Hartree-Fock calculation¶

Create the EZFIO directory using the h2o.xyz geometry, BASIS, and PSEUDO files created in previous steps:

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 results to a TREXIO file (h2o_hf.trexio). This single file will contain all necessary information (geometry, basis set, orbitals, determinants, pseudopotentials) for the QMC calculation.

qp set trexio trexio_file h2o_hf.trexio
qp run export_trexio