Avoid division.

chemle · Nov 24, 2023 · 9790399 · 9790399
1 parent cd6a998
commit 9790399
Showing 1 changed file with 1 addition and 1 deletion.
diff --git a/emle/emle.py b/emle/emle.py
@@ -1105,7 +1105,7 @@ def run(self, path=None):
         xyz_mm_bohr = xyz_mm * ANGSTROM_TO_BOHR
 
         mol_soap, dsoap_dxyz = self._get_soap(atomic_numbers, xyz_qm, gradient=True)
-        dsoap_dxyz_qm_bohr = dsoap_dxyz / ANGSTROM_TO_BOHR
+        dsoap_dxyz_qm_bohr = dsoap_dxyz * BOHR_TO_ANGSTROM
 
         s, ds_dsoap = self._get_s(mol_soap, self._species_id, gradient=True)
         chi, dchi_dsoap = self._get_chi(mol_soap, self._species_id, gradient=True)