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

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;
+    ofs << "\n Largest gradient in force is " << max * ModuleBase::Hartree_to_eV * ModuleBase::ANGSTROM_AU << " eV/A." << std::endl;
+    ofs << " 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_md/test/fire_test.cpp

@@ -205,11 +205,13 @@ TEST_F(FIREtest, PrintMD)
         output_str,
         testing::HasSubstr(
             " ------------------------------------------------------------------------------------------------"));
-    for (int i = 0; i < 10; ++i)
+    for (int i = 0; i < 11; ++i)
     {
         getline(ifs, output_str);
     }
-    EXPECT_THAT(output_str, testing::HasSubstr(" LARGEST GRAD (eV/A)  : 0.049479926"));
+    EXPECT_THAT(output_str, testing::HasSubstr(" Largest gradient in force is 0.049479926 eV/A"));
+    getline(ifs, output_str);
+    EXPECT_THAT(output_str, testing::HasSubstr(" Threshold is -1 eV/A."));
     ifs.close();
     remove("running.log");
 }

source/module_relax/relax_new/relax.cpp

@@ -140,6 +140,9 @@ bool Relax::setup_gradient(const ModuleBase::matrix& force, const ModuleBase::ma
 		std::cout << " LARGEST GRAD (eV/A)  : " << max_grad << std::endl;
         etot_p = etot;
 	}
+
+    GlobalV::ofs_running << "\n Largest gradient in force is " << max_grad << " eV/A." << std::endl;
+    GlobalV::ofs_running << " Threshold is " << PARAM.inp.force_thr_ev << " eV/A." << std::endl;
 //=========================================
 //set gradient for cell degrees of freedom
 //=========================================
@@ -223,8 +226,8 @@ 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 << " 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 << " 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

@@ -72,8 +72,8 @@ void Lattice_Change_Basic::change_lattice(UnitCell &ucell, double *move, double
 {
     ModuleBase::TITLE("Lattice_Change_Basic", "change_lattice");
 
-    assert(move != NULL);
-    assert(lat != NULL);
+    assert(move != nullptr);
+    assert(lat != nullptr);
 
     /*
         std::cout<<" LATTICE CONSTANT  OLD:"<<std::endl;
@@ -86,11 +86,15 @@ void Lattice_Change_Basic::change_lattice(UnitCell &ucell, double *move, double
     if (ModuleSymmetry::Symmetry::symm_flag && ucell.symm.nrotk > 0)
     {
         ModuleBase::matrix move_mat_t(3, 3);
-        for (int i = 0;i < 3;++i)for (int j = 0;j < 3;++j)move_mat_t(j, i) = move[i * 3 + j] / ucell.lat0;    //transpose
+        for (int i = 0;i < 3;++i) {for (int j = 0;j < 3;++j) {move_mat_t(j, i) = move[i * 3 + j] / ucell.lat0;    //transpose
+}
+}
         ModuleBase::matrix symm_move_mat_t = (move_mat_t * ucell.G.to_matrix());//symmetrize (latvec^{-1} * move_mat)^T
         ucell.symm.symmetrize_mat3(symm_move_mat_t, ucell.lat);
         move_mat_t = symm_move_mat_t * ucell.latvec.Transpose().to_matrix();//G^{-1}=latvec^T
-        for (int i = 0;i < 3;++i)for (int j = 0;j < 3;++j)move[i * 3 + j] = move_mat_t(j, i) * ucell.lat0;//transpose back
+        for (int i = 0;i < 3;++i) {for (int j = 0;j < 3;++j) {move[i * 3 + j] = move_mat_t(j, i) * ucell.lat0;//transpose back
+}
+}
     }
 
