update manget func in the file

Author: A-006

source/module_elecstate/elecstate.h

@@ -174,7 +174,8 @@ class ElecState
     ModuleBase::matrix wg;  ///< occupation weight for each k-point and band
 
   public: // print something. See elecstate_print.cpp
-    void print_etot(const bool converged,
+    void print_etot(const UnitCell& ucell,
+                    const bool converged,
                     const int& iter,
                     const double& scf_thr,
                     const double& scf_thr_kin,

source/module_elecstate/elecstate_getters.cpp

@@ -24,30 +24,6 @@ int get_xc_func_type()
 }
 
 
-double get_ucell_tot_magnetization()
-{
-    return GlobalC::ucell.magnet.tot_magnetization;
-}
-
-double get_ucell_abs_magnetization()
-{
-    return GlobalC::ucell.magnet.abs_magnetization;
-}
-
-double get_ucell_tot_magnetization_nc_x()
-{
-    return GlobalC::ucell.magnet.tot_magnetization_nc[0];
-}
-
-double get_ucell_tot_magnetization_nc_y()
-{
-    return GlobalC::ucell.magnet.tot_magnetization_nc[1];
-}
-
-double get_ucell_tot_magnetization_nc_z()
-{
-    return GlobalC::ucell.magnet.tot_magnetization_nc[2];
-}
 
 std::string get_ks_solver_type()
 {

source/module_elecstate/elecstate_getters.h

@@ -13,16 +13,6 @@ double get_ucell_omega();
 double get_ucell_tpiba();
 /// @brief get the value of XC_Functional::func_type
 int get_xc_func_type();
-/// @brief get the value of GlobalC::ucell.magnet.tot_magnetization
-double get_ucell_tot_magnetization();
-/// @brief get the value of GlobalC::ucell.magnet.abs_magnetization
-double get_ucell_abs_magnetization();
-/// @brief get the value of GlobalC::ucell.magnet.tot_magnetization_nc[0]
-double get_ucell_tot_magnetization_nc_x();
-/// @brief get the value of GlobalC::ucell.magnet.tot_magnetization_nc[1]
-double get_ucell_tot_magnetization_nc_y();
-/// @brief get the value of GlobalC::ucell.magnet.tot_magnetization_nc[2]
-double get_ucell_tot_magnetization_nc_z();
 /// @brief get the type of KS_SOLVER
 std::string get_ks_solver_type();
 

source/module_elecstate/elecstate_print.cpp

@@ -289,7 +289,8 @@ void ElecState::print_band(const int& ik, const int& printe, const int& iter)
 /// @param pw_diag_thr: threshold for diagonalization
 /// @param avg_iter: averaged diagonalization iteration of each scf iteration
 /// @param print: if print to screen
-void ElecState::print_etot(const bool converged,
+void ElecState::print_etot(const UnitCell& ucell,
+                           const bool converged,
                            const int& iter_in,
                            const double& scf_thr,
                            const double& scf_thr_kin,
@@ -429,13 +430,13 @@ void ElecState::print_etot(const bool converged,
         switch (PARAM.inp.nspin)
         {
         case 2:
-            mag = {get_ucell_tot_magnetization(), get_ucell_abs_magnetization()};
+            mag = {ucell.magnet.tot_magnetization, ucell.magnet.abs_magnetization};
             break;
         case 4:
-            mag = {get_ucell_tot_magnetization_nc_x(),
-                   get_ucell_tot_magnetization_nc_y(),
-                   get_ucell_tot_magnetization_nc_z(),
-                   get_ucell_abs_magnetization()};
+            mag = {ucell.magnet.tot_magnetization_nc[0],
+                   ucell.magnet.tot_magnetization_nc[1],
+                   ucell.magnet.tot_magnetization_nc[2],
+                   ucell.magnet.abs_magnetization};
             break;
         default:
             mag = {};

