Separate `get_scf_alg` into `get_uhf_alg` and `get_rhf_alg`
gustavojra opened this issue · 0 comments
gustavojra commented
If you try
julia> @energy uhf
You get an error if the reference is not set. Since we explicitly asking for UHF I think checking the reference keyword is not necessary. For RHF
however, we need to check if the number of electrons is even!
I think the following should be done with the macro @energy
uhf
maps to UHF no matter what
rhf
maps to RHF but checks the number of electrons (done inside the RHF code already)
scf
looks up the keyword reference
and maps to uhf
or rhf