Add AlN test

phonopy · Feb 22, 2021 · 86cec59 · 86cec59
1 parent 0eef874
commit 86cec59
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Showing 4 changed files with 46 additions and 5 deletions.
diff --git a/phono3py/cui/load.py b/phono3py/cui/load.py
@@ -502,10 +502,11 @@ def set_dataset_and_force_constants(
                                    name='fc2')
 
     # Cases that dataset is in phono3py.yaml but not forces.
-    if (ph3py_yaml is not None and ph3py_yaml.dataset is not None):
-        ph3py.dataset = ph3py_yaml.dataset
-    if (ph3py_yaml is not None and ph3py_yaml.phonon_dataset is not None):
-        ph3py.phonon_dataset = ph3py_yaml.phonon_dataset
+    if ph3py.dataset is None:
+        if (ph3py_yaml is not None and ph3py_yaml.dataset is not None):
+            ph3py.dataset = ph3py_yaml.dataset
+        if (ph3py_yaml is not None and ph3py_yaml.phonon_dataset is not None):
+            ph3py.phonon_dataset = ph3py_yaml.phonon_dataset
 
     return read_fc
 

diff --git a/test/conftest.py b/test/conftest.py
@@ -51,3 +51,10 @@ def nacl_pbe():
     yaml_filename = os.path.join(current_dir,
                                  "phono3py_params_NaCl222.yaml.xz")
     return phono3py.load(yaml_filename, log_level=1)
+
+
+@pytest.fixture(scope='session')
+def aln_lda():
+    yaml_filename = os.path.join(current_dir,
+                                 "phono3py_params_AlN332.yaml.xz")
+    return phono3py.load(yaml_filename, log_level=1)
diff --git a/test/phono3py_params_AlN332.yaml.xz b/test/phono3py_params_AlN332.yaml.xz
diff --git a/test/phonon3/test_kappa_RTA.py b/test/phonon3/test_kappa_RTA.py
@@ -4,8 +4,13 @@
 si_pbesol_kappa_RTA_with_sigmas = [109.6985, 109.6985, 109.6985, 0, 0, 0]
 si_pbesol_kappa_RTA_iso = [96.92419, 96.92419, 96.92419, 0, 0, 0]
 si_pbesol_kappa_RTA_with_sigmas_iso = [96.03248, 96.03248, 96.03248, 0, 0, 0]
+nacl_pbe_kappa_RTA = [7.72798252, 7.72798252, 7.72798252, 0, 0, 0]
+nacl_pbe_kappa_RTA_with_sigma = [7.71913708, 7.71913708, 7.71913708, 0, 0, 0]
 
 
+aln_lda_kappa_RTA = [203.304059, 203.304059, 213.003125, 0, 0, 0]
+aln_lda_kappa_RTA_with_sigmas = [213.820000, 213.820000, 224.800121, 0, 0, 0]
+
 def test_kappa_RTA_si(si_pbesol):
     kappa = _get_kappa(si_pbesol, [9, 9, 9]).ravel()
     np.testing.assert_allclose(si_pbesol_kappa_RTA, kappa, atol=0.5)
@@ -50,10 +55,38 @@ def test_kappa_RTA_si_compact_fc(si_pbesol_compact_fc):
     np.testing.assert_allclose(si_pbesol_kappa_RTA, kappa, atol=0.5)
 
 
+def test_kappa_RTA_nacl(nacl_pbe):
+    kappa = _get_kappa(nacl_pbe, [9, 9, 9]).ravel()
+    np.testing.assert_allclose(nacl_pbe_kappa_RTA, kappa, atol=0.5)
+
+
+def test_kappa_RTA_nacl_with_sigma(nacl_pbe):
+    nacl_pbe.sigmas = [0.1, ]
+    nacl_pbe.sigma_cutoff = 3
+    kappa = _get_kappa(nacl_pbe, [9, 9, 9]).ravel()
+    np.testing.assert_allclose(nacl_pbe_kappa_RTA_with_sigma, kappa, atol=0.5)
+    nacl_pbe.sigmas = None
+    nacl_pbe.sigma_cutoff = None
+
+
+def test_kappa_RTA_aln(aln_lda):
+    kappa = _get_kappa(aln_lda, [7, 7, 5]).ravel()
+    np.testing.assert_allclose(aln_lda_kappa_RTA, kappa, atol=0.5)
+
+
+def test_kappa_RTA_aln_with_sigma(aln_lda):
+    aln_lda.sigmas = [0.1, ]
+    aln_lda.sigma_cutoff = 3
+    kappa = _get_kappa(aln_lda, [7, 7, 5]).ravel()
+    np.testing.assert_allclose(aln_lda_kappa_RTA_with_sigmas, kappa, atol=0.5)
+    aln_lda.sigmas = None
+    aln_lda.sigma_cutoff = None
+
+
 def _get_kappa(ph3, mesh, is_isotope=False, is_full_pp=False):
     ph3.mesh_numbers = mesh
     ph3.init_phph_interaction()
     ph3.run_thermal_conductivity(temperatures=[300, ],
                                  is_isotope=is_isotope,
-                                 is_full_pp=True)
+                                 is_full_pp=is_full_pp)
     return ph3.thermal_conductivity.kappa