Merged in KSbaseDFTOperatorBugFix (pull request #687)

Resizing related bug fix

Approved-by: Phani Motamarri
Approved-by: Sambit Das

Author: nandis99

src/dftOperator/KohnShamDFTBaseOperator.cc

@@ -18,7 +18,7 @@
 //
 
 #include <KohnShamDFTBaseOperator.h>
-#  include <KohnShamDFTOperatorKernels.h>
+#include <KohnShamDFTOperatorKernels.h>
 #include <ExcDFTPlusU.h>
 #ifdef _OPENMP
 #  include <omp.h>
@@ -697,19 +697,23 @@ namespace dftfe
       &pdecDensitySpinDown =
         cDataOut[xcRemainderOutputDataAttributes::pdeDensitySpinDown];
 
-    pdexDensitySpinUp.resize(nCellsPerBatch * totalLocallyOwnedCells, 0.0);
-    pdecDensitySpinUp.resize(nCellsPerBatch * totalLocallyOwnedCells, 0.0);
-    pdexDensitySpinDown.resize(nCellsPerBatch * totalLocallyOwnedCells, 0.0);
-    pdecDensitySpinDown.resize(nCellsPerBatch * totalLocallyOwnedCells, 0.0);
+    pdexDensitySpinUp.resize(numberQuadraturePointsPerCell * nCellsPerBatch,
+                             0.0);
+    pdecDensitySpinUp.resize(numberQuadraturePointsPerCell * nCellsPerBatch,
+                             0.0);
+    pdexDensitySpinDown.resize(numberQuadraturePointsPerCell * nCellsPerBatch,
+                               0.0);
+    pdecDensitySpinDown.resize(numberQuadraturePointsPerCell * nCellsPerBatch,
+                               0.0);
 
     if (isGGA)
       {
         xDataOut[xcRemainderOutputDataAttributes::pdeSigma] =
           dftfe::utils::MemoryStorage<double, dftfe::utils::MemorySpace::HOST>(
-            3 * nCellsPerBatch * totalLocallyOwnedCells, 0.0);
+            3 * numberQuadraturePointsPerCell * nCellsPerBatch, 0.0);
         cDataOut[xcRemainderOutputDataAttributes::pdeSigma] =
           dftfe::utils::MemoryStorage<double, dftfe::utils::MemorySpace::HOST>(
-            3 * nCellsPerBatch * totalLocallyOwnedCells, 0.0);
+            3 * numberQuadraturePointsPerCell * nCellsPerBatch, 0.0);
       }
     if (isTauMGGA)
       {
@@ -906,10 +910,10 @@ namespace dftfe
                 offsetFactor = kPointIndex * totalLocallyOwnedCells *
                                numberQuadraturePointsPerCell;
 #else
-               auto  &d_halfKSquareTimesDerExcwithTauJxWHost =
+                auto &d_halfKSquareTimesDerExcwithTauJxWHost =
                   d_halfKSquareTimesDerExcwithTauJxW[kPointIndex];
 
-               auto  &d_derExcwithTauTimesinvJacKpointTimesJxWHost =
+                auto &d_derExcwithTauTimesinvJacKpointTimesJxWHost =
                   d_derExcwithTauTimesinvJacKpointTimesJxW[kPointIndex];
                 offsetFactor = 0;