Refactor:Use Param.inp insetead of GlobalV::MIXING* (#5070)

* Delete global variable FINAL_SCF in global_variable.cpp and global_variable.h

source/module_base/global_variable.cpp

@@ -132,7 +132,6 @@ bool DOMAG = false;
 bool DOMAG_Z = false;
 int NPOL = 1;
 
-bool FINAL_SCF = false; // LiuXh add 20180619
 
 bool deepks_out_labels = false; // caoyu add 2021-10-16 for DeePKS, wenfei 2022-1-16
 bool deepks_scf = false; // caoyu add 2021-10-16 for DeePKS, wenfei 2022-1-16
@@ -144,44 +143,13 @@ bool deepks_equiv = false;
 bool deepks_setorb = false;
 
 
-bool imp_sol = false; // implicit solvation.  sunml added 2022-04-04
-double eb_k = 80.0;
 
-int dft_plus_u = 0; // DFTU control
 
 // Xinyang Dong added for rpa
-bool rpa_setorb = false;
 std::vector<std::string> rpa_orbitals;
 
-std::string of_kinetic = "wt";
-std::string of_method = "tn";
-std::string of_conv = "energy";
-double of_tole = 2e-6;
-double of_tolp = 1e-5;
-double of_tf_weight = 1.;
-double of_vw_weight = 1.;
-double of_wt_alpha = 5. / 6.;
-double of_wt_beta = 5. / 6.;
-double of_wt_rho0 = 0.;
-bool of_hold_rho0 = false;
-double of_lkt_a = 1.3;
-bool of_full_pw = true;
-int of_full_pw_dim = 0;
-bool of_read_kernel = false;
-std::string of_kernel_file = "WTkernel.txt";
 
 // mixing parameters
-std::string MIXING_MODE = "broyden";
-double MIXING_BETA = 0.7;
-int MIXING_NDIM = 8;
-double MIXING_RESTART = 0.0;
-double MIXING_GG0 = 1.00;
-double MIXING_BETA_MAG = 1.6;
-double MIXING_GG0_MAG = 1.00;
-double MIXING_GG0_MIN = 0.1;
-double MIXING_ANGLE = 0.0;
-bool MIXING_TAU = false;
-bool MIXING_DMR = false;
 
 //==========================================================
 // device flags added by denghui
@@ -190,30 +158,20 @@ std::string device_flag = "unknown";
 //==========================================================
 // precision flags added by denghui
 //==========================================================
-std::string precision_flag = "unknown";
 
-std::string chg_extrap = "";
 int out_pot = 0;
 
-std::string init_chg = "";
 
-std::string init_wfc = "atomic";
-bool psi_initializer = false;
 
 double nelec = 0;
-bool out_bandgap = false; // QO added for bandgap printing
 
 //==========================================================
 // Deltaspin related
 //==========================================================
-double sc_thr = 1.0e-6;
 
 //==========================================================
 // Quasiatomic orbital related
 //==========================================================
-double qo_thr = 1.0e-6;
-std::vector<double> qo_screening_coeff = {};
 
 // on-site orbitals
-double onsite_radius = 0.0;
 } // namespace GlobalV

source/module_base/global_variable.h

@@ -163,7 +163,6 @@ extern int test_relax_method;
 //==========================================================
 extern int test_deconstructor;
 
-extern bool FINAL_SCF; // LiuXh add 20180619
 
 extern bool deepks_out_labels; // (need libnpy) prints energy and force labels
                                // and descriptors for training, wenfei 2022-1-12
@@ -180,27 +179,12 @@ extern bool deepks_setorb;
 
 
 // implicit solvation
-extern bool imp_sol; // sunml added 2022-04-04
-extern double eb_k;
 
 // DFTU control
-extern int dft_plus_u;
 // rpa related
-extern bool rpa_setorb;
 extern std::vector<std::string> rpa_orbitals;
 