source/module_elecstate/test/elecstate_print_test.cpp

@@ -17,7 +17,12 @@ K_Vectors::K_Vectors()
 K_Vectors::~K_Vectors()
 {
 }
-
+UnitCell::UnitCell(){}
+UnitCell::~UnitCell(){}
+Magnetism::Magnetism(){}
+Magnetism::~Magnetism(){}
+InfoNonlocal::InfoNonlocal(){}
+InfoNonlocal::~InfoNonlocal(){}
 /***************************************************************
  *  mock functions
  ****************************************************************/
@@ -89,6 +94,7 @@ class ElecStatePrintTest : public ::testing::Test
     std::ifstream ifs;
     std::ofstream ofs;
     K_Vectors* p_klist;
+    UnitCell ucell;
     void SetUp()
     {
         p_klist = new K_Vectors;
@@ -112,6 +118,11 @@ class ElecStatePrintTest : public ::testing::Test
         elecstate.wg(0, 1) = 0.2;
         elecstate.wg(1, 0) = 0.3;
         elecstate.wg(1, 1) = 0.4;
+        ucell.magnet.tot_magnetization = 1.1;
+        ucell.magnet.abs_magnetization = 2.2;
+        ucell.magnet.tot_magnetization_nc[0] = 3.3;
+        ucell.magnet.tot_magnetization_nc[1] = 4.4;
+        ucell.magnet.tot_magnetization_nc[2] = 5.5;
     }
     void TearDown()
     {
@@ -247,15 +258,15 @@ TEST_F(ElecStatePrintTest, PrintEtot)
     for (int i = 0; i < vdw_methods.size(); i++)
     {
         PARAM.input.vdw_method = vdw_methods[i];
-        elecstate.print_etot(converged, iter, scf_thr, scf_thr_kin, duration, printe, pw_diag_thr, avg_iter, false);
+        elecstate.print_etot(ucell,converged, iter, scf_thr, scf_thr_kin, duration, printe, pw_diag_thr, avg_iter, false);
     }
     // iteration of different ks_solver
     std::vector<std::string> ks_solvers = {"cg", "lapack", "genelpa", "dav", "scalapack_gvx", "cusolver"};
     for (int i = 0; i < ks_solvers.size(); i++)
     {
         elecstate::tmp_ks_solver = ks_solvers[i];
         testing::internal::CaptureStdout();
-        elecstate.print_etot(converged, iter, scf_thr, scf_thr_kin, duration, printe, pw_diag_thr, avg_iter, print);
+        elecstate.print_etot(ucell,converged, iter, scf_thr, scf_thr_kin, duration, printe, pw_diag_thr, avg_iter, print);
         output = testing::internal::GetCapturedStdout();
         if (elecstate::tmp_ks_solver == "cg")
         {
@@ -323,7 +334,7 @@ TEST_F(ElecStatePrintTest, PrintEtot2)
     PARAM.input.basis_type = "pw";
     PARAM.input.scf_nmax = 100;
 
-    elecstate.print_etot(converged, iter, scf_thr, scf_thr_kin, duration, printe, pw_diag_thr, avg_iter, print);
+    elecstate.print_etot(ucell,converged, iter, scf_thr, scf_thr_kin, duration, printe, pw_diag_thr, avg_iter, print);
     GlobalV::ofs_running.close();
     ifs.open("test.dat", std::ios::in);
     std::string str((std::istreambuf_iterator<char>(ifs)), std::istreambuf_iterator<char>());
@@ -359,7 +370,7 @@ TEST_F(ElecStatePrintTest, PrintEtotColorS2)
     PARAM.input.out_bandgap = true;
     PARAM.input.nspin = 2;
     GlobalV::MY_RANK = 0;
-    elecstate.print_etot(converged, iter, scf_thr, scf_thr_kin, duration, printe, pw_diag_thr, avg_iter, print);
+    elecstate.print_etot(ucell,converged, iter, scf_thr, scf_thr_kin, duration, printe, pw_diag_thr, avg_iter, print);
 }
 
 TEST_F(ElecStatePrintTest, PrintEtotColorS4)
@@ -384,5 +395,5 @@ TEST_F(ElecStatePrintTest, PrintEtotColorS4)
     PARAM.input.nspin = 4;
     PARAM.input.noncolin = true;
     GlobalV::MY_RANK = 0;
-    elecstate.print_etot(converged, iter, scf_thr, scf_thr_kin, duration, printe, pw_diag_thr, avg_iter, print);
+    elecstate.print_etot(ucell,converged, iter, scf_thr, scf_thr_kin, duration, printe, pw_diag_thr, avg_iter, print);
 }

source/module_esolver/esolver_ks.cpp

@@ -677,7 +677,7 @@ void ESolver_KS<T, Device>::iter_finish(UnitCell& ucell, const int istep, int& i
     {
         dkin = p_chgmix->get_dkin(pelec->charge, PARAM.inp.nelec,ucell.omega);
     }
-    this->pelec->print_etot(this->conv_esolver, iter, drho, dkin, duration, PARAM.inp.printe, diag_ethr);
+    this->pelec->print_etot(ucell,this->conv_esolver, iter, drho, dkin, duration, PARAM.inp.printe, diag_ethr);
 
     // Json, need to be moved to somewhere else
 #ifdef __RAPIDJSON