CASCI/CASSCF for TREXIO

[NastaMauger]

Hello,

Regarding this PR #60, I realized that it is currently not possible to export objects like CASCI/CASSCF object to TREXIO. It would also be helpful to have the ability to register these objects in TREXIO. I'd be interested in contributing, but I was unable to extract the necessary information from get_h1eff()[0] (see this thread: TREX-CoE/trexio_tools Issue #46).

Best

[sunqm]

The second object returned by casci.get_h1eff() is the energy contribution from the core determinant. I didn't see that in your issue post. Is that part missed?

[NastaMauger]

Thank your for your reply @sunqm

Your answer confuses me because I couldn't find anything about registering get_h1eff()[1] in the TREXIO documentation.

Also, can the write_eri function be used to write h2_eff, or would modifications be needed due to the effective space? I noticed that this function is registered in the MO field of TREXIO, whereas get_h2cas seems to be in the AO field, isn't it?

[MatthewRHermes]

get_h2eff and get_h2cas are exactly the same thing nowadays.