make new gint module the default compilation option

dzzz2001 · dzzz2001 · commit 979be57d47f4 · 2025-06-16T15:26:12.000+08:00
diff --git a/CMakeLists.txt b/CMakeLists.txt
@@ -252,8 +252,8 @@ if(ENABLE_LCAO)
     add_compile_definitions(__PEXSI)
     set(CMAKE_CXX_STANDARD 14)
   endif()
-  if(NEW_GINT)
-    add_compile_definitions(__NEW_GINT)
+  if(OLD_GINT)
+    add_compile_definitions(__OLD_GINT)
   endif()
 else()
   set(ENABLE_MLALGO OFF)
diff --git a/source/module_elecstate/elecstate_lcao.cpp b/source/module_elecstate/elecstate_lcao.cpp
@@ -34,7 +34,7 @@ void ElecStateLCAO<std::complex<double>>::psiToRho(const psi::Psi<std::complex<d
     //------------------------------------------------------------
 
     ModuleBase::GlobalFunc::NOTE("Calculate the charge on real space grid!");
-#ifndef __NEW_GINT
+#ifdef __OLD_GINT
     this->gint_k->transfer_DM2DtoGrid(this->DM->get_DMR_vector()); // transfer DM2D to DM_grid in gint
     Gint_inout inout(this->charge->rho, Gint_Tools::job_type::rho, PARAM.inp.nspin);
     this->gint_k->cal_gint(&inout);
@@ -71,7 +71,7 @@ void ElecStateLCAO<double>::psiToRho(const psi::Psi<double>& psi)
     //------------------------------------------------------------
     ModuleBase::GlobalFunc::NOTE("Calculate the charge on real space grid!");
 
-#ifndef __NEW_GINT 
+#ifdef __OLD_GINT 
     this->gint_gamma->transfer_DM2DtoGrid(this->DM->get_DMR_vector()); // transfer DM2D to DM_grid in gint
     Gint_inout inout(this->charge->rho, Gint_Tools::job_type::rho, PARAM.inp.nspin);
     this->gint_gamma->cal_gint(&inout);
@@ -139,7 +139,7 @@ void ElecStateLCAO<double>::dmToRho(std::vector<double*> pexsi_DM, std::vector<d
     }
 
     ModuleBase::GlobalFunc::NOTE("Calculate the charge on real space grid!");
-#ifndef __NEW_GINT
+#ifdef __OLD_GINT
     this->gint_gamma->transfer_DM2DtoGrid(this->DM->get_DMR_vector()); // transfer DM2D to DM_grid in gint
     Gint_inout inout(this->charge->rho, Gint_Tools::job_type::rho, PARAM.inp.nspin);
     this->gint_gamma->cal_gint(&inout);
@@ -152,7 +152,7 @@ void ElecStateLCAO<double>::dmToRho(std::vector<double*> pexsi_DM, std::vector<d
         {
             ModuleBase::GlobalFunc::ZEROS(this->charge->kin_r[0], this->charge->nrxx);
         }
-#ifndef __NEW_GINT
+#ifdef __OLD_GINT
         Gint_inout inout1(this->charge->kin_r, Gint_Tools::job_type::tau);
         this->gint_gamma->cal_gint(&inout1);
 #else
diff --git a/source/module_elecstate/elecstate_lcao_cal_tau.cpp b/source/module_elecstate/elecstate_lcao_cal_tau.cpp
@@ -16,7 +16,7 @@ void ElecStateLCAO<std::complex<double>>::cal_tau(const psi::Psi<std::complex<do
     {
         ModuleBase::GlobalFunc::ZEROS(this->charge->kin_r[is], this->charge->nrxx);
     }
-#ifndef __NEW_GINT
+#ifdef __OLD_GINT
     Gint_inout inout1(this->charge->kin_r, Gint_Tools::job_type::tau, PARAM.inp.nspin);
     this->gint_k->cal_gint(&inout1);
 #else
@@ -36,7 +36,7 @@ void ElecStateLCAO<double>::cal_tau(const psi::Psi<double>& psi)
     {
         ModuleBase::GlobalFunc::ZEROS(this->charge->kin_r[is], this->charge->nrxx);
     }
-#ifndef __NEW_GINT
+#ifdef __OLD_GINT
     Gint_inout inout1(this->charge->kin_r, Gint_Tools::job_type::tau, PARAM.inp.nspin);
     this->gint_gamma->cal_gint(&inout1);
 #else
diff --git a/source/module_esolver/esolver_ks_lcao.cpp b/source/module_esolver/esolver_ks_lcao.cpp
@@ -94,7 +94,7 @@ ESolver_KS_LCAO<TK, TR>::ESolver_KS_LCAO()
 template <typename TK, typename TR>
 ESolver_KS_LCAO<TK, TR>::~ESolver_KS_LCAO()
 {
-#ifdef __NEW_GINT
+#ifndef __OLD_GINT
     // release gint_info
     ModuleGint::Gint::set_gint_info(nullptr);
 #endif
diff --git a/source/module_esolver/lcao_before_scf.cpp b/source/module_esolver/lcao_before_scf.cpp
@@ -60,7 +60,7 @@ void ESolver_KS_LCAO<TK, TR>::before_scf(UnitCell& ucell, const int istep)
                          PARAM.inp.test_atom_input);
 
