How-it-works notebooks

This directory contains notebook-style documentation that complements the scientific and data-reference pages.

Two notebook roles are useful for this project:

• profile-data inspection notebooks, which read data/profiles/, data/radii/, and data/qa/ without running SCF;
• method demonstration notebooks, which run a small optional generator example to show the difference between ordinary SCF plus post-SCF angular averaging and the spherical fractional-occupation model.

The current notebooks are:

• proatomic_profiles.ipynb
• spherical_vs_post_average_demo.ipynb
• multiwfn_wfn_plane_validation.ipynb

The profile-inspection notebook reads generated profile, radii, and QA tables and can be used to display summary tables, selected radial density curves, cutoff radii, basis-sensitivity summaries, and QA status. The sphericalization demo runs one small optional SCF example from the frozen project basis files and compares the release spherical density with ordinary UKS plus post-SCF angular averaging. The Multiwfn WFN validation notebook is a local H/O/H2O interoperability check: it writes representative WFN files, evaluates them with the package WFN reader, and compares Multiwfn point/plane outputs against PySCF references.

Method demonstration notebooks may require the generator dependency extra and should avoid writing persistent data outputs into the repository. Temporary basis or SCF material should be kept outside tracked paths or created in a notebook-local temporary directory.

The Multiwfn validation notebook should be copied to local-data/ before local execution. It expects the Multiwfn executable and optional settings.ini there, and it writes only ignored local validation outputs.