aiida_quantumespresso.calculations.functions.xspectra.get_spectra_by_element

Calcfunction to compile a complete spectrum for each element from multiple powder sample spectra.

Module Contents

Functions

get_spectra_by_element(elements_list, ...)

Generate a final spectrum for each element from a dictionary of powder spectra inputs.

aiida_quantumespresso.calculations.functions.xspectra.get_spectra_by_element.get_spectra_by_element(elements_list, equivalent_sites_data, **kwargs)

Generate a final spectrum for each element from a dictionary of powder spectra inputs.

Powder spectra to be processed must be passed in using kwargs, in which the keys must correspond to the keys of equivalent_sites_data.

Parameters:

• elements_list – a List object defining the elements to compile spectra for.

• equivalent_sites_data – a Dict object, defining the symmetry properties of the sites associated with each powder spectrum in kwargs. Must be in the format used in the equivalent_sites_data dictionary of get_xspectra_structures.outputs.output_parameters