Dispersion Methods: D4

DFT-D4 dispersion method implementation.

class tad_dftd4.dispersion.d4.DispD4(model='d4', model_kwargs=None, cn_fn=None, cn_fn_kwargs=None, *, device=None, dtype=None)

Standard DFT-D4 dispersion method.

Parameters:

• model (ModelKey | ModelInst)

• model_kwargs (dict[str, Any] | None)

• cn_fn (CNFunc)

• cn_fn_kwargs (dict[str, Any])

• device (torch.device | None)

• dtype (torch.dtype | None)

TERMS: ClassVar[list[tuple[type[DispTerm], dict[str, Any] | None]]] = [(<class 'tad_dftd4.dispersion.twobody.TwoBodyTerm'>, {'charge_dependent': True, 'damping_fn': <tad_dftd4.damping.functions.RationalDamping object>}), (<class 'tad_dftd4.dispersion.d4.D4ATMApprox'>, {'charge_dependent': False, 'damping_fn': <tad_dftd4.damping.functions.ZeroDamping object>})]

List of dispersion terms to be registered in the constructor.

cn_fn: CNFunc

Coordination number.

cn_fn_kwargs: dict[str, Any]

Keyword arguments for the coordination number function.

terms: list[DispTerm]

List of dispersion terms for which the calculation is performed.