Changed ENABLE_PERIODIC_BC to USE_COMPLEX everywhere. Changed nonPeri…

…odic and Periodic compilation folders to double and complex
ferroteam · May 10, 2018 · b21434f · b21434f
1 parent e4a5942
commit b21434f
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Showing 64 changed files with 196 additions and 196 deletions.
diff --git a/CMakeLists.txt b/CMakeLists.txt
@@ -114,14 +114,14 @@ SET(WARNINGSLIST "-w -Wno-sign-compare -Wno-ignored-qualifiers -Wno-deprecated-
 SET(DEAL_II_CXX_FLAGS "${DEAL_II_CXX_FLAGS} ${WARNINGSLIST}" )
 
 #
-#Set periodic BC flag
+#Set use complex/use double flag
 #
 IF (DEAL_II_PETSC_WITH_COMPLEX)
- ADD_DEFINITIONS(-DENABLE_PERIODIC_BC)
- MESSAGE(STATUS "Periodic")
+ ADD_DEFINITIONS(-DUSE_COMPLEX)
+ MESSAGE(STATUS "Using complex")
 ELSE()
- ADD_DEFINITIONS(-DDISABLE_PERIODIC_BC)
- MESSAGE(STATUS "Non-periodic")
+ ADD_DEFINITIONS(-DUSE_DOUBLE)
+ MESSAGE(STATUS "Using double")
 ENDIF()
 
 ADD_LIBRARY(${TARGETLIB} SHARED
@@ -220,7 +220,7 @@ INCLUDE(CTest)
 SET (TEST_TIME_LIMIT 3600)
 #
 IF (DEAL_II_PETSC_WITH_COMPLEX)
- ADD_SUBDIRECTORY(tests/dft/pseudopotential/periodic)
+ ADD_SUBDIRECTORY(tests/dft/pseudopotential/complex)
 ELSE()
- ADD_SUBDIRECTORY(tests/dft/pseudopotential/nonPeriodic)
+ ADD_SUBDIRECTORY(tests/dft/pseudopotential/double)
 ENDIF()
diff --git a/include/dft.h b/include/dft.h
@@ -354,7 +354,7 @@ namespace dftfe {
  * periodic boundary conditions
  */
 
-#ifdef ENABLE_PERIODIC_BC
+#ifdef USE_COMPLEX
  std::complex<double> innerProduct(vectorType & a,
  vectorType & b);
 
@@ -517,7 +517,7 @@ namespace dftfe {
  IndexSet d_locallyOwnedProjectorIdsCurrentProcess;
  IndexSet d_ghostProjectorIdsCurrentProcess;
  std::map<std::pair<unsigned int,unsigned int>, unsigned int> d_projectorIdsNumberingMapCurrentProcess;
-#ifdef ENABLE_PERIODIC_BC
+#ifdef USE_COMPLEX
  std::vector<std::vector<std::vector<std::vector<std::complex<double> > > > > d_nonLocalProjectorElementMatrices,d_nonLocalProjectorElementMatricesConjugate;
  std::vector<dealii::parallel::distributed::Vector<std::complex<double> > > d_projectorKetTimesVectorPar;
 #else

diff --git a/include/eigen.h b/include/eigen.h
@@ -56,7 +56,7 @@ namespace dftfe{
 
 
 
-#ifdef ENABLE_PERIODIC_BC
+#ifdef USE_COMPLEX
  /**
  * @brief Compute discretized operator matrix times complex type multi-vectors and add it to the existing dst vector
  *
@@ -247,7 +247,7 @@ namespace dftfe{
 
 
 
-#ifdef ENABLE_PERIODIC_BC
+#ifdef USE_COMPLEX
 
  /**
  * @brief finite-element cell level stiffness matrix with first dimension traversing the cell id(in the order of macro-cell and subcell)
@@ -296,7 +296,7 @@ namespace dftfe{
 #endif
 
