Re: g77 compiler problem with sigem and sigrem on feff8

["John J. Rehr" <jjr@leonardo.phys.washington.edu>]

Dear Feffusers,

   Jean Guillaume has discovered a problem with the equation of
motion Debye-Waller code in FEFF8 that shows up with certain
versions of the g77 compiler but not other compilers (e.g.,
Compaq Visual Fortran, the SGI f77, pgf77, intel ifc) as far
as we know. The code stops with an error msg:

 Error opening file, s2_em.dat in module sigem
 Fatal error
CHOPEN
STOP   statement executed

 This does not appear to be a bug in the code itself.
A quick fix is to change the logical unit specifiers in the code,
i.e. to replace with smaller unit specifiers on the following lines:

         iem = 111
         iem = 111
         irm1 =113
         irm1 =111
         irm2 = 112
         irm2 = 112
         icum = 113
with

         iem = 31
         iem = 31
         irm1 = 41
         irm1 = 41
         irm2 = 42
         irm2 = 42
         icum = 43

Other parts of the code are unaffected. This patch does not affect
other parts of FEFF8.  Please let us know, however, if you still 
encounter problems.

  Cheers,
  John


On Tue, 5 Aug 2003, Jean Guillaume Eon wrote:

> Dear Prof. Rehr,
> 
> I am working on a material that would require increasing the number of
> distinct potentials in the FEFF8.20 code for calculation of sigma2
> values by the EM module. I have already changed both values 'nphx' in
> the body of the code and 'nphx1' in the EM module, and recompiled it. It
> does not work, however, giving error in opening the 's2_em.dat' file in
> the 'sigem' module.
> I would be grateful if you could tell me what I am doing wrong!
> Sincerely yours,
> 
> Jean Guillaume Eon
> Institute of Chemistry
> UFRJ
> Rio de Janeiro
>