dxtb.components.halogen.new_halogen

Contents

dxtb.components.halogen.new_halogen#

dxtb.components.halogen.new_halogen(unique, par, cutoff=None, device=None, dtype=None)[source]#

Create new instance of Halogen class.

Return type:

Halogen | None

Parameters:

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

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

  • cutoff (Tensor) – Real space cutoff for halogen bonding interactions (default: 20.0).

Returns:

Instance of the Halogen class or None if no halogen bond correction is used.

Return type:

Halogen | None

Raises:

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

Parameters:
Contents