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Fixed a bug introduced when timing the supercell symmetrization
1 parent b142278 commit e66d33f

1 file changed

Lines changed: 6 additions & 2 deletions

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Modules/SchaMinimizer.py

Lines changed: 6 additions & 2 deletions
Original file line numberDiff line numberDiff line change
@@ -399,8 +399,12 @@ def minimization_step(self, custom_function_gradient = None, timer=None):
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t_5 = time.time()
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super_structure = self.dyn.structure.generate_supercell(supercell)
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if timer is not None:
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timer_prepare.execute_timed_function(CC.Phonons.GetSupercellFCFromDyn, dyn_grad, np.array(self.dyn.q_tot), \
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self.dyn.structure, super_structure)
402+
fc_supercell = timer_prepare.execute_timed_function(
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CC.Phonons.GetSupercellFCFromDyn,
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dyn_grad,
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np.array(self.dyn.q_tot),
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self.dyn.structure,
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super_structure)
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else:
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fc_supercell = CC.Phonons.GetSupercellFCFromDyn(dyn_grad, np.array(self.dyn.q_tot), \
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self.dyn.structure, super_structure)

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