 // mixing parameters
-extern std::string MIXING_MODE;
-extern double MIXING_BETA;
-extern int MIXING_NDIM;
-extern double MIXING_RESTART;
-extern double MIXING_GG0;
-extern bool MIXING_TAU;
-extern double MIXING_BETA_MAG;
-extern double MIXING_GG0_MAG;
-extern double MIXING_GG0_MIN;
-extern double MIXING_ANGLE;
-extern bool MIXING_DMR;
 
 //==========================================================
 // device flags added by denghui
@@ -209,31 +193,21 @@ extern std::string device_flag;
 //==========================================================
 // precision flags added by denghui
 //==========================================================
-extern std::string precision_flag;
 
-extern std::string chg_extrap;
 extern int out_pot;
 
-extern std::string init_chg; //  output charge if out_chg > 0, and output every
                              //  "out_chg" elec step.
 /// @brief method to initialize wavefunction
 /// @author kirk0830, 20230920
-extern std::string init_wfc;
 /// @brief whether use the new psi initializer to initialize psi
 /// @author ykhuang, 20230920
-extern bool psi_initializer;
 
 extern double nelec;
-extern bool out_bandgap;
 
 // Deltaspin related
-extern double sc_thr;
 
 // Quasiatomic orbital related
-extern double qo_thr;
-extern std::vector<double> qo_screening_coeff;
 
 // radius of on-site orbitals
-extern double onsite_radius;
 } // namespace GlobalV
 #endif

source/module_cell/klist.cpp

@@ -986,7 +986,7 @@ void K_Vectors::ibz_kpoint(const ModuleSymmetry::Symmetry& symm,
 void K_Vectors::set_both_kvec(const ModuleBase::Matrix3& G, const ModuleBase::Matrix3& R, std::string& skpt)
 {
 
-    if (GlobalV::FINAL_SCF) // LiuXh add 20180606
+    if (PARAM.inp.final_scf) // LiuXh add 20180606
     {
         if (k_nkstot == 0)
         {

source/module_cell/read_atoms.cpp

@@ -99,8 +99,8 @@ int UnitCell::read_atom_species(std::ifstream &ifa, std::ofstream &ofs_running)
       ||(PARAM.inp.basis_type == "lcao_in_pw")
       ||(
           (PARAM.inp.basis_type == "pw")
-        &&(GlobalV::psi_initializer)
-        &&(GlobalV::init_wfc.substr(0, 3) == "nao")
+        &&(PARAM.inp.psi_initializer)
+        &&(PARAM.inp.init_wfc.substr(0, 3) == "nao")
         )
     )
     {
@@ -466,7 +466,7 @@ bool UnitCell::read_atom_positions(std::ifstream &ifpos, std::ofstream &ofs_runn
             }
             else if(PARAM.inp.basis_type == "pw")
             {
-                if ((GlobalV::psi_initializer)&&(GlobalV::init_wfc.substr(0, 3) == "nao"))
+                if ((PARAM.inp.psi_initializer)&&(PARAM.inp.init_wfc.substr(0, 3) == "nao"))
                 {
                     std::string orbital_file = PARAM.inp.orbital_dir + orbital_fn[it];
                     this->read_orb_file(it, orbital_file, ofs_running, &(atoms[it]));

source/module_cell/test/klist_test.cpp

@@ -118,7 +118,7 @@ UnitCell ucell;
  *       according to different spin case
  *   - set_both_kvec()
  *     - SetBothKvec: set kvec_c (cartesian coor.) and kvec_d (direct coor.)
- *     - SetBothKvecFinalSCF: same as above, with GlobalV::FINAL_SCF=1
+ *     - SetBothKvecFinalSCF: same as above, with PARAM.input.final_scf=1
  *   - print_klists()
  *     - PrintKlists: print kpoints coordinates
  *     - PrintKlistsWarningQuit: for nkstot < nks error
@@ -651,7 +651,7 @@ TEST_F(KlistTest, SetBothKvecFinalSCF)
     kv->kvec_c[0].y = 0.0;
     kv->kvec_c[0].z = 0.0;
     std::string skpt;
-    GlobalV::FINAL_SCF = true;
+    PARAM.input.final_scf = true;
     kv->kd_done = false;
     kv->kc_done = false;
     // case 1
@@ -694,7 +694,7 @@ TEST_F(KlistTest, SetBothKvec)
     kv->kc_done = false;
     kv->kd_done = true;
     std::string skpt;
-    GlobalV::FINAL_SCF = false;
+    PARAM.input.final_scf = false;
     kv->set_both_kvec(GlobalC::ucell.G, GlobalC::ucell.latvec, skpt);
     EXPECT_TRUE(kv->kc_done);
     kv->kc_done = true;

