E_eos = func_zopemishin_eos(a, a0, B0, E0, beta) E_pair = get_pair_energy_at_a(a, func_pair, func_pair_param) E_embedding = E_eos - E_pair return E_embedding rhomax = o.setfl_reader.n_rho * o.setfl_reader.d_rho rhoN = o.setfl_reader.n_rho rho = create_r(rhomax, rhoN) arg_names = [ k for k in inspect.getargspec(func_zopemishin_embedding_function)[0] if k not in ['rho', 'lattice_type'] ] print(arg_names) args = [potentials['embedding']['Ni']['param'][k] for k in arg_names] embedding = func_zopemishin_embedding_function(rho, *args) assert embedding.size == rho.size o.fit_eos_embedding_function(func_embedding=func_zopemishin_embedding_function, symbol='Ni', param0=potentials['embedding']['Ni']['param'], bounds=[(0, 0, -np.inf, -np.inf), (np.inf, np.inf, 0, np.inf)]) print(o.parameters['p0']['embedding']['Ni']) print(o.parameters['popt']['embedding']['Ni']) plot_results()
E_eos = func_zopemishin_eos(a, a0, B, E0, beta) E_pair = get_pair_energy_at_a(a, func_pair, func_pair_param) E_embedding = E_eos - E_pair return E_embedding rhomax = o.setfl_reader.n_rho * o.setfl_reader.d_rho rhoN = o.setfl_reader.n_rho rho = create_r(rhomax, rhoN) arg_names = [ k for k in inspect.getargspec(func_zopemishin_embedding_function)[0] if k not in ['rho', 'lattice_type'] ] print(arg_names) args = [potentials['embedding']['Ni']['param'][k] for k in arg_names] embedding = func_zopemishin_embedding_function(rho, *args) assert embedding.size == rho.size o.fit_eos_embedding_function(func_embedding=func_zopemishin_embedding_function, symbol='Ni', param0=potentials['embedding']['Ni']['param'], bounds=potentials['embedding']['Ni']['bounds']) print(o.parameters['p0']['embedding']['Ni']) print(o.parameters['popt']['embedding']['Ni']) plot_results(o) exit()
xtol=a_tol) E_eos = func_zopemishin_eos(a, a0, B0, E0, beta) E_pair = get_pair_energy_at_a(a, func_pair, func_pair_param) E_embedding = E_eos - E_pair return E_embedding rhomax = o.setfl_reader.n_rho * o.setfl_reader.d_rho rhoN = o.setfl_reader.n_rho rho = create_r(rhomax, rhoN) arg_names = [ k for k in inspect.getargspec(func_zopemishin_embedding_function)[0] if k not in ['rho', 'lattice_type'] ] print(arg_names) args = [potentials['embedding']['Ni']['param'][k] for k in arg_names] plot_results() embedding = func_zopemishin_embedding_function(rho, *args) assert embedding.size == rho.size o.fit_eos_embedding_function(func_embedding=func_zopemishin_embedding_function, symbol='Ni', param0=potentials['embedding']['Ni']['param'], bounds=[(3., 1e4, -6, -0.4890e-1), (4, 1e6, -4, 0.4890e-1)]) print(o.parameters['p0']['embedding']['Ni']) print(o.parameters['popt']['embedding']['Ni'])