calculate_pdos

Full name: ase2sprkkr.asr.pdos.calculate_pdos

ase2sprkkr.asr.pdos.calculate_pdos(dos, calc)[source]

Calculate the projected density of states.

Returns:

  • energies (nd.array) – energies 10 eV under and above Fermi energy

  • pdos_syl (defaultdict) – pdos for spin, symbol and orbital angular momentum

  • symbols (list) – chemical symbols in Atoms object

  • efermi (float) – Fermi energy