diff --git a/phonopy/api_phonopy.py b/phonopy/api_phonopy.py index c27361a6..5b70c9a6 100644 --- a/phonopy/api_phonopy.py +++ b/phonopy/api_phonopy.py @@ -2477,7 +2477,7 @@ class Phonopy(object): def get_dynamic_structure_factor(self): return (self._dynamic_structure_factor.qpoints, - self._dynamic_structure_factor.S) + self._dynamic_structure_factor.dynamic_structure_factors) def run_random_displacements(self, T, diff --git a/test/spectrum/test_dynamic_structure_factor.py b/test/spectrum/test_dynamic_structure_factor.py index bf2135e2..8dbb3d2d 100644 --- a/test/spectrum/test_dynamic_structure_factor.py +++ b/test/spectrum/test_dynamic_structure_factor.py @@ -150,8 +150,6 @@ class TestDynamicStructureFactor(unittest.TestCase): [directions[0] * x for x in np.arange(0, n_points) / float(n_points - 1)]) self.phonon.run_band_structure([G_to_L]) - distances = self.phonon.band_structure.distances - frequencies = self.phonon.band_structure.frequencies T = 300 for G_cubic in G_points_cubic: @@ -162,19 +160,17 @@ class TestDynamicStructureFactor(unittest.TestCase): [direction_prim * x for x in np.arange(1, n_points) / float(n_points - 1)]) if func_AFF is not None: - self.phonon.set_dynamic_structure_factor( + self.phonon.init_dynamic_structure_factor( G_to_L + G_prim, T, - func_atomic_form_factor=func_AFF, - freq_min=1e-3, - run_immediately=False) + atomic_form_factor_func=func_AFF, + freq_min=1e-3) elif scattering_lengths is not None: - self.phonon.set_dynamic_structure_factor( + self.phonon.init_dynamic_structure_factor( G_to_L + G_prim, T, scattering_lengths=scattering_lengths, - freq_min=1e-3, - run_immediately=False) + freq_min=1e-3) else: raise SyntaxError dsf = self.phonon.dynamic_structure_factor