Cutoff

Real-space cutoffs for the two-body and three-body dispersion energy as well as the coordination number within D4 and the EEQ Model.

class tad_dftd4.cutoff.Cutoff(disp2=60.0, disp3=40.0, cn=30.0, cn_eeq=25.0, device=None, dtype=None)

Collection of real-space cutoffs.

Parameters:

• disp2 (Tensor)

• disp3 (Tensor)

• cn (Tensor)

• cn_eeq (Tensor)

• device (torch.device | None)

• dtype (torch.dtype | None)

cn: Tensor

Coordination number cutoff.

Default:

30.0

cn_eeq: Tensor

Coordination number cutoff within EEQ.

Default:

25.0

disp2: Tensor

Two-body interaction cutoff.

Default:

60.0

disp3: Tensor

Three-body interaction cutoff.

Default:

40.0