Generator examples

Executable examples live in the repository root under examples/. Each example is intentionally small, uses an explicit output/ workdir, and can be inspected without running new SCF calculations.

examples/01_cli_neutral_rad_wfn_bse/

Beginner Multiwfn-oriented example. It generates neutral .rad and .wfn files for H and B--F using bse:cc-pVDZ with X2C disabled.

Run:

cd examples/01_cli_neutral_rad_wfn_bse
bash run.sh

This example is useful for users who mainly want to understand the Multiwfn file layout:

output/multiwfn/rad/*.rad
output/multiwfn/wfn/*.wfn
output/multiwfn/manifest.json

examples/02_cli_stockholder_local_basis/

Advanced CLI example. It uses a local NWChem-format dyall-v2z basis file and writes profiles/radii/QA, .rad, and neutral-only .wfn outputs for a small Ni/Pd stockholder subset.

Run:

cd examples/02_cli_stockholder_local_basis
bash run.sh

This example is useful for users who need the native density tables:

output/profiles/profiles.csv
output/radii/radii.csv
output/qa/qa.csv

It also shows the neutral-only .wfn policy: anionic and cationic states still receive native profile rows and .rad files, but .wfn files are written only for neutral selected atoms.

examples/03_python_custom_state_pipeline/

Expert notebook for custom state and pipeline design. Use this when you need state definitions outside the curated CLI state policies.

Notebook:

custom_state_pipeline.ipynb

The notebook is intentionally more explicit than a short code snippet. It shows how to write down the state, count electrons, record the spin multiplicity, check a basis source, and keep optional SCF output separated from committed release data.