Complete Al 1 eV workflow

The gallery page Al: complete electronic-to-ionic workflow is a complete, single-state walk-through for Al at rho=8.1 g/cc and Te=Ti=1 eV. It includes:

• the finite-temperature bound-level table;

• full, continuum/free, external, ionic, pseudoatom, and screening densities;

• full/external effective potentials and their nuclear, Hartree, and exchange-correlation components;

• \(q(k)=n_{\rm scr}(k)\) and \(f(k)=n_{\rm ion}(k)\);

• \(V_{ii}(k)\) and its inverse transform \(V_{ii}(r)\);

• the final \(g_{ii}(r)\) and \(S_{ii}(k)\).

A code-level RECOMPUTE_WITH_OTTER switch selects the checksummed, precomputed Otter result or an expensive fresh calculation. The recorded HNC residual and the independent finite-DST \(g\leftrightarrow S\) closure error are both checked when the precomputed result is loaded.

For slides, the same script also writes three single-purpose figures (PNG and vector PDF) to benchmarks/outputs/al_full_workflow_1ev/figures: al_full_workflow_electronic_densities, al_full_workflow_gii, and al_full_workflow_sii. They are generated directly from the state used by the composite gallery figures, so no second calculation or data-export script is required. These slide-only exports are intentionally hidden from the HTML gallery; the page displays only the two overview figures above.