add #TOTAL ENERGY# for each ion step

mohanchen · mohanchen · commit d7f852a1dc47 · 2025-06-26T22:50:16.000+08:00
diff --git a/source/module_io/output_log.cpp b/source/module_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
     {
diff --git a/source/source_esolver/esolver_dp.cpp b/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)
diff --git a/source/source_esolver/esolver_lj.cpp b/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

Original file line number	Diff line number	Diff line change
`@@ -19,6 +19,7 @@ void output_convergence_after_scf(const bool &convergence, double& energy, std::`
`19`	`19`	`{`
`20`	`20`	`ofs_running << " #SCF IS CONVERGED#" << std::endl;`
`21`	`21`	`// ofs_running << " final etot is " << std::setprecision(11) << energy * ModuleBase::Ry_to_eV << " eV" << std::endl;`
	`22`	`+ ofs_running << " #TOTAL ENERGY# " << std::setprecision(11) << energy * ModuleBase::Ry_to_eV << " eV" << std::endl;`
`22`	`23`	`}`
`23`	`24`	`else`
`24`	`25`	`{`
Original file line number	Diff line number	Diff line change
`@@ -77,7 +77,7 @@ void ESolver_LJ::runner(UnitCell& ucell, const int istep)`
`77`	`77`	`}`
`78`	`78`
`79`	`79`	`lj_potential /= 2.0;`
`80`		`- GlobalV::ofs_running << " final etot is " << std::setprecision(11) << lj_potential * ModuleBase::Ry_to_eV << " eV"`
	`80`	`+ GlobalV::ofs_running << " #TOTAL ENERGY# " << std::setprecision(11) << lj_potential * ModuleBase::Ry_to_eV << " eV"`
`81`	`81`	`<< std::endl;`
`82`	`82`
`83`	`83`	`// Post treatment for virial`