Fix order of primitive basis for get_magnetic_symmetry

spglib · Dec 5, 2023 · 6bbcb7d · 6bbcb7d
1 parent 82c2a22
commit 6bbcb7d
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Showing 2 changed files with 42 additions and 2 deletions.
diff --git a/python/spglib/spglib.py b/python/spglib/spglib.py
@@ -315,7 +315,9 @@ def get_magnetic_symmetry(
             "translations": np.array(translations[:num_sym], dtype="double", order="C"),
             "time_reversals": time_reversals,
             "equivalent_atoms": equivalent_atoms,
-            "primitive_lattice": primitive_lattice,
+            "primitive_lattice": np.array(
+                np.transpose(primitive_lattice), dtype="double", order="C"
+            ),
         }
 
 

diff --git a/test/functional/python/test_magnetic_dataset.py b/test/functional/python/test_magnetic_dataset.py
@@ -2,7 +2,11 @@
 
 import numpy as np
 
-from spglib import get_magnetic_symmetry_dataset, get_symmetry_dataset
+from spglib import (
+    get_magnetic_symmetry,
+    get_magnetic_symmetry_dataset,
+    get_symmetry_dataset,
+)
 
 
 class TestMagneticDataset(unittest.TestCase):
@@ -621,6 +625,40 @@ def test_std_rotation(self):
         assert np.allclose(dataset_msg["transformation_matrix"], np.eye(3))
         assert np.allclose(dataset_msg["std_rotation_matrix"], rigid_rotation.T)
 
+    def test_primitive_lattice(self):
+        # https://github.com/spglib/spglib/issues/370
+        lattice = np.array(
+            [
+                [10.6949, 0, 0],
+                [0, 6.2875, 0],
+                [0, 0, 5.056],
+            ]
+        )
+        positions = np.array(
+            [
+                [0.0, 0.0, 0.0],
+                [0.5, 0.0, 0.5],
+                [0.5, 0.5, 0.5],
+                [0.0, 0.5, 0.0],
+            ]
+        )
+        numbers = [0, 0, 0, 0]
+        magmoms = np.array(
+            [
+                [3.0, 0.4, 0.0],
+                [-3.0, -0.4, 0.0],
+                [-3.0, 0.4, 0.0],
+                [3.0, -0.4, 0.0],
+            ]
+        )
+        primitive_lattice1 = get_magnetic_symmetry_dataset(
+            (lattice, positions, numbers, magmoms)
+        )["primitive_lattice"]
+        primitive_lattice2 = get_magnetic_symmetry(
+            (lattice, positions, numbers, magmoms)
+        )["primitive_lattice"]
+        assert np.allclose(primitive_lattice1, primitive_lattice2)
+
 
 if __name__ == "__main__":
     suite = unittest.TestLoader().loadTestsFromTestCase(TestMagneticDataset)