The conversion methods (e.g., to_uhf, to_uks, to_rks, etc.) in gpu4pyscf.scf.hf.RHF and related classes are currently marked as NotImplemented.
In gpu4pyscf/scf/hf.py, these methods are set to:
to_rhf = NotImplemented
to_uhf = NotImplemented
to_ghf = NotImplemented
to_rks = NotImplemented
to_uks = NotImplemented
# ... and so on
A simple wrapper leveraging the existing to_cpu() and to_gpu() methods could bridge this gap:
def to_uhf(self):
return self.to_cpu().to_uhf().to_gpu()
The conversion methods (e.g.,
to_uhf,to_uks,to_rks, etc.) in gpu4pyscf.scf.hf.RHF and related classes are currently marked asNotImplemented.In
gpu4pyscf/scf/hf.py, these methods are set to:A simple wrapper leveraging the existing to_cpu() and to_gpu() methods could bridge this gap: