create_lorentz_broadener

Full name: ase2sprkkr.physics.broadening.create_lorentz_broadener

ase2sprkkr.physics.broadening.create_lorentz_broadener(x_orig, gamma, wlortab=None, nelag=5, ylag=True)[source]

Lorentz broadening matrix L for uneven grid x_orig with optional energy-dependent width.

Parameters:

  • x_orig (array_like, shape (N,)) – Monotonically increasing grid

  • gamma (float) – Base Lorentz HWHM

  • wlortab (array_like, shape (N,), optional) – Energy-dependent correction to gamma

  • nelag (int) – Number of grid points available for YLAG extrapolation (Fortran NELAG=5)

  • ylag (bool, optional) – If True (default), extrapolate F below x[0] for the low-energy tail using linear Lagrange interpolation of the first two grid points, matching Fortran VECLORBRD/YLAG (N1=2). If False, assume constant F = F[x[0]] below x[0].

Returns:

Function broaden_y(y) that applies the precomputed broadening matrix.

Return type:

callable