aiida_quantumespresso.calculations.functions.xspectra.get_powder_spectrum
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CalcFunction to compute the powder spectrum of a set of XANES spectra from XspectraCalculation
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Module Contents#
Functions#
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Combine the given spectra into a single "Powder" spectrum, representing the XAS of a powder sample. |
- aiida_quantumespresso.calculations.functions.xspectra.get_powder_spectrum.get_powder_spectrum(**kwargs)[source]#
Combine the given spectra into a single “Powder” spectrum, representing the XAS of a powder sample.
The function expects between 1 and 3 XyData nodes from
XspectraCalculation
whose polarisation vectors are the basis vectors of the original crystal structure (100, 010, 001).