 
-#ifdef ENABLE_PERIODIC_BC
+#ifdef USE_COMPLEX
  /**
  * @brief implementation of non-local Hamiltonian matrix-vector product using non-local discretized projectors at cell-level for complex data type
  * @param src Vector containing current values of source array with multi-vector array stored 

diff --git a/include/force.h b/include/force.h
@@ -113,7 +113,7 @@ namespace dftfe {
  */
  void printAtomsForces();
 
-#ifdef ENABLE_PERIODIC_BC
+#ifdef USE_COMPLEX
  /** @brief computes the configurational stress on the domain corresponding to
  * affine deformation of the periodic cell.
  *
@@ -179,7 +179,7 @@ namespace dftfe {
 
  void distributeForceContributionFPSPLocalGammaAtoms(const std::map<unsigned int, std::vector<double> > & forceContributionFPSPLocalGammaAtoms);
 
-#ifdef ENABLE_PERIODIC_BC
+#ifdef USE_COMPLEX
  void FnlGammaAtomsElementalContributionPeriodic
  (std::map<unsigned int, std::vector<double> > & forceContributionFnlGammaAtoms,
  FEEvaluation<C_DIM,1,C_num1DQuad<FEOrder>(),C_DIM> & forceEval,
@@ -223,7 +223,7 @@ namespace dftfe {
 
  void computeAtomsForcesGaussianGenerator(bool allowGaussianOverlapOnAtoms=false);
 
-#ifdef ENABLE_PERIODIC_BC
+#ifdef USE_COMPLEX
  void computeStressEself();
 
  void computeStressEEshelbyEPSPEnlEk();
@@ -254,15 +254,15 @@ namespace dftfe {
  /// This vector doesn't contain contribution from terms which have sums over k points.
  vectorType d_configForceVectorLinFE;
 
-#ifdef ENABLE_PERIODIC_BC
+#ifdef USE_COMPLEX
  /// Parallel distributed vector field which stores the configurational force for each fem node corresponding
  /// to linear shape function generator (see equations 52-53 in (https://arxiv.org/abs/1712.05535)).
  /// This vector only contains contribution from terms which have sums over k points.
  vectorType d_configForceVectorLinFEKPoints;
 #endif
 
 
-#ifdef ENABLE_PERIODIC_BC
+#ifdef USE_COMPLEX
  /* Storage for precomputed nonlocal pseudopotential quadrature data. This is to speedup the
  * configurational force computation. Data format: vector(numNonLocalAtomsCurrentProcess with
  * non-zero compact support, vector(number pseudo wave functions,map<cellid,num_quad_points*2>)).
@@ -334,15 +334,15 @@ namespace dftfe {
  /// Storage for configurational force on all global atoms.
  std::vector<double> d_globalAtomsGaussianForces;
 
-#ifdef ENABLE_PERIODIC_BC
+#ifdef USE_COMPLEX
  /* Part of the configurational force which is summed over k points.
  * It is a temporary data structure required for force evaluation (d_globalAtomsGaussianForces)
  * when parallization over k points is on.
  */
  std::vector<double> d_globalAtomsGaussianForcesKPoints;
 #endif
 
-#ifdef ENABLE_PERIODIC_BC
+#ifdef USE_COMPLEX
 
  /// Storage for configurational stress tensor
  Tensor<2,C_DIM,double> d_stress;

diff --git a/include/geoOptCell.h b/include/geoOptCell.h
@@ -15,7 +15,7 @@
 
 #ifndef geoOptCell_H_
 #define geoOptCell_H_
-#ifdef ENABLE_PERIODIC_BC
+#ifdef USE_COMPLEX
 #include "nonlinearSolverProblem.h"
 #include "constants.h"
 

diff --git a/include/operator.h b/include/operator.h
@@ -87,7 +87,7 @@ namespace dftfe{
  * @param cellMap precomputed cell-local index id map of the multi-wavefunction field
  * @param Y Vector containing multi-component fields after operator times vectors product
  */
-#ifdef ENABLE_PERIODIC_BC
+#ifdef USE_COMPLEX
  virtual void HX(dealii::parallel::distributed::Vector<std::complex<double> > & X,
  const unsigned int numberComponents,
  const std::vector<std::vector<dealii::types::global_dof_index> > & macroCellMap,
@@ -112,7 +112,7 @@ namespace dftfe{
  * @param X given orthogonal basis vectors
  * @return ProjMatrix projected small matrix 
  */
-#ifdef ENABLE_PERIODIC_BC
+#ifdef USE_COMPLEX
  virtual void XtHX(std::vector<vectorType> & X,
  std::vector<std::complex<double> > & ProjHam) = 0;
 #else

