Add Finalize function in WARNING QUIT

Author: Critsium-xy

source/module_base/tool_quit.cpp

@@ -1,6 +1,8 @@
 #include "tool_quit.h"
 #ifdef __MPI
 #include "mpi.h"
+#include "module_base/parallel_global.h"
+#include "module_base/parallel_comm.h"
 #endif
 
 #ifdef __NORMAL
@@ -62,6 +64,20 @@ void QUIT(int ret)
 void WARNING_QUIT(const std::string &file,const std::string &description)
 {
 	WARNING_QUIT(file, description, 1);
+
+	#ifdef __MPI /* if it is MPI run, finalize first, then exit */
+	std::cout << "Detecting if MPI has been initialized..."
+	int is_initialized;
+    MPI_Initialized(&is_initialized);
+	if (is_initialized) {
+		std::cout << "Terminating ABACUS with multiprocessing environment." << std::endl;
+		Parallel_Global::finalize_mpi();
+	}
+	else{
+		std::cout << "MPI has not been initialized. Quit normally."
+	}
+	/* but seems this is the only correct way to terminate the MPI */
+#endif
 }
 
 void WARNING_QUIT(const std::string &file,const std::string &description,int ret)

source/module_basis/module_pw/test/CMakeLists.txt

@@ -5,7 +5,7 @@ AddTest(
   SOURCES ../../../module_base/matrix.cpp ../../../module_base/complexmatrix.cpp ../../../module_base/matrix3.cpp ../../../module_base/tool_quit.cpp
           ../../../module_base/mymath.cpp ../../../module_base/timer.cpp ../../../module_base/memory.cpp ../../../module_base/blas_connector.cpp 
           ../../../module_base/libm/branred.cpp ../../../module_base/libm/sincos.cpp 
-      #     ../../../module_psi/kernels/psi_memory_op.cpp 
+          ../../../module_base/parallel_global.cpp ../../../module_base/parallel_comm.cpp
           ../../../module_base/module_device/memory_op.cpp
           depend_mock.cpp pw_test.cpp test1-1-1.cpp test1-1-2.cpp test1-2.cpp test1-3.cpp test1-4.cpp  test1-5.cpp
           test2-1-1.cpp test2-1-2.cpp test2-2.cpp test2-3.cpp 

source/module_basis/module_pw/test/depend_mock.cpp

@@ -8,7 +8,7 @@ namespace GlobalV
     std::ofstream ofs_running;
 }
 #ifdef __MPI
-MPI_Comm POOL_WORLD;
+//MPI_Comm POOL_WORLD;
 namespace Parallel_Reduce
 {
     template<typename T> void reduce_all(T& object) { return; };