RATOutputFile

class ase2sprkkr.output_files.definitions.rat.RATOutputFile(definition=None, container=None)

Class hierarchy

Constructor

__init__(definition=None, container=None)

Create the container and its members, according to the definition

extension = 'rat'

plot_parameters = {}

Output file for XAS (X-ray Absorption Spectroscopy) and related spectra (XMCD, spin and orbital sum-rule integrands).

energies(group=0)

Energies in Ev relative to E-Fermi.

property absorbing_element

Chemical symbol of the element whose core spectrum is plotted.

property system_formula

Build the system formula from the atom types and their multiplicities.

property spectrum_subject

property xray_edge

Spectroscopic label of the absorbing core edge, for example L₂,₃.

order()

Order of the energie dataset.

validate_data()

property core_states_index

Return indexes of core_states in CORE_STATES table, some of them can have two lines

property core_state_types

classify the core states according to the KAP property

core_states_energies(no_core_splitting=False)

lorentz_width(source='campbell-papp')

Return tuple of Lorentz widths (for the two possible KAP types). The source argument is forwarded to the core_hole_width lookup.

broadener(energies, gauss_width, lorentz_width, n_valence=None, wlortab=None)

property data

plot(layout=(None, 2), figsize=None, latex=None, filename=None, show=None, dpi=800, separate_plots=False, interpolate_to_fermi=True, interpolation_threshold=0.0001, zero_below=True, zero_below_num=50, zero_below_energy=25, no_core_splitting=False, merge_all=None, updown_layout=True, gauss_width=0.1, lorentz_width=None, n_valence=None, core_hole_width='campbell-papp', mld=False, layout_kind='constrained', **kwargs)

Parameters:

• filename (str | None)

• show (bool | None)

generate_data(interpolate_to_fermi=True, interpolation_threshold=0.0001, zero_below=True, zero_below_num=50, zero_below_energy=25, no_core_splitting=False, merge_all=None, gauss_width=0.0, lorentz_width=None, n_valence=None, core_hole_width='campbell-papp', mld=False)

compute_data(interpolate_to_fermi=True, interpolation_threshold=0.0001, zero_below=True, zero_below_num=50, zero_below_energy=25, no_core_splitting=False, merge_all=None, gauss_width=0.0, lorentz_width=None, n_valence=None, core_hole_width='campbell-papp', mld=False)

core energies