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Dispersion (D3)

D3 dataclass

A complete D3 dispersion correction.

  • functional: the parameter set, e.g. "r2scan" (MH-1 matpes_r2scan) or "pbe";
  • damping: Becke–Johnson;
  • pair_cutoff_bohr, cn_cutoff_bohr: 40 bohr each (mace_mp and torch-dftd);
  • three_body: the ATM term, off (ForceField refuses it on: no D3 term implements it);
  • smoothing: cutoff smoothing, none;
  • precision: the precision of the CN, energy and virial reductions, float64 only. The pair terms run in the plan's force precision (conductor's choice 3, docs/design/d3.md);
  • autoang, autoev: torch-dftd's unit constants (they differ from ASE's Bohr and Hartree by about 1e-7 relative), recorded with the parameters;
  • s6, s8, a1, a2: the Becke–Johnson numbers. Left out (all four), they are the functional's set in BJ_PARAMETERS; given (all four), they are used as given and functional only names them. Either way the record holds the numbers, so equal records are equal corrections.