arrange the order in read_input

Author: Qianruipku

source/driver.cpp

@@ -153,7 +153,7 @@ void Driver::reading()
                                 PARAM.inp.bndpar,
                                 GlobalV::KPAR,
                                 GlobalV::NPROC_IN_STOGROUP,
-                                GlobalV::RANK_IN_STOGROUP,
+                                GlobalV::RANK_IN_BPGROUP,
                                 GlobalV::MY_STOGROUP,
                                 GlobalV::NPROC_IN_POOL,
                                 GlobalV::RANK_IN_POOL,

source/module_base/global_file.cpp

@@ -153,36 +153,32 @@ void ModuleBase::Global_File::make_dir_out(
 #endif
     }
 
-    std::stringstream ss,ss1;
-
     // mohan add 2010-09-12
     if(out_alllog)
     {
-	    ss << "running_" << calculation << "_" << rank + 1;
-	    open_log(GlobalV::ofs_running, ss.str(), calculation, restart);
+	    open_log(GlobalV::ofs_running, PARAM.globalv.log_file, calculation, restart);
         #if defined(__CUDA) || defined(__ROCM)
-        open_log(GlobalV::ofs_device, "device" + std::to_string(rank), calculation, restart);
+        open_log(GlobalV::ofs_device, "device" + std::to_string(rank) + ".log", calculation, restart);
         #endif
     }
     else
     {
 	    if(rank==0)
 	    {
-		    ss << "running_" << calculation;
-		    open_log(GlobalV::ofs_running, ss.str(), calculation, restart);
+		    open_log(GlobalV::ofs_running, PARAM.globalv.log_file, calculation, restart);
             #if defined(__CUDA) || defined(__ROCM)
-            open_log(GlobalV::ofs_device, "device", calculation, restart);
+            open_log(GlobalV::ofs_device, "device.log", calculation, restart);
             #endif
 	    }
     }
 
     if(rank==0)
     {
-        open_log(GlobalV::ofs_warning, "warning", calculation, restart);
+        open_log(GlobalV::ofs_warning, "warning.log", calculation, restart);
     }
 
 #ifdef GATHER_INFO
-    open_log(GlobalV::ofs_info, "math_info_" + std::to_string(rank), calculation, restart);
+    open_log(GlobalV::ofs_info, "math_info_" + std::to_string(rank) + ".log", calculation, restart);
 #endif
 
     return;
@@ -206,7 +202,7 @@ void ModuleBase::Global_File::open_log(std::ofstream &ofs, const std::string &fn
 // PARAM.globalv.global_out_dir : (default dir to store "*.log" file)
 //----------------------------------------------------------
     std::stringstream ss;
-    ss << PARAM.globalv.global_out_dir << fn << ".log";
+    ss << PARAM.globalv.global_out_dir << fn;
 
     if(calculation == "md" && restart)
     {

source/module_base/global_variable.cpp

@@ -24,7 +24,7 @@ int MY_STOGROUP = 0;
 int NPROC_IN_POOL = 1; ///< local number of process in a pool
 int NPROC_IN_STOGROUP = 1;
 int RANK_IN_POOL = 0; ///< global index of pool (count in process), my_rank in each pool
-int RANK_IN_STOGROUP = 0;
+int RANK_IN_BPGROUP = 0;
 int DRANK = -1; ///< mohan add 2012-01-13, must be -1, so we can recognize who
                 ///< didn't in DIAG_WORLD
 int DSIZE = KPAR;

source/module_base/global_variable.h

@@ -37,7 +37,7 @@ extern int MY_STOGROUP;
 extern int NPROC_IN_POOL;
 extern int NPROC_IN_STOGROUP;
 extern int RANK_IN_POOL;
-extern int RANK_IN_STOGROUP;
+extern int RANK_IN_BPGROUP;
 extern int DRANK;
 extern int DSIZE;
 extern int DCOLOR;

