diff --git a/emle/emle.py b/emle/emle.py index 797661b..813b94e 100644 --- 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) @@ -1462,7 +1462,7 @@ def _sire_callback(self, atomic_numbers, charges_mm, xyz_qm, xyz_mm): 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)