From 6c05d88c35d728f067de89d875954f168289f914 Mon Sep 17 00:00:00 2001
From: abacus_fixer <mohanchen@pku.eud.cn>
Date: Mon, 13 Jul 2026 22:11:46 +0800
Subject: [PATCH 01/13] replace C++17 code with C++11 code

---
 source/source_lcao/module_hcontainer/test/test_add_value.cpp | 5 ++++-
 1 file changed, 4 insertions(+), 1 deletion(-)

diff --git a/source/source_lcao/module_hcontainer/test/test_add_value.cpp b/source/source_lcao/module_hcontainer/test/test_add_value.cpp
index 2bdd1529f49..201df363a35 100644
--- a/source/source_lcao/module_hcontainer/test/test_add_value.cpp
+++ b/source/source_lcao/module_hcontainer/test/test_add_value.cpp
@@ -41,8 +41,11 @@ class AddValueTest : public ::testing::Test
     {
         auto* hc = new hamilt::HContainer<double>(&paraV);
         insert_all_pairs(hc);
-        for (auto& [i, j, vals] : fill)
+        for (auto& item : fill)
         {
+            int i = std::get<0>(item);
+            int j = std::get<1>(item);
+            const std::vector<double>& vals = std::get<2>(item);
             double* ptr = hc->find_matrix(i, j, 0, 0, 0)->get_pointer();
             for (int k = 0; k < (int)vals.size(); k++)
                 ptr[k] = vals[k];

From 72eed53c11cbec36e977bd81463fc66978d99159 Mon Sep 17 00:00:00 2001
From: abacus_fixer <mohanchen@pku.eud.cn>
Date: Mon, 13 Jul 2026 22:17:17 +0800
Subject: [PATCH 02/13] Phase 2: Change reference to value copy and add member
 variables for exx_info removal

Change Exx_LRI and RPA_LRI's info_ri from const reference to value copy to eliminate lifetime dependencies on GlobalC::exx_info. Add abfs_Lmax_ member to Exx_LRI, hybrid_step_ member to Exx_LRI_interface, and p_info_ri pointer to LRI_CV for subsequent phases. All changes are backward-compatible.
---
 source/source_lcao/module_ri/Exx_LRI.h           | 7 ++++---
 source/source_lcao/module_ri/Exx_LRI_interface.h | 5 +++++
 source/source_lcao/module_ri/LRI_CV.h            | 4 ++++
 source/source_lcao/module_ri/RPA_LRI.h           | 4 +---
 4 files changed, 14 insertions(+), 6 deletions(-)

diff --git a/source/source_lcao/module_ri/Exx_LRI.h b/source/source_lcao/module_ri/Exx_LRI.h
index 2b97552c478..d4332cf9683 100644
--- a/source/source_lcao/module_ri/Exx_LRI.h
+++ b/source/source_lcao/module_ri/Exx_LRI.h
@@ -107,11 +107,12 @@ class Exx_LRI
 	ModuleBase::matrix force_exx;
 	ModuleBase::matrix stress_exx;
 
+	int abfs_Lmax() const { return abfs_Lmax_; }
+	const Exx_Info_RI& get_info_ri() const { return info; }
 
 private:
-	// WARNING: reference to Exx_Info_RI, which holds references into Exx_Info_Global.
-	// Must not outlive GlobalC::exx_info. See exx_info.h for details.
-	const Exx_Info_RI &info;
+	Exx_Info_RI info;
+	int abfs_Lmax_ = 0;
 	MPI_Comm mpi_comm;
 	const K_Vectors *p_kv = nullptr;
 	std::shared_ptr<ORB_gaunt_table> MGT;
diff --git a/source/source_lcao/module_ri/Exx_LRI_interface.h b/source/source_lcao/module_ri/Exx_LRI_interface.h
index 66fe9cab06f..c9f66b4e333 100644
--- a/source/source_lcao/module_ri/Exx_LRI_interface.h
+++ b/source/source_lcao/module_ri/Exx_LRI_interface.h
@@ -138,12 +138,17 @@ class Exx_LRI_Interface
     double etot_last_outer_loop = 0.0;
     elecstate::DensityMatrix<T, double>* dm_last_step;
 
+    size_t hybrid_step() const { return hybrid_step_; }
+    void set_hybrid_step(size_t s) { hybrid_step_ = s; }
+
     std::shared_ptr<Exx_LRI<Tdata>> exx_ptr;
 
 private:
 
     Mix_DMk_2D<T> mix_DMk_2D;
 
+    size_t hybrid_step_ = 1;
+
     bool exx_spacegroup_symmetry = false;
     ModuleSymmetry::Symmetry_rotation symrot_;
 
diff --git a/source/source_lcao/module_ri/LRI_CV.h b/source/source_lcao/module_ri/LRI_CV.h
index c23f1e5c614..7e64961fdd3 100644
--- a/source/source_lcao/module_ri/LRI_CV.h
+++ b/source/source_lcao/module_ri/LRI_CV.h
@@ -11,6 +11,7 @@
 #include "source_basis/module_ao/ORB_atomic_lm.h"
 #include "abfs-vector3_order.h"
 #include "source_base/element_basis_index.h"
+#include "source_hamilt/module_xc/exx_info_ri.h"
 
 #include <RI/global/Tensor.h>
 #include <RI/global/Global_Func-2.h>
@@ -33,6 +34,8 @@ class LRI_CV
 	LRI_CV();
 	~LRI_CV();
 
+	void set_info_ri(const Exx_Info_RI* p) { p_info_ri = p; }
+
 	void set_orbitals(
 		const UnitCell &ucell,
         const LCAO_Orbitals& orb,
@@ -72,6 +75,7 @@ class LRI_CV
 	ModuleBase::Element_Basis_Index::IndexLNM index_abfs;
 	std::vector<double> lcaos_rcut;
     std::vector<double> abfs_ccp_rcut;
+	const Exx_Info_RI* p_info_ri = nullptr;
 
 public:
 	std::map<int,std::map<int,std::map<Abfs::Vector3_Order<double>,RI::Tensor<Tdata>>>> Vws;
diff --git a/source/source_lcao/module_ri/RPA_LRI.h b/source/source_lcao/module_ri/RPA_LRI.h
index ccadf8d0387..36548003448 100644
--- a/source/source_lcao/module_ri/RPA_LRI.h
+++ b/source/source_lcao/module_ri/RPA_LRI.h
@@ -83,9 +83,7 @@ template <typename T, typename Tdata> class RPA_LRI
     Tdata Erpa;
 
   private:
-    // WARNING: reference to Exx_Info_RI, which holds references into Exx_Info_Global.
-    // Must not outlive GlobalC::exx_info. See exx_info.h for details.
-    const Exx_Info_RI &info;
+    Exx_Info_RI info;
     const K_Vectors *p_kv=nullptr;
     MPI_Comm mpi_comm;
     std::vector<double> orb_cutoff_;

From 5b10c43c8c15be685da382012a6a56c0fd45dcec Mon Sep 17 00:00:00 2001
From: abacus_fixer <mohanchen@pku.eud.cn>
Date: Mon, 13 Jul 2026 22:21:46 +0800
Subject: [PATCH 03/13] Phase 3: Switch abfs_Lmax write from global to member
 with dual-write

