Energies of the scf cycles


#1

Hi,

Is it possible to get the energy of each scf cycle out as e.g. a numpy array?

Thanks in advance for the help.

Regards,

Esteban


#2

I don’t think so. We save the iteration energy as a Psi variable after every iteration, but control never returns to the user before the next iteration happens, and that Psi variable gets overwritten…

We may be able to add this feature, but don’t hold me to that.


#3

At one point there were pre- and post-iteration hooks where you could run your own functions. For continuous mode, that’s something that could be brought back. IIRC, CCQC used them to plot orbitals over the course of SCF convergence.