GitLab

...still buggy and very incomplete.

The new test does not pass yet but it might already work.

...as suggested by Bernd + Stefan

...also in this commit: Some minor cleanup

-removing of variable icorr, use of member-functions instead
-removal of icorrkeys module
-removal of hybridmix module
-cleanup at several places

This is done mainly by adding CPP_NEVER ifdefs to the MPI branches in
the hybrid code path.

Changes to mapping of k-points for transformation. Still not running as mapatom is not called before gen_bz.

The problem was that some arrays had predefined sizes that were
not adapted to the actual problem. I changed this for some arrays
now but there are still some other arrays that may become a problem
at some point, too.

Note: The temporary usage of the optional mpi argument in stepf still has to be removed.

This is one more step towards using the parallelized calculation of the
stepfunction in the inp.xml code path.

This is the first step to enable the parallelization for parts of this code
as it is provided by Uliana.

Now fleur.F90 calls a subroutine that does most of the hybrid stuff.
In eigen.F90 only the non-local potential is added to the Hamiltonian

This is not yet tested.

Introduced module types_rcmat with a general type for real/complex matrices
Introduced general IO for these matrices

valgrind reports that some uninitialized bytes are in a buffer to be written out to cdn.hdf.
The bytes surely are in that part of the buffer that does not contain relevant data. To me
The reported line for the error source is the close operation for the file. Therefore
it is not clear whether this originates from fleur or from HDF5. I can only identify that
this appeared while writing out the stars. Therefore I initialized every associated array
that did not seem to be initialized before setting the relevant elements to certain values.

I had to start valgrind with --num-callers=25 to see at least the fleur context for the
reported missing initializations.

This should not really be relevant. But I do everything my master valgrind tells me.

These initializations are relevant for the old inp file if no enpara file is used.

This commit is the first of probably several similar commits that adds
missing initializations found by valgrind.

Special thanks for this commit go to Aristid Breitkreuz and Christoph Dittmann
who pushed me to trying out valgrind.