def set_static_dielectric_tensor_from_vasp(self,
directory_path: str,
outcar_name: str = "OUTCAR"
) -> None:
outcar = Outcar(os.path.join(directory_path, outcar_name))
outcar.read_lepsilon()
self._static_dielectric_tensor = outcar.dielectric_tensor
def test_init(self):
for f in ['OUTCAR', 'OUTCAR.gz']:
filepath = os.path.join(test_dir, f)
outcar = Outcar(filepath)
expected_mag = ({
'd': 0.0,
'p': 0.003,
's': 0.002,
'tot': 0.005
}, {
'd': 0.798,
'p': 0.008,
's': 0.007,
'tot': 0.813
}, {
'd': 0.798,
'p': 0.008,
's': 0.007,
'tot': 0.813
}, {
'd': 0.0,
'p': -0.117,
's': 0.005,
'tot': -0.112
}, {
'd': 0.0,
'p': -0.165,
's': 0.004,
'tot': -0.162
}, {
'd': 0.0,
'p': -0.117,
's': 0.005,
'tot': -0.112
}, {
'd': 0.0,
'p': -0.165,
's': 0.004,
'tot': -0.162
})
expected_chg = ({
'p': 0.154,
's': 0.078,
'd': 0.0,
'tot': 0.232
}, {
'p': 0.707,
's': 0.463,
'd': 8.316,
'tot': 9.486
}, {
'p': 0.707,
's': 0.463,
'd': 8.316,
'tot': 9.486
}, {
'p': 3.388,
's': 1.576,
'd': 0.0,
'tot': 4.964
}, {
'p': 3.365,
's': 1.582,
'd': 0.0,
'tot': 4.947
}, {
'p': 3.388,
's': 1.576,
'd': 0.0,
'tot': 4.964
}, {
'p': 3.365,
's': 1.582,
'd': 0.0,
'tot': 4.947
})
self.assertAlmostEqual(outcar.magnetization, expected_mag, 5,
"Wrong magnetization read from Outcar")
self.assertAlmostEqual(outcar.charge, expected_chg, 5,
"Wrong charge read from Outcar")
self.assertFalse(outcar.is_stopped)
self.assertEqual(
outcar.run_stats, {
'System time (sec)': 0.938,
'Total CPU time used (sec)': 545.142,
'Elapsed time (sec)': 546.709,
'Maximum memory used (kb)': 0.0,
'Average memory used (kb)': 0.0,
'User time (sec)': 544.204,
'cores': '8'
})
self.assertAlmostEqual(outcar.efermi, 2.0112)
self.assertAlmostEqual(outcar.nelect, 44.9999991)
self.assertAlmostEqual(outcar.total_mag, 0.9999998)
self.assertIsNotNone(outcar.as_dict())
filepath = os.path.join(test_dir, 'OUTCAR.stopped')
outcar = Outcar(filepath)
self.assertTrue(outcar.is_stopped)
for f in ['OUTCAR.lepsilon', 'OUTCAR.lepsilon.gz']:
filepath = os.path.join(test_dir, f)
outcar = Outcar(filepath)
outcar.read_lepsilon()
outcar.read_lepsilon_ionic()
self.assertAlmostEqual(outcar.dielectric_tensor[0][0], 3.716432)
self.assertAlmostEqual(outcar.dielectric_tensor[0][1], -0.20464)
self.assertAlmostEqual(outcar.dielectric_tensor[1][2], -0.20464)
self.assertAlmostEqual(outcar.dielectric_ionic_tensor[0][0],
0.001419)
self.assertAlmostEqual(outcar.dielectric_ionic_tensor[0][2],
0.001419)
self.assertAlmostEqual(outcar.dielectric_ionic_tensor[2][2],
0.001419)
self.assertAlmostEqual(outcar.piezo_tensor[0][0], 0.52799)
self.assertAlmostEqual(outcar.piezo_tensor[1][3], 0.35998)
self.assertAlmostEqual(outcar.piezo_tensor[2][5], 0.35997)
self.assertAlmostEqual(outcar.piezo_ionic_tensor[0][0], 0.05868)
self.assertAlmostEqual(outcar.piezo_ionic_tensor[1][3], 0.06241)
