Refactor: removal of GlobalC::UOT (#4322)

* initial commit

* passing uot down to various operators

* eliminate get_const_instance

* remove UOT in output module

* remove UOT in force calculations

* finalize the removal of GlobalC::UOT

source/module_basis/module_ao/ORB_gen_tables.cpp

@@ -6,20 +6,10 @@
 #include "module_base/math_integral.h"
 #include "module_base/constants.h"
 
-namespace GlobalC
-{
-///here is a member of ORB_gen_tables class
-ORB_gen_tables UOT;
-}
 
 ORB_gen_tables::ORB_gen_tables() {}
 ORB_gen_tables::~ORB_gen_tables() {}
 
-const ORB_gen_tables& ORB_gen_tables::get_const_instance()
-{
-	return GlobalC::UOT;
-}
-
 /// call in hamilt_linear::init_before_ions.
 void ORB_gen_tables::gen_tables(
 	std::ofstream &ofs_in,

source/module_basis/module_ao/ORB_gen_tables.h

@@ -25,9 +25,6 @@ class ORB_gen_tables
 	ORB_gen_tables();
 	~ORB_gen_tables();
 
-	// static function to get global instance
-	static const ORB_gen_tables& get_const_instance();
-
 	void gen_tables(
 		std::ofstream &ofs_in, // mohan add 2021-05-07
 		LCAO_Orbitals &orb,
@@ -122,11 +119,4 @@ class ORB_gen_tables
 
 };
 
-/// PLEASE try to get rid of GlobalC::UOT, which is a global variable
-/// mohan add 2021-03-30
-namespace GlobalC
-{
-extern ORB_gen_tables UOT;
-}
-
 #endif

source/module_esolver/esolver_ks_lcao.cpp

@@ -20,6 +20,7 @@
 #include "module_hamilt_lcao/module_dftu/dftu.h"
 #include "module_hamilt_pw/hamilt_pwdft/global.h"
 #include "module_io/print_info.h"
+#include <memory>
 #ifdef __EXX
 #include "module_ri/RPA_LRI.h"
 #endif
@@ -81,8 +82,9 @@ template <typename TK, typename TR>
 ESolver_KS_LCAO<TK, TR>::~ESolver_KS_LCAO()
 {
 #ifndef USE_NEW_TWO_CENTER
-	this->orb_con.clear_after_ions(GlobalC::UOT, GlobalC::ORB, GlobalV::deepks_setorb, GlobalC::ucell.infoNL.nproj);
+	this->orb_con.clear_after_ions(*uot_, GlobalC::ORB, GlobalV::deepks_setorb, GlobalC::ucell.infoNL.nproj);
 #endif
+    delete uot_;
 }
 
 
@@ -386,6 +388,7 @@ void ESolver_KS_LCAO<TK, TR>::cal_force(ModuleBase::matrix& force)
             this->gen_h, // mohan add 2024-04-02
             this->GG, // mohan add 2024-04-01
             this->GK, // mohan add 2024-04-01
+            uot_,
 			force,
 			this->scs,
 			this->sf,
@@ -564,6 +567,14 @@ void ESolver_KS_LCAO<TK, TR>::init_basis_lcao(
     // * reading the localized orbitals/projectors
     // * construct the interpolation tables.
 
+
+    // NOTE: This following raw pointer serves as a temporary step in
+    // LCAO refactoring. Eventually, it will be replaced by a shared_ptr,
+    // which is the only owner of the ORB_gen_tables object. All other
+    // usages will take a weak_ptr.
+    uot_ = new ORB_gen_tables;
+    auto& two_center_bundle = uot_->two_center_bundle;
+
     two_center_bundle.reset(new TwoCenterBundle);
     two_center_bundle->build_orb(ucell.ntype, ucell.orbital_fn);
     two_center_bundle->build_alpha(GlobalV::deepks_setorb, &ucell.descriptor_file);
@@ -586,7 +597,7 @@ void ESolver_KS_LCAO<TK, TR>::init_basis_lcao(
 
