From 335e9dd73fce00d9112f1a8e46ef69fad77049b9 Mon Sep 17 00:00:00 2001
From: Alex Izvorski <alex@genesistherapeutics.ai>
Date: Fri, 26 Jul 2024 08:58:01 -0700
Subject: [PATCH] pass lattice vectors if pyscf object has them

---
 python/dftd3/pyscf.py | 8 ++++++++
 1 file changed, 8 insertions(+)

diff --git a/python/dftd3/pyscf.py b/python/dftd3/pyscf.py
index 1d851fe7..6259482d 100644
--- 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: