I implemented some additions to the code that I think could be useful.
I added the option to construct the Hamiltonian using the natural orbitals obtained from an unrestricted Hartree-Fock calculation. In this implementation I replace the canonical orbitals by the natural orbitals if this option is requested. I have also included the option to use a HOMO-LUMO mixed guess for the UHF as written in the PYSCF example 56 (https://github.com/pyscf/pyscf.github.io/blob/master/examples/scf/56-h2_symm_breaking.py).
Feel free to do the modifications to the code that you consider.
Dear developers,
I implemented some additions to the code that I think could be useful. I added the option to construct the Hamiltonian using the natural orbitals obtained from an unrestricted Hartree-Fock calculation. In this implementation I replace the canonical orbitals by the natural orbitals if this option is requested. I have also included the option to use a HOMO-LUMO mixed guess for the UHF as written in the PYSCF example 56 (https://github.com/pyscf/pyscf.github.io/blob/master/examples/scf/56-h2_symm_breaking.py).
Feel free to do the modifications to the code that you consider.