Testing new modified version of distribute

CMakeLists.txt

@@ -39,7 +39,7 @@ SET(SPG_LIB "/home/vikramg/DFT-FE-softwares/softwareCentos/spglib/lib/libsymspg.
 #
 
 ## set DEAL_II dir path
-SET(DEAL_II_DIR "/home/vikramg/DFT-FE-softwares/softwareCentos/dealiiDev/intel_17.0.1_nopetsc_mkl_noavx")
+SET(DEAL_II_DIR "/home/vikramg/DFT-FE-softwares/softwareCentos/dealiiDev/intel_17.0.1_nopetsc_mkl_noavx_bugfix")
 #
 # Usually, you will not need to modify anything beyond this point...
 #

examples/pseudopotential/periodic/simpleCubicAluminum/parameterFileAutoMesh.prm

@@ -29,9 +29,9 @@ set INNER DOMAIN SIZE X = 0.0 #2*Ln1
 set INNER DOMAIN SIZE Y = 0.0
 set INNER DOMAIN SIZE Z = 0.0
 set OUTER ATOM BALL RADIUS = 0.0
-set MESH SIZE OUTER DOMAIN = 1.0 #0.5 #hn
+set MESH SIZE OUTER DOMAIN = 1.3 #0.5 #hn
 set MESH SIZE INNER DOMAIN = 1.0 #0.5 #hn-1
-set MESH SIZE NEAR ATOM = 0.24 #0.5
+set MESH SIZE NEAR ATOM = 0.12 #0.5
 set MESH SIZE OUTER ATOM BALL = 1.0 #0.2 #h0
 
 #
@@ -94,12 +94,12 @@ set NUMBER OF KOHN-SHAM WAVEFUNCTIONS = 10
 #Approximate estimate of lower bound of the wanted spectrum
 set LOWER BOUND WANTED SPECTRUM = -10.0
 #Chebyshev Filter polynomial degree
-set CHEBYSHEV POLYNOMIAL DEGREE = 100
+set CHEBYSHEV POLYNOMIAL DEGREE = 0
 
 #
 #SCF parameters
 #
-set SCF CONVERGENCE MAXIMUM ITERATIONS = 1
+set SCF CONVERGENCE MAXIMUM ITERATIONS = 30
 set SCF CONVERGENCE TOLERANCE = 1e-11
 set ANDERSON SCHEME MIXING PARAMETER = 0.1
 set ANDERSON SCHEME MIXING HISTORY = 70

examples/pseudopotential/periodic/simpleCubicAluminum/parameterFileCubitMesh.prm

@@ -20,7 +20,7 @@ set ATOMIC COORDINATES FILE = coordinates.inp
 #
 
 #Radius of the atom-centered ball in which self-potential of the associated nuclear charge is solved
-set SELF POTENTIAL ATOM BALL RADIUS = 2.8
+set SELF POTENTIAL ATOM BALL RADIUS = 3.0
 #Simulation domain sizes 
 #Values listed here are not relevant if external mesh is used for non-periodic calculations
 set DOMAIN SIZE X = 7.6
@@ -43,14 +43,28 @@ set LATTICE VECTORS FILE = latticeVectors.inp
 #kPoint Quadrature Rule file for sampling the Brillouin zone (used only in Periodic calculation)
 #(Located in $DFT PATH/data/kPointList)
 #
-set kPOINT RULE FILE = GammaPoint.inp
+#set kPOINT RULE FILE = GammaPoint.inp
+set BZ SAMPLING POINTS ALONG X = 1
+set BZ SAMPLING POINTS ALONG Y = 1
+set BZ SAMPLING POINTS ALONG Z = 1
+set BZ SAMPLING SHIFT ALONG X = 0.0
+set BZ SAMPLING SHIFT ALONG Y = 0.0
+set BZ SAMPLING SHIFT ALONG Z = 0.0
+set USE GROUP SYMMETRY = false
+
+#
+#Symmetry matrix file
+#
+set SYMMETRY MATRIX FILE = symmetryMatrixFile.inp
+set READ SYMMETRY FROM FILE = false
 
 #
 #DFT functional related parameters
 #
 
 #Pseudopotential calculation or all-electron calculation
 set PSEUDOPOTENTIAL CALCULATION = true
+set PSEUDOPOTENTIAL TYPE = 1
 
 #Exhchange-correlation functional
 # 1 (LDA: Perdew Zunger Ceperley Alder correlation with Slater Exchange[PRB. 23, 5048 (1981)])
@@ -68,12 +82,12 @@ set NUMBER OF KOHN-SHAM WAVEFUNCTIONS = 10
 #Approximate estimate of lower bound of the wanted spectrum
 set LOWER BOUND WANTED SPECTRUM = -10.0
 #Chebyshev Filter polynomial degree
-set CHEBYSHEV POLYNOMIAL DEGREE = 50
+set CHEBYSHEV POLYNOMIAL DEGREE = 100
 
