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Dynamics methods can now request only the gradients and couplings they need via needed_gradients() and needed_couplings(), and models track availability via compute_additional(). SurfaceHoppingMD requests only the active state gradient and calls compute_additional after hops. Ehrenfest and A-FSSH override to request all gradients. DiabaticModel_ and AdiabaticModel_ compute everything analytically but only mark requested quantities as available. TMModel passes gradient requests through and provides compute_additional for post-hop availability. Co-Authored-By: Claude Opus 4.5 <noreply@anthropic.com>
TMModel now skips running rdgrad when the ground state gradient is not requested, and compute_additional runs rdgrad on demand when a hop to the ground state occurs. The electronics as_dict now includes forces_available so consumers can tell which forces were computed. Tests check only available forces instead of all states. Also fix HarmonicModel to pass nstates=1 to ElectronicModel_ so that the _forces_available array is correctly sized. Co-Authored-By: Claude Opus 4.5 <noreply@anthropic.com>
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Adds functionality for the dynamics method to request only the gradients it will use and to recompute others when needed. Also teach TMModel to respect these choices and save on gradient calculations.