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Removed the temporary variable hr_Gint_full_ when transitioning from 2D block parallelism to serial in Hcontainer (develop) #6510

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Merged
dyzheng merged 17 commits into from
Sep 30, 2025
Merged

Removed the temporary variable hr_Gint_full_ when transitioning from 2D block parallelism to serial in Hcontainer (develop) #6510

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7d4fe5a
delete tem Hcontainer to reduce memory usage
zgn-26714 Aug 21, 2025
e6a1983
simplify the compute code
zgn-26714 Sep 6, 2025
3e883d7
Merge branch 'develop' into dev-1
zgn-26714 Sep 9, 2025
6d2c711
change DM2D_tmp to dm2d_tmp, use vector instead of new
zgn-26714 Sep 11, 2025
1f3488e
Merge branch 'dev-1' of https://github.com/zgn-26714/abacus-develop i…
zgn-26714 Sep 11, 2025
6daf2de
delete hr_gint_full_ to reduce memory
zgn-26714 Sep 16, 2025
b822832
add serial code
zgn-26714 Sep 16, 2025
6353cf4
fix bug
zgn-26714 Sep 16, 2025
4c3e0e2
Merge branch 'develop' into dev-1
zgn-26714 Sep 16, 2025
6dd0e6d
fix a not declare bug
zgn-26714 Sep 16, 2025
237738a
Merge branch 'dev-1' of https://github.com/zgn-26714/abacus-develop i…
zgn-26714 Sep 16, 2025
a2f7ea7
fix serial bug
zgn-26714 Sep 16, 2025
57a3d2a
Fix the issue of not resetting to zero in the loop
zgn-26714 Sep 24, 2025
9e5acd8
Merge branch 'develop' into dev-1
zgn-26714 Sep 24, 2025
f8e85bd
resolve confilct
zgn-26714 Sep 24, 2025
d6d8006
resolve confilct
zgn-26714 Sep 24, 2025
9f7febc
Change the names to comply with the conventions
zgn-26714 Sep 27, 2025
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6 changes: 3 additions & 3 deletions source/source_estate/elecstate_lcao.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -35,7 +35,7 @@ void ElecStateLCAO<std::complex<double>>::psiToRho(const psi::Psi<std::complex<d

ModuleBase::GlobalFunc::NOTE("Calculate the charge on real space grid!");
#ifdef __OLD_GINT
this->gint_k->transfer_DM2DtoGrid(this->DM->get_DMR_vector()); // transfer DM2D to DM_grid in gint
this->gint_k->transfer_DM2DtoGrid(this->DM->get_DMR_vector()); // transfer dm2d to DM_grid in gint
Gint_inout inout(this->charge->rho, Gint_Tools::job_type::rho, PARAM.inp.nspin);
this->gint_k->cal_gint(&inout);
#else
Expand Down Expand Up @@ -72,7 +72,7 @@ void ElecStateLCAO<double>::psiToRho(const psi::Psi<double>& psi)
ModuleBase::GlobalFunc::NOTE("Calculate the charge on real space grid!");

#ifdef __OLD_GINT
this->gint_gamma->transfer_DM2DtoGrid(this->DM->get_DMR_vector()); // transfer DM2D to DM_grid in gint
this->gint_gamma->transfer_DM2DtoGrid(this->DM->get_DMR_vector()); // transfer dm2d to DM_grid in gint
Gint_inout inout(this->charge->rho, Gint_Tools::job_type::rho, PARAM.inp.nspin);
this->gint_gamma->cal_gint(&inout);
#else
Expand Down Expand Up @@ -140,7 +140,7 @@ void ElecStateLCAO<double>::dmToRho(std::vector<double*> pexsi_DM, std::vector<d

ModuleBase::GlobalFunc::NOTE("Calculate the charge on real space grid!");
#ifdef __OLD_GINT
this->gint_gamma->transfer_DM2DtoGrid(this->DM->get_DMR_vector()); // transfer DM2D to DM_grid in gint
this->gint_gamma->transfer_DM2DtoGrid(this->DM->get_DMR_vector()); // transfer dm2d to DM_grid in gint
Gint_inout inout(this->charge->rho, Gint_Tools::job_type::rho, PARAM.inp.nspin);
this->gint_gamma->cal_gint(&inout);
#else
Expand Down
10 changes: 5 additions & 5 deletions source/source_lcao/module_gint/gint.h
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Original file line number Diff line number Diff line change
Expand Up @@ -26,7 +26,7 @@ class Gint {

hamilt::HContainer<double>* get_hRGint() const { return hRGint; }

std::vector<hamilt::HContainer<double>*> get_DMRGint() const { return DMRGint; }
std::vector<hamilt::HContainer<double>*> get_DMRGint() const { return dmr_gint; }

int get_ncxyz() const { return ncxyz; }

Expand Down Expand Up @@ -58,14 +58,14 @@ class Gint {
void initialize_pvpR(const UnitCell& unitcell, const Grid_Driver* gd, const int& nspin);