diff --git a/setup.sh b/setup.sh
@@ -20,39 +20,39 @@ if [ $optimizedMode == 1 ]; then
  # Control will enter here if build directory exists.
  cd build
  cd release
- echo -e "${Blu}Building Non-Periodic executable in Optimized (Release) mode...${RCol}"
- mkdir -p nonPeriodic && cd nonPeriodic && cmake -DCMAKE_C_COMPILER=mpicc -DCMAKE_CXX_COMPILER=mpicxx -DCMAKE_CXX_FLAGS_RELEASE="-O3" -DCMAKE_BUILD_TYPE=Release -DDEAL_II_DIR=$dealiiPetscRealDir -DALGLIB_DIR=$alglibDir -DLIBXC_DIR=$libxcDir -DSPGLIB_DIR=$spglibDir ../../../. && make -j 4 && cd ..
- echo -e "${Blu}Building Periodic executable in Optimized (Release) mode...${RCol}"
- mkdir -p periodic && cd periodic && cmake -DCMAKE_C_COMPILER=mpicc -DCMAKE_CXX_COMPILER=mpicxx -DCMAKE_CXX_FLAGS_RELEASE="-O3" -DCMAKE_BUILD_TYPE=Release -DDEAL_II_DIR=$dealiiPetscComplexDir -DALGLIB_DIR=$alglibDir -DLIBXC_DIR=$libxcDir -DSPGLIB_DIR=$spglibDir ../../../. && make -j 4 && cd ../..
+ echo -e "${Blu}Building Double executable in Optimized (Release) mode...${RCol}"
+ mkdir -p double && cd double && cmake -DCMAKE_C_COMPILER=mpicc -DCMAKE_CXX_COMPILER=mpicxx -DCMAKE_CXX_FLAGS_RELEASE="-O3" -DCMAKE_BUILD_TYPE=Release -DDEAL_II_DIR=$dealiiPetscRealDir -DALGLIB_DIR=$alglibDir -DLIBXC_DIR=$libxcDir -DSPGLIB_DIR=$spglibDir ../../../. && make -j 4 && cd ..
+ echo -e "${Blu}Building Complex executable in Optimized (Release) mode...${RCol}"
+ mkdir -p complex && cd complex && cmake -DCMAKE_C_COMPILER=mpicc -DCMAKE_CXX_COMPILER=mpicxx -DCMAKE_CXX_FLAGS_RELEASE="-O3" -DCMAKE_BUILD_TYPE=Release -DDEAL_II_DIR=$dealiiPetscComplexDir -DALGLIB_DIR=$alglibDir -DLIBXC_DIR=$libxcDir -DSPGLIB_DIR=$spglibDir ../../../. && make -j 4 && cd ../..
  else
  rm -rf build/release
  echo -e "${Blu}Creating build directory...${RCol}"
  mkdir -p build && cd build
  mkdir -p release && cd release
- echo -e "${Blu}Building Non-Periodic executable in Optimized (Release) mode...${RCol}"
- mkdir -p nonPeriodic && cd nonPeriodic && cmake -DCMAKE_C_COMPILER=mpicc -DCMAKE_CXX_COMPILER=mpicxx -DCMAKE_CXX_FLAGS_RELEASE="-O3" -DCMAKE_BUILD_TYPE=Release -DDEAL_II_DIR=$dealiiPetscRealDir -DALGLIB_DIR=$alglibDir -DLIBXC_DIR=$libxcDir -DSPGLIB_DIR=$spglibDir ../../../. && make -j 4 && cd ..
- echo -e "${Blu}Building Periodic executable in Optimized (Release) mode...${RCol}"
- mkdir -p periodic && cd periodic && cmake -DCMAKE_C_COMPILER=mpicc -DCMAKE_CXX_COMPILER=mpicxx -DCMAKE_CXX_FLAGS_RELEASE="-O3" -DCMAKE_BUILD_TYPE=Release -DDEAL_II_DIR=$dealiiPetscComplexDir -DALGLIB_DIR=$alglibDir -DLIBXC_DIR=$libxcDir -DSPGLIB_DIR=$spglibDir ../../../. && make -j 4 && cd ../..
+ echo -e "${Blu}Building Double executable in Optimized (Release) mode...${RCol}"
+ mkdir -p double && cd double && cmake -DCMAKE_C_COMPILER=mpicc -DCMAKE_CXX_COMPILER=mpicxx -DCMAKE_CXX_FLAGS_RELEASE="-O3" -DCMAKE_BUILD_TYPE=Release -DDEAL_II_DIR=$dealiiPetscRealDir -DALGLIB_DIR=$alglibDir -DLIBXC_DIR=$libxcDir -DSPGLIB_DIR=$spglibDir ../../../. && make -j 4 && cd ..
+ echo -e "${Blu}Building Complex executable in Optimized (Release) mode...${RCol}"
+ mkdir -p complex && cd complex && cmake -DCMAKE_C_COMPILER=mpicc -DCMAKE_CXX_COMPILER=mpicxx -DCMAKE_CXX_FLAGS_RELEASE="-O3" -DCMAKE_BUILD_TYPE=Release -DDEAL_II_DIR=$dealiiPetscComplexDir -DALGLIB_DIR=$alglibDir -DLIBXC_DIR=$libxcDir -DSPGLIB_DIR=$spglibDir ../../../. && make -j 4 && cd ../..
