JXCOutputFile

class ase2sprkkr.output_files.definitions.jxc.JXCOutputFile(definition=None, container=None)

Class hierarchy

Constructor

__init__(definition=None, container=None)

Create the container and its members, according to the definition

plot_parameters = {'axis', 'exchange_radius', 'exclude_it', 'exclude_vc', 'font_size', 'iq', 'it', 'separate_plots'}

is_Jij()

is_Dij()

property iqs

property it_labels

iq_to_its(iq)

it_to_iqs(it)

property labels_to_it

label_to_it(label)

element_to_its(label)

Parameters:

label (str)

_it_selector_regex = re.compile('\\s*([A-Z][a-z]*(_(\\d+)))?\\s*')

create_selector(selector=None, iq=None, it=None, exclude_it=None, exclude_vc=True)

it_selector(selector=None, iq=None, it=None, exclude_it=None, exclude_vc=True)

iq_selector(selector=None, iq=None, it=None, exclude_it=None, exclude_vc=True)

filtered_data(selector=None, iq=None, it=None, exclude_it=None, exclude_vc=True, exchange_radius=4.0)

_spin_moments()

static _dij_components(component_axis)

plot(layout=2, figsize=None, latex=None, filename=None, show=None, dpi=300, label_spacing=0.3, selector=None, iq=None, it=None, exclude_it=None, exclude_vc=True, exchange_radius=4.0, font_size=10, axis='all', separate_plots=False, layout_kind='constrained', **kwargs)

Parameters:

• filename (str | None)

• show (bool | None)

write_uppasd_file(file_name=None, directory=None, selector=None, it=None, iq=None, exclude_it=None, exclude_vc=True, exchange_radius=None, coordinates=Coordinates.lattice)

Write Jij or Dij data to file in format suitable for UppAsd programm. If the filename is not given, the standard name for the given file type will be used.

Parameters:

coordinates (Coordinates)

classmethod from_atoms(atoms, data=None)