class TestAnharmonicQuasiharmociDebyeApprox(unittest.TestCase): def setUp(self): struct = Structure.from_str("""FCC Al 1.0 2.473329 0.000000 1.427977 0.824443 2.331877 1.427977 0.000000 0.000000 2.855955 Al 1 direct 0.000000 0.000000 0.000000 Al""", fmt='POSCAR') self.energies = [ -3.69150886, -3.70788383, -3.71997361, -3.72522301, -3.73569569, -3.73649743, -3.74054982 ] self.volumes = [ 14.824542034870653, 18.118887714656875, 15.373596786943025, 17.569833126580278, 15.92265868064787, 17.02077912220064, 16.471717630914863 ] self.eos = "vinet" self.T = 500 self.qhda = QuasiharmonicDebyeApprox(self.energies, self.volumes, struct, t_min=self.T, t_max=self.T, eos=self.eos, anharmonic_contribution=True) self.opt_vol = 17.216094889116807 def test_optimum_volume(self): opt_vol = self.qhda.optimum_volumes[0] np.testing.assert_almost_equal(opt_vol, self.opt_vol, 3) def test_debye_temperature(self): theta = self.qhda.debye_temperature(self.opt_vol) np.testing.assert_approx_equal(theta, 601.239096, 4) def test_gruneisen_paramter(self): gamma = self.qhda.gruneisen_parameter(0, self.qhda.ev_eos_fit.v0) np.testing.assert_almost_equal(gamma, 2.188302, 3) def test_thermal_conductivity(self): kappa = self.qhda.thermal_conductivity(self.T, self.opt_vol) np.testing.assert_almost_equal(kappa, 21.810997, 1) def test_vibrational_internal_energy(self): u = self.qhda.vibrational_internal_energy(self.T, self.opt_vol) np.testing.assert_almost_equal(u, 0.13845, 3) def test_vibrational_free_energy(self): A = self.qhda.vibrational_free_energy(self.T, self.opt_vol) np.testing.assert_almost_equal(A, -0.014620, 3)
class TestAnharmonicQuasiharmociDebyeApprox(unittest.TestCase): def setUp(self): struct = Structure.from_str("""FCC Al 1.0 2.473329 0.000000 1.427977 0.824443 2.331877 1.427977 0.000000 0.000000 2.855955 Al 1 direct 0.000000 0.000000 0.000000 Al""", fmt='POSCAR') self.energies = [-3.69150886, -3.70788383, -3.71997361, -3.72522301, -3.73569569, -3.73649743, -3.74054982] self.volumes = [14.824542034870653, 18.118887714656875, 15.373596786943025, 17.569833126580278, 15.92265868064787, 17.02077912220064, 16.471717630914863] self.eos = "vinet" self.T = 500 self.qhda = QuasiharmonicDebyeApprox(self.energies, self.volumes, struct, t_min=self.T, t_max=self.T, eos=self.eos, anharmonic_contribution=True) self.opt_vol = 17.216094889116807 def test_optimum_volume(self): opt_vol = self.qhda.optimum_volumes[0] np.testing.assert_almost_equal(opt_vol, self.opt_vol, 3) def test_debye_temperature(self): theta = self.qhda.debye_temperature(self.opt_vol) np.testing.assert_approx_equal(theta, 601.239096, 4 ) def test_gruneisen_paramter(self): gamma = self.qhda.gruneisen_parameter(0, self.qhda.ev_eos_fit.v0) np.testing.assert_almost_equal(gamma, 2.188302, 3) def test_thermal_conductivity(self): kappa = self.qhda.thermal_conductivity(self.T, self.opt_vol) np.testing.assert_almost_equal(kappa, 21.810997, 1) def test_vibrational_internal_energy(self): u = self.qhda.vibrational_internal_energy(self.T, self.opt_vol) np.testing.assert_almost_equal(u, 0.13845, 3) def test_vibrational_free_energy(self): A = self.qhda.vibrational_free_energy(self.T, self.opt_vol) np.testing.assert_almost_equal(A, -0.014620, 3)
class TestQuasiharmociDebyeApprox(unittest.TestCase): def setUp(self): struct = Structure.from_dict( { "lattice": { "a": 2.5630200477817295, "alpha": 59.999993839702206, "b": 2.563020442699644, "beta": 59.999988742674944, "c": 2.56301993, "gamma": 60.00000504373715, "matrix": [ [2.21964022, 0.0, 1.28151046], [0.73987974, 2.09269747, 1.28151046], [-0.0, -0.0, 2.56301993], ], "volume": 11.905318492097948, }, "sites": [ { "abc": [-0.0, -0.0, -0.0], "label": "B", "species": [{"element": "B", "occu": 1}], "xyz": [0.0, 0.0, 0.0], }, { "abc": [0.25, 0.25, 0.25], "label": "N", "species": [{"element": "N", "occu": 1}], "xyz": [0.73987999, 0.5231743675, 1.2815102125], }, ], } ) self.energies = [ -15.76315281, -16.11541813, -16.41784171, -16.47471523, -16.63624155, -16.6741551, -16.78661144, -16.88768073, -16.92450672, -17.04863261, -17.06126553, -17.15786866, -17.19784976, -17.25078749, -17.30017149, -17.32578594, -17.3708922, -17.38125127, -17.41231934, -17.41534352, -17.42636644, ] self.volumes = [ 8.678977833994137, 8.971505437031707, 9.27052889309282, 15.845976281427582, 15.417733609491387, 9.576127994353376, 