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fixed_sequential_blend_step

Function fixed_sequential_blend_step 

Source
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.