Psi4 output stops being updated

[AlexHeide]

On two instances optavc has continued to take steps but optking's output is not updated. It looks like optking isn't called at all. Findif is called for each of these steps and generates new displacements. The reference geometry from findif is not changing for these steps, indicating no real steps have taken place. The cartesian, focal point gradient being printed in nohup.out is changing for these steps (~1e-7 differences). Initial print debugging indicates nothing psi4/optking interface is still being used. I have not seen this effect single gradient optimizations. Deleting everything except for main.py and the templates did not fix (No idea why). Only the first step was added to output.dat in that case.

Will continue investigating tomorrow.

[AlexHeide]

No conclusions yet