  fi
 else
  if [ -d "build/debug" ]; then
  echo -e "${Blu}build/debug directory already present${RCol}"
  # Control will enter here if build directory exists.
  cd build
  cd debug
- echo -e "${Blu}Building Non-Periodic executable in Debug mode...${RCol}"
- mkdir -p nonPeriodic && cd nonPeriodic && cmake -DCMAKE_C_COMPILER=mpicc -DCMAKE_CXX_COMPILER=mpicxx -DCMAKE_BUILD_TYPE=Debug -DDEAL_II_DIR=$dealiiPetscRealDir -DALGLIB_DIR=$alglibDir -DLIBXC_DIR=$libxcDir -DSPGLIB_DIR=$spglibDir ../../../. && make -j 4 && cd ..
- echo -e "${Blu}Building Periodic executable in Debug mode...${RCol}"
- mkdir -p periodic && cd periodic && cmake -DCMAKE_C_COMPILER=mpicc -DCMAKE_CXX_COMPILER=mpicxx -DCMAKE_BUILD_TYPE=Debug -DDEAL_II_DIR=$dealiiPetscComplexDir -DALGLIB_DIR=$alglibDir -DLIBXC_DIR=$libxcDir -DSPGLIB_DIR=$spglibDir ../../../. && make -j 4 && cd ../..
+ echo -e "${Blu}Building Double executable in Debug mode...${RCol}"
+ mkdir -p double && cd double && cmake -DCMAKE_C_COMPILER=mpicc -DCMAKE_CXX_COMPILER=mpicxx -DCMAKE_BUILD_TYPE=Debug -DDEAL_II_DIR=$dealiiPetscRealDir -DALGLIB_DIR=$alglibDir -DLIBXC_DIR=$libxcDir -DSPGLIB_DIR=$spglibDir ../../../. && make -j 4 && cd ..
+ echo -e "${Blu}Building Complex executable in Debug mode...${RCol}"
+ mkdir -p complex && cd complex && cmake -DCMAKE_C_COMPILER=mpicc -DCMAKE_CXX_COMPILER=mpicxx -DCMAKE_BUILD_TYPE=Debug -DDEAL_II_DIR=$dealiiPetscComplexDir -DALGLIB_DIR=$alglibDir -DLIBXC_DIR=$libxcDir -DSPGLIB_DIR=$spglibDir ../../../. && make -j 4 && cd ../..
  else
  rm -rf build/debug
  echo -e "${Blu}Creating build directory...${RCol}"
  mkdir -p build && cd build
  mkdir -p debug && cd debug
- echo -e "${Blu}Building Non-Periodic executable in Debug mode...${RCol}"
- mkdir -p nonPeriodic && cd nonPeriodic && cmake -DCMAKE_C_COMPILER=mpicc -DCMAKE_CXX_COMPILER=mpicxx -DCMAKE_BUILD_TYPE=Debug -DDEAL_II_DIR=$dealiiPetscRealDir -DALGLIB_DIR=$alglibDir -DLIBXC_DIR=$libxcDir -DSPGLIB_DIR=$spglibDir ../../../. && make -j 4 && cd ..
- echo -e "${Blu}Building Periodic executable in Debug mode...${RCol}"
- mkdir -p periodic && cd periodic && cmake -DCMAKE_C_COMPILER=mpicc -DCMAKE_CXX_COMPILER=mpicxx -DCMAKE_BUILD_TYPE=Debug -DDEAL_II_DIR=$dealiiPetscComplexDir -DALGLIB_DIR=$alglibDir -DLIBXC_DIR=$libxcDir -DSPGLIB_DIR=$spglibDir ../../../. && make -j 4 && cd ../..
+ echo -e "${Blu}Building Double executable in Debug mode...${RCol}"
+ mkdir -p double && cd double && cmake -DCMAKE_C_COMPILER=mpicc -DCMAKE_CXX_COMPILER=mpicxx -DCMAKE_BUILD_TYPE=Debug -DDEAL_II_DIR=$dealiiPetscRealDir -DALGLIB_DIR=$alglibDir -DLIBXC_DIR=$libxcDir -DSPGLIB_DIR=$spglibDir ../../../. && make -j 4 && cd ..
+ echo -e "${Blu}Building Complex executable in Debug mode...${RCol}"
+ mkdir -p complex && cd complex && cmake -DCMAKE_C_COMPILER=mpicc -DCMAKE_CXX_COMPILER=mpicxx -DCMAKE_BUILD_TYPE=Debug -DDEAL_II_DIR=$dealiiPetscComplexDir -DALGLIB_DIR=$alglibDir -DLIBXC_DIR=$libxcDir -DSPGLIB_DIR=$spglibDir ../../../. && make -j 4 && cd ../..
  fi
 fi
 echo -e "${Blu}Build complete.${RCol}"
diff --git a/src/dft/density.cc b/src/dft/density.cc
@@ -68,7 +68,7 @@ void dftClass<FEOrder>::compute_rhoOut()
  std::fill(rhoTempSpinPolarized.begin(),rhoTempSpinPolarized.end(),0.0);
  }
 
