clean exx_info_

Author: abacus_fixer

source/source_esolver/esolver_double_xc.cpp

@@ -152,7 +152,7 @@ void ESolver_DoubleXC<TK, TR>::before_scf(UnitCell& ucell, const int istep)
                                                              this->deepks,
                                                              istep,
                                                              this->exx_nao,
-                                                             *this->exx_info_);
+                                                             this->exx_info_);
     }
 
     XC_Functional::set_xc_type(PARAM.inp.deepks_out_base);
@@ -417,7 +417,7 @@ void ESolver_DoubleXC<TK, TR>::cal_force(BaseCell& basecell, ModuleBase::matrix&
                        this->deepks,
                        this->exx_nao,
                        &ucell.symm,
-                       *this->exx_info_);
+                       this->exx_info_);
 
     // restore to original xc
     XC_Functional::set_xc_type(ucell.atoms[0].ncpp.xc_func);

source/source_esolver/esolver_ks.cpp

@@ -47,7 +47,7 @@ void ESolver_KS::before_all_runners(BaseCell& basecell, const Input_para& inp)
     ESolver_FP::before_all_runners(ucell, inp);
 
     //! 2) initialize Exx_Info from input parameters
-    init_exx_info(exx_info_obj_, inp);
+    init_exx_info(exx_info_, inp);
 
     //! 3) setup some parameters
     classname = "ESolver_KS";

source/source_esolver/esolver_ks.h

@@ -76,10 +76,7 @@ class ESolver_KS : public ESolver_FP
     bool scf_nmax_flag = false;     // whether scf has reached nmax, mohan add 20250921
 
     /// EXX info owned by ESolver, initialized from input parameters.
-    Exx_Info exx_info_obj_;
-
-    /// Pointer to the owned Exx_Info object, for uniform access pattern.
-    Exx_Info* exx_info_ = &exx_info_obj_;
+    Exx_Info exx_info_;
 };
 } // namespace ModuleESolver
 #endif

source/source_esolver/esolver_ks_lcao.cpp

@@ -55,8 +55,8 @@ void ESolver_KS_LCAO<TK, TR>::before_all_runners(BaseCell& basecell, const Input
     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 exx_info_->info_global is already set
-    this->exx_nao.init(ucell, *this->exx_info_);
+    // 0) init EXX - moved from constructor to ensure exx_info_.info_global is already set
+    this->exx_nao.init(ucell, this->exx_info_);
 
     // 1) before_all_runners in ESolver_KS
     ESolver_KS::before_all_runners(ucell, inp);
@@ -78,7 +78,7 @@ void ESolver_KS_LCAO<TK, TR>::before_all_runners(BaseCell& basecell, const Input
     {
 #ifdef __EXX
         Exx_Opt_Orb exx_opt_orb;
-        exx_opt_orb.generate_matrix(exx_info_->info_opt_abfs, this->kv, ucell, this->orb_);
+        exx_opt_orb.generate_matrix(exx_info_.info_opt_abfs, this->kv, ucell, this->orb_);
 #else
         ModuleBase::WARNING_QUIT("ESolver_KS_LCAO::before_all_runners", "calculation=gen_opt_abfs must compile __EXX");
 #endif
@@ -90,7 +90,7 @@ void ESolver_KS_LCAO<TK, TR>::before_all_runners(BaseCell& basecell, const Input
 
     LCAO_domain::set_pot<TK>(ucell, this->kv, this->sf, *this->pw_rho, *this->pw_rhod,
       this->pelec, this->orb_, this->pv, this->locpp, this->dftu,
-      this->solvent, this->exx_nao, this->deepks, inp, *this->exx_info_);
+      this->solvent, this->exx_nao, this->deepks, inp, this->exx_info_);
 
