Final changes to the print statements. Added units to energy.

setup.sh

@@ -3,7 +3,7 @@ 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"
+dealiiPetscRealDir="/home/vikramg/DFT-FE-softwares/softwareCentos/dealiiDev/intel_18.0.1_petscReal_noavx_64bit_thread"
 dealiiPetscComplexDir="/home/vikramg/DFT-FE-softwares/softwareCentos/dealiiDev/intel_18.0.1_petscComplex_noavx_64bit_thread"
 alglibDir="/nfs/mcfs_comp/home/rudraa/software/alglib/cpp/src"
 libxcDir="/home/vikramg/DFT-FE-softwares/softwareCentos/libxcNew/install_intel18"

src/dft/dft.cc

@@ -237,8 +237,6 @@ void dftClass<FEOrder>::set()
  //estimate total number of wave functions
  determineOrbitalFilling();
 
- pcout << "number of eigen values: " << numEigenValues << std::endl;
-
 #ifdef ENABLE_PERIODIC_BC
  if (dftParameters::isIonForce || dftParameters::isCellStress)
  AssertThrow(!dftParameters::useSymm,ExcMessage("USE GROUP SYMMETRY must be set to false if either ION FORCE or CELL STRESS is set to true. This functionality will be added in a future release"));
@@ -286,7 +284,7 @@ void dftClass<FEOrder>::set()
 template<unsigned int FEOrder>
 void dftClass<FEOrder>::initPseudoPotentialAll()
 {
-
+ pcout<<std::endl<<"Pseuodopotential initalization...."<<std::endl;
  if(isPseudopotential)
  {
  initLocalPseudoPotential();
@@ -512,7 +510,11 @@ void dftClass<FEOrder>::solve()
  //
  unsigned int scfIter=0;
  double norm = 1.0;
+
+
  pcout<<std::endl;
+ if (dftParameters::verbosity==0)
+ pcout<<"Starting SCF iteration...."<<std::endl; 
  while ((norm > dftParameters::selfConsistentSolverTolerance) && (scfIter < dftParameters::numSCFIterations))
  {
  if (dftParameters::verbosity>=1)
@@ -689,9 +691,9 @@ void dftClass<FEOrder>::solve()
  }
 
  if(scfIter==dftParameters::numSCFIterations)
- pcout<< "SCF did not converge to the specified tolerance after: "<<scfIter<<" iterations."<<std::endl;
+ pcout<< "SCF iteration did not converge to the specified tolerance after: "<<scfIter<<" iterations."<<std::endl;
  else
- pcout<< "SCF converged to the specified tolerance after: "<<scfIter<<" iterations."<<std::endl;
+ pcout<< "SCF iteration converged to the specified tolerance after: "<<scfIter<<" iterations."<<std::endl;
 
  // compute and print ground state energy or energy after max scf iterations
  if (spinPolarized==1)

src/dft/energy.cc

@@ -300,7 +300,7 @@ double dftClass<FEOrder>::compute_energy(const bool print)
  {
  pcout<<std::endl;
  char bufferEnergy[200];
- pcout << "Energy computations\n";
+ pcout << "Energy computations (Hartree)\n";
  pcout << "-------------------\n";
  sprintf(bufferEnergy, "%-24s:%25.16e\n", "Band energy", bandEnergy); pcout << bufferEnergy;
  sprintf(bufferEnergy, "%-24s:%25.16e\n", "Kinetic energy", totalkineticEnergy); pcout << bufferEnergy;
@@ -725,7 +725,7 @@ double dftClass<FEOrder>::compute_energy_spinPolarized(const bool print)
  {
  pcout<<std::endl;
  char bufferEnergy[200];
- pcout << "Energy computations\n";
+ pcout << "Energy computations (Hartree)\n";
  pcout << "-------------------\n";
  sprintf(bufferEnergy, "%-24s:%25.16e\n", "Band energy", bandEnergy); pcout << bufferEnergy;
  sprintf(bufferEnergy, "%-24s:%25.16e\n", "Kinetic energy", totalkineticEnergy); pcout << bufferEnergy;

src/dft/initElectronicFields.cc

@@ -78,7 +78,7 @@ void dftClass<FEOrder>::initElectronicFields(){
  //
  //initialize PSI
  //
- pcout << "reading initial guess for PSI\n";
+ pcout <<std::endl<< "Reading initial guess for PSI...."<<std::endl;
  readPSI();
  computing_timer.exit_section("moved setup");
 }

src/dft/initRho.cc

@@ -29,7 +29,7 @@ void dftClass<FEOrder>::initRho()
  computing_timer.enter_section("initialize density"); 
 
