I am a new user of psi4.
I want to create a customized simple optimization cycle using the energy(), gradient(), and optking() routines. I am attaching a test.py file with water optimization as example (the steps are copied from the optimize() routine of psi4 obviously). Although I am able to optimize the water molecule, the condition at line 32 seems never satisfy and thus the while loop continues until the end (the function optking() returns number not logical value hence, the condition never satisfy).
So, my question is: is it possible to check the geometry optimization convergence this way?
Thank you in advance.
test.py (1.0 KB)