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Fix dynamic structure factor

This commit is contained in:
Atsushi Togo 2019-01-21 14:46:12 +09:00
parent 6394f041fe
commit 738e050cba
2 changed files with 6 additions and 10 deletions
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2
phonopy/api_phonopy.py
View File

@ -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,

14
test/spectrum/test_dynamic_structure_factor.py
View File

@ -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