Change abfs_Lmax writing in Exx_LRI::init() and init_spencer() to write to member variable abfs_Lmax_ first, then sync to GlobalC::exx_info (dual-write) for backward compatibility.
---
 source/source_lcao/module_ri/Exx_LRI.hpp | 9 ++++++---
 1 file changed, 6 insertions(+), 3 deletions(-)

diff --git a/source/source_lcao/module_ri/Exx_LRI.hpp b/source/source_lcao/module_ri/Exx_LRI.hpp
index e4f8a6dbd02..2ccea309f7e 100644
--- a/source/source_lcao/module_ri/Exx_LRI.hpp
+++ b/source/source_lcao/module_ri/Exx_LRI.hpp
@@ -65,7 +65,10 @@ void Exx_LRI<Tdata>::init(const MPI_Comm &mpi_comm_in,
 	Exx_Abfs::Construct_Orbs::print_orbs_size(ucell, this->abfs, GlobalV::ofs_running);
 
 	for( size_t T=0; T!=this->abfs.size(); ++T )
-		{ GlobalC::exx_info.info_ri.abfs_Lmax = std::max( GlobalC::exx_info.info_ri.abfs_Lmax, static_cast<int>(this->abfs[T].size())-1 ); }
+	{
+		this->abfs_Lmax_ = std::max(this->abfs_Lmax_, static_cast<int>(this->abfs[T].size())-1);
+		GlobalC::exx_info.info_ri.abfs_Lmax = this->abfs_Lmax_;
+	}
 
 	this->exx_objs.clear();
 	this->coulomb_settings = RI_Util::update_coulomb_settings(this->info.coulomb_param, ucell, this->p_kv);
@@ -125,8 +128,8 @@ void Exx_LRI<Tdata>::init_spencer(
 
 	for (size_t T = 0; T != this->abfs.size(); ++T)
 	{
-		GlobalC::exx_info.info_ri.abfs_Lmax
-			= std::max(GlobalC::exx_info.info_ri.abfs_Lmax, static_cast<int>(this->abfs[T].size()) - 1);
+		this->abfs_Lmax_ = std::max(this->abfs_Lmax_, static_cast<int>(this->abfs[T].size()) - 1);
+		GlobalC::exx_info.info_ri.abfs_Lmax = this->abfs_Lmax_;
 	}
 
 	this->exx_objs.clear();

From 69e6f51a402879e985b93d269582d3843baa2e3c Mon Sep 17 00:00:00 2001
From: abacus_fixer <mohanchen@pku.eud.cn>
Date: Mon, 13 Jul 2026 22:27:07 +0800
Subject: [PATCH 04/13] Phase 4: Set info_ri pointer for LRI_CV and fix
 exx_rotate_abfs read

Call cv.set_info_ri(&this->info) after cv.set_orbitals() in both Exx_LRI::init() and init_spencer(). Change LRI_CV::Cs_inv_thr reads to dual-read (pointer first, global fallback). Fix exx_rotate_abfs to read rotate_abfs from member reference instead of GlobalC.
---
 source/source_lcao/module_ri/Exx_LRI.hpp         |  2 ++
 source/source_lcao/module_ri/LRI_CV.hpp          | 10 ++++++----
 source/source_lcao/module_ri/exx_rotate_abfs.hpp |  4 ++--
 3 files changed, 10 insertions(+), 6 deletions(-)

diff --git a/source/source_lcao/module_ri/Exx_LRI.hpp b/source/source_lcao/module_ri/Exx_LRI.hpp
index 2ccea309f7e..acd926cc824 100644
--- a/source/source_lcao/module_ri/Exx_LRI.hpp
+++ b/source/source_lcao/module_ri/Exx_LRI.hpp
@@ -80,6 +80,7 @@ void Exx_LRI<Tdata>::init(const MPI_Comm &mpi_comm_in,
 		this->exx_objs[settings_list.first].cv.set_orbitals(ucell, orb,
 															this->lcaos, this->abfs, this->exx_objs[settings_list.first].abfs_ccp,
 															this->info.kmesh_times, this->MGT, settings_list.second.first );
+		this->exx_objs[settings_list.first].cv.set_info_ri(&this->info);
 		if (settings_list.first == Conv_Coulomb_Pot_K::Coulomb_Method::Ewald)
 		{
 			this->exx_objs[settings_list.first].evq.init(ucell, orb,
@@ -155,6 +156,7 @@ void Exx_LRI<Tdata>::init_spencer(
 		this->info.kmesh_times,
 		this->MGT,
 		center2_settings->second.first);
+	this->exx_objs[Conv_Coulomb_Pot_K::Coulomb_Method::Center2].cv.set_info_ri(&this->info);
 
 	ModuleBase::timer::end("Exx_LRI", "init_spencer");
 }
diff --git a/source/source_lcao/module_ri/LRI_CV.hpp b/source/source_lcao/module_ri/LRI_CV.hpp
index d429904f14a..53212a7b149 100644
--- a/source/source_lcao/module_ri/LRI_CV.hpp
+++ b/source/source_lcao/module_ri/LRI_CV.hpp
@@ -353,8 +353,9 @@ LRI_CV<Tdata>::DPcal_C_dC(
 						Matrix_Orbs21::Matrix_Order::A1A2B);
             const RI::Tensor<Tdata> V = this->DPcal_V(it0, it0, {0, 0, 0}, {{"writable_Vws", true}});
             RI::Tensor<Tdata> L;
-            if (GlobalC::exx_info.info_ri.Cs_inv_thr > 0)
-                L = LRI_CV_Tools::cal_I(V, Inverse_Matrix<Tdata>::Method::syev, GlobalC::exx_info.info_ri.Cs_inv_thr);
+            const double cs_inv_thr = this->p_info_ri != nullptr ? this->p_info_ri->Cs_inv_thr : GlobalC::exx_info.info_ri.Cs_inv_thr;
+            if (cs_inv_thr > 0)
+                L = LRI_CV_Tools::cal_I(V, Inverse_Matrix<Tdata>::Method::syev, cs_inv_thr);
             else
                 L = LRI_CV_Tools::cal_I(V);
 
@@ -405,8 +406,9 @@ LRI_CV<Tdata>::DPcal_C_dC(
 				      DPcal_V(it1, it1, {0,0,0}, {{"writable_Vws",true}})}};
 
             std::vector<std::vector<RI::Tensor<Tdata>>> L;
-            if (GlobalC::exx_info.info_ri.Cs_inv_thr > 0)
-                L = LRI_CV_Tools::cal_I(V, Inverse_Matrix<Tdata>::Method::syev, GlobalC::exx_info.info_ri.Cs_inv_thr);
+            const double cs_inv_thr = this->p_info_ri != nullptr ? this->p_info_ri->Cs_inv_thr : GlobalC::exx_info.info_ri.Cs_inv_thr;
+            if (cs_inv_thr > 0)
+                L = LRI_CV_Tools::cal_I(V, Inverse_Matrix<Tdata>::Method::syev, cs_inv_thr);
             else
 				L = LRI_CV_Tools::cal_I(V);
 
diff --git a/source/source_lcao/module_ri/exx_rotate_abfs.hpp b/source/source_lcao/module_ri/exx_rotate_abfs.hpp
index ec5650f4981..b324394d782 100644
--- a/source/source_lcao/module_ri/exx_rotate_abfs.hpp
+++ b/source/source_lcao/module_ri/exx_rotate_abfs.hpp
@@ -269,8 +269,8 @@ void Moment_abfs<Tdata>::cal_VR(
                             // Determine N1 and N2 loop ranges based on rotate_abfs
                             // When rotate_abfs=true: only N=0 has non-zero moment, calculate only N1=0 and N2=0
                             // When rotate_abfs=false: all moments are non-zero, calculate all N1, N2
-                            const int N1_max = GlobalC::exx_info.info_ri.rotate_abfs ? 1 : orb_in[T1][L1].size();
-                            const int N2_max = GlobalC::exx_info.info_ri.rotate_abfs ? 1 : orb_in[T2][L2].size();
+                            const int N1_max = this->info.rotate_abfs ? 1 : orb_in[T1][L1].size();
+                            const int N2_max = this->info.rotate_abfs ? 1 : orb_in[T2][L2].size();
 
                             for (int N1 = 0; N1 != N1_max; ++N1)
                             {

From 2e28e0de61b6289a3291e5691bd6de5733373ed7 Mon Sep 17 00:00:00 2001
From: abacus_fixer <mohanchen@pku.eud.cn>
Date: Mon, 13 Jul 2026 22:32:53 +0800
Subject: [PATCH 05/13] Phase 5: Replace info_ri reads from GlobalC to member
 access

