The two mixing classes AlphaMixer and DIIS share the same interface, but the former assumes right hand side solutions with the Fock matrix's diagonal set to zero, whereas the latter assumes the full Fock matrix. This has currently been solved by performing the selection
f = self.off_diag_f if self.mixer == AlphaMixer else self.f
prior to solving the right hand sides of the t- and l-amplitudes. We should be able to set up the same usage for both AlphaMixer and DIIS where both use the off-diagonal version of the Fock matrix or the full version.
The two mixing classes
AlphaMixerandDIISshare the same interface, but the former assumes right hand side solutions with the Fock matrix's diagonal set to zero, whereas the latter assumes the full Fock matrix. This has currently been solved by performing the selectionprior to solving the right hand sides of the
t- andl-amplitudes. We should be able to set up the same usage for bothAlphaMixerandDIISwhere both use the off-diagonal version of the Fock matrix or the full version.