/**
* @brief resize DMRGint to nspin and reallocate the memory
* @brief resize dmr_gint to nspin and reallocate the memory
*/
void reset_DMRGint(const int& nspin);

/**
* @brief transfer DMR (2D para) to DMR (Grid para) in elecstate_lcao.cpp
*/
void transfer_DM2DtoGrid(std::vector<hamilt::HContainer<double>*> DM2D);
void transfer_DM2DtoGrid(std::vector<hamilt::HContainer<double>*> dm2d);

const Grid_Technique* gridt = nullptr;
const UnitCell* ucell;
Expand Down Expand Up @@ -256,13 +256,13 @@ class Gint {
hamilt::HContainer<double>* hRGint = nullptr;

//! size of vec is 4, only used when nspin = 4
std::vector<hamilt::HContainer<double>*> hRGint_tmp;
std::vector<hamilt::HContainer<double>*> hr_gint_tmp;

//! stores Hamiltonian in sparse format
hamilt::HContainer<std::complex<double>>* hRGintCd = nullptr;

//! stores DMR in sparse format
std::vector<hamilt::HContainer<double>*> DMRGint;
std::vector<hamilt::HContainer<double>*> dmr_gint;

//! tmp tools used in transfer_DM2DtoGrid
hamilt::HContainer<double>* dm2d_tmp = nullptr;
Expand Down
10 changes: 5 additions & 5 deletions source/source_lcao/module_gint/gint_force_cpu_interface.cpp
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Expand Up @@ -82,7 +82,7 @@ void Gint::gint_kernel_force(Gint_inout* inout) {
cal_flag.get_ptr_2D(),
psir_vlbr3.get_ptr_2D(),
psir_vlbr3_DM.get_ptr_2D(),
this->DMRGint[inout->ispin],
this->dmr_gint[inout->ispin],
false);

if(inout->isforce)
Expand Down Expand Up @@ -230,19 +230,19 @@ void Gint::gint_kernel_force_meta(Gint_inout* inout) {
//calculating g_mu(r) = sum_nu rho_mu,nu f_nu(r)
Gint_Tools::mult_psi_DMR(*this->gridt, this->bxyz, LD_pool, grid_index,
na_grid, block_index.data(), block_size.data(), cal_flag.get_ptr_2D(),
psir_vlbr3.get_ptr_2D(), psir_vlbr3_DM.get_ptr_2D(), this->DMRGint[inout->ispin], false);
psir_vlbr3.get_ptr_2D(), psir_vlbr3_DM.get_ptr_2D(), this->dmr_gint[inout->ispin], false);

Gint_Tools::mult_psi_DMR(*this->gridt, this->bxyz, LD_pool, grid_index,
na_grid, block_index.data(), block_size.data(), cal_flag.get_ptr_2D(),
dpsir_x_vlbr3.get_ptr_2D(), dpsirx_v_DM.get_ptr_2D(), this->DMRGint[inout->ispin], false);
dpsir_x_vlbr3.get_ptr_2D(), dpsirx_v_DM.get_ptr_2D(), this->dmr_gint[inout->ispin], false);

Gint_Tools::mult_psi_DMR(*this->gridt, this->bxyz, LD_pool, grid_index,
na_grid, block_index.data(), block_size.data(), cal_flag.get_ptr_2D(),
dpsir_y_vlbr3.get_ptr_2D(), dpsiry_v_DM.get_ptr_2D(), this->DMRGint[inout->ispin], false);
dpsir_y_vlbr3.get_ptr_2D(), dpsiry_v_DM.get_ptr_2D(), this->dmr_gint[inout->ispin], false);

