GitLab

Now "thres_pd" can be set and used in single-precision calculations.

This is to make the check_pd feature more usable in electronic structure
theory software.

Use `#!/usr/bin/env python3`

See merge request !39

"#!/usr/bin/python3" only works if python3 is found in "/usr/bin".

Fix for building ELPA with PAPI

See merge request !37

Loh/python3

See merge request !36

Only minimal changes done so far (mostly print() stuff)

The associaten with Cuda memory as Fortran arrays was sometimes
done wrongly , since not the number of array elements but instead
the number of array elements times the sizeof(datatype) was used.
This was a mix-up between the C allocation and the Fortran reshape.

This could lead to memory corruption

Fix a bug in elpa_multiply_a_b

See merge request !35

Remove some debug prints

See merge request !34

In elpa_multiply_a_b I wanted to call mpi_comm_rank but accidentally
called mpi_comm_size. This only affects the GPU initialization where
GPUs are assigned to CPU cores based on their MPI ranks.

Matrix redistribute

See merge request !31

Fixes

See merge request !30

The old code crashes when calling an MPI_Allreduce. The reason is that
part of the input array (t_tmp in this case) is not initialized.