Improve md calculation stress output in running log

Author: lanshuyue

source/source_io/output_log.cpp

@@ -285,8 +285,8 @@ void print_stress(const std::string& name, const ModuleBase::matrix& scs,
     }
     else
     {
-        title += " (KBAR)";
-        unit = " KBAR";
+        title += " (kbar)";
+        unit = " kbar";
         unit_transform = ModuleBase::RYDBERG_SI / pow(ModuleBase::BOHR_RADIUS_SI, 3) * 1.0e-8;
     }
     std::vector<double> stress_x;
@@ -317,7 +317,7 @@ void print_stress(const std::string& name, const ModuleBase::matrix& scs,
     fmt << stress_x << stress_y << stress_z;
     table = fmt.str();
     ofs << table;
-    if (name == "TOTAL-STRESS")
+    if (name == "TOTAL-STRESS" && PARAM.inp.calculation != "md")
     {
         ofs << " #TOTAL-PRESSURE# (EXCLUDE KINETIC PART OF IONS): " << std::fixed 
                              << std::setprecision(6) << pressure << unit

source/source_md/md_base.cpp

@@ -184,6 +184,13 @@ void MD_base::print_md(std::ofstream& ofs, const bool& cal_stress)
               << std::endl;
 
     // running_log output
+    
+    if (cal_stress)
+    {
+        MD_func::print_stress(ofs, virial, stress);
+	ofs << std::endl;
+    }
+
     ofs.unsetf(std::ios::fixed);
     ofs << std::setprecision(8);
     ofs << " ------------------------------------------------------------------------------------------------"
@@ -209,12 +216,7 @@ void MD_base::print_md(std::ofstream& ofs, const bool& cal_stress)
     ofs << std::endl;
     ofs << " ------------------------------------------------------------------------------------------------"
         << std::endl;
-
-    if (cal_stress)
-    {
-        MD_func::print_stress(ofs, virial, stress);
-    }
-
+    ofs << std::endl;
     return;
 }
 

source/source_md/md_func.cpp

@@ -300,9 +300,10 @@ void print_stress(std::ofstream& ofs, const ModuleBase::matrix& virial, const Mo
 
     const double unit_transform = ModuleBase::HARTREE_SI / pow(ModuleBase::BOHR_RADIUS_SI, 3) * 1.0e-8;
 
-    ofs << " MD PRESSURE (ELECTRONS+IONS)  : " << stress_scalar * unit_transform << " kbar" << std::endl;
+    
     ofs << " ELECTRONIC      PART OF STRESS: " << virial_scalar * unit_transform << " kbar" << std::endl;
     ofs << " IONIC (KINETIC) PART OF STRESS: " << (stress_scalar - virial_scalar) * unit_transform << " kbar" << std::endl;
+    ofs << " MD PRESSURE (ELECTRONS+IONS)  : " << stress_scalar * unit_transform << " kbar" << std::endl;
 
     // one should use 'print_stress' function in ../source/source_io/output_log.cpp
 /*