Repeat: fix a bug in the quadratic solver that affects all trust regi…

…on methods
cp2k · Jun 20, 2020 · 171f1d9 · 171f1d9
1 parent 82a7cef
commit 171f1d9
Showing 1 changed file with 1 addition and 1 deletion.
diff --git a/src/almo_scf_optimizer.F b/src/almo_scf_optimizer.F
@@ -10551,7 +10551,7 @@ SUBROUTINE step_size_to_border(step_size_out, metric_in, position_in, &
       discrim_sign = 1.0_dp
       nsolutions_found = 0
       DO isol = 1, nsolutions
-         solution = -coef(2) + discrim_sign*SQRT(discriminant)/(2.0_dp*coef(1))
+         solution = ( -coef(2) + discrim_sign*SQRT(discriminant) ) /(2.0_dp*coef(1))
          IF (solution .GT. 0.0_dp) THEN
             nsolutions_found = nsolutions_found + 1
             step_size_out = solution