geomopt + mpi4pyscf

[RyanD-1qbit]

Hello,

I am attempting to use the mpi4pyscf RHF method for the pyscf geometric optimization. However, mpi4pyscf.RHF inherits from pyscf.scf, where nuc_grad_method is defined simply with a pass statement.

Running geomopt.optimize() with mpi4pyscf.RHF then raises an error, since nuc_grad_method is NoneType.

On the other hand, the pyscf.RHF method has a meaningful nuc_grad_method (from grad.rhf.Gradient).

I've circumvented this by explicitly defining

mpi4pyscf.RHF.nuc_grad_method = pyscf.grad.rhf.Gradient(mpi4pyscf.RHF)

However I am unsure if this is a suitable workaround. Please advise