Added tests of smallest vectors and cutoff fc3

test/conftest.py

@@ -75,6 +75,27 @@ def nacl_pbe():
     return phono3py.load(yaml_filename, log_level=1)
 
 
+@pytest.fixture(scope='session')
+def nacl_pbe_cutoff_fc3():
+    yaml_filename = os.path.join(current_dir,
+                                 "phono3py_params_NaCl222.yaml.xz")
+    ph3 = phono3py.load(yaml_filename, log_level=1)
+    forces = ph3.forces
+    ph3.generate_displacements(cutoff_pair_distance=5)
+    dataset = ph3.dataset
+    dataset['first_atoms'][0]['forces'] = forces[0]
+    dataset['first_atoms'][1]['forces'] = forces[0]
+    count = 2
+    for first_atoms in dataset['first_atoms']:
+        for second_atoms in first_atoms['second_atoms']:
+            assert second_atoms['id'] == count + 1
+            second_atoms['forces'] = forces[count]
+            count += 1
+    ph3.dataset = dataset
+    ph3.produce_fc3(symmetrize_fc3r=True)
+    return ph3
+
+
 @pytest.fixture(scope='session')
 def aln_lda():
     yaml_filename = os.path.join(current_dir,

test/phonon3/test_displacements.py

@@ -1,5 +1,22 @@
 import phono3py
 import numpy as np
+from phono3py.phonon3.displacement_fc3 import get_equivalent_smallest_vectors
+
+
+distances_NaCl = [
+    0.0000000, 5.6903015, 5.6903015, 8.0473015, 5.6903015,
+    8.0473015, 8.0473015, 9.8558913, 4.0236508, 6.9691675,
+    4.0236508, 6.9691675, 4.0236508, 6.9691675, 4.0236508,
+    6.9691675, 4.0236508, 4.0236508, 6.9691675, 6.9691675,
+    4.0236508, 4.0236508, 6.9691675, 6.9691675, 4.0236508,
+    4.0236508, 4.0236508, 4.0236508, 6.9691675, 6.9691675,
+    6.9691675, 6.9691675, 4.9279456, 4.9279456, 4.9279456,
+    4.9279456, 4.9279456, 4.9279456, 4.9279456, 4.9279456,
+    2.8451507, 2.8451507, 6.3619505, 6.3619505, 6.3619505,
+    6.3619505, 8.5354522, 8.5354522, 2.8451507, 6.3619505,
+    2.8451507, 6.3619505, 6.3619505, 8.5354522, 6.3619505,
+    8.5354522, 2.8451507, 6.3619505, 6.3619505, 8.5354522,
+    2.8451507, 6.3619505, 6.3619505, 8.5354522]
 
 
 def test_agno2(agno2_cell):
@@ -39,3 +56,26 @@ def test_nacl_pbe(nacl_pbe):
     # print("".join(["%d, " % i for i in np.array(pairs).ravel()]))
 
     np.testing.assert_equal(pairs_ref, np.array(pairs).ravel())
+
+
+def test_get_equivalent_smallest_vectors(nacl_pbe):
+    ph = nacl_pbe
+    distances = []
+    for i in range(len(ph.supercell)):
+        vec = get_equivalent_smallest_vectors(
+            i, 0, ph.supercell, 1e-5)
+        if vec.ndim == 2:
+            vec = vec[0]
+        distances.append(np.linalg.norm(np.dot(vec, ph.supercell.cell)))
+
+    # _show(distances)
+    np.testing.assert_allclose(distances_NaCl, distances, rtol=0, atol=1e-6)
+
+
+
+
+def _show(vals):
+    for i, v in enumerate(vals):
+        print("%.7f, " % v, end="")
+        if (i + 1) % 5 == 0:
+            print("")

test/phonon3/test_fc3.py

@@ -0,0 +1,17 @@
+import numpy as np
+from phono3py.phonon3.fc3 import cutoff_fc3_by_zero
+
+
+def test_cutoff_fc3(nacl_pbe_cutoff_fc3, nacl_pbe):
+    fc3_cut = nacl_pbe_cutoff_fc3.fc3
+    fc3 = nacl_pbe.fc3
+    abs_delta = np.abs(fc3_cut - fc3).sum()
+    assert np.abs(1894.2058837 - abs_delta) < 1e-3
+
+
+def test_cutoff_fc3_zero(nacl_pbe):
+    ph = nacl_pbe
+    fc3 = ph.fc3.copy()
+    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