877da731f2447d979ccc2312734d1d7b190e37c2,regtests/soap.py,SoapTests,test_crossover,#SoapTests#,134

Before Change

        // desc = SOAP(species=[1, 8], rbf="polynomial", crossover=True, rcut=3, nmax=5, lmax=5, periodic=False)
        desc = SOAP(species=[1, 8], rbf="polynomial", crossover=True, rcut=3, nmax=1, lmax=1, periodic=False)
        n_elem_feat = desc.get_number_of_element_features()
        full_output = desc.create(H2O)
        desc.crossover = False
        partial_output = desc.create(H2O)
        print(full_output[0, :])
        print(partial_output[0, :])
        // self.assertTrue(np.array_equal(full_output[:, 0:n_elem_feat], partial_output[:, 0:n_elem_feat]))
        // self.assertTrue(np.array_equal(full_output[:, 2*n_elem_feat:], partial_output[:, n_elem_feat:]))

After Change

        // Poly
        desc = SOAP(species=[1, 8], rbf="polynomial", crossover=False, sigma=0.2, rcut=1.1, nmax=1, lmax=0, periodic=False)
        n_elem_feat = desc.get_number_of_element_features()
        system = Atoms(
            cell=[
                [1.0, 0.0, 0.0],
                [0.0, 1.0, 0.0],
                [0.0, 0.0, 1.0]
            ],
            positions=[
                [0, 0, 0],
                [0.95, 0, 0],
                [0.95*(1+math.cos(76/180*math.pi)), 0.95*math.sin(76/180*math.pi), 0.0]
            ],
            symbols=["H", "O", "H"],
        )
        // v1 = desc.create(system, positions=[1])
        // print(v1)
        v1 = desc.create(system, positions=[[0.95, 0.1, 0.0]])
        print(v1)

Instances