mirror of https://github.com/phonopy/phonopy.git
Minor update
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@ -626,7 +626,7 @@ def write_frequency_shift(gp,
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fst_filename += ".dat"
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w = open(fst_filename, 'w')
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for v, t in zip(delta.sum(axis=1) * 2 / delta.shape[1], temperatures):
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for v, t in zip(delta.sum(axis=1) / delta.shape[1], temperatures):
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w.write("%15.7f %20.15e\n" % (t, v))
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w.close()
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@ -60,7 +60,7 @@ class FrequencyShift:
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mesh = self._interaction.get_mesh_numbers()
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num_grid = np.prod(mesh)
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# Unit to THz of Gamma
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# Unit to THz of Delta
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self._unit_conversion = ((Hbar * EV) ** 3 / 36 / 8
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* EV ** 2 / Angstrom ** 6
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/ (2 * np.pi * THz) ** 3
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@ -63,7 +63,7 @@ class FrequencyShift:
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self._frequency_shifts = None
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# Unit to THz of Gamma
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# Unit to THz of Delta
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self._unit_conversion = (EV / Angstrom ** 4 / AMU ** 2
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/ (2 * np.pi * THz) ** 2
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* Hbar * EV / (2 * np.pi * THz) / 8
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@ -225,6 +225,7 @@ class FrequencyShift:
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for i, (gp1, w) in enumerate(zip(self._quartets_at_q,
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self._weights_at_q)):
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if self._log_level:
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print "%d / %d" % (i + 1, len(self._quartets_at_q))
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q2 = self._grid_address[gp1] / self._mesh.astype('double')
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igp1 = invert_grid_point(gp1,
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