[x] Changes the dispersion coefficient resources for D3 variants so that there's a 2b set (e.g., d3bj2b) that is pure 2-body and doesn't accept s9 (effectively fixed at 0.0) and a atm set (e.g., d3zeroatm) that does accept s9 (by default 1.0 but user-variable).
[x] Previous aliases are mapped to 2b, so classic dftd3 doesn't change. s-dftd3 tests remain unchanged but if keyword apply_qcengine_aliases is True (psi4 does this), the level hints are interpreted into standard s-dftd3 input.
[x] @awvwgk, this is my attempt at transitioning from dftd3 -> s-dftd3 while (1) not breaking Psi4's d3 behavior, (2) not locking Psi4's d3 into s9=0.0, (3) not requiring full parameter spec just to tweak s9, and (4) not overwriting your reasonable and released defaults and behavior for the s-dftd3 interface. It's not as clean as I would like, but I think it's workable. Any comments, concerns, or questions?
[x] fixes classic dftd3 harness pairwise analysis array to be scaled like s-dftd3. see changelog for details.
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1 year ago
Description
2bset (e.g.,d3bj2b) that is pure 2-body and doesn't accepts9(effectively fixed at 0.0) and aatmset (e.g.,d3zeroatm) that does accepts9(by default 1.0 but user-variable).2b, so classic dftd3 doesn't change. s-dftd3 tests remain unchanged but if keywordapply_qcengine_aliasesis True (psi4 does this), the level hints are interpreted into standard s-dftd3 input.Changelog description
Status