Update DeltaSCF Hessian and simplify FR tests - #13
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Copilot review overview
🟡 Changes recommended
Unresolved critical validation and unsupported-group issues, along with lifecycle and validation concerns, block approval.
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Review effort: Lite
Findings: 2
Open (3)
What changed in this PR
Updates the Delta-SCF SGM ROHF Hessian and simplifies FR workflows and benchmarks.
Changes:
- Adapts the ROHF Hessian-vector implementation from PySCF PR #3448.
- Refactors FR validation, logging, occupation handling, and documentation.
- Simplifies FR tests and adds the HCHO Rydberg-triplet benchmark.
| File | Summary |
|---|---|
src/nest/deltascf/tests/test_sgm.py |
Cleans up SGM tests. |
src/nest/deltascf/tests/test_fr.py |
Simplifies FR tests and adds the HCHO benchmark. |
src/nest/deltascf/sgm.py |
Updates the ROHF Hessian. Moderate (3 votes): parameter validation must remain unconditional. Nit (1 vote): add arbitrary Hessian-vector finite-difference and symmetry regression coverage. |
src/nest/deltascf/fr.py |
Refactors FR lifecycle and validation. Critical (3 votes): sanity checks must not be gated by WARN verbosity. Critical (1 vote): restore explicit Abelian-group validation or support multidimensional irreps. Moderate (1 vote): the weakref MOM implementation still retains a bound getter cycle. |
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| if self.mol.symmetry and self.mol.groupname in ('Dooh', 'Coov', 'SO3'): | ||
| raise NotImplementedError('FR supports Abelian point groups; select an Abelian subgroup') |
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| if self.verbose >= logger.WARN: | ||
| self.check_sanity() |
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| if self.verbose >= logger.WARN: | ||
| self.check_sanity() |
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Update the SGM ROHF Hessian using PySCF PR #3448, remove FR reference cycles, and tidy sanity checks, logging, and documentation. Simplify FR tests and add the HCHO Rydberg triplet benchmark against Q-Chem and the existing SGM reference.
Validation: all 5 SGM/FR tests passed.