pub fn sequential_blend_step(
opt_state: &OptimizationState_blend,
config: &Config,
) -> DVector<f64>Expand description
Smart sequential hybrid GEDIIS/GDIIS blend step.
Mimics the phased switching of sequential_hybrid_gediis_step but for
blend methods:
- Phase 1: Pure GDIIS when RMS gradient >= switch_rms
- Phase 2: Gradient-weighted blend when RMS gradient < switch_rms AND RMS displacement > switch_step
- Phase 3: Pure GDIIS when RMS displacement <= switch_step
§Arguments
opt_state- Experiment optimization state.config- Configuration including phase thresholds.
§Returns
The new geometry from the selected phase.