     if (ucell.lc[0] != 0)
@@ -167,8 +171,9 @@ void Lattice_Change_Basic::check_converged(const UnitCell &ucell, ModuleBase::ma
     {
         for (int i = 0; i < 3; i++)
         {
-            if (stress_ii_max < std::abs(stress(i, i)))
+            if (stress_ii_max < std::abs(stress(i, i))) {
                 stress_ii_max = std::abs(stress(i, i));
+}
             for (int j = 0; j < 3; j++)
             {
                 if (Lattice_Change_Basic::largest_grad < std::abs(stress(i, j)))
@@ -207,14 +212,15 @@ 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 << " Threshold is " << PARAM.inp.stress_thr << " kbar." << std::endl;
             Lattice_Change_Basic::converged = true;
             ++Lattice_Change_Basic::update_iter;
         }
         else
         {
             GlobalV::ofs_running << "\n Lattice relaxation is not converged yet (threshold is " << PARAM.inp.stress_thr
-                                 << ")" << std::endl;
+                                 << " kbar)" << std::endl;
             Lattice_Change_Basic::converged = false;
         }
     }
@@ -227,22 +233,23 @@ 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 << " Threshold is " << PARAM.inp.stress_thr << " kbar." << std::endl;
             Lattice_Change_Basic::converged = true;
             ++Lattice_Change_Basic::update_iter;
         }
         else
         {
             GlobalV::ofs_running << "\n Lattice relaxation is not converged yet (threshold is " << PARAM.inp.stress_thr
-                                 << ")" << std::endl;
+                                 << " kbar)" << std::endl;
             Lattice_Change_Basic::converged = false;
         }
     }
 
     return;
 }
 
-void Lattice_Change_Basic::terminate(void)
+void Lattice_Change_Basic::terminate()
 {
     ModuleBase::TITLE("Lattice_Change_Basic", "terminate");
     if (Lattice_Change_Basic::converged)

source/module_relax/relax_old/test/ions_move_basic_test.cpp

@@ -132,7 +132,8 @@ TEST_F(IonsMoveBasicTest, CheckConvergedCase1)
 
     std::string expected_ofs
         = "                    old total energy (ry) = 0\n                    new total energy (ry) = 0\n              "
-          "     energy difference (ry) = 0\n               largest gradient (ry/bohr) = 0\n largest force is 0, no "
+          "     energy difference (ry) = 0\n               largest gradient (ry/bohr) = 0\n\n"
+          " Largest gradient in force is 0 eV/A.\n Threshold is -1 eV/A.\n largest force is 0, no "
           "movement is possible.\n it may converged, otherwise no movement of atom is allowed.\n";
     std::string expected_std = " ETOT DIFF (eV)       : 0\n LARGEST GRAD (eV/A)  : 0\n";
 
@@ -170,8 +171,9 @@ TEST_F(IonsMoveBasicTest, CheckConvergedCase2)
 
     std::string expected_ofs
         = "                    old total energy (ry) = 0\n                    new total energy (ry) = 0\n              "
-          "     energy difference (ry) = 0\n               largest gradient (ry/bohr) = 0.1\n\n Ion relaxation is "
-          "converged!\n\n Energy difference (Ry) = 0\n\n Largest gradient is (eV/A) = 2.57111\n";
+          "     energy difference (ry) = 0\n               largest gradient (ry/bohr) = 0.1\n\n"
+          " Largest gradient in force is 2.57111 eV/A.\n Threshold is -1 eV/A.\n\n Ion relaxation is "
+          "converged!\n\n Energy difference (Ry) = 0\n";
     std::string expected_std = " ETOT DIFF (eV)       : 0\n LARGEST GRAD (eV/A)  : 2.57111\n";
 
     EXPECT_EQ(expected_ofs, ofs_output);
@@ -208,7 +210,8 @@ TEST_F(IonsMoveBasicTest, CheckConvergedCase3)
 
     std::string expected_ofs
         = "                    old total energy (ry) = 0\n                    new total energy (ry) = 0\n              "
-          "     energy difference (ry) = 1\n               largest gradient (ry/bohr) = 0.1\n\n Ion relaxation is not "
+          "     energy difference (ry) = 1\n               largest gradient (ry/bohr) = 0.1\n\n"
+          " Largest gradient in force is 2.57111 eV/A.\n Threshold is -1 eV/A.\n\n Ion relaxation is not "
           "converged yet (threshold is 25.7111)\n";
     std::string expected_std = " ETOT DIFF (eV)       : 13.6057\n LARGEST GRAD (eV/A)  : 2.57111\n";
 

source/module_relax/relax_old/test/ions_move_cg_test.cpp

@@ -89,7 +89,8 @@ TEST_F(IonsMoveCGTest, TestStartConverged)
     GlobalV::ofs_running.close();
 
