dxtb.components.dispersion.new_dispersion

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dxtb.components.dispersion.new_dispersion#

dxtb.components.dispersion.new_dispersion(numbers, par, charge=None, ref_charges='eeq', device=None, dtype=None)[source]#

Create new instance of the Dispersion class.

Return type:

Dispersion | None

Parameters:

  • numbers (Tensor) – Atomic numbers for all atoms in the system (shape: (..., nat)).

  • par (Param | ParamModule) – Representation of an extended tight-binding model.

  • ref_charges (Literal[“eeq”, “gfn2”], optional) – Reference charges for the dispersion model. This is only required for charge-dependent models. Default is "eeq".

  • device (torch.device | None, optional) – Device to store the tensor on. If None (default), the default device is used.

  • dtype (torch.dtype | None, optional) – Data type of the tensor. If None (default), the data type is inferred.

Returns:

Instance of the Dispersion class or None if no dispersion is used.

Return type:

Dispersion | None

Raises:

  • ValueError – Parametrization does not contain a dispersion correction.

  • ValueError – D4 parametrization is requested but no charge given.

Parameters:
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