Remove GlobalC::exx_info in module_ri (#7631)

* replace C++17 code with C++11 code

* 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.

* 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.

* 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.

* 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.

* 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.

* 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.

* 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.

* 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.

* 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.

* update the code

* Fix: HSE energy deviation caused by stale info_global cache in Exx_LRI_Interface

* fix bug because hybrid_step_ 在构造函数中没有从 info_global.hybrid_step 初始

* fix bug: abfs_Lmax degrades to 0 in the RPA + symmetry path. it is not a expected behavior

---------

Co-authored-by: abacus_fixer <mohanchen@pku.eud.cn>

Author: mohanchen

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);
 

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];

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;

source/source_lcao/module_ri/Exx_LRI.hpp

@@ -65,7 +65,9 @@ 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);
+	}
 
 	this->exx_objs.clear();
 	this->coulomb_settings = RI_Util::update_coulomb_settings(this->info.coulomb_param, ucell, this->p_kv);
@@ -77,11 +79,14 @@ 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)
 		{
+			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);
+														settings_list.second.second, this->MGT, this->info.ccp_rmesh_times, this->info.kmesh_times,
+														evq_abfs_Lmax);
 		}
 	}
 
@@ -125,8 +130,7 @@ 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);
 	}
 
 	this->exx_objs.clear();
@@ -152,6 +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");
 }

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 +40,11 @@ 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;
+        this->hybrid_step_ = info_global.hybrid_step;
     }
     Exx_LRI_Interface() = delete;
 
@@ -138,12 +141,18 @@ 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;
 
+    Exx_Info_Global info_global;
+    size_t hybrid_step_ = 1;
+
     bool exx_spacegroup_symmetry = false;
     ModuleSymmetry::Symmetry_rotation symrot_;
 

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"
@@ -136,7 +135,7 @@ 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 +152,15 @@ 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 +178,13 @@ 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)
@@ -207,7 +206,7 @@ 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()); }
@@ -241,10 +240,10 @@ 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 +266,7 @@ 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 +295,13 @@ 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();
         }
@@ -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
@@ -342,9 +341,9 @@ 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 +370,7 @@ 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
         {
@@ -403,7 +402,7 @@ 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
@@ -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;
 }

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;

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>
 
@@ -353,8 +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 : 0.0;
+            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 : 0.0;
+            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);
 

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_;
@@ -109,7 +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