dxtb.components.coulomb.new_es2

dxtb.components.coulomb.new_es2(unique, par, shell_resolved=True, device=None, dtype=None)

Create new instance of ES2.

Return type:

ES2 | None

Parameters:

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

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

• shell_resolved (bool) – Electrostatics is shell-resolved.

Returns:

Instance of the ES2 class or None if no ES2 is used.

Return type:

ES2 | None

Parameters:

• unique (Tensor)

• par (Param | ParamModule)

• shell_resolved (bool)

• device (device | None)

• dtype (dtype | None)