Change 5 shrink_abfs_pca_thr reads in RPA_LRI and 2 exx_symmetry_realspace reads in Exx_LRI_interface from GlobalC::exx_info.info_ri to this->info or this->exx_ptr->info.
---
 source/source_lcao/module_ri/Exx_LRI_interface.hpp |  4 ++--
 source/source_lcao/module_ri/RPA_LRI.hpp           | 10 +++++-----
 2 files changed, 7 insertions(+), 7 deletions(-)

diff --git a/source/source_lcao/module_ri/Exx_LRI_interface.hpp b/source/source_lcao/module_ri/Exx_LRI_interface.hpp
index 0172fb4d56c..47a9f7579f1 100644
--- a/source/source_lcao/module_ri/Exx_LRI_interface.hpp
+++ b/source/source_lcao/module_ri/Exx_LRI_interface.hpp
@@ -207,7 +207,7 @@ void Exx_LRI_Interface<T, Tdata>::exx_eachiterinit(const int istep,
                         *dm_in.get_paraV_pointer(),
                         PARAM.inp.nspin,
                         this->exx_spacegroup_symmetry);
-                if(this->exx_spacegroup_symmetry && GlobalC::exx_info.info_ri.exx_symmetry_realspace)
+                if(this->exx_spacegroup_symmetry && this->exx_ptr->info.exx_symmetry_realspace)
                     { this->cal_exx_elec(Ds, ucell,*dm_in.get_paraV_pointer(), &this->symrot_); }
                 else
                     { this->cal_exx_elec(Ds, ucell,*dm_in.get_paraV_pointer()); }
@@ -403,7 +403,7 @@ bool Exx_LRI_Interface<T, Tdata>::exx_after_converge(
                     *dm.get_paraV_pointer(),
                     nspin,
                     this->exx_spacegroup_symmetry);
-            if(this->exx_spacegroup_symmetry && GlobalC::exx_info.info_ri.exx_symmetry_realspace)
+            if(this->exx_spacegroup_symmetry && this->exx_ptr->info.exx_symmetry_realspace)
                 { this->cal_exx_elec(Ds, ucell, *dm.get_paraV_pointer(), &this->symrot_); }
             else
                 { this->cal_exx_elec(Ds, ucell, *dm.get_paraV_pointer()); }    // restore DM but not Hexx
diff --git a/source/source_lcao/module_ri/RPA_LRI.hpp b/source/source_lcao/module_ri/RPA_LRI.hpp
index 31b6181850b..5abbc17073d 100644
--- a/source/source_lcao/module_ri/RPA_LRI.hpp
+++ b/source/source_lcao/module_ri/RPA_LRI.hpp
@@ -64,7 +64,7 @@ void RPA_LRI<T, Tdata>::postSCF(const UnitCell& ucell,
     exx_cut_coulomb = nullptr;
     RpaLriDetail::trim_malloc_cache();
 
-    if (GlobalC::exx_info.info_ri.shrink_abfs_pca_thr >= 0.0)
+    if (this->info.shrink_abfs_pca_thr >= 0.0)
     {
         cal_large_Cs(ucell, orb, kv);
         cal_abfs_overlap(ucell, orb, kv);
@@ -86,7 +86,7 @@ void RPA_LRI<T, Tdata>::init(const MPI_Comm& mpi_comm_in, const K_Vectors& kv_in
     this->p_kv = &kv_in;
     this->MGT = exx_cut_coulomb->MGT;
 
-    if (GlobalC::exx_info.info_ri.shrink_abfs_pca_thr >= 0.0)
+    if (this->info.shrink_abfs_pca_thr >= 0.0)
     {
         this->abfs_shrink = exx_cut_coulomb->abfs;
     }
@@ -157,7 +157,7 @@ void RPA_LRI<T, Tdata>::cal_postSCF_exx(const elecstate::DensityMatrix<T, Tdata>
     if (!exx_cut_coulomb)
         exx_cut_coulomb = new Exx_LRI<double>(GlobalC::exx_info.info_ri);
 
-    if (GlobalC::exx_info.info_ri.shrink_abfs_pca_thr >= 0.0)
+    if (this->info.shrink_abfs_pca_thr >= 0.0)
     {
         this->lcaos = Exx_Abfs::Construct_Orbs::change_orbs(orb, this->info.kmesh_times);
         const std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>> abfs_same_atom
@@ -243,7 +243,7 @@ void RPA_LRI<T, Tdata>::output_cut_coulomb_cs(const UnitCell& ucell, Exx_LRI<dou
     this->Cs_period = RI::RI_Tools::cal_period(Cs, period);
     this->Cs_period = exx_lri_rpa->exx_lri.post_2D.set_tensors_map2(this->Cs_period);
 
-    if (GlobalC::exx_info.info_ri.shrink_abfs_pca_thr >= 0.0)
+    if (this->info.shrink_abfs_pca_thr >= 0.0)
         this->out_Cs(ucell, this->Cs_period, "Cs_shrinked_data_");
     else
         this->out_Cs(ucell, this->Cs_period, "Cs_data_");
@@ -263,7 +263,7 @@ void RPA_LRI<T, Tdata>::output_ewald_coulomb(const UnitCell& ucell, const K_Vect
     if (!exx_full_coulomb)
         exx_full_coulomb = new Exx_LRI<double>(GlobalC::exx_info.info_ri);
 
-    if (GlobalC::exx_info.info_ri.shrink_abfs_pca_thr >= 0.0)
+    if (this->info.shrink_abfs_pca_thr >= 0.0)
         exx_full_coulomb->init(mpi_comm, ucell, kv, orb, this->abfs_shrink);
     else
         exx_full_coulomb->init(mpi_comm, ucell, kv, orb, this->abfs);

From 018bf907fc0459d35c6dd4fb03b72e672ecd53be Mon Sep 17 00:00:00 2001
From: abacus_fixer <mohanchen@pku.eud.cn>
Date: Mon, 13 Jul 2026 22:40:53 +0800
Subject: [PATCH 06/13] Phase 6: Eliminate abfs_Lmax global dependency in
 ewald_Vq

Add abfs_Lmax parameter to Ewald_Vq::init(), store as member, and use in init_ions(). Pass abfs_Lmax_ from Exx_LRI to Ewald_Vq. Update RPA_LRI to read from exx_cut_coulomb->abfs_Lmax(). Remove dual-write to GlobalC for abfs_Lmax.
---
 source/source_lcao/module_ri/Exx_LRI.hpp  | 5 ++---
 source/source_lcao/module_ri/RPA_LRI.hpp  | 2 +-
 source/source_lcao/module_ri/ewald_Vq.h   | 4 +++-
 source/source_lcao/module_ri/ewald_Vq.hpp | 6 ++++--
 4 files changed, 10 insertions(+), 7 deletions(-)

diff --git a/source/source_lcao/module_ri/Exx_LRI.hpp b/source/source_lcao/module_ri/Exx_LRI.hpp
index acd926cc824..98551878662 100644
--- a/source/source_lcao/module_ri/Exx_LRI.hpp
+++ b/source/source_lcao/module_ri/Exx_LRI.hpp
@@ -67,7 +67,6 @@ void Exx_LRI<Tdata>::init(const MPI_Comm &mpi_comm_in,
 	for( size_t T=0; T!=this->abfs.size(); ++T )
 	{
 		this->abfs_Lmax_ = std::max(this->abfs_Lmax_, static_cast<int>(this->abfs[T].size())-1);
-		GlobalC::exx_info.info_ri.abfs_Lmax = this->abfs_Lmax_;
 	}
 
 	this->exx_objs.clear();
@@ -85,7 +84,8 @@ void Exx_LRI<Tdata>::init(const MPI_Comm &mpi_comm_in,
 		{
 			this->exx_objs[settings_list.first].evq.init(ucell, orb,
 														this->mpi_comm, this->p_kv, this->lcaos, this->abfs,
-														settings_list.second.second, this->MGT, this->info.ccp_rmesh_times, this->info.kmesh_times);
+														settings_list.second.second, this->MGT, this->info.ccp_rmesh_times, this->info.kmesh_times,
+														this->abfs_Lmax_);
 		}
 	}
 
