Add SF dispersion gradients and improve geometry scanners - #12
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Copilot review overview
🟡 Changes recommended
Unresolved moderate findings affect API compatibility, symmetry-adapted references, validation, geometry projection, cached amplitudes, and displaced-geometry test coverage.
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Review effort: Lite
Findings: 2
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| if self.verbose >= logger.WARN: | ||
| self.check_sanity() | ||
| if self.verbose >= logger.INFO: | ||
| self.dump_flags() |
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| if self.xy is None: | ||
| x0 = self.init_guess() | ||
| else: # Reuse the previous amplitudes, including in geometry scans. | ||
| x0 = np.asarray([x.ravel() for x, y in self.xy]) |
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Add reference D3/D4 corrections to SF gradients, project cached amplitudes during geometry scans, and unify RO/U SF-TDA and SF-TDDFT entry points. Include dispersion and geomeTRIC examples, dependencies, and CI import checks.
Validation: 36 related tests passed; the geomeTRIC example converged; 48 SF-TDA calculations confirmed equivalent method/function entry points for U/RO references with and without symmetry. Ruff and diff checks passed.