ADC Nuclear Gradients

[maxscheurer]

Moving to fresh branch, will update the description shortly...

[maxscheurer]

Progress Update

Dropped the nuclear_gradient_scanner factory in adcc/gradients/scanner.py — it was a one-liner that just forwarded to NuclearGradientScanner(*args, **kwargs).

Callers in the package, docs, tests, and both optimisation examples now use adcc.NuclearGradientScanner(...) directly:

• adcc/__init__.py, adcc/gradients/__init__.py — dropped the re-export and the __all__ entry
• docs/gradients.rst — switched the :py:func: reference to :py:class: and updated the example snippet
• adcc/tests/geomopt_scanner_test.py, adcc/tests/functionality_geomopt_test.py — updated all scanner constructions
• examples/optimization/pyscf_adcc_geoopt.py, examples/optimization/pyscf_adcc_geoopt_excited.py — updated all scanner constructions and docstring cross-references
• Class docstring and the two internal TypeError/ModuleNotFoundError messages in scanner.py updated to say NuclearGradientScanner

Verified: grep finds no remaining references to nuclear_gradient_scanner; all 27 scanner unit tests and 3 end-to-end geomopt tests pass; both example files still compile.

Commit: 3dd1715

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Progress tracked by mach6