     // Check output
-    std::string expected_output = " largest force is 0, no movement is possible.\n it may converged, otherwise no "
+    std::string expected_output = "\n Largest gradient in force is 0 eV/A.\n Threshold is -1 eV/A.\n"
+                                  " largest force is 0, no movement is possible.\n it may converged, otherwise no "
                                   "movement of atom is allowed.\n end of geometry optimization\n                       "
                                   "             istep = 1\n                         update iteration = 5\n";
     std::ifstream ifs("log");
@@ -122,7 +123,8 @@ TEST_F(IonsMoveCGTest, TestStartSd)
     GlobalV::ofs_running.close();
 
     // Check output
-    std::string expected_output = "\n Ion relaxation is not converged yet (threshold is 0.0257111)\n";
+    std::string expected_output = "\n Largest gradient in force is 0.257111 eV/A.\n Threshold is -1 eV/A.\n\n"
+                                  " Ion relaxation is not converged yet (threshold is 0.0257111)\n";
     std::ifstream ifs("log");
     std::string output((std::istreambuf_iterator<char>(ifs)), std::istreambuf_iterator<char>());
     ifs.close();
@@ -159,7 +161,8 @@ TEST_F(IonsMoveCGTest, TestStartTrialGoto)
     GlobalV::ofs_running.close();
 
     // Check output
-    std::string expected_output = "\n Ion relaxation is not converged yet (threshold is 0.0257111)\n";
+    std::string expected_output = "\n Largest gradient in force is 0.0257111 eV/A.\n Threshold is -1 eV/A.\n\n"
+                                  " Ion relaxation is not converged yet (threshold is 0.0257111)\n";
     std::ifstream ifs("log");
     std::string output((std::istreambuf_iterator<char>(ifs)), std::istreambuf_iterator<char>());
     ifs.close();
@@ -195,7 +198,8 @@ TEST_F(IonsMoveCGTest, TestStartTrial)
     GlobalV::ofs_running.close();
 
     // Check output
-    std::string expected_output = "\n Ion relaxation is not converged yet (threshold is 0.0257111)\n";
+    std::string expected_output = "\n Largest gradient in force is 0.257111 eV/A.\n Threshold is -1 eV/A.\n\n"
+                                  " Ion relaxation is not converged yet (threshold is 0.0257111)\n";
     std::ifstream ifs("log");
     std::string output((std::istreambuf_iterator<char>(ifs)), std::istreambuf_iterator<char>());
     ifs.close();
@@ -233,7 +237,8 @@ TEST_F(IonsMoveCGTest, TestStartNoTrialGotoCase1)
     GlobalV::ofs_running.close();
 
     // Check output
-    std::string expected_output = "\n Ion relaxation is not converged yet (threshold is 0.0257111)\n";
+    std::string expected_output = "\n Largest gradient in force is 0.0257111 eV/A.\n Threshold is -1 eV/A.\n\n"
+                                  " Ion relaxation is not converged yet (threshold is 0.0257111)\n";
     std::ifstream ifs("log");
     std::string output((std::istreambuf_iterator<char>(ifs)), std::istreambuf_iterator<char>());
     ifs.close();
@@ -270,7 +275,8 @@ TEST_F(IonsMoveCGTest, TestStartNoTrialGotoCase2)
     GlobalV::ofs_running.close();
 
     // Check output
-    std::string expected_output = "\n Ion relaxation is not converged yet (threshold is 0.0257111)\n";
+    std::string expected_output = "\n Largest gradient in force is 0.257111 eV/A.\n Threshold is -1 eV/A.\n\n"
+                                  " Ion relaxation is not converged yet (threshold is 0.0257111)\n";
     std::ifstream ifs("log");
     std::string output((std::istreambuf_iterator<char>(ifs)), std::istreambuf_iterator<char>());
     ifs.close();
@@ -308,7 +314,8 @@ TEST_F(IonsMoveCGTest, TestStartNoTrial)
     GlobalV::ofs_running.close();
 
