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evaluate_density_cpu

Function evaluate_density_cpu 

Source
pub fn evaluate_density_cpu(
    basis: &BasisSet,
    density: &DMatrix<f64>,
    params: &GridParams,
) -> Vec<f64>
Expand description

Evaluate electron density ρ(r) = Σ_{μν} P_{μν} φ_μ(r) φ_ν(r) on a 3D grid.