/dports/science/py-phono3py/phono3py-1.22.3/phono3py/other/ |
H A D | isotope.py | 91 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 …]
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/dports/science/py-phonopy/phonopy-2.11.0/phonopy/phonon/ |
H A D | mesh.py | 102 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 …]
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H A D | thermal_properties.py | 83 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 …]
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H A D | moment.py | 43 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],
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H A D | tetrahedron_mesh.py | 192 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,
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H A D | qpoints.py | 91 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')
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H A D | dos.py | 219 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,
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/dports/science/phonopy/phonopy-2.11.0/phonopy/phonon/ |
H A D | mesh.py | 102 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 …]
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H A D | thermal_properties.py | 83 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 …]
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H A D | moment.py | 43 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],
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H A D | tetrahedron_mesh.py | 192 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,
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H A D | qpoints.py | 91 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')
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H A D | dos.py | 219 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,
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/dports/science/py-phono3py/phono3py-1.22.3/phono3py/phonon3/ |
H A D | joint_dos.py | 104 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
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H A D | interaction.py | 108 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 …]
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H A D | imag_self_energy.py | 355 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 …]
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H A D | collision_matrix.py | 65 self._frequencies = None 132 self._frequencies, self._eigenvectors, _ = self._pp.get_phonons() 152 self._frequencies, 167 self._frequencies, 228 freqs = self._frequencies[gp2]
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H A D | real_self_energy.py | 249 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]
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H A D | gruneisen.py | 147 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)
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/dports/science/py-phonopy/phonopy-2.11.0/phonopy/gruneisen/ |
H A D | thermal_properties.py | 54 self._frequencies = gruneisen_mesh.get_frequencies() 94 return self._frequencies * ( 99 return self._frequencies * (
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H A D | mesh.py | 76 self._frequencies = np.sqrt( 101 return self._frequencies 151 self._frequencies): 179 w.create_dataset('frequency', data=self._frequencies) 191 self._frequencies.T)):
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/dports/science/phonopy/phonopy-2.11.0/phonopy/gruneisen/ |
H A D | thermal_properties.py | 54 self._frequencies = gruneisen_mesh.get_frequencies() 94 return self._frequencies * ( 99 return self._frequencies * (
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H A D | mesh.py | 76 self._frequencies = np.sqrt( 101 return self._frequencies 151 self._frequencies): 179 w.create_dataset('frequency', data=self._frequencies) 191 self._frequencies.T)):
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/dports/science/py-phonopy/phonopy-2.11.0/phonopy/unfolding/ |
H A D | core.py | 126 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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/dports/science/phonopy/phonopy-2.11.0/phonopy/unfolding/ |
H A D | core.py | 126 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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