Gint_Tools::mult_psi_DMR(*this->gridt, this->bxyz, LD_pool, grid_index,
na_grid, block_index.data(), block_size.data(), cal_flag.get_ptr_2D(),
dpsir_z_vlbr3.get_ptr_2D(), dpsirz_v_DM.get_ptr_2D(), this->DMRGint[inout->ispin], false);
dpsir_z_vlbr3.get_ptr_2D(), dpsirz_v_DM.get_ptr_2D(), this->dmr_gint[inout->ispin], false);

if(inout->isforce)
{
Expand Down
6 changes: 3 additions & 3 deletions source/source_lcao/module_gint/gint_gpu_interface.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -18,7 +18,7 @@ void Gint::gpu_vlocal_interface(Gint_inout* inout) {
ylmcoef[i] = ModuleBase::Ylm::ylmcoef[i];
}

hamilt::HContainer<double>* hRGint_kernel = PARAM.inp.nspin != 4 ? this->hRGint : this->hRGint_tmp[inout->ispin];
hamilt::HContainer<double>* hRGint_kernel = PARAM.inp.nspin != 4 ? this->hRGint : this->hr_gint_tmp[inout->ispin];
GintKernel::gint_vl_gpu(hRGint_kernel,
inout->vl,
ylmcoef,
Expand All @@ -45,7 +45,7 @@ void Gint::gpu_rho_interface(Gint_inout* inout) {
int nrxx = this->gridt->ncx * this->gridt->ncy * this->nplane;
for (int is = 0; is < PARAM.inp.nspin; ++is) {
ModuleBase::GlobalFunc::ZEROS(inout->rho[is], nrxx);
GintKernel::gint_rho_gpu(this->DMRGint[is],
GintKernel::gint_rho_gpu(this->dmr_gint[is],
ylmcoef,
dr,
this->gridt->rcuts.data(),
Expand Down Expand Up @@ -76,7 +76,7 @@ void Gint::gpu_force_interface(Gint_inout* inout) {
if (isforce || isstress) {
std::vector<double> force(nat * 3, 0.0);
std::vector<double> stress(6, 0.0);
GintKernel::gint_fvl_gpu(this->DMRGint[inout->ispin],
GintKernel::gint_fvl_gpu(this->dmr_gint[inout->ispin],
inout->vl,
force.data(),
stress.data(),
Expand Down
8 changes: 4 additions & 4 deletions source/source_lcao/module_gint/gint_k_pvpr.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -89,8 +89,8 @@ void Gint_k::transfer_pvpR(hamilt::HContainer<std::complex<double>>* hR,
{
hamilt::AtomPair<std::complex<double>>* upper_ap = ap;
hamilt::AtomPair<std::complex<double>>* lower_ap = this->hRGintCd->find_pair(iat2, iat1);
const hamilt::AtomPair<double>* ap_nspin_0 = this->hRGint_tmp[0]->find_pair(iat1, iat2);
const hamilt::AtomPair<double>* ap_nspin_3 = this->hRGint_tmp[3]->find_pair(iat1, iat2);
const hamilt::AtomPair<double>* ap_nspin_0 = this->hr_gint_tmp[0]->find_pair(iat1, iat2);
const hamilt::AtomPair<double>* ap_nspin_3 = this->hr_gint_tmp[3]->find_pair(iat1, iat2);
for (int ir = 0; ir < upper_ap->get_R_size(); ir++)
{
const auto R_index = upper_ap->get_R_index(ir);
Expand All @@ -110,8 +110,8 @@ void Gint_k::transfer_pvpR(hamilt::HContainer<std::complex<double>>* hR,

if (PARAM.globalv.domag)
{
const hamilt::AtomPair<double>* ap_nspin_1 = this->hRGint_tmp[1]->find_pair(iat1, iat2);
const hamilt::AtomPair<double>* ap_nspin_2 = this->hRGint_tmp[2]->find_pair(iat1, iat2);
const hamilt::AtomPair<double>* ap_nspin_1 = this->hr_gint_tmp[1]->find_pair(iat1, iat2);
const hamilt::AtomPair<double>* ap_nspin_2 = this->hr_gint_tmp[2]->find_pair(iat1, iat2);
const auto mat_nspin_1 = ap_nspin_1->find_matrix(R_index);
const auto mat_nspin_2 = ap_nspin_2->find_matrix(R_index);
for (int irow = 0; irow < mat_nspin_1->get_row_size(); ++irow)
Expand Down
132 changes: 69 additions & 63 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 @@ -24,13 +24,13 @@ Gint::~Gint() {

