Module dos 

Density of States (DOS) and Projected DOS (PDOS).

Computes total DOS by Gaussian-smearing EHT orbital energies and atom-projected DOS by weighting with Mulliken orbital populations.

Structs

DosResult

Result of a DOS/PDOS calculation.

Functions

compute_dos

Compute total density of states from EHT orbital energies.

compute_dos_parallel

Compute total DOS using rayon over the energy grid.

compute_pdos

Compute atom-projected DOS from EHT results.

compute_pdos_parallel

Compute atom-projected DOS using rayon for orbital weights and atom-grid accumulation.

dos_mse

Compute mean-squared error between two DOS curves.

export_dos_json

Serialize DOS/PDOS result to JSON for web visualization.