core_hole_width

Full name: ase2sprkkr.physics.core_hole_width.core_hole_width

ase2sprkkr.physics.core_hole_width.core_hole_width(Z, NC, LC, IK, source='campbell-papp')[source]

Calculates the Lorentzian core-hole life time (width) in [eV] based on atomic number and quantum numbers of the core shell.

This function is a refactored Python translation of the WCOREHOLE Fortran function. It uses a dictionary lookup with a key derived from the quantum numbers to avoid a long if/else chain.

Parameters:

  • Z (int) – Atomic number (1-104).

  • NC (int) – Principal quantum number of core shell.

  • LC (int) – Angular momentum quantum number of core shell.

  • IK (int) – Selects SOC-split subshell (1: j=l-1/2, 2: j=l+1/2). For shells without SOC splitting (LC=0), this is not used.

  • source (str) – Dataset to use. One of ‘campbell-papp’ (default, Campbell & Papp 2001, covers K–N7) or ‘fuggle-inglesfield’ (Fuggle & Inglesfield 1992, K and L shells only; returns 0 for higher).

Returns:

Lorentzian core-hole width in eV.

Return type:

float