Add exact-AO HF/UHF to the reference selector - #52
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ElemCo v0.16.0's @hf/@UHF (HF from exact non-DF AO integrals, issue #290) were in the regenerated macro catalog but missing from the hand-curated reference list, so they never appeared as a reference choice. Placed after the DF entries; option groups scf+int (int now carries the exact-AO options screen/ao_direct/df). Co-Authored-By: Claude Fable 5 <noreply@anthropic.com>
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Pull request overview
Adds ElemCo v0.16.0’s exact-AO Hartree–Fock reference macros (@hf, @uhf) to the hand-curated reference registry so they become selectable as SCF references in the UI (the rest of the reference/method machinery remains unchanged).
Changes:
- Add two new reference entries for exact-AO RHF (
hf→@hf) and exact-AO UHF (uhf→@uhf). - Keep existing option group exposure consistent (
groups: ['scf', 'int']) with DF-HF/DF-UHF.
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- Reference labels are just 'HF'/'UHF' (the exact-AO route is the natural unmarked name; DF variants stay explicitly labeled). - New 'Default reference' setting: the reference step for molecular calculations is chosen in the preferences (populated from the registry, advanced FCIDUMP references excluded) and defaults to HF. All three reference-creation sites go through elcDefaultReference(), which validates the stored id against the registry. Co-Authored-By: Claude Fable 5 <noreply@anthropic.com>
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ElemCo v0.16.0's
@hf/@uhf(exact non-DF AO integrals) were in the regenerated macro catalog (#51) but the hand-curated reference list never got them, so they don't appear as a reference choice in the UI. Two registry entries, no step-logic changes needed (the reference machinery is generic).🤖 Generated with Claude Code