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author
dyzheng
committed
delete tem Hcontainer to reduce memory usage
1 parent 67685db commit c6abd14

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3 files changed

+57
-84
lines changed

3 files changed

+57
-84
lines changed

‎source/module_hamilt_lcao/module_gint/gint.cpp‎

Lines changed: 53 additions & 76 deletions
Original file line numberDiff line numberDiff line change
@@ -33,7 +33,7 @@ Gint::~Gint() {
3333
delete this->hRGint_tmp[is];
3434
}
3535
#ifdef __MPI
36-
delete this->DMRGint_full;
36+
delete this->DM2D_tmp;
3737
#endif
3838
}
3939

@@ -170,16 +170,8 @@ void Gint::initialize_pvpR(const UnitCell& ucell_in, const Grid_Driver* gd, cons
170170
this->DMRGint[is] = new hamilt::HContainer<double>(ucell_in.nat);
171171
this->hRGint_tmp[is] = new hamilt::HContainer<double>(ucell_in.nat);
172172
}
173-
#ifdef __MPI
174-
if (this->DM2D_tmp != nullptr) {
175-
delete this->DM2D_tmp;
176-
}
177-
this->DM2D_tmp = new hamilt::HContainer<double>(ucell_in.nat);
178-
if (this->DMRGint_full != nullptr) {
179-
delete this->DMRGint_full;
180-
}
181-
this->DMRGint_full = new hamilt::HContainer<double>(ucell_in.nat);
182-
#endif
173+
174+
183175
}
184176

185177
if (PARAM.globalv.gamma_only_local && nspin != 4) {
@@ -205,30 +197,19 @@ void Gint::initialize_pvpR(const UnitCell& ucell_in, const Grid_Driver* gd, cons
205197
this->hRGintCd->allocate(nullptr, true);
206198
ModuleBase::Memory::record("Gint::hRGintCd",
207199
this->hRGintCd->get_memory_size());
208-
this->DM2D_tmp->insert_ijrs(this->gridt->get_ijr_info(), ucell_in, npol);
209-
this->DM2D_tmp->allocate(nullptr, true);
210-
ModuleBase::Memory::record("Gint::DM2D_tmp",
211-
this->DM2D_tmp->get_memory_size());
212200
for(int is = 0; is < nspin; is++) {
213201
this->hRGint_tmp[is]->insert_ijrs(this->gridt->get_ijr_info(), ucell_in);
214202
this->DMRGint[is]->insert_ijrs(this->gridt->get_ijr_info(), ucell_in);
215-
216203
this->hRGint_tmp[is]->allocate(nullptr, true);
217204
this->DMRGint[is]->allocate(nullptr, true);
218205
}
219206
ModuleBase::Memory::record("Gint::hRGint_tmp",
220207
this->hRGint_tmp[0]->get_memory_size()*nspin);
221208
ModuleBase::Memory::record("Gint::DMRGint",
222209
this->DMRGint[0]->get_memory_size()*nspin);
223-
#ifdef __MPI
224-
this->DMRGint_full->insert_ijrs(this->gridt->get_ijr_info(), ucell_in, npol);
225-
this->DMRGint_full->allocate(nullptr, true);
226-
ModuleBase::Memory::record("Gint::DMRGint_full",
227-
this->DMRGint_full->get_memory_size());
228-
#endif
210+
//GlobalV::ofs_running << "Gint::DMRGint: " << float(this->DMRGint[0]->get_memory_size())/1024/1024 *nspin<< std::endl;
211+
//GlobalV::ofs_running << "Gint::hRGint_tmp: " << float(this->hRGint_tmp[0]->get_memory_size())/1024/1024 *nspin<< std::endl;
229212
}
230-
// std::cout<<" DMRGint " << DMRGint[0]->get_atom_pair(0,1).get_row_size() << std::endl;
231-
// std::cout<<" DMRGint_full " << DMRGint[0]->get_atom_pair(0,1).get_row_size() << std::endl;
232213
}
233214

