refactor: remove template on relax_driver (#4172)

Author: hongriTianqi

source/driver_run.cpp

@@ -57,18 +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, base_device::DEVICE_CPU> rl_driver;
-            rl_driver.relax_driver(p_esolver);
-        }
-        else
-        {
-            Relax_Driver<double, base_device::DEVICE_CPU> rl_driver;
-            rl_driver.relax_driver(p_esolver);
-        }
+        Relax_Driver rl_driver;
+        rl_driver.relax_driver(p_esolver);
     }
     // "others" in ESolver should be here.
 

source/module_esolver/esolver.h

@@ -47,7 +47,19 @@ class ESolver
 
     // temporarily
     // get iterstep used in current scf
-    virtual int getniter()
+    virtual int get_niter()
+    {
+        return 0;
+    }
+
+    // get maxniter used in current scf
+    virtual int get_maxniter()
+    {
+        return 0;
+    }
+
+    // get conv_elec used in current scf
+    virtual bool get_conv_elec()
     {
         return 0;
     }

source/module_esolver/esolver_ks.cpp

@@ -716,14 +716,33 @@ void ESolver_KS<T, Device>::write_head(std::ofstream& ofs_running, const int ist
 //! mohan add 2024-05-12
 //------------------------------------------------------------------------------
 template<typename T, typename Device>
-int ESolver_KS<T, Device>::getniter()
+int ESolver_KS<T, Device>::get_niter()
 {
 	return this->niter;
 }
 
+//------------------------------------------------------------------------------
+//! the 11th function of ESolver_KS: get_maxniter
+//! tqzhao add 2024-05-15
+//------------------------------------------------------------------------------
+template<typename T, typename Device>
+int ESolver_KS<T, Device>::get_maxniter()
+{
+	return this->maxniter;
+}
+
+//------------------------------------------------------------------------------
+//! the 12th function of ESolver_KS: get_conv_elec
+//! tqzhao add 2024-05-15
+//------------------------------------------------------------------------------
+template<typename T, typename Device>
+bool ESolver_KS<T, Device>::get_conv_elec()
+{
+	return this->conv_elec;
+}
 
 //------------------------------------------------------------------------------
-//! the 11th function of ESolver_KS: create_Output_Rho
+//! the 13th function of ESolver_KS: create_Output_Rho
 //! mohan add 2024-05-12
 //------------------------------------------------------------------------------
 template<typename T, typename Device>
@@ -765,7 +784,7 @@ ModuleIO::Output_Rho ESolver_KS<T, Device>::create_Output_Rho(
 
 
 //------------------------------------------------------------------------------
-//! the 12th function of ESolver_KS: create_Output_Kin
+//! the 14th function of ESolver_KS: create_Output_Kin
 //! mohan add 2024-05-12
 //------------------------------------------------------------------------------
 template<typename T, typename Device>
@@ -789,7 +808,7 @@ ModuleIO::Output_Rho ESolver_KS<T, Device>::create_Output_Kin(int is, int iter,
 
 
 //------------------------------------------------------------------------------
-//! the 13th function of ESolver_KS: create_Output_Potential
+//! the 15th function of ESolver_KS: create_Output_Potential
 //! mohan add 2024-05-12
 //------------------------------------------------------------------------------
 template<typename T, typename Device>
@@ -814,7 +833,7 @@ ModuleIO::Output_Potential ESolver_KS<T, Device>::create_Output_Potential(int it
 
 
 //------------------------------------------------------------------------------
-//! the 14th-18th functions of ESolver_KS
+//! the 16th-20th functions of ESolver_KS
 //! mohan add 2024-05-12
 //------------------------------------------------------------------------------
 //! This is for mixed-precision pw/LCAO basis sets.

source/module_esolver/esolver_ks.h

@@ -56,7 +56,13 @@ class ESolver_KS : public ESolver_FP
 		virtual void hamilt2estates(const double ethr){};
 
 		// get current step of Ionic simulation
-		virtual int getniter() override;
+		virtual int get_niter() override;
+
+		// get maxniter used in current scf
+		virtual int get_maxniter() override;
+
+		// get conv_elec used in current scf
+		virtual bool get_conv_elec() override;
 
 	protected:
 		//! Something to do before SCF iterations.

source/module_esolver/esolver_of.h

@@ -34,7 +34,7 @@ class ESolver_OF : public ESolver_FP
 
     virtual void cal_stress(ModuleBase::matrix& stress) override;
 
-    virtual int getniter() override
+    virtual int get_niter() override
     {
         return this->iter_;
     }

source/module_relax/relax_driver.cpp

@@ -8,9 +8,7 @@
 #include "module_io/json_output/output_info.h"
 
 
-
-template<typename FPTYPE, typename Device>
-void Relax_Driver<FPTYPE, Device>::relax_driver(ModuleESolver::ESolver *p_esolver)
+void Relax_Driver::relax_driver(ModuleESolver::ESolver *p_esolver)
 {
     ModuleBase::TITLE("Ions", "opt_ions");
     ModuleBase::timer::tick("Ions", "opt_ions");
@@ -115,12 +113,10 @@ void Relax_Driver<FPTYPE, Device>::relax_driver(ModuleESolver::ESolver *p_esolve
                     GlobalC::ucell.print_cell_cif("STRU_NOW.cif");
                 }
 
-                ModuleESolver::ESolver_KS<FPTYPE, Device>* p_esolver_ks 
-                = dynamic_cast<ModuleESolver::ESolver_KS<FPTYPE, Device>*>(p_esolver);
-                if (p_esolver_ks 
+                if (p_esolver
                     && stop 
-                    && p_esolver_ks->maxniter == p_esolver_ks->niter 
-                    && !(p_esolver_ks->conv_elec))
+                    && p_esolver->get_maxniter() == p_esolver->get_niter()
+                    && !(p_esolver->get_conv_elec()))
                 {
                     std::cout << "%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%" << std::endl;
                     std::cout << "%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%" << std::endl;
@@ -165,6 +161,3 @@ void Relax_Driver<FPTYPE, Device>::relax_driver(ModuleESolver::ESolver *p_esolve
     ModuleBase::timer::tick("Ions", "opt_ions");
     return;
 }
-
-template class Relax_Driver<float, base_device::DEVICE_CPU>;
-template class Relax_Driver<double, base_device::DEVICE_CPU>;

source/module_relax/relax_driver.h

@@ -6,7 +6,6 @@
 #include "relax_new/relax.h"
 #include "relax_old/relax_old.h"
 
-template <typename FPTYPE, typename Device = base_device::DEVICE_CPU>
 class Relax_Driver
 {