     //! if kpar is not divisible by nks, print a warning
     ModuleIO::print_kpar(this->kv.get_nks(), PARAM.globalv.kpar_lcao);
@@ -100,7 +100,7 @@ void ESolver_KS_LCAO<TK, TR>::before_all_runners(BaseCell& basecell, const Input
     {
         rdmft_solver.init(this->pv, ucell,
           this->gd, this->kv, *(this->pelec), this->orb_,
-          two_center_bundle_, inp.dft_functional, inp.rdmft_power_alpha, *this->exx_info_);
+          two_center_bundle_, inp.dft_functional, inp.rdmft_power_alpha, this->exx_info_);
     }
 
     ModuleBase::timer::end("ESolver_KS_LCAO", "before_all_runners");
@@ -153,7 +153,7 @@ void ESolver_KS_LCAO<TK, TR>::before_scf(UnitCell& ucell, const int istep)
     {
         this->p_hamilt = new hamilt::HamiltLCAO<TK, TR>(
             ucell, this->gd, &this->pv, this->pelec->pot, this->kv,
-            two_center_bundle_, orb_, this->dmat.dm, &this->dftu, this->deepks, istep, exx_nao, *this->exx_info_);
+            two_center_bundle_, orb_, this->dmat.dm, &this->dftu, this->deepks, istep, exx_nao, this->exx_info_);
     }
 
     // 9) for each ionic step, the overlap <phi|alpha> must be rebuilt
@@ -170,7 +170,7 @@ void ESolver_KS_LCAO<TK, TR>::before_scf(UnitCell& ucell, const int istep)
     init_deltaspin_lcao<TK>(ucell, PARAM.inp, &(this->pv), this->kv, this->p_hamilt, this->psi, this->dmat.dm, this->pelec);
 
     // 11) set xc type before the first cal of xc in pelec->init_scf, Peize Lin add 2016-12-03
-    this->exx_nao.before_scf(ucell, this->kv, orb_, this->p_chgmix, istep, PARAM.inp, *this->exx_info_);
+    this->exx_nao.before_scf(ucell, this->kv, orb_, this->p_chgmix, istep, PARAM.inp, this->exx_info_);
 
     // 12) initalize DM(R), which has the same size with Hamiltonian(R)
     auto* hamilt_lcao = dynamic_cast<hamilt::HamiltLCAO<TK, TR>*>(this->p_hamilt);
@@ -254,7 +254,7 @@ void ESolver_KS_LCAO<TK, TR>::cal_force(BaseCell& basecell, ModuleBase::matrix&
                        two_center_bundle_, orb_, force, this->scs,
                        this->locpp, this->sf, this->kv,
                        this->pw_rho, this->solvent, this->dftu, this->deepks,
-                       this->exx_nao, &ucell.symm, *this->exx_info_, PARAM.inp.td_stype,
+                       this->exx_nao, &ucell.symm, this->exx_info_, PARAM.inp.td_stype,
                        static_cast<hamilt::Hamilt<TK>*>(this->p_hamilt));
 
     // delete RA after cal_force
@@ -309,7 +309,7 @@ void ESolver_KS_LCAO<TK, TR>::after_all_runners(BaseCell& basecell)
 		    this->gd, this->psi, this->chr, hamilt_lcao,
 		    this->two_center_bundle_,
 		    this->orb_, this->pw_rho, this->pw_rhod,
-		    this->sf, this->locpp.vloc, this->exx_nao, *this->exx_info_, this->solvent);
+		    this->sf, this->locpp.vloc, this->exx_nao, this->exx_info_, this->solvent);
 
