using GlobalV::NTHREADS_PER_PROC

- avoiding usage of extern `omp_number` in *parallel_global.cpp*
- add error message for bad OMP setting

Author: QuantumMisaka

source/module_base/global_variable.cpp

@@ -17,7 +17,7 @@ namespace GlobalV
 //----------------------------------------------------------
 
 int NPROC = 1; ///< global number of process
-int THREAD_PER_PROC = 1; ///< global number of thread per process
+int NTHREAD_PER_PROC = 1; ///< global number of thread per process
 int KPAR = 1;  ///< global number of pools
 int KPAR_LCAO = 1; ///< global number of pools for LCAO diagonalization only
 int MY_RANK = 0; ///< global index of process

source/module_base/global_variable.h

@@ -17,7 +17,7 @@ namespace GlobalV
 // EXPLAIN : Parallel information
 // GLOBAL VARIABLES :
 // NAME : NPROC( global number of process )
-// NAME : THREAD_PER_PROC ( global number of threads per process )
+// NAME : NTHREAD_PER_PROC ( global number of threads per process )
 // NAME : KPAR( global number of pools )
 // NAME : MY_RANK( global index of process )
 // NAME : MY_POOL( global index of pool (count in pool))
@@ -32,7 +32,7 @@ namespace GlobalV
 // NAME : KPAR_LCAO ( global number of pools for LCAO diagonalization only)
 //========================================================================
 extern int NPROC;
-extern int THREAD_PER_PROC;
+extern int NTHREAD_PER_PROC;
 extern int KPAR;
 extern int MY_RANK;
 extern int MY_POOL;

source/module_base/parallel_global.cpp

@@ -139,6 +139,7 @@ void Parallel_Global::read_mpi_parameters(int argc, char** argv, int& NPROC, int
 #endif
     mpi_number = process_num;
     omp_number = current_thread_num;
+    GlobalV::NTHREAD_PER_PROC = current_thread_num;
     if (current_thread_num * process_num > max_thread_num && local_rank == 0)
     {
         std::stringstream mess;
@@ -150,6 +151,8 @@ void Parallel_Global::read_mpi_parameters(int argc, char** argv, int& NPROC, int
         // the user may take their own risk by set the OMP_NUM_THREADS env var.
         if (std::getenv("OMP_NUM_THREADS") == nullptr)
         {
+            // print error message
+            std::cerr << "Error: OMP_NUM_THREADS setting is invalid. Please set it to a proper value." << std::endl;
             exit(1);
         }
     }

source/module_io/print_info.cpp

@@ -2,7 +2,6 @@
 
 #include "module_base/global_variable.h"
 #include "module_parameter/parameter.h"
-#include "module_base/parallel_global.h"
 
 
 namespace ModuleIO
@@ -92,7 +91,7 @@ void setup_parameters(UnitCell& ucell, K_Vectors& kv)
 		}
 
 		std::cout << std::setw(12) << GlobalV::NPROC
-		     << std::setw(12) << Parallel_Global::omp_number * GlobalV::NPROC;
+		     << std::setw(12) << GlobalV::NTHREAD_PER_PROC * GlobalV::NPROC;
 		if (orbinfo) { std::cout << std::setw(12) << PARAM.globalv.nlocal; }
 
 		std::cout << std::endl;