change ucell in module_io/td_current_io.cpp

Author: A-006

source/module_esolver/esolver_ks_lcao_tddft.cpp

@@ -357,7 +357,8 @@ void ESolver_KS_LCAO_TDDFT::after_scf(UnitCell& ucell, const int istep)
         elecstate::DensityMatrix<std::complex<double>, double>* tmp_DM
             = dynamic_cast<elecstate::ElecStateLCAO<std::complex<double>>*>(this->pelec)->get_DM();
 
-        ModuleIO::write_current(istep,
+        ModuleIO::write_current(ucell,
+                                istep,
                                 this->psi,
                                 pelec,
                                 kv,

source/module_io/td_current_io.cpp

@@ -117,7 +117,8 @@ void ModuleIO::cal_tmp_DM(elecstate::DensityMatrix<std::complex<double>, double>
     ModuleBase::timer::tick("ModuleIO", "cal_tmp_DM");
 }
 
-void ModuleIO::write_current(const int istep,
+void ModuleIO::write_current(const UnitCell& ucell,
+                             const int istep,
                              const psi::Psi<std::complex<double>>* psi,
                              const elecstate::ElecState* pelec,
                              const K_Vectors& kv,
@@ -133,7 +134,7 @@ void ModuleIO::write_current(const int istep,
     std::vector<hamilt::HContainer<std::complex<double>>*> current_term = {nullptr, nullptr, nullptr};
     if (!TD_Velocity::tddft_velocity)
     {
-        cal_current = new TD_current(&GlobalC::ucell, &GlobalC::GridD, pv, orb, intor);
+        cal_current = new TD_current(&ucell, &GlobalC::GridD, pv, orb, intor);
         cal_current->calculate_vcomm_r();
         cal_current->calculate_grad_term();
         for (int dir = 0; dir < 3; dir++)
@@ -163,8 +164,8 @@ void ModuleIO::write_current(const int istep,
     elecstate::cal_dm_psi(DM_real.get_paraV_pointer(), pelec->wg, psi[0], DM_real);
 
     // init DMR
-    DM_real.init_DMR(ra, &GlobalC::ucell);
-    DM_imag.init_DMR(ra, &GlobalC::ucell);
+    DM_real.init_DMR(ra, &ucell);
+    DM_imag.init_DMR(ra, &ucell);
 
     int nks = DM_real.get_DMK_nks();
     if (PARAM.inp.nspin == 2)
@@ -197,27 +198,27 @@ void ModuleIO::write_current(const int istep,
 #ifdef _OPENMP
 #pragma omp for schedule(dynamic)
 #endif
-                for (int iat = 0; iat < GlobalC::ucell.nat; iat++)
+                for (int iat = 0; iat < ucell.nat; iat++)
                 {
-                    const int T1 = GlobalC::ucell.iat2it[iat];
-                    Atom* atom1 = &GlobalC::ucell.atoms[T1];
-                    const int I1 = GlobalC::ucell.iat2ia[iat];
+                    const int T1 = ucell.iat2it[iat];
+                    Atom* atom1 = &ucell.atoms[T1];
+                    const int I1 = ucell.iat2ia[iat];
                     // get iat1
-                    int iat1 = GlobalC::ucell.itia2iat(T1, I1);
+                    int iat1 = ucell.itia2iat(T1, I1);
 
                     int irr = pv->nlocstart[iat];
-                    const int start1 = GlobalC::ucell.itiaiw2iwt(T1, I1, 0);
+                    const int start1 = ucell.itiaiw2iwt(T1, I1, 0);
                     for (int cb = 0; cb < ra.na_each[iat]; ++cb)
                     {
                         const int T2 = ra.info[iat][cb][3];
                         const int I2 = ra.info[iat][cb][4];
 
-                        const int start2 = GlobalC::ucell.itiaiw2iwt(T2, I2, 0);
+                        const int start2 = ucell.itiaiw2iwt(T2, I2, 0);
 
-                        Atom* atom2 = &GlobalC::ucell.atoms[T2];
+                        Atom* atom2 = &ucell.atoms[T2];
 
                         // get iat2
-                        int iat2 = GlobalC::ucell.itia2iat(T2, I2);
+                        int iat2 = ucell.itia2iat(T2, I2);
                         double Rx = ra.info[iat][cb][0];
                         double Ry = ra.info[iat][cb][1];
                         double Rz = ra.info[iat][cb][2];

source/module_io/td_current_io.h

@@ -10,7 +10,8 @@ namespace ModuleIO
 {
 #ifdef __LCAO
 /// @brief func to output current, only used in tddft
-void write_current(const int istep,
+void write_current(const UnitCell& ucell,
+                   const int istep,
                    const psi::Psi<std::complex<double>>* psi,
                    const elecstate::ElecState* pelec,
                    const K_Vectors& kv,