 #
 #SCF parameters
 #
-set SCF CONVERGENCE MAXIMUM ITERATIONS = 30
+set SCF CONVERGENCE MAXIMUM ITERATIONS = 1
 set SCF CONVERGENCE TOLERANCE = 1e-11
 set ANDERSON SCHEME MIXING PARAMETER = 0.5
 set ANDERSON SCHEME MIXING HISTORY = 70

setup.sh

@@ -3,7 +3,7 @@ set -e
 set -o pipefail
 #script to setup and build DFT-FE 
 #set CMAKE path
-cmake=/opt/cmake/bin/cmake
+#cmake=/opt/cmake/bin/cmake
 
 #
 #Usually, no changes are needed below this line

src/dft/density.cc

@@ -34,6 +34,7 @@ void dftClass<FEOrder>::compute_rhoOut()
  {
  *eigenVectorsOrig[kPoint][i]=*eigenVectors[kPoint][i];
  (*eigenVectorsOrig[kPoint][i]).scale(eigenPtr->massVector);
+ eigenVectorsOrig[kPoint][i]->update_ghost_values();
  constraintsNoneEigen.distribute(*eigenVectorsOrig[kPoint][i]);
  eigenVectorsOrig[kPoint][i]->update_ghost_values();
  }

src/dft/psiInitialGuess.cc

@@ -450,6 +450,7 @@ void dftClass<FEOrder>::readPSIRadialValues(){
  //pcout << buffer;
  eigenVectors[kPoint][i]->zero_out_ghosts();
  eigenVectors[kPoint][i]->compress(VectorOperation::insert);
+ eigenVectors[kPoint][i]->update_ghost_values();
  constraintsNoneEigen.distribute(*eigenVectors[kPoint][i]);
  eigenVectors[kPoint][i]->update_ghost_values();
  }

src/mesh/meshMovement/meshMovement.cc

@@ -197,11 +197,13 @@ void meshMovementClass::finalizeIncrementField()
  if (d_isParallelMesh)
  {
  //d_incrementalDisplacement.compress(VectorOperation::insert);//inserts current value at owned node and sets ghosts to zero 
- d_constraintsMoveMesh.distribute(d_incrementalDisplacementParallel);//distribute to constrained degrees of freedom (periodic and hanging nodes)
- d_incrementalDisplacementParallel.update_ghost_values();
+ d_incrementalDisplacementParallel.update_ghost_values();
+ d_constraintsMoveMesh.distribute(d_incrementalDisplacementParallel);//distribute to constrained degrees of freedom (periodic and hanging nodes)
+ d_incrementalDisplacementParallel.update_ghost_values();
  }
  else
  {
+ d_incrementalDisplacementSerial.update_ghost_values();
  d_constraintsMoveMesh.distribute(d_incrementalDisplacementSerial);
  }
 }

src/poisson/poisson.cc

@@ -290,6 +290,7 @@ void poissonClass<FEOrder>::vmult(vectorType &dst, vectorType &src) const
 {
 
  dst=0.0;
+ src.update_ghost_values();
  dftPtr->d_constraintsVector[d_constraintMatrixId]->distribute(src);
  for(types::global_dof_index i = 0; i < src.size(); ++i)
  {
@@ -362,7 +363,7 @@ void poissonClass<FEOrder>::solve(vectorType& phi, int constraintMatrixId, std::
  } 
  phi.update_ghost_values();
  solver.solve(*this, phi, rhs, preconditioner);
-
+ phi.update_ghost_values();
  dftPtr->d_constraintsVector[d_constraintMatrixId]->distribute(phi);
  phi.update_ghost_values();
  }

src/symmetry/symmetrizeRho.cc

@@ -190,6 +190,7 @@ void symmetryClass<FEOrder>::computeLocalrhoOut()
  {
  *((dftPtr->eigenVectorsOrig)[kPoint][i])=*((dftPtr->eigenVectors)[kPoint][i]);
  (*((dftPtr->eigenVectorsOrig)[kPoint][i])).scale(dftPtr->eigenPtr->massVector);
+ ((dftPtr->eigenVectorsOrig)[kPoint][i])->update_ghost_values();
  (dftPtr->constraintsNoneEigen).distribute(*((dftPtr->eigenVectorsOrig)[kPoint][i]));
  ((dftPtr->eigenVectorsOrig)[kPoint][i])->update_ghost_values();
  }