dxtb.components.solvation.new_solvation

dxtb.components.solvation.new_solvation(numbers, par, dielectric_constant=80.3, device=None, dtype=None)

Create new instance of the generalized Born solvation model.

Return type:

GeneralizedBorn | None

Parameters:

• numbers (Tensor) – Atomic numbers for all atoms in the system (shape: (..., nat)).

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

Returns:

Instance of the GeneralizedBorn class or None if no solvation model is used.

Return type:

GeneralizedBorn | None

Parameters:

• numbers (Tensor)

• par (Param | ParamModule)

• dielectric_constant (Tensor | float | int)

• device (device | None)

• dtype (dtype | None)