Explanations

The explanation section discusses topics that broaden your knowledge of rascaline. Technical facts and some tidbits of useful information are found here to give you more clarity and understanding of what rascaline is all about.

• Code organization
  • The main rascaline crate
• Python and C interface
  • How is the C interface exported
  • How does the Python interface works
• SOAP and LODE radial integrals
  • Preliminaries
  • The radial integral class
  • Derivation of the explicit radial integral for Gaussian densities
  • Analytical Expressions for the GTO Basis