move the after_all_runners() function of the base class to the end

Author: mohanchen

source/source_esolver/esolver_gets.cpp

@@ -154,11 +154,14 @@ void ESolver_GetS::runner(UnitCell& ucell, const int istep)
     ModuleBase::timer::tick("ESolver_GetS", "runner");
 }
 
-void ESolver_GetS::after_all_runners(UnitCell& ucell) {};
+void ESolver_GetS::after_all_runners(UnitCell& ucell) 
+{};
+
 double ESolver_GetS::cal_energy()
 {
     return 0.0;
 };
+
 void ESolver_GetS::cal_force(UnitCell& ucell, ModuleBase::matrix& force) {};
 void ESolver_GetS::cal_stress(UnitCell& ucell, ModuleBase::matrix& stress) {};
 

source/source_esolver/esolver_ks.cpp

@@ -606,7 +606,7 @@ void ESolver_KS<T, Device>::after_scf(UnitCell& ucell, const int istep, const bo
 template <typename T, typename Device>
 void ESolver_KS<T, Device>::after_all_runners(UnitCell& ucell)
 {
-    // 1) write Etot information
+    //! Ensure the function of base class is called last 
     ESolver_FP::after_all_runners(ucell);
 }
 

source/source_esolver/esolver_ks_lcao.cpp

@@ -410,7 +410,6 @@ void ESolver_KS_LCAO<TK, TR>::after_all_runners(UnitCell& ucell)
     ModuleBase::TITLE("ESolver_KS_LCAO", "after_all_runners");
     ModuleBase::timer::tick("ESolver_KS_LCAO", "after_all_runners");
 
-    ESolver_KS<TK>::after_all_runners(ucell);
 
     const int nspin0 = (PARAM.inp.nspin == 2) ? 2 : 1;
 
@@ -512,6 +511,9 @@ void ESolver_KS_LCAO<TK, TR>::after_all_runners(UnitCell& ucell)
         );
     }
 
+    //! Ensure the function of base class is called last 
+    ESolver_KS<TK>::after_all_runners(ucell);
+
     ModuleBase::timer::tick("ESolver_KS_LCAO", "after_all_runners");
 }
 

source/source_esolver/esolver_ks_lcaopw.cpp

@@ -236,7 +236,6 @@ namespace ModuleESolver
     template <typename T>
     void ESolver_KS_LIP<T>::after_all_runners(UnitCell& ucell)
     {
-        ESolver_KS_PW<T>::after_all_runners(ucell);
 
 #ifdef __LCAO
         if (PARAM.inp.out_mat_xc)
@@ -262,6 +261,10 @@ namespace ModuleESolver
             );
         }
 #endif
+
+        //! Ensure the function of base class is called last 
+        ESolver_KS_PW<T>::after_all_runners(ucell);
+
     }
     template class ESolver_KS_LIP<std::complex<float>>;
     template class ESolver_KS_LIP<std::complex<double>>;

source/source_esolver/esolver_ks_pw.cpp

@@ -530,14 +530,16 @@ void ESolver_KS_PW<T, Device>::cal_stress(UnitCell& ucell, ModuleBase::matrix& s
 template <typename T, typename Device>
 void ESolver_KS_PW<T, Device>::after_all_runners(UnitCell& ucell)
 {
-    ESolver_KS<T, Device>::after_all_runners(ucell);
 
     ModuleIO::ctrl_runner_pw<T, Device>(ucell, this->pelec, this->pw_wfc, 
             this->pw_rho, this->pw_rhod, this->chr, this->kv, this->psi,
             this->kspw_psi, this->__kspw_psi, this->sf, 
             this->ppcell, this->solvent, this->ctx, this->Pgrid, PARAM.inp); 
 
     elecstate::teardown_estate_pw<T, Device>(this->pelec, this->vsep_cell);
+
+    //! Ensure the function of base class is called last 
+    ESolver_KS<T, Device>::after_all_runners(ucell);
 
 }
 

source/source_esolver/esolver_of.cpp

@@ -540,6 +540,7 @@ void ESolver_OF::after_opt(const int istep, UnitCell& ucell, const bool conv_eso
  */
 void ESolver_OF::after_all_runners(UnitCell& ucell)
 {
+    //! Ensure the function of base class is called last 
     ESolver_FP::after_all_runners(ucell);
 }
 

source/source_esolver/esolver_sdft_pw.cpp

@@ -259,16 +259,13 @@ void ESolver_SDFT_PW<T, Device>::cal_stress(UnitCell& ucell, ModuleBase::matrix&
 template <typename T, typename Device>
 void ESolver_SDFT_PW<T, Device>::after_all_runners(UnitCell& ucell)
 {
-    // 1) write down etot and eigenvalues (for MDFT) information
-    ESolver_FP::after_all_runners(ucell);
-
-    // 2) release memory
+    // release memory
     if (this->method_sto == 2)
     {
         stowf.clean_chiallorder(); // release lots of memories
     }
 
-    // 3) write down DOS
+    // write down DOS
     if (PARAM.inp.out_dos)
     {
         if(!std::is_same<T, std::complex<double>>::value || !std::is_same<Device, base_device::DEVICE_CPU>::value)
@@ -294,7 +291,7 @@ void ESolver_SDFT_PW<T, Device>::after_all_runners(UnitCell& ucell)
         sto_dos.caldos(PARAM.inp.dos_sigma, PARAM.inp.dos_edelta_ev, PARAM.inp.npart_sto);
     }
 
-    // 4) sKG cost memory, and it should be placed at the end of the program
+    // sKG cost memory, and it should be placed near the end of the program
     if (PARAM.inp.cal_cond)
     {
         Sto_EleCond<Real, Device> sto_elecond(&ucell,
@@ -315,6 +312,10 @@ void ESolver_SDFT_PW<T, Device>::after_all_runners(UnitCell& ucell)
                         PARAM.inp.cond_nonlocal,
                         PARAM.inp.npart_sto);
     }
+
+    // write down etot and eigenvalues (for MDFT) information
+    ESolver_FP::after_all_runners(ucell);
+
 }