Feature: add macro definition __DEBUG for test-only message

CMakeLists.txt

@@ -17,7 +17,7 @@ option(USE_CUDA "Enable support to CUDA for PW." OFF)
 option(ENABLE_FLOAT_FFTW "Enable support to single precision FFTW library." OFF)
 # option(USE_CUSOLVER_LCAO "Enable support to CUSOLVER for LCAO." OFF) # broken
 option(USE_ROCM "Enable support to ROCm." OFF)
-option(USE_OPENMP " Enable OpenMP in abacus." ON)
+option(USE_OPENMP "Enable OpenMP in ABACUS." ON)
 option(ENABLE_ASAN "Enable AddressSanitizer" OFF)
 option(BUILD_TESTING "Build ABACUS unit tests" OFF)
 option(INFO "Enable gathering of math library information" OFF)
@@ -26,6 +26,7 @@ option(ENABLE_LIBRI "Enable EXX with LibRI." OFF)
 option(USE_ELPA "Enable ELPA" ON)
 option(USE_ABACUS_LIBM "Build libmath from source to speed up." ON)
 option(GIT_SUBMODULE "Check submodules during build" ON)
+option(DEBUG_INFO "Print message for developers to debug." OFF)
 # Do not enable it if generated code will run on different CPUs
 option(ENABLE_NATIVE_OPTIMIZATION "Enable compilation optimization for the native machine's CPU type" OFF)
 
@@ -124,6 +125,10 @@ else()
   set(ENABLE_LIBRI OFF)
 endif()
 
+if(DEBUG_INFO)
+  add_compile_definitions(__DEBUG)
+endif()
+
 find_package(MPI REQUIRED)
 include_directories(${MPI_CXX_INCLUDE_PATH})
 target_link_libraries(${ABACUS_BIN_NAME} MPI::MPI_CXX)

source/module_base/tool_title.h

@@ -15,9 +15,33 @@
 namespace ModuleBase
 {
 
-void TITLE(const std::string &class_function_name,const bool disable=true);
-void TITLE(const std::string &class_name,const std::string &function_name,const bool disable=true);
-void TITLE(std::ofstream &ofs,const std::string &class_name,const std::string &function_name,const bool disable=true);
+void TITLE(
+    const std::string &class_function_name,
+#ifndef __DEBUG
+    const bool disable=true
+#else
+    const bool disable=false
+#endif
+);
+void TITLE(
+    const std::string &class_name,
+    const std::string &function_name,
+#ifndef __DEBUG
+    const bool disable=true
+#else
+    const bool disable=false
+#endif
+);
+void TITLE(
+    std::ofstream &ofs,
+    const std::string &class_name,
+    const std::string &function_name,
+#ifndef __DEBUG
+    const bool disable=true
+#else
+    const bool disable=false
+#endif
+);
 }
 
 #endif

source/module_cell/module_symmetry/symmetry.cpp

@@ -1169,10 +1169,12 @@ void Symmetry::pricell(double* pos)
     this->p3.y=plat.e32;
     this->p3.z=plat.e33;
 
+#ifdef __DEBUG
     GlobalV::ofs_running<<"lattice vectors of primitive cell (initial):"<<std::endl;
     GlobalV::ofs_running<<p1.x<<" "<<p1.y<<" "<<p1.z<<std::endl;
     GlobalV::ofs_running<<p2.x<<" "<<p2.y<<" "<<p2.z<<std::endl;
     GlobalV::ofs_running<<p3.x<<" "<<p3.y<<" "<<p3.z<<std::endl;
+#endif
 
     // get the optimized primitive cell
     UnitCell tmp_ucell;
@@ -1192,10 +1194,12 @@ void Symmetry::pricell(double* pos)
     this->plat.e32=p3.y;
     this->plat.e33=p3.z;
 
+#ifdef __DEBUG
     GlobalV::ofs_running<<"lattice vectors of primitive cell (optimized):"<<std::endl;
     GlobalV::ofs_running<<p1.x<<" "<<p1.y<<" "<<p1.z<<std::endl;
     GlobalV::ofs_running<<p2.x<<" "<<p2.y<<" "<<p2.z<<std::endl;
     GlobalV::ofs_running<<p3.x<<" "<<p3.y<<" "<<p3.z<<std::endl;
+#endif
 
