Refactor: Unify the output of BFGS, CG, and FIRE relaxation method.

Author: sunliang98

source/module_md/fire.cpp

@@ -74,7 +74,8 @@ void FIRE::print_md(std::ofstream& ofs, const bool& cal_stress)
 {
     MD_base::print_md(ofs, cal_stress);
 
-    ofs << " LARGEST GRAD (eV/A)  : " << max * ModuleBase::Hartree_to_eV * ModuleBase::ANGSTROM_AU << std::endl;
+    GlobalV::ofs_running << "\n Largest gradient in force is " << max * ModuleBase::Hartree_to_eV * ModuleBase::ANGSTROM_AU << " eV/A." << std::endl;
+    GlobalV::ofs_running << "\n Threshold is " << PARAM.inp.force_thr_ev << " eV/A" << std::endl;
     std::cout << " LARGEST GRAD (eV/A)  : " << max * ModuleBase::Hartree_to_eV * ModuleBase::ANGSTROM_AU << std::endl;
 
     return;

source/module_relax/relax_new/relax.cpp

@@ -138,6 +138,8 @@ bool Relax::setup_gradient(const ModuleBase::matrix& force, const ModuleBase::ma
 	{
         std::cout << " ETOT DIFF (eV)       : " << etot - etot_p << std::endl;
 		std::cout << " LARGEST GRAD (eV/A)  : " << max_grad << std::endl;
+        GlobalV::ofs_running << "\n Largest gradient in force is " << max_grad << " eV/A." << std::endl;
+        GlobalV::ofs_running << "\n Threshold is " << PARAM.inp.force_thr_ev << " eV/A" << std::endl;
         etot_p = etot;
 	}
 //=========================================
@@ -223,8 +225,8 @@ bool Relax::setup_gradient(const ModuleBase::matrix& force, const ModuleBase::ma
             force_converged = false;
         }
 
-        GlobalV::ofs_running << "\n Largest gradient in stress is " << largest_grad << std::endl;
-        GlobalV::ofs_running << "\n Threshold is = " << PARAM.inp.stress_thr << std::endl;
+        GlobalV::ofs_running << "\n Largest gradient in stress is " << largest_grad  << " kbar." << std::endl;
+        GlobalV::ofs_running << "\n Threshold is = " << PARAM.inp.stress_thr << " kbar." << std::endl;
     }
 
 	if(force_converged)

source/module_relax/relax_old/ions_move_basic.cpp

@@ -147,6 +147,10 @@ void Ions_Move_Basic::check_converged(const UnitCell &ucell, const double *grad)
         std::cout << " ETOT DIFF (eV)       : " << Ions_Move_Basic::ediff * ModuleBase::Ry_to_eV << std::endl;
         std::cout << " LARGEST GRAD (eV/A)  : " << Ions_Move_Basic::largest_grad * ModuleBase::Ry_to_eV / 0.529177
                   << std::endl;
+
+        GlobalV::ofs_running << "\n Largest gradient in force is " << largest_grad * ModuleBase::Ry_to_eV / 0.529177
+                             << " eV/A." << std::endl;
+        GlobalV::ofs_running << "\n Threshold is " << PARAM.inp.force_thr_ev << " eV/A" << std::endl;
     }
 
     const double etot_diff = std::abs(Ions_Move_Basic::ediff);
@@ -165,8 +169,6 @@ void Ions_Move_Basic::check_converged(const UnitCell &ucell, const double *grad)
     {
         GlobalV::ofs_running << "\n Ion relaxation is converged!" << std::endl;
         GlobalV::ofs_running << "\n Energy difference (Ry) = " << etot_diff << std::endl;
-        GlobalV::ofs_running << "\n Largest gradient is (eV/A) = " << largest_grad * ModuleBase::Ry_to_eV / 0.529177
-                             << std::endl;
 
         Ions_Move_Basic::converged = true;
         ++Ions_Move_Basic::update_iter;

source/module_relax/relax_old/lattice_change_basic.cpp

@@ -207,7 +207,8 @@ void Lattice_Change_Basic::check_converged(const UnitCell &ucell, ModuleBase::ma
         if (Lattice_Change_Basic::largest_grad < PARAM.inp.stress_thr && stress_ii_max < PARAM.inp.stress_thr)
         {
             GlobalV::ofs_running << "\n Lattice relaxation is converged!" << std::endl;
-            GlobalV::ofs_running << "\n Largest gradient is = " << largest_grad << std::endl;
+            GlobalV::ofs_running << "\n Largest gradient in stress is " << largest_grad  << " kbar." << std::endl;
+            GlobalV::ofs_running << "\n Threshold is = " << PARAM.inp.stress_thr << " kbar." << std::endl;
             Lattice_Change_Basic::converged = true;
             ++Lattice_Change_Basic::update_iter;
         }
@@ -227,7 +228,8 @@ void Lattice_Change_Basic::check_converged(const UnitCell &ucell, ModuleBase::ma
         if (Lattice_Change_Basic::largest_grad < 10 * PARAM.inp.stress_thr)
         {
             GlobalV::ofs_running << "\n Lattice relaxation is converged!" << std::endl;
-            GlobalV::ofs_running << "\n Largest gradient is = " << largest_grad << std::endl;
+            GlobalV::ofs_running << "\n Largest gradient in stress is " << largest_grad  << " kbar." << std::endl;
+            GlobalV::ofs_running << "\n Threshold is = " << PARAM.inp.stress_thr << " kbar." << std::endl;
             Lattice_Change_Basic::converged = true;
             ++Lattice_Change_Basic::update_iter;
         }