change ucell in module_lr

Author: A-006

source/module_lr/esolver_lrtd_lcao.cpp

@@ -255,7 +255,7 @@ LR::ESolver_LR<T, TR>::ESolver_LR(const Input_para& inp, UnitCell& ucell) : inpu
     // necessary steps in ESolver_KS::before_all_runners : symmetry and k-points
     if (ModuleSymmetry::Symmetry::symm_flag == 1)
     {
-        GlobalC::ucell.symm.analy_sys(ucell.lat, ucell.st, ucell.atoms, GlobalV::ofs_running);
+        ucell.symm.analy_sys(ucell.lat, ucell.st, ucell.atoms, GlobalV::ofs_running);
         ModuleBase::GlobalFunc::DONE(GlobalV::ofs_running, "SYMMETRY");
     }
     this->kv.set(ucell,ucell.symm, PARAM.inp.kpoint_file, PARAM.inp.nspin, ucell.G, ucell.latvec, GlobalV::ofs_running);
@@ -318,12 +318,12 @@ LR::ESolver_LR<T, TR>::ESolver_LR(const Input_para& inp, UnitCell& ucell) : inpu
     this->init_pot(chg_gs);
 
     // search adjacent atoms and init Gint
-    std::cout << "ucell.infoNL.get_rcutmax_Beta(): " << GlobalC::ucell.infoNL.get_rcutmax_Beta() << std::endl;
+    std::cout << "ucell.infoNL.get_rcutmax_Beta(): " << ucell.infoNL.get_rcutmax_Beta() << std::endl;
     double search_radius = -1.0;
     search_radius = atom_arrange::set_sr_NL(GlobalV::ofs_running,
         PARAM.inp.out_level,
         orb.get_rcutmax_Phi(),
-        GlobalC::ucell.infoNL.get_rcutmax_Beta(),
+        ucell.infoNL.get_rcutmax_Beta(),
         PARAM.globalv.gamma_only_local);
     atom_arrange::search(PARAM.inp.search_pbc,
         GlobalV::ofs_running,
@@ -341,7 +341,7 @@ LR::ESolver_LR<T, TR>::ESolver_LR(const Input_para& inp, UnitCell& ucell) : inpu
     std::vector<std::vector<double>> dpsi_u;
     std::vector<std::vector<double>> d2psi_u;
 
-    Gint_Tools::init_orb(dr_uniform, rcuts, GlobalC::ucell, orb, psi_u, dpsi_u, d2psi_u);
+    Gint_Tools::init_orb(dr_uniform, rcuts, ucell, orb, psi_u, dpsi_u, d2psi_u);
     this->gt_.set_pbc_grid(this->pw_rho->nx,
         this->pw_rho->ny,
         this->pw_rho->nz,
@@ -357,7 +357,7 @@ LR::ESolver_LR<T, TR>::ESolver_LR(const Input_para& inp, UnitCell& ucell) : inpu
         this->pw_rho->ny,
         this->pw_rho->nplane,
         this->pw_rho->startz_current,
-        GlobalC::ucell,
+        ucell,
         GlobalC::GridD,
         dr_uniform,
         rcuts,

source/module_lr/operator_casida/operator_lr_exx.cpp

@@ -65,7 +65,7 @@ namespace LR
         for (auto cell : this->BvK_cells)
         {
             std::complex<double> frac = RI::Global_Func::convert<std::complex<double>>(std::exp(
-                -ModuleBase::TWO_PI * ModuleBase::IMAG_UNIT * (this->kv.kvec_c.at(ik) * (RI_Util::array3_to_Vector3(cell) * GlobalC::ucell.latvec))));
+                -ModuleBase::TWO_PI * ModuleBase::IMAG_UNIT * (this->kv.kvec_c.at(ik) * (RI_Util::array3_to_Vector3(cell) * ucell.latvec))));
             for (int it1 = 0;it1 < ucell.ntype;++it1)
                 for (int ia1 = 0; ia1 < ucell.atoms[it1].na; ++ia1)
                     for (int it2 = 0;it2 < ucell.ntype;++it2)

source/module_lr/operator_casida/operator_lr_hxc.cpp

@@ -68,15 +68,15 @@ namespace LR
 
         // 3. v_hxc = f_hxc * rho_trans
         ModuleBase::matrix vr_hxc(1, nrxx);   //grid
-        this->pot.lock()->cal_v_eff(rho_trans, GlobalC::ucell, vr_hxc, ispin_ks);
+        this->pot.lock()->cal_v_eff(rho_trans, ucell, vr_hxc, ispin_ks);
         LR_Util::_deallocate_2order_nested_ptr(rho_trans, 1);
 
         // 4. V^{Hxc}_{\mu,\nu}=\int{dr} \phi_\mu(r) v_{Hxc}(r) \phi_\mu(r)
         Gint_inout inout_vlocal(vr_hxc.c, 0, Gint_Tools::job_type::vlocal);
         this->gint->get_hRGint()->set_zero();
         this->gint->cal_gint(&inout_vlocal);
         this->hR->set_zero();   // clear hR for each bands
-        this->gint->transfer_pvpR(&*this->hR, &GlobalC::ucell);    //grid to 2d block
+        this->gint->transfer_pvpR(&*this->hR, &ucell);    //grid to 2d block
         ModuleBase::timer::tick("OperatorLRHxc", "grid_calculation");
     }
 
@@ -88,7 +88,7 @@ namespace LR
 
         elecstate::DensityMatrix<std::complex<double>, double> DM_trans_real_imag(&pmat, 1, kv.kvec_d, kv.get_nks() / nspin);
         DM_trans_real_imag.init_DMR(*this->hR);
-        hamilt::HContainer<double> HR_real_imag(GlobalC::ucell, &this->pmat);
+        hamilt::HContainer<double> HR_real_imag(ucell, &this->pmat);
         LR_Util::initialize_HR<std::complex<double>, double>(HR_real_imag, ucell, gd, orb_cutoff_);
 
         auto dmR_to_hR = [&, this](const char& type) -> void
@@ -111,7 +111,7 @@ namespace LR
 
                 // 3. v_hxc = f_hxc * rho_trans
                 ModuleBase::matrix vr_hxc(1, nrxx);   //grid
-                this->pot.lock()->cal_v_eff(rho_trans, GlobalC::ucell, vr_hxc, ispin_ks);
+                this->pot.lock()->cal_v_eff(rho_trans, ucell, vr_hxc, ispin_ks);
                 // print_grid_nonzero(vr_hxc.c, this->poticab->nrxx, 10, "vr_hxc");
 
                 LR_Util::_deallocate_2order_nested_ptr(rho_trans, 1);
@@ -123,9 +123,9 @@ namespace LR
 
                 // LR_Util::print_HR(*this->gint->get_hRGint(), this->ucell.nat, "VR(grid)");
                 HR_real_imag.set_zero();
-                this->gint->transfer_pvpR(&HR_real_imag, &GlobalC::ucell, &GlobalC::GridD);
+                this->gint->transfer_pvpR(&HR_real_imag, &ucell, &GlobalC::GridD);
                 // LR_Util::print_HR(HR_real_imag, this->ucell.nat, "VR(real, 2d)");
-                LR_Util::set_HR_real_imag_part(HR_real_imag, *this->hR, GlobalC::ucell.nat, type);
+                LR_Util::set_HR_real_imag_part(HR_real_imag, *this->hR, ucell.nat, type);
             };
         this->hR->set_zero();
         dmR_to_hR('R');   //real