update esolver

Author: mohanchen

source/source_esolver/esolver.h

@@ -17,6 +17,9 @@ class ESolver
 
     virtual ~ESolver()
     {
+        //****************************************************
+        // do not add any codes in this deconstructor funcion
+        //****************************************************
     }
 
     //! initialize the energy solver by using input parameters and cell modules

source/source_esolver/esolver_fp.cpp

@@ -27,7 +27,13 @@ ESolver_FP::ESolver_FP()
 
 ESolver_FP::~ESolver_FP()
 {
-    delete this->pelec;
+	//****************************************************
+	// do not add any codes in this deconstructor funcion
+	//****************************************************
+    // mohan add 20251005
+    pw::teardown_pwrho(this->pw_rho_flag, PARAM.globalv.double_grid, this->pw_rho, this->pw_rhod);
+
+	delete this->pelec;
 }
 
 void ESolver_FP::before_all_runners(UnitCell& ucell, const Input_para& inp)
@@ -257,8 +263,6 @@ void ESolver_FP::after_all_runners(UnitCell& ucell)
     GlobalV::ofs_running << " !FINAL_ETOT_IS " << this->pelec->f_en.etot * ModuleBase::Ry_to_eV << " eV" << std::endl;
     GlobalV::ofs_running << " --------------------------------------------\n\n" << std::endl;
 
-    // mohan add 20251005
-    pw::teardown_pwrho(this->pw_rho_flag, PARAM.globalv.double_grid, this->pw_rho, this->pw_rhod);
 }
 
 } // namespace ModuleESolver

source/source_esolver/esolver_ks.cpp

@@ -38,7 +38,10 @@ ESolver_KS<T, Device>::ESolver_KS()
 template <typename T, typename Device>
 ESolver_KS<T, Device>::~ESolver_KS()
 {
-    delete this->psi;
+	//****************************************************
+	// do not add any codes in this deconstructor funcion
+	//****************************************************
+	delete this->psi;
     delete this->pw_wfc;
     delete this->p_hamilt;
     delete this->p_chgmix;

source/source_esolver/esolver_ks_lcao.cpp

@@ -97,6 +97,9 @@ ESolver_KS_LCAO<TK, TR>::ESolver_KS_LCAO()
 template <typename TK, typename TR>
 ESolver_KS_LCAO<TK, TR>::~ESolver_KS_LCAO()
 {
+	//****************************************************
+	// do not add any codes in this deconstructor funcion
+	//****************************************************
 }
 
 template <typename TK, typename TR>

source/source_esolver/esolver_ks_lcao_tddft.cpp

@@ -57,7 +57,10 @@ ESolver_KS_LCAO_TDDFT<TR, Device>::ESolver_KS_LCAO_TDDFT()
 template <typename TR, typename Device>
 ESolver_KS_LCAO_TDDFT<TR, Device>::~ESolver_KS_LCAO_TDDFT()
 {
-    delete psi_laststep;
+	//****************************************************
+	// do not add any codes in this deconstructor funcion
+	//****************************************************
+	delete psi_laststep;
     if (Hk_laststep != nullptr)
     {
         for (int ik = 0; ik < this->kv.get_nks(); ++ik)

source/source_esolver/esolver_ks_lcaopw.cpp

@@ -51,6 +51,9 @@ namespace ModuleESolver
     template <typename T>
     ESolver_KS_LIP<T>::~ESolver_KS_LIP()
     {
+        //****************************************************
+        // do not add any codes in this deconstructor funcion
+        //****************************************************
         delete this->psi_local;
         // delete Hamilt
         this->deallocate_hamilt();

source/source_esolver/esolver_ks_pw.cpp

@@ -42,7 +42,10 @@ ESolver_KS_PW<T, Device>::ESolver_KS_PW()
 template <typename T, typename Device>
 ESolver_KS_PW<T, Device>::~ESolver_KS_PW()
 {
-    // delete Hamilt
+	//****************************************************
+	// do not add any codes in this deconstructor funcion
+	//****************************************************
+	// delete Hamilt
     this->deallocate_hamilt();
 
     if (PARAM.inp.device == "gpu" || PARAM.inp.precision == "single")

source/source_esolver/esolver_of.cpp

@@ -25,7 +25,10 @@ ESolver_OF::ESolver_OF()
 
 ESolver_OF::~ESolver_OF()
 {
-    delete psi_;
+	//****************************************************
+	// do not add any codes in this deconstructor funcion
+	//****************************************************
+	delete psi_;
     delete[] this->pphi_;
 
     for (int i = 0; i < PARAM.inp.nspin; ++i)

source/source_esolver/esolver_sdft_pw.cpp

@@ -27,6 +27,9 @@ ESolver_SDFT_PW<T, Device>::ESolver_SDFT_PW()
 template <typename T, typename Device>
 ESolver_SDFT_PW<T, Device>::~ESolver_SDFT_PW()
 {
+	//****************************************************
+	// do not add any codes in this deconstructor funcion
+	//****************************************************
 }
 
 template <typename T, typename Device>

source/source_pw/module_pwdft/setup_pwrho.cpp

@@ -126,12 +126,14 @@ void pw::teardown_pwrho(bool &pw_rho_flag,
     if (pw_rho_flag == true)
     {
         delete pw_rho;
+        pw_rho = nullptr;
         pw_rho_flag = false;
     }
 
-    if (double_grid)
+    if (double_grid == true)
     {
         delete pw_rhod;
+        pw_rhod = nullptr;
     }
 
    return;