[Wien] Patch to fix ROTDEF error in lapw0 for Fd3m et al.

[Laurence Marks]

For certain the symmetrization should NOT be removed from the mixer. I will
tweak it. I am afraid that I disagree with Peter about removing it
elsewhere, as it will lead to errors of about 1D-7 for irrational rotation
matrices. While this may not seem large, it is equivalent to using single
precision (not double).

---
Prof Laurence Marks
"Research is to see what everyone else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu

On Tue, Jan 26, 2021, 07:43 Martin Kroeker <
martin at ruby.chemie.uni-freiburg.de> wrote:

> Thank you very much for the confirmation. I did see that the additional
> symmetrization attempts appear to play an important role, but assumed
> they were added for a reason (and I certainly did not want to bring back
> any old problems that may have been successfully worked around by it).
>
> So far I have not had time to check much beyond the SCF cycle - lapw0,
> lapw1, lapw2 and possibly mixer are affected. With the mixer, the
> actual issue may have been only a side effect from combining your
> Intel-compiled binaries with my gfortran. (As a side note, it appears
> that the line in the "x_lapw" script that adds a non-conformant declaration
> for UNIT 15 to lapw2.def - a problem noted in june 2019 for version
> 19.1, is still present in the current distribution. Cf
>
> https://urldefense.com/v3/__https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18771.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!F4tUonmkB9GDF934QjELPEk8X7KMT0KqQay4J1pPyXFrqpHiYjsI6xCy0n9I-MvKGpsLhA$
>
> I can provide patches for the rotdef.f in lapw1/lapw2/mixer - which each
> have a slightly different version of it due to added variables - if
> desired.
> At a glance, the copies used in telnes, aim and arrows could be affected
> as well.
> --
> Dr. Martin Kroeker            martin at ruby.chemie.uni-freiburg.de
> c/o Prof.Dr. Caroline Roehr
> Institut fuer Anorganische und Analytische Chemie der Universitaet Freiburg
>
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