To whom it may concern,
I’m currently working on a project and I am trying to write a minimization script which varies the maximum number iterations.
I need to vary the max iterations based on the three minimization figures which are the “next-to-last” and “final” energies (or the last “etol”).
I’d like to ask if I can actually compute these values so that I can store them into variables for subsequent processing.
I’ve looked at the compute arguments listed in the main website, however I still wasn’t able to find a definite answer.