@@ -3745,23 +3745,23 @@ def get_nn_info(self, structure: Structure, n: int):
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if self .use_fictive_radius :
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# calculate fictive ionic radii
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- firs = [_get_fictive_ionic_radius (site , neighbor ) for neighbor in neighbors ]
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+ fictive_radii = [_get_fictive_ionic_radius (site , neighbor ) for neighbor in neighbors ]
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else :
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# just use the bond distance
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- firs = [neighbor .nn_distance for neighbor in neighbors ]
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+ fictive_radii = [neighbor .nn_distance for neighbor in neighbors ]
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# calculate mean fictive ionic radius
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- mefir = _get_mean_fictive_ionic_radius (firs )
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+ mefir = _get_mean_fictive_ionic_radius (fictive_radii )
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# iteratively solve MEFIR; follows equation 4 in Hoppe's EconN paper
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prev_mefir = float ("inf" )
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while abs (prev_mefir - mefir ) > 1e-4 :
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# this is guaranteed to converge
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prev_mefir = mefir
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- mefir = _get_mean_fictive_ionic_radius (firs , minimum_fir = mefir )
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+ mefir = _get_mean_fictive_ionic_radius (fictive_radii , minimum_fir = mefir )
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siw = []
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- for nn , fir in zip (neighbors , firs , strict = True ):
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+ for nn , fir in zip (neighbors , fictive_radii , strict = True ):
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if nn .nn_distance < self .cutoff :
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w = math .exp (1 - (fir / mefir ) ** 6 )
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if w > self .tol :
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