regtests.py 文件源码

def test_matrix(self):
        desc = CoulombMatrix(n_atoms_max=5, flatten=False)
        cm = desc.create(H2O)

        # Test against assumed values
        q = H2O.get_initial_charges()
        p = H2O.get_positions()
        norm = np.linalg.norm
        assumed = np.array(
            [
                [0.5*q[0]**2.4,              q[0]*q[1]/(norm(p[0]-p[1])),  q[0]*q[2]/(norm(p[0]-p[2]))],
                [q[1]*q[0]/(norm(p[1]-p[0])), 0.5*q[1]**2.4,               q[1]*q[2]/(norm(p[1]-p[2]))],
                [q[2]*q[0]/(norm(p[2]-p[0])), q[2]*q[1]/(norm(p[2]-p[1])), 0.5*q[2]**2.4],
            ]
        )
        zeros = np.zeros((5, 5))
        zeros[:3, :3] = assumed
        assumed = zeros

        self.assertTrue(np.array_equal(cm, assumed))