delete this->hRGint;
delete this->hRGintCd;
// in gamma_only case, DMRGint.size()=0,
// in multi-k case, DMRGint.size()=nspin
for (int is = 0; is < this->DMRGint.size(); is++) {
delete this->DMRGint[is];
// in gamma_only case, dmr_gint.size()=0,
// in multi-k case, dmr_gint.size()=nspin
for (int is = 0; is < this->dmr_gint.size(); is++) {
delete this->dmr_gint[is];
}
for(int is = 0; is < this->hRGint_tmp.size(); is++) {
delete this->hRGint_tmp[is];
for(int is = 0; is < this->hr_gint_tmp .size(); is++) {
delete this->hr_gint_tmp [is];
}
#ifdef __MPI
delete this->dm2d_tmp;
Expand Down Expand Up @@ -141,13 +141,12 @@ void Gint::prep_grid(const Grid_Technique& gt,
void Gint::initialize_pvpR(const UnitCell& ucell_in, const Grid_Driver* gd, const int& nspin)
{
ModuleBase::TITLE("Gint", "initialize_pvpR");

int npol = 1;
// there is the only resize code of DMRGint
if (this->DMRGint.size() == 0) {
this->DMRGint.resize(nspin);
// there is the only resize code of dmr_gint
if (this->dmr_gint.size() == 0) {
this->dmr_gint.resize(nspin);
}
hRGint_tmp.resize(nspin);
hr_gint_tmp.resize(nspin);
if (nspin != 4) {
if (this->hRGint != nullptr) {
delete this->hRGint;
Expand All @@ -161,22 +160,21 @@ void Gint::initialize_pvpR(const UnitCell& ucell_in, const Grid_Driver* gd, cons
this->hRGintCd
= new hamilt::HContainer<std::complex<double>>(ucell_in.nat);
for (int is = 0; is < nspin; is++) {
if (this->DMRGint[is] != nullptr) {
delete this->DMRGint[is];
if (this->dmr_gint[is] != nullptr) {
delete this->dmr_gint[is];
}
if (this->hRGint_tmp[is] != nullptr) {
delete this->hRGint_tmp[is];
if (this->hr_gint_tmp[is] != nullptr) {
delete this->hr_gint_tmp[is];
}
this->DMRGint[is] = new hamilt::HContainer<double>(ucell_in.nat);
this->hRGint_tmp[is] = new hamilt::HContainer<double>(ucell_in.nat);
this->dmr_gint[is] = new hamilt::HContainer<double>(ucell_in.nat);
this->hr_gint_tmp[is] = new hamilt::HContainer<double>(ucell_in.nat);
}
#ifdef __MPI
if (this->dm2d_tmp != nullptr) {
delete this->dm2d_tmp;
}
#endif
}

if (PARAM.globalv.gamma_only_local && nspin != 4) {
this->hRGint->fix_gamma();
}
Expand All @@ -185,94 +183,100 @@ void Gint::initialize_pvpR(const UnitCell& ucell_in, const Grid_Driver* gd, cons
this->hRGint->allocate(nullptr, true);
ModuleBase::Memory::record("Gint::hRGint",
this->hRGint->get_memory_size());
// initialize DMRGint with hRGint when NSPIN != 4
for (int is = 0; is < this->DMRGint.size(); is++) {
if (this->DMRGint[is] != nullptr) {
delete this->DMRGint[is];
// initialize dmr_gint with hRGint when NSPIN != 4
for (int is = 0; is < this->dmr_gint.size(); is++) {
if (this->dmr_gint[is] != nullptr) {
delete this->dmr_gint[is];
}
this->DMRGint[is] = new hamilt::HContainer<double>(*this->hRGint);
this->dmr_gint[is] = new hamilt::HContainer<double>(*this->hRGint);
}
ModuleBase::Memory::record("Gint::DMRGint",
this->DMRGint[0]->get_memory_size()
* this->DMRGint.size());
ModuleBase::Memory::record("Gint::dmr_gint",
this->dmr_gint[0]->get_memory_size()
* this->dmr_gint.size());
} else {
this->hRGintCd->insert_ijrs(this->gridt->get_ijr_info(), ucell_in, npol);
this->hRGintCd->allocate(nullptr, true);
for(int is = 0; is < nspin; is++) {
this->hRGint_tmp[is]->insert_ijrs(this->gridt->get_ijr_info(), ucell_in);
this->DMRGint[is]->insert_ijrs(this->gridt->get_ijr_info(), ucell_in);
this->hRGint_tmp[is]->allocate(nullptr, true);
this->DMRGint[is]->allocate(nullptr, true);
this->hr_gint_tmp[is]->insert_ijrs(this->gridt->get_ijr_info(), ucell_in);
this->dmr_gint[is]->insert_ijrs(this->gridt->get_ijr_info(), ucell_in);
this->hr_gint_tmp[is]->allocate(nullptr, true);
this->dmr_gint[is]->allocate(nullptr, true);
}
ModuleBase::Memory::record("Gint::hRGint_tmp",
this->hRGint_tmp[0]->get_memory_size()*nspin);
ModuleBase::Memory::record("Gint::DMRGint",
this->DMRGint[0]->get_memory_size()
* this->DMRGint.size()*nspin);
ModuleBase::Memory::record("Gint::hr_gint_tmp",
this->hr_gint_tmp[0]->get_memory_size()*nspin);
ModuleBase::Memory::record("Gint::dmr_gint",
this->dmr_gint[0]->get_memory_size()
* this->dmr_gint.size()*nspin);
}
}

