8561e951aa162ef48ef73ba78f675cfe88f0c180,qcengine/programs/turbomole/harvester.py,,harvest,#Any#Any#,7

Before Change

    // Check for DFT, default to HF
    energy_key = "HF TOTAL ENERGY"
    dft_mobj = re.search("density functional", stdout)
    if dft_mobj:
        energy_key = "DFT TOTAL ENERGY"
    qcvars[energy_key] = total_energy

    // Take into account energies from ricc2 runs. They will be different
    // from the HF energy.

After Change

    ref_energy_dict = parse_reference_energy(stdout)
    qcvars.update(ref_energy_dict)

    if "R I C C 2" in stdout:
        ricc2_dict = parse_ricc2(stdout)
        qcvars.update(ricc2_dict)

    gradient = None
    hessian = None
    return qcvars, gradient, hessian

Instances