fix memory leak (#6515)

Author: dzzz2001

source/source_lcao/module_gint/gint_old.cpp

@@ -264,11 +264,11 @@ void Gint::transfer_DM2DtoGrid(std::vector<hamilt::HContainer<double>*> DM2D) {
         for (int iat = 0; iat < ucell->nat; iat++) {
             iat2iwt[iat] = ucell->get_iat2iwt()[iat]/2;
         }
-        Parallel_Orbitals *pv = new Parallel_Orbitals();
-        pv->set(mg, ng, nb, blacs_ctxt);
-        pv->set_atomic_trace(iat2iwt.data(), ucell->nat, mg);
+        Parallel_Orbitals pv{};
+        pv.set(mg, ng, nb, blacs_ctxt);
+        pv.set_atomic_trace(iat2iwt.data(), ucell->nat, mg);
         auto ijr_info = DM2D[0]->get_ijr_info();
-        this-> dm2d_tmp = new hamilt::HContainer<double>(pv, nullptr, &ijr_info);
+        this-> dm2d_tmp = new hamilt::HContainer<double>(&pv, nullptr, &ijr_info);
         ModuleBase::Memory::record("Gint::dm2d_tmp", this->dm2d_tmp->get_memory_size());
         for (int is = 0; is < 4; is++){
             for (int iap = 0; iap < DM2D[0]->size_atom_pairs(); ++iap) {
@@ -290,6 +290,8 @@ void Gint::transfer_DM2DtoGrid(std::vector<hamilt::HContainer<double>*> DM2D) {
             }
             hamilt::transferParallels2Serials( *(this->dm2d_tmp), this->DMRGint[is]);
         }
+        delete this->dm2d_tmp;
+        this->dm2d_tmp = nullptr;
 #else
         //this->DMRGint_full = DM2D[0];
 #endif

source/source_lcao/module_gint/temp_gint/gint_common.cpp

@@ -175,19 +175,19 @@ void transfer_dm_2d_to_gint(
         for (int iat = 0; iat < ucell->nat; iat++) {
             iat2iwt[iat] = ucell->get_iat2iwt()[iat]/2;
         }
-        Parallel_Orbitals *pv = new Parallel_Orbitals();
-        pv->set(mg, ng, nb, blacs_ctxt);
-        pv->set_atomic_trace(iat2iwt.data(), ucell->nat, mg);
+        Parallel_Orbitals pv{};
+        pv.set(mg, ng, nb, blacs_ctxt);
+        pv.set_atomic_trace(iat2iwt.data(), ucell->nat, mg);
         auto ijr_info = dm[0]->get_ijr_info();
-        HContainer<T>* dm2d_tmp = new hamilt::HContainer<T>(pv, nullptr, &ijr_info);
+        HContainer<T> dm2d_tmp(&pv, nullptr, &ijr_info);
          for (int is = 0; is < 4; is++){
             for (int iap = 0; iap < dm[0]->size_atom_pairs(); ++iap) {
                 auto& ap = dm[0]->get_atom_pair(iap);
                 int iat1 = ap.get_atom_i();
                 int iat2 = ap.get_atom_j();
                 for (int ir = 0; ir < ap.get_R_size(); ++ir) {
                     const ModuleBase::Vector3<int> r_index = ap.get_R_index(ir);
-                    T* matrix_out = dm2d_tmp -> find_matrix(iat1, iat2, r_index)->get_pointer();
+                    T* matrix_out = dm2d_tmp.find_matrix(iat1, iat2, r_index)->get_pointer();
                     T* matrix_in = ap.get_pointer(ir);
                     for (int irow = 0; irow < ap.get_row_size()/2; irow ++) {
                         for (int icol = 0; icol < ap.get_col_size()/2; icol ++) {
@@ -198,7 +198,7 @@ void transfer_dm_2d_to_gint(
                     }
                 }
             }
-            hamilt::transferParallels2Serials( *dm2d_tmp, &dm_gint[is]);
+            hamilt::transferParallels2Serials(dm2d_tmp, &dm_gint[is]);
         }
 #else
         //HContainer<T>& dm_full = *(dm[0]);