extracting the extrapolated energy

[mkrompiec]

The current parser extracts the first value of the energy, rather than the extrapolated one (if extrapolation is performed). To get the extrapolated energy, extrapolate.py must be run after SHCI and the parser would have to be modified, e.g.:

def read_energy(shciobj, state_id=None):
    result = get_result(shciobj)

    if state_id is None:
        state_id = '%.2e' % (min(shciobj.config['eps_vars']))

    if 'energy_total' in result:
        if 'extrapolated' in result['energy_total']:
            e= result['energy_total']['extrapolated']['value']
        else:
            e = list(list(result["energy_total"].values())[0].values())[0]["value"]
    else:
        e = result['energy_var'][state_id]
    return e

[mkrompiec]

Alternatively, extrapolation could be moved from extrapolate.py into the SHCISCF class