 #ifndef USE_NEW_TWO_CENTER
     this->orb_con.set_orb_tables(GlobalV::ofs_running,
-                                 GlobalC::UOT,
+                                 *uot_,
                                  GlobalC::ORB,
                                  ucell.lat0,
                                  GlobalV::deepks_setorb,
@@ -596,12 +607,6 @@ void ESolver_KS_LCAO<TK, TR>::init_basis_lcao(
                                  ucell.infoNL.Beta);
 #else
     two_center_bundle->tabulate();
-
-    // transfer the ownership to UOT
-    // this is a temporary solution during refactoring
-    // the final version will get rid of UOT
-    // and transfer individual ownership of TwoCenterIntegrator to corresponding operator
-    GlobalC::UOT.two_center_bundle = std::move(two_center_bundle);
 #endif
 
     if (this->orb_con.setup_2d)
@@ -1442,6 +1447,7 @@ ModuleIO::Output_Mat_Sparse<TK> ESolver_KS_LCAO<TK, TR>::create_Output_Mat_Spars
 			this->orb_con.ParaV,
             this->gen_h, // mohan add 2024-04-06
             this->GK, // mohan add 2024-04-01
+            uot_,
 			this->LM,
             GlobalC::GridD, // mohan add 2024-04-06
 			this->kv,

source/module_esolver/esolver_ks_lcao.h

@@ -88,7 +88,15 @@ namespace ModuleESolver
 
         Grid_Technique GridT;
 
-        std::unique_ptr<TwoCenterBundle> two_center_bundle;
+        // The following variable is introduced in the stage-1 of LCAO
+        // refactoring. It is supposed to replace the previous GlobalC::UOT.
+        //
+        // This is the only place supposed to have the ownership; all other
+        // places should be considered as "borrowing" the object. Unfortunately,
+        // imposing shared_ptr/weak_ptr is only possible once GlobalC::UOT is
+        // completely removed from the code; we have to rely on raw pointers
+        // during the transition period.
+        ORB_gen_tables* uot_;
 
         // Temporarily store the stress to unify the interface with PW,
         // because it's hard to seperate force and stress calculation in LCAO.

source/module_esolver/esolver_ks_lcao_elec.cpp

@@ -150,6 +150,7 @@ void ESolver_KS_LCAO<TK, TR>::beforesolver(const int istep)
             &(this->LOC),
             this->pelec->pot,
             this->kv,
+            uot_,
 #ifdef __EXX
             DM,
             GlobalC::exx_info.info_ri.real_number ? &this->exd->two_level_step : &this->exc->two_level_step);
@@ -167,11 +168,11 @@ void ESolver_KS_LCAO<TK, TR>::beforesolver(const int istep)
     {
         const Parallel_Orbitals* pv = this->LM.ParaV;
         // build and save <psi(0)|alpha(R)> at beginning
-        GlobalC::ld.build_psialpha(GlobalV::CAL_FORCE, GlobalC::ucell, GlobalC::ORB, GlobalC::GridD, GlobalC::UOT);
+        GlobalC::ld.build_psialpha(GlobalV::CAL_FORCE, GlobalC::ucell, GlobalC::ORB, GlobalC::GridD, *uot_);
 
         if (GlobalV::deepks_out_unittest)
         {
-            GlobalC::ld.check_psialpha(GlobalV::CAL_FORCE, GlobalC::ucell, GlobalC::ORB, GlobalC::GridD, GlobalC::UOT);
+            GlobalC::ld.check_psialpha(GlobalV::CAL_FORCE, GlobalC::ucell, GlobalC::ORB, GlobalC::GridD, *uot_);
         }
     }
 #endif
@@ -486,7 +487,7 @@ void ESolver_KS_LCAO<std::complex<double>, double>::get_S(void)
 
     if (this->p_hamilt == nullptr)
     {
-        this->p_hamilt = new hamilt::HamiltLCAO<std::complex<double>, double>(&this->LM, this->kv);
+        this->p_hamilt = new hamilt::HamiltLCAO<std::complex<double>, double>(&this->LM, this->kv, uot_);
         dynamic_cast<hamilt::OperatorLCAO<std::complex<double>, double>*>(this->p_hamilt->ops)->contributeHR();
     }
 
@@ -517,7 +518,7 @@ void ESolver_KS_LCAO<std::complex<double>, std::complex<double>>::get_S(void)
     this->LM.ParaV = &this->orb_con.ParaV;
     if (this->p_hamilt == nullptr)
     {
-        this->p_hamilt = new hamilt::HamiltLCAO<std::complex<double>, std::complex<double>>(&this->LM, this->kv);
+        this->p_hamilt = new hamilt::HamiltLCAO<std::complex<double>, std::complex<double>>(&this->LM, this->kv, uot_);
         dynamic_cast<hamilt::OperatorLCAO<std::complex<double>, std::complex<double>>*>(this->p_hamilt->ops)
             ->contributeHR();
     }

