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Fix the documentation on the sobol related functions to include the sobol scramble flag.
1 parent 2d7ae25 commit bf076d5

2 files changed

Lines changed: 8 additions & 1 deletion

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Modules/Ensemble.py

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@@ -1042,6 +1042,9 @@ class is created.
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given modes.
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sobol : bool, optional (Default = False)
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Defines if the calculation uses random Gaussian generator or Sobol Gaussian generator.
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sobol_scramble : bool, optional (Default = False)
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Set the optional scrambling of the generated numbers taken from the Sobol sequence.
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"""
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if evenodd and (N % 2 != 0):

Modules/Relax.py

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@@ -283,6 +283,8 @@ def relax(self, restart_from_ens = False, get_stress = False,
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matrix. If None, the content of self.start_pop will be used.
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sobol : bool, optional (Default = False)
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Defines if the calculation uses random Gaussian generator or Sobol Gaussian generator.
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sobol_scramble : bool, optional (Default = False)
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Set the optional scrambling of the generated numbers taken from the Sobol sequence.
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Returns
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-------
@@ -326,7 +328,7 @@ def relax(self, restart_from_ens = False, get_stress = False,
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self.minim.ensemble.dyn_0 = self.minim.dyn.Copy()
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if pop != start_pop or not restart_from_ens:
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self.minim.ensemble.generate(self.N_configs, sobol = sobol sobol_scramble = sobol_scramble)
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self.minim.ensemble.generate(self.N_configs, sobol = sobol, sobol_scramble = sobol_scramble)
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# Compute energies and forces
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self.minim.ensemble.compute_ensemble(self.calc, get_stress,
@@ -437,6 +439,8 @@ def vc_relax(self, target_press = 0, static_bulk_modulus = 100,
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If true (default False) the volume is fixed, therefore only the cell shape is relaxed.
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sobol : bool, optional (Default = False)
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Defines if the calculation uses random Gaussian generator or Sobol Gaussian generator.
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sobol_scramble : bool, optional (Default = False)
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Set the optional scrambling of the generated numbers taken from the Sobol sequence.
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Returns
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-------

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