Fix: adapt to the latest instruction for variable conv_esolver

Author: Flying-dragon-boxing

examples/hse/pw_Si2/INPUT

@@ -15,7 +15,7 @@ smearing_method         fixed
 mixing_type             broyden
 mixing_beta             0.7
 
-dft_functional          pbe0
+dft_functional          hse
 
 # init_wfc file
 # init_chg file

source/module_esolver/esolver_ks.cpp

@@ -661,21 +661,21 @@ void ESolver_KS<T, Device>::iter_finish(UnitCell& ucell, const int istep, int& i
     this->pelec->cal_energies(1);
     this->pelec->cal_energies(2);
 
-    // for separate loop in hybrid functionals in pw
-    // this gives correct energy for the first "pure" functional loop
-    // and update the functional for the next loop
-    if (PARAM.inp.basis_type == "pw")
-    {
-        auto p_esolver_ks_pw = dynamic_cast<ESolver_KS_PW<T, Device>*>(this);
-
-        if (this->conv_esolver && GlobalC::exx_info.info_global.cal_exx && GlobalC::exx_info.info_global.separate_loop && p_esolver_ks_pw->exx_helper.first_iter)
-        {
-            this->conv_esolver = false;
-            XC_Functional::set_xc_type(ucell.atoms[0].ncpp.xc_func);
-            this->update_pot(ucell, istep, iter);
-            this->conv_esolver = true;
-        }
-    }
+//    // for separate loop in hybrid functionals in pw
+//    // this gives correct energy for the first "pure" functional loop
+//    // and update the functional for the next loop
+//    if (PARAM.inp.basis_type == "pw")
+//    {
+//        auto p_esolver_ks_pw = dynamic_cast<ESolver_KS_PW<T, Device>*>(this);
+//
+//        if (conv_esolver && GlobalC::exx_info.info_global.cal_exx && GlobalC::exx_info.info_global.separate_loop && p_esolver_ks_pw->exx_helper.first_iter)
+//        {
+//            conv_esolver = false;
+//            XC_Functional::set_xc_type(ucell.atoms[0].ncpp.xc_func);
+//            this->update_pot(ucell, istep, iter, conv_esolver);
+//            conv_esolver = true;
+//        }
+//    }
 
     if (iter == 1)
     {

source/module_esolver/esolver_ks_pw.cpp

@@ -568,15 +568,19 @@ void ESolver_KS_PW<T, Device>::iter_finish(UnitCell& ucell, const int istep, int
     {
         if (GlobalC::exx_info.info_global.separate_loop)
         {
-            if (this->conv_esolver)
+            if (conv_esolver)
             {
                 std::cout << " setting psi for exx inner loop" << std::endl;
                 exx_helper.set_psi(this->kspw_psi[0]);
 
-                this->conv_esolver = exx_helper.exx_after_converge(iter);
-                exx_helper.first_iter = false;
+                conv_esolver = exx_helper.exx_after_converge(iter);
 
-                XC_Functional::set_xc_type(ucell.atoms[0].ncpp.xc_func);
+                if (!conv_esolver)
+                {
+                    exx_helper.first_iter = false;
+                    XC_Functional::set_xc_type(ucell.atoms[0].ncpp.xc_func);
+                    update_pot(ucell, istep, iter, conv_esolver);
+                }
             }
         }
         else

source/module_hamilt_pw/hamilt_pwdft/operator_pw/op_exx_pw.cpp

@@ -288,8 +288,7 @@ void OperatorEXXPW<T, Device>::act_op_ace(const int nbands,
     char trans_N = 'N', trans_T = 'T', trans_C = 'C';
     T intermediate_one = 1.0, intermediate_zero = 0.0, intermediate_minus_one = -1.0;
     // Xi * psi
-    gemm_complex_op()(this->ctx,
-                      trans_N,
+    gemm_complex_op()(trans_N,
                       trans_N,
                       nbands_tot,
                       nbands,
@@ -307,8 +306,7 @@ void OperatorEXXPW<T, Device>::act_op_ace(const int nbands,
     Parallel_Reduce::reduce_pool(Xi_psi, nbands_tot * nbands);
 
     // Xi^\dagger * (Xi * psi)
-    gemm_complex_op()(this->ctx,
-                      trans_C,
+    gemm_complex_op()(trans_C,
                       trans_N,
                       nbasis,
                       nbands,
@@ -415,8 +413,7 @@ void OperatorEXXPW<T, Device>::construct_ace() const
 
         // psi_h_psi_ace = psi^\dagger * h_psi_ace
         // p_exx_helper->psi.fix_kb(0, 0);
-        gemm_complex_op()(this->ctx,
-                          'C',
+        gemm_complex_op()('C',
                           'N',
                           nbands,
                           nbands,
@@ -512,8 +509,7 @@ void OperatorEXXPW<T, Device>::construct_ace() const
         // }
 
         // Xi_ace = L_ace^-1 * h_psi_ace^dagger
-        gemm_complex_op()(this->ctx,
-                          'N',
+        gemm_complex_op()('N',
                           'C',
                           nbands,
                           npwk,