how qdamp is considered when calc PDF

[ZhihengyuChen]

I used C60.py templates for cluster PDF calculation. How can I take qdamp into account when I do these simulations?

[PPguyz]

seems like nobody knows! I asked the same question in the forum, no body answered.

[pavoljuhas]

... How can I take qdamp into account when I do these simulations?

You can add qdamp=0.01 argument, ie, dpc(c60, qmin=1, qdamp=0.01)

cmi_exchange/cmi_scripts/calcpdfc60/c60.py

Line 13 in 2bf6ae1

r4, g4 = dpc(c60, qmin=1)

If you run this from IPython, help(dpc) or help(diffpy.srreal.pdfcalculator.DebyePDFCalculator) will show calculation parameters that can be adjusted for the simulation.