@@ -130,7 +130,6 @@ void Exx_LRI<Tdata>::init_spencer(
 	for (size_t T = 0; T != this->abfs.size(); ++T)
 	{
 		this->abfs_Lmax_ = std::max(this->abfs_Lmax_, static_cast<int>(this->abfs[T].size()) - 1);
-		GlobalC::exx_info.info_ri.abfs_Lmax = this->abfs_Lmax_;
 	}
 
 	this->exx_objs.clear();
diff --git a/source/source_lcao/module_ri/RPA_LRI.hpp b/source/source_lcao/module_ri/RPA_LRI.hpp
index 5abbc17073d..da1b3924ec6 100644
--- a/source/source_lcao/module_ri/RPA_LRI.hpp
+++ b/source/source_lcao/module_ri/RPA_LRI.hpp
@@ -128,7 +128,7 @@ void RPA_LRI<T, Tdata>::cal_postSCF_exx(const elecstate::DensityMatrix<T, Tdata>
         const auto& Rs = RI_Util::get_Born_von_Karmen_cells(period);
         symrot.find_irreducible_sector(ucell.symm, ucell.atoms, ucell.st, Rs, period, ucell.lat);
         // set Lmax of the rotation matrices to max(l_ao, l_abf), to support rotation under ABF
-        symrot.set_abfs_Lmax(GlobalC::exx_info.info_ri.abfs_Lmax);
+        symrot.set_abfs_Lmax(exx_cut_coulomb ? exx_cut_coulomb->abfs_Lmax() : this->info.abfs_Lmax);
         symrot.cal_Ms(kv, ucell, *dm.get_paraV_pointer());
         // output Ts (symrot_R.txt) and Ms (symrot_k.txt)
         ModuleSymmetry::print_symrot_info_R(symrot, ucell.symm, ucell.lmax, Rs);
diff --git a/source/source_lcao/module_ri/ewald_Vq.h b/source/source_lcao/module_ri/ewald_Vq.h
index 7a125b4bcc3..505ae9b9022 100644
--- a/source/source_lcao/module_ri/ewald_Vq.h
+++ b/source/source_lcao/module_ri/ewald_Vq.h
@@ -56,7 +56,8 @@ class Ewald_Vq
               const std::map<Conv_Coulomb_Pot_K::Coulomb_Type, std::vector<std::map<std::string,std::string>>> &coulomb_param_in,
               std::shared_ptr<ORB_gaunt_table> MGT_in,
               const double &ccp_rmesh_times_in,
-              const double &kmesh_times_in);
+              const double &kmesh_times_in,
+              const int abfs_Lmax_in = 0);
 
     void init_ions(const UnitCell& ucell, const std::array<Tcell, Ndim>& period_Vs_NAO);
 
@@ -81,6 +82,7 @@ class Ewald_Vq
 
   private:
     double ccp_rmesh_times;
+    int abfs_Lmax = 0;
     LRI_CV<Tdata> cv;
     Gaussian_Abfs gaussian_abfs;
     const K_Vectors* p_kv = nullptr;
diff --git a/source/source_lcao/module_ri/ewald_Vq.hpp b/source/source_lcao/module_ri/ewald_Vq.hpp
index 7d357945b52..5dd3a2d1ea0 100644
--- a/source/source_lcao/module_ri/ewald_Vq.hpp
+++ b/source/source_lcao/module_ri/ewald_Vq.hpp
@@ -40,7 +40,8 @@ void Ewald_Vq<Tdata>::init(const UnitCell& ucell,
                            const std::map<Conv_Coulomb_Pot_K::Coulomb_Type, std::vector<std::map<std::string,std::string>>> &coulomb_param_in,
                            std::shared_ptr<ORB_gaunt_table> MGT_in,
                            const double &ccp_rmesh_times_in,
-                           const double &kmesh_times_in)
+                           const double &kmesh_times_in,
+                           const int abfs_Lmax_in)
 {
     ModuleBase::TITLE("Ewald_Vq", "init");
     ModuleBase::timer::start("Ewald_Vq", "init");
@@ -50,6 +51,7 @@ void Ewald_Vq<Tdata>::init(const UnitCell& ucell,
     this->nks0 = this->p_kv->get_nkstot_full();
     this->kvec_c.resize(this->nks0);
     this->ccp_rmesh_times = ccp_rmesh_times_in;
+    this->abfs_Lmax = abfs_Lmax_in;
     this->coulomb_param = coulomb_param_in;
 
     this->g_lcaos = this->init_gauss(lcaos_in);
@@ -123,7 +125,7 @@ void Ewald_Vq<Tdata>::init_ions(const UnitCell& ucell, const std::array<Tcell, N
                    this->kvec_c.end(),
                    neg_kvec.begin(),
                    [](ModuleBase::Vector3<double>& vec) -> ModuleBase::Vector3<double> { return -vec; });
-    this->gaussian_abfs.init(ucell, 2 * GlobalC::exx_info.info_ri.abfs_Lmax + 1, neg_kvec, ucell.G, this->ewald_lambda);
+    this->gaussian_abfs.init(ucell, 2 * this->abfs_Lmax + 1, neg_kvec, ucell.G, this->ewald_lambda);
 
     ModuleBase::timer::end("Ewald_Vq", "init_ions");
 }

From fb9393692ba7cde00bc8576f7eb9437c3f6ef454 Mon Sep 17 00:00:00 2001
From: abacus_fixer <mohanchen@pku.eud.cn>
Date: Mon, 13 Jul 2026 22:44:06 +0800
Subject: [PATCH 07/13] Phase 7: Replace ccp_rmesh_times global tampering with
 local copy

Replace 3 places in RPA_LRI that tamper with GlobalC::exx_info.info_ri.ccp_rmesh_times: use local Exx_Info_RI copy instead. This eliminates the dangerous 'save-modify-use-restore' pattern.
---
 source/source_lcao/module_ri/RPA_LRI.hpp | 16 +++++++++-------
 1 file changed, 9 insertions(+), 7 deletions(-)

diff --git a/source/source_lcao/module_ri/RPA_LRI.hpp b/source/source_lcao/module_ri/RPA_LRI.hpp
index da1b3924ec6..e3e583c46fb 100644
--- a/source/source_lcao/module_ri/RPA_LRI.hpp
+++ b/source/source_lcao/module_ri/RPA_LRI.hpp
@@ -151,11 +151,12 @@ void RPA_LRI<T, Tdata>::cal_postSCF_exx(const elecstate::DensityMatrix<T, Tdata>
     GlobalC::exx_info.info_global.hybrid_alpha = 1;
     GlobalC::exx_info.sync_from_global();
     // reserve exx_ccp_rmesh_times to calculate full Coulomb
-    this->ccp_rmesh_times_ewald = GlobalC::exx_info.info_ri.ccp_rmesh_times;
-    // Using this->info.ccp_rmesh_times to calculate cut Coulomb this->Vs_period
-    GlobalC::exx_info.info_ri.ccp_rmesh_times = PARAM.inp.rpa_ccp_rmesh_times;
+    this->ccp_rmesh_times_ewald = this->info.ccp_rmesh_times;
+    // Using rpa_ccp_rmesh_times to calculate cut Coulomb this->Vs_period
+    Exx_Info_RI local_info = this->info;
+    local_info.ccp_rmesh_times = PARAM.inp.rpa_ccp_rmesh_times;
     if (!exx_cut_coulomb)
-        exx_cut_coulomb = new Exx_LRI<double>(GlobalC::exx_info.info_ri);
+        exx_cut_coulomb = new Exx_LRI<double>(local_info);
 
     if (this->info.shrink_abfs_pca_thr >= 0.0)
     {
@@ -259,9 +260,10 @@ void RPA_LRI<T, Tdata>::output_ewald_coulomb(const UnitCell& ucell, const K_Vect
     ModuleBase::TITLE("RPA_LRI", "output_ewald_coulomb");
     ModuleBase::timer::start("RPA_LRI", "output_ewald_coulomb");
 
