struct atmd::AtomicDimer::VarianceGateConfig

Overview

#include <AtomicDimer.h>
 
struct VarianceGateConfig {
    // fields
 
    double accept_tau = 0.0;
    double accept_tau_relative = 0.0;
};

Detailed Documentation

Fields

double accept_tau = 0.0

Absolute threshold (in eV^2) below which the posterior variance at a query triggers a GP-only prediction (skipping the accurate potential call). <= 0 leaves the absolute gate disabled and defers to accept_tau_relative.

double accept_tau_relative = 0.0

Relative threshold expressed as a fraction of the GP signal variance (magnSigma2). At gate time the effective absolute threshold is accept_tau_relative * magnSigma2(now). This makes the gate system-adaptive: the same relative knob works on cuh2 (small magnSigma2) and PETMAD (larger magnSigma2) without per-fixture tuning. Active only when accept_tau <= 0 AND accept_tau_relative > 0. A sensible default for calibrated-variance modes (SVGD/LAPLACE/EB) is 1e-4 posterior standard deviation < 1% of signal standard deviation triggers the GP-only branch.