Exemple #1
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 def get_mindist(self):
     if self.get_nzero_modes() != 0:
         raise RuntimeError(
             "Dealing properly with the rotational degrees of freedom in clusters with 1 or 2 frozen atoms is not implemented yet"
         )
     return lambda x1, x2: optimize_permutations(
         x1, x2, permlist=self.get_permlist())
Exemple #2
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 def get_mindist(self):
     return lambda x1, x2: optimize_permutations(x1, x2, permlist=self.get_permlist(),
                                                 box_lengths=self.boxvec)
Exemple #3
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 def get_mindist(self):
     return lambda x1, x2: optimize_permutations(x1, x2, permlist=self.get_permlist())
Exemple #4
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 def get_mindist(self):
     return lambda x1, x2: optimize_permutations(
         x1, x2, permlist=self.get_permlist(), box_lengths=self.boxvec)
Exemple #5
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 def get_mindist(self):
     if self.get_nzero_modes() != 0:
         raise RuntimeError(
             "Dealing properly with the rotational degrees of freedom in clusters with 1 or 2 frozen atoms is not implemented yet")
     return lambda x1, x2: optimize_permutations(x1, x2, permlist=self.get_permlist())
Exemple #6
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 def get_mindist(self):
     return lambda x1, x2: optimize_permutations(
         x1, x2, permlist=self.get_permlist())