diff --git a/phonopy/harmonic/dynamical_matrix.py b/phonopy/harmonic/dynamical_matrix.py index fbff77ea..4cbb8b42 100644 --- a/phonopy/harmonic/dynamical_matrix.py +++ b/phonopy/harmonic/dynamical_matrix.py @@ -256,6 +256,7 @@ class DynamicalMatrixNAC(DynamicalMatrix): symprec=1e-5) self._log_level = log_level + self._method = None # For the method by Gonze et al. self._Gonze_force_constants = None @@ -299,8 +300,16 @@ class DynamicalMatrixNAC(DynamicalMatrix): self._unit_conversion = nac_params['factor'] self._dielectric = np.array(nac_params['dielectric'], dtype='double', order='C') - if 'method' in nac_params and nac_params['method'] == 'gonze': + if 'method' not in nac_params: self._method = 'gonze' + elif nac_params['method'] == 'gonze': + self._method = 'gonze' + elif nac_params['method'] == 'wang': + self._method = 'wang' + else: + self._method = 'gonze' + + if self._method == 'gonze': if 'G_cutoff' in nac_params: self._G_cutoff = nac_params['G_cutoff'] else: @@ -312,8 +321,6 @@ class DynamicalMatrixNAC(DynamicalMatrix): exp_cutoff = 1e-10 GeG = self._G_cutoff ** 2 * np.trace(self._dielectric) / 3 self._Lambda = np.sqrt(- GeG / 4 / np.log(exp_cutoff)) - else: - self._method = 'wang' def make_Gonze_nac_dataset(self, verbose=False): self._G_list = self._get_G_list(self._G_cutoff)