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Merge branch 'hotfix/1.0.7' into develop
2 parents 187b571 + d4f104e commit 82637cc

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qha/calculator.py

Lines changed: 5 additions & 5 deletions
Original file line numberDiff line numberDiff line change
@@ -17,7 +17,8 @@
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import pandas as pd
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from lazy_property import LazyProperty
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import qha.multi_configurations as multi_configurations
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import qha.multi_configurations.different_phonon_dos as different_phonon_dos
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import qha.multi_configurations.same_phonon_dos as same_phonon_dos
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import qha.tools
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from qha.grid_interpolation import RefineGrid
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from qha.out import save_to_output
@@ -349,8 +350,8 @@ def vib_ry(self):
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v = np.empty(self.temperature_array.shape)
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for i, t in enumerate(self.temperature_array):
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v[i] = multi_configurations.same_phonon_dos.FreeEnergy(t, self.volume_energy.as_matrix(), self.degeneracies,
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self.q_weights, self.frequencies).total
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v[i] = same_phonon_dos.FreeEnergy(t, self.volume_energy.as_matrix(), self.degeneracies,
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self.q_weights, self.frequencies).total
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return v
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@@ -419,7 +420,6 @@ def vib_ry(self):
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mat = np.empty((self.temperature_array.size, self._volumes.shape[1]))
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for i, t in enumerate(self.temperature_array):
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mat[i] = multi_configurations.different_phonon_dos.PartitionFunction(t, *(arg for arg in
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args)).derive_free_energy
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mat[i] = different_phonon_dos.PartitionFunction(t, *(arg for arg in args)).derive_free_energy
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return mat

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