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compute_dos_multimethod

sci_form::dos::multi_method

Function compute_dos_multimethod 

Source 
pub fn compute_dos_multimethod(
    elements: &[u8],
    positions: &[[f64; 3]],
    method: DosMethod,
    sigma: f64,
    e_min: f64,
    e_max: f64,
    n_points: usize,
) -> Result<MultiMethodDosResult, String>
Expand description

Compute DOS using a specified electronic structure method.

Runs the chosen method to obtain orbital energies, then broadens them with Gaussian smearing to produce the DOS.