def test_get_compliance_expansion(self): ce_exp = self.exp_cu.get_compliance_expansion() et_comp = ElasticTensorExpansion(ce_exp) strain_orig = Strain.from_voigt([0.01, 0, 0, 0, 0, 0]) stress = self.exp_cu.calculate_stress(strain_orig) strain_revert = et_comp.calculate_stress(stress) self.assertArrayAlmostEqual(strain_orig, strain_revert, decimal=4)
def test_get_compliance_expansion(self): ce_exp = self.exp_cu.get_compliance_expansion() et_comp = ElasticTensorExpansion(ce_exp) strain_orig = Strain.from_voigt([0.01, 0, 0, 0, 0, 0]) stress = self.exp_cu.calculate_stress(strain_orig) strain_revert = et_comp.calculate_stress(stress) self.assertArrayAlmostEqual(strain_orig, strain_revert, decimal=4)
class ElasticTensorExpansionTest(PymatgenTest): def setUp(self): with open(os.path.join(test_dir, 'test_toec_data.json')) as f: self.data_dict = json.load(f) self.strains = [Strain(sm) for sm in self.data_dict['strains']] self.pk_stresses = [Stress(d) for d in self.data_dict['pk_stresses']] self.c2 = self.data_dict["C2_raw"] self.c3 = self.data_dict["C3_raw"] self.exp = ElasticTensorExpansion.from_voigt([self.c2, self.c3]) self.cu = Structure.from_spacegroup("Fm-3m", Lattice.cubic(3.623), ["Cu"], [[0] * 3]) indices = [(0, 0), (0, 1), (3, 3)] values = [167.8, 113.5, 74.5] cu_c2 = ElasticTensor.from_values_indices(values, indices, structure=self.cu, populate=True) indices = [(0, 0, 0), (0, 0, 1), (0, 1, 2), (0, 3, 3), (0, 5, 5), (3, 4, 5)] values = [-1507., -965., -71., -7., -901., 45.] cu_c3 = Tensor.from_values_indices(values, indices, structure=self.cu, populate=True) self.exp_cu = ElasticTensorExpansion([cu_c2, cu_c3]) cu_c4 = Tensor.from_voigt(self.data_dict["Cu_fourth_order"]) self.exp_cu_4 = ElasticTensorExpansion([cu_c2, cu_c3, cu_c4]) warnings.simplefilter("ignore") def tearDown(self): warnings.simplefilter("default") def test_init(self): cijkl = Tensor.from_voigt(self.c2) cijklmn = Tensor.from_voigt(self.c3) exp = ElasticTensorExpansion([cijkl, cijklmn]) from_voigt = ElasticTensorExpansion.from_voigt([self.c2, self.c3]) self.assertEqual(exp.order, 3) def test_from_diff_fit(self): exp = ElasticTensorExpansion.from_diff_fit(self.strains, self.pk_stresses) def test_calculate_stress(self): calc_stress = self.exp.calculate_stress(self.strains[0]) self.assertArrayAlmostEqual(self.pk_stresses[0], calc_stress, decimal=2) def test_energy_density(self): edensity = self.exp.energy_density(self.strains[0]) self.assertAlmostEqual(edensity, 1.36363099e-4) def test_gruneisen(self): # Get GGT ggt = self.exp_cu.get_ggt([1, 0, 0], [0, 1, 0]) self.assertArrayAlmostEqual( np.eye(3) * np.array([4.92080537, 4.2852349, -0.7147651]), ggt) # Get TGT tgt = self.exp_cu.get_tgt() self.assertArrayAlmostEqual(tgt, np.eye(3) * 2.59631832) # Get heat capacity c0 = self.exp_cu.get_heat_capacity(0, self.cu, [1, 0, 0], [0, 1, 0]) self.assertEqual(c0, 0.0) c = self.exp_cu.get_heat_capacity(300, self.cu, [1, 0, 0], [0, 1, 0]) self.assertAlmostEqual(c, 