Add a minimum test for ALM fc_calculator

.github/workflows/phono3py-pytest-conda.yml

@@ -26,7 +26,7 @@ jobs:
     - name: Install dependencies
       run: |
         conda install --yes -c conda-forge python=${{ matrix.python-version }}
-        conda install --yes -c conda-forge matplotlib-base pyyaml openblas libgfortran gcc_linux-64 gxx_linux-64 h5py scipy pytest codecov pytest-cov spglib
+        conda install --yes -c conda-forge matplotlib-base pyyaml openblas libgfortran gcc_linux-64 gxx_linux-64 h5py scipy pytest codecov pytest-cov spglib alm
         pip install https://github.com/phonopy/phonopy/archive/develop.zip --user
     - name: Set up phono3py
       run: |

test/conftest.py

@@ -131,6 +131,28 @@ def si_pbesol_111(request):
     )
 
 
+@pytest.fixture(scope="session")
+def si_pbesol_111_alm(request):
+    """Return Phono3py instance of Si 1x1x1.
+
+    * with symmetry
+    * full fc
+    * use alm if available on test side
+
+    """
+    pytest.importorskip("alm")
+
+    yaml_filename = os.path.join(current_dir, "phono3py_params_Si111.yaml")
+    enable_v2 = request.config.getoption("--v1")
+    return phono3py.load(
+        yaml_filename,
+        store_dense_gp_map=enable_v2,
+        store_dense_svecs=enable_v2,
+        fc_calculator="alm",
+        log_level=1,
+    )
+
+
 @pytest.fixture(scope="session")
 def si_pbesol_iterha_111():
     """Return Phono3py instance of Si 1x1x1.

test/phonon3/test_fc3.py

@@ -19,3 +19,50 @@ def test_cutoff_fc3_zero(nacl_pbe):
     cutoff_fc3_by_zero(fc3, ph.supercell, 5)
     abs_delta = np.abs(ph.fc3 - fc3).sum()
     assert np.abs(5259.2234163 - abs_delta) < 1e-3
+
+
+def test_fc3(si_pbesol_111):
+    """Test fc3 with Si PBEsol 1x1x1."""
+    ph = si_pbesol_111
+    fc3_ref = [
+        [
+            [0.10725082233071165, -3.17309835814091e-17, 9.184999404573031e-17],
+            [0.008964145692710241, -0.14304691148751, -0.13849893745060796],
+            [-0.008964145692710304, -0.13849893745060804, -0.14304691148750995],
+        ],
+        [
+            [-0.008964145692710266, -0.14304691148750992, -0.13849893745060804],
+            [-0.03394571572679527, -1.5305320668253703e-17, -2.419577848263484e-17],
+            [-0.3317461672212566, -0.026002572441157376, -0.026002572441157404],
+        ],
+        [
+            [0.008964145692710323, -0.13849893745060782, -0.14304691148750995],
+            [-0.3317461672212566, 0.026002572441157404, 0.026002572441157387],
+            [-0.033945715726795195, -1.4289784633358948e-16, 1.3426036902612163e-17],
+        ],
+    ]
+    np.testing.assert_allclose(ph.fc3[0, 1, 7], fc3_ref, atol=1e-8, rtol=0)
+
+
+# @pytest.mark.skipif(not FC_CALCULATOR_ALM_AVAILABLE, reason="not found ALM package")
+def test_fc3_alm(si_pbesol_111_alm):
+    """Test fc3 with Si PBEsol 1x1x1 calcualted using ALM."""
+    ph = si_pbesol_111_alm
+    fc3_ref = [
+        [
+            [0.10725082233069763, 0.0, 0.0],
+            [-0.04225274805794354, -0.09187668739926935, -0.13865710308133664],
+            [0.04225274805794354, -0.13865710308133664, -0.09187668739926935],
+        ],
+        [
+            [0.04225274805794354, -0.09187668739926935, -0.13865710308133664],
+            [-0.17073503897042558, 0.0, 0.0],
+            [-0.33192165463027573, 0.02516976132993421, 0.02516976132993421],
+        ],
+        [
+            [-0.04225274805794354, -0.13865710308133664, -0.09187668739926935],
+            [-0.33192165463027573, -0.02516976132993421, -0.02516976132993421],
+            [-0.17073503897042558, 0.0, 0.0],
+        ],
+    ]
+    np.testing.assert_allclose(ph.fc3[0, 1, 7], fc3_ref, atol=1e-8, rtol=0)