diff --git a/Source/Fortran/DensityMatrixSolversModule.F90 b/Source/Fortran/DensityMatrixSolversModule.F90 index 27c9e7bf..99fe22d6 100644 --- 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