[Ifeffit] [EXTERNAL] Ifeffit Digest, Vol 119, Issue 15
Matt Newville
newville at cars.uchicago.edu
Wed Jan 9 14:19:23 CST 2013
Todd, Bruce,
On Wed, Jan 9, 2013 at 2:05 PM, Bruce Ravel <bravel at bnl.gov> wrote:
> On Wednesday, January 09, 2013 07:43:34 PM Monson, Todd wrote:
>> When making my own feff input file, how should the data be delimited. When
>> looking at existing feff input files I see a mixture of different spaces
>> and tabs and am unsure how I should separate coordinates, ipots, tags, etc.
>
> Todd,
>
> Whitespace barely matters. I'd recommend using spaces rather than
> tabs (but, in truth, I don't recall off the top of my head how Feff
> deals with tabs). Put Feff keywords in uppercase. Make sure the file
> ends in a new line. Other wise order of keywords doesn't matter.
For Feff6L (the one that comes with ifeffit), tabs (and most other
non-printable ASCII characters other than newline and carriage-return)
are replaced by spaces before parsing, so tabs and spaces can be mixed
without trouble. I can't say how Feff8 or Feff9 handles tabs.
Keywords do need to be in upper case. You know, to make it look more
Fortran-y and like we're doing REAL WORK HERE.
Cheers,
--Matt
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