-#ifdef ENABLE_PERIODIC_BC
+#ifdef USE_COMPLEX
  std::vector<Vector<double> > tempPsi(num_quad_points), tempPsi2(num_quad_points);
  for (unsigned int q_point=0; q_point<num_quad_points; ++q_point)
  {
@@ -90,7 +90,7 @@ void dftClass<FEOrder>::compute_rhoOut()
  (*gradRhoOutValuesSpinPolarized)[cell->id()] = std::vector<double>(6*num_quad_points);
  std::fill(gradRhoTempSpinPolarized.begin(),gradRhoTempSpinPolarized.end(),0.0);
  }
-#ifdef ENABLE_PERIODIC_BC
+#ifdef USE_COMPLEX
  std::vector<std::vector<Tensor<1,3,double> > > tempGradPsi(num_quad_points), tempGradPsi2(num_quad_points);
  for(unsigned int q_point = 0; q_point < num_quad_points; ++q_point)
  {
@@ -121,7 +121,7 @@ void dftClass<FEOrder>::compute_rhoOut()
  //
  factor=(eigenValues[kPoint][i+dftParameters::spinPolarized*numEigenValues]-fermiEnergy)/(C_kb*dftParameters::TVal);
  double partialOccupancy2 = (factor >= 0)?std::exp(-factor)/(1.0 + std::exp(-factor)):1.0/(1.0 + std::exp(factor));
-#ifdef ENABLE_PERIODIC_BC
+#ifdef USE_COMPLEX
  if(dftParameters::spinPolarized==1)
  {
  rhoTempSpinPolarized[2*q_point] += partialOccupancy*d_kPointWeights[kPoint]*(tempPsi[q_point](0)*tempPsi[q_point](0) + tempPsi[q_point](1)*tempPsi[q_point](1));
@@ -229,7 +229,7 @@ void dftClass<FEOrder>::compute_rhoOut()
  //
  factor=(eigenValues[kPoint][i+dftParameters::spinPolarized*numEigenValues]-fermiEnergy)/(C_kb*dftParameters::TVal);
  double partialOccupancy2 = (factor >= 0)?std::exp(-factor)/(1.0 + std::exp(-factor)):1.0/(1.0 + std::exp(factor));
-#ifdef ENABLE_PERIODIC_BC
+#ifdef USE_COMPLEX
  if(dftParameters::spinPolarized==1)
  {
  rhoTempSpinPolarized[2*q_point] += partialOccupancy*d_kPointWeights[kPoint]*(tempPsi[q_point](0)*tempPsi[q_point](0) + tempPsi[q_point](1)*tempPsi[q_point](1));

