Benchmark-QC

Benchmark qubit Hamiltonians for N2, FeS, and U2.

This repo stores pre-generated Hamiltonians in .npz files (one per system) and provides:

• A small Python package (benchmark_qc/) with shared utilities
• Backwards-compatible notebook wrappers in each system folder
• Simple test scripts that validate the saved Hamiltonians

Documentation

Start here: docs/README.md

Install (recommended)

Editable install so notebooks/scripts can import the package from any folder:

• pip install -e .

If you prefer conda, see docs/USAGE.md for the bench environment setup.

Run Hamiltonian sanity checks

From the repo root:

• python N2/test_n2_hamiltonian.py --index 0
• python FeS/test_fes_hamiltonian.py --index 0
• python U2/test_u2_hamiltonian.py --index 0

Notes

• FeS is open-shell/high-spin. The FeS test restricts diagonalization to the same (N_alpha, N_beta) sector as the stored CASCI reference (see docs/USAGE.md).
• The saved .npz files include a labels array (bond lengths). The exact per-system grids are listed in docs/USAGE.md under “Stored geometry points (bond lengths)”.