void
TestMatrix::runSubTest8(double& res, double& expected, std::string& subTestName)
{
expected = 1;
subTestName = "simple_invert";
#ifdef COSMO_LAPACK
Math::Matrix<double> mat(2, 2);
mat(0, 0) = 1;
mat(0, 1) = 2;
mat(1, 0) = 3;
mat(1, 1) = 4;
mat.writeIntoTextFile("test_files/matrix_test_8_original.txt");
Math::Matrix<double> invMat;
mat.getInverse(&invMat);
invMat.writeIntoTextFile("test_files/matrix_test_8_inverse.txt");
Math::Matrix<double> prod = invMat * mat;
prod.writeIntoTextFile("test_files/matrix_test_8_product.txt");
res = 1;
for(int i = 0; i < prod.rows(); ++i)
{
for(int j = 0; j < prod.cols(); ++j)
{
if(i == j)
{
if(!Math::areEqual(prod(i, j), 1.0, 1e-5))
{
output_screen("FAIL! Diagonal element " << i << " must be 1 but it is " << prod(i, j) << std::endl);
res = 0;
}
}
else
{
if(!Math::areEqual(prod(i, j), 0.0, 1e-5))
{
output_screen("FAIL! Non-diagonal element " << i << " " << j << " must be 0 but it is " << prod(i, j) << std::endl);
res = 0;
}
}
}
}
#else
output_screen_clean("This test (below) is skipped because Cosmo++ has not been linked to lapack" << std::endl);
res = 1;
#endif
}
void
TestMatrix::runSubTestEigen(double& res, double& expected, std::string& subTestName, bool pd)
{
subTestName = "simple_symmetric_eigen";
if(pd)
subTestName = "simple_symmetric_positive_eigen";
#ifdef COSMO_LAPACK
Math::SymmetricMatrix<double> mat(3, 3);
mat(0, 0) = 3;
mat(1, 1) = 10;
mat(2, 2) = 4;
mat(0, 2) = 2;
std::vector<double> eigenvals;
Math::Matrix<double> eigenvecs;
const int info = mat.getEigen(&eigenvals, &eigenvecs, pd);
if(info)
{
output_screen_clean("FAIL! Eigenvalue/eigenvector decomposition failed. Info = " << info << std::endl);
res = 0;
return;
}
//output_screen_clean("Eigenvalues: " << eigenvals[0] << ", " << eigenvals[1] << ", " << eigenvals[2] << std::endl);
if(pd)
eigenvecs.writeIntoTextFile("test_files/matrix_test_eigenvecs.txt");
else
eigenvecs.writeIntoTextFile("test_files/matrix_test_eigenvecs_pos.txt");
res = 1;
expected = 1;
Math::Matrix<double> m = mat;
for(int i = 0; i < 3; ++i)
{
Math::Matrix<double> v = eigenvecs.getCol(i);
Math::Matrix<double> prod = m * v;
for(int j = 0; j < 3; ++j)
{
if(!Math::areEqual(prod(j, 0), eigenvals[i] * v(j, 0), 1e-5))
{
output_screen_clean("FAIL! The eigenvalue " << i << " times the eigenvector doesn't match the matrix times the eigenvector." << std::endl);
output_screen_clean("\tLooking at index " << j << ", expected " << eigenvals[i] * v(j, 0) << " obtained " << prod(j, 0) << std::endl);
res = 0;
}
}
}
Math::Matrix<double> diag = eigenvecs.getTranspose() * mat * eigenvecs;
for(int i = 0; i < 3; ++i)
{
for(int j = 0; j < 3; ++j)
{
if(i == j)
{
if(!Math::areEqual(diag(i, i), eigenvals[i], 1e-5))
{
output_screen_clean("FAIL! The diagonalized matrix has " << diag(i, i) << " on the diagonal at index " << i << " but the corresponding eigenvalue is " << eigenvals[i] << std::endl);
res = 0;
}
}
else
{
if(!Math::areEqual(diag(i, j), 0.0, 1e-5))
{
output_screen_clean("FAIL! The diagonalized matrix has " << diag(i, j) << " as the off-diagonal element (" << i << ", " << j << "). Must be 0." << std::endl);
res = 0;
}
}
}
}
#else
output_screen_clean("This test (below) is skipped because Cosmo++ has not been linked to lapack" << std::endl);
res = 1;
expected = 1;
#endif
}