Add support for gas phase simulations using sire-emle.

chemle · May 20, 2024 · f7a9fa4 · f7a9fa4
1 parent 403e8e2
commit f7a9fa4
Showing 1 changed file with 8 additions and 0 deletions.
diff --git a/emle/calculator.py b/emle/calculator.py
@@ -1813,6 +1813,14 @@ def _sire_callback(self, atomic_numbers, charges_mm, xyz_qm, xyz_mm):
             E_vac += delta_E
             grad_vac += delta_grad
 
+        # If there are no point charges, then just return the in vacuo energy and forces.
+        if len(charges_mm) == 0:
+            return (
+                E_vac.item() * _HARTREE_TO_KJ_MOL,
+                (-grad_vac * _HARTREE_TO_KJ_MOL * _NANOMETER_TO_BOHR).tolist(),
+                [],
+            )
+
         # Convert units.
         xyz_qm_bohr = xyz_qm * _ANGSTROM_TO_BOHR
         xyz_mm_bohr = xyz_mm * _ANGSTROM_TO_BOHR