Hartree-Fock calculation

Create the EZFIO directory with the geometry, basis and pseudopotential parameters:

qp create_ezfio --pseudo=PSEUDO --basis=BASIS h2o.xyz --output=h2o_hf

Run the Hartree-Fock calculation

qp run scf | tee h2o_hf.out

Export the wave function into TREXIO format

qp set trexio trexio_file h2o_hf.trexio
qp run export_trexio