fix bug in lr-tddft

Author: abacus_fixer

source/source_esolver/esolver_lr_lcao_tddft.cpp

@@ -332,6 +332,10 @@ void ModuleESolver::ESolver_LR<T, TR>::initialize_from_ks_(ModuleESolver::ESolve
             if (xc_kernel == "hf") { exx_info.info_global.ccp_type = Conv_Coulomb_Pot_K::Ccp_Type::Hf; }
             else if (xc_kernel == "hse") { exx_info.info_global.ccp_type = Conv_Coulomb_Pot_K::Ccp_Type::Erfc; }
             exx_info.sync_from_global();
+            // populate ABFs/JLE file lists from UnitCell; keep in sync with Exx_NAO::init
+            exx_info.info_ri.files_abfs = ucell.abfs_orbital_files;
+            exx_info.info_opt_abfs.files_abfs = ucell.abfs_orbital_files;
+            exx_info.info_opt_abfs.files_jles = ucell.jle_orbital_files;
             this->exx_lri = std::make_shared<Exx_LRI<T>>(exx_info.info_ri);
             this->exx_lri->init(MPI_COMM_WORLD, ucell,this->kv, ks_sol.orb_);
             this->exx_lri->cal_exx_ions(ucell,this->inp_->out_ri_cv);
@@ -475,6 +479,11 @@ void ModuleESolver::ESolver_LR<T, TR>::initialize_from_unitcell_(UnitCell& ucell
         // set ccp_type according to the xc_kernel
         if (xc_kernel == "hf") { exx_info.info_global.ccp_type = Conv_Coulomb_Pot_K::Ccp_Type::Hf; }
         else if (xc_kernel == "hse") { exx_info.info_global.ccp_type = Conv_Coulomb_Pot_K::Ccp_Type::Erfc; }
+        exx_info.sync_from_global();
+        // populate ABFs/JLE file lists from UnitCell; keep in sync with Exx_NAO::init
+        exx_info.info_ri.files_abfs = ucell.abfs_orbital_files;
+        exx_info.info_opt_abfs.files_abfs = ucell.abfs_orbital_files;
+        exx_info.info_opt_abfs.files_jles = ucell.jle_orbital_files;
         this->exx_lri = std::make_shared<Exx_LRI<T>>(exx_info.info_ri);
         this->exx_lri->init(MPI_COMM_WORLD, ucell,this->kv, orb);
         this->exx_lri->cal_exx_ions(ucell,this->inp_->out_ri_cv);