Prepare for SOC on GPU
Description
This MR prepare the spin-orbit coupling calculations to run on the GPUs and also provides a testing infrastructure to help the future development. As the calculations are not done completely on GPU yet, users need to explicitly set AllowCPUonly = yes
in their input.
Due to Issue #547 (closed), the calculations must run with SubspaceDiagonalization = scalapack
and the code must be linked to ELPA. The added test file reflects all these limitations.
Checklist
-
I have checked that my code follows the Octopus coding standards -
I have added tests for all the new features added in this request.
Edited by Meisam Tabriz