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

Before Change

    qcvars = PreservingDict()

    // Total energy from dscf or ridft
    total_energy_re = re.compile("total energy\s+=\s+([\d\-\.]+)")
    mobj = total_energy_re.search(stdout)
    total_energy = Decimal(mobj[1])

    // Check for DFT, default to HF

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