aiida_quantumespresso.calculations.functions.xspectra.get_xps_spectra
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CalcFunction to compute the spectrum from XpsWorkchain
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Module Contents#
Functions#
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Generate the XPS spectra for each element. |
- aiida_quantumespresso.calculations.functions.xspectra.get_xps_spectra.get_spectra_by_element(elements_list, equivalent_sites_data, voight_gamma, voight_sigma, **kwargs)[source]#
Generate the XPS spectra for each element.
Calculate the core level shift and binding energy for each element. Generate the final spectra using the Voigt profile.
- Parameters:
elements_list – a List object defining the list of elements to consider when producing spectrum.
equivalent_sites_data – an Dict object containing symmetry data.
voight_gamma – a Float node for the gamma parameter of the voigt profile.
voight_sigma – a Float node for the sigma parameter of the voigt profile.
structure – the StructureData object to be analysed
- Returns:
Dict objects for all generated spectra and associated binding energy and core level shift.