diff --git a/src/dft/dft.cc b/src/dft/dft.cc
@@ -75,7 +75,7 @@ namespace dftfe {
  template<unsigned int FEOrder>
  dftClass<FEOrder>::dftClass(const MPI_Comm &mpi_comm_replica,const MPI_Comm &_interpoolcomm):
  FE (FE_Q<3>(QGaussLobatto<1>(FEOrder+1)), 1),
-#ifdef ENABLE_PERIODIC_BC
+#ifdef USE_COMPLEX
  FEEigen (FE_Q<3>(QGaussLobatto<1>(FEOrder+1)), 2),
 #else
  FEEigen (FE_Q<3>(QGaussLobatto<1>(FEOrder+1)), 1),
@@ -99,7 +99,7 @@ namespace dftfe {
  symmetryPtr= new symmetryClass<FEOrder>(this, mpi_comm_replica, _interpoolcomm);
  geoOptIonPtr= new geoOptIon<FEOrder>(this, mpi_comm_replica);
 
-#ifdef ENABLE_PERIODIC_BC
+#ifdef USE_COMPLEX
  geoOptCellPtr= new geoOptCell<FEOrder>(this, mpi_comm_replica);
 #endif
  }
@@ -111,7 +111,7 @@ namespace dftfe {
  matrix_free_data.clear();
  delete forcePtr;
  delete geoOptIonPtr;
-#ifdef ENABLE_PERIODIC_BC
+#ifdef USE_COMPLEX
  delete geoOptCellPtr;
 #endif
  }
@@ -235,7 +235,7 @@ namespace dftfe {
  //estimate total number of wave functions
  determineOrbitalFilling();
 
-#ifdef ENABLE_PERIODIC_BC
+#ifdef USE_COMPLEX
  generateMPGrid();
 #else
  d_kPointCoordinates.resize(3,0.0);
@@ -316,7 +316,7 @@ namespace dftfe {
 
  internaldft::convertToCellCenteredCartesianCoordinates(atomLocations,
  d_domainBoundingVectors);
-#ifdef ENABLE_PERIODIC_BC
+#ifdef USE_COMPLEX
  recomputeKPointCoordinates();
 #endif
  if (dftParameters::verbosity==2)
@@ -380,7 +380,7 @@ namespace dftfe {
  //initialize dofHandlers and hanging-node constraints and periodic constraints on the unmoved Mesh
  //
  initUnmovedTriangulation(triangulationPar);
-#ifdef ENABLE_PERIODIC_BC
+#ifdef USE_COMPLEX
  if (dftParameters::useSymm)
  symmetryPtr->initSymmetry() ;
 #endif
@@ -463,7 +463,7 @@ namespace dftfe {
  }
  else if (!dftParameters::isIonOpt && dftParameters::isCellOpt)
  {
-#ifdef ENABLE_PERIODIC_BC
+#ifdef USE_COMPLEX
  geoOptCellPtr->init();
  geoOptCellPtr->run();
 #else
@@ -472,7 +472,7 @@ namespace dftfe {
  }
  else if (dftParameters::isIonOpt && dftParameters::isCellOpt)
  {
-#ifdef ENABLE_PERIODIC_BC
+#ifdef USE_COMPLEX
  //first relax ion positions in the starting cell configuration
  geoOptIonPtr->init();
  geoOptIonPtr->run();
@@ -830,7 +830,7 @@ namespace dftfe {
 
