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Added trace of M*overlap #768

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Added trace of M*overlap #768

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7 changes: 7 additions & 0 deletions src/sisl/_core/sparse_geometry.py
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Original file line number Diff line number Diff line change
Expand Up @@ -1077,6 +1077,13 @@

return p

def trace_with_S(self):
"""Trace of the multiplication of the sparse matrix with the overlap matrix."""
if self.orthogonal:
return self._csr.diagonal().sum(axis=0)

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else:
return (self._csr.data[:, :-1] * self._csr.data[:, [-1]]).sum(axis=0)

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# numpy dispatch methods (same priority as SparseCSR!)
__array_priority__ = 14

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