14.997270631725604, 9.888370962140854, 14.584523227465766, 14.179424329180256, 10.20732378093211, 13.78189117535765, 10.533067462993838, 13.391864274742145, 10.865663655755416, 13.009260480347871, 11.205193091129587, 12.634015019827533, 11.551718049704352, 12.26606042141808, 11.90531496343142, ] self.eos = "vinet" self.T = 300 self.qhda = QuasiharmonicDebyeApprox( self.energies, self.volumes, struct, t_min=self.T, t_max=self.T, eos=self.eos, ) self.opt_vol = 11.957803302392925 def test_bulk_modulus(self): eos = EOS(self.eos) eos_fit = eos.fit(self.volumes, self.energies) bulk_modulus = float(str(eos_fit.b0_GPa).split()[0]) bulk_modulus_ans = float(str(self.qhda.bulk_modulus).split()[0]) np.testing.assert_almost_equal(bulk_modulus, bulk_modulus_ans, 3) def test_optimum_volume(self): opt_vol = self.qhda.optimum_volumes[0] np.testing.assert_almost_equal(opt_vol, self.opt_vol, 3) def test_debye_temperature(self): theta = self.qhda.debye_temperature(self.opt_vol) np.testing.assert_almost_equal(theta, 2559.675227, 3) def test_gruneisen_paramter(self): gamma = self.qhda.gruneisen_parameter(self.T, self.opt_vol) np.testing.assert_almost_equal(gamma, 1.670486, 3) def test_thermal_conductivity(self): kappa = self.qhda.thermal_conductivity(self.T, self.opt_vol) np.testing.assert_almost_equal(kappa, 131.736242, 1) def test_vibrational_internal_energy(self): u = self.qhda.vibrational_internal_energy(self.T, self.opt_vol) np.testing.assert_almost_equal(u, 0.50102, 3) def test_vibrational_free_energy(self): A = self.qhda.vibrational_free_energy(self.T, self.opt_vol) np.testing.assert_almost_equal(A, 0.494687, 3)
class TestQuasiharmociDebyeApprox(unittest.TestCase): def setUp(self): struct = Structure.from_dict({ 'lattice': {'a': 2.5630200477817295, 'alpha': 59.999993839702206, 'b': 2.563020442699644, 'beta': 59.999988742674944, 'c': 2.56301993, 'gamma': 60.00000504373715, 'matrix': [[2.21964022, 0.0, 1.28151046], [0.73987974, 2.09269747, 1.28151046], [-0.0, -0.0, 2.56301993]], 'volume': 11.905318492097948}, 'sites': [{'abc': [-0.0, -0.0, -0.0], 'label': 'B', 'species': [{'element': 'B', 'occu': 1}], 'xyz': [0.0, 0.0, 0.0]}, {'abc': [0.25, 0.25, 0.25], 'label': 'N', 'species': [{'element': 'N', 'occu': 1}], 'xyz': [0.73987999, 0.5231743675, 1.2815102125]}]}) self.energies = [-15.76315281, -16.11541813, -16.41784171, -16.47471523, -16.63624155, -16.6741551, -16.78661144, -16.88768073, -16.92450672, -17.04863261, -17.06126553, -17.15786866, -17.19784976, -17.25078749, -17.30017149, -17.32578594, -17.3708922, -17.38125127, -17.41231934, -17.41534352, -17.42636644] self.volumes = [8.678977833994137, 8.971505437031707, 9.27052889309282, 15.845976281427582, 15.417733609491387, 9.576127994353376, 14.997270631725604, 9.888370962140854, 14.584523227465766, 14.179424329180256, 10.20732378093211, 13.78189117535765, 10.533067462993838, 13.391864274742145, 10.865663655755416, 13.009260480347871, 11.205193091129587, 12.634015019827533, 11.551718049704352, 12.26606042141808, 11.90531496343142] self.eos = "vinet" self.T = 300 self.qhda = QuasiharmonicDebyeApprox(self.energies, self.volumes, struct, t_min=self.T, t_max=self.T, eos=self.eos) self.opt_vol = 11.957803302392925 def test_bulk_modulus(self): eos = EOS(self.eos) eos_fit = eos.fit(self.volumes, self.energies) bulk_modulus = float(str(eos_fit.b0_GPa).split()[0]) bulk_modulus_ans = float(str(self.qhda.bulk_modulus).split()[0]) np.testing.assert_almost_equal(bulk_modulus, bulk_modulus_ans, 3) def test_optimum_volume(self): opt_vol = self.qhda.optimum_volumes[0] np.testing.assert_almost_equal(opt_vol, self.opt_vol, 3) def test_debye_temperature(self): theta = self.qhda.debye_temperature(self.opt_vol) np.testing.assert_almost_equal(theta, 2559.675227, 3) def test_gruneisen_paramter(self): gamma = self.qhda.gruneisen_parameter(self.T, self.opt_vol) np.testing.assert_almost_equal(gamma, 1.670486, 3) def test_thermal_conductivity(self): kappa = self.qhda.thermal_conductivity(self.T, self.opt_vol) np.testing.assert_almost_equal(kappa, 131.736242, 1) def test_vibrational_internal_energy(self): u = self.qhda.vibrational_internal_energy(self.T, self.opt_vol) np.testing.assert_almost_equal(u, 0.50102, 3) def test_vibrational_free_energy(self): A = self.qhda.vibrational_free_energy(self.T, self.opt_vol) np.testing.assert_almost_equal(A, 0.494687, 3)