Add optional D3(BJ) dispersion to the DFTB+ engine - #89
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Add an opt-in Grimme D3 dispersion correction (Becke-Johnson damping) for the DFTB+ Hamiltonian, using the 3ob-recommended parameters from the DFTB+ manual (a1=0.5719, a2=3.6017, s6=1.0, s8=0.5883). Default is no dispersion so existing results are unchanged. - _dispersion_kwargs helper in calculator/dftbplus.py - dispersion argument on dftbplus_thermo (merged into the Geoopt/Hessian kwargs) - dispersion argument on screen and a --dispersion d3-bj CLI flag Closes #88
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## main #89 +/- ##
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+ Coverage 96.91% 96.93% +0.01%
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Files 28 28
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+ Hits 1633 1643 +10
Misses 52 52
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Raise ValueError (not TSValueError) for an unknown dispersion model, to match _spin_kwargs/resolve_parameter_set in the same module. Add tests asserting dispersion is injected into both the Geoopt and Hessian steps and absent by default.
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The 3ob/mio DFTB+ Hamiltonians carry no dispersion, biasing conformer and non-covalent/redox energetics. This adds an opt-in Grimme D3(BJ) correction (default off, so existing results are unchanged), using the 3ob-recommended parameters straight from the DFTB+ manual:
a1=0.5719, a2=3.6017, s6=1.0, s8=0.5883._dispersion_kwargs("d3-bj")incalculator/dftbplus.pyemits theHamiltonian_Dispersion*blockdispersion=ondftbplus_thermo(merged into the Geoopt/Hessian kwargs like solvation)dispersion=onscreenand a--dispersion d3-bjCLI flagRequires a DFTB+ build with D3 support. Unit-tested (helper values / None / unknown-model error) and wiring-tested (screen →
dftbplus_thermo, CLI parse +run_screenforward). Full patch coverage.Closes #88