restart from HexxR.csr produced by out_chg (#5586)

deepmodeling · Nov 24, 2024 · 2ba4117 · 2ba4117
1 parent 4ac1e8a
commit 2ba4117
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Showing 3 changed files with 28 additions and 4 deletions.
diff --git a/source/module_elecstate/module_charge/charge_init.cpp b/source/module_elecstate/module_charge/charge_init.cpp
@@ -157,7 +157,25 @@ void Charge::init_rho(elecstate::efermi& eferm_iout,
     {
         for (int is = 0; is < PARAM.inp.nspin; ++is)
         {
-            GlobalC::restart.load_disk("charge", is, this->nrxx, rho[is]);
+            try
+            {
+                GlobalC::restart.load_disk("charge", is, this->nrxx, rho[is]);
+            }
+            catch (const std::exception& e)
+            {
+                // try to load from the output of `out_chg` 
+                std::stringstream ssc;
+                ssc << PARAM.globalv.global_readin_dir << "SPIN" << is + 1 << "_CHG.cube";
+                if (ModuleIO::read_vdata_palgrid(GlobalC::Pgrid,
+                    (PARAM.inp.esolver_type == "sdft" ? GlobalV::RANK_IN_STOGROUP : GlobalV::MY_RANK),
+                    GlobalV::ofs_running,
+                    ssc.str(),
+                    this->rho[is],
+                    GlobalC::ucell.nat))
+                {
+                    GlobalV::ofs_running << " Read in the charge density: " << ssc.str() << std::endl;
+                }
+            }
         }
         GlobalC::restart.info_load.load_charge_finish = true;
     }

diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/op_exx_lcao.hpp b/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/op_exx_lcao.hpp
@@ -205,7 +205,7 @@ OperatorEXX<OperatorLCAO<TK, TR>>::OperatorEXX(HS_Matrix_K<TK>* hsk_in,
             else if (this->add_hexx_type == Add_Hexx_Type::R)
             {
                 // read in Hexx(R)
-                const std::string restart_HR_path = GlobalC::restart.folder + "HexxR" + std::to_string(GlobalV::MY_RANK);
+                const std::string restart_HR_path = PARAM.globalv.global_readin_dir + "HexxR" + std::to_string(GlobalV::MY_RANK);
                 bool all_exist = true;
                 for (int is = 0; is < PARAM.inp.nspin; ++is)
                 {

diff --git a/source/module_ri/Exx_LRI_interface.hpp b/source/module_ri/Exx_LRI_interface.hpp
@@ -141,8 +141,14 @@ void Exx_LRI_Interface<T, Tdata>::exx_hamilt2density(elecstate::ElecState& elec,
         if (GlobalC::restart.info_load.load_H_finish && !GlobalC::restart.info_load.restart_exx
             && this->two_level_step == 0 && iter == 1)
         {
-            if (GlobalV::MY_RANK == 0) {GlobalC::restart.load_disk("Eexx", 0, 1, &this->exx_ptr->Eexx);
-}
+            if (GlobalV::MY_RANK == 0)
+            {
+                try { GlobalC::restart.load_disk("Eexx", 0, 1, &this->exx_ptr->Eexx); }
+                catch (const std::exception& e)
+                {
+                    std::cout << "WARNING: Cannot read Eexx from disk, the energy of the 1st loop will be wrong, sbut it does not influence the subsequent loops." << std::endl;
+                }
+            }
             Parallel_Common::bcast_double(this->exx_ptr->Eexx);
             this->exx_ptr->Eexx /= GlobalC::exx_info.info_global.hybrid_alpha;
         }