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Modules/Ensemble.py

Lines changed: 1 addition & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -1865,7 +1865,7 @@ def get_preconditioned_gradient(self, subtract_sscha = True, return_error = Fals
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# Perform the fourier transform
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if return_error:
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q_grad,q_grad_err = CC.Phonons.GetDynQFromFCSupercell(grad, np.array(self.current_dyn.q_tot),
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self.current_dyn.structure, supercell_dyn.structure,grad_err)
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self.current_dyn.structure, supercell_dyn.structure,fc2=grad_err)
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else:
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q_grad = CC.Phonons.GetDynQFromFCSupercell(grad, np.array(self.current_dyn.q_tot),
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self.current_dyn.structure, supercell_dyn.structure)

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