diff --git a/src/QEQ/fix_qeq.cpp b/src/QEQ/fix_qeq.cpp index 757eae5dd2f32093aefdd0e3f5c0b989b97ebeb9..b9dfbdae190818f9e0895e17cdf46944fa5dab22 100644 --- a/src/QEQ/fix_qeq.cpp +++ b/src/QEQ/fix_qeq.cpp @@ -362,6 +362,7 @@ int FixQEq::CG( double *b, double *x ) i = ilist[ii]; if (atom->mask[i] & groupbit) d[i] = r[i] * Hdia_inv[i]; + else d[i] = 0.0; } b_norm = parallel_norm( b, inum ); @@ -594,6 +595,7 @@ double FixQEq::parallel_norm( double *v, int n ) ilist = list->ilist; my_sum = 0.0; + norm_sqr = 0.0; for( ii = 0; ii < n; ++ii ) { i = ilist[ii]; if (atom->mask[i] & groupbit)