234215
void Gint::reset_DMRGint(const int& nspin)
@@ -242,11 +223,6 @@ void Gint::reset_DMRGint(const int& nspin)
242223
if (nspin == 4)
243224
{
244225
for (auto& d : this->DMRGint) { d->allocate(nullptr, false); }
245-
#ifdef __MPI
246-
delete this->DMRGint_full;
247-
this->DMRGint_full = new hamilt::HContainer<double>(*this->hRGint);
248-
this->DMRGint_full->allocate(nullptr, false);
249-
#endif
250226
}
251227
}
252228
}
@@ -273,68 +249,69 @@ void Gint::transfer_DM2DtoGrid(std::vector<hamilt::HContainer<double>*> DM2D) {
273249
}
274250
} else // NSPIN=4 case
275251
{
276-
277-
for (int is = 0; is < 4; is++) {
278252
#ifdef __MPI
279-
std::vector<double*> tmp_pointer(4, nullptr);
253+
int mg = DM2D[0]->get_paraV()->get_global_row_size()/2;
254+
int ng = DM2D[0]->get_paraV()->get_global_col_size()/2;
255+
int nb = DM2D[0]->get_paraV()->get_block_size();
256+
int blacs_ctxt = DM2D[0]->get_paraV()->blacs_ctxt;
257+
int *iat2iwt = new int[ucell->nat];
258+
for (int iat = 0; iat < ucell->nat; iat++) {
259+
iat2iwt[iat] = ucell->get_iat2iwt()[iat]/2;
260+
}
261+
Parallel_Orbitals *pv = new Parallel_Orbitals();
262+
pv->set(mg, ng, nb, blacs_ctxt);
263+
pv->set_atomic_trace(iat2iwt, ucell->nat, mg);
264+
auto ijr_info = DM2D[0]->get_ijr_info();
265+
this-> DM2D_tmp = new hamilt::HContainer<double>(pv, nullptr, &ijr_info);
266+
ModuleBase::Memory::record("Gint::DM2D_tmp", this->DM2D_tmp->get_memory_size());
267+
// GlobalV::ofs_running << "Gint::DM2D_tmp: " << float(this -> DM2D_tmp->get_memory_size())/1024/1024 << std::endl;
268+
for (int is = 0; is < 4; is++){
280269
for (int iap = 0; iap < DM2D[0]->size_atom_pairs(); ++iap) {
281270
auto& ap = DM2D[0]->get_atom_pair(iap);
282271
int iat1 = ap.get_atom_i();
283272
int iat2 = ap.get_atom_j();
284273
for (int ir = 0; ir < ap.get_R_size(); ++ir) {
285274
const ModuleBase::Vector3<int> r_index = ap.get_R_index(ir);
286-
for (int is = 0; is < 4; is++) {
287-
tmp_pointer[is] = this -> DM2D_tmp->find_matrix(iat1, iat2, r_index)->get_pointer();
288-
}
275+
double* tmp_pointer = this -> DM2D_tmp -> find_matrix(iat1, iat2, r_index)->get_pointer();
289276
double* data_full = ap.get_pointer(ir);
290277
for (int irow = 0; irow < ap.get_row_size(); irow += 2) {
291-
for (int icol = 0; icol < ap.get_col_size(); icol += 2) {
292-
*(tmp_pointer[0])++ = data_full[icol];
293-
*(tmp_pointer[1])++ = data_full[icol + 1];
278+
switch (is) {//todo: It can be written more compactly
279+
case 0:
280+
for (int icol = 0; icol < ap.get_col_size(); icol += 2) {
281+
*(tmp_pointer)++ = data_full[icol];
282+
}
283+
data_full += ap.get_col_size() * 2;
284+
break;
285+
case 1:
286+
for (int icol = 0; icol < ap.get_col_size(); icol += 2) {
287+
*(tmp_pointer)++ = data_full[icol + 1];
288+
}
289+
data_full += ap.get_col_size() * 2;
290+
break;
291+
case 2:
292+
data_full += ap.get_col_size();
293+
for (int icol = 0; icol < ap.get_col_size(); icol += 2) {
294+
*(tmp_pointer)++ = data_full[icol];
295+
}
296+
data_full += ap.get_col_size();
297+
break;
298+
case 3:
299+
data_full += ap.get_col_size();
300+
for (int icol = 0; icol < ap.get_col_size(); icol += 2) {
301+
*(tmp_pointer)++ = data_full[icol + 1];
302+
}
303+
data_full += ap.get_col_size();
304+
break;
294305
}
295-
data_full += ap.get_col_size();
296-
for (int icol = 0; icol < ap.get_col_size(); icol += 2) {
297-
*(tmp_pointer[2])++ = data_full[icol];
298-
*(tmp_pointer[3])++ = data_full[icol + 1];
299-
}
300-
data_full += ap.get_col_size();
301306
}
302307
}
303308
}
304309
hamilt::transferParallels2Serials( *(this->DM2D_tmp), this->DMRGint[is]);
305-
306-
310+
}
307311
#else
308-
this->DMRGint[is] = DM2D[0];
312+
//wait to write non-MPI version
313+
309314
#endif
310-
}
311-
// std::vector<double*> tmp_pointer(4, nullptr);
312-
// for (int iap = 0; iap < this->DMRGint_full->size_atom_pairs(); ++iap) {
313-
// auto& ap = this->DMRGint_full->get_atom_pair(iap);
314-
// int iat1 = ap.get_atom_i();
315-
// int iat2 = ap.get_atom_j();
316-
// for (int ir = 0; ir < ap.get_R_size(); ++ir) {
317-
// const ModuleBase::Vector3<int> r_index = ap.get_R_index(ir);
318-
// for (int is = 0; is < 4; is++) {
319-
// tmp_pointer[is] = this->DMRGint[is]
320-
// ->find_matrix(iat1, iat2, r_index)
321-
// ->get_pointer();
322-
// }
323-
// double* data_full = ap.get_pointer(ir);
324-
// for (int irow = 0; irow < ap.get_row_size(); irow += 2) {
325-
// for (int icol = 0; icol < ap.get_col_size(); icol += 2) {
326-
// *(tmp_pointer[0])++ = data_full[icol];
327-
// *(tmp_pointer[1])++ = data_full[icol + 1];
328-
// }
329-
// data_full += ap.get_col_size();
330-
// for (int icol = 0; icol < ap.get_col_size(); icol += 2) {
331-
// *(tmp_pointer[2])++ = data_full[icol];
332-
// *(tmp_pointer[3])++ = data_full[icol + 1];
333-
// }
334-
// data_full += ap.get_col_size();
335-
// }
336-
// }
337-
// }
338-
}
315+
}
339316
ModuleBase::timer::tick("Gint", "transfer_DMR");
340317
}