     //! 4) initialize NAO basis set 
-#ifndef __NEW_GINT
+#ifdef __OLD_GINT
     double dr_uniform = 0.001;
     std::vector<double> rcuts;
     std::vector<std::vector<double>> psi_u;
diff --git a/source/module_esolver/lcao_others.cpp b/source/module_esolver/lcao_others.cpp
@@ -93,7 +93,7 @@ void ESolver_KS_LCAO<TK, TR>::others(UnitCell& ucell, const int istep)
                          PARAM.inp.test_atom_input);
 
     // (3) Periodic condition search for each grid.
-#ifndef __NEW_GINT
+#ifdef __OLD_GINT
     double dr_uniform = 0.001;
     std::vector<double> rcuts;
     std::vector<std::vector<double>> psi_u;
diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/veff_lcao.cpp b/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/veff_lcao.cpp
@@ -68,7 +68,7 @@ void Veff<OperatorLCAO<double, double>>::contributeHR()
     double* vr_eff1 = this->pot->get_effective_v(this->current_spin);
     double* vofk_eff1 = this->pot->get_effective_vofk(this->current_spin);
 
-#ifndef __NEW_GINT
+#ifdef __OLD_GINT
     if(XC_Functional::get_ked_flag())
     {
         Gint_inout inout(vr_eff1, vofk_eff1, Gint_Tools::job_type::vlocal_meta);
@@ -113,7 +113,7 @@ void Veff<OperatorLCAO<std::complex<double>, double>>::contributeHR()
     double* vr_eff1 = this->pot->get_effective_v(this->current_spin);
     double* vofk_eff1 = this->pot->get_effective_vofk(this->current_spin);
 
-#ifndef __NEW_GINT
+#ifdef __OLD_GINT
     // if you change the place of the following code,
     // rememeber to delete the #include
     if(XC_Functional::get_ked_flag())
@@ -155,7 +155,7 @@ void Veff<OperatorLCAO<std::complex<double>, std::complex<double>>>::contributeH
     ModuleBase::TITLE("Veff", "contributeHR");
     ModuleBase::timer::tick("Veff", "contributeHR");
 
-#ifndef __NEW_GINT
+#ifdef __OLD_GINT
     double* vr_eff1 = nullptr;
     double* vofk_eff1 = nullptr;
     for (int is = 0; is < 4; is++)
diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/veff_lcao.h b/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/veff_lcao.h
@@ -50,7 +50,7 @@ class Veff<OperatorLCAO<TK, TR>> : public OperatorLCAO<TK, TR>
         this->cal_type = calculation_type::lcao_gint;
 
