Glossary

Objective

Trait (and Python/C/C++ surface) for f: R^D -> R with bounds.

low_discrepancy_points

Bounded Halton-style QMC design.

GLE

Generalised Langevin equation coloured-noise thermostat (Ceriotti-Bussi-Parrinello).

AdditiveSurrogate

Rank-1 separable Chebyshev surrogate (c + sum g_j(x_j)).

ReducedObjective

Active-subspace + surrogate wrapper for dimension collapse.

optimal_sampling_drift

Drift matrix that flattens GLE efficiency across a frequency band.