default for s9 in dftd3 about simple-dftd3

[awvwgk]

You are right this is inconsistent. Most of the code base use s9=1.0 by default, while the parameters.toml uses s9=0.0, which creates the inconsistency in get_all_damping_params. Leaving the ATM on by default seems like the safer choice in my opinion.

[loriab]

Thanks. For now, locally, I'll update the s9=0.0 -> 1.0 at the parameter acrobatics step in qcengine, https://github.com/MolSSI/QCEngine/blob/master/qcengine/programs/empirical_dispersion_resources.py#L902 , so that reported parameters match used ones. ("classic" dftd3 can ignore s9.) Then perhaps later parameters.toml upstream can change for single-source-of-truth?