source/module_esolver/esolver_ks_lcao_tddft.cpp

@@ -437,6 +437,7 @@ void ESolver_KS_LCAO_TDDFT::after_scf(const int istep)
                                 this->psi,
                                 pelec,
                                 kv,
+                                uot_,
                                 tmp_DM->get_paraV_pointer(),
                                 this->RA,
                                 this->LM,     // mohan add 2024-04-02

source/module_hamilt_lcao/hamilt_lcaodft/FORCE.h

@@ -61,6 +61,7 @@ class Force_LCAO
 #endif
         LCAO_gen_fixedH& gen_h, // mohan add 2024-04-02
         typename TGint<T>::type& gint,
+        const ORB_gen_tables* uot,
         const Parallel_Orbitals& pv,
         LCAO_Matrix& lm,
         const K_Vectors* kv = nullptr,
@@ -71,6 +72,7 @@ class Force_LCAO
     void allocate(const Parallel_Orbitals& pv,
         LCAO_Matrix& lm,
         LCAO_gen_fixedH& gen_h,
+        const ORB_gen_tables* uot,
         const int& nks = 0,
         const std::vector<ModuleBase::Vector3<double>>& kvec_d = {});
 

source/module_hamilt_lcao/hamilt_lcaodft/FORCE_STRESS.cpp

@@ -37,6 +37,7 @@ void Force_Stress_LCAO<T>::getForceStress(const bool isforce,
                                           LCAO_gen_fixedH &gen_h, // mohan add 2024-04-02
 										  Gint_Gamma &gint_gamma, // mohan add 2024-04-01
 										  Gint_k &gint_k, // mohan add 2024-04-01
+                                          const ORB_gen_tables* uot,
 										  ModuleBase::matrix& fcs,
                                           ModuleBase::matrix& scs,
                                           const Structure_Factor& sf,
@@ -160,6 +161,7 @@ void Force_Stress_LCAO<T>::getForceStress(const bool isforce,
         gen_h, // mohan add 2024-04-02
         gint_gamma,
         gint_k,
+        uot,
         pv,
         lm,
         kv);
@@ -245,6 +247,7 @@ void Force_Stress_LCAO<T>::getForceStress(const bool isforce,
 					nullptr,
 					GlobalC::ucell,
 					&GlobalC::GridD,
+                    uot,
 					&GlobalC::dftu,
 					*(lm.ParaV));
             tmp_dftu.cal_force_stress(isforce, isstress, force_dftu, stress_dftu);
@@ -747,6 +750,7 @@ void Force_Stress_LCAO<double>::integral_part(
     LCAO_gen_fixedH &gen_h, // mohan add 2024-04-02
 	Gint_Gamma &gint_gamma, // mohan add 2024-04-01
 	Gint_k &gint_k, // mohan add 2024-04-01
+    const ORB_gen_tables* uot,
     const Parallel_Orbitals& pv,
     LCAO_Matrix &lm,
     const K_Vectors& kv)
@@ -769,6 +773,7 @@ void Force_Stress_LCAO<double>::integral_part(
 #endif
         gen_h,
         gint_gamma,
+        uot,
         pv,
         lm);
     return;
@@ -797,6 +802,7 @@ void Force_Stress_LCAO<std::complex<double>>::integral_part(
     LCAO_gen_fixedH &gen_h, // mohan add 2024-04-02
 	Gint_Gamma &gint_gamma,
 	Gint_k &gint_k,
+    const ORB_gen_tables* uot,
     const Parallel_Orbitals& pv,
 	LCAO_Matrix &lm,
 	const K_Vectors& kv)
@@ -818,6 +824,7 @@ void Force_Stress_LCAO<std::complex<double>>::integral_part(
 #endif
         gen_h,
         gint_k,
+        uot,
         pv,
         lm,
         & kv,

source/module_hamilt_lcao/hamilt_lcaodft/FORCE_STRESS.h

@@ -40,6 +40,7 @@ class Force_Stress_LCAO
         LCAO_gen_fixedH &gen_h, // mohan add 2024-04-02
 		Gint_Gamma &gint_gamma, // mohan add 2024-04-01
 		Gint_k &gint_k, // mohan add 2024-04-01
+        const ORB_gen_tables* uot,
         ModuleBase::matrix& fcs,
         ModuleBase::matrix& scs,
         const Structure_Factor& sf,
@@ -92,6 +93,7 @@ class Force_Stress_LCAO
         LCAO_gen_fixedH &gen_h, // mohan add 2024-04-02
 		Gint_Gamma &gint_gamma,
 		Gint_k &gint_k,
+        const ORB_gen_tables* uot,
 	    const Parallel_Orbitals &pv,
 		LCAO_Matrix &lm,
 		const K_Vectors& kv);