source/module_cell/unitcell.cpp

@@ -1050,8 +1050,8 @@ void UnitCell::cal_nwfc(std::ofstream& log) {
     // Use localized basis
     //=====================
     if ((PARAM.inp.basis_type == "lcao") || (PARAM.inp.basis_type == "lcao_in_pw")
-        || ((PARAM.inp.basis_type == "pw") && (GlobalV::psi_initializer)
-            && (GlobalV::init_wfc.substr(0, 3) == "nao")
+        || ((PARAM.inp.basis_type == "pw") && (PARAM.inp.psi_initializer)
+            && (PARAM.inp.init_wfc.substr(0, 3) == "nao")
             && (PARAM.inp.esolver_type == "ksdft"))) // xiaohui add 2013-09-02
     {
         ModuleBase::GlobalFunc::AUTO_SET("NBANDS", GlobalV::NBANDS);

source/module_elecstate/elecstate_energy.cpp

@@ -280,7 +280,7 @@ void ElecState::cal_energies(const int type)
     this->f_en.gatefield = get_etot_gatefield();
 
     //! energy from implicit solvation model 
-    if (GlobalV::imp_sol)
+    if (PARAM.inp.imp_sol)
     {
         this->f_en.esol_el = get_solvent_model_Ael();
         this->f_en.esol_cav = get_solvent_model_Acav();
@@ -294,7 +294,7 @@ void ElecState::cal_energies(const int type)
     }
 
      // energy from DFT+U
-    if (GlobalV::dft_plus_u)
+    if (PARAM.inp.dft_plus_u)
     {
         this->f_en.edftu = get_dftu_energy();
     }

source/module_elecstate/elecstate_print.cpp

@@ -352,7 +352,7 @@ void ElecState::print_etot(const bool converged,
         }
         titles.push_back("E_exx");
         energies_Ry.push_back(this->f_en.exx);
-        if (GlobalV::imp_sol)
+        if (PARAM.inp.imp_sol)
         {
             titles.push_back("E_sol_el");
             energies_Ry.push_back(this->f_en.esol_el);

source/module_elecstate/elecstate_pw.cpp

@@ -47,7 +47,7 @@ ElecStatePW<T, Device>::~ElecStatePW()
 template<typename T, typename Device>
 void ElecStatePW<T, Device>::init_rho_data() 
 {
-    if (GlobalV::device_flag == "gpu" || GlobalV::precision_flag == "single") {
+    if (GlobalV::device_flag == "gpu" || PARAM.inp.precision == "single") {
         this->rho = new Real*[this->charge->nspin];
         resmem_var_op()(this->ctx, this->rho_data, this->charge->nspin * this->charge->nrxx);
         for (int ii = 0; ii < this->charge->nspin; ii++) {
@@ -108,7 +108,7 @@ void ElecStatePW<T, Device>::psiToRho(const psi::Psi<T, Device>& psi)
     {
         this->add_usrho(psi);
     }
-    if (GlobalV::device_flag == "gpu" || GlobalV::precision_flag == "single") {
+    if (GlobalV::device_flag == "gpu" || PARAM.inp.precision == "single") {
         for (int ii = 0; ii < GlobalV::NSPIN; ii++) {
             castmem_var_d2h_op()(cpu_ctx, this->ctx, this->charge->rho[ii], this->rho[ii], this->charge->nrxx);
             if (get_xc_func_type() == 3)

source/module_elecstate/module_charge/charge_init.cpp

@@ -22,11 +22,11 @@
 
 void Charge::init_rho(elecstate::efermi& eferm_iout, const ModuleBase::ComplexMatrix& strucFac, const int& nbz, const int& bz)
 {
-    ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running, "init_chg", GlobalV::init_chg);
+    ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running, "init_chg", PARAM.inp.init_chg);
 