self.assertAlmostEqual(outcar.piezo_ionic_tensor[2][5], 0.06242)
self.assertAlmostEqual(outcar.born[0][1][2], -0.385)
self.assertAlmostEqual(outcar.born[1][2][0], 0.36465)
def test_init(self):
for f in ['OUTCAR', 'OUTCAR.gz']:
filepath = os.path.join(test_dir, f)
outcar = Outcar(filepath)
expected_mag = ({'d': 0.0, 'p': 0.003, 's': 0.002, 'tot': 0.005},
{'d': 0.798, 'p': 0.008, 's': 0.007, 'tot': 0.813},
{'d': 0.798, 'p': 0.008, 's': 0.007, 'tot': 0.813},
{'d': 0.0, 'p':-0.117, 's': 0.005, 'tot':-0.112},
{'d': 0.0, 'p':-0.165, 's': 0.004, 'tot':-0.162},
{'d': 0.0, 'p':-0.117, 's': 0.005, 'tot':-0.112},
{'d': 0.0, 'p':-0.165, 's': 0.004, 'tot':-0.162})
expected_chg = ({'p': 0.154, 's': 0.078, 'd': 0.0, 'tot': 0.232},
{'p': 0.707, 's': 0.463, 'd': 8.316, 'tot': 9.486},
{'p': 0.707, 's': 0.463, 'd': 8.316, 'tot': 9.486},
{'p': 3.388, 's': 1.576, 'd': 0.0, 'tot': 4.964},
{'p': 3.365, 's': 1.582, 'd': 0.0, 'tot': 4.947},
{'p': 3.388, 's': 1.576, 'd': 0.0, 'tot': 4.964},
{'p': 3.365, 's': 1.582, 'd': 0.0, 'tot': 4.947})
self.assertAlmostEqual(outcar.magnetization, expected_mag, 5,
"Wrong magnetization read from Outcar")
self.assertAlmostEqual(outcar.charge, expected_chg, 5,
"Wrong charge read from Outcar")
self.assertFalse(outcar.is_stopped)
self.assertEqual(outcar.run_stats, {'System time (sec)': 0.938,
'Total CPU time used (sec)': 545.142,
'Elapsed time (sec)': 546.709,
'Maximum memory used (kb)': 0.0,
'Average memory used (kb)': 0.0,
'User time (sec)': 544.204,
'cores': '8'})
self.assertAlmostEqual(outcar.efermi, 2.0112)
self.assertAlmostEqual(outcar.nelect, 44.9999991)
self.assertAlmostEqual(outcar.total_mag, 0.9999998)
self.assertIsNotNone(outcar.as_dict())
filepath = os.path.join(test_dir, 'OUTCAR.stopped')
outcar = Outcar(filepath)
self.assertTrue(outcar.is_stopped)
for f in ['OUTCAR.lepsilon', 'OUTCAR.lepsilon.gz']:
filepath = os.path.join(test_dir, f)
outcar = Outcar(filepath)
outcar.read_lepsilon()
outcar.read_lepsilon_ionic()
self.assertAlmostEqual(outcar.dielectric_tensor[0][0], 3.716432)
self.assertAlmostEqual(outcar.dielectric_tensor[0][1], -0.20464)
self.assertAlmostEqual(outcar.dielectric_tensor[1][2], -0.20464)
self.assertAlmostEqual(outcar.dielectric_ionic_tensor[0][0], 0.001419)
self.assertAlmostEqual(outcar.dielectric_ionic_tensor[0][2], 0.001419)
self.assertAlmostEqual(outcar.dielectric_ionic_tensor[2][2], 0.001419)
self.assertAlmostEqual(outcar.piezo_tensor[0][0], 0.52799)
self.assertAlmostEqual(outcar.piezo_tensor[1][3], 0.35998)
self.assertAlmostEqual(outcar.piezo_tensor[2][5], 0.35997)
self.assertAlmostEqual(outcar.piezo_ionic_tensor[0][0], 0.05868)
self.assertAlmostEqual(outcar.piezo_ionic_tensor[1][3], 0.06241)
self.assertAlmostEqual(outcar.piezo_ionic_tensor[2][5], 0.06242)
self.assertAlmostEqual(outcar.born[0][1][2], -0.385)
self.assertAlmostEqual(outcar.born[1][2][0], 0.36465)
