def test_freq_dielectric(self):
filepath = os.path.join(test_dir, "OUTCAR.LOPTICS")
outcar = Outcar(filepath)
outcar.read_freq_dielectric()
self.assertAlmostEqual(outcar.frequencies[0], 0)
self.assertAlmostEqual(outcar.frequencies[-1], 39.826101)
self.assertAlmostEqual(outcar.dielectric_tensor_function[0][0, 0], 8.96938800)
self.assertAlmostEqual(outcar.dielectric_tensor_function[-1][0, 0], 7.36167000e-01 +1.53800000e-03j)
self.assertEqual(len(outcar.frequencies), len(outcar.dielectric_tensor_function))
def test_freq_dielectric_vasp544(self):
filepath = os.path.join(test_dir, "OUTCAR.LOPTICS.vasp544")
outcar = Outcar(filepath)
outcar.read_freq_dielectric()
self.assertAlmostEqual(outcar.frequencies[0], 0)
self.assertAlmostEqual(outcar.frequencies[-1], 39.63964)
self.assertAlmostEqual(outcar.dielectric_tensor_function[0][0, 0], 12.769435+0j)
self.assertAlmostEqual(outcar.dielectric_tensor_function[-1][0, 0], 0.828615+0.016594j)
self.assertEqual(len(outcar.frequencies), len(outcar.dielectric_tensor_function))
np.testing.assert_array_equal( outcar.dielectric_tensor_function[0], outcar.dielectric_tensor_function[0].transpose())
def test_freq_dielectric_vasp544(self):
filepath = os.path.join(test_dir, "OUTCAR.LOPTICS.vasp544")
outcar = Outcar(filepath)
outcar.read_freq_dielectric()
self.assertAlmostEqual(outcar.frequencies[0], 0)
self.assertAlmostEqual(outcar.frequencies[-1], 39.63964)
self.assertAlmostEqual(outcar.dielectric_tensor_function[0][0, 0], 12.769435+0j)
self.assertAlmostEqual(outcar.dielectric_tensor_function[-1][0, 0], 0.828615+0.016594j)
self.assertEqual(len(outcar.frequencies), len(outcar.dielectric_tensor_function))
np.testing.assert_array_equal( outcar.dielectric_tensor_function[0], outcar.dielectric_tensor_function[0].transpose())
def from_file(cls, filename, fmt=None):
"""
Initialize a DielTensor instance from a file.
Args:
filename (str): Path to file from which the dielectric data will be
loaded. Can (so far) either be a vasprun.xml, OUTCAR or json file.
fmt (str): Format of the file that contains the dielectric function
data. Is optional, as the method can also figure out the format
based on the filename.
Returns:
DielTensor: Dielectric tensor object from the dielectric data.
"""
# Vasprun format: dielectric data is length 3 tuple
if fmt == "vasprun" or filename.endswith(".xml"):
dielectric_data = Vasprun(filename,
parse_potcar_file=False).dielectric
energies = np.array(dielectric_data[0])
dielectric_tensor = np.array([
to_matrix(*real_data) + 1j * to_matrix(*imag_data)
for real_data, imag_data in zip(dielectric_data[1],
dielectric_data[2])
])
return cls(energies, dielectric_tensor)
# OUTCAR format: dielectric data is length 2 tuple
elif fmt == "outcar" or fnmatch(filename, "*OUTCAR*"):
outcar = Outcar(filename)
outcar.read_freq_dielectric()
return cls(outcar.frequencies, outcar.dielectric_tensor_function)
# JSON format
if fmt == "json" or filename.endswith(".json"):
with zopen(filename, "r") as f:
return cls.from_dict(json.loads(f.read()))
else:
raise IOError("Format of file not recognized. Note: Currently "
"only vasprun.xml and OUTCAR files are supported.")