avoid uninitialized memory access errors reports from valgrind with fix qeq
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@ -362,6 +362,7 @@ int FixQEq::CG( double *b, double *x )
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i = ilist[ii];
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if (atom->mask[i] & groupbit)
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d[i] = r[i] * Hdia_inv[i];
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else d[i] = 0.0;
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}
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b_norm = parallel_norm( b, inum );
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@ -594,6 +595,7 @@ double FixQEq::parallel_norm( double *v, int n )
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ilist = list->ilist;
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my_sum = 0.0;
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norm_sqr = 0.0;
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for( ii = 0; ii < n; ++ii ) {
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i = ilist[ii];
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if (atom->mask[i] & groupbit)
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