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);
}
public matrix generateB(List <matrix> testFunctions)
{
int size = testFunctions.Count;
matrix H = new matrix(size, size);
for (int i = 0; i < size; i++)
{
for (int j = 0; j < i; j++)
{
// H should be symmetric
double element = mef.overlapElement(testFunctions[i], testFunctions[j]);
H[i, j] = element;
H[j, i] = element;
}
H[i, i] = mef.overlapElement(testFunctions[i], testFunctions[i]);
}
return(H);
}