75bbea353c6e6e51166f4a51350ca6a35bd31040,regtests/soap.py,SoapTests,test_poly_integration,#SoapTests#,932

Before Change

        // Calculate the analytical power spectrum and the weights and decays of
        // the radial basis functions.
        soap = SOAP(species=species, lmax=lmax, nmax=nmax, sigma=sigma, rcut=rcut, rbf="polynomial", crossover=True, sparse=False)
        analytical_power_spectrum = soap.create(system, positions=[[0, 0, 0]])[0]

        coeffs = np.zeros((n_elems, nmax, lmax+1, 2*lmax+1))
        for iZ, Z in enumerate(elements):
            indices = np.argwhere(species == Z)[0]

After Change

                        value *= prefactor
                        numerical_power_spectrum.append(value)

        print("Numerical: {}".format(numerical_power_spectrum))
        print("Analytical: {}".format(analytical_power_spectrum))

        self.assertTrue(np.allclose(numerical_power_spectrum, analytical_power_spectrum, atol=1e-15, rtol=0.01))

Instances