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Remove unnecessary code in grad_rhf.as_scanner
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pyscf/grad/rhf.py

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Original file line numberDiff line numberDiff line change
@@ -259,13 +259,6 @@ def __call__(self, mol_or_geom, **kwargs):
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self.reset(mol)
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mf_scanner = self.base
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e_tot = mf_scanner(mol)
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if isinstance(mf_scanner, hf.KohnShamDFT):
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if getattr(self, 'grids', None):
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self.grids.reset(mol)
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if getattr(self, 'nlcgrids', None):
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self.nlcgrids.reset(mol)
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de = self.kernel(**kwargs)
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return e_tot, de
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