fix: init exd/exc in begin_all_runners rather than beforescf

maki49 · Jul 13, 2024 · 148c76b · 148c76b
1 parent 796c911
commit 148c76b
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Showing 3 changed files with 17 additions and 15 deletions.
diff --git a/source/module_esolver/esolver_ks_lcao.cpp b/source/module_esolver/esolver_ks_lcao.cpp
@@ -163,6 +163,18 @@ void ESolver_KS_LCAO<TK, TR>::before_all_runners(Input& inp, UnitCell& ucell)
     LCAO_domain::divide_HS_in_frag(GlobalV::GAMMA_ONLY_LOCAL, ParaV, this->kv.get_nks());
 
 #ifdef __EXX
+    // always construct but only initialize when cal_exx
+    // because some members like two_level_step are used outside if(cal_exx)
+    if (GlobalC::exx_info.info_ri.real_number)
+    {
+        this->exx_lri_double = std::make_shared<Exx_LRI<double>>(GlobalC::exx_info.info_ri);
+        this->exd = std::make_shared<Exx_LRI_Interface<TK, double>>(exx_lri_double);
+    }
+    else
+    {
+        this->exx_lri_complex = std::make_shared<Exx_LRI<std::complex<double>>>(GlobalC::exx_info.info_ri);
+        this->exc = std::make_shared<Exx_LRI_Interface<TK, std::complex<double>>>(exx_lri_complex);
+    }
     // 7) initialize exx
     // PLEASE simplify the Exx_Global interface
     if (GlobalV::CALCULATION == "scf" || GlobalV::CALCULATION == "relax"
@@ -173,16 +185,8 @@ void ESolver_KS_LCAO<TK, TR>::before_all_runners(Input& inp, UnitCell& ucell)
         {
             XC_Functional::set_xc_first_loop(ucell);
             // initialize 2-center radial tables for EXX-LRI
-            if (GlobalC::exx_info.info_ri.real_number)
-            {
-                this->exx_lri_double = std::make_shared<Exx_LRI<double>>(GlobalC::exx_info.info_ri);
-                this->exx_lri_double->init(MPI_COMM_WORLD, this->kv);
-            }
-            else
-            {
-                this->exx_lri_complex = std::make_shared<Exx_LRI<std::complex<double>>>(GlobalC::exx_info.info_ri);
-                this->exx_lri_complex->init(MPI_COMM_WORLD, this->kv);
-            }
+            if (GlobalC::exx_info.info_ri.real_number) { this->exx_lri_double->init(MPI_COMM_WORLD, this->kv); }
+            else { this->exx_lri_complex->init(MPI_COMM_WORLD, this->kv); }
         }
     }
 #endif

diff --git a/source/module_esolver/esolver_ks_lcao_elec.cpp b/source/module_esolver/esolver_ks_lcao_elec.cpp
@@ -284,12 +284,10 @@ void ESolver_KS_LCAO<TK, TR>::before_scf(const int istep)
 #ifdef __EXX // set xc type before the first cal of xc in pelec->init_scf
     if (GlobalC::exx_info.info_ri.real_number)
     {
-        this->exd = std::make_shared<Exx_LRI_Interface<TK, double>>(exx_lri_double);
         this->exd->exx_beforescf(this->kv, *this->p_chgmix);
     }
     else
     {
-        this->exc = std::make_shared<Exx_LRI_Interface<TK, std::complex<double>>>(exx_lri_complex);
         this->exc->exx_beforescf(this->kv, *this->p_chgmix);
     }
 #endif // __EXX

diff --git a/source/module_ri/Exx_LRI_interface.hpp b/source/module_ri/Exx_LRI_interface.hpp
@@ -72,10 +72,10 @@ void Exx_LRI_Interface<T, Tdata>::exx_beforescf(const K_Vectors& kv, const Charg
                 this->mix_DMk_2D.set_mixing(nullptr);
 			} else {
 				this->mix_DMk_2D.set_mixing(chgmix.get_mixing());
-}
+            }
+            // for exx two_level scf
+            this->two_level_step = 0;
         }
-        // for exx two_level scf
-        this->two_level_step = 0;
 #endif // __MPI
 }