Class TholeTensorQI


public class TholeTensorQI extends CoulombTensorQI
The TholeTensorQI class computes derivatives of Thole damping via recursion to order <= 4 for Cartesian multipoles in a quasi-internal frame.
Since:
1.0
Author:
Michael J. Schnieders
See Also:
  • Constructor Details

    • TholeTensorQI

      public TholeTensorQI(int order, double thole, double AiAk)
      Constructor for TholeTensorQI.
      Parameters:
      order - Tensor order.
      thole - Thole damping parameter is set to min(pti,ptk)).
      AiAk - parameter = 1/(alphaI^6*alphaK^6) where alpha is polarizability.
  • Method Details

    • setThole

      public void setThole(double thole, double AiAk)
      Set Thole damping parameters
      Parameters:
      thole - a double.
      AiAk - a double.
    • checkThole

      public boolean checkThole(double r)
      Check if the Thole damping is exponential is greater than zero (or the interaction can be neglected).
      Parameters:
      r - The separation distance.
      Returns:
      True if -thole*u^3 is greater than -50.0.
    • source

      protected void source(double[] T000)
      Generate source terms for the Challacombe et al. recursion.
      Overrides:
      source in class CoulombTensorQI
      Parameters:
      T000 - Location to store the source terms.