-    std::cout << " START CHARGE      : " << GlobalV::init_chg << std::endl;
+    std::cout << " START CHARGE      : " << PARAM.inp.init_chg << std::endl;
     bool read_error = false;
-    if (GlobalV::init_chg == "file" || GlobalV::init_chg == "auto")
+    if (PARAM.inp.init_chg == "file" || PARAM.inp.init_chg == "auto")
     {
         GlobalV::ofs_running << " try to read charge from file : " << std::endl;
 
@@ -154,18 +154,18 @@ void Charge::init_rho(elecstate::efermi& eferm_iout, const ModuleBase::ComplexMa
         const std::string warn_msg = " WARNING: \"init_chg\" is enabled but ABACUS failed to read charge density from file.\n"
                                      " Please check if there is SPINX_CHG.cube (X=1,...) or {suffix}-CHARGE-DENSITY.restart in the directory.\n";
         std::cout << std::endl << warn_msg;
-        if (GlobalV::init_chg == "auto")
+        if (PARAM.inp.init_chg == "auto")
         {
             std::cout << " Charge::init_rho: use atomic initialization instead." << std::endl << std::endl;
         }
-        else if (GlobalV::init_chg == "file")
+        else if (PARAM.inp.init_chg == "file")
         {
             ModuleBase::WARNING_QUIT("Charge::init_rho", "Failed to read in charge density from file.\nIf you want to use atomic charge initialization, \nplease set init_chg to atomic in INPUT.");
         }
     }
 
-    if (GlobalV::init_chg == "atomic" || 
-        (GlobalV::init_chg == "auto" && read_error)) // mohan add 2007-10-17
+    if (PARAM.inp.init_chg == "atomic" || 
+        (PARAM.inp.init_chg == "auto" && read_error)) // mohan add 2007-10-17
     {
         this->atomic_rho(GlobalV::NSPIN, GlobalC::ucell.omega, rho, strucFac, GlobalC::ucell);
 

