pub fn fixed_sequential_blend_step(
opt_state: &OptimizationState_blend,
config: &Config,
) -> DVector<f64>Expand description
Fixed-then-GDIIS sequential blend step.
Two-phase approach:
- Phase 1 (far from minimum): 50/50 fixed blend of GDIIS and EDIIS
- Phase 2 (RMS displacement <
gediis_switch_step): Pure GDIIS for quadratic final convergence
This avoids the plateau problem by using pure GDIIS near convergence, while keeping the stability of the 50/50 blend in the far region.
§Arguments
opt_state- Experiment optimization state.config- Configuration with phase thresholds.
§Returns
The new geometry from the selected phase.