def test_qha(self):
"""Base tests for QHA3PF"""
qha = QHA3PF.from_files(self.gsr_paths,
self.dos_paths[1:4],
ind_doses=[1, 2, 3])
self.assertEqual(qha.nvols, len(self.strains))
self.assertEqual(qha.natoms, 2)
f = qha.fit_energies(tstart=0, tstop=300, num=3)
self.assertArrayEqual(f.tot_en.shape, (len(self.strains), 3))
self.assertAlmostEqual(f.min_en[0], -230.15433223031306, places=6)
self.assertEqual(qha.eos._eos_name, "vinet")
qha.set_eos("murnaghan")
self.assertEqual(qha.eos._eos_name, "murnaghan")
te = qha.get_thermal_expansion_coeff(num=4)
self.assertAlmostEqual(te.values[1], 1.2773693323408941e-05)
self.assertAlmostEqual(qha.get_vol_at_t(200),
41.10212044734946,
places=4)
tmpdir = self.mkdtemp()
qha.write_phonopy_qha_inputs(num=3, path=tmpdir)
if self.has_matplotlib():
assert qha.plot_energies(num=6, show=False)
assert qha.plot_thermal_expansion_coeff(num=6, show=False)
assert qha.plot_vol_vs_t(num=6, show=False)
def test_qha(self):
"""Base tests for QHA3PF"""
qha = QHA3PF.from_files(self.gsr_paths, self.dos_paths[1:4], ind_doses=[1, 2, 3])
self.assertEqual(qha.nvols, len(self.strains))
self.assertEqual(qha.natoms, 2)
f = qha.fit_energies(tstart=0, tstop=300, num=3)
self.assertArrayEqual(f.tot_en.shape, (len(self.strains), 3))
self.assertAlmostEqual(f.min_en[0], -230.15433223031306, places=6)
self.assertEqual(qha.eos._eos_name, "vinet")
qha.set_eos("murnaghan")
self.assertEqual(qha.eos._eos_name, "murnaghan")
te = qha.get_thermal_expansion_coeff(num=4)
self.assertAlmostEqual(te.values[1], 1.2773693323408941e-05)
self.assertAlmostEqual(qha.get_vol_at_t(200), 41.10212044734946, places=4)
tmpdir = self.mkdtemp()
qha.write_phonopy_qha_inputs(num=3, path=tmpdir)
if self.has_matplotlib():
assert qha.plot_energies(num=6, show=False)
assert qha.plot_thermal_expansion_coeff(num=6, show=False)
assert qha.plot_vol_vs_t(num=6, show=False)
def test_phonopy_object(self):
self.skip_if_not_phonopy()
qha = QHA3PF.from_files(self.gsr_paths, self.dos_paths[1:4], ind_doses=[1, 2, 3])
from phonopy.qha import QHA as QHA_phonopy
qha_ph = qha.get_phonopy_qha(tstop=500, num=11)
self.assertIsInstance(qha_ph, QHA_phonopy)
qha_ph.run()
if self.has_matplotlib():
qha_ph.plot_thermal_expansion()
def test_phonopy_object(self):
self.skip_if_not_phonopy()
qha = QHA3PF.from_files(self.gsr_paths, self.dos_paths[1:4], ind_doses=[1, 2, 3])
from phonopy.qha import QHA as QHA_phonopy
qha_ph = qha.get_phonopy_qha(tstop=500, num=11)
self.assertIsInstance(qha_ph, QHA_phonopy)
qha_ph.run()
if self.has_matplotlib():
qha_ph.plot_thermal_expansion()