8.285611958) # Get Gruneisen parameter gp = self.exp_cu.get_gruneisen_parameter() self.assertAlmostEqual(gp, 2.59631832) gpt = self.exp_cu.get_gruneisen_parameter(temperature=200, structure=self.cu) def test_thermal_expansion_coeff(self): #TODO get rid of duplicates alpha_dp = self.exp_cu.thermal_expansion_coeff(self.cu, 300, mode="dulong-petit") alpha_debye = self.exp_cu.thermal_expansion_coeff(self.cu, 300, mode="debye") alpha_comp = 5.9435148e-7 * np.ones((3, 3)) alpha_comp[np.diag_indices(3)] = 21.4533472e-06 self.assertArrayAlmostEqual(alpha_comp, alpha_debye) def test_get_compliance_expansion(self): ce_exp = self.exp_cu.get_compliance_expansion() et_comp = ElasticTensorExpansion(ce_exp) strain_orig = Strain.from_voigt([0.01, 0, 0, 0, 0, 0]) stress = self.exp_cu.calculate_stress(strain_orig) strain_revert = et_comp.calculate_stress(stress) self.assertArrayAlmostEqual(strain_orig, strain_revert, decimal=4) def test_get_effective_ecs(self): # Ensure zero strain is same as SOEC test_zero = self.exp_cu.get_effective_ecs(np.zeros((3, 3))) self.assertArrayAlmostEqual(test_zero, self.exp_cu[0]) s = np.zeros((3, 3)) s[0, 0] = 0.02 test_2percent = self.exp_cu.get_effective_ecs(s) diff = test_2percent - test_zero self.assertArrayAlmostEqual(self.exp_cu[1].einsum_sequence([s]), diff) def test_get_strain_from_stress(self): strain = Strain.from_voigt([0.05, 0, 0, 0, 0, 0]) stress3 = self.exp_cu.calculate_stress(strain) strain_revert3 = self.exp_cu.get_strain_from_stress(stress3) self.assertArrayAlmostEqual(strain, strain_revert3, decimal=2) # fourth order stress4 = self.exp_cu_4.calculate_stress(strain) strain_revert4 = self.exp_cu_4.get_strain_from_stress(stress4) self.assertArrayAlmostEqual(strain, strain_revert4, decimal=2) def test_get_yield_stress(self): ys = self.exp_cu_4.get_yield_stress([1, 0, 0])
class ElasticTensorExpansionTest(PymatgenTest): def setUp(self): with open(os.path.join(test_dir, 'test_toec_data.json')) as f: self.data_dict = json.load(f) self.strains = [Strain(sm) for sm in self.data_dict['strains']] self.pk_stresses = [Stress(d) for d in self.data_dict['pk_stresses']] self.c2 = self.data_dict["C2_raw"] self.c3 = self.data_dict["C3_raw"] self.exp = ElasticTensorExpansion.from_voigt([self.c2, self.c3]) self.cu = Structure.from_spacegroup("Fm-3m", Lattice.cubic(3.623), ["Cu"], [[0]*3]) indices = [(0, 0), (0, 1), (3, 3)] values = [167.8, 113.5, 74.5] cu_c2 = ElasticTensor.from_values_indices(values, indices, structure=self.cu, populate=True) indices = [(0, 0, 0), (0, 0, 1), (0, 1, 2), (0, 3, 3), (0, 5, 5), (3, 4, 5)] values = [-1507., -965., -71., -7., -901., 45.] cu_c3 = Tensor.from_values_indices(values, indices, structure=self.cu, populate=True) self.exp_cu = ElasticTensorExpansion([cu_c2, cu_c3]) cu_c4 = Tensor.from_voigt(self.data_dict["Cu_fourth_order"]) self.exp_cu_4 = ElasticTensorExpansion([cu_c2, cu_c3, cu_c4]) warnings.simplefilter("ignore") def tearDown(self): warnings.resetwarnings() def