  //Reading single atom rho initial guess
- pcout << "reading initial guess for rho\n";
+ pcout <<std::endl<< "Reading initial guess for rho....."<<std::endl;
  std::map<unsigned int, alglib::spline1dinterpolant> denSpline;
  std::map<unsigned int, std::vector<std::vector<double> > > singleAtomElectronDensity;
  std::map<unsigned int, double> outerMostPointDen;

src/dft/initUnmovedTriangulation.cc

@@ -84,20 +84,21 @@ void dftClass<FEOrder>::initUnmovedTriangulation(parallel::distributed::Triangul
  else
  {
  local_dof_indicesImag.push_back(local_dof_indices[i]);
- localProc_dof_indicesImag.push_back(i); 
+ localProc_dof_indicesImag.push_back(i);
  }
  }
 #endif
 
 
-
+ pcout << std::endl<<"Finite element mesh information"<<std::endl;
+ pcout<<"-------------------------------------------------"<<std::endl;
  pcout << "number of elements: "
  << triangulation.n_global_active_cells()
  << std::endl
  << "number of degrees of freedom: " 
  << dofHandler.n_dofs() 
  << std::endl;
-
+ pcout<<"-------------------------------------------------"<<std::endl;
  //std::cout<< " procId: "<< this_mpi_process << " ,locallly_owned_dofs: "<<dofHandler.n_locally_owned_dofs()<<std::endl;
 
  //

src/dft/moveMeshToAtoms.cc

@@ -80,7 +80,9 @@ void dftClass<FEOrder>::moveMeshToAtoms(Triangulation<3,3> & triangulationMove,b
  gaussianConstant);
 
  AssertThrow(!meshQualityMetrics.first,ExcMessage("Negative jacobian created after moving closest nodes to atoms. Suggestion: increase refinement near atoms"));
- pcout<< " Mesh quality check: maximum jacobian ratio: "<< meshQualityMetrics.second<<std::endl;
+
+ if (dftParameters::verbosity>=1)
+ pcout<< "Mesh quality check after mesh movement, maximum jacobian ratio: "<< meshQualityMetrics.second<<std::endl;
 }
 
 

src/dft/psiInitialGuess.cc

@@ -240,6 +240,7 @@ void dftClass<FEOrder>::determineOrbitalFilling()
 
  pcout<<"============================================================================================================================="<<std::endl;
  pcout<<"number of electrons: "<<numElectrons<<std::endl;
+ pcout << "number of eigen values: " << numEigenValues << std::endl;
  pcout<<"number of wavefunctions computed using single atom data to be used as initial guess for starting the SCF: " <<waveFunctionCount<<std::endl;
  pcout<<"============================================================================================================================="<<std::endl;
 }
@@ -351,8 +352,7 @@ void dftClass<FEOrder>::readPSIRadialValues(){
  {
 
  unsigned int nonAtomicWaveFunctions = numEigenValues - waveFunctionsVector.size();
- pcout << " "<<std::endl;
- pcout << "number of wavefunctions generated randomly to be used as initial guess for starting the SCF : " << nonAtomicWaveFunctions << std::endl;
+ pcout << "Number of wavefunctions generated randomly to be used as initial guess for starting the SCF : " << nonAtomicWaveFunctions << std::endl;
 
  //
  // assign the rest of the wavefunctions using a standard normal distribution

src/force/configurationalStressCompute/stress.cc

@@ -58,7 +58,7 @@ template<unsigned int FEOrder>
 void forceClass<FEOrder>::printStress()
 {
  pcout<<std::endl;
- pcout<<"Cell stress (Hartree/Bohr^3)"<<std::endl
+ pcout<<"Cell stress (Hartree/Bohr^3)"<<std::endl;
  pcout<< "------------------------------------------------------------------------"<< std::endl;
  for (unsigned int idim=0; idim< 3; idim++)
  pcout<< d_stress[idim][0]<<" "<<d_stress[idim][1]<<" "<<d_stress[idim][2]<< std::endl; 

src/mesh/meshMovement/meshMovement.cc

@@ -309,10 +309,9 @@ std::pair<bool,double> meshMovementClass::movedMeshCheck()
  }
  }
  minElemLength=Utilities::MPI::min(minElemLength, mpi_communicator);
- char buffer[100];
- //if (dftParameters::verbosity==2)
- sprintf(buffer, "Mesh movement quality metric, h_min: %5.2e\n", minElemLength);
- pcout << buffer; 
+
+ if (dftParameters::verbosity==2)
+ pcout<< "Mesh movement quality metric, h_min: "<<minElemLength<<std::endl;
 
  std::pair<bool,double> meshQualityMetrics;
  QGauss<3> quadrature(2);