Modified poisson solve such distribute call inside vmult is not neces…

…sary. Tested on hcpMg non orthogonal unit cell- got 13 decimal places match in energy and force as before, and same number of scf itertions. With this optimization alongwith a minor optimization which phani will do in a separate PR, there is no requirement of using the forked dealii anymore.

setup.sh

@@ -3,8 +3,8 @@ set -e
 set -o pipefail
 #script to setup and build DFT-FE
 #Provide paths for external libraries and optimization flag (0 for Debug, 1 for Release)
-dealiiPetscRealDir="/home/vikramg/DFT-FE-softwares/softwareCentos/dealiiDev/intel_18.0.1_petscReal_noavx_64bit_thread_opt2"
-dealiiPetscComplexDir="/home/vikramg/DFT-FE-softwares/softwareCentos/dealiiDev/intel_18.0.1_petscComplex_noavx_64bit_thread_opt2"
+dealiiPetscRealDir="/home/vikramg/DFT-FE-softwares/softwareCentos/dealiiDev/intel_18.0.1_petscReal_noavx_64bit_thread_master"
+dealiiPetscComplexDir="/home/vikramg/DFT-FE-softwares/softwareCentos/dealiiDev/intel_18.0.1_petscComplex_noavx_64bit_thread_master"
 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"

src/poisson/poisson.cc

@@ -273,7 +273,7 @@ void poissonClass<FEOrder>::AX (const dealii::MatrixFree<3,double> &data,
  for (unsigned int cell=cell_range.first; cell<cell_range.second; ++cell)
  {
  fe_eval.reinit(cell); 
- fe_eval.read_dof_values_plain(src);
+ fe_eval.read_dof_values(src);
  fe_eval.evaluate(false,true,false);
  for (unsigned int q=0; q<fe_eval.n_q_points; ++q)
  {
@@ -290,8 +290,10 @@ 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)
  {
  if(src.in_local_range(i))
@@ -302,14 +304,16 @@ void poissonClass<FEOrder>::vmult(vectorType &dst, vectorType &src) const
  }
  }
  }
+ */ 
  dftPtr->matrix_free_data.cell_loop (&poissonClass<FEOrder>::AX, this, dst, src);
 
  //This is necessary specifically for periodic boundary conditions 
  //for solving total electrostatic potential with pinned nodes
  //Only master node is pinned and remaining slave nodes are still
  //constrained to master node and setting other slave nodes
  //to zero is necessary after every "Ax" and hence call this function.
- dftPtr->d_constraintsVector[d_constraintMatrixId]->set_zero(dst); 
+ // (Only necessary for dealiiOpt)
+ //dftPtr->d_constraintsVector[d_constraintMatrixId]->set_zero(dst); 
 
 }
 
@@ -353,6 +357,7 @@ void poissonClass<FEOrder>::solve(vectorType& phi, int constraintMatrixId, std::
  //solver.solve(*this, phi, rhs, IdentityMatrix(rhs.size()));
 
  //assumed phi distributed prior
+ /*
  for(types::global_dof_index i = 0; i < phi.size(); ++i)
  {
  if(phi.in_local_range(i))
@@ -361,6 +366,7 @@ void poissonClass<FEOrder>::solve(vectorType& phi, int constraintMatrixId, std::
  phi(i)=0;
  }
  } 
+ */
  phi.update_ghost_values();
  solver.solve(*this, phi, rhs, preconditioner);
  //phi.update_ghost_values();