pub fn adjust_trust_radius(
state: &mut OptimizationState_blend,
current_e1: f64,
config: &Config,
)Expand description
Adjusts the trust radius based on the actual energy change from QM.
Uses a simple heuristic:
- If energy increased significantly (> 0.0001 Ha): halve trust radius
- If energy decreased (> 0.0001 Ha): increase trust radius by 20%
- Otherwise: keep unchanged
Updates both trust_radius and prev_e1 in the state.
ยงArguments
state- Mutable optimization state to update.current_e1- E1 energy from the most recent QM calculation.print_level- Print level (0=quiet, 1=normal, 2=verbose).