# MgO GDF/BIPOLE route-comparison fixtures

These files are the public, documentation-safe copies of the MgO primitive
RHF/STO-3G route-comparison runs used by the periodic-method tutorial.

The completed GDF run was submitted through `vq` on the managed
`vibeqc-dev` program and executed with vibe-qc `0.15.41` at source
`a5ac682`. The matched BIPOLE run uses the same managed program, the
symmetry-attached payload, and the parity-test `12 bohr` cutoff contract. The
full verbose `.out`, captured stdout/stderr, input snapshots, `.system`
manifests, QVF archives, structure files, population files, and citation
files are kept for static download.

The `.system` sidecar is copied with transient scheduler paths replaced by
relative file names or `<redacted-python>`. The QVF archive and numerical
output payloads are otherwise unchanged, and the job-side `validate_qvf`
checks returned `True`.

The BIPOLE QVF carries structure, atom-property, bond-order, and SCF-history
sections. Its density-grid and DOS optional artifacts warned because the
density output template omitted converged lattice cells, so no BIPOLE density
surface is linked here. The SCF itself converged normally.

## Files

- [artifact-status.json](artifact-status.json): machine-readable artifact status
- [screenshot-status.json](screenshot-status.json): machine-readable vibe-view capture status

| Case | Input | Output log | System manifest | QVF | Summary |
|---|---|---|---|---|---|
| MgO primitive RHF/STO-3G GDF, Monkhorst-Pack `2 x 2 x 2` | [input](input-mgo-rhf-sto3g-gdf-k222.py) | [`.out`](output-mgo-rhf-sto3g-gdf-k222.out), [stdout](stdout.txt), [stderr](stderr.txt) | [`.system`](output-mgo-rhf-sto3g-gdf-k222.system) | [`.qvf`](output-mgo-rhf-sto3g-gdf-k222.qvf) | [JSON](summary-mgo-rhf-sto3g-gdf-k222.json) |
| MgO primitive RHF/STO-3G BIPOLE, Monkhorst-Pack `2 x 2 x 2` | [input](input-mgo-rhf-sto3g-bipole-k222.py) | [`.out`](output-mgo-rhf-sto3g-bipole-k222.out), [stdout](stdout-bipole.txt), [stderr](stderr-bipole.txt) | [`.system`](output-mgo-rhf-sto3g-bipole-k222.system) | [`.qvf`](output-mgo-rhf-sto3g-bipole-k222.qvf) | [JSON](summary-mgo-rhf-sto3g-bipole-k222.json) |

## vibe-view captures

- GDF: [structure](captures/mgo-gdf-structure.png), [density](captures/mgo-gdf-density.png)
- BIPOLE: [structure](captures/mgo-bipole-structure.png)

## Validation summary

- GDF energy: `-271.7175700123166` Ha per primitive cell.
- GDF SCF: converged in `14` iterations.
- GDF HOMO/LUMO gap: `0.510904035204234` Ha.
- GDF QVF sections rendered nonblank in headless vibe-view for structure
  and density.
- BIPOLE energy: `-271.21454466172247` Ha per primitive cell.
- BIPOLE SCF: converged in `23` iterations.
- BIPOLE HOMO/LUMO gap: `0.5081894111790204` Ha.
- BIPOLE QVF rendered nonblank in headless vibe-view for structure. Density
  and DOS sections are absent because optional density-grid/DOS output warned
  after the converged SCF.