Skip to content

Memory Optimization for Hcontainer Class in Parallel Execution #6459

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

Closed
wants to merge 3 commits into from
Closed

Memory Optimization for Hcontainer Class in Parallel Execution #6459

Show file tree
Hide file tree
Changes from 2 commits
Commits
Show all changes
3 commits
Select commit Hold shift + click to select a range
7d4fe5a
delete tem Hcontainer to reduce memory usage
zgn-26714 Aug 21, 2025
b5a0f8f
delete hr_gint_full_ to reduce memory usage
zgn-26714 Aug 26, 2025
a9cc5c6
fix parallel bug and Simplify the computational code
zgn-26714 Aug 31, 2025
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
2 changes: 1 addition & 1 deletion source/source_lcao/module_gint/gint.h
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -265,7 +265,7 @@ class Gint {
std::vector<hamilt::HContainer<double>*> DMRGint;

//! tmp tools used in transfer_DM2DtoGrid
hamilt::HContainer<double>* DMRGint_full = nullptr;
hamilt::HContainer<double>* DM2D_tmp = nullptr;

std::vector<hamilt::HContainer<double>> pvdpRx_reduced;
std::vector<hamilt::HContainer<double>> pvdpRy_reduced;
Expand Down
100 changes: 60 additions & 40 deletions source/source_lcao/module_gint/gint_old.cpp
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -33,7 +33,7 @@ Gint::~Gint() {
delete this->hRGint_tmp[is];
}
#ifdef __MPI
delete this->DMRGint_full;
delete this->DM2D_tmp;
#endif
}

Expand Down Expand Up @@ -171,10 +171,9 @@ void Gint::initialize_pvpR(const UnitCell& ucell_in, const Grid_Driver* gd, cons
this->hRGint_tmp[is] = new hamilt::HContainer<double>(ucell_in.nat);
}
#ifdef __MPI
if (this->DMRGint_full != nullptr) {
delete this->DMRGint_full;
if (this->DM2D_tmp != nullptr) {
delete this->DM2D_tmp;
}
this->DMRGint_full = new hamilt::HContainer<double>(ucell_in.nat);
#endif
}

Expand Down Expand Up @@ -210,12 +209,6 @@ void Gint::initialize_pvpR(const UnitCell& ucell_in, const Grid_Driver* gd, cons
ModuleBase::Memory::record("Gint::DMRGint",
this->DMRGint[0]->get_memory_size()
* this->DMRGint.size()*nspin);
#ifdef __MPI
this->DMRGint_full->insert_ijrs(this->gridt->get_ijr_info(), ucell_in, npol);
this->DMRGint_full->allocate(nullptr, true);
ModuleBase::Memory::record("Gint::DMRGint_full",
this->DMRGint_full->get_memory_size());
#endif
}
}

Expand All @@ -231,9 +224,7 @@ void Gint::reset_DMRGint(const int& nspin)
{
for (auto& d : this->DMRGint) { d->allocate(nullptr, false); }
#ifdef __MPI
delete this->DMRGint_full;
this->DMRGint_full = new hamilt::HContainer<double>(*this->hRGint);
this->DMRGint_full->allocate(nullptr, false);
delete this->DM2D_tmp;
#endif
}
}
Expand Down Expand Up @@ -262,37 +253,66 @@ void Gint::transfer_DM2DtoGrid(std::vector<hamilt::HContainer<double>*> DM2D) {
} else // NSPIN=4 case
{
#ifdef __MPI
hamilt::transferParallels2Serials(*DM2D[0], this->DMRGint_full);
#else
this->DMRGint_full = DM2D[0];
#endif
std::vector<double*> tmp_pointer(4, nullptr);
for (int iap = 0; iap < this->DMRGint_full->size_atom_pairs(); ++iap) {
auto& ap = this->DMRGint_full->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);
for (int is = 0; is < 4; is++) {
tmp_pointer[is] = this->DMRGint[is]
->find_matrix(iat1, iat2, r_index)
->get_pointer();
}
double* data_full = ap.get_pointer(ir);
for (int irow = 0; irow < ap.get_row_size(); irow += 2) {
for (int icol = 0; icol < ap.get_col_size(); icol += 2) {
*(tmp_pointer[0])++ = data_full[icol];
*(tmp_pointer[1])++ = data_full[icol + 1];
}
data_full += ap.get_col_size();
for (int icol = 0; icol < ap.get_col_size(); icol += 2) {
*(tmp_pointer[2])++ = data_full[icol];
*(tmp_pointer[3])++ = data_full[icol + 1];
int mg = DM2D[0]->get_paraV()->get_global_row_size()/2;
int ng = DM2D[0]->get_paraV()->get_global_col_size()/2;
int nb = DM2D[0]->get_paraV()->get_block_size()/2;
int blacs_ctxt = DM2D[0]->get_paraV()->blacs_ctxt;
int *iat2iwt = new int[ucell->nat];
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, ucell->nat, mg);
auto ijr_info = DM2D[0]->get_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) {
auto& ap = DM2D[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);
double* tmp_pointer = this -> DM2D_tmp -> find_matrix(iat1, iat2, r_index)->get_pointer();
double* data_full = ap.get_pointer(ir);
for (int irow = 0; irow < ap.get_row_size(); irow += 2) {
switch (is) {//todo: It can be written more compactly
case 0:
for (int icol = 0; icol < ap.get_col_size(); icol += 2) {
*(tmp_pointer)++ = data_full[icol];
}
data_full += ap.get_col_size() * 2;
break;
case 1:
for (int icol = 0; icol < ap.get_col_size(); icol += 2) {
*(tmp_pointer)++ = data_full[icol + 1];
}
data_full += ap.get_col_size() * 2;
break;
case 2:
data_full += ap.get_col_size();
for (int icol = 0; icol < ap.get_col_size(); icol += 2) {
*(tmp_pointer)++ = data_full[icol];
}
data_full += ap.get_col_size();
break;
case 3:
data_full += ap.get_col_size();
for (int icol = 0; icol < ap.get_col_size(); icol += 2) {
*(tmp_pointer)++ = data_full[icol + 1];
}
data_full += ap.get_col_size();
break;
}
}
data_full += ap.get_col_size();
}
}
hamilt::transferParallels2Serials( *(this->DM2D_tmp), this->DMRGint[is]);
}
#else
//this->DMRGint_full = DM2D[0];
#endif
}
ModuleBase::timer::tick("Gint", "transfer_DMR");
}
Loading
Loading