// 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
// 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]
print(soap.get_number_of_features())
coeffs = np.zeros((n_elems, nmax, lmax+1, 2*lmax+1))
for iZ, Z in enumerate(elements):
