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Added a new speedup while computing the harmonic free energy
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Modules/SchaMinimizer.py

Lines changed: 1 addition & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -1136,7 +1136,7 @@ def run(self, verbose = 1, custom_function_pre = None, custom_function_post = No
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self.__fe__.append(np.real(fe))
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self.__fe_err__.append(np.real(err))
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1139-
harm_fe = self.dyn.GetHarmonicFreeEnergy(self.ensemble.current_T) / np.prod(self.ensemble.supercell)
1139+
harm_fe = self.dyn.GetHarmonicFreeEnergy(self.ensemble.current_T, w_pols = (self.ensemble.current_w, self.ensemble.current_pols) / np.prod(self.ensemble.supercell)
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anharm_fe = np.real(fe - harm_fe)
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# Compute the KL ratio

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