         this->initialize_HR(ucell_in, GridD_in);
-#ifndef __NEW_GINT
+#ifdef __OLD_GINT
         GK_in->initialize_pvpR(*ucell_in, GridD_in, nspin);
 #endif
     }
@@ -71,7 +71,7 @@ class Veff<OperatorLCAO<TK, TR>> : public OperatorLCAO<TK, TR>
     {
         this->cal_type = calculation_type::lcao_gint;
         this->initialize_HR(ucell_in, GridD_in);
-#ifndef __NEW_GINT
+#ifdef __OLD_GINT
         GG_in->initialize_pvpR(*ucell_in, GridD_in, nspin);
 #endif
     }
diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/pulay_force_stress_gint.hpp b/source/module_hamilt_lcao/hamilt_lcaodft/pulay_force_stress_gint.hpp
@@ -20,7 +20,7 @@ namespace PulayForceStress
     {
         const int nspin = PARAM.inp.nspin;
 
-#ifndef __NEW_GINT
+#ifdef __OLD_GINT
         if (set_dmr_gint) { gint.transfer_DM2DtoGrid(dm.get_DMR_vector()); }    // 2d block to grid
         for (int is = 0; is < nspin; ++is)
         {
diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/spar_dh.cpp b/source/module_hamilt_lcao/hamilt_lcaodft/spar_dh.cpp
@@ -109,7 +109,7 @@ void sparse_format::cal_dH(const UnitCell& ucell,
 
     if(PARAM.inp.nspin==2)
     {
-#ifndef __NEW_GINT
+#ifdef __OLD_GINT
         gint_k.allocate_pvdpR();
         // note: some MPI process will not have grids when MPI cores are too
         // many, v_eff in these processes are empty
diff --git a/source/module_hamilt_lcao/module_gint/CMakeLists.txt b/source/module_hamilt_lcao/module_gint/CMakeLists.txt
@@ -29,7 +29,7 @@ list(APPEND objects
     init_orb.cpp
 )
 
-if(NEW_GINT)
+if(NOT DEFINED OLD_GINT)
   list(APPEND objects
       temp_gint/biggrid_info.cpp
       temp_gint/big_grid.cpp
diff --git a/source/module_io/cal_ldos.cpp b/source/module_io/cal_ldos.cpp
@@ -60,7 +60,7 @@ void Cal_ldos<T>::cal_ldos_lcao(const elecstate::ElecStateLCAO<T>* pelec,
         }
 
     // calculate ldos
-#ifndef __NEW_GINT
+#ifdef __OLD_GINT
         ModuleBase::WARNING_QUIT("Cal_ldos::dm2ldos",
                                  "do not support old grid integral, please recompile with __NEW_GINT");
 #else
diff --git a/source/module_io/get_pchg_lcao.cpp b/source/module_io/get_pchg_lcao.cpp
@@ -106,7 +106,7 @@ void IState_Charge::begin(Gint_Gamma& gg,
 
             DM.init_DMR(GridD_in, ucell_in);
             DM.cal_DMR();
-#ifndef __NEW_GINT
+#ifdef __OLD_GINT
             gg.initialize_pvpR(*ucell_in, GridD_in, PARAM.inp.nspin);
             gg.transfer_DM2DtoGrid(DM.get_DMR_vector());
             Gint_inout inout(rho, Gint_Tools::job_type::rho, PARAM.inp.nspin);
@@ -237,7 +237,7 @@ void IState_Charge::begin(Gint_k& gk,
 
                     DM.init_DMR(GridD_in, ucell_in);
                     DM.cal_DMR(ik);
-#ifndef __NEW_GINT
+#ifdef __OLD_GINT
                     gk.initialize_pvpR(*ucell_in, GridD_in, PARAM.inp.nspin);
                     gk.transfer_DM2DtoGrid(DM.get_DMR_vector());
                     Gint_inout inout(rho, Gint_Tools::job_type::rho, PARAM.inp.nspin);
@@ -288,7 +288,7 @@ void IState_Charge::begin(Gint_k& gk,
 
