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Default method of NAC is changed to that by Gonze et al

This commit is contained in:
Atsushi Togo 2018-04-21 17:27:25 +09:00
parent 8671dce52f
commit 24d2ac6c5a
1 changed files with 10 additions and 3 deletions
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13
phonopy/harmonic/dynamical_matrix.py
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@ -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)