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Adds the support of DFT+U with spinors on GPUs

Nicolas Tancogne-Dejean requested to merge dft_u_spinors_gpu into main

Description

Adds the support of DFT+U with spinors on GPUs. Test on the ground state of NiO with the Chebyshev filtering shows a speedup of roughly a factor of 7.

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Adds the support of DFT+U with spinors on GPUs

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.

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