DFT-D3 wrapper#

tad_dftd3.dftd3(numbers, positions, param, *, ref=None, rcov=None, rvdw=None, r4r2=None, counting_function=<function exp_count>, weighting_function=<function gaussian_weight>, damping_function=<function rational_damping>)[source]#

Evaluate DFT-D3 dispersion energy for a batch of geometries.

Parameters
  • numbers (torch.Tensor) – Atomic numbers of the atoms in the system.

  • positions (torch.Tensor) – Cartesian coordinates of the atoms in the system.

  • param (dict) – DFT-D3 damping parameters

  • ref (reference.Reference, optional) – Reference C6 coefficients.

  • rcov (torch.Tensor, optional) – Covalent radii of the atoms in the system.

  • rvdw (torch.Tensor, optional) – Van der Waals radii of the atoms in the system.

  • r4r2 (torch.Tensor, optional) – r⁴ over r² expectation values of the atoms in the system.

  • damping_function (Callable, optional) – Damping function evaluate distance dependent contributions.

  • weighting_function (Callable, optional) – Function to calculate weight of individual reference systems.

  • counting_function (Callable, optional) – Calculates counting value in range 0 to 1 for each atom pair.

Returns

DFT-D3 dispersion energy for each geometry.

Return type

torch.Tensor