mirror of https://github.com/phonopy/phonopy.git
Method name is changed from set_thermal_properties to run.
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@ -605,9 +605,7 @@ class Phonopy:
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is_projection=is_projection,
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band_indices=band_indices,
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cutoff_frequency=cutoff_frequency)
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tp.set_thermal_properties(t_step=t_step,
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t_max=t_max,
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t_min=t_min)
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tp.run(t_step=t_step, t_max=t_max, t_min=t_min)
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self._thermal_properties = tp
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def get_thermal_properties(self):
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@ -55,9 +55,7 @@ class ThermalProperties:
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self._thermal_properties = []
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for V in volumes:
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tp = self._get_thermal_properties_at_V(V)
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tp.set_thermal_properties(t_step=t_step,
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t_max=t_max,
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t_min=t_min)
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tp.run(t_step=t_step, t_max=t_max, t_min=t_min)
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self._thermal_properties.append(tp)
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def get_thermal_properties(self):
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@ -154,6 +154,12 @@ class ThermalProperties(ThermalPropertiesBase):
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pyplot.xlabel('Temperature [K]')
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def set_thermal_properties(self, t_step=10, t_max=1000, t_min=0):
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import warnings
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warnings.warn("\'set_thermal_properties\' method is depreciated. "
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"Use \'run\' method instead.")
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self.run(t_step=t_step, t_max=t_max, t_min=t_min)
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def run(self, t_step=10, t_max=1000, t_min=0):
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temperatures = np.arange(t_min, t_max + t_step / 2.0, t_step,
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dtype='double')
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fe = []
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@ -500,7 +500,7 @@ def post_process_free_energy(phonopy_obj, mesh_obj, parameters, frequency_unit_t
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Tmin = parameters["Tstart"]
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Tmax = parameters["Tend"]
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Tstep = ( Tmax - Tmin) / parameters["Tpoints"]
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tp_obj.set_thermal_properties(Tstep, Tmax, Tmin)
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tp_obj.run(Tstep, Tmax, Tmin)
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T, F, S, cv = tp_obj.get_thermal_properties()
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kJmolToEv = 1.0 / EvTokJmol
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JmolToEv = kJmolToEv / 1000
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