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Searched refs:_frequencies (Results 1 – 25 of 56) sorted by relevance

123

/dports/science/py-phono3py/phono3py-1.22.3/phono3py/other/
H A Disotope.py91 self._frequencies = None
178 self._frequencies = frequencies
217 self._frequencies,
226 self._frequencies,
269 self._frequencies,
281 self._frequencies,
287 thm.run(self._frequencies[self._grid_point,
302 f0 = self._frequencies[self._grid_point][bi]
323 self._frequencies,
336 self._frequencies,
[all …]
/dports/science/py-phonopy/phonopy-2.11.0/phonopy/phonon/
H A Dmesh.py102 self._frequencies = None
215 if self._frequencies is None:
230 return self._frequencies[i], None
232 return self._frequencies[i], self._eigenvectors[i]
241 if self._frequencies is None:
243 return self._frequencies
259 if self._frequencies is None:
268 if self._frequencies is None:
281 w.create_dataset('frequency', data=self._frequencies)
313 for j, freq in enumerate(self._frequencies[i]):
[all …]
H A Dthermal_properties.py83 self._frequencies = np.array(mesh.frequencies[:, bi],
89 self._frequencies = mesh.frequencies
93 self._frequencies = abs(self._frequencies)
94 self._frequencies = np.array(self._frequencies,
97 self._num_modes = self._frequencies.shape[1] * self._weights.sum()
99 self._weights * (self._frequencies >
126 for freqs, w in zip(self._frequencies, self._weights):
131 t_property = np.zeros(len(self._frequencies[0]), dtype='double')
132 for freqs, eigvecs2, w in zip(self._frequencies,
317 self._frequencies,
[all …]
H A Dmoment.py43 self._frequencies = frequencies
68 self._fmax = np.max(self._frequencies) + tolerance
82 for freq in self._frequencies[i]:
89 moment = np.zeros(self._frequencies.shape[1], dtype='double')
92 for freq, eigvec in zip(self._frequencies[i],
H A Dtetrahedron_mesh.py192 self._frequencies = frequencies
254 max_frequency = np.amax(self._frequencies)
255 min_frequency = np.amin(self._frequencies)
263 num_band = self._frequencies.shape[1]
287 self._frequencies,
H A Dqpoints.py91 self._frequencies = None
98 return self._frequencies
132 w.create_dataset('frequency', data=self._frequencies)
166 for j, freq in enumerate(self._frequencies[i]):
213 self._frequencies = np.array(frequencies, dtype='double', order='C')
H A Ddos.py219 self._frequencies = mesh_object.frequencies
224 self._frequencies,
260 f_min = self._frequencies.min()
261 f_max = self._frequencies.max()
395 self._frequencies,
402 self._weights, self._smearing_function.calc(self._frequencies - f))
423 num_atom = self._frequencies.shape[1] // 3
513 amplitudes = self._smearing_function.calc(self._frequencies - freq)
536 self._frequencies,
/dports/science/phonopy/phonopy-2.11.0/phonopy/phonon/
H A Dmesh.py102 self._frequencies = None
215 if self._frequencies is None:
230 return self._frequencies[i], None
232 return self._frequencies[i], self._eigenvectors[i]
241 if self._frequencies is None:
243 return self._frequencies
259 if self._frequencies is None:
268 if self._frequencies is None:
281 w.create_dataset('frequency', data=self._frequencies)
313 for j, freq in enumerate(self._frequencies[i]):
[all …]
H A Dthermal_properties.py83 self._frequencies = np.array(mesh.frequencies[:, bi],
89 self._frequencies = mesh.frequencies
93 self._frequencies = abs(self._frequencies)
94 self._frequencies = np.array(self._frequencies,
97 self._num_modes = self._frequencies.shape[1] * self._weights.sum()
99 self._weights * (self._frequencies >
126 for freqs, w in zip(self._frequencies, self._weights):
131 t_property = np.zeros(len(self._frequencies[0]), dtype='double')
132 for freqs, eigvecs2, w in zip(self._frequencies,
317 self._frequencies,
[all …]
H A Dmoment.py43 self._frequencies = frequencies
68 self._fmax = np.max(self._frequencies) + tolerance
82 for freq in self._frequencies[i]:
89 moment = np.zeros(self._frequencies.shape[1], dtype='double')
92 for freq, eigvec in zip(self._frequencies[i],
H A Dtetrahedron_mesh.py192 self._frequencies = frequencies
254 max_frequency = np.amax(self._frequencies)
255 min_frequency = np.amin(self._frequencies)
