Auxiliary basis set coefficients

Matt McGrath obfis... at gmail.com
Tue Mar 15 16:06:54 CET 2011


Hello everyone.  I have some experimental collaborators who are
interested in X-ray diffraction spectra of molecules.  I know that
coherent X-ray diffraction spectra are already in CP2K, but they are
interested in incoherent spectra.  They said that as long as they have
the coefficients of the plane wave expansion, their analysis codes can
compute it.

The problem is, I can't find any print options in the input manual to
print these coefficients to a file.  I can attempt to hack my local
version to print them out, but it surprised me that this wasn't an
input option, so I want to double-check before I re-invent the wheel.
Thanks!

                               Cheers, Matt


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