source/module_elecstate/module_charge/charge_mixing.cpp

@@ -63,15 +63,15 @@ void Charge_Mixing::set_mixing(const std::string& mixing_mode_in,
     GlobalV::ofs_running<<"mixing_type: "<< this->mixing_mode <<std::endl;
     GlobalV::ofs_running<<"mixing_beta: "<< this->mixing_beta <<std::endl;
     GlobalV::ofs_running<<"mixing_gg0: "<< this->mixing_gg0 <<std::endl;
-    GlobalV::ofs_running<<"mixing_gg0_min: "<< GlobalV::MIXING_GG0_MIN <<std::endl;
+    GlobalV::ofs_running<<"mixing_gg0_min: "<< PARAM.inp.mixing_gg0_min <<std::endl;
     if (GlobalV::NSPIN==2 || GlobalV::NSPIN==4)
     {
         GlobalV::ofs_running<<"mixing_beta_mag: "<< this->mixing_beta_mag <<std::endl;
-        GlobalV::ofs_running<<"mixing_gg0_mag: "<< GlobalV::MIXING_GG0_MAG <<std::endl;
+        GlobalV::ofs_running<<"mixing_gg0_mag: "<< PARAM.inp.mixing_gg0_mag <<std::endl;
     }
-    if (GlobalV::MIXING_ANGLE > 0)
+    if (PARAM.inp.mixing_angle > 0)
     {
-        GlobalV::ofs_running<<"mixing_angle: "<< GlobalV::MIXING_ANGLE <<std::endl;
+        GlobalV::ofs_running<<"mixing_angle: "<< PARAM.inp.mixing_angle <<std::endl;
     }
     GlobalV::ofs_running<<"mixing_ndim: "<< this->mixing_ndim <<std::endl;
     GlobalV::ofs_running<<"----------- Double Check Mixing Parameters End ------------"<<std::endl;
@@ -119,7 +119,7 @@ void Charge_Mixing::init_mixing()
     // initailize rho_mdata
     if (PARAM.inp.scf_thr_type == 1)
     {  
-        if (GlobalV::NSPIN == 4 && GlobalV::MIXING_ANGLE > 0 )
+        if (GlobalV::NSPIN == 4 && PARAM.inp.mixing_angle > 0 )
         {
             this->mixing->init_mixing_data(this->rho_mdata,
                                         this->rhopw->npw * 2,
@@ -134,7 +134,7 @@ void Charge_Mixing::init_mixing()
     }
     else
     {
-        if (GlobalV::NSPIN == 4 && GlobalV::MIXING_ANGLE > 0 )
+        if (GlobalV::NSPIN == 4 && PARAM.inp.mixing_angle > 0 )
         {
             this->mixing->init_mixing_data(this->rho_mdata, this->rhopw->nrxx * 2, sizeof(double));
         }
@@ -406,7 +406,7 @@ void Charge_Mixing::mix_rho_recip(Charge* chr)
             }
         }
     }
-    else if (GlobalV::NSPIN == 4 && GlobalV::MIXING_ANGLE <= 0)
+    else if (GlobalV::NSPIN == 4 && PARAM.inp.mixing_angle <= 0)
     {
         // normal broyden mixing for {rho, mx, my, mz}
         rhog_in = rhogs_in;
@@ -435,7 +435,7 @@ void Charge_Mixing::mix_rho_recip(Charge* chr)
         this->mixing->cal_coef(this->rho_mdata, inner_product);
         this->mixing->mix_data(this->rho_mdata, rhog_out);
     }
-    else if (GlobalV::NSPIN == 4 && GlobalV::MIXING_ANGLE > 0)
+    else if (GlobalV::NSPIN == 4 && PARAM.inp.mixing_angle > 0)
     {
         // special broyden mixing for {rho, |m|} proposed by J. Phys. Soc. Jpn. 82 (2013) 114706
         // here only consider the case of mixing_angle = 1, which mean only change |m| and keep angle fixed
@@ -530,7 +530,7 @@ void Charge_Mixing::mix_rho_recip(Charge* chr)
     }
 
     // rhog to rho
-    if (GlobalV::NSPIN == 4 && GlobalV::MIXING_ANGLE > 0)
+    if (GlobalV::NSPIN == 4 && PARAM.inp.mixing_angle > 0)
     {
         // only tranfer rhog[0]
         // do not support double_grid, use rhopw directly
@@ -688,7 +688,7 @@ void Charge_Mixing::mix_rho_real(Charge* chr)
         delete[] rho_mag;
         delete[] rho_mag_save;
     }
-    else if (GlobalV::NSPIN == 4 && GlobalV::MIXING_ANGLE <= 0)
+    else if (GlobalV::NSPIN == 4 && PARAM.inp.mixing_angle <= 0)
     {
         // normal broyden mixing for {rho, mx, my, mz}
         rhor_in = chr->rho_save[0];
@@ -719,7 +719,7 @@ void Charge_Mixing::mix_rho_real(Charge* chr)
         this->mixing->cal_coef(this->rho_mdata, inner_product);
         this->mixing->mix_data(this->rho_mdata, rhor_out);
     }
-    else if (GlobalV::NSPIN == 4 && GlobalV::MIXING_ANGLE > 0)
+    else if (GlobalV::NSPIN == 4 && PARAM.inp.mixing_angle > 0)
     {
         // special broyden mixing for {rho, |m|} proposed by J. Phys. Soc. Jpn. 82 (2013) 114706
         // here only consider the case of mixing_angle = 1, which mean only change |m| and keep angle fixed