mod source_escape

module source_escape

Budgeted perturb–quench source generation for hybrid PES exploration. Budgeted perturb–quench source generation for hybrid PES exploration.

A proposal can come from a rigid molecular move, an MD endpoint, a graph move, or an arbitrary-dimensional optimizer. This layer owns only the rgmin quench and its potential-call boundary. Exact basin identity remains the catalog’s decision, so source generation and transition discovery can share evidence without conflating their search coordinates or their PES.

Functions

fn quench_source_escape<S>(surface: &S, proposal: ArrayView1<'_, f64>, config: &SourceEscapeConfig) -> SourceEscapeOutcome
where
    S: PesSurface + ?Sized

Quenches one caller-generated escape proposal under a hard PES-call cap.

The returned charge counts calls even when the underlying surface rejects one. Calls refused at the cap do not enter the charge. The proposal and the converged point may have any dimension accepted by surface; molecular invariance belongs to the proposal kernel, not this generic quench layer.

Enums

enum SourceEscapeOutcome

Scientific result of one budgeted perturb–quench escape.

Converged(SourceEscapeRecord)

The proposal quenched to a force-certified minimum.

Failed(SourceEscapeFailure)

The quench failed or exhausted its evaluation slice.

Structs and Unions

struct SourceEscapeConfig

Numerical and evaluation-budget contract for one source escape.

maximum_evaluations: u64

Largest number of PES evaluations the quench may issue.

quench_steps: usize

rgmin L-BFGS iteration limit.

gradient_tolerance: f64

Componentwise gradient tolerance supplied to rgmin.

gradient_norm_tolerance: f64

Independent Euclidean gradient-norm certification tolerance.

struct SourceEscapeFailure

A failed escape whose consumed PES work remains observable.

error: String

Stable diagnostic from the quench or surface boundary.

charged_evaluations: u64

PES evaluations issued before the failure.

struct SourceEscapeRecord

One force-certified minimum produced by an escape proposal.

minimum: QuenchedMinimum

Certified minimum, including the fresh gradient evidence.

charged_evaluations: u64

PES evaluations actually issued by this escape.