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More SOC on GPU

Meisam Tabriz requested to merge soc_gpu into main

Description

Move the operations for SOC to GPU to avoid unnecessary CPU-GPU data transfers.

  • adapt bra and ket kernels for complex values
  • add new kernel for complex mixing
  • adapt projector_bra_force_complex kernel to complex matrices
  • add profiling region for mixing part of code
  • use single exit point for X(hamiltonian_elec_base_nlocal_start) and X(hamiltonian_elec_base_nlocal_finish) subroutines
  • adapt SOC test (linking to scalapack, and AllowCPUonly option are not required anymore)

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

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