Ensure fc has full shape.

phonopy · Aug 19, 2024 · 1001bf9 · 1001bf9
1 parent 4be4f05
commit 1001bf9
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Showing 2 changed files with 23 additions and 4 deletions.
diff --git a/src/phelel/api_phelel.py b/src/phelel/api_phelel.py
@@ -400,6 +400,7 @@ def run_derivatives(self, phe_input: PhelelDataset):
         Note
         ----
         After calculation, temporary raw data may be deleted.
+        Force constants are created to have full matrix shape.
 
         """
         if self._fft_mesh is None:
@@ -417,10 +418,16 @@ def run_derivatives(self, phe_input: PhelelDataset):
 
         if phe_input.phonon_dataset is not None:
             self._prepare_phonon(
-                dataset=phe_input.phonon_dataset, forces=phe_input.forces
+                dataset=phe_input.phonon_dataset,
+                forces=phe_input.forces,
+                calculate_full_force_constants=True,
             )
         else:
-            self._prepare_phonon(dataset=self._dataset, forces=phe_input.forces)
+            self._prepare_phonon(
+                dataset=self._dataset,
+                forces=phe_input.forces,
+                calculate_full_force_constants=True,
+            )
         self._dVdu.run(loc_pots[0], loc_pots[1:], self._dataset["first_atoms"])
         self._dDijdu.run(
             Dijs[0],

diff --git a/test/interface/vasp/test_derivatives.py b/test/interface/vasp/test_derivatives.py
@@ -60,10 +60,16 @@ def test_read_files_C111():
 
 
 def test_create_derivatives_C111():
-    """Test creating derivatives with C-1x1x1."""
+    """Test creating derivatives with C-1x1x1.
+
+    Check force constants have the full matrix shape.
+
+    """
     phelel = _get_phelel_C111("phelel_disp_C111.yaml")
     dir_names = [cwd / "C111_disp-000", cwd / "C111_disp-001"]
     create_derivatives(phelel, dir_names, subtract_rfs=True, log_level=1)
+    fc = phelel.force_constants
+    assert fc.shape[0] == fc.shape[1]
 
 
 def test_read_files_C111_ncl():
@@ -74,10 +80,16 @@ def test_read_files_C111_ncl():
 
 
 def test_create_derivatives_C111_ncl():
-    """Test creating derivatives with non-collinear case of C-1x1x1."""
+    """Test creating derivatives with non-collinear case of C-1x1x1.
+
+    Check force constants have the full matrix shape.
+
+    """
     phelel = _get_phelel_C111("phelel_disp_C111.yaml")
     dir_names = [cwd / "C111-ncl_disp-000", cwd / "C111-ncl_disp-001"]
     create_derivatives(phelel, dir_names, subtract_rfs=True, log_level=1)
+    fc = phelel.force_constants
+    assert fc.shape[0] == fc.shape[1]
 
 
 def _get_phelel_C111(phelel_yaml_filename: str) -> Phelel: