compute_wlortab

Full name: ase2sprkkr.physics.broadening.compute_wlortab

ase2sprkkr.physics.broadening.compute_wlortab(energies, n_valence)[source]

Compute energy-dependent Lorentz broadening correction WLORTAB(E) as in Fortran INILORBRD (xband plotrxas).

The total Lorentz half-width at energy E is: G(E) = G0 + WLORTAB(E).

Parameters:

  • energies (array_like) – Energy grid (eV), relative to E_Fermi.

  • n_valence (int) – Number of valence electrons. Special case: n_valence == 11 is treated as n_valence == 1 (matching Fortran logic). Returns zeros if n_valence is outside [1, 11].

Returns:

wlortab

Return type:

ndarray, shape (len(energies),)