Capturing energy components as return structure in SAPT calculations in Python

[bfain]

Hello all - complete newbie here. I am loving being able to call psi4 from python. I cannot locate documentation for the return value of the calls. The examples, obviously, return energy. I would like to capture the SAPT components without having to parse output files.

Thank you.

[jmisiewicz]

To access them in a Python script, use the get_variable function with the name of the psi variable you want. You can see the psi variables available to a module by clicking on the “Psi variables” link at the top of a module’s description in the documentation.

[bfain]

Thank you, fantastic.

b.

[loriab]

Also,

• return values synopsis
• psi4.core.get_variables plural will return a full dictionary of variables.
• there’s a whole lot for SAPT (that fn is called internally– don’t try calling it directly)

[bfain]

Ditto, this all works and it’s great. Thank you.