-    GlobalC::exx_info.info_ri.ccp_rmesh_times = this->ccp_rmesh_times_ewald;
+    Exx_Info_RI local_info = this->info;
+    local_info.ccp_rmesh_times = this->ccp_rmesh_times_ewald;
     if (!exx_full_coulomb)
-        exx_full_coulomb = new Exx_LRI<double>(GlobalC::exx_info.info_ri);
+        exx_full_coulomb = new Exx_LRI<double>(local_info);
 
     if (this->info.shrink_abfs_pca_thr >= 0.0)
         exx_full_coulomb->init(mpi_comm, ucell, kv, orb, this->abfs_shrink);
@@ -316,7 +318,7 @@ void RPA_LRI<T, Tdata>::cal_large_Cs(const UnitCell& ucell, const LCAO_Orbitals&
     ModuleBase::TITLE("RPA_LRI", "cal_large_Cs");
     ModuleBase::timer::start("RPA_LRI", "cal_large_Cs");
     if (!exx_cut_coulomb)
-        exx_cut_coulomb = new Exx_LRI<double>(GlobalC::exx_info.info_ri);
+        exx_cut_coulomb = new Exx_LRI<double>(this->info);
     exx_cut_coulomb->init_spencer(this->mpi_comm, ucell, kv, orb);
     ModuleBase::GlobalFunc::DONE(GlobalV::ofs_running, "exx_cut_coulomb->init");
     this->abfs = exx_cut_coulomb->abfs;

From 22aafd6e6594ac96cb61771acf034ec18bf51236 Mon Sep 17 00:00:00 2001
From: abacus_fixer <mohanchen@pku.eud.cn>
Date: Tue, 14 Jul 2026 07:19:23 +0800
Subject: [PATCH 08/13] Phase 8: Cache info_global in Exx_LRI_Interface
 constructor

Add Exx_Info_Global as constructor parameter and store as member. Replace all 18 GlobalC::exx_info.info_global reads with this->info_global. Change hybrid_step write from global to member variable.
---
 .../source_lcao/module_ri/Exx_LRI_interface.h |  7 ++--
 .../module_ri/Exx_LRI_interface.hpp           | 32 +++++++++----------
 source/source_lcao/setup_exx.cpp              |  4 +--
 3 files changed, 23 insertions(+), 20 deletions(-)

diff --git a/source/source_lcao/module_ri/Exx_LRI_interface.h b/source/source_lcao/module_ri/Exx_LRI_interface.h
index c9f66b4e333..c8536b44eb1 100644
--- a/source/source_lcao/module_ri/Exx_LRI_interface.h
+++ b/source/source_lcao/module_ri/Exx_LRI_interface.h
@@ -7,6 +7,7 @@
 #include "source_lcao/module_ri/module_exx_symmetry/symmetry_rotation.h"
 #include "source_estate/module_dm/density_matrix.h" // mohan add 2025-11-04
 #include "source_hamilt/hamilt.h"
+#include "source_hamilt/module_xc/exx_info_global.h"
 #include <memory>
 
 class LCAO_Matrix;
@@ -39,9 +40,10 @@ class Exx_LRI_Interface
     using TAC = std::pair<TA, TC>;
 
     /// @brief  Constructor for Exx_LRI_Interface
-    Exx_LRI_Interface(const Exx_Info_RI& info)
+    Exx_LRI_Interface(const Exx_Info_RI& info_ri, const Exx_Info_Global& info_global)
     {
-        this->exx_ptr = std::make_shared<Exx_LRI<Tdata>>(info);
+        this->exx_ptr = std::make_shared<Exx_LRI<Tdata>>(info_ri);
+        this->info_global = info_global;
     }
     Exx_LRI_Interface() = delete;
 
@@ -147,6 +149,7 @@ class Exx_LRI_Interface
 
     Mix_DMk_2D<T> mix_DMk_2D;
 
+    Exx_Info_Global info_global;
     size_t hybrid_step_ = 1;
 
     bool exx_spacegroup_symmetry = false;
diff --git a/source/source_lcao/module_ri/Exx_LRI_interface.hpp b/source/source_lcao/module_ri/Exx_LRI_interface.hpp
index 47a9f7579f1..266f5abede2 100644
--- a/source/source_lcao/module_ri/Exx_LRI_interface.hpp
+++ b/source/source_lcao/module_ri/Exx_LRI_interface.hpp
@@ -136,7 +136,7 @@ void Exx_LRI_Interface<T, Tdata>::exx_beforescf(const int istep,
 {
     ModuleBase::TITLE("Exx_LRI_Interface","exx_beforescf");
 #ifdef __MPI
-    if (GlobalC::exx_info.info_global.cal_exx)
+    if (this->info_global.cal_exx)
     {
         if ((GlobalC::restart.info_load.load_H_finish && !GlobalC::restart.info_load.restart_exx)
             || (istep > 0)
@@ -153,15 +153,15 @@ void Exx_LRI_Interface<T, Tdata>::exx_beforescf(const int istep,
     }
 
     // set initial parameter for mix_DMk_2D
-    if(GlobalC::exx_info.info_global.cal_exx)
+    if(this->info_global.cal_exx)
     {
         if (this->exx_spacegroup_symmetry)
             { this->mix_DMk_2D.set_nks(kv.get_nkstot_full() * (PARAM.inp.nspin == 2 ? 2 : 1)); }
         else
             { this->mix_DMk_2D.set_nks(kv.get_nks()); }
 
-        if (GlobalC::exx_info.info_global.separate_loop)
-            { this->mix_DMk_2D.set_mixing_plain(GlobalC::exx_info.info_global.mixing_beta_for_loop1); }
+        if (this->info_global.separate_loop)
+            { this->mix_DMk_2D.set_mixing_plain(this->info_global.mixing_beta_for_loop1); }
         else
             { this->mix_DMk_2D.set_mixing(chgmix.get_mixing()); }
 
@@ -179,13 +179,13 @@ void Exx_LRI_Interface<T, Tdata>::exx_eachiterinit(const int istep,
                                                    const int& iter)
 {
     ModuleBase::TITLE("Exx_LRI_Interface","exx_eachiterinit");
-    if (GlobalC::exx_info.info_global.cal_exx)
+    if (this->info_global.cal_exx)
     {
-        if (!GlobalC::exx_info.info_global.separate_loop
+        if (!this->info_global.separate_loop
             && (this->two_level_step
                 || istep > 0
                 || PARAM.inp.init_wfc == "file") // non separate loop case
-            || (GlobalC::exx_info.info_global.separate_loop
+            || (this->info_global.separate_loop
                 && PARAM.inp.init_wfc == "file"
                 && this->two_level_step == 0
                 && iter == 1)
@@ -241,10 +241,10 @@ void Exx_LRI_Interface<T, Tdata>::exx_hamilt2rho(elecstate::ElecState& elec, con
                     { std::cout << "WARNING: Cannot read Eexx from disk, the energy of the 1st loop will be wrong, sbut it does not influence the subsequent loops." << std::endl; }
             }
             Parallel_Common::bcast_double(this->exx_ptr->Eexx);
-            this->exx_ptr->Eexx /= GlobalC::exx_info.info_global.hybrid_alpha;
+            this->exx_ptr->Eexx /= this->info_global.hybrid_alpha;
         }
-        bool cal_exx = GlobalC::exx_info.info_global.cal_exx;
-        double hybrid_alpha = GlobalC::exx_info.info_global.hybrid_alpha;
+        bool cal_exx = this->info_global.cal_exx;
+        double hybrid_alpha = this->info_global.hybrid_alpha;
         elec.set_exx(this->get_Eexx(), cal_exx, hybrid_alpha);
     }
     else
@@ -267,7 +267,7 @@ void Exx_LRI_Interface<T, Tdata>::exx_iter_finish(const K_Vectors& kv,
 {
     ModuleBase::TITLE("Exx_LRI_Interface","exx_iter_finish");
     if (GlobalC::restart.info_save.save_H && (this->two_level_step > 0 || istep > 0)
-        && (!GlobalC::exx_info.info_global.separate_loop || iter == 1)) // to avoid saving the same value repeatedly
+        && (!this->info_global.separate_loop || iter == 1)) // to avoid saving the same value repeatedly
     {
         ////////// for Add_Hexx_Type::k
         /*
@@ -296,13 +296,13 @@ void Exx_LRI_Interface<T, Tdata>::exx_iter_finish(const K_Vectors& kv,
         }
     }
 
