fix : convert setw() to space in output of MD_dump

Author: YuLiu98

source/module_md/MD_func.cpp

@@ -327,9 +327,9 @@ void MD_func::outStress(const ModuleBase::matrix &virial, const ModuleBase::matr
 }
 
 void MD_func::MDdump(const int &step, 
-		const UnitCell_pseudo &unit_in,
-		const ModuleBase::matrix &virial, 
-		const ModuleBase::Vector3<double> *force)
+        const UnitCell_pseudo &unit_in,
+        const ModuleBase::matrix &virial, 
+        const ModuleBase::Vector3<double> *force)
 {
     if(GlobalV::MY_RANK) return;
 
@@ -345,48 +345,48 @@ void MD_func::MDdump(const int &step,
         ofs.open(file.str(), ios::app);
     }
 
-	const double unit_virial = ModuleBase::HARTREE_SI / pow(ModuleBase::BOHR_RADIUS_SI,3) * 1.0e-8;
-	const double unit_force = ModuleBase::Hartree_to_eV * ModuleBase::ANGSTROM_AU;
+    const double unit_virial = ModuleBase::HARTREE_SI / pow(ModuleBase::BOHR_RADIUS_SI,3) * 1.0e-8;
+    const double unit_force = ModuleBase::Hartree_to_eV * ModuleBase::ANGSTROM_AU;
 
-	ofs << "MDSTEP:  " << step << std::endl;
-	ofs << std::setprecision(12) << std::setiosflags(ios::fixed);
+    ofs << "MDSTEP:  " << step << std::endl;
+    ofs << std::setprecision(12) << std::setiosflags(ios::fixed);
 
-	ofs << "LATTICE_CONSTANT: " << unit_in.lat0 << std::endl;
+    ofs << "LATTICE_CONSTANT: " << unit_in.lat0 << std::endl;
 
-	ofs << "LATTICE_VECTORS" << std::endl;
-	ofs << std::setw(18) << unit_in.latvec.e11 << std::setw(18) << unit_in.latvec.e12 << std::setw(18) << unit_in.latvec.e13 << std::endl; 
-	ofs << std::setw(18) << unit_in.latvec.e21 << std::setw(18) << unit_in.latvec.e22 << std::setw(18) << unit_in.latvec.e23 << std::endl;
-	ofs << std::setw(18) << unit_in.latvec.e31 << std::setw(18) << unit_in.latvec.e32 << std::setw(18) << unit_in.latvec.e33 << std::endl;
+    ofs << "LATTICE_VECTORS" << std::endl;
+    ofs << "  " << unit_in.latvec.e11 << "  " << unit_in.latvec.e12 << "  " << unit_in.latvec.e13 << std::endl; 
+    ofs << "  " << unit_in.latvec.e21 << "  " << unit_in.latvec.e22 << "  " << unit_in.latvec.e23 << std::endl;
+    ofs << "  " << unit_in.latvec.e31 << "  " << unit_in.latvec.e32 << "  " << unit_in.latvec.e33 << std::endl;
 
-	ofs << "VIRIAL (KBAR)" << std::endl;
-	for(int i=0; i<3; ++i)
-	{
-		ofs << std::setw(18) << virial(i, 0) * unit_virial 
-			<< std::setw(18) << virial(i, 1) * unit_virial 
-			<< std::setw(18) << virial(i, 2) * unit_virial << std::endl;
-	}
+    ofs << "VIRIAL (KBAR)" << std::endl;
+    for(int i=0; i<3; ++i)
+    {
+        ofs << "  " << virial(i, 0) * unit_virial 
+            << "  " << virial(i, 1) * unit_virial 
+            << "  " << virial(i, 2) * unit_virial << std::endl;
+    }
 
-	ofs << "INDEX    LABEL    POSITIONS    FORCE (eV/Angstrom)" << std::endl;
-	int index = 0;
-	for(int it=0; it<unit_in.ntype; ++it)
+    ofs << "INDEX    LABEL    POSITIONS    FORCE (eV/Angstrom)" << std::endl;
+    int index = 0;
+    for(int it=0; it<unit_in.ntype; ++it)
     {
         for(int ia=0; ia<unit_in.atoms[it].na; ++ia)
-	    {	
-		    ofs << std::setw(4) << index
-			<< std::setw(4) << unit_in.atom_label[it]
-			<< std::setw(18) << unit_in.atoms[it].tau[ia].x
-			<< std::setw(18) << unit_in.atoms[it].tau[ia].y
-			<< std::setw(18) << unit_in.atoms[it].tau[ia].z
-			<< std::setw(18) << force[index].x * unit_force 
-			<< std::setw(18) << force[index].y * unit_force 
-			<< std::setw(18) << force[index].z * unit_force << std::endl;
+        {
+            ofs << std::setw(6) << index
+            << std::setw(4) << 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
+            << "  " << force[index].x * unit_force 
+            << "  " << force[index].y * unit_force 
+            << "  " << force[index].z * unit_force << std::endl;
             index++;
-	    }
+        }
     }
 
-	ofs << std::endl;
-	ofs << std::endl;
-	ofs.close();
+    ofs << std::endl;
+    ofs << std::endl;
+    ofs.close();
 }
 
 void MD_func::getMassMbl(const UnitCell_pseudo &unit_in,