Merge pull request #947 from YuLiu98/develop

refactor : update the output format of MD
deepmodeling · May 27, 2022 · bd6ccec · bd6ccec
2 parents 6bfcb8d + 80732cf
commit bd6ccec
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Showing 2 changed files with 14 additions and 12 deletions.
diff --git a/source/module_md/MD_func.cpp b/source/module_md/MD_func.cpp
@@ -316,16 +316,17 @@ void MD_func::outStress(const ModuleBase::matrix &virial, const ModuleBase::matr
     GlobalV::ofs_running<<"Virial Term is "<<virial_scalar*unit_transform<<" Kbar "<<std::endl;
     GlobalV::ofs_running<<"Kenetic Term is "<<(stress_scalar-virial_scalar)*unit_transform<<" Kbar "<<std::endl;
 
-	GlobalV::ofs_running << std::setprecision(6) << std::setiosflags(ios::showpos) << std::setiosflags(ios::fixed) << std::endl;
-	ModuleBase::GlobalFunc::NEW_PART("MD STRESS (KBAR)");
-	for (int i=0; i<3; i++)
-	{
-		GlobalV::ofs_running << " " << std::setw(15) << stress(i,0)*unit_transform 
-			<< std::setw(15)<< stress(i,1)*unit_transform 
-			<< std::setw(15) << stress(i,2)*unit_transform << std::endl;
+    GlobalV::ofs_running.unsetf(ios::fixed);
+    GlobalV::ofs_running << std::setprecision(8) << std::endl;
+    ModuleBase::GlobalFunc::NEW_PART("MD STRESS (KBAR)");
+    for (int i=0; i<3; i++)
+    {
+        GlobalV::ofs_running << std::setw(15) << stress(i,0)*unit_transform 
+            << std::setw(15) << stress(i,1)*unit_transform 
+            << std::setw(15) << stress(i,2)*unit_transform << std::endl;
 
-	}
-	GlobalV::ofs_running << std::setiosflags(ios::left);
+    }
+    GlobalV::ofs_running << std::setiosflags(ios::left);
 }
 
 void MD_func::MDdump(const int &step, 
@@ -374,8 +375,8 @@ void MD_func::MDdump(const int &step,
     {
         for(int ia=0; ia<unit_in.atoms[it].na; ++ia)
         {
-            ofs << std::setw(6) << index
-            << std::setw(4) << unit_in.atom_label[it]
+            ofs << "  " << index
+            << "  " << unit_in.atom_label[it]
             << "  " << unit_in.atoms[it].tau[ia].x
             << "  " << unit_in.atoms[it].tau[ia].y
             << "  " << unit_in.atoms[it].tau[ia].z

diff --git a/source/module_md/verlet.cpp b/source/module_md/verlet.cpp
@@ -137,7 +137,8 @@ void Verlet::outputMD(std::ofstream &ofs)
             << std::left << std::setw(20) << press*unit_transform <<std::endl;
 	std::cout << " ------------------------------------------------------------------------------------------------" << std::endl;
 
-    ofs << std::endl;
+    ofs.unsetf(ios::fixed);
+    ofs << std::setprecision(8) << std::endl;
     ofs << std::endl;
     ofs << " ------------------------------------------------------------------------------------------------" << std::endl;
 	ofs << " " << std::left << std::setw(20) << "Energy"