 
 #ifdef __MPI
@@ -358,11 +358,11 @@ void ESolver_KS_LCAO<TK, TR>::iter_init(UnitCell& ucell, const int istep, const
 	{
 		int exx_two_level_step = 0;
 #ifdef __EXX
-		if (exx_info_->info_global.cal_exx)
+		if (exx_info_.info_global.cal_exx)
 		{
 			// the following steps are only needed in the first outer exx loop
 			exx_two_level_step
-				= exx_info_->info_ri.real_number ? 
+				= exx_info_.info_ri.real_number ? 
                   this->exx_nao.exd->two_level_step : this->exx_nao.exc->two_level_step;
 		}
 #endif
@@ -373,7 +373,7 @@ void ESolver_KS_LCAO<TK, TR>::iter_init(UnitCell& ucell, const int istep, const
     // calculate exact-exchange
     if (PARAM.inp.calculation != "nscf")
     {
-        if (exx_info_->info_ri.real_number)
+        if (exx_info_.info_ri.real_number)
         {
             this->exx_nao.exd->exx_eachiterinit(istep, ucell, *this->dmat.dm, this->kv, iter);
         }
@@ -467,7 +467,7 @@ void ESolver_KS_LCAO<TK, TR>::hamilt2rho_single(UnitCell& ucell, int istep, int
 #ifdef __EXX
     if (PARAM.inp.calculation != "nscf")
     {
-        if (exx_info_->info_ri.real_number)
+        if (exx_info_.info_ri.real_number)
         {
             this->exx_nao.exd->exx_hamilt2rho(*this->pelec, this->pv, iter);
         }
@@ -537,7 +537,7 @@ void ESolver_KS_LCAO<TK, TR>::iter_finish(UnitCell& ucell, const int istep, int&
     ModuleIO::ctrl_iter_lcao<TK, TR>(ucell, PARAM.inp, this->kv, this->pelec, *this->dmat.dm,
       this->pv, this->gd, this->psi, this->chr, this->p_chgmix, 
       hamilt_lcao, this->orb_, this->deepks, 
-      this->exx_nao, *this->exx_info_, iter, istep, conv_esolver, this->scf_ene_thr);
+      this->exx_nao, this->exx_info_, iter, istep, conv_esolver, this->scf_ene_thr);
 }
 
 template <typename TK, typename TR>
@@ -567,7 +567,7 @@ void ESolver_KS_LCAO<TK, TR>::after_scf(UnitCell& ucell, const int istep, const
             this->gd, this->psi, hamilt_lcao, this->dftu, this->two_center_bundle_,
             this->orb_, this->pw_wfc, this->pw_rho, this->pw_big, this->sf,
             this->pw_rhod, this->locpp.vloc, this->solvent,
-            this->rdmft_solver, this->deepks, this->exx_nao, *this->exx_info_,
+            this->rdmft_solver, this->deepks, this->exx_nao, this->exx_info_,
             this->conv_esolver, this->scf_nmax_flag, istep);
 
     //! 3) Clean up RA, which is used to serach for adjacent atoms

source/source_esolver/esolver_ks_lcao_tddft.cpp

@@ -203,7 +203,7 @@ void ESolver_KS_LCAO_TDDFT<TR, Device>::runner(BaseCell& basecell, const int ist
         {
             this->CE.update_all_dis(ucell);
             this->CE.extrapolate_charge(&this->Pgrid, ucell, &this->chr, &this->sf, GlobalV::ofs_running, GlobalV::ofs_warning);
-            this->exx_nao.before_scf(ucell, this->kv, this->orb_, this->p_chgmix, totstep, PARAM.inp, *this->exx_info_);
+            this->exx_nao.before_scf(ucell, this->kv, this->orb_, this->p_chgmix, totstep, PARAM.inp, this->exx_info_);
             elecstate::init_scf(ucell,
                                 this->Pgrid,
                                 this->sf.strucFac,
@@ -378,7 +378,7 @@ void ESolver_KS_LCAO_TDDFT<TR, Device>::hamilt2rho_single(UnitCell& ucell, const
         Symmetry_rho::symmetrize_rho(PARAM.inp.nspin, this->chr, this->pw_rho, ucell.symm);
     }
 #ifdef __EXX
-    if (this->exx_info_->info_ri.real_number)
+    if (this->exx_info_.info_ri.real_number)
         this->exx_nao.exd->exx_hamilt2rho(*this->pelec, this->pv, iter);
     else
         this->exx_nao.exc->exx_hamilt2rho(*this->pelec, this->pv, iter);
@@ -581,7 +581,7 @@ void ESolver_KS_LCAO_TDDFT<TR, Device>::after_scf(UnitCell& ucell, const int ist
                                  this->RA,
                                  this->td_p,
                                  this->exx_nao,
-                                 *this->exx_info_);
+                                 this->exx_info_);
 