     GlobalV::ofs_running<<"(for primitive cell:)"<<std::endl;
     Symm_Other::print1(this->pbrav, this->pcel_const, GlobalV::ofs_running);

source/module_gint/gint_gamma_vl.cpp

@@ -209,9 +209,11 @@ void Gint_Gamma::vl_grid_to_2D(const int lgd_now, LCAO_Matrix &lm, const bool ne
                            this->receiver_size_process, this->receiver_displacement_process,
                            this->receiver_size, this->receiver_buffer);
         #endif
+#ifdef __DEBUG
         ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running, "vlocal exchange index is built");
         ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running, "buffer size(M):", (this->sender_size+this->receiver_size)*sizeof(double)/1024/1024);
         ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running, "buffer index size(M):", (this->sender_index_size+this->receiver_index_size)*sizeof(int)/1024/1024);
+#endif
         ModuleBase::timer::tick("Gint_Gamma","distri_vl_index");
     }
 
@@ -231,15 +233,21 @@ void Gint_Gamma::vl_grid_to_2D(const int lgd_now, LCAO_Matrix &lm, const bool ne
             this->sender_buffer[i/2]=pvpR_grid[icol*lgd_now+irow];
 		}
     }
+
+#ifdef __DEBUG
     ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running, "vlocal data are put in sender_buffer, size(M):", this->sender_size*8/1024/1024);
+#endif
 
     // use mpi_alltoall to get local data
     #ifdef __MPI
     MPI_Alltoallv(this->sender_buffer, this->sender_size_process, this->sender_displacement_process, MPI_DOUBLE,
                   this->receiver_buffer, this->receiver_size_process,
 					this->receiver_displacement_process, MPI_DOUBLE, lm.ParaV->comm_2D);
     #endif
+
+#ifdef __DEBUG
     ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running, "vlocal data are exchanged, received size(M):", this->receiver_size*8/1024/1024);
+#endif
 
     // put local data to H matrix
     for(int i=0; i<this->receiver_index_size; i+=2)

source/module_hamilt_lcao/hamilt_lcaodft/DM_gamma.cpp

@@ -346,7 +346,9 @@ void Local_Orbital_Charge::cal_dk_gamma_from_2D_pub(void)
 void Local_Orbital_Charge::cal_dk_gamma_from_2D(void)
 {
     ModuleBase::timer::tick("LCAO_Charge","dm_2dTOgrid");
+#ifdef __DEBUG
     ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running,"cal_dk_gamma_from_2D, NSPIN", GlobalV::NSPIN);
+#endif
 
     for(int is=0; is<GlobalV::NSPIN; ++is)
     {
@@ -385,9 +387,11 @@ void Local_Orbital_Charge::cal_dk_gamma_from_2D(void)
             if(sender_buffer[i]!=0) ++nNONZERO;
         }
 
+#ifdef __DEBUG
         ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running,"number of non-zero elements in sender_buffer",nNONZERO);
         ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running,"sender_size",sender_size);
         ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running,"last sender_buffer",sender_buffer[sender_size-1]);
+#endif
 
         // transform data via MPI_Alltoallv
         #ifdef __MPI
@@ -414,10 +418,11 @@ void Local_Orbital_Charge::cal_dk_gamma_from_2D(void)
             if(receiver_buffer[i]!=0) ++nNONZERO;
         }
 
-
+#ifdef __DEBUG
         ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running,"number of non-zero elements in receiver_buffer",nNONZERO);
         ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running,"receiver_size",receiver_size);
         ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running,"last receiver_buffer",receiver_buffer[receiver_size-1]);
+#endif
         // GlobalV::ofs_running<<"DM[0][0:1][0:1] after receiver:"<<std::endl;
         // int idx0=GlobalC::GridT.trace_lo[0];
         // int idx1=GlobalC::GridT.trace_lo[1];

source/module_hamilt_pw/hamilt_pwdft/forces.cpp

@@ -1089,6 +1089,7 @@ void Forces<FPTYPE, Device>::cal_force_scc(ModuleBase::matrix& forcescc, ModuleP
     //for orbital free case
     if(!GlobalC::en.vnew_exist)
     {
+        ModuleBase::timer::tick("Forces", "cal_force_scc");
         return;
     }
 

source/module_io/input_conv.cpp

@@ -31,7 +31,6 @@
 template <typename T> void Input_Conv::parse_expression(const std::string &fn, std::vector<T> &vec)
 {
     ModuleBase::TITLE("Input_Conv", "parse_expression");
-    ModuleBase::timer::tick("Input_Conv", "parse_expression");
     int count = 0;
     std::string pattern("([0-9]+\\*[0-9.]+|[0-9,.]+)");
     std::vector<std::string> str;