update eslover before all runners

Author: A-006

.gitignore

@@ -24,3 +24,7 @@ abacus.json
 *.npy
 toolchain/install/
 toolchain/abacus_env.sh
+*.sh
+*.pyc
+*.txt
+*.py

source/module_basis/module_pw/pw_basis.cpp

@@ -15,22 +15,7 @@ PW_Basis::PW_Basis()
 
 PW_Basis::PW_Basis(std::string device_, std::string precision_) : device(std::move(device_)), precision(std::move(precision_)) {
     classname="PW_Basis";
-    std::string fft_precison;
-    if ((this->precision=="single") || (this->precision=="mixing"))
-    {
-        fft_precison = "mixing";
-    }
-    else if (this->precision=="double")
-    {
-        fft_precison = "double";
-    }
-    #if (not defined(__ENABLE_FLOAT_FFTW) and (defined(__CUDA) || defined(__RCOM)))
-        if (this->device == "gpu")
-        {
-            fft_precison = "double";
-        }
-    #endif
-    this->fft_bundle.setfft("cpu",fft_precison);
+    this->fft_bundle.setfft("cpu",this->precision);
     this->double_data_ = (this->precision == "double") || (this->precision == "mixing");
     this->float_data_ = (this->precision == "single")  || (this->precision == "mixing");
 }

source/module_esolver/esolver_fp.cpp

@@ -23,43 +23,55 @@ namespace ModuleESolver
 
 ESolver_FP::ESolver_FP()
 {
+}
+
+ESolver_FP::~ESolver_FP()
+{
+    delete pw_rho;
+    if ( PARAM.globalv.double_grid)
+    {
+        delete pw_rhod;
+    }
+    delete this->pelec;
+}
+
+void ESolver_FP::before_all_runners(UnitCell& ucell, const Input_para& inp)
+{
+    ModuleBase::TITLE("ESolver_FP", "before_all_runners");
     std::string fft_device = PARAM.inp.device;
+    std::string fft_precison = PARAM.inp.precision;
     // LCAO basis doesn't support GPU acceleration on FFT currently
     if(PARAM.inp.basis_type == "lcao")
     {
         fft_device = "cpu";
     }
-    pw_rho = new ModulePW::PW_Basis_Big(fft_device, PARAM.inp.precision);
+    if ((PARAM.inp.precision=="single") || (PARAM.inp.precision=="mixing"))
+    {
+        fft_precison = "mixing";
+    }
+    else if (PARAM.inp.precision=="double")
+    {
+        fft_precison = "double";
+    }
+    #if (not defined(__ENABLE_FLOAT_FFTW) and (defined(__CUDA) || defined(__RCOM)))
+        if (this->device == "gpu")
+        {
+            fft_precison = "double";
+        }
+    #endif
+    pw_rho = new ModulePW::PW_Basis_Big(fft_device, fft_precison);
     if (PARAM.globalv.double_grid)
     {
-        pw_rhod = new ModulePW::PW_Basis_Big(fft_device, PARAM.inp.precision);
+        pw_rhod = new ModulePW::PW_Basis_Big(fft_device, fft_precison);
     }
     else
     {
         pw_rhod = pw_rho;
     }
-
-    // temporary, it will be removed
     pw_big = static_cast<ModulePW::PW_Basis_Big*>(pw_rhod);
     pw_big->setbxyz(PARAM.inp.bx, PARAM.inp.by, PARAM.inp.bz);
     sf.set(pw_rhod, PARAM.inp.nbspline);
 
-}
-
-ESolver_FP::~ESolver_FP()
-{
-    delete pw_rho;
-    if ( PARAM.globalv.double_grid)
-    {
-        delete pw_rhod;
-    }
-    delete this->pelec;
-}
-
-void ESolver_FP::before_all_runners(UnitCell& ucell, const Input_para& inp)
-{
-    ModuleBase::TITLE("ESolver_FP", "before_all_runners");
-
     //! 1) read pseudopotentials
     if (!PARAM.inp.use_paw)
     {

source/module_esolver/esolver_ks.cpp

@@ -36,6 +36,27 @@ namespace ModuleESolver
 template <typename T, typename Device>
 ESolver_KS<T, Device>::ESolver_KS()
 {
+}
+
+
+template <typename T, typename Device>
+ESolver_KS<T, Device>::~ESolver_KS()
+{
+    delete this->psi;
+    delete this->pw_wfc;
+    delete this->p_hamilt;
+    delete this->p_chgmix;
+    this->ppcell.release_memory();
+}
+
+
+template <typename T, typename Device>
+void ESolver_KS<T, Device>::before_all_runners(UnitCell& ucell, const Input_para& inp)
+{
+    ModuleBase::TITLE("ESolver_KS", "before_all_runners");
+    //! 1) initialize "before_all_runniers" in ESolver_FP
+    ESolver_FP::before_all_runners(ucell, inp);
+    
     classname = "ESolver_KS";
     basisname = "PLEASE ADD BASISNAME FOR CURRENT ESOLVER.";
 
@@ -75,27 +96,8 @@ ESolver_KS<T, Device>::ESolver_KS()
 
     // cell_factor
     this->ppcell.cell_factor = PARAM.inp.cell_factor;
-}
-
-
-template <typename T, typename Device>
-ESolver_KS<T, Device>::~ESolver_KS()
-{
-    delete this->psi;
-    delete this->pw_wfc;
-    delete this->p_hamilt;
-    delete this->p_chgmix;
-    this->ppcell.release_memory();
-}
 
 
-template <typename T, typename Device>
-void ESolver_KS<T, Device>::before_all_runners(UnitCell& ucell, const Input_para& inp)
-{
-    ModuleBase::TITLE("ESolver_KS", "before_all_runners");
-
-    //! 1) initialize "before_all_runniers" in ESolver_FP
-    ESolver_FP::before_all_runners(ucell, inp);
 
     /// PAW Section
 #ifdef USE_PAW