                 DM.init_DMR(GridD_in, ucell_in);
                 DM.cal_DMR();
-#ifndef __NEW_GINT
+#ifdef __OLD_GINT
                 gk.initialize_pvpR(*ucell_in, GridD_in, PARAM.inp.nspin);
                 gk.transfer_DM2DtoGrid(DM.get_DMR_vector());
                 Gint_inout inout(rho, Gint_Tools::job_type::rho, PARAM.inp.nspin);
diff --git a/source/module_io/get_wf_lcao.cpp b/source/module_io/get_wf_lcao.cpp
@@ -10,7 +10,7 @@
 #include "module_io/write_wfc_r.h"
 #include "module_parameter/parameter.h"
 
-#ifdef __NEW_GINT
+#ifndef __OLD_GINT
 #include "module_hamilt_lcao/module_gint/temp_gint/gint_env_gamma.h"
 #include "module_hamilt_lcao/module_gint/temp_gint/gint_env_k.h"
 #endif
@@ -49,7 +49,7 @@ void Get_wf_lcao::begin(const UnitCell& ucell,
     int fermi_band = 0;
     prepare_get_wf(GlobalV::ofs_running, nelec, fermi_band);
 
-#ifndef __NEW_GINT
+#ifdef __OLD_GINT
     // allocate grid wave functions for gamma_only
     std::vector<double**> wfc_gamma_grid(nspin);
     for (int is = 0; is < nspin; ++is)
@@ -68,7 +68,7 @@ void Get_wf_lcao::begin(const UnitCell& ucell,
     // if (out_wfc_pw || out_wfc_r)
     psi_g.resize(nspin, nbands, kv.ngk[0]);
 
-#ifndef __NEW_GINT
+#ifdef __OLD_GINT
     const double mem_size = sizeof(double) * double(gg.gridt->lgd) * double(nbands) * double(nspin) / 1024.0 / 1024.0;
     ModuleBase::Memory::record("Get_wf_lcao::begin", mem_size);
     ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running, "On-the-fly memory consumption (MB)", mem_size);
@@ -95,7 +95,7 @@ void Get_wf_lcao::begin(const UnitCell& ucell,
     for (int is = 0; is < nspin; ++is)
     {
         psid->fix_k(is);
-#ifndef __NEW_GINT
+#ifdef __OLD_GINT
     #ifdef __MPI
         wfc_2d_to_grid(psid->get_pointer(), para_orb, wfc_gamma_grid[is], gg.gridt->trace_lo);
     #else
@@ -118,7 +118,7 @@ void Get_wf_lcao::begin(const UnitCell& ucell,
         {
             if (bands_picked_[ib])
             {
-            #ifndef __NEW_GINT
+            #ifdef __OLD_GINT
                 ModuleBase::GlobalFunc::ZEROS(pes_->charge->rho[is], pw_wfc->nrxx);
                 gg.cal_env(wfc_gamma_grid[is][ib], pes_->charge->rho[is], ucell);
             #else
@@ -173,7 +173,7 @@ void Get_wf_lcao::begin(const UnitCell& ucell,
     for (int is = 0; is < nspin; ++is)
     {
         psid->fix_k(is);
-#ifndef __NEW_GINT
+#ifdef __OLD_GINT
     #ifdef __MPI
         wfc_2d_to_grid(psid->get_pointer(), para_orb, wfc_gamma_grid[is], gg.gridt->trace_lo);
     #else
@@ -195,7 +195,7 @@ void Get_wf_lcao::begin(const UnitCell& ucell,
         {
             if (bands_picked_[ib])
             {
-#ifndef __NEW_GINT
+#ifdef __OLD_GINT
                 ModuleBase::GlobalFunc::ZEROS(pes_->charge->rho[is], pw_wfc->nrxx);
                 gg.cal_env(wfc_gamma_grid[is][ib], pes_->charge->rho[is], ucell);
 #else
@@ -241,7 +241,7 @@ void Get_wf_lcao::begin(const UnitCell& ucell,
 			GlobalV::RANK_IN_POOL, GlobalV::NPROC_IN_POOL, 
 			out_wfc_pw, PARAM.inp.ecutwfc, global_out_dir,psi_g, kv, pw_wfc, GlobalV::ofs_running);
 