‎source/module_hamilt_lcao/module_gint/gint.h‎

Lines changed: 2 additions & 6 deletions
Original file line numberDiff line numberDiff line change
@@ -261,17 +261,13 @@ class Gint {
261261
hamilt::HContainer<std::complex<double>>* hRGintCd = nullptr;
262262

263263
//! stores DMR in sparse format
264-
std::vector<hamilt::HContainer<double>*> DMRGint;
265-
264+
std::vector<hamilt::HContainer<double>*> DMRGint;
266265

267266
//! tmp tools used in transfer_DM2DtoGrid
268-
hamilt::HContainer<double>* DMRGint_full = nullptr;
269-
hamilt::HContainer<double>* DM2D_tmp = nullptr;
270-
267+
hamilt::HContainer<double>* DM2D_tmp = nullptr;
271268
std::vector<hamilt::HContainer<double>> pvdpRx_reduced;
272269
std::vector<hamilt::HContainer<double>> pvdpRy_reduced;
273270
std::vector<hamilt::HContainer<double>> pvdpRz_reduced;
274-
275271
};
276272

277273
#endif

‎source/module_lr/utils/gint_move.hpp‎

Lines changed: 2 additions & 2 deletions
Original file line numberDiff line numberDiff line change
@@ -60,8 +60,8 @@ Gint& Gint::operator=(Gint&& rhs)
6060
this->pvdpRz_reduced = std::move(rhs.pvdpRz_reduced);
6161
this->DMRGint = std::move(rhs.DMRGint);
6262
this->hRGint_tmp = std::move(rhs.hRGint_tmp);
63-
this->DMRGint_full = rhs.DMRGint_full;
64-
rhs.DMRGint_full = nullptr;
63+
this->DM2D_tmp = rhs.DM2D_tmp;
64+
rhs.DM2D_tmp = nullptr;
6565

6666
return *this;
6767
}

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