[Ifeffit] larch xray plugin - incorrect chantler data at edges
Dr. Johannes Zellner
johannes at zellner.org
Wed Oct 14 01:11:05 CDT 2015
Hi,
the larch xraydb plugin doesn't provide correct numbers for chantler f1
data around edges.
Apparently this is due to incorrect interpolation in xray/xraydb.py in
line 274.
Below is a plot of "delta" from xraydb_plugin.xray_delta_beta() for
Silicon which is terrribly wrong.
The more correct "delta" as from chantler is shown in the following
plot:
--> I'd recommend to replace (line 274 in plugin xray/xraydb.py):
out = UnivariateSpline(te, ty, s=smoothing)(energy)
by a simple linear interpolation
out = np.interp(energy, te, ty)
The latter yields linear segments between chantler's data, but this is
still better than the totally unphysical spline interpolation.
Best regards,
--
Johannes
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