Pyscf converter to QP2

[NastaMauger]

Hello,

Is there a way to use a PySCF CASSCF output (in either FCIDUMP or HDF5 format) to run my wavefunction with QP2? So far, qp_convert_output_to_ezfio only works with GAMESS and Gaussian, but I'd like to use some features of PySCF.

Thank you!

[scemama]

Hello,
you can export the geometry, AO basis and MOs from PySCF into TREXIO format using trexio-tools: https://github.com/TREX-CoE/trexio_tools
I am not sure if storing the CI coefficients in the TREXIO file is already implemented.

Then, you can import the TREXIO file as an EZFIO using qp_import_trexio.py.

If you run a fci calculation after defining the same active space as you defined in PySCF with qp set_mo_class, you should obtain the same wave function.

If you are missing some elements in the TREXIO converter (like the CI coefficients for example), you can implement them and send a pull request on the trexio-tools repository. We are welcoming contributions! :-)