bug fix, now getting same energy and force as removeTempArrays branch…

… to 16 decimal places. Same match when linking to master dealii vs forked dealii. Now the debug mode doesn't crash on either forked dealii and master dealii
ferroteam · Mar 23, 2018 · 3722826 · 3722826
1 parent 3b4ae4c
commit 3722826
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Showing 2 changed files with 2 additions and 2 deletions.
diff --git a/setup.sh b/setup.sh
@@ -8,7 +8,7 @@ dealiiPetscComplexDir="/home/vikramg/DFT-FE-softwares/softwareCentos/dealiiDev/i
 alglibDir="/nfs/mcfs_comp/home/rudraa/software/alglib/cpp/src"
 libxcDir="/home/vikramg/DFT-FE-softwares/softwareCentos/libxcNew/install_intel18"
 spglibDir="/home/vikramg/DFT-FE-softwares/softwareCentos/spglib"
-optimizedMode=0
+optimizedMode=1
 #
 #Usually, no changes are needed below this line
 #

diff --git a/src/eigen/eigen.cc b/src/eigen/eigen.cc
@@ -533,7 +533,7 @@ void eigenClass<FEOrder>::HX(std::vector<vectorType> &src,
  for (unsigned int i = 0; i < src.size(); i++)
  {
  src[i].scale(invSqrtMassVector); //M^{-1/2}*X
- //src[i].update_ghost_values();
+ src[i].update_ghost_values();
  //dftPtr->constraintsNoneEigen.distribute(*(dftPtr->tempPSI2[i]));
  dftPtr->constraintsNoneEigenDataInfo.distribute(src[i]);
  src[i].update_ghost_values();