dxtb.components.coulomb.new_es3

dxtb.components.coulomb.new_es3(unique, par, device=None, dtype=None)

Create new instance of ES3.

Return type:

ES3 | None

Parameters:

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

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

Returns:

Instance of the ES3 class or None if no ES3 is used.

Return type:

ES3 | None

Parameters:

• unique (Tensor)

• par (Param | ParamModule)

• device (device | None)

• dtype (dtype | None)