The iterative SOUHF code consistently confuses alpha and beta orbitals and doesn't match the non-iterative SOUHF code for individual iterations. For an example, see here. nalpha and nbeta should be switched. This is a possible cause of some convergence issues I see with the non-iterative SOUHF code.
I recommend that nobody treat the SO-SCF reference implementations are correct for the time being. I'm going to run correctness checks on all of them.
The iterative SOUHF code consistently confuses alpha and beta orbitals and doesn't match the non-iterative SOUHF code for individual iterations. For an example, see here.
nalphaandnbetashould be switched. This is a possible cause of some convergence issues I see with the non-iterative SOUHF code.I recommend that nobody treat the SO-SCF reference implementations are correct for the time being. I'm going to run correctness checks on all of them.