[Wien] Re: DOS Problems and tetra using intel ifc8.1 -r8 option

[Peter Blaha]

My suggestions:            Please don't use the -r8 switch. 
 
It is indended for programs written in single precision, which should run 
in double precision.
WIEN2k is written (mostly) in double precision, only in a few parts, where 
this is not necessary (like in TETRA) it is in real*4.

Nevertheless I made some changes in TETRA, and declare the REAL*4 arrays 
also in the subroutines as real*4, not just with "dimension".

> Following up on Gerhard Fechers observations, i have come to the conclusion
> (from debugging with idb, and comparing case.dos* outputs) that the
> following changes to SRC_tetra are both required and sufficient:
> 1)  in tetra.f and arbdos.f, drop the "*4" qualifier from the declarations
>     RNUMB,DENSTY,FERMDEN,EBS,FC,QTL;XQTL,EHELP,DENBR and SNUMB.
> 2)  add a new member function doreallocate_r8_d3() in reallocate.f (a simple
>     clone of doreallocate_r4_d3 from the same file with real*8 instead of *4)
> 
> Without these, tetra would segfault in ADOS() for high band numbers 
> (due to misallocation of the FC array) and/or print spurious *** or ??? 
> values (probably ifc's way of saying NaN).
> A context diff is appended for convenience.
> 
> Best regards,
> Martin
> -- 
> Dr. Martin Kroeker            martin at ruby.chemie.uni-freiburg.de
> c/o Prof.Dr. Roehr
> Institut fuer Anorganische und Analytische Chemie der Universitaet Freiburg
> 
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> 


                                      P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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