source/module_base/parallel_global.cpp

@@ -254,7 +254,7 @@ void Parallel_Global::init_pools(const int& NPROC,
                                  const int& BNDPAR,
                                  const int& KPAR,
                                  int& NPROC_IN_STOGROUP,
-                                 int& RANK_IN_STOGROUP,
+                                 int& RANK_IN_BPGROUP,
                                  int& MY_STOGROUP,
                                  int& NPROC_IN_POOL,
                                  int& RANK_IN_POOL,
@@ -269,7 +269,7 @@ void Parallel_Global::init_pools(const int& NPROC,
                                   BNDPAR,
                                   KPAR,
                                   NPROC_IN_STOGROUP,
-                                  RANK_IN_STOGROUP,
+                                  RANK_IN_BPGROUP,
                                   MY_STOGROUP,
                                   NPROC_IN_POOL,
                                   RANK_IN_POOL,
@@ -317,7 +317,7 @@ void Parallel_Global::divide_pools(const int& NPROC,
                                    const int& BNDPAR,
                                    const int& KPAR,
                                    int& NPROC_IN_STOGROUP,
-                                   int& RANK_IN_STOGROUP,
+                                   int& RANK_IN_BPGROUP,
                                    int& MY_STOGROUP,
                                    int& NPROC_IN_POOL,
                                    int& RANK_IN_POOL,
@@ -359,15 +359,15 @@ void Parallel_Global::divide_pools(const int& NPROC,
     if(BNDPAR > 1)
     {
         NPROC_IN_STOGROUP = kpar_group.ngroups * bndpar_group.nprocs_in_group;
-        RANK_IN_STOGROUP = kpar_group.my_group * bndpar_group.nprocs_in_group + bndpar_group.rank_in_group;
+        RANK_IN_BPGROUP = kpar_group.my_group * bndpar_group.nprocs_in_group + bndpar_group.rank_in_group;
         MY_STOGROUP = bndpar_group.my_group;
-        MPI_Comm_split(MPI_COMM_WORLD, MY_STOGROUP, RANK_IN_STOGROUP, &STO_WORLD);
+        MPI_Comm_split(MPI_COMM_WORLD, MY_STOGROUP, RANK_IN_BPGROUP, &STO_WORLD);
         MPI_Comm_dup(bndpar_group.inter_comm, &PARAPW_WORLD);
     }
     else
     {
         NPROC_IN_STOGROUP = NPROC;
-        RANK_IN_STOGROUP = MY_RANK;
+        RANK_IN_BPGROUP = MY_RANK;
         MY_STOGROUP = 0;
         MPI_Comm_dup(MPI_COMM_WORLD, &STO_WORLD);
         MPI_Comm_split(MPI_COMM_WORLD, MY_RANK, 0, &PARAPW_WORLD);

source/module_base/parallel_global.h

@@ -49,7 +49,7 @@ void init_pools(const int& NPROC,
                 const int& BNDPAR,
                 const int& KPAR,
                 int& NPROC_IN_STOGROUP,
-                int& RANK_IN_STOGROUP,
+                int& RANK_IN_BPGROUP,
                 int& MY_STOGROUP,
                 int& NPROC_IN_POOL,
                 int& RANK_IN_POOL,
@@ -60,7 +60,7 @@ void divide_pools(const int& NPROC,
                   const int& BNDPAR,
                   const int& KPAR,
                   int& NPROC_IN_STOGROUP,
-                  int& RANK_IN_STOGROUP,
+                  int& RANK_IN_BPGROUP,
                   int& MY_STOGROUP,
                   int& NPROC_IN_POOL,
                   int& RANK_IN_POOL,

source/module_base/test/global_file_test.cpp

@@ -80,10 +80,10 @@ TEST_F(GlobalFile,mkdiratom)
 TEST_F(GlobalFile,openlog)
 {
         std::ofstream ofs;
-        ModuleBase::Global_File::open_log(ofs,"Si","md",true);
+        ModuleBase::Global_File::open_log(ofs,"Si.log","md",true);
         EXPECT_TRUE(ofs.is_open());
         ofs.close();
-        ModuleBase::Global_File::open_log(ofs,"Si","md",false);
+        ModuleBase::Global_File::open_log(ofs,"Si.log","md",false);
         EXPECT_TRUE(ofs.is_open());
         ofs.close();
         std::string sss = "Si.log"; 

