Hi Matthew, On 08/07/2013 03:35 PM, Matthew Marcus wrote:
2. The later FEFFs use a different structure, in which the modules are separate programs. Can this be integrated into Artemis?
I don't see that as a problem. Demeter already does a lot of crazy things, including playing around with the CONTROL values and replacing Feff's pathfinder with one that I wrote.
Going back to point 1, any "FEFF9L" would need to be a wrapper which executes the modules in correct sequence.
I doubt that Feff9L would be a drop-in replacement in Artemis, but if Feff9L were a defined thing, then I (and other software authors -- yourself, for example) would have a defined target to work against.
5. Is there some documentation showimg how FEFF(>6) is better than FEFF6L for EXAFS alone? Under what conditions should we be dissatisfied with FEFF6L?
Umm ... well ... perhaps when fovrg fails its hard test? :)
I know that FEFF9 has all kinds of nice things that it does, but many of these are irrelevant for Artemis use.
This is a recurring topic on this list and a most excellent question. As I have written before, there is some anecdotal evidence that self consistent muffin tins are an improvement in terms of the values of E0 needed for a good fit. But I am not aware of a rigorous investigation that has been published in any form (journal article on down to wiki page). I think that simply having a version of FeffN (with N>6) in a form that I can properly target in Demeter would be a real boon in that it would be a lot easier to automate such tests. B -- Bruce Ravel ------------------------------------ bravel@bnl.gov National Institute of Standards and Technology Synchrotron Science Group at NSLS --- Beamlines U7A, X24A, X23A2 Building 535A Upton NY, 11973 Homepage: http://xafs.org/BruceRavel Software: https://github.com/bruceravel