[Ifeffit] chi.dat (was: Uing more than one E0??)

[Bruce Ravel]

On Friday 28 May 2004 12:12 pm, Matt Newville wrote:
MN> Feff6L does not calculate chi.dat because, as far as I can
MN> tell, chi.dat has no use.  With Ifeffit, the sum over paths
MN> is "trivial" (in the physicists sense of "not impossible").
MN> With Artemis, it's actually easy.  It's better to do this
MN> step with Ifeffit/Artemis because you can use any number of
MN> paths you want (as for a spline() standard), add paths from
MN> different runs of Feff, put in sigma2 terms, etc, and get the
MN> outputs in any format, not the strange format of chi.dat.
MN>
MN> Did you need it for something?  If so, I'd rather link feff6l
MN> with libifeffit and use Ifeffit's sum of path to reduce code
MN> with repeated functionality.

That's sensible.

My immediate concern was that Stefano had read the feff document and
figured that chi.dat would be written because it said so in the doc.

It did occur to me to advise him to use Artemis to sum up the paths
but I got curious about the thing in feff.

I too would also advise people to use Artemis for this purpose, as
Matt explains.

Now I just need to figure out the solution to the Mac-only bug that
Stefano first pointed.  Man!  That Stefano is a trouble-maker! ;-)

B


-- 
 Bruce Ravel  ----------------------------------- ravel at phys.washington.edu
 Code 6134, Building 3, Room 405
 Naval Research Laboratory                          phone: (1) 202 767 2268
 Washington DC 20375, USA                             fax: (1) 202 767 4642

 NRL Synchrotron Radiation Consortium (NRL-SRC)
 Beamlines X11a, X11b, X23b
 National Synchrotron Light Source
 Brookhaven National Laboratory, Upton, NY 11973

 My homepage:    http://feff.phys.washington.edu/~ravel 
 EXAFS software: http://feff.phys.washington.edu/~ravel/software/exafs/