source/module_cell/test/klist_test_para.cpp

@@ -230,7 +230,7 @@ TEST_F(KlistParaTest, Set)
                                 PARAM.input.bndpar,
                                 GlobalV::KPAR,
                                 GlobalV::NPROC_IN_STOGROUP,
-                                GlobalV::RANK_IN_STOGROUP,
+                                GlobalV::RANK_IN_BPGROUP,
                                 GlobalV::MY_STOGROUP,
                                 GlobalV::NPROC_IN_POOL,
                                 GlobalV::RANK_IN_POOL,
@@ -287,7 +287,7 @@ TEST_F(KlistParaTest, SetAfterVC)
                                 PARAM.input.bndpar,
                                 GlobalV::KPAR,
                                 GlobalV::NPROC_IN_STOGROUP,
-                                GlobalV::RANK_IN_STOGROUP,
+                                GlobalV::RANK_IN_BPGROUP,
                                 GlobalV::MY_STOGROUP,
                                 GlobalV::NPROC_IN_POOL,
                                 GlobalV::RANK_IN_POOL,

source/module_elecstate/elecstate_print.cpp

@@ -174,23 +174,11 @@ void ElecState::print_eigenvalue(std::ofstream& ofs)
     {
         ModuleBase::WARNING_QUIT("print_eigenvalue", "Eigenvalues are too large!");
     }
-    std::stringstream ss;
-    if(PARAM.inp.out_alllog)
-    {
-        ss << PARAM.globalv.global_out_dir << "running_" << PARAM.inp.calculation << "_" << GlobalV::MY_RANK + 1 << ".log";
-    }
-    else
-    {
-        ss << PARAM.globalv.global_out_dir << "running_" << PARAM.inp.calculation << ".log";
-    }
-    std::string filename = ss.str();
+
+    std::string filename = PARAM.globalv.global_out_dir + PARAM.globalv.log_file;
     std::vector<int> ngk_tot = this->klist->ngk;
 
 #ifdef __MPI
-    if(!PARAM.inp.out_alllog)
-    {
-        Parallel_Common::bcast_string(filename);
-    }
     MPI_Allreduce(MPI_IN_PLACE, ngk_tot.data(), nks, MPI_INT, MPI_SUM, POOL_WORLD);
 #endif
 

source/module_elecstate/module_charge/charge_init.cpp

@@ -61,7 +61,7 @@ void Charge::init_rho(elecstate::efermi& eferm_iout,
                 std::stringstream ssc;
                 ssc << PARAM.globalv.global_readin_dir << "SPIN" << is + 1 << "_CHG.cube";
                 if (ModuleIO::read_vdata_palgrid(pgrid,
-                    (PARAM.inp.esolver_type == "sdft" ? GlobalV::RANK_IN_STOGROUP : GlobalV::MY_RANK),
+                    (PARAM.inp.esolver_type == "sdft" ? GlobalV::RANK_IN_BPGROUP : GlobalV::MY_RANK),
                     GlobalV::ofs_running,
                     ssc.str(),
                     this->rho[is],
@@ -150,7 +150,7 @@ void Charge::init_rho(elecstate::efermi& eferm_iout,
                         // mohan update 2012-02-10, sunliang update 2023-03-09
                         if (ModuleIO::read_vdata_palgrid(
                                 pgrid,
-                                (PARAM.inp.esolver_type == "sdft" ? GlobalV::RANK_IN_STOGROUP : GlobalV::MY_RANK),
+                                (PARAM.inp.esolver_type == "sdft" ? GlobalV::RANK_IN_BPGROUP : GlobalV::MY_RANK),
                                 GlobalV::ofs_running,
                                 ssc.str(),
                                 this->kin_r[is],
@@ -223,7 +223,7 @@ void Charge::init_rho(elecstate::efermi& eferm_iout,
                 std::stringstream ssc;
                 ssc << PARAM.globalv.global_readin_dir << "SPIN" << is + 1 << "_CHG.cube";
                 if (ModuleIO::read_vdata_palgrid(pgrid,
-                    (PARAM.inp.esolver_type == "sdft" ? GlobalV::RANK_IN_STOGROUP : GlobalV::MY_RANK),
+                    (PARAM.inp.esolver_type == "sdft" ? GlobalV::RANK_IN_BPGROUP : GlobalV::MY_RANK),
                     GlobalV::ofs_running,
                     ssc.str(),
                     this->rho[is],