Fix: if restart but can't find Hexx files, warning and run as usual (automatically initialized the density)

source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/op_exx_lcao.hpp

@@ -207,13 +207,18 @@ OperatorEXX<OperatorLCAO<TK, TR>>::OperatorEXX(HS_Matrix_K<TK>* hsk_in,
             else if (this->add_hexx_type == Add_Hexx_Type::R)
             {
                 // read in Hexx(R)
-                const std::string restart_HR_path = PARAM.globalv.global_readin_dir + "HexxR" + std::to_string(GlobalV::MY_RANK);
-                bool all_exist = true;
+                const std::string restart_HR_path = GlobalC::restart.folder + "HexxR" + std::to_string(GlobalV::MY_RANK);
+                int all_exist = 1;
                 for (int is = 0; is < PARAM.inp.nspin; ++is)
                 {
                     std::ifstream ifs(restart_HR_path + "_" + std::to_string(is) + ".csr");
-                    if (!ifs) { all_exist = false; break; }
+                    if (!ifs) { all_exist = 0; break; }
                 }
+// Add MPI communication to synchronize all_exist across processes
+#ifdef __MPI
+                // don't read in any files if one of the processes doesn't have it
+                MPI_Allreduce(MPI_IN_PLACE, &all_exist, 1, MPI_INT, MPI_MIN, MPI_COMM_WORLD);
+#endif                
                 if (all_exist)
                 {
                     // Read HexxR in CSR format
@@ -228,11 +233,24 @@ OperatorEXX<OperatorLCAO<TK, TR>>::OperatorEXX(HS_Matrix_K<TK>* hsk_in,
                 {
                     // Read HexxR in binary format (old version)
                     const std::string restart_HR_path_cereal = GlobalC::restart.folder + "HexxR_" + std::to_string(GlobalV::MY_RANK);
-                    if (GlobalC::exx_info.info_ri.real_number) {
-                        ModuleIO::read_Hexxs_cereal(restart_HR_path_cereal, *Hexxd);
+                    std::ifstream ifs(restart_HR_path_cereal, std::ios::binary);
+                    int all_exist_cereal = ifs ? 1 : 0;
+#ifdef __MPI                    
+                    MPI_Allreduce(MPI_IN_PLACE, &all_exist_cereal, 1, MPI_INT, MPI_MIN, MPI_COMM_WORLD);
+#endif                     
+                    if (!all_exist_cereal)
+                    {
+                        //no HexxR file in CSR or binary format
+                        this->restart = false;
                     }
-                    else {
-                        ModuleIO::read_Hexxs_cereal(restart_HR_path_cereal, *Hexxc);
+                    else
+                    {
+                        if (GlobalC::exx_info.info_ri.real_number) {
+                            ModuleIO::read_Hexxs_cereal(restart_HR_path_cereal, *Hexxd);
+                        }
+                        else {
+                            ModuleIO::read_Hexxs_cereal(restart_HR_path_cereal, *Hexxc);
+                        }
                     }
                 }
             }

source/module_io/test/read_input_ptest.cpp

@@ -448,6 +448,7 @@ TEST_F(InputParaTest, ParaRead)
 
 // comment out this part of tests, since Parameter is in another directory now, mohan 2025-05-18
 // besides, the following tests will cause strange error in MPI_Finalize()
+// I tried the following modification, it worked well in my own environment, but not in the Github test, Xinyuan 2025-05-25
 /*
 TEST_F(InputParaTest, Check)
 {
@@ -458,20 +459,40 @@ TEST_F(InputParaTest, Check)
         emptyfile << "stru_file    ./support/STRU     \n";
         emptyfile.close();
     }
+    MPI_Barrier(MPI_COMM_WORLD);
+
+    bool original_check_mode = ModuleIO::ReadInput::check_mode;
     ModuleIO::ReadInput::check_mode = true;
     ModuleIO::ReadInput readinput(GlobalV::MY_RANK);
 
-//
     Parameter param;
     testing::internal::CaptureStdout();
-    EXPECT_EXIT(readinput.read_parameters(param, "./empty_INPUT"), ::testing::ExitedWithCode(0), "");
-    std::string output = testing::internal::GetCapturedStdout();
-    EXPECT_THAT(output, testing::HasSubstr("INPUT parameters have been successfully checked!"));
-//
+    try {
+        readinput.read_parameters(param, "./empty_INPUT");
+
+        // if exit normally with exit(0)
+        std::string output = testing::internal::GetCapturedStdout();
+        EXPECT_THAT(output, testing::HasSubstr("INPUT parameters have been successfully checked!"));
+
+    } catch (const std::exception& e) {
+        // if exit with error, then the test is failed
+        std::cerr << "Rank " << GlobalV::MY_RANK << " error: " << e.what() << std::endl;
+        MPI_Abort(MPI_COMM_WORLD, EXIT_FAILURE);
+    } catch (...) {
+        // if exit with unknown error, then the test is failed
+        std::cerr << "Rank " << GlobalV::MY_RANK << " unknown error." << std::endl;
+        MPI_Abort(MPI_COMM_WORLD, EXIT_FAILURE);
+    }
+    // Note : the EXPECT_EXIT is not working with MPI, so we use try-catch to test the exit
+    // EXPECT_EXIT(readinput.read_parameters(param, "./empty_INPUT"), ::testing::ExitedWithCode(0), "");
+    // std::string output = testing::internal::GetCapturedStdout();
+    // EXPECT_THAT(output, testing::HasSubstr("INPUT parameters have been successfully checked!"));
+    MPI_Barrier(MPI_COMM_WORLD);
     if (GlobalV::MY_RANK == 0)
     {
         EXPECT_TRUE(std::remove("./empty_INPUT") == 0);
     }
+    ModuleIO::ReadInput::check_mode = original_check_mode;
 }
 */