Add tests for fc-calculator-options str for individually fc2 and fc3

test/conftest.py

@@ -226,28 +226,6 @@ def si_pbesol_111_222_fd(request):
     )
 
 
-@pytest.fixture(scope="session")
-def si_pbesol_111_222_alm_fd(request):
-    """Return Phono3py instance of Si 1x1x1.
-
-    * with symmetry
-    * full fc
-    * use alm for fc2 if available on test side
-
-    """
-    pytest.importorskip("alm")
-
-    yaml_filename = os.path.join(current_dir, "phono3py_params_Si-111-222.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_111_222_alm(request):
     """Return Phono3py instance of Si 1x1x1.
@@ -270,6 +248,28 @@ def si_pbesol_111_222_alm(request):
     )
 
 
+@pytest.fixture(scope="session")
+def si_pbesol_111_222_alm_fd(request):
+    """Return Phono3py instance of Si 1x1x1.
+
+    * with symmetry
+    * full fc
+    * use alm for fc2 if available on test side
+
+    """
+    pytest.importorskip("alm")
+
+    yaml_filename = os.path.join(current_dir, "phono3py_params_Si-111-222.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_111_222_fd_alm(request):
     """Return Phono3py instance of Si 1x1x1.
@@ -292,6 +292,78 @@ def si_pbesol_111_222_fd_alm(request):
     )
 
 
+@pytest.fixture(scope="session")
+def si_pbesol_111_222_alm_cutoff(request):
+    """Return Phono3py instance of Si 1x1x1.
+
+    * with symmetry
+    * full fc
+    * use alm if available on test side
+    * cutoff=3
+
+    """
+    pytest.importorskip("alm")
+
+    yaml_filename = os.path.join(current_dir, "phono3py_params_Si-111-222.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",
+        fc_calculator_options="cutoff = 3",
+        log_level=1,
+    )
+
+
+@pytest.fixture(scope="session")
+def si_pbesol_111_222_alm_cutoff_fc2(request):
+    """Return Phono3py instance of Si 1x1x1.
+
+    * with symmetry
+    * full fc
+    * use alm if available on test side
+    * cutoff=3 only for fc2
+
+    """
+    pytest.importorskip("alm")
+
+    yaml_filename = os.path.join(current_dir, "phono3py_params_Si-111-222.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",
+        fc_calculator_options="cutoff = 3|",
+        log_level=1,
+    )
+
+
+@pytest.fixture(scope="session")
+def si_pbesol_111_222_alm_cutoff_fc3(request):
+    """Return Phono3py instance of Si 1x1x1.
+
+    * with symmetry
+    * full fc
+    * use alm if available on test side
+    * cutoff=3 only for fc3
+
+    """
+    pytest.importorskip("alm")
+
+    yaml_filename = os.path.join(current_dir, "phono3py_params_Si-111-222.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",
+        fc_calculator_options="|cutoff = 3",
+        log_level=1,
+    )
+
+
 @pytest.fixture(scope="session")
 def nacl_pbe(request):
     """Return Phono3py instance of NaCl 2x2x2.

test/phonon3/test_fc3.py

@@ -213,6 +213,49 @@ def test_phonon_smat_fd_alm(si_pbesol_111_222_fd_alm: Phono3py):
     np.testing.assert_allclose(ph.fc2[0, 33], fc2_ref, atol=1e-6, rtol=0)
 
 
+def test_phonon_smat_alm_cutoff(si_pbesol_111_222_alm_cutoff: Phono3py):
+    """Test phonon smat and ALM with Si PBEsol 1x1x1-2x2x2 cutoff."""
+    ph = si_pbesol_111_222_alm_cutoff
+    np.testing.assert_allclose(ph.fc3[0, 1, 7], 0, atol=1e-6, rtol=0)
+    np.testing.assert_allclose(ph.fc2[0, 33], 0, atol=1e-6, rtol=0)
+
+
+def test_phonon_smat_alm_cutoff_fc2(si_pbesol_111_222_alm_cutoff_fc2: Phono3py):
+    """Test phonon smat and ALM with Si PBEsol 1x1x1-2x2x2 cutoff fc2."""
+    ph = si_pbesol_111_222_alm_cutoff_fc2
+    fc3_ref = [
+        [
+            [0.10725082, 0.0, 0.0],
+            [-0.04225275, -0.09187669, -0.1386571],
+            [0.04225275, -0.1386571, -0.09187669],
+        ],
+        [
+            [0.04225275, -0.09187669, -0.1386571],
+            [-0.17073504, 0.0, 0.0],
+            [-0.33192165, 0.02516976, 0.02516976],
+        ],
+        [
+            [-0.04225275, -0.1386571, -0.09187669],
+            [-0.33192165, -0.02516976, -0.02516976],
+            [-0.17073504, 0.0, 0.0],
+        ],
+    ]
+    np.testing.assert_allclose(ph.fc3[0, 1, 7], fc3_ref, atol=1e-6, rtol=0)
+    np.testing.assert_allclose(ph.fc2[0, 33], 0, atol=1e-6, rtol=0)
+
+
+def test_phonon_smat_alm_cutoff_fc3(si_pbesol_111_222_alm_cutoff_fc3: Phono3py):
+    """Test phonon smat and ALM with Si PBEsol 1x1x1-2x2x2 cutoff fc3."""
+    ph = si_pbesol_111_222_alm_cutoff_fc3
+    np.testing.assert_allclose(ph.fc3[0, 1, 7], 0, atol=1e-6, rtol=0)
+    fc2_ref = [
+        [-0.20333398, -0.0244225, -0.0244225],
+        [-0.0244225, -0.02219682, -0.024112],
+        [-0.0244225, -0.024112, -0.02219682],
+    ]
+    np.testing.assert_allclose(ph.fc2[0, 33], fc2_ref, atol=1e-6, rtol=0)
+
+
 @pytest.mark.parametrize("pinv_solver", ["numpy", "lapacke"])
 def test_fc3_lapacke_solver(si_pbesol_111: Phono3py, pinv_solver: str):
     """Test fc3 with Si PBEsol 1x1x1 using lapacke solver."""