Re: negative argument in ALOG bug in FEFF825 on CRAY PVP machines

[Matt Newville <newville@cars.uchicago.edu>]

Hi John,

I've made several minor improvements in the PAD library, mostly
to fix less-than-ideal precision and to better deal with 'line
ending' problems in PAD files.  There are also routines for
writing single precision arrays: wrpadr and wrpadc.

I can't for the life of me understand how a sign error could be
showing up, but before putting the new PAD library into Feff,
there's a test suite at:
  ~newville/TestPAD/padtest.f

Try compiling (simple 'f77 -o padtest padtest.f' ought to work,
or whatever you use for this machine) and running this, and
mail me back the resulting file pad_test.dat. If there's
anything except imperfect precision, it should show up.

Thanks,

--Matt

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