must use fabs() for floating point numbers

2024-10-05 01:55:17 -04:00
parent 0cb64f8bf3
commit 01e9fb04b6
1 changed files with 1 additions and 1 deletions
--- a/src/QEQ/fix_qeq_ctip.cpp
+++ b/src/QEQ/fix_qeq_ctip.cpp
@ -416,7 +416,7 @@ int FixQEqCTIP::calculate_check_Q()
      qi_check1=(qi_new-qmin[type[i]])*(qi_old-qmin[type[i]]);
      qi_check2=(qi_new-qmax[type[i]])*(qi_old-qmax[type[i]]);
      if ( qi_check1 < 0.0 || qi_check2 < 0.0 ) {
-        qi_check3=abs(qi_new-qi_old);
+        qi_check3=fabs(qi_new-qi_old);
        if (qi_check3 > tolerance) n++;
      }
    }