-#ifndef __NEW_GINT
+#ifdef __OLD_GINT
     for (int is = 0; is < nspin; ++is)
     {
         for (int ib = 0; ib < nbands; ++ib)
@@ -282,7 +282,7 @@ void Get_wf_lcao::begin(const UnitCell& ucell,
     // allocate grid wave functions for multi-k
     const int nks = kv.get_nks();
     std::vector<std::complex<double>**> wfc_k_grid(nks);
-#ifndef __NEW_GINT
+#ifdef __OLD_GINT
     for (int ik = 0; ik < nks; ++ik)
     {
         wfc_k_grid[ik] = new std::complex<double>*[nbands];
@@ -327,7 +327,7 @@ void Get_wf_lcao::begin(const UnitCell& ucell,
         //  2d-to-grid conversion is unified into `wfc_2d_to_grid`.
         psi->fix_k(ik);
 
-#ifndef __NEW_GINT
+#ifdef __OLD_GINT
     #ifdef __MPI // need to deal with NSPIN=4 !!!!
         wfc_2d_to_grid(psi->get_pointer(), para_orb, wfc_k_grid[ik], gk.gridt->trace_lo);
     #else
@@ -348,7 +348,7 @@ void Get_wf_lcao::begin(const UnitCell& ucell,
         {
             if (bands_picked_[ib])
             {
-#ifndef __NEW_GINT
+#ifdef __OLD_GINT
                 ModuleBase::GlobalFunc::ZEROS(pes_->charge->rho[ispin],
                                               pw_wfc->nrxx); // terrible, you make changes on another instance's data???
 
@@ -458,7 +458,7 @@ void Get_wf_lcao::begin(const UnitCell& ucell,
             }
         }
     }
-#ifndef __NEW_GINT
+#ifdef __OLD_GINT
     for (int ik = 0; ik < nks; ++ik)
     {
         for (int ib = 0; ib < nbands; ++ib)
diff --git a/source/module_lr/esolver_lrtd_lcao.cpp b/source/module_lr/esolver_lrtd_lcao.cpp
@@ -397,7 +397,7 @@ LR::ESolver_LR<T, TR>::ESolver_LR(const Input_para& inp, UnitCell& ucell) : inpu
     this->gint_->gridt = &this->gt_;
 
     // (3) Periodic condition search for each grid.
-#ifndef __NEW_GINT
+#ifdef __OLD_GINT
     double dr_uniform = 0.001;
     std::vector<double> rcuts;
     std::vector<std::vector<double>> psi_u;
diff --git a/source/module_lr/esolver_lrtd_lcao.h b/source/module_lr/esolver_lrtd_lcao.h
@@ -35,7 +35,7 @@ namespace LR
         ESolver_LR(const Input_para& inp, UnitCell& ucell);
         ~ESolver_LR() {
             delete this->psi_ks;
-#ifdef __NEW_GINT
+#ifndef __OLD_GINT
             ModuleGint::Gint::set_gint_info(nullptr);
 #endif
         }
diff --git a/source/module_lr/lr_spectrum.cpp b/source/module_lr/lr_spectrum.cpp
@@ -35,7 +35,7 @@ elecstate::DensityMatrix<T, T> LR::LR_Spectrum<T>::cal_transition_density_matrix
     return DM_trans;
 }
 
-#ifndef __NEW_GINT
+#ifdef __OLD_GINT
 template<typename T>
 void LR::LR_Spectrum<T>::cal_gint_rho(double** rho, const int& nrxx)
 {
@@ -65,7 +65,7 @@ ModuleBase::Vector3<double> LR::LR_Spectrum<double>::cal_transition_dipole_istat
         // 2. transition density
         double** rho_trans;
         LR_Util::_allocate_2order_nested_ptr(rho_trans, 1, this->rho_basis.nrxx);
-#ifndef __NEW_GINT
+#ifdef __OLD_GINT
         this->gint->transfer_DM2DtoGrid({ DM_trans.get_DMR_vector().at(is) });
         this->cal_gint_rho(rho_trans, this->rho_basis.nrxx);
 #else
@@ -115,7 +115,7 @@ ModuleBase::Vector3<std::complex<double>> LR::LR_Spectrum<std::complex<double>>:
 
