diff --git a/mala/targets/ldos.py b/mala/targets/ldos.py index b1701944f..11206669a 100644 --- a/mala/targets/ldos.py +++ b/mala/targets/ldos.py @@ -1362,9 +1362,9 @@ def get_atomic_forces(self, ldos_data=None, dos_data=None, d_n_d_mu = np.dot(ldos_data, d_f01_d_mu) d_E_h_d_mu = np.dot(d_E_h_d_n[:,0], d_n_d_mu) d_mu_d_d = np.zeros_like(ldos_data) - d_mu_d_d[:] = (-1.0) * (d_n_d_d*self.voxel.volume) - d_mu_d_d /= (self._density_of_states_calculator. - d_number_of_electrons_d_mu) + d_mu_d_d[:] = (d_n_d_d*self.voxel.volume) + d_mu_d_d /= (-1.0) * (self._density_of_states_calculator. + d_number_of_electrons_d_mu) d_E_d_n = d_E_h_d_n * d_n_d_d + d_E_h_d_mu * d_mu_d_d d_E_d_d += d_E_d_n