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Removed dead code #38

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Merged
lenhanpham merged 1 commit into from
May 17, 2026
Merged

Removed dead code #38

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35 changes: 0 additions & 35 deletions src/optimizer.rs
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Original file line number Diff line number Diff line change
Expand Up @@ -3339,41 +3339,6 @@ pub fn stepsize_blend(
old_x + d_x
}

/// Computes GDIIS error vectors by INVERTING the mean true Hessian.
///
#[allow(dead_code)]
fn compute_error_vectors_blend(
combined_forces: &[DVector<f64>],
true_hessians: &VecDeque<DMatrix<f64>>,
) -> Vec<DVector<f64>> {
let n = combined_forces.len();
if n == 0 || true_hessians.is_empty() {
return Vec::new();
}

// Compute mean of TRUE Hessians: Hm = sum(Hhist) / nX
let mut h_mean = DMatrix::zeros(
true_hessians[0].nrows(),
true_hessians[0].ncols(),
);
for hess in true_hessians {
h_mean += hess;
}
h_mean /= n as f64;

// Compute error vectors by solving Hm @ e_i = F_i for each i.
let lu = h_mean.lu();
combined_forces
.iter()
.map(|f| {
lu.solve(f).unwrap_or_else(|| {
// Fallback if Hessian is singular: return force itself
f.clone()
})
})
.collect()
}

/// Builds the GEDIIS B-matrix using the Taylor expansion formula.
///
/// # Formula
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