GitLab

* The implicit assumption that the gamma point is the first k point was eliminated.
* The opening of the kpts file to determine the number of k points in the full BZ
  was eliminated (It is not yet tested if the new approach always works).
* Some variables have been removed, some have been renamed.
* Some debugging code has been removed.
* An error message was improved.

a) fixed CuDOSXML test
b) made compile with PGI
c) change testscript to work without "do"

This is done to make Daniel happy.

Someone moved the allocation of qvac and qvlay from cdngen to cdnval.
This made problems for noco film calculations. In this case it is
important that these arrays are allocated and set to zero outside the
spin loop directly around cdnval.

The problem that actually occured was a wrong writing of the enpara
file. because pvac and svac were 0 in cdnval, mix_enpara.

Please note: There are more arrays that were moved from cdngen to
cdnval. Maybe it should be checked at some point whether there is
another, similar problem due to this.

There was an error in a call to fft2d.

Some setups require the search for a common position factor for the
first two atom coordinates, otherwise symmetry may not be fulfilled
For certain atom groups. I fixed this for the old inp file by
adapting old code (probably from Christoph) to the new fleur.

However, I suggest using the inp.xml input file. Here the position
factor scheme is more flexible as an own factor is determined for each
coordinate.

The option -parallel has unwanted side effects on some systems as it
enables optimizations that produce wrong results on such systems.

This is done to enforce linking to the thread safe version of MPI.

It was REAL and using REALs as array indices is a nonstandard extension
of Foertran.