Better for solution near zero gx trace

william-dawson · Sep 27, 2023 · 7eada88 · 7eada88
1 parent bd2af00
commit 7eada88
Showing 1 changed file with 1 addition and 1 deletion.
diff --git a/Source/Fortran/DensityMatrixSolversModule.F90 b/Source/Fortran/DensityMatrixSolversModule.F90
@@ -602,7 +602,7 @@ SUBROUTINE TRS4(H, ISQ, trace, K, &
 
        !! Compute Sigma - avoiding overflow
        IF (ABS(trace_gx) .LT. 1.0e-14_NTREAL) THEN
-          sigma_array(II) = sigma_max + 1.0_NTREAL
+          sigma_array(II) = 0.5_NTREAL * (sigma_max - sigma_min)
        ELSE
           sigma_array(II) = (trace - trace_fx) / trace_gx
        END IF