Add "#TOTAL ENERGY#" after each ion step (#6342)

* add #TOTAL ENERGY# for each ion step

* fix bug

Author: mohanchen

source/source_esolver/esolver_dp.cpp

@@ -97,7 +97,7 @@ void ESolver_DP::runner(UnitCell& ucell, const int istep)
     const double fact_v = rescaling / (ucell.omega * ModuleBase::Ry_to_eV);
 
     dp_potential *= fact_e;
-    GlobalV::ofs_running << " final etot is " << std::setprecision(11) << dp_potential * ModuleBase::Ry_to_eV << " eV"
+    GlobalV::ofs_running << " #TOTAL ENERGY# " << std::setprecision(11) << dp_potential * ModuleBase::Ry_to_eV << " eV"
                          << std::endl;
 
     for (int i = 0; i < ucell.nat; ++i)

source/source_esolver/esolver_lj.cpp

@@ -77,7 +77,7 @@ void ESolver_LJ::runner(UnitCell& ucell, const int istep)
     }
 
     lj_potential /= 2.0;
-    GlobalV::ofs_running << " final etot is " << std::setprecision(11) << lj_potential * ModuleBase::Ry_to_eV << " eV"
+    GlobalV::ofs_running << " #TOTAL ENERGY# " << std::setprecision(11) << lj_potential * ModuleBase::Ry_to_eV << " eV"
                          << std::endl;
 
     // Post treatment for virial

source/source_io/output_log.cpp

@@ -19,6 +19,7 @@ void output_convergence_after_scf(const bool &convergence, double& energy, std::
     {
         ofs_running << " #SCF IS CONVERGED#" << std::endl;
 //      ofs_running << " final etot is " << std::setprecision(11) << energy * ModuleBase::Ry_to_eV << " eV" << std::endl;
+        ofs_running << " #TOTAL ENERGY# " << std::setprecision(11) << energy * ModuleBase::Ry_to_eV << " eV" << std::endl;
     }
     else
     {

source/source_io/test/outputlog_test.cpp

@@ -36,10 +36,10 @@ TEST(OutputConvergenceAfterSCFTest, TestConvergence) {
     std::string file_content = ss.str();
     ifs_running.close();
 
-    std::string expected_content = " #SCF IS CONVERGED#\n";
+    std::string expected_content = " #SCF IS CONVERGED#\n #TOTAL ENERGY# 27.211396 eV\n";
 
     EXPECT_EQ(file_content, expected_content);
-     std::remove("test_output_convergence.txt");
+    //std::remove("test_output_convergence.txt");
 }
 
 TEST(OutputConvergenceAfterSCFTest, TestNotConvergence) {
@@ -62,7 +62,7 @@ TEST(OutputConvergenceAfterSCFTest, TestNotConvergence) {
 
     EXPECT_EQ(file_content, expected_content);
     EXPECT_EQ(screen_output, expected_content_screen);
-    std::remove("test_output_convergence_noconvergence.txt");
+    //std::remove("test_output_convergence_noconvergence.txt");
 }
 
 // Test the output_efermi function