docs(keywords): document the [xtb] LC-GFN1-xTB backend section#11
docs(keywords): document the [xtb] LC-GFN1-xTB backend section#11karmachoi wants to merge 2 commits into
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Add a keyword-reference page for the optional OpenQP-xTB backend (method=xtb) covering the GFN1 model options (model, dispersion, halogen_bond, third_order, spin_scale), the long-range-correction controls (lc_gamma=ok, omega, cam_alpha/beta, lc_ground_state), the native backend/type/parameter_path selectors, and the shared SCC/response families. Wire the page into the keyword index and the mkdocs nav. Companion to Open-Quantum-Platform/openqp#269 (method=xtb adapter). Co-Authored-By: Claude Fable 5 <noreply@anthropic.com>
Resolve the Codex review of PR #269 (method=xtb adapter): - Add the xtb compact-API surface mirroring the dftb helper: the job.xtb(...) callable [xtb] section proxy, OpenQP._xtb (method=xtb, [xtb] section, TDHF response wiring), the _theory('xtb'/'tdxtb'/ 'sf-xtb'/'mrsf-xtb', ...) branches, and _TheoryProxy.xtb, so job.theory('xtb', ...) / job.xtb(...) build a real xtb job. The dftb helper (_dftb) is left byte-identical. - Cover the new API in tests/test_openqp_api.py (mirroring the dftb helper tests) and add tests/test_openqp_xtb_api.py mirroring tests/test_openqp_dftb_api.py. - Exercise the opt-in [xtb] lc_ground_state flag in the MRSF energy example (the production LC-GFN1 configuration); the input still passes check_input_values. [xtb] keywords are documented in the companion openqp-docs PR (Open-Quantum-Platform/openqp-docs#11). Co-Authored-By: Claude Fable 5 <noreply@anthropic.com>
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…xample, auto fallback, backend/type value sets, response_solver values - clarify the LC ground-state SCC is opt-in via lc_ground_state (response-only LC by default); background text no longer implies full LC-GFN1 by default - add job.scf(type="rohf") to the Python MRSF example (matches the INI example) - document type=auto's ground-state fallback for plain energy/grad runs with rpa/tda and no excited-state gradient target - backend accepts native and auto (auto resolves to native) - list the accepted type aliases the checker canonicalizes - response_solver values are auto/dense/davidson (no GMRES) Co-Authored-By: Claude Fable 5 <noreply@anthropic.com>
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Codex Review: Didn't find any major issues. Chef's kiss. Reviewed commit: ℹ️ About Codex in GitHubYour team has set up Codex to review pull requests in this repo. Reviews are triggered when you
If Codex has suggestions, it will comment; otherwise it will react with 👍. Codex can also answer questions or update the PR. Try commenting "@codex address that feedback". |
…in the value set Co-Authored-By: Claude Opus 4.8 <noreply@anthropic.com>
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Adds a keyword-reference page for the optional OpenQP-xTB backend (
method=xtb), the companion documentation for Open-Quantum-Platform/openqp#269 per AGENTS.md rule 4.What
docs/keywords/xtb.mddocumenting the[xtb]section:model,dispersion,halogen_bond,third_order,spin_scale;lc_gamma(the xTB-onlyokkernel),omega,cam_alpha,cam_beta, and the opt-inlc_ground_stateflag;zvectoranalytic-gradient switch and a summary of the shared SCC/response/MRSF-shift families.job.xtb(...)/job.theory('xtb', ...)) minimal examples.docs/keywords/index.md(Section Index) and themkdocs.ymlnav.mkdocs build --strictpasses.Why
openqp#269 adds
method=xtb, the[xtb]schema section, and the compact Python API helper. openqp-docs is a separate repo, so this is the companion docs PR linked from that PR's description.