-scaling QM/polarisable-MM
• Properties
  • Energy Decomposition Analysis (EDA)
  • Electron Localisation Descriptors
• Relaxation
  • Geometry Relaxation
  • Simulation Cell Relaxation
• Density Functional Tight Binding (DFTB)
  • Density Functional Tight Binding in ONETEP
• Performance considerations
  • Fast sparse-to-dense and dense-to-sparse conversions
  • Fast density calculation (for users)
  • Fast local potential integrals (for users)
• Developer Area
  • Advice for Contributors
  • Preventing accidental pushes to the official repository
  • Continuous integration
  • Trimmed boxes
  • Fast density calculation (for developers)
  • Fast local potential integrals (for developers)
  • History

Note: A pdf version of the documentation can be downloaded here