-    if (GlobalC::exx_info.info_global.cal_exx && conv_esolver)
+    if (this->info_global.cal_exx && conv_esolver)
     {
         // Kerker mixing does not work for the density matrix.
         // In the separate loop case, it can still work in the subsequent inner loops where Hexx(DM) is fixed.
         // In the non-separate loop case where Hexx(DM) is updated in every iteration of the 2nd loop, it should be
         // closed.
-        if (!GlobalC::exx_info.info_global.separate_loop)
+        if (!this->info_global.separate_loop)
         {
             chgmix.close_kerker_gg0();
         }
@@ -342,9 +342,9 @@ bool Exx_LRI_Interface<T, Tdata>::exx_after_converge(
     };
 
     // no separate_loop case
-    if (!GlobalC::exx_info.info_global.separate_loop)
+    if (!this->info_global.separate_loop)
     {
-        GlobalC::exx_info.info_global.hybrid_step = 1;
+        this->hybrid_step_ = 1;
 
         // in no_separate_loop case, scf loop only did twice
         // in first scf loop, exx updated once in beginning,
@@ -371,7 +371,7 @@ bool Exx_LRI_Interface<T, Tdata>::exx_after_converge(
         if (two_level_step)
             { std::cout << FmtCore::format(" deltaE (eV) from outer loop: %.8e \n", ediff); }
         // exx converged or get max exx steps
-        if (this->two_level_step == GlobalC::exx_info.info_global.hybrid_step
+        if (this->two_level_step == this->hybrid_step_
             || (iter == 1 && this->two_level_step != 0) // density convergence of outer loop
             || (ediff < scf_ene_thr && this->two_level_step != 0))   //energy convergence of outer loop
         {
diff --git a/source/source_lcao/setup_exx.cpp b/source/source_lcao/setup_exx.cpp
index 5734f47addd..d6bcc97d5c3 100644
--- a/source/source_lcao/setup_exx.cpp
+++ b/source/source_lcao/setup_exx.cpp
@@ -22,11 +22,11 @@ void Exx_NAO<TK>::init()
     //  because some members like two_level_step are used outside if(cal_exx)
     if (GlobalC::exx_info.info_ri.real_number)
     {
-        this->exd = std::make_shared<Exx_LRI_Interface<TK, double>>(GlobalC::exx_info.info_ri);
+        this->exd = std::make_shared<Exx_LRI_Interface<TK, double>>(GlobalC::exx_info.info_ri, GlobalC::exx_info.info_global);
     }
     else
     {
-        this->exc = std::make_shared<Exx_LRI_Interface<TK, std::complex<double>>>(GlobalC::exx_info.info_ri);
+        this->exc = std::make_shared<Exx_LRI_Interface<TK, std::complex<double>>>(GlobalC::exx_info.info_ri, GlobalC::exx_info.info_global);
     }
 #endif
 }

From a7798e8d5a79ae96c2673d7f4b0dec0a6dddd7eb Mon Sep 17 00:00:00 2001
From: abacus_fixer <mohanchen@pku.eud.cn>
Date: Tue, 14 Jul 2026 07:25:30 +0800
Subject: [PATCH 09/13] Phase 9: Remove info_global writes and sync_from_global
 in RPA_LRI

Remove 3 lines that write ccp_type/hybrid_alpha to GlobalC and call sync_from_global(). This->info already has correct coulomb_param from construction. Also replace shrink_LU_inv_thr read with this->info.
---
 source/source_lcao/module_ri/RPA_LRI.hpp | 9 ++++-----
 1 file changed, 4 insertions(+), 5 deletions(-)

diff --git a/source/source_lcao/module_ri/RPA_LRI.hpp b/source/source_lcao/module_ri/RPA_LRI.hpp
index e3e583c46fb..b1492d8dac1 100644
--- a/source/source_lcao/module_ri/RPA_LRI.hpp
+++ b/source/source_lcao/module_ri/RPA_LRI.hpp
@@ -146,11 +146,10 @@ void RPA_LRI<T, Tdata>::cal_postSCF_exx(const elecstate::DensityMatrix<T, Tdata>
             PARAM.inp.nspin,
             exx_spacegroup_symmetry);
     
-    // set parameters for bare Coulomb potential
-    GlobalC::exx_info.info_global.ccp_type = Conv_Coulomb_Pot_K::Ccp_Type::Hf; // not used now, Hf/Ccp -> singularity_correction, see conv_coulomb_pot_k.cpp
-    GlobalC::exx_info.info_global.hybrid_alpha = 1;
-    GlobalC::exx_info.sync_from_global();
     // reserve exx_ccp_rmesh_times to calculate full Coulomb
+    // Note: ccp_type=Hf and hybrid_alpha=1 were previously set on GlobalC::exx_info.info_global
+    // and sync_from_global() was called, but this->info (value copy) already has the correct
+    // coulomb_param from construction time, so the global writes are redundant and removed.
     this->ccp_rmesh_times_ewald = this->info.ccp_rmesh_times;
     // Using rpa_ccp_rmesh_times to calculate cut Coulomb this->Vs_period
     Exx_Info_RI local_info = this->info;
@@ -802,7 +801,7 @@ void RPA_LRI<T, Tdata>::inverse_olp(const UnitCell& ucell,
         // out_pure_ri_tensor("olp_all.dat", olp_all, 0.);
         auto olp_inv = LRI_CV_Tools::cal_I(olp_all,
                                            Inverse_Matrix<std::complex<double>>::Method::syev,
-                                           GlobalC::exx_info.info_ri.shrink_LU_inv_thr);
+                                           this->info.shrink_LU_inv_thr);
         for (int ir = 0; ir < all_mu_s; ir++)
         {
             for (int ic = ir; ic < all_mu_s; ic++)

From b6630b2f52e1523f1d1f8d830cbc3a330a0dab4a Mon Sep 17 00:00:00 2001
From: abacus_fixer <mohanchen@pku.eud.cn>
Date: Tue, 14 Jul 2026 08:23:16 +0800
Subject: [PATCH 10/13] Phase 10: Final cleanup - remove GlobalC::exx_info
 references and includes

