GitLab

Changed layout of types, added first implementation of forcetheorem-type for MAE (test still missing)

DMI calculations.

...not fully tested yet.

...in optional/pldngen.f90 this has to be strongly polished.

+bug fix in that part of the code: The wrong atom type index was used at some places

...for non-spinpolarized systems.

The problem was a "double free or corruption" error. It was related to the
ylm array in eigen/hsmt_ab.f90 being allocated on the heap and not
being a stack array. It seems to be a requirement that OpenMP private
variables are stack variables. At least putting ylm on the stack
seems to have fixed the problem.

The problem was that the 2nd dimension of vCoul%pw was set to 2 by the assignment
modified in this commit. This lead to an MPI broadcasting problem as it was only
done for rank 0. At some point one should check whether we actually need more
than the 2 spin dimensions for this potential contribution.

It turns out that the different BLACS descriptors for the matrices have different
context handles. This is not allowed in the pdsygvx call. I now explicitly set
the context handles to the same value.

...Unfortunately this also brings back the never ending execution of some of
the ctest test cases. There has to be another bug.