Removed redundant hermitian operator

dftbplus · Dec 4, 2018 · 8c6d1ad · 8c6d1ad
1 parent 1c31ffd
commit 8c6d1ad
Showing 1 changed file with 2 additions and 3 deletions.
diff --git a/prog/dftb+/lib_dftb/sparse2dense.F90 b/prog/dftb+/lib_dftb/sparse2dense.F90
@@ -327,12 +327,11 @@ subroutine unpackHPauli(ham, kPoint, iNeighbour, nNeighbourSK, iPair, iAtomStart
     if (present(iHam)) then
       call unpackHS(work, iHam(:, 3), kPoint, iNeighbour, nNeighbourSK, iCellVec, cellVec,&
           & iAtomStart, iPair, img2CentCell)
+
+      ! Apply hermitian symmetry just in case
       do ii = 1, nOrb
         work(ii, ii+1:) = -conjg(work(ii+1:, ii))
       end do
-      do ii = 1, nOrb
-        work(ii+1:, ii) = -conjg(work(ii, ii+1:))
-      end do
 
       HSqrCplx(nOrb+1:2*nOrb, 1:nOrb) = HSqrCplx(nOrb+1:2*nOrb, 1:nOrb)&
           & - 0.5_dp * work(1:nOrb, 1:nOrb)