DOSOutputFile

class ase2sprkkr.output_files.definitions.dos.DOSOutputFile(definition, container=None)[source]

Class hierarchy

Inheritance diagram of ase2sprkkr.output_files.definitions.dos.DOSOutputFile

Constructor

__init__(definition, container=None)[source]

Create the container and its members, according to the definition

_clear_computed(_)[source]
property energy
plot(spin=None, l=None, layout=2, figsize=(6, 4), latex=True, filename=None, show=None, dpi=600, **kwargs)[source]
Parameters:
  • filename (str | None)

  • show (bool | None)

total_dos(spin=None, ll=None)[source]
static _resolve_spin(spin)[source]
iterate_data_slices()[source]
iterate_dos(spin=None, l=None, total=True)[source]
index_of_dos_for_site_type(atom)[source]

Return slice to the DOS array selecting the datas for a given site type

dos_for_site_type(atom, spin=None, l=None)[source]

Return density of states for a given atom, indexed either by integer index, or a string type.

The resulting array is indexed by: [l, spin, energy], however, it can be restricted to given spin and/or l by arguments.

_create_dos(key, id, spin=None, l=None)[source]
n_orbitals_for(type)[source]

Return the number of orbitals for the given type record

n_spins()[source]

Return the number of spins for each orbital