aiida_quantumespresso.calculations.functions.xspectra.get_powder_spectrum

CalcFunction to compute the powder spectrum of a set of XANES spectra from XspectraCalculation.

Module Contents

Functions

get_powder_spectrum(**kwargs)

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)

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).