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Fix off-by-one error in ERIChol, which leads to crash if there is onl…
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…y a single basis function.
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susilehtola committed Aug 4, 2023
1 parent 69c5667 commit a8658f9
Showing 1 changed file with 1 addition and 1 deletion.
2 changes: 1 addition & 1 deletion src/erichol.cpp
Original file line number Diff line number Diff line change
Expand Up @@ -570,7 +570,7 @@ size_t ERIchol::fill(const BasisSet & basis, double cholesky_tol, double shell_r
B.shed_cols(m,B.n_cols-1);

// and pivot vectors
pi=pi.subvec(0,m);
pi=pi.subvec(0,m-1);
// Form the pivot shellpairs
form_pivot_shellpairs(basis);

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