void Gint::reset_DMRGint(const int& nspin)
{
if (this->hRGint)
{
for (auto& d : this->DMRGint) { delete d; }
this->DMRGint.resize(nspin);
this->DMRGint.shrink_to_fit();
for (auto& d : this->DMRGint) { d = new hamilt::HContainer<double>(*this->hRGint); }
for (auto& d : this->dmr_gint) { delete d; }
this->dmr_gint.resize(nspin);
this->dmr_gint.shrink_to_fit();
for (auto& d : this->dmr_gint) { d = new hamilt::HContainer<double>(*this->hRGint); }
if (nspin == 4)
{
for (auto& d : this->DMRGint) { d->allocate(nullptr, false); }
for (auto& d : this->dmr_gint) { d->allocate(nullptr, false); }
#ifdef __MPI
delete this->dm2d_tmp;
#endif
}
}
}

void Gint::transfer_DM2DtoGrid(std::vector<hamilt::HContainer<double>*> DM2D) {
void Gint::transfer_DM2DtoGrid(std::vector<hamilt::HContainer<double>*> dm2d) {
ModuleBase::TITLE("Gint", "transfer_DMR");

// To check whether input parameter DM2D has been initialized
// To check whether input parameter dm2d has been initialized
#ifdef __DEBUG
assert(!DM2D.empty()
&& "Input parameter DM2D has not been initialized while calling "
assert(!dm2d.empty()
&& "Input parameter dm2d has not been initialized while calling "
"function transfer_DM2DtoGrid!");
#endif

ModuleBase::timer::tick("Gint", "transfer_DMR");
if (PARAM.inp.nspin != 4) {
for (int is = 0; is < this->DMRGint.size(); is++) {
for (int is = 0; is < this->dmr_gint.size(); is++) {
#ifdef __MPI
hamilt::transferParallels2Serials(*DM2D[is], DMRGint[is]);
hamilt::transferParallels2Serials(*dm2d[is], dmr_gint[is]);
#else
this->DMRGint[is]->set_zero();
this->DMRGint[is]->add(*DM2D[is]);
this->dmr_gint[is]->set_zero();
this->dmr_gint[is]->add(*dm2d[is]);
#endif
}
} else // NSPIN=4 case
{
#ifdef __MPI
// is=0:↑↑, 1:↑↓, 2:↓↑, 3:↓↓
const int row_set[4] = {0, 0, 1, 1};
const int col_set[4] = {0, 1, 0, 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 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;
auto ijr_info = dm2d[0]->get_ijr_info();
#ifdef __MPI
int blacs_ctxt = dm2d[0]->get_paraV()->blacs_ctxt;
std::vector<int> iat2iwt(ucell->nat);
for (int iat = 0; iat < ucell->nat; iat++) {
iat2iwt[iat] = ucell->get_iat2iwt()[iat]/2;
}
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);
#else
if (this->dm2d_tmp != nullptr) {
delete this->dm2d_tmp;
}
this-> dm2d_tmp = new hamilt::HContainer<double>(*this->hRGint);
this-> dm2d_tmp -> insert_ijrs(this->gridt->get_ijr_info(), *(this->ucell));
this-> dm2d_tmp -> allocate(nullptr, true);
#endif
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);
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) {
Expand All @@ -288,13 +292,15 @@ 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;
#ifdef __MPI
hamilt::transferParallels2Serials( *(this->dm2d_tmp), this->dmr_gint[is]);
#else
//this->DMRGint_full = DM2D[0];
this->dmr_gint[is]->set_zero();
this->dmr_gint[is]->add(*(this->dm2d_tmp));
#endif
}//is=4
delete this->dm2d_tmp;
this->dm2d_tmp = nullptr;
}
ModuleBase::timer::tick("Gint", "transfer_DMR");
}
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