     // Check output
-    std::string expected_output = "\n Ion relaxation is not converged yet (threshold is 0.0257111)\n";
+    std::string expected_output = "\n Largest gradient in force is 0.0257111 eV/A.\n Threshold is -1 eV/A.\n\n"
+                                  " Ion relaxation is not converged yet (threshold is 0.0257111)\n";
     std::ifstream ifs("log");
     std::string output((std::istreambuf_iterator<char>(ifs)), std::istreambuf_iterator<char>());
     ifs.close();

source/module_relax/relax_old/test/ions_move_sd_test.cpp

@@ -84,7 +84,8 @@ TEST_F(IonsMoveSDTest, TestStartConverged)
     GlobalV::ofs_running.close();
 
     // Check output
-    std::string expected_output = " largest force is 0, no movement is possible.\n it may converged, otherwise no "
+    std::string expected_output = "\n Largest gradient in force is 0 eV/A.\n Threshold is -1 eV/A.\n"
+                                  " largest force is 0, no movement is possible.\n it may converged, otherwise no "
                                   "movement of atom is allowed.\n end of geometry optimization\n                       "
                                   "             istep = 1\n                         update iteration = 5\n";
     std::ifstream ifs("log");
@@ -122,7 +123,8 @@ TEST_F(IonsMoveSDTest, TestStartNotConverged)
     GlobalV::ofs_running.close();
 
     // Check output
-    std::string expected_output = "\n Ion relaxation is not converged yet (threshold is 0.0257111)\n";
+    std::string expected_output = "\n Largest gradient in force is 25.7111 eV/A.\n Threshold is -1 eV/A.\n\n"
+                                  " Ion relaxation is not converged yet (threshold is 0.0257111)\n";
     std::ifstream ifs("log");
     std::string output((std::istreambuf_iterator<char>(ifs)), std::istreambuf_iterator<char>());
     ifs.close();

source/module_relax/relax_old/test/lattice_change_basic_test.cpp

@@ -241,7 +241,7 @@ TEST_F(LatticeChangeBasicTest, CheckConvergedCase1)
 
     // Check the results
     std::ifstream ifs("log");
-    std::string expected_output = "\n Lattice relaxation is not converged yet (threshold is 10)\n";
+    std::string expected_output = "\n Lattice relaxation is not converged yet (threshold is 10 kbar)\n";
     std::string output((std::istreambuf_iterator<char>(ifs)), std::istreambuf_iterator<char>());
     EXPECT_EQ(output, expected_output);
     EXPECT_EQ(Lattice_Change_Basic::update_iter, 0);
@@ -316,7 +316,7 @@ TEST_F(LatticeChangeBasicTest, CheckConvergedCase3)
 
     // Check the results
     std::ifstream ifs("log");
-    std::string expected_output = "\n Lattice relaxation is converged!\n\n Largest gradient is = 0.147105\n";
+    std::string expected_output = "\n Lattice relaxation is converged!\n\n Largest gradient in stress is 0.147105 kbar.\n Threshold is 10 kbar.\n";
     std::string output((std::istreambuf_iterator<char>(ifs)), std::istreambuf_iterator<char>());
     EXPECT_EQ(output, expected_output);
     EXPECT_EQ(Lattice_Change_Basic::update_iter, 1);
@@ -353,7 +353,7 @@ TEST_F(LatticeChangeBasicTest, CheckConvergedCase4)
 
     // Check the results
     std::ifstream ifs("log");
-    std::string expected_output = "\n Lattice relaxation is not converged yet (threshold is 10)\n";
+    std::string expected_output = "\n Lattice relaxation is not converged yet (threshold is 10 kbar)\n";
     std::string output((std::istreambuf_iterator<char>(ifs)), std::istreambuf_iterator<char>());
     EXPECT_EQ(output, expected_output);
     EXPECT_EQ(Lattice_Change_Basic::update_iter, 0);
@@ -428,7 +428,7 @@ TEST_F(LatticeChangeBasicTest, CheckConvergedCase6)
 
     // Check the results
     std::ifstream ifs("log");
-    std::string expected_output = "\n Lattice relaxation is converged!\n\n Largest gradient is = 0.147105\n";
+    std::string expected_output = "\n Lattice relaxation is converged!\n\n Largest gradient in stress is 0.147105 kbar.\n Threshold is 10 kbar.\n";
     std::string output((std::istreambuf_iterator<char>(ifs)), std::istreambuf_iterator<char>());
     EXPECT_EQ(output, expected_output);
     EXPECT_EQ(Lattice_Change_Basic::update_iter, 1);