263 num_band = self._frequencies.shape[1]
287 self._frequencies,
H A Dqpoints.py91 self._frequencies = None
98 return self._frequencies
132 w.create_dataset('frequency', data=self._frequencies)
166 for j, freq in enumerate(self._frequencies[i]):
213 self._frequencies = np.array(frequencies, dtype='double', order='C')
H A Ddos.py219 self._frequencies = mesh_object.frequencies
224 self._frequencies,
260 f_min = self._frequencies.min()
261 f_max = self._frequencies.max()
395 self._frequencies,
402 self._weights, self._smearing_function.calc(self._frequencies - f))
423 num_atom = self._frequencies.shape[1] // 3
513 amplitudes = self._smearing_function.calc(self._frequencies - freq)
536 self._frequencies,
/dports/science/py-phono3py/phono3py-1.22.3/phono3py/phonon3/
H A Djoint_dos.py104 self._frequencies = None
145 return self._frequencies, self._eigenvectors, self._phonon_done
221 self._frequencies,
245 max_phonon_freq = np.max(self._frequencies)
261 freqs = self._frequencies[self._triplets_at_q[:, 1:]]
300 f_max = np.max(self._frequencies) * 2
309 f1 = self._frequencies[vertices[0], i]
310 f2 = self._frequencies[vertices[1], j]
369 self._frequencies = np.zeros((num_grid, num_band), dtype='double')
370 itemsize = self._frequencies.itemsize
H A Dinteraction.py108 self._frequencies = None
248 return self._frequencies, self._eigenvectors, self._phonon_done
405 if np.sum(self._frequencies[0] < self._cutoff_frequency) < 3:
406 for i, f in enumerate(self._frequencies[0, :3]):
408 self._frequencies[0, i] = 0
429 self._frequencies[:] = frequencies
482 self._frequencies,
501 self._frequencies,
519 self._frequencies,
537 self._frequencies,
[all …]
H A Dimag_self_energy.py355 self._frequencies = None
413 f_points = self._frequencies[self._grid_point][bi]
567 self._frequencies,
592 self._frequencies,
613 self._frequencies,
646 self._frequencies,
664 freqs = self._frequencies[self._triplets_at_q[:, [1, 2]]]
671 f1 = self._frequencies[tp[1]][j]
672 f2 = self._frequencies[tp[2]][k]
705 f1 = self._frequencies[tp[1]][j]
[all …]
H A Dcollision_matrix.py65 self._frequencies = None
132 self._frequencies, self._eigenvectors, _ = self._pp.get_phonons()
152 self._frequencies,
167 self._frequencies,
228 freqs = self._frequencies[gp2]
H A Dreal_self_energy.py249 self._frequencies = None
279 (self._frequencies,
291 freqs = self._frequencies[self._grid_point]
373 self._frequencies,
386 freqs = self._frequencies[triplet]
411 self._frequencies,
426 freqs = self._frequencies[triplet]
H A Dgruneisen.py147 self._frequencies = None
158 self._frequencies) = self._calculate_band_paths()
161 self._frequencies) = self._calculate_at_qpoints(self._qpoints)
221 self._frequencies)):
241 self._frequencies):
274 w.create_dataset('frequency', data=self._frequencies)
/dports/science/py-phonopy/phonopy-2.11.0/phonopy/gruneisen/
H A Dthermal_properties.py54 self._frequencies = gruneisen_mesh.get_frequencies()
94 return self._frequencies * (
99 return self._frequencies * (
H A Dmesh.py76 self._frequencies = np.sqrt(
101 return self._frequencies
151 self._frequencies):
179 w.create_dataset('frequency', data=self._frequencies)
191 self._frequencies.T)):
/dports/science/phonopy/phonopy-2.11.0/phonopy/gruneisen/
H A Dthermal_properties.py54 self._frequencies = gruneisen_mesh.get_frequencies()
94 return self._frequencies * (
99 return self._frequencies * (
H A Dmesh.py76 self._frequencies = np.sqrt(
101 return self._frequencies
151 self._frequencies):
179 w.create_dataset('frequency', data=self._frequencies)
191 self._frequencies.T)):
/dports/science/py-phonopy/phonopy-2.11.0/phonopy/unfolding/
H A Dcore.py126 self._frequencies = None
169 self._frequencies = np.zeros_like(self._unfolding_weights)
187 return self._frequencies
253 self._frequencies[self._q_count] = qpt['frequencies'][0]
/dports/science/phonopy/phonopy-2.11.0/phonopy/unfolding/
H A Dcore.py126 self._frequencies = None
169 self._frequencies = np.zeros_like(self._unfolding_weights)
187 return self._frequencies
253 self._frequencies[self._q_count] = qpt['frequencies'][0]

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