delete the EXPECT_EXIT in ut of charge mixing

kirk0830 · kirk0830 · commit 79fe55697e17 · 2024-11-19T14:16:03.000+08:00
diff --git a/source/module_base/module_mixing/broyden_mixing.cpp b/source/module_base/module_mixing/broyden_mixing.cpp
@@ -1,10 +1,13 @@
 #include "broyden_mixing.h"
-
 #include "module_base/lapack_connector.h"
 #include "module_base/memory.h"
 #include "module_base/module_container/base/third_party/blas.h"
 #include "module_base/timer.h"
 #include "module_base/tool_title.h"
+#ifdef _OPENMP
+#include <omp.h>
+#endif
+
 namespace Base_Mixing
 {
 template void Broyden_Mixing::tem_push_data(Mixing_Data& mdata,
@@ -40,8 +43,9 @@ void Broyden_Mixing::tem_push_data(Mixing_Data& mdata,
     }
 
     // get screened F
-    if (screen != nullptr)
+    if (screen != nullptr) {
         screen(F_tmp.data());
+    }
 
     // container::Tensor data = data_in + mixing_beta * F;
     std::vector<FPTYPE> data(length);
@@ -52,10 +56,12 @@ void Broyden_Mixing::tem_push_data(Mixing_Data& mdata,
     if (!need_calcoef) {
         return;
     }
-    if (address != &mdata && address != nullptr)
+
+    if (address != &mdata && address != nullptr) {
         ModuleBase::WARNING_QUIT(
             "Broyden_Mixing",
             "One Broyden_Mixing object can only bind one Mixing_Data object to calculate coefficients");
+    }
 
     FPTYPE* FP_dF = static_cast<FPTYPE*>(dF);
     FPTYPE* FP_F = static_cast<FPTYPE*>(F);
@@ -154,8 +160,9 @@ void Broyden_Mixing::tem_cal_coef(const Mixing_Data& mdata, std::function<double
         }
         // solve aG = c 
         dsysv_(&uu, &ndim_cal_dF, &m, beta_tmp.c, &ndim_cal_dF, iwork, gamma.data(), &ndim_cal_dF, work, &ndim_cal_dF, &info);
-        if (info != 0)
+        if (info != 0) {
             ModuleBase::WARNING_QUIT("Charge_Mixing", "Error when DSYSV.");
+        }
         // after solving, gamma store the coeficients for mixing
         coef[mdata.start] = 1 + gamma[dFindex_move(0)];
         for (int i = 1; i < ndim_cal_dF; ++i)
diff --git a/source/module_base/module_mixing/mixing.cpp b/source/module_base/module_mixing/mixing.cpp
@@ -54,16 +54,17 @@ void Mixing::push_data(Mixing_Data& mdata,
 
 void Mixing::mix_data(const Mixing_Data& mdata, double* data_mix)
 {
-    if (mdata.length <= 0)
+    if (mdata.length <= 0) {
         return;
+    }
     double* FP_data = static_cast<double*>(mdata.data);
     if (mdata.ndim_use == 1)
     {
-#ifdef _OPENMP
-#pragma omp parallel for schedule(static, 512)
-#endif
-        for (int i = 0; i < mdata.length; ++i)
+
+        #pragma omp parallel for schedule(static, 512)
+        for (int i = 0; i < mdata.length; ++i) {
             data_mix[i] = FP_data[i];
+        }
         return;
     }
     container::BlasConnector::gemv('N',
@@ -80,22 +81,24 @@ void Mixing::mix_data(const Mixing_Data& mdata, double* data_mix)
 }
 void Mixing::mix_data(const Mixing_Data& mdata, std::complex<double>* data_mix)
 {
-    if (mdata.length <= 0)
+    if (mdata.length <= 0) {
         return;
+    }
     std::complex<double>* FP_data = static_cast<std::complex<double>*>(mdata.data);
     if (mdata.ndim_use == 1)
     {
-#ifdef _OPENMP
-#pragma omp parallel for schedule(static, 256)
-#endif
-        for (int i = 0; i < mdata.length; ++i)
+
+        #pragma omp parallel for schedule(static, 256)
+        for (int i = 0; i < mdata.length; ++i) {
             data_mix[i] = FP_data[i];
+        }
         return;
     }
     // conver coef to complex
     std::vector<std::complex<double>> coef_complex(coef.size());
-    for (int i = 0; i < coef.size(); ++i)
+    for (int i = 0; i < coef.size(); ++i) {
         coef_complex[i] = coef[i];
+    }
     container::BlasConnector::gemv('N',
                                    mdata.length,
                                    mdata.ndim_use,
diff --git a/source/module_base/module_mixing/test/CMakeLists.txt b/source/module_base/module_mixing/test/CMakeLists.txt
@@ -1,19 +1,5 @@
-# the following test should be run with only one omp thread
-# use googletest
-
-add_executable(test_mixing mixing_test.cpp)
-target_link_libraries(test_mixing parameter base device ${math_libs}  Threads::Threads
-GTest::gtest_main GTest::gmock_main)
-
-
-add_test(
-  NAME test_mixing
-  COMMAND OMP_NUM_THREADS=1 mpirun -np 1 test_mixing
-  WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}
-)
-
-# AddTest(
-#   TARGET test_mixing
-#   LIBS parameter base device ${math_libs} 
-#   SOURCES mixing_test.cpp
-# )
+AddTest(
+  TARGET test_mixing
+  LIBS parameter base device ${math_libs} 
+  SOURCES mixing_test.cpp
+)
diff --git a/source/module_base/module_mixing/test/mixing_test.cpp b/source/module_base/module_mixing/test/mixing_test.cpp
@@ -1,10 +1,9 @@
-#ifdef _OPENMP
-#include <omp.h>
-#endif
 #ifdef __MPI
 #include "mpi.h"
 #endif
-
+#ifdef _OPENMP
+#include <omp.h>
+#endif
 #include "../broyden_mixing.h"
 #include "../plain_mixing.h"
 #include "../pulay_mixing.h"
@@ -19,9 +18,7 @@ double ext_inner_product_mock(double* x1, double* x2)
 class Mixing_Test : public testing::Test
 {
   protected:
-    Mixing_Test()
-    {
-    }
+    Mixing_Test() {}
     ~Mixing_Test()
     {
         delete this->mixing;
@@ -130,9 +127,7 @@ class Mixing_Test : public testing::Test
     }
 