source/module_hamilt_lcao/hamilt_lcaodft/FORCE_gamma.cpp

@@ -15,6 +15,7 @@ template<>
 void Force_LCAO<double>::allocate(const Parallel_Orbitals& pv,
     LCAO_Matrix& lm,
     LCAO_gen_fixedH& gen_h,
+    const ORB_gen_tables* uot,
     const int& nks,
     const std::vector<ModuleBase::Vector3<double>>& kvec_d)
 {
@@ -67,7 +68,7 @@ void Force_LCAO<double>::allocate(const Parallel_Orbitals& pv,
     }
     // calculate dS in LCAO basis
     // ModuleBase::timer::tick("Force_LCAO_gamma","build_S_new");
-    gen_h.build_ST_new('S', cal_deri, GlobalC::ucell, GlobalC::ORB, GlobalC::UOT, &(GlobalC::GridD), lm.Sloc.data());
+    gen_h.build_ST_new('S', cal_deri, GlobalC::ucell, GlobalC::ORB, *uot, &(GlobalC::GridD), lm.Sloc.data());
     // ModuleBase::timer::tick("Force_LCAO_gamma","build_S_new");
 
     // calculate dT in LCAP
@@ -84,12 +85,12 @@ void Force_LCAO<double>::allocate(const Parallel_Orbitals& pv,
     // calculate dT
     // calculate T + VNL(P1) in LCAO basis
     // ModuleBase::timer::tick("Force_LCAO_gamma","build_T_new");
-    gen_h.build_ST_new('T', cal_deri, GlobalC::ucell, GlobalC::ORB, GlobalC::UOT, &(GlobalC::GridD), lm.Hloc_fixed.data());
+    gen_h.build_ST_new('T', cal_deri, GlobalC::ucell, GlobalC::ORB, *uot, &(GlobalC::GridD), lm.Hloc_fixed.data());
     // ModuleBase::timer::tick("Force_LCAO_gamma","build_T_new");
     // test_gamma(lm.DHloc_fixed_x, "dHloc_fixed_x T part");
 
     // ModuleBase::timer::tick("Force_LCAO_gamma","build_Nonlocal_mu");
-    gen_h.build_Nonlocal_mu_new(lm.Hloc_fixed.data(), cal_deri, GlobalC::ucell, GlobalC::ORB, GlobalC::UOT, &(GlobalC::GridD));
+    gen_h.build_Nonlocal_mu_new(lm.Hloc_fixed.data(), cal_deri, GlobalC::ucell, GlobalC::ORB, *uot, &(GlobalC::GridD));
     // ModuleBase::timer::tick("Force_LCAO_gamma","build_Nonlocal_mu");
     // test_gamma(lm.DHloc_fixed_x, "dHloc_fixed_x Vnl part");
 
@@ -100,7 +101,7 @@ void Force_LCAO<double>::allocate(const Parallel_Orbitals& pv,
 
         lm.zeros_HSgamma('S');
 
-        gen_h.build_ST_new('S', cal_deri, GlobalC::ucell, GlobalC::ORB, GlobalC::UOT, &(GlobalC::GridD), lm.Sloc.data(), INPUT.cal_syns, INPUT.dmax);
+        gen_h.build_ST_new('S', cal_deri, GlobalC::ucell, GlobalC::ORB, *uot, &(GlobalC::GridD), lm.Sloc.data(), INPUT.cal_syns, INPUT.dmax);
 
         bool bit = false; // LiuXh, 2017-03-21
 
@@ -202,6 +203,7 @@ void Force_LCAO<double>::ftable(const bool isforce,
 #endif
     LCAO_gen_fixedH& gen_h, // mohan add 2024-04-02
     TGint<double>::type& gint,
+    const ORB_gen_tables* uot,
     const Parallel_Orbitals& pv,
     LCAO_Matrix& lm,
     const K_Vectors* kv,
@@ -219,7 +221,7 @@ void Force_LCAO<double>::ftable(const bool isforce,
 
     // allocate DSloc_x, DSloc_y, DSloc_z
     // allocate DHloc_fixed_x, DHloc_fixed_y, DHloc_fixed_z
-    this->allocate(pv, lm, gen_h);
+    this->allocate(pv, lm, gen_h, uot);
 
