Welcome to SKPAR’s documentation!

SKPAR is a parameter-optimisation framework for the Density Functional Tight-Binding (DFTB) theory.

News

• SKPAR version 0.2.0 released: September 2017

  • New Configuration section in input file allows for individual directory for each model evaluation, i.e. each parameter set. Be sure to check the relevant part in Input File Reference.
  • Strict bounds for PSO particle space, applied per dimension
  • Minor bug fixes

• SKPAR version 0.1.0 released: February 2017.

Contents

• About
  • Conceptual Overview
  • Implementation Overview
  • Extensions
• Install
  • Dependencies
  • Test
• Commands
  • skpar
  • dftbutils
• Tutorials
  • Tutorial 1 – Polynomial Fitting
  • Tutorial 2 – Optimisation of electronic parameters in DFTB
  • Tutorial 3 – Opitmisation of repulsive potentials in DFTB
• Input File Reference
  • Tasks
  • Objectives
  • Optimisation
  • Executables
  • Configuration
• Subpackage/module Reference
  • core sub-package modules
  • dftbutils sub-package
• License
• Development
  • External Model and Reference Database
  • Parallelisation
• Contributors

Indices and tables

• Index
• Module Index
• Search Page