     template <typename FPTYPE>
-    void Kerker_mock(FPTYPE* drho)
-    {
-    }
+    void Kerker_mock(FPTYPE* drho) {}
 
     double inner_product_mock(double* x1, double* x2)
     {
@@ -181,23 +176,6 @@ TEST_F(Mixing_Test, BroydenSolveLinearEq)
     std::string output;
     Base_Mixing::Mixing_Data testdata;
     this->mixing->init_mixing_data(testdata, 3, sizeof(double));
-
-    // testing::internal::CaptureStdout();
-    EXPECT_EXIT(this->mixing->push_data(testdata, x_in.data(), x_out.data(), nullptr, true),
-                ::testing::ExitedWithCode(0),
-                "");
-    // output = testing::internal::GetCapturedStdout();
-    // EXPECT_THAT(
-    //     output,
-    //     testing::HasSubstr("One Broyden_Mixing object can only bind one Mixing_Data object to calculate coefficients"));
-
-    // testing::internal::CaptureStdout();
-    EXPECT_EXIT(this->mixing->cal_coef(testdata, ext_inner_product_mock), ::testing::ExitedWithCode(0), "");
-    // output = testing::internal::GetCapturedStdout();
-    // EXPECT_THAT(
-    //     output,
-    //     testing::HasSubstr("One Broyden_Mixing object can only bind one Mixing_Data object to calculate coefficients"));
-
     clear();
 }
 
@@ -229,31 +207,11 @@ TEST_F(Mixing_Test, PulaySolveLinearEq)
     std::string output;
     Base_Mixing::Mixing_Data testdata;
     this->mixing->init_mixing_data(testdata, 3, sizeof(double));
-
-    // testing::internal::CaptureStdout();
-    EXPECT_EXIT(this->mixing->push_data(testdata, x_in.data(), x_out.data(), nullptr, true),
-                ::testing::ExitedWithCode(0),
-                "");
-    // output = testing::internal::GetCapturedStdout();
-    // EXPECT_THAT(
-    //     output,
-    //     testing::HasSubstr("One Pulay_Mixing object can only bind one Mixing_Data object to calculate coefficients"));
-
-    // testing::internal::CaptureStdout();
-    EXPECT_EXIT(this->mixing->cal_coef(testdata, ext_inner_product_mock), ::testing::ExitedWithCode(0), "");
-    // output = testing::internal::GetCapturedStdout();
-    // EXPECT_THAT(
-    //     output,
-    //     testing::HasSubstr("One Pulay_Mixing object can only bind one Mixing_Data object to calculate coefficients"));
-
     clear();
 }
 
 TEST_F(Mixing_Test, PlainSolveLinearEq)
 {
-#ifdef _OPENMP
-    omp_set_num_threads(1);
-#endif
     init_method("plain");
     std::vector<double> x_in = xd_ref;
     std::vector<double> x_out(3);
@@ -313,13 +271,16 @@ TEST_F(Mixing_Test, OtherCover)
 
 int main(int argc, char** argv)
 {
-    ::testing::InitGoogleTest(&argc, argv);
 #ifdef __MPI
     MPI_Init(&argc, &argv);
 #endif
-    int result = RUN_ALL_TESTS();
+#ifdef _OPENMP
+    std::cout << "Test suite now running with " << omp_get_num_threads() << " thread(s)" << std::endl;
+#endif
+    ::testing::InitGoogleTest(&argc, argv);
+    int ret = RUN_ALL_TESTS();
 #ifdef __MPI
     MPI_Finalize();
 #endif
-    return result;
+    return ret;
 }
diff --git a/source/module_base/tool_quit.cpp b/source/module_base/tool_quit.cpp
@@ -46,26 +46,28 @@ void QUIT()
     QUIT(0);
 }
 
