pass lattice vectors if pyscf object has them

dftd3 · Jul 26, 2024 · 335e9dd · 335e9dd
1 parent a13813a
commit 335e9dd
Showing 1 changed file with 8 additions and 0 deletions.
diff --git a/python/dftd3/pyscf.py b/python/dftd3/pyscf.py
@@ -220,9 +220,17 @@ def kernel(self) -> Tuple[float, np.ndarray]:
         """
         mol = self.mol
 
+        lattice = None
+        periodic = None
+        if callable(getattr(mol, 'lattice_vectors')):
+            lattice = mol.lattice_vectors()
+            periodic = np.array([True,True,True], dtype=bool)
+
         disp = DispersionModel(
             np.array([gto.charge(mol.atom_symbol(ia)) for ia in range(mol.natm)]),
             mol.atom_coords(),
+            lattice=lattice,
+            periodic=periodic,
         )
 
         if self.param is not None: