[Ifeffit] chi.dat (was: Uing more than one E0??)
Stefano Ciurli
stefano.ciurli at unibo.it
Fri May 28 16:30:20 CDT 2004
Matt,
>Feff6L does not calculate chi.dat because, as far as I can
>tell, chi.dat has no use. With Ifeffit, the sum over paths
>is "trivial" (in the physicists sense of "not impossible").
>With Artemis, it's actually easy.
yes, that is what I was forced to figure out myself by the absence of
any chi.dat file after the feff6 run, but unfortunately the other
problem with Artemis popped up...
> It's better to do this
>step with Ifeffit/Artemis because you can use any number of
>paths you want (as for a spline() standard), add paths from
>different runs of Feff, put in sigma2 terms, etc, and get the
>outputs in any format, not the strange format of chi.dat.
I agree fully. I also think that, for the background standard, I
could use only the first main path, right?
>Did you need it for something? If so, I'd rather link feff6l
>with libifeffit and use Ifeffit's sum of path to reduce code
>with repeated functionality.
well... mmm.. not sure I have the tools to follow you on these lines.
But will wait for Bruce to produce a fixed tarball (as promised in
one of his later messages) for Artemis and generate a .dat spectrum
with that.
Stefano
--
____________________________________________
Stefano Ciurli
Professor of Chemistry
Department of Agro-Environmental Science and Technology
University of Bologna
Viale Giuseppe Fanin, 40
I-40127 Bologna
Italy
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ma per seguir virtute e canoscenza"
Dante Alighieri - Inferno - Canto XXVI
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