Update roots finding function

sunqm · Jul 4, 2023 · 490208b · 490208b
1 parent 89f00fe
commit 490208b
Showing 1 changed file with 1 addition and 1 deletion.
diff --git a/src/rys_roots.c b/src/rys_roots.c
@@ -1656,7 +1656,7 @@ static int R_dnode(double *a, double *roots, int order)
  xi = x0 + (x0 - x1) / (p1 - p0) * p0;
  }
  n = 0;
- while (x1 > x1*accrt+x0 || x0 > x1+x1*accrt) {
+ while (fabs(x1 - x0) > x1*accrt) {
  n++;
  if (n > 200) {
  fprintf(stderr, "libcint::rys_roots NO CONV. IN R_dnode\n");