Package ffx.numerics.multipole

Class GKTensorQITest

java.lang.Object
ffx.utilities.FFXTest
ffx.numerics.multipole.GKTensorQITest
public class GKTensorQITest extends ffx.utilities.FFXTest
Test the GK tensor evaluated in the quasi-internal coordinate frame.

There is no quadrupole finite-difference test because the trace of the quadrupole potential is neglected; thus the derivatives of the quadrupole potential are correct when summed over the trace, but not on a per-element basis.

  • Constructor Details

    • GKTensorQITest

      public GKTensorQITest()

  • Method Details

    • permanentEnergyTest

      public void permanentEnergyTest()

    • permanentEnergyAndGradientTest

      public void permanentEnergyAndGradientTest()

    • polarizationEnergyTest

      public void polarizationEnergyTest()

    • polarizationEnergyDirectTest

      public void polarizationEnergyDirectTest()

    • polarizationEnergyAndGradientTest

      public void polarizationEnergyAndGradientTest()

    • polarizationEnergyAndGradientDirectTest

      public void polarizationEnergyAndGradientDirectTest()

    • tensorAuxiliaryTest

      public void tensorAuxiliaryTest()

    • chargeTensorTest

      public void chargeTensorTest()

    • dipoleTensorTest

      public void dipoleTensorTest()

    • quadrupoleTensorTest

      public void quadrupoleTensorTest()

    • chargeFiniteDifferenceTest

      public void chargeFiniteDifferenceTest()

    • dipoleFiniteDifferenceTest

      public void dipoleFiniteDifferenceTest()