pymatgen.analysis.xas.spectrum module

class XANES(x, y, structure, absorption_specie, edge)[source]

Bases: pymatgen.core.spectrum.Spectrum

Basic XANES object.

  • x – A sequence of x-ray energies in eV

  • y – A sequence of mu(E)

  • structure (Structure) – Structure associated with the XANES.

  • absorption_specie (Specie) – Specie associated with the XANES.

  • edge (str) –

Args: x (ndarray): A ndarray of N values. y (ndarray): A ndarray of N x k values. The first dimension must be

the same as that of x. Each of the k values are interpreted as

*args: All subclasses should provide args other than x and y

when calling super, e.g., super().__init__( x, y, arg1, arg2, kwarg1=val1, ..). This guarantees the +, -, *, etc. operators work properly.

**kwargs: Same as that for *args.

XLABEL = 'Energy'
YLABEL = 'Intensity'