Feature: output math lib info into a file

Author: caic99

source/module_base/gather_math_lib_info.cpp

@@ -1,4 +1,5 @@
 // This file defines the math lib wrapper for output information before executing computations.
+#include <ostream>
 #undef GATHER_INFO
 #include "module_base/blas_connector.h"
 #include "module_base/lapack_connector.h"
@@ -19,8 +20,8 @@ void zgemm_i(const char *transa,
              std::complex<double> *c,
              const int *ldc)
 {
-    std::cerr << std::defaultfloat << "zgemm " << *transa << " " << *transb << " " << *m << " " << *n << " " << *k
-              << " " << *alpha << " " << *lda << " " << *ldb << " " << *beta << " " << *ldc << std::endl;
+    GlobalV::ofs_info << std::defaultfloat << "zgemm " << *transa << " " << *transb << " " << *m << " " << *n << " "
+                      << *k << " " << *alpha << " " << *lda << " " << *ldb << " " << *beta << " " << *ldc << std::endl;
     zgemm_(transa, transb, m, n, k, alpha, a, lda, b, ldb, beta, c, ldc);
 }
 
@@ -62,9 +63,9 @@ void zhegvx_i(const int *itype,
               int *ifail,
               int *info)
 {
-    std::cerr << std::defaultfloat <<  "zhegvx " << *itype << " " << *jobz << " " << *range << " " << *uplo << " " << *n
-              << " " << *lda << " " << *ldb << " " << *vl << " " << *vu << " " << *il << " " << *iu << " " << *abstol
-              << " " << *m << " " << *lwork << " " << *info << std::endl;
+    GlobalV::ofs_info << std::defaultfloat << "zhegvx " << *itype << " " << *jobz << " " << *range << " " << *uplo
+                      << " " << *n << " " << *lda << " " << *ldb << " " << *vl << " " << *vu << " " << *il << " " << *iu
+                      << " " << *abstol << " " << *m << " " << *lwork << " " << *info << std::endl;
     zhegvx_(itype, jobz, range, uplo, n, a, lda, b, ldb, vl, vu, il, iu, abstol, m, w, z, ldz, work, lwork, rwork,
             iwork, ifail, info);
 }

source/module_base/global_file.cpp

@@ -64,7 +64,7 @@ void ModuleBase::Global_File::make_dir_out(
 			}
 			else
 			{
-				std::cout << " PROC " << rank << " CAN NOT MAKE THE DIR !!! " << std::endl;	
+				std::cout << " PROC " << rank << " CAN NOT MAKE THE DIR !!! " << std::endl;
 				make_dir = 0;
 			}
         }
@@ -79,7 +79,7 @@ void ModuleBase::Global_File::make_dir_out(
 	if(make_dir==0)
 	{
 		std::cout << " CAN NOT MAKE THE OUT DIR......." << std::endl;
-		ModuleBase::QUIT();		
+		ModuleBase::QUIT();
 	}
 	MPI_Barrier(MPI_COMM_WORLD);
 #endif
@@ -101,7 +101,7 @@ void ModuleBase::Global_File::make_dir_out(
                 }
                 else
                 {
-                    std::cout << " PROC " << rank << " CAN NOT MAKE THE STRU DIR !!! " << std::endl;	
+                    std::cout << " PROC " << rank << " CAN NOT MAKE THE STRU DIR !!! " << std::endl;
                     make_dir_stru = 0;
                 }
             }
@@ -116,7 +116,7 @@ void ModuleBase::Global_File::make_dir_out(
         if(make_dir_stru==0)
         {
             std::cout << " CAN NOT MAKE THE STRU DIR......." << std::endl;
-            ModuleBase::QUIT();		
+            ModuleBase::QUIT();
         }
         MPI_Barrier(MPI_COMM_WORLD);
 #endif
@@ -141,7 +141,10 @@ void ModuleBase::Global_File::make_dir_out(
 
     if(rank==0)
     {
-	    open_log(GlobalV::ofs_warning, "warning", calculation, restart);
+        open_log(GlobalV::ofs_warning, "warning", calculation, restart);
+#ifdef GATHER_INFO
+        open_log(GlobalV::ofs_info, "math_info", calculation, restart);
+#endif
     }
     return;
 }
@@ -220,7 +223,10 @@ void ModuleBase::Global_File::close_all_log(const int rank, const bool out_alllo
 
     if (rank==0)
     {
-        close_log(GlobalV::ofs_warning,"warning.log");
+        close_log(GlobalV::ofs_warning, "warning.log");
+#ifdef GATHER_INFO
+        close_log(GlobalV::ofs_info, "math_info");
+#endif
     }
     return;
 }

source/module_base/global_variable.cpp

@@ -128,14 +128,15 @@ std::string global_wannier_card;
 std::string global_pseudo_dir = "";
 std::string global_orbital_dir = ""; // liuyu add 2021-08-14
 
-std::string global_pseudo_type = "auto"; 
+std::string global_pseudo_type = "auto";
 std::string global_epm_pseudo_card;
 std::string global_out_dir;
 std::string global_readin_dir; // zhengdy modified
 std::string global_stru_dir;
 
 std::ofstream ofs_running;
 std::ofstream ofs_warning;
+std::ofstream ofs_info; // output math lib info
 
 //----------------------------------------------------------
 // EXPLAIN : test level for each class

source/module_base/global_variable.h

@@ -159,6 +159,7 @@ extern std::string global_stru_dir;   // liuyu add 2022-05-24 for MD STRU
 
 extern std::ofstream ofs_running;
 extern std::ofstream ofs_warning;
+extern std::ofstream ofs_info;
 
 //==========================================================
 // EXPLAIN : test level for each class