dxtb.components.coulomb.new_aes2

dxtb.components.coulomb.new_aes2(unique, par, device=None, dtype=None)

Create new instance of AES2.

Return type:

AES2 | 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 AES2 class or None if no AES2 is used.

Return type:

AES2 | None

Parameters:

• unique (Tensor)

• par (Param | ParamModule)

• device (device | None)

• dtype (dtype | None)