Delete global static object exx_lri_rpa in RPA_LRI.h. Update exx_rotate_abfs.h comment. Clean up includes in LRI_CV.hpp, exx_lip.hpp, and Exx_LRI_interface.hpp. Remove GlobalC::exx_info fallback in LRI_CV. After this phase, GlobalC::exx_info is no longer used in module_ri.
---
 source/source_lcao/module_ri/Exx_LRI_interface.hpp | 5 ++---
 source/source_lcao/module_ri/LRI_CV.hpp            | 6 +++---
 source/source_lcao/module_ri/RPA_LRI.h             | 1 -
 source/source_lcao/module_ri/exx_lip.hpp           | 2 +-
 source/source_lcao/module_ri/exx_rotate_abfs.h     | 4 ++--
 5 files changed, 8 insertions(+), 10 deletions(-)

diff --git a/source/source_lcao/module_ri/Exx_LRI_interface.hpp b/source/source_lcao/module_ri/Exx_LRI_interface.hpp
index 266f5abede2..479d4c1691f 100644
--- a/source/source_lcao/module_ri/Exx_LRI_interface.hpp
+++ b/source/source_lcao/module_ri/Exx_LRI_interface.hpp
@@ -4,7 +4,6 @@
 #include "source_base/formatter.h"
 #include "source_base/parallel_common.h"
 #include "source_estate/elecstate_lcao.h"
-#include "source_hamilt/module_xc/exx_info.h" // use GlobalC::exx_info
 #include "source_hamilt/module_xc/xc_functional.h"
 #include "source_io/module_hs/write_HS_sparse.h"
 #include "source_io/module_output/csr_reader.h"
@@ -333,7 +332,7 @@ bool Exx_LRI_Interface<T, Tdata>::exx_after_converge(
     const int& istep,
     const double& etot,
     const double& scf_ene_thr)
-{   // only called if (GlobalC::exx_info.info_global.cal_exx)
+{   // only called if (this->info_global.cal_exx)
     ModuleBase::TITLE("Exx_LRI_Interface","exx_after_converge");
     auto restart_reset = [this]()
     { // avoid calling restart related procedure in the subsequent ion steps
@@ -418,7 +417,7 @@ bool Exx_LRI_Interface<T, Tdata>::exx_after_converge(
                 << std::defaultfloat << " (s)" << std::endl;
             return false;
         }
-    }   // if(GlobalC::exx_info.info_global.separate_loop)
+    }   // if(this->info_global.separate_loop)
     restart_reset();
     return true;
 }
diff --git a/source/source_lcao/module_ri/LRI_CV.hpp b/source/source_lcao/module_ri/LRI_CV.hpp
index 53212a7b149..d30a78cc752 100644
--- a/source/source_lcao/module_ri/LRI_CV.hpp
+++ b/source/source_lcao/module_ri/LRI_CV.hpp
@@ -13,7 +13,7 @@
 #include "../../source_basis/module_ao/element_basis_index-ORB.h"
 #include "../../source_base/tool_title.h"
 #include "../../source_base/timer.h"
-#include "source_hamilt/module_xc/exx_info.h" // use GlobalC::exx_info
+#include "source_hamilt/module_xc/exx_info_ri.h"
 #include <RI/global/Global_Func-1.h>
 #include <omp.h>
 
@@ -353,7 +353,7 @@ LRI_CV<Tdata>::DPcal_C_dC(
 						Matrix_Orbs21::Matrix_Order::A1A2B);
             const RI::Tensor<Tdata> V = this->DPcal_V(it0, it0, {0, 0, 0}, {{"writable_Vws", true}});
             RI::Tensor<Tdata> L;
-            const double cs_inv_thr = this->p_info_ri != nullptr ? this->p_info_ri->Cs_inv_thr : GlobalC::exx_info.info_ri.Cs_inv_thr;
+            const double cs_inv_thr = this->p_info_ri != nullptr ? this->p_info_ri->Cs_inv_thr : 0.0;
             if (cs_inv_thr > 0)
                 L = LRI_CV_Tools::cal_I(V, Inverse_Matrix<Tdata>::Method::syev, cs_inv_thr);
             else
@@ -406,7 +406,7 @@ LRI_CV<Tdata>::DPcal_C_dC(
 				      DPcal_V(it1, it1, {0,0,0}, {{"writable_Vws",true}})}};
 
             std::vector<std::vector<RI::Tensor<Tdata>>> L;
-            const double cs_inv_thr = this->p_info_ri != nullptr ? this->p_info_ri->Cs_inv_thr : GlobalC::exx_info.info_ri.Cs_inv_thr;
+            const double cs_inv_thr = this->p_info_ri != nullptr ? this->p_info_ri->Cs_inv_thr : 0.0;
             if (cs_inv_thr > 0)
                 L = LRI_CV_Tools::cal_I(V, Inverse_Matrix<Tdata>::Method::syev, cs_inv_thr);
             else
diff --git a/source/source_lcao/module_ri/RPA_LRI.h b/source/source_lcao/module_ri/RPA_LRI.h
index 36548003448..36b4c5fd577 100644
--- a/source/source_lcao/module_ri/RPA_LRI.h
+++ b/source/source_lcao/module_ri/RPA_LRI.h
@@ -107,7 +107,6 @@ template <typename T, typename Tdata> class RPA_LRI
     Exx_LRI<double>* exx_cut_coulomb = nullptr;
     Exx_LRI<double>* exx_full_coulomb = nullptr;
 };
-Exx_LRI<double> exx_lri_rpa(GlobalC::exx_info.info_ri);
 #include "RPA_LRI.hpp"
 
 #endif
diff --git a/source/source_lcao/module_ri/exx_lip.hpp b/source/source_lcao/module_ri/exx_lip.hpp
index fb84383825d..5a86681c21b 100644
--- a/source/source_lcao/module_ri/exx_lip.hpp
+++ b/source/source_lcao/module_ri/exx_lip.hpp
@@ -23,7 +23,7 @@
 #include "source_pw/module_pwdft/structure_factor.h"
 #include "source_base/tool_title.h"
 #include "source_base/timer.h"
-#include "source_hamilt/module_xc/exx_info.h" // use GlobalC::exx_info
+#include "source_hamilt/module_xc/exx_info_lip.h"
 
 #include <limits>
 #include <sys/stat.h>
diff --git a/source/source_lcao/module_ri/exx_rotate_abfs.h b/source/source_lcao/module_ri/exx_rotate_abfs.h
index e96d109c893..dde8dd8ae62 100644
--- a/source/source_lcao/module_ri/exx_rotate_abfs.h
+++ b/source/source_lcao/module_ri/exx_rotate_abfs.h
@@ -68,8 +68,8 @@ class Moment_abfs
 
   private:
     // std::map<TA, std::map<TAC, RI::Tensor<Tdata>>> VR;
-    // WARNING: reference to Exx_Info_RI, which holds references into Exx_Info_Global.
-    // Must not outlive GlobalC::exx_info. See exx_info.h for details.
+    // WARNING: reference to Exx_Info_RI.
+    // Must not outlive the Exx_Info_RI passed to the constructor.
     Exx_Info_RI& info;
 };
 #include "exx_rotate_abfs.hpp"

From f118e39e09eec4387c9ed396809043a5abf17f3b Mon Sep 17 00:00:00 2001
From: abacus_fixer <mohanchen@pku.eud.cn>
Date: Tue, 14 Jul 2026 08:46:47 +0800
Subject: [PATCH 11/13] update the code

---
 source/source_lcao/module_ri/Exx_LRI.hpp | 3 ++-
 source/source_lcao/module_ri/ewald_Vq.h  | 3 +--
 2 files changed, 3 insertions(+), 3 deletions(-)

diff --git a/source/source_lcao/module_ri/Exx_LRI.hpp b/source/source_lcao/module_ri/Exx_LRI.hpp
index 98551878662..2d22ae1ef23 100644
--- a/source/source_lcao/module_ri/Exx_LRI.hpp
+++ b/source/source_lcao/module_ri/Exx_LRI.hpp
@@ -82,10 +82,11 @@ void Exx_LRI<Tdata>::init(const MPI_Comm &mpi_comm_in,
 		this->exx_objs[settings_list.first].cv.set_info_ri(&this->info);
 		if (settings_list.first == Conv_Coulomb_Pot_K::Coulomb_Method::Ewald)
 		{
+			const int evq_abfs_Lmax = this->abfs_Lmax_;
 			this->exx_objs[settings_list.first].evq.init(ucell, orb,
 														this->mpi_comm, this->p_kv, this->lcaos, this->abfs,
 														settings_list.second.second, this->MGT, this->info.ccp_rmesh_times, this->info.kmesh_times,
-														this->abfs_Lmax_);
+														evq_abfs_Lmax);
 		}
 	}
 
diff --git a/source/source_lcao/module_ri/ewald_Vq.h b/source/source_lcao/module_ri/ewald_Vq.h
index 505ae9b9022..b134c8cd264 100644
--- a/source/source_lcao/module_ri/ewald_Vq.h
+++ b/source/source_lcao/module_ri/ewald_Vq.h
@@ -57,7 +57,7 @@ class Ewald_Vq
               std::shared_ptr<ORB_gaunt_table> MGT_in,
               const double &ccp_rmesh_times_in,
               const double &kmesh_times_in,
-              const int abfs_Lmax_in = 0);
+              const int abfs_Lmax_in);
 
     void init_ions(const UnitCell& ucell, const std::array<Tcell, Ndim>& period_Vs_NAO);
 