         // real part
         LR_Util::get_DMR_real_imag_part(DM_trans, DM_trans_real_imag, ucell.nat, 'R');
-#ifndef __NEW_GINT
+#ifdef __OLD_GINT
         this->gint->transfer_DM2DtoGrid(DM_trans_real_imag.get_DMR_vector());
         this->cal_gint_rho(rho_trans_real, this->rho_basis.nrxx);
 #else
@@ -126,7 +126,7 @@ ModuleBase::Vector3<std::complex<double>> LR::LR_Spectrum<std::complex<double>>:
 
         // imag part
         LR_Util::get_DMR_real_imag_part(DM_trans, DM_trans_real_imag, ucell.nat, 'I');
-#ifndef __NEW_GINT
+#ifdef __OLD_GINT
         this->gint->transfer_DM2DtoGrid(DM_trans_real_imag.get_DMR_vector());
         this->cal_gint_rho(rho_trans_imag, this->rho_basis.nrxx);
 #else
diff --git a/source/module_lr/operator_casida/operator_lr_hxc.cpp b/source/module_lr/operator_casida/operator_lr_hxc.cpp
@@ -63,7 +63,7 @@ namespace LR
         const int& nrxx = this->pot.lock()->nrxx;
         LR_Util::_allocate_2order_nested_ptr(rho_trans, 1, nrxx); // currently gint_kernel_rho uses PARAM.inp.nspin, it needs refactor
         ModuleBase::GlobalFunc::ZEROS(rho_trans[0], nrxx);
-#ifndef __NEW_GINT
+#ifdef __OLD_GINT
         this->gint->transfer_DM2DtoGrid(this->DM_trans->get_DMR_vector());     // 2d block to grid
         Gint_inout inout_rho(rho_trans, Gint_Tools::job_type::rho, 1, false);
         this->gint->cal_gint(&inout_rho);
@@ -78,7 +78,7 @@ namespace LR
 
         // 4. V^{Hxc}_{\mu,\nu}=\int{dr} \phi_\mu(r) v_{Hxc}(r) \phi_\mu(r)
         this->hR->set_zero();   // clear hR for each bands
-#ifndef __NEW_GINT
+#ifdef __OLD_GINT
         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);
@@ -112,7 +112,7 @@ namespace LR
 
                 LR_Util::_allocate_2order_nested_ptr(rho_trans, 1, nrxx); // nspin=1 for transition density
                 ModuleBase::GlobalFunc::ZEROS(rho_trans[0], nrxx);
-#ifndef __NEW_GINT
+#ifdef __OLD_GINT
                 this->gint->transfer_DM2DtoGrid(DM_trans_real_imag.get_DMR_vector());
                 // LR_Util::print_HR(*this->gint->get_DMRGint()[0], this->ucell.nat, "DMR(grid, real)");
                 Gint_inout inout_rho(rho_trans, Gint_Tools::job_type::rho, 1, false);
@@ -131,7 +131,7 @@ namespace LR
 
                 // 4. V^{Hxc}_{\mu,\nu}=\int{dr} \phi_\mu(r) v_{Hxc}(r) \phi_\mu(r)
                 HR_real_imag.set_zero();
-#ifndef __NEW_GINT
+#ifdef __OLD_GINT
                 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);
diff --git a/source/module_rdmft/rdmft_tools.cpp b/source/module_rdmft/rdmft_tools.cpp
diff --git a/source/module_rdmft/rdmft_tools.h b/source/module_rdmft/rdmft_tools.h
diff --git a/source/module_rdmft/update_state_rdmft.cpp b/source/module_rdmft/update_state_rdmft.cpp

