Update ESolver (#4157)

* add explanations in esolver_ks_lcao

* add comments in esolver_ks_lcao

* add notes in esolver

* organize the functions in esolver_ks

* add notes in esolver_ks_lcao

* update some function names in ESolver, change init() to before_runner(), change run() to runner(), and change post_process() to after_all_runners()

* update esolver

* fix tests in md

source/driver.cpp

@@ -29,6 +29,8 @@ void Driver::init()
     ModuleBase::timer::start();
 
     // (1) read the input parameters.
+    // INPUT should be initalized here and then pass to atomic world, mohan 2024-05-12
+    // INPUT should not be GlobalC, mohan 2024-05-12
     this->reading();
 
     // (2) welcome to the atomic world!

source/driver_run.cpp

@@ -29,18 +29,23 @@ void Driver::driver_run(void)
     ModuleESolver::init_esolver(p_esolver);
 
     //! 2: setup cell and atom information
+
+    // this warning should not be here, mohan 2024-05-22
 #ifndef __LCAO
     if(GlobalV::BASIS_TYPE == "lcao_in_pw" || GlobalV::BASIS_TYPE == "lcao")
     {
         ModuleBase::WARNING_QUIT("driver","to use LCAO basis, compile with __LCAO");
     }
 #endif
+
+    // the life of ucell should begin here, mohan 2024-05-12
+    // delete ucell as a GlobalC in near future
     GlobalC::ucell.setup_cell(GlobalV::stru_file, GlobalV::ofs_running);
 
     //! 3: initialize Esolver and fill json-structure 
-    p_esolver->init(INPUT, GlobalC::ucell);
-
+    p_esolver->before_all_runners(INPUT, GlobalC::ucell);
 
+    // this Json part should be moved to before_all_runners, mohan 2024-05-12
 #ifdef __RAPIDJSON
     Json::gen_stru_wrapper(&GlobalC::ucell);
 #endif
@@ -52,6 +57,8 @@ void Driver::driver_run(void)
     }
     else //! scf; cell relaxation; nscf; etc
     {
+        // mixed-precision should not be like this, mohan 2024-05-12, 
+        // DEVICE should not depend on psi
         if (GlobalV::precision_flag == "single")
         {
             Relax_Driver<float, psi::DEVICE_CPU> rl_driver;
@@ -63,9 +70,11 @@ void Driver::driver_run(void)
             rl_driver.relax_driver(p_esolver);
         }
     }
+    // "others" in ESolver should be here.
+
 
     //! 5: clean up esolver
-    p_esolver->post_process();
+    p_esolver->after_all_runners();
     ModuleESolver::clean_esolver(p_esolver);
 
     ModuleBase::timer::tick("Driver", "driver_line");

source/module_esolver/esolver.h

@@ -20,12 +20,15 @@ class ESolver
     }
 
     //! initialize the energy solver by using input parameters and cell modules
-    virtual void init(Input& inp, UnitCell& cell) = 0;
+    virtual void before_all_runners(Input& inp, UnitCell& cell) = 0;
 
     //! run energy solver
-    virtual void run(int istep, UnitCell& cell) = 0;
+    virtual void runner(const int istep, UnitCell& cell) = 0;
 
-    //! deal with exx and other calculation than scf/md/relax:
+    //! perform post processing calculations
+    virtual void after_all_runners(){};
+
+    //! deal with exx and other calculation than scf/md/relax/cell-relax:
     //! such as nscf, get_wf and get_pchg
     virtual void others(const int istep){};
 
@@ -38,8 +41,6 @@ class ESolver
     //! calcualte stress of given cell
     virtual void cal_stress(ModuleBase::matrix& stress) = 0;
 
-    //! perform post processing calculations
-    virtual void post_process(){};
 
     // Print current classname.
     void printname();

source/module_esolver/esolver_dp.cpp

@@ -25,7 +25,7 @@
 namespace ModuleESolver
 {
 
-    void ESolver_DP::init(Input& inp, UnitCell& ucell)
+    void ESolver_DP::before_all_runners(Input& inp, UnitCell& ucell)
     {
         ucell_ = &ucell;
         dp_potential = 0;
@@ -59,10 +59,10 @@ namespace ModuleESolver
         assert(ucell.nat == iat);
     }
 
-    void ESolver_DP::run(const int istep, UnitCell& ucell)
+    void ESolver_DP::runner(const int istep, UnitCell& ucell)
     {
-        ModuleBase::TITLE("ESolver_DP", "Run");
-        ModuleBase::timer::tick("ESolver_DP", "Run");
+        ModuleBase::TITLE("ESolver_DP", "runner");
+        ModuleBase::timer::tick("ESolver_DP", "runner");
 
         cell[0] = ucell.latvec.e11 * ucell.lat0_angstrom;
         cell[1] = ucell.latvec.e12 * ucell.lat0_angstrom;
@@ -119,7 +119,7 @@ namespace ModuleESolver
 #else
         ModuleBase::WARNING_QUIT("ESolver_DP", "Please recompile with -D__DPMD");
 #endif
-        ModuleBase::timer::tick("ESolver_DP", "Run");
+        ModuleBase::timer::tick("ESolver_DP", "runner");
     }
 
     double ESolver_DP::cal_energy()
@@ -148,7 +148,7 @@ namespace ModuleESolver
         ModuleIO::print_stress("TOTAL-STRESS", stress, true, false);
     }
 
-    void ESolver_DP::post_process(void)
+    void ESolver_DP::after_all_runners(void)
     {
         GlobalV::ofs_running << "\n\n --------------------------------------------" << std::endl;
         GlobalV::ofs_running << std::setprecision(16);

source/module_esolver/esolver_dp.h

@@ -36,15 +36,15 @@ class ESolver_DP : public ESolver
      * @param inp input parameters
      * @param cell unitcell information
      */
-    void init(Input& inp, UnitCell& cell) override;
+    void before_all_runners(Input& inp, UnitCell& cell) override;
 
     /**
      * @brief Run the DP solver for a given ion/md step and unit cell
      *
      * @param istep the current ion/md step
      * @param cell unitcell information
      */
-    void run(const int istep, UnitCell& cell) override;
+    void runner(const int istep, UnitCell& cell) override;
 
     /**
      * @brief get the total energy without ion kinetic energy
@@ -73,7 +73,7 @@ class ESolver_DP : public ESolver
      *
      * This function prints the final total energy of the DP model in eV to the output file along with some formatting.
      */
-    void post_process() override;
+    void after_all_runners() override;
 
   private:
     /**

source/module_esolver/esolver_fp.cpp

@@ -40,9 +40,9 @@ ESolver_FP::~ESolver_FP()
 }
 
 
-void ESolver_FP::init(Input& inp, UnitCell& cell)
+void ESolver_FP::before_all_runners(Input& inp, UnitCell& cell)
 {
-	ModuleBase::TITLE("ESolver_FP", "init");
+	ModuleBase::TITLE("ESolver_FP", "before_all_runners");
 
 	if(!GlobalV::use_paw)
 	{

source/module_esolver/esolver_fp.h

@@ -40,7 +40,7 @@ namespace ModuleESolver
         virtual ~ESolver_FP();
 
         //! Initialize of the first-principels energy solver
-        virtual void init(Input& inp, UnitCell& cell) override;
+        virtual void before_all_runners(Input& inp, UnitCell& cell) override;
 
         virtual void init_after_vc(Input& inp, UnitCell& cell);    // liuyu add 2023-03-09