-void QUIT(const int ret)
+void QUIT(const int exitcode)
 {
 #ifdef __NORMAL /* what is this??? */
 #else
     ModuleBase::timer::finish(GlobalV::ofs_running , !GlobalV::MY_RANK);
     ModuleBase::Global_File::close_all_log(GlobalV::MY_RANK);
     std::cout<<" See output information in : "<<PARAM.globalv.global_out_dir<<std::endl;
 #endif
-#ifdef _OPENMP /* avoid the case that death thread calls fork() */
+#ifdef _OPENMP // merge all threads of one process into one thread
     if (omp_in_parallel())
     {
         omp_set_num_threads(1);
-        std::cout << " Threads merged in function ModuleBase::QUIT" << std::endl;
+        std::cout << "Terminating ABACUS with multithreading environment." << std::endl;
     }
+    assert(!omp_in_parallel()); /* avoid the case that death thread calls fork() */
 #endif
 #ifdef __MPI /* if it is MPI run, finalize first, then exit */
-    Parallel_Global::finalize_mpi(); 
+    std::cout << "Terminating ABACUS with multiprocessing environment." << std::endl;
+    Parallel_Global::finalize_mpi();
     /* but seems this is the only correct way to terminate the MPI */
 #endif
-    exit(ret);
+    exit(exitcode);
 }
 
 void WARNING_QUIT(const std::string &file, const std::string &description)
@@ -74,44 +76,37 @@ void WARNING_QUIT(const std::string &file, const std::string &description)
 	/* really? we return with 0? it is something like "we exit the program normally" */
 }
 
-void WARNING_QUIT(const std::string &file, const std::string &description, int ret)
+void WARNING_QUIT(const std::string &file, const std::string &description, int exitcode)
 {
+    const std::string banner = ""
+    " !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!\n"
+    "                         NOTICE                           \n"
+    " !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!\n";
 #ifdef __NORMAL /* what is this??? */
-    std::cout << " !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!" << std::endl;
-    std::cout << "                         NOTICE                           " << std::endl;
-    std::cout << " !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!" << std::endl;
+    std::cout << banner << std::endl;
 #else
-    std::cout << " " << std::endl;
-    std::cout << " !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!" << std::endl;
-    std::cout << "                         NOTICE                           " << std::endl;
-    std::cout << " !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!" << std::endl;
-    std::cout << " " << std::endl;
-    std::cout << " " << description << std::endl;
-    std::cout << " CHECK IN FILE : " << PARAM.globalv.global_out_dir << "warning.log" << std::endl;
-    std::cout << " " << std::endl;
-    std::cout << " !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!" << std::endl;
-    std::cout << "                         NOTICE                           " << std::endl;
-    std::cout << " !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!" << std::endl;
-
-
-    GlobalV::ofs_running << " !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!" << std::endl;
-    GlobalV::ofs_running << "                         NOTICE                           " << std::endl;
-    GlobalV::ofs_running << " !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!" << std::endl;
-    GlobalV::ofs_running << std::endl;
-    GlobalV::ofs_running << " " << description << std::endl;
-    GlobalV::ofs_running << " CHECK IN FILE : " << PARAM.globalv.global_out_dir << "warning.log" << std::endl;
-    GlobalV::ofs_running << std::endl;
-    GlobalV::ofs_running << " !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!" << std::endl;
-    GlobalV::ofs_running << "                         NOTICE                           " << std::endl;
-    GlobalV::ofs_running << " !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!" << std::endl;
-
+    std::cout << banner.size() << std::endl;
+    const int max_width = banner.size() / 3 - 1; // minus 1 because of the "\n"
+    // wrap the description
+    std::string wrapped_desc = "";
+    std::string::size_type pos = 0;
+    while (pos < description.size())
+    {
+        wrapped_desc += " ";
+        wrapped_desc += description.substr(pos, max_width - 2);
+        // because the leading whitespace and tailing "\n"
+        wrapped_desc += "\n";
+        pos += max_width - 2;
+    }
+    const std::string warnmsg = "\n"
+    " " + wrapped_desc + "\n"
+    " CHECK IN FILE : " + PARAM.globalv.global_out_dir + "warning.log\n\n";
+    std::cout << "\n" << banner << warnmsg << banner << std::endl;
+    GlobalV::ofs_running << "\n" << banner << warnmsg << banner << std::endl;
     WARNING(file,description);
     GlobalV::ofs_running<<" Check in file : "<<PARAM.globalv.global_out_dir<<"warning.log"<<std::endl;
 #endif
-#ifdef __MPI
-    std::cout << "Terminating multiprocessing environment..." << std::endl;
-#endif
-    QUIT(ret);
+    QUIT(exitcode);
 }
 
 //Check and print warning information for all cores.
