From b355fcf130612417cecf7c33bb6bfd392357c9be Mon Sep 17 00:00:00 2001
From: maki49 <1579492865@qq.com>
Date: Sat, 13 Jul 2024 13:46:45 +0800
Subject: [PATCH] fix: init exd/exc in begin_all_runners rather than beforescf

---
 source/module_esolver/esolver_ks_lcao.cpp     | 24 +++++++++++--------
 .../module_esolver/esolver_ks_lcao_elec.cpp   |  2 --
 2 files changed, 14 insertions(+), 12 deletions(-)

diff --git a/source/module_esolver/esolver_ks_lcao.cpp b/source/module_esolver/esolver_ks_lcao.cpp
index f1acab2934..c811ba773e 100644
--- 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
index 0bed54ff71..3699a53c7a 100644
--- 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