dxtb.components.solvation.new_solvation

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dxtb.components.solvation.new_solvation#

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

Create new instance of the generalized Born solvation model.

Parameters:

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

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

  • dielectric_constant (Tensor | float | int)

  • device (device | None)

  • dtype (dtype | None)

Returns:

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

Return type:

GeneralizedBorn | None

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