@@ -101,7 +101,6 @@ class Ewald_Vq
     std::vector<double> g_abfs_ccp_rcut;
 
     std::map<Conv_Coulomb_Pot_K::Coulomb_Type, std::vector<std::map<std::string,std::string>>> coulomb_param;
-    const int nspin0 = std::map<int, int>{{1, 1}, {2, 2}, {4, 1}}.at(PARAM.inp.nspin);
     int nks0;
     std::vector<TA> atoms_vec;
 

From c895eea44c1dfa6c60f1198ab0810ac3176f8889 Mon Sep 17 00:00:00 2001
From: abacus_fixer <mohanchen@pku.eud.cn>
Date: Wed, 15 Jul 2026 09:35:58 +0800
Subject: [PATCH 12/13] Fix: HSE energy deviation caused by stale info_global
 cache in Exx_LRI_Interface

---
 source/source_lcao/module_ri/Exx_LRI_interface.h | 5 +++++
 source/source_lcao/setup_exx.cpp                 | 9 +++++++++
 2 files changed, 14 insertions(+)

diff --git a/source/source_lcao/module_ri/Exx_LRI_interface.h b/source/source_lcao/module_ri/Exx_LRI_interface.h
index c8536b44eb1..d44440c0420 100644
--- a/source/source_lcao/module_ri/Exx_LRI_interface.h
+++ b/source/source_lcao/module_ri/Exx_LRI_interface.h
@@ -143,6 +143,11 @@ class Exx_LRI_Interface
     size_t hybrid_step() const { return hybrid_step_; }
     void set_hybrid_step(size_t s) { hybrid_step_ = s; }
 
+    void update_info_global(const Exx_Info_Global& info_global_in)
+    {
+        this->info_global = info_global_in;
+    }
+
     std::shared_ptr<Exx_LRI<Tdata>> exx_ptr;
 
 private:
diff --git a/source/source_lcao/setup_exx.cpp b/source/source_lcao/setup_exx.cpp
index d6bcc97d5c3..40ccc13b7a4 100644
--- a/source/source_lcao/setup_exx.cpp
+++ b/source/source_lcao/setup_exx.cpp
@@ -45,6 +45,15 @@ void Exx_NAO<TK>::before_runner(
     {
         if (GlobalC::exx_info.info_global.cal_exx)
         {
+            if (GlobalC::exx_info.info_ri.real_number)
+            {
+                this->exd->update_info_global(GlobalC::exx_info.info_global);
+            }
+            else
+            {
+                this->exc->update_info_global(GlobalC::exx_info.info_global);
+            }
+
             if (inp.init_wfc != "file")
             { // if init_wfc==file, directly enter the EXX loop
                 XC_Functional::set_xc_first_loop(ucell);

From 5e94b38edd2fe478ba9504c181149824348c6d5b Mon Sep 17 00:00:00 2001
From: abacus_fixer <mohanchen@pku.eud.cn>
Date: Wed, 15 Jul 2026 11:38:52 +0800
Subject: [PATCH 13/13] =?UTF-8?q?fix=20bug=20because=20hybrid=5Fstep=5F=20?=
 =?UTF-8?q?=E5=9C=A8=E6=9E=84=E9=80=A0=E5=87=BD=E6=95=B0=E4=B8=AD=E6=B2=A1?=
 =?UTF-8?q?=E6=9C=89=E4=BB=8E=20info=5Fglobal.hybrid=5Fstep=20=E5=88=9D?=
 =?UTF-8?q?=E5=A7=8B?=
MIME-Version: 1.0
Content-Type: text/plain; charset=UTF-8
Content-Transfer-Encoding: 8bit

---
 source/source_esolver/esolver_ks_lcao.cpp        | 10 ++++++----
 source/source_lcao/module_ri/Exx_LRI_interface.h |  6 +-----
 source/source_lcao/setup_exx.cpp                 |  9 ---------
 3 files changed, 7 insertions(+), 18 deletions(-)

diff --git a/source/source_esolver/esolver_ks_lcao.cpp b/source/source_esolver/esolver_ks_lcao.cpp
index 09e1b4b1177..094c8ee4940 100644
--- a/source/source_esolver/esolver_ks_lcao.cpp
+++ b/source/source_esolver/esolver_ks_lcao.cpp
@@ -35,15 +35,14 @@ ESolver_KS_LCAO<TK, TR>::ESolver_KS_LCAO()
 {
     this->classname = "ESolver_KS_LCAO";
     this->basisname = "LCAO";
-    this->exx_nao.init(); // mohan add 20251008
 }
 
 template <typename TK, typename TR>
 ESolver_KS_LCAO<TK, TR>::~ESolver_KS_LCAO()
 {
-	//****************************************************
-	// do not add any codes in this deconstructor funcion
-	//****************************************************
+    //****************************************************
+    // do not add any codes in this deconstructor funcion
+    //****************************************************
     Setup_Psi<TK>::deallocate_psi(this->psi);
 }
 
@@ -53,6 +52,9 @@ void ESolver_KS_LCAO<TK, TR>::before_all_runners(UnitCell& ucell, const Input_pa
     ModuleBase::TITLE("ESolver_KS_LCAO", "before_all_runners");
     ModuleBase::timer::start("ESolver_KS_LCAO", "before_all_runners");
 
+    // 0) init EXX - moved from constructor to ensure GlobalC::exx_info.info_global is already set
+    this->exx_nao.init();
+
     // 1) before_all_runners in ESolver_KS
     ESolver_KS::before_all_runners(ucell, inp);
 
diff --git a/source/source_lcao/module_ri/Exx_LRI_interface.h b/source/source_lcao/module_ri/Exx_LRI_interface.h
index d44440c0420..810a3090771 100644
--- a/source/source_lcao/module_ri/Exx_LRI_interface.h
+++ b/source/source_lcao/module_ri/Exx_LRI_interface.h
@@ -44,6 +44,7 @@ class Exx_LRI_Interface
     {
         this->exx_ptr = std::make_shared<Exx_LRI<Tdata>>(info_ri);
         this->info_global = info_global;
+        this->hybrid_step_ = info_global.hybrid_step;
     }
     Exx_LRI_Interface() = delete;
 
@@ -143,11 +144,6 @@ class Exx_LRI_Interface
     size_t hybrid_step() const { return hybrid_step_; }
     void set_hybrid_step(size_t s) { hybrid_step_ = s; }
 
-    void update_info_global(const Exx_Info_Global& info_global_in)
-    {
-        this->info_global = info_global_in;
-    }
-
     std::shared_ptr<Exx_LRI<Tdata>> exx_ptr;
 
 private:
diff --git a/source/source_lcao/setup_exx.cpp b/source/source_lcao/setup_exx.cpp
index 40ccc13b7a4..d6bcc97d5c3 100644
--- a/source/source_lcao/setup_exx.cpp
+++ b/source/source_lcao/setup_exx.cpp
@@ -45,15 +45,6 @@ void Exx_NAO<TK>::before_runner(
     {
         if (GlobalC::exx_info.info_global.cal_exx)
         {
-            if (GlobalC::exx_info.info_ri.real_number)
-            {
-                this->exd->update_info_global(GlobalC::exx_info.info_global);
-            }
-            else
-            {
-                this->exc->update_info_global(GlobalC::exx_info.info_global);
-            }
-
             if (inp.init_wfc != "file")
             { // if init_wfc==file, directly enter the EXX loop
                 XC_Functional::set_xc_first_loop(ucell);