Fix eigenvectors (#7)

* Original eigenvectors were zero

The "original" Cartesian eigenvectors didn't have a value assigned to them.
Output file shows only zeros.

* Update test_mat.py

emc.py

@@ -395,7 +395,7 @@ def get_eff_masses(m, basis):
     eigvec, eigval = jacobi(m)
     #
     for i in range(3):
-        #vecs_cart[i] = eigvec[:,i].tolist()
+        vecs_cart[i] = eigvec[i]
         vecs_frac[i] = cart2frac(basis, eigvec[i])
         vecs_n[i]    = N(vecs_frac[i])
     #

test/test_mat.py

@@ -44,6 +44,21 @@ def test_eigenval(self):
         eigvec, eigvals = emc.jacobi(m)
         self.assertListAlmostEqual(eigvals, [-26.13065, 3.443361, 37.68729], places=5, msg='Eigenvals for symmetric matrix failed')
 
+    def test_get_eff_masses(self):
+        m = [[9.,5.,1.], [5.,7.,3.], [1.,3.,6.]]
+        basis = [[6.,2.,1.], [3.,9.,4.], [1.,3.,8.]]
+        em, vecs_cart, vecs_frac, vecs_n = emc.get_eff_masses(m, basis)
+        self.assertListAlmostEqual(em, [0.48965,0.16844,0.07132], places=5, msg='Effective mass value failed')
+        self.assertListAlmostEqual(vecs_cart[0], [-0.47715, 0.75420,-0.45113], places=5, msg='Cartesian eigenvectors failed')
+        self.assertListAlmostEqual(vecs_cart[1], [-0.53266, 0.16010, 0.83104], places=5, msg='Cartesian eigenvectors failed')
+        self.assertListAlmostEqual(vecs_cart[2], [ 0.69900, 0.63683, 0.32534], places=5, msg='Cartesian eigenvectors failed')
+        self.assertListAlmostEqual(vecs_frac[0], [-0.13660, 0.15271,-0.11567], places=5, msg='Fractional eigenvectors failed')
+        self.assertListAlmostEqual(vecs_frac[1], [-0.10988, 0.00360, 0.11581], places=5, msg='Fractional eigenvectors failed')
+        self.assertListAlmostEqual(vecs_frac[2], [ 0.09126, 0.04887, 0.00483], places=5, msg='Fractional eigenvectors failed')
+        self.assertListAlmostEqual(vecs_n[0], [-0.89450, 1.00000,-0.75745], places=5, msg='Normalized eigenvectors failed')
+        self.assertListAlmostEqual(vecs_n[1], [-0.94877, 0.03110, 1.00000], places=5, msg='Normalized eigenvectors failed')
+        self.assertListAlmostEqual(vecs_n[2], [ 1.00000, 0.53551, 0.05287], places=5, msg='Normalized eigenvectors failed')
+
 if __name__ == '__main__':
     unittest.main()