dxtb.components.repulsion.new_repulsion

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dxtb.components.repulsion.new_repulsion#

dxtb.components.repulsion.new_repulsion(unique, par, cutoff=None, with_analytical_gradient=False, device=None, dtype=None)[source]#

Create new instance of Repulsion class.

Return type:

Repulsion | None

Parameters:

  • unique (Tensor) – Unique elements in the system (shape: (nunique,)).

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

  • cutoff (float) – Real space cutoff for repulsion interactions (default: 25.0).

  • with_analytical_gradient (bool, optional) – Whether to instantiate a repulsion class that implements a custom backward function with an analytical nuclear gradient, i.e., the first derivative w.r.t. positions is computed with an analytical formula instead of the AD engine. Defaults to False.

Returns:

Instance of the Repulsion class or None if no repulsion is used.

Return type:

Repulsion | None

Raises:

ValueError – If parametrization does not contain a halogen bond correction.

Parameters:
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