Original file line number	Diff line number	Diff line change
`@@ -16,7 +16,7 @@ void ElecStateLCAO<std::complex<double>>::cal_tau(const psi::Psi<std::complex<do`
`16`	`16`	`{`
`17`	`17`	`ModuleBase::GlobalFunc::ZEROS(this->charge->kin_r[is], this->charge->nrxx);`
`18`	`18`	`}`
`19`		`-#ifndef __NEW_GINT`
	`19`	`+#ifdef __OLD_GINT`
`20`	`20`	`Gint_inout inout1(this->charge->kin_r, Gint_Tools::job_type::tau, PARAM.inp.nspin);`
`21`	`21`	`this->gint_k->cal_gint(&inout1);`
`22`	`22`	`#else`
`@@ -36,7 +36,7 @@ void ElecStateLCAO<double>::cal_tau(const psi::Psi<double>& psi)`
`36`	`36`	`{`
`37`	`37`	`ModuleBase::GlobalFunc::ZEROS(this->charge->kin_r[is], this->charge->nrxx);`
`38`	`38`	`}`
`39`		`-#ifndef __NEW_GINT`
	`39`	`+#ifdef __OLD_GINT`
`40`	`40`	`Gint_inout inout1(this->charge->kin_r, Gint_Tools::job_type::tau, PARAM.inp.nspin);`
`41`	`41`	`this->gint_gamma->cal_gint(&inout1);`
`42`	`42`	`#else`
Original file line number	Diff line number	Diff line change
`@@ -94,7 +94,7 @@ ESolver_KS_LCAO<TK, TR>::ESolver_KS_LCAO()`
`94`	`94`	`template <typename TK, typename TR>`
`95`	`95`	`ESolver_KS_LCAO<TK, TR>::~ESolver_KS_LCAO()`
`96`	`96`	`{`
`97`		`-#ifdef __NEW_GINT`
	`97`	`+#ifndef __OLD_GINT`
`98`	`98`	`// release gint_info`
`99`	`99`	`ModuleGint::Gint::set_gint_info(nullptr);`
`100`	`100`	`#endif`
Original file line number	Diff line number	Diff line change
`@@ -50,7 +50,7 @@ class Veff<OperatorLCAO<TK, TR>> : public OperatorLCAO<TK, TR>`
`50`	`50`	`this->cal_type = calculation_type::lcao_gint;`
`51`	`51`
`52`	`52`	`this->initialize_HR(ucell_in, GridD_in);`
`53`		`-#ifndef __NEW_GINT`
	`53`	`+#ifdef __OLD_GINT`
`54`	`54`	`GK_in->initialize_pvpR(*ucell_in, GridD_in, nspin);`
`55`	`55`	`#endif`
`56`	`56`	`}`
`@@ -71,7 +71,7 @@ class Veff<OperatorLCAO<TK, TR>> : public OperatorLCAO<TK, TR>`
`71`	`71`	`{`
`72`	`72`	`this->cal_type = calculation_type::lcao_gint;`
`73`	`73`	`this->initialize_HR(ucell_in, GridD_in);`
`74`		`-#ifndef __NEW_GINT`
	`74`	`+#ifdef __OLD_GINT`
`75`	`75`	`GG_in->initialize_pvpR(*ucell_in, GridD_in, nspin);`
`76`	`76`	`#endif`
`77`	`77`	`}`
Original file line number	Diff line number	Diff line change
`@@ -20,7 +20,7 @@ namespace PulayForceStress`
`20`	`20`	`{`
`21`	`21`	`const int nspin = PARAM.inp.nspin;`
`22`	`22`
`23`		`-#ifndef __NEW_GINT`
	`23`	`+#ifdef __OLD_GINT`
`24`	`24`	`if (set_dmr_gint) { gint.transfer_DM2DtoGrid(dm.get_DMR_vector()); } // 2d block to grid`
`25`	`25`	`for (int is = 0; is < nspin; ++is)`
`26`	`26`	`{`
Original file line number	Diff line number	Diff line change
`@@ -109,7 +109,7 @@ void sparse_format::cal_dH(const UnitCell& ucell,`
`109`	`109`
`110`	`110`	`if(PARAM.inp.nspin==2)`
`111`	`111`	`{`
`112`		`-#ifndef __NEW_GINT`
	`112`	`+#ifdef __OLD_GINT`
`113`	`113`	`gint_k.allocate_pvdpR();`
`114`	`114`	`// note: some MPI process will not have grids when MPI cores are too`
`115`	`115`	`// many, v_eff in these processes are empty`