Initialising on a triplet state

[verab98]

Trajectories can currently not be initialised from a triplet state. If InitState is set to a triplet state, the simulation starts by setting up only a single trajectory, instead of the three triplet trajectories. The output files (Amp.i , Coup.i) are also created for only one trajectory.
So for now, there should be an error message until the setup is implemented correctly.

[danielhollas]

Thanks Vera! Starting with a PR that stops the simulation early is good idea!

[bcurchod]

Thanks a lot Vera! May I jusk ask you a brief clarification(just to be sure I understand the problem)? The issue is that if you start from a triplet state, OpenFMS will create a TBF (one trajectory, one complex amplitude) and not a contracted TBF (one trajectory, three complex amplitudes for each triplet sublevel), is that correct?

[verab98]

Thanks a lot Vera! May I jusk ask you a brief clarification(just to be sure I understand the problem)? The issue is that if you start from a triplet state, OpenFMS will create a TBF (one trajectory, one complex amplitude) and not a contracted TBF (one trajectory, three complex amplitudes for each triplet sublevel), is that correct?

Yes, that's exactly what happens. I tested it with the model potential, and with TF in terachem, and in both cases only one trajectory was initiated instead of a contracted TBF.

[bcurchod]

Ok, thanks a lot for the precision! It indeed raises interesting questions (e.g., how to initialize properly the amplitudes for the sublevel of a given triplet state).