Beispiel #1
0
    public void Test_coulomb_energy_element()
    {
        matrix A      = new matrix("2.0,0.3;0.3,4.8");
        matrix B      = new matrix("6.7,4.2;4.2,0.8");
        double V12    = -0.1431627118230019 * mef.overlapElement(A, B);
        double V13    = 0.1431627118230019 * mef.overlapElement(A, B);
        double V23    = -0.0881622593246209 * mef.overlapElement(A, B);
        double result = mef.coulombPotentialEnergy(A, B);
        double ans    = V12 + V13 + V23;

        Assert.AreEqual(ans, result);
    }