Skip to content

Fix(deltaspin): memory leak error of deltaspin for nspin=4 #7978

New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Merged
mohanchen merged 1 commit into from
Sep 17, 2026
Merged

Fix(deltaspin): memory leak error of deltaspin for nspin=4 #7978

Changes from all commits
Commits
Show all changes
1 commit
Select commit
File filter

Filter by extension

Filter by extension
Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
13 changes: 13 additions & 0 deletions source/source_lcao/module_operator_lcao/dspin_lcao.cpp
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -228,8 +228,21 @@ void hamilt::DeltaSpin<hamilt::OperatorLCAO<TK, TR>>::cal_pre_HR()
}
this->paraV = this->hR->get_paraV();
ModuleBase::timer::start("DeltaSpin", "cal_pre_HR");
// Reset the caches from a possible previous initialization:
// pre_hr holds raw HContainer pointers, so clear() alone would leak them,
// and stale B_I_data would survive for atoms that are no longer constrained.
for (auto& hr : this->pre_hr)
{
delete hr;
}
this->pre_hr.clear();
this->pre_hr.resize(this->ucell->nat, nullptr);
for (auto& b : this->B_I_data)
{
b.clear();
}
this->B_I_data.clear();
this->B_I_data.resize(this->ucell->nat);

const int npol = this->ucell->get_npol();
size_t memory_cost = 0;
Expand Down
Loading