fix: init exd/exc in begin_all_runners rather than beforescf

maki49 · Jul 13, 2024 · 4193864 · 4193864
1 parent 796c911
commit 4193864
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Showing 2 changed files with 2 additions and 2 deletions.
diff --git a/source/module_esolver/esolver_ks_lcao.cpp b/source/module_esolver/esolver_ks_lcao.cpp
@@ -177,11 +177,13 @@ void ESolver_KS_LCAO<TK, TR>::before_all_runners(Input& inp, UnitCell& ucell)
             {
                 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);
+                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->exx_lri_complex->init(MPI_COMM_WORLD, this->kv);
+                this->exc = std::make_shared<Exx_LRI_Interface<TK, std::complex<double>>>(exx_lri_complex);
             }
         }
     }

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