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Fix: fix memory leak in gint module #6515

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Merged
mohanchen merged 2 commits into from
Sep 20, 2025
Merged

Fix: fix memory leak in gint module #6515

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7eebf2f
fix memory leak
dzzz2001 Sep 19, 2025
4fb81d9
Merge branch 'develop' into fix-mem-leak
dzzz2001 Sep 19, 2025
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10 changes: 6 additions & 4 deletions source/source_lcao/module_gint/gint_old.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -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) {
Expand All @@ -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
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12 changes: 6 additions & 6 deletions source/source_lcao/module_gint/temp_gint/gint_common.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -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 ++) {
Expand All @@ -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]);
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