     // calculate the 'energy density matrix' here.
     this->cal_foverlap(isforce, isstress, psi, pv, pelec, lm, foverlap, soverlap);
@@ -229,7 +231,7 @@ void Force_LCAO<double>::ftable(const bool isforce,
 
     this->cal_ftvnl_dphi(DM, pv, GlobalC::ucell, lm, isforce, isstress, ftvnl_dphi, stvnl_dphi);
 
-    this->cal_fvnl_dbeta(DM, pv, GlobalC::ucell, GlobalC::ORB, GlobalC::UOT, GlobalC::GridD, isforce, isstress, fvnl_dbeta, svnl_dbeta);
+    this->cal_fvnl_dbeta(DM, pv, GlobalC::ucell, GlobalC::ORB, *uot, GlobalC::GridD, isforce, isstress, fvnl_dbeta, svnl_dbeta);
 
     this->cal_fvl_dphi(isforce, isstress, pelec->pot, gint, fvl_dphi, svl_dphi);
 

source/module_hamilt_lcao/hamilt_lcaodft/FORCE_k.cpp

@@ -26,6 +26,7 @@ template<>
 void Force_LCAO<std::complex<double>>::allocate(const Parallel_Orbitals& pv,
     LCAO_Matrix& lm,
     LCAO_gen_fixedH& gen_h,
+    const ORB_gen_tables* uot,
     const int& nks,
     const std::vector<ModuleBase::Vector3<double>>& kvec_d)
 {
@@ -88,7 +89,7 @@ void Force_LCAO<std::complex<double>>::allocate(const Parallel_Orbitals& pv,
     // calculate dS = <phi | dphi>
     //-----------------------------
     bool cal_deri = true;
-    gen_h.build_ST_new('S', cal_deri, GlobalC::ucell, GlobalC::ORB, GlobalC::UOT, &(GlobalC::GridD), gen_h.LM->SlocR.data());
+    gen_h.build_ST_new('S', cal_deri, GlobalC::ucell, GlobalC::ORB, *uot, &(GlobalC::GridD), gen_h.LM->SlocR.data());
 
     //-----------------------------------------
     // (2) allocate for <phi | T + Vnl | dphi>
@@ -111,10 +112,10 @@ void Force_LCAO<std::complex<double>>::allocate(const Parallel_Orbitals& pv,
 
     // calculate dT=<phi|kin|dphi> in LCAO
     // calculate T + VNL(P1) in LCAO basis
-    gen_h.build_ST_new('T', cal_deri, GlobalC::ucell, GlobalC::ORB, GlobalC::UOT, &(GlobalC::GridD), gen_h.LM->Hloc_fixedR.data());
+    gen_h.build_ST_new('T', cal_deri, GlobalC::ucell, GlobalC::ORB, *uot, &(GlobalC::GridD), gen_h.LM->Hloc_fixedR.data());
 
     // calculate dVnl=<phi|dVnl|dphi> in LCAO
-    gen_h.build_Nonlocal_mu_new(gen_h.LM->Hloc_fixed.data(), cal_deri, GlobalC::ucell, GlobalC::ORB, GlobalC::UOT, &(GlobalC::GridD));
+    gen_h.build_Nonlocal_mu_new(gen_h.LM->Hloc_fixed.data(), cal_deri, GlobalC::ucell, GlobalC::ORB, *uot, &(GlobalC::GridD));
 
     // calculate asynchronous S matrix to output for Hefei-NAMD
     if (INPUT.cal_syns)
@@ -126,7 +127,7 @@ void Force_LCAO<std::complex<double>>::allocate(const Parallel_Orbitals& pv,
 				cal_deri, 
 				GlobalC::ucell,
                 GlobalC::ORB,
-                GlobalC::UOT,
+                *uot,
                 &(GlobalC::GridD),
 				lm.SlocR.data(), 
 				INPUT.cal_syns, 
@@ -289,6 +290,7 @@ void Force_LCAO<std::complex<double>>::test(
 #endif
         LCAO_gen_fixedH& gen_h,
         TGint<std::complex<double>>::type& gint,
+        const ORB_gen_tables* uot,
         const Parallel_Orbitals& pv,
         LCAO_Matrix& lm,
         const K_Vectors* kv,
@@ -304,6 +306,7 @@ void Force_LCAO<std::complex<double>>::test(
             pv,
             lm,
             gen_h,
+            uot,
             kv->get_nks(),
             kv->kvec_d);
 
@@ -347,7 +350,7 @@ void Force_LCAO<std::complex<double>>::test(
             pv,
             GlobalC::ucell,
             GlobalC::ORB,
-            GlobalC::UOT,
+            *uot,
             GlobalC::GridD,
             isforce,
             isstress,