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Exact RATTLE preserves both constraints and is symmetric

Statement

On the local branch of Scaled classical RATTLE step map, an exact solve sends every consistent (q,p)∈M to a consistent (q1,p1)∈M. The signed-step maps satisfy Ψ−h∘Ψh=id and Ψh∘Ψ−h=id whenever both branch steps remain in the regular chart.

Facts & Assumptions

Given: The regular phase manifold, exact RATTLE equations, and selected local branches in the Statement.

[F1]

Regular holonomic phase space and constrained dynamics: (q,p)∈M means q∈Qreg and J(q)M−1p=0 (hence c(q)=0).

[F2]

Scaled classical RATTLE step map: the exact position and momentum equations are c(q1)=0 and J(q1)M−1p1=0.

[F3]

Scaled RATTLE equations have unique local multiplier branches: the force multipliers are chosen on the unique local branch for each sufficiently small signed step, and its exact position roots stay in the regular configuration region.

Proof

1.1F1F2F3given

The exact first constraint equation gives c(q1)=0, the exact final projection equation gives J(q1)M−1p1=0, and [F3] keeps q1 in Qreg. By [F1], this is exactly (q1,p1)∈M.

1.2F2givenalgebra

Starting from the forward equations, use the reverse step size −h and choose its first multiplier to be the forward μ. Its first half-momentum is then p1+h2∇V(q1)+hJ(q1)Tμ=p1/2, so its next position is q1−hM−1p1/2=q.

2.1F1F2F3step 1.2algebra∎

Choose the reverse step's final multiplier to be the forward λ. Its final momentum is then p1/2+h2∇V(q)+hJ(q)Tλ=p. The reverse constraint equations hold because the endpoints are the forward consistent states. As h→0, the swapped multipliers and the reverse input converge to the same regular-chart branch centers; after shrinking h0, both multipliers lie in the reverse IFT neighborhoods. By uniqueness of the selected branches [F3], this reverse solve is the defined −h step. Thus Ψ−hΨh=id; interchanging the endpoints and the multipliers proves ΨhΨ−h=id.

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