     ModuleBase::timer::end(this->classname, "after_scf");
 }

source/source_esolver/esolver_ks_lcaopw.cpp

@@ -88,10 +88,10 @@ namespace ModuleESolver
         if (inp.calculation == "scf" || inp.calculation == "relax"
             || inp.calculation == "cell-relax"
             || inp.calculation == "md") {
-            if (this->exx_info_->info_global.cal_exx)
+            if (this->exx_info_.info_global.cal_exx)
             {
                 XC_Functional::set_xc_first_loop(ucell);
-                this->exx_lip = std::unique_ptr<Exx_Lip<T>>(new Exx_Lip<T>(this->exx_info_->info_lip,
+                this->exx_lip = std::unique_ptr<Exx_Lip<T>>(new Exx_Lip<T>(this->exx_info_.info_lip,
                                                                            &this->kv,
                                                                            this->psi_local,
                                                                            this->stp.template get_psi_t<T, base_device::DEVICE_CPU>(),
@@ -109,7 +109,7 @@ namespace ModuleESolver
     {
         ESolver_KS_PW<T>::iter_init(ucell, istep, iter);
 #ifdef __EXX
-        if (this->exx_info_->info_global.cal_exx && !this->exx_info_->info_global.separate_loop && this->two_level_step) {
+        if (this->exx_info_.info_global.cal_exx && !this->exx_info_.info_global.separate_loop && this->two_level_step) {
             this->exx_lip->cal_exx();
 }
 #endif
@@ -138,12 +138,12 @@ namespace ModuleESolver
                                                PARAM.inp.basis_type,
                                                PARAM.inp.calculation);
         hsolver_lip_obj.solve(static_cast<hamilt::Hamilt<T>*>(this->p_hamilt), *this->stp.template get_psi_t<T, base_device::DEVICE_CPU>(), this->pelec,
-          *this->psi_local, skip_charge,ucell.tpiba,ucell.nat, *this->exx_info_);
+          *this->psi_local, skip_charge,ucell.tpiba,ucell.nat, this->exx_info_);
 
         // add exx
 #ifdef __EXX
-        bool cal_exx = this->exx_info_->info_global.cal_exx;
-        double hybrid_alpha = this->exx_info_->info_global.hybrid_alpha;
+        bool cal_exx = this->exx_info_.info_global.cal_exx;
+        double hybrid_alpha = this->exx_info_.info_global.hybrid_alpha;
         if (cal_exx)
         {
             this->pelec->set_exx(this->exx_lip->get_exx_energy(), cal_exx, hybrid_alpha); // Peize Lin add 2019-03-09
@@ -166,12 +166,12 @@ namespace ModuleESolver
         ESolver_KS_PW<T>::iter_finish(ucell, istep, iter, conv_esolver);
 
 #ifdef __EXX
-        if (this->exx_info_->info_global.cal_exx && conv_esolver)
+        if (this->exx_info_.info_global.cal_exx && conv_esolver)
         {
             // no separate_loop case
-            if (!this->exx_info_->info_global.separate_loop)
+            if (!this->exx_info_.info_global.separate_loop)
             {
-                this->exx_info_->info_global.hybrid_step = 1;
+                this->exx_info_.info_global.hybrid_step = 1;
 
