pymatgen.analysis.diffraction.neutron module¶

class
NDCalculator
(wavelength=1.54184, symprec=0, debye_waller_factors=None)[source]¶ Bases:
pymatgen.analysis.diffraction.core.AbstractDiffractionPatternCalculator
Computes the powder neutron diffraction pattern of a crystal structure. This code is a slight modification of XRDCalculator in pymatgen.analysis.diffraction.xrd. See it for details of the algorithm. Main changes by using neutron instead of Xray are as follows: 1. Atomic scattering length is a constant. 2. Polarization correction term of Lorentz factor is unnecessary.
Reference: Marc De Graef and Michael E. McHenry, Structure of Materials 2nd ed, Chapter13, Cambridge University Press 2003.
Initializes the ND calculator with a given radiation.
Parameters:  wavelength (float) – The wavelength of neutron in angstroms. Defaults to 1.54, corresponds to Cu K_alpha xray radiation.
 symprec (float) – Symmetry precision for structure refinement. If set to 0, no refinement is done. Otherwise, refinement is performed using spglib with provided precision.
 ({element symbol (debye_waller_factors) – float}): Allows the specification of DebyeWaller factors. Note that these factors are temperature dependent.

get_pattern
(structure, scaled=True, two_theta_range=(0, 90))[source]¶ Calculates the powder neutron diffraction pattern for a structure.
Parameters:  structure (Structure) – Input structure
 scaled (bool) – Whether to return scaled intensities. The maximum peak is set to a value of 100. Defaults to True. Use False if you need the absolute values to combine ND plots.
 two_theta_range ([float of length 2]) – Tuple for range of two_thetas to calculate in degrees. Defaults to (0, 90). Set to None if you want all diffracted beams within the limiting sphere of radius 2 / wavelength.
Returns: (NDPattern)