  }
  computing_timer.enter_section("compute rho");
-#ifdef ENABLE_PERIODIC_BC
+#ifdef USE_COMPLEX
  if(dftParameters::useSymm){
  symmetryPtr->computeLocalrhoOut();
  symmetryPtr->computeAndSymmetrize_rhoOut();
@@ -1002,7 +1002,7 @@ namespace dftfe {
  forcePtr->printAtomsForces();
  computing_timer.exit_section("ion force");
  }
-#ifdef ENABLE_PERIODIC_BC
+#ifdef USE_COMPLEX
  if (dftParameters::isCellStress)
  {
  computing_timer.enter_section("cell stress");

diff --git a/src/dft/electrostaticPRefinedEnergy.cc b/src/dft/electrostaticPRefinedEnergy.cc
@@ -41,7 +41,7 @@ void dftClass<FEOrder>::computeElectrostaticEnergyPRefined()
  dealii::ConstraintMatrix constraintsPRefined;
  constraintsPRefined.reinit(locallyRelevantDofs);
  dealii::DoFTools::make_hanging_node_constraints(dofHandlerPRefined, constraintsPRefined);
-#ifdef ENABLE_PERIODIC_BC
+#ifdef USE_COMPLEX
  std::vector<std::vector<double> > unitVectorsXYZ;
  unitVectorsXYZ.resize(3);
 
@@ -84,7 +84,7 @@ void dftClass<FEOrder>::computeElectrostaticEnergyPRefined()
  dealii::ConstraintMatrix constraintsForTotalPotential;
  constraintsForTotalPotential.reinit(locallyRelevantDofs);
 
-#ifdef ENABLE_PERIODIC_BC
+#ifdef USE_COMPLEX
  locatePeriodicPinnedNodes(dofHandlerPRefined,
  constraintsPRefined,
  constraintsForTotalPotential);
@@ -154,7 +154,7 @@ void dftClass<FEOrder>::computeElectrostaticEnergyPRefined()
  rhoOutPRefinedQuadValues[cellOld->id()] = std::vector<double>(num_quad_points);
 
  fe_values.reinit (cellOld);
-#ifdef ENABLE_PERIODIC_BC
+#ifdef USE_COMPLEX
  std::vector<dealii::Vector<double> > tempPsi(num_quad_points), tempPsi2(num_quad_points);
  for (unsigned int q_point=0; q_point<num_quad_points; ++q_point)
  {
@@ -192,7 +192,7 @@ void dftClass<FEOrder>::computeElectrostaticEnergyPRefined()
 
  for (unsigned int q_point=0; q_point<num_quad_points; ++q_point)
  {
-#ifdef ENABLE_PERIODIC_BC
+#ifdef USE_COMPLEX
  if(dftParameters::spinPolarized==1)
  {
  const double temp1 = partialOccupancy*d_kPointWeights[kPoint]*(tempPsi[q_point](0)*tempPsi[q_point](0) + tempPsi[q_point](1)*tempPsi[q_point](1));

diff --git a/src/dft/fermiEnergy.cc b/src/dft/fermiEnergy.cc
@@ -112,7 +112,7 @@ void dftClass<FEOrder>::compute_fermienergy()
  double fe;
  double R = 1.0;
 
-#ifdef ENABLE_PERIODIC_BC
+#ifdef USE_COMPLEX
  //
  //compute Fermi-energy first by bisection method
  //