                 // in no_separate_loop case, scf loop only did twice
                 // in first scf loop, exx updated once in beginning,
@@ -189,7 +189,7 @@ namespace ModuleESolver
             }
             // has separate_loop case
             // exx converged or get max exx steps
-            else if (this->two_level_step == this->exx_info_->info_global.hybrid_step
+            else if (this->two_level_step == this->exx_info_.info_global.hybrid_step
                      || (iter == 1 && this->two_level_step != 0))
             {
                 conv_esolver = true;
@@ -233,8 +233,8 @@ namespace ModuleESolver
         if (PARAM.inp.out_mat_xc)
         {
 #ifdef __EXX
-            bool cal_exx = this->exx_info_->info_global.cal_exx;
-            double hybrid_alpha = this->exx_info_->info_global.hybrid_alpha;
+            bool cal_exx = this->exx_info_.info_global.cal_exx;
+            double hybrid_alpha = this->exx_info_.info_global.hybrid_alpha;
 #else
             bool cal_exx = false;
             double hybrid_alpha = 0.0;

source/source_esolver/esolver_ks_pw.cpp

@@ -66,7 +66,7 @@ void ESolver_KS_PW<T, Device>::allocate_hamilt(const UnitCell& ucell)
                                                      &this->ppcell,
                                                      &this->dftu,
                                                      &ucell,
-                                                     this->exx_info_);
+                                                     &this->exx_info_);
 }
 
 template <typename T, typename Device>
@@ -127,7 +127,7 @@ void ESolver_KS_PW<T, Device>::before_all_runners(BaseCell& basecell, const Inpu
     }
 
     //! Initialize exx pw
-    this->exx_helper->init(ucell, inp, this->pelec->wg, *this->exx_info_);
+    this->exx_helper->init(ucell, inp, this->pelec->wg, this->exx_info_);
 }
 
 template <typename T, typename Device>
@@ -183,7 +183,7 @@ void ESolver_KS_PW<T, Device>::before_scf(UnitCell& ucell, const int istep)
     this->stp.init(this->p_hamilt);
 
     //! Setup EXX helper for Hamiltonian and psi
-    exx_helper->before_scf(this->p_hamilt, this->stp.template get_psi_t<T, Device>(), PARAM.inp, *this->exx_info_);
+    exx_helper->before_scf(this->p_hamilt, this->stp.template get_psi_t<T, Device>(), PARAM.inp, this->exx_info_);
 
     ModuleBase::timer::end("ESolver_KS_PW", "before_scf");
 }
@@ -269,8 +269,8 @@ template <typename T, typename Device>
 void ESolver_KS_PW<T, Device>::iter_finish(UnitCell& ucell, const int istep, int& iter, bool& conv_esolver)
 {
     // Related to EXX
-    bool cal_exx = exx_info_->info_global.cal_exx;
-    double hybrid_alpha = exx_info_->info_global.hybrid_alpha;
+    bool cal_exx = exx_info_.info_global.cal_exx;
+    double hybrid_alpha = exx_info_.info_global.hybrid_alpha;
     if (cal_exx && !exx_helper->get_op_first_iter())
     {
         this->pelec->set_exx(exx_helper->cal_exx_energy(this->stp.template get_psi_t<T, Device>()),
@@ -398,7 +398,7 @@ void ESolver_KS_PW<T, Device>::cal_stress(BaseCell& basecell, ModuleBase::matrix
                   &this->sf,
                   &this->kv,
                   this->pw_wfc,
-                  *this->exx_info_,
+                  this->exx_info_,
                   this->stp.template get_psi_d<T, Device>());
 
     // external stress

source/source_esolver/lcao_others.cpp

@@ -140,7 +140,7 @@ void ESolver_KS_LCAO<TK, TR>::others(BaseCell& basecell, const int istep)
                                                         this->deepks,
                                                         istep,
                                                         this->exx_nao,
-                                                        *this->exx_info_);
+                                                        this->exx_info_);
     }
 
     // for each ionic step, the overlap <phi|alpha> must be rebuilt