test_init(self): cijkl = Tensor.from_voigt(self.c2) cijklmn = Tensor.from_voigt(self.c3) exp = ElasticTensorExpansion([cijkl, cijklmn]) from_voigt = ElasticTensorExpansion.from_voigt([self.c2, self.c3]) self.assertEqual(exp.order, 3) def test_from_diff_fit(self): exp = ElasticTensorExpansion.from_diff_fit(self.strains, self.pk_stresses) def test_calculate_stress(self): calc_stress = self.exp.calculate_stress(self.strains[0]) self.assertArrayAlmostEqual(self.pk_stresses[0], calc_stress, decimal=2) def test_energy_density(self): edensity = self.exp.energy_density(self.strains[0]) self.assertAlmostEqual(edensity, 1.36363099e-4) def test_gruneisen(self): # Get GGT ggt = self.exp_cu.get_ggt([1, 0, 0], [0, 1, 0]) self.assertArrayAlmostEqual( np.eye(3)*np.array([4.92080537, 4.2852349, -0.7147651]), ggt) # Get TGT tgt = self.exp_cu.get_tgt() self.assertArrayAlmostEqual(tgt, np.eye(3)*2.59631832) # Get heat capacity c0 = self.exp_cu.get_heat_capacity(0, self.cu, [1, 0, 0], [0, 1, 0]) self.assertEqual(c0, 0.0) c = self.exp_cu.get_heat_capacity(300, self.cu, [1, 0, 0], [0, 1, 0]) self.assertAlmostEqual(c, 8.285611958) # Get Gruneisen parameter gp = self.exp_cu.get_gruneisen_parameter() self.assertAlmostEqual(gp, 2.59631832) gpt = self.exp_cu.get_gruneisen_parameter(temperature=200, structure=self.cu) def test_thermal_expansion_coeff(self): #TODO get rid of duplicates alpha_dp = self.exp_cu.thermal_expansion_coeff(self.cu, 300, mode="dulong-petit") alpha_debye = self.exp_cu.thermal_expansion_coeff(self.cu, 300, mode="debye") alpha_comp = 5.9435148e-7 * np.ones((3, 3)) alpha_comp[np.diag_indices(3)] = 21.4533472e-06 self.assertArrayAlmostEqual(alpha_comp, alpha_debye) def test_get_compliance_expansion(self): ce_exp = self.exp_cu.get_compliance_expansion() et_comp = ElasticTensorExpansion(ce_exp) strain_orig = Strain.from_voigt([0.01, 0, 0, 0, 0, 0]) stress = self.exp_cu.calculate_stress(strain_orig) strain_revert = et_comp.calculate_stress(stress) self.assertArrayAlmostEqual(strain_orig, strain_revert, decimal=4) def test_get_effective_ecs(self): # Ensure zero strain is same as SOEC test_zero = self.exp_cu.get_effective_ecs(np.zeros((3, 3))) self.assertArrayAlmostEqual(test_zero, self.exp_cu[0]) s = np.zeros((3, 3)) s[0, 0] = 0.02 test_2percent = self.exp_cu.get_effective_ecs(s) diff = test_2percent - test_zero self.assertArrayAlmostEqual(self.exp_cu[1].einsum_sequence([s]), diff) def test_get_strain_from_stress(self): strain = Strain.from_voigt([0.05, 0, 0, 0, 0, 0]) stress3 = self.exp_cu.calculate_stress(strain) strain_revert3 = self.exp_cu.get_strain_from_stress(stress3) self.assertArrayAlmostEqual(strain, strain_revert3, decimal=2) # fourth order stress4 = self.exp_cu_4.calculate_stress(strain) strain_revert4 = self.exp_cu_4.get_strain_from_stress(stress4) self.assertArrayAlmostEqual(strain, strain_revert4, decimal=2) def test_get_yield_stress(self): ys = self.exp_cu_4.get_yield_stress([1, 0, 0])