Fix early exit of TRS4 (#217)

william-dawson · Aug 31, 2023 · ae4cae7 · ae4cae7
1 parent 8d76e75
commit ae4cae7
Showing 1 changed file with 4 additions and 5 deletions.
diff --git a/Source/Fortran/DensityMatrixSolversModule.F90 b/Source/Fortran/DensityMatrixSolversModule.F90
@@ -603,14 +603,13 @@ SUBROUTINE TRS4(H, ISQ, trace, K, &
  CALL DotMatrix(X_k2, Fx_right, trace_fx)
  CALL DotMatrix(X_k2, Gx_right, trace_gx)
 
- !! Avoid Overflow
+ !! Compute Sigma - avoiding overflow
  IF (ABS(trace_gx) .LT. 1.0e-14_NTREAL) THEN
- EXIT
+ sigma_array(II) = sigma_max + 1.0_NTREAL
+ ELSE
+ sigma_array(II) = (trace - trace_fx) / trace_gx
  END IF
 
- !! Compute Sigma
- sigma_array(II) = (trace - trace_fx) / trace_gx
-
  !! Update The Matrix
  IF (sigma_array(II) .GT. sigma_max) THEN
  CALL CopyMatrix(X_k, TempMat)