Refactor

Author: Flying-dragon-boxing

source/source_esolver/esolver_ks_pw.cpp

@@ -594,17 +594,15 @@ void ESolver_KS_PW<T, Device>::iter_finish(UnitCell& ucell, const int istep, int
                 {
                     dexx = exx_helper.cal_exx_energy(this->kspw_psi);
                 }
-                    exx_helper.set_psi(this->kspw_psi);
+                exx_helper.set_psi(this->kspw_psi);
                 if (PARAM.inp.exx_thr_type == "energy")
                 {
                     dexx -= exx_helper.cal_exx_energy(this->kspw_psi);
-                    conv_esolver = std::abs(dexx) < PARAM.inp.exx_ene_thr || exx_helper.exx_after_converge(iter);
                     // std::cout << "dexx = " << dexx << std::endl;
                 }
-                else if (PARAM.inp.exx_thr_type == "density")
-                {
-                    conv_esolver = exx_helper.exx_after_converge(iter);
-                }
+                bool conv_ene = std::abs(dexx) < PARAM.inp.exx_ene_thr;
+
+                conv_esolver = exx_helper.exx_after_converge(iter, conv_ene);
                 if (!conv_esolver)
                 {
                     auto duration = std::chrono::high_resolution_clock::now() - start;
@@ -614,6 +612,7 @@ void ESolver_KS_PW<T, Device>::iter_finish(UnitCell& ucell, const int istep, int
                     exx_helper.op_exx->first_iter = false;
                     XC_Functional::set_xc_type(ucell.atoms[0].ncpp.xc_func);
                     update_pot(ucell, istep, iter, conv_esolver);
+                    exx_helper.iter_inc();
                 }
             }
         }

source/source_pw/module_pwdft/module_exx_helper/exx_helper.cpp

@@ -8,7 +8,7 @@ double Exx_Helper<T, Device>::cal_exx_energy(psi::Psi<T, Device> *psi_)
 }
 
 template <typename T, typename Device>
-bool Exx_Helper<T, Device>::exx_after_converge(int &iter)
+bool Exx_Helper<T, Device>::exx_after_converge(int &iter, bool ene_conv)
 {
     if (op_exx->first_iter)
     {
@@ -18,10 +18,20 @@ bool Exx_Helper<T, Device>::exx_after_converge(int &iter)
     {
         return true;
     }
-    else if (iter == 1)
+    else if (PARAM.inp.exx_thr_type == "energy" && ene_conv)
     {
         return true;
     }
+    else if (PARAM.inp.exx_thr_type == "density" && iter == 1)
+    {
+        return true;
+    }
+    else if (iter >= PARAM.inp.exx_hybrid_step)
+    {
+        GlobalV::ofs_running << " !!EXX IS NOT CONVERGED!!" << std::endl;
+        std::cout << " !!EXX IS NOT CONVERGED!!" << std::endl;
+        return true;
+    }
     GlobalV::ofs_running << "Updating EXX and rerun SCF" << std::endl;
     iter = 0;
     return false;

source/source_pw/module_pwdft/module_exx_helper/exx_helper.h

@@ -21,6 +21,7 @@ struct Exx_Helper
     void set_firstiter(bool flag = true) { first_iter = flag; }
     void set_wg(const ModuleBase::matrix *wg_) { wg = wg_; }
     void set_psi(psi::Psi<T, Device> *psi_);
+    void iter_inc() { exx_iter++; }
 
     void set_op()
     {
@@ -29,14 +30,15 @@ struct Exx_Helper
         op_exx->set_wg(wg);
     }
 
-    bool exx_after_converge(int &iter);
+    bool exx_after_converge(int &iter, bool ene_conv);
 
     double cal_exx_energy(psi::Psi<T, Device> *psi_);
 
   private:
     bool first_iter = false;
     psi::Psi<T, Device> *psi = nullptr;
     const ModuleBase::matrix *wg = nullptr;
+    int exx_iter = 0;
 
 };
 #endif // EXX_HELPER_H