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sequential_blend_step

Function sequential_blend_step 

Source
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.