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zgn-26714zgn-26714
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Simplify the computational code
1 parent 4640fbf commit e8afb27

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2 files changed

+23
-81
lines changed

2 files changed

+23
-81
lines changed

‎source/module_hamilt_lcao/module_gint/gint.cpp‎

Lines changed: 12 additions & 30 deletions
Original file line numberDiff line numberDiff line change
@@ -252,6 +252,10 @@ void Gint::transfer_DM2DtoGrid(std::vector<hamilt::HContainer<double>*> DM2D) {
252252
} else // NSPIN=4 case
253253
{
254254
#ifdef __MPI
255+
// is=0:↑↑, 1:↑↓, 2:↓↑, 3:↓↓
256+
const int row_set[4] = {0, 0, 1, 1};
257+
const int col_set[4] = {0, 1, 0, 1};
258+
255259
int mg = DM2D[0]->get_paraV()->get_global_row_size()/2;
256260
int ng = DM2D[0]->get_paraV()->get_global_col_size()/2;
257261
int nb = DM2D[0]->get_paraV()->get_block_size()/2;
@@ -267,42 +271,20 @@ void Gint::transfer_DM2DtoGrid(std::vector<hamilt::HContainer<double>*> DM2D) {
267271
this-> DM2D_tmp = new hamilt::HContainer<double>(pv, nullptr, &ijr_info);
268272
ModuleBase::Memory::record("Gint::DM2D_tmp", this->DM2D_tmp->get_memory_size());
269273
for (int is = 0; is < 4; is++){
274+
this->DM2D_tmp->set_zero();
270275
for (int iap = 0; iap < DM2D[0]->size_atom_pairs(); ++iap) {
271276
auto& ap = DM2D[0]->get_atom_pair(iap);
272277
int iat1 = ap.get_atom_i();
273278
int iat2 = ap.get_atom_j();
274279
for (int ir = 0; ir < ap.get_R_size(); ++ir) {
275280
const ModuleBase::Vector3<int> r_index = ap.get_R_index(ir);
276-
double* tmp_pointer = this -> DM2D_tmp -> find_matrix(iat1, iat2, r_index)->get_pointer();
277-
double* data_full = ap.get_pointer(ir);
278-
for (int irow = 0; irow < ap.get_row_size(); irow += 2) {
279-
switch (is) {//todo: It can be written more compactly
280-
case 0:
281-
for (int icol = 0; icol < ap.get_col_size(); icol += 2) {
282-
*(tmp_pointer)++ = data_full[icol];
283-
}
284-
data_full += ap.get_col_size() * 2;
285-
break;
286-
case 1:
287-
for (int icol = 0; icol < ap.get_col_size(); icol += 2) {
288-
*(tmp_pointer)++ = data_full[icol + 1];
289-
}
290-
data_full += ap.get_col_size() * 2;
291-
break;
292-
case 2:
293-
data_full += ap.get_col_size();
294-
for (int icol = 0; icol < ap.get_col_size(); icol += 2) {
295-
*(tmp_pointer)++ = data_full[icol];
296-
}
297-
data_full += ap.get_col_size();
298-
break;
299-
case 3:
300-
data_full += ap.get_col_size();
301-
for (int icol = 0; icol < ap.get_col_size(); icol += 2) {
302-
*(tmp_pointer)++ = data_full[icol + 1];
303-
}
304-
data_full += ap.get_col_size();
305-
break;
281+
double* matrix_out = this -> DM2D_tmp -> find_matrix(iat1, iat2, r_index)->get_pointer();
282+
double* matrix_in = ap.get_pointer(ir);
283+
for (int irow = 0; irow < ap.get_row_size()/2; irow ++) {
284+
for (int icol = 0; icol < ap.get_col_size()/2; icol++){
285+
int index_i = irow* ap.get_col_size()/2 + icol;
286+
int index_j = (irow*2+row_set[is]) * ap.get_col_size() + icol*2+col_set[is];
287+
matrix_out[index_i] = matrix_in[index_j];
306288
}
307289
}
308290
}

‎source/module_hamilt_lcao/module_gint/gint_k_pvpr.cpp‎

Lines changed: 11 additions & 51 deletions
Original file line numberDiff line numberDiff line change
@@ -81,6 +81,7 @@ void Gint_k::transfer_pvpR(hamilt::HContainer<std::complex<double>>* hR,
8181
int mg = hR->get_paraV()->get_global_row_size()/2;
8282
int ng = hR->get_paraV()->get_global_col_size()/2;
8383
int nb = hR->get_paraV()->get_block_size()/2;
84+
hR->set_zero();
8485
#ifdef __MPI
8586
int blacs_ctxt = hR->get_paraV()->blacs_ctxt;
8687
int *iat2iwt = new int[ucell_in->nat];
@@ -98,8 +99,11 @@ void Gint_k::transfer_pvpR(hamilt::HContainer<std::complex<double>>* hR,
9899
//0,3;1,2;1,2;0,3
99100
std::vector<int> first = {0, 1, 1, 0};
100101
std::vector<int> second= {3, 2, 2, 3};
102+
std::vector<int> row_set = {0, 0, 1, 1};
103+
std::vector<int> col_set = {0, 1, 0, 1};
104+
std::vector<int> clx_i = {1, 0, 0, -1};
105+
std::vector<int> clx_j = {0, 1, -1, 0};
101106
for (int is = 0; is < 4; is++){
102-
this->hR_tmp->set_zero();
103107
hamilt::HContainer<std::complex<double>>* hRGint_tmpCd = new hamilt::HContainer<std::complex<double>>(this->ucell->nat);
104108
hRGint_tmpCd->insert_ijrs(this->gridt->get_ijr_info(), *(this->ucell));
105109
hRGint_tmpCd->allocate(nullptr, true);
@@ -128,23 +132,8 @@ void Gint_k::transfer_pvpR(hamilt::HContainer<std::complex<double>>* hR,
128132
{
129133
for (int icol = 0; icol < mat_nspin1->get_col_size(); ++icol)
130134
{
131-
switch (is)
132-
{
133-
case 0:
134-
upper_mat->get_value(irow, icol) = mat_nspin1->get_value(irow, icol) + mat_nspin2->get_value(irow, icol);
135-
break;
136-
case 1:
137-
upper_mat->get_value(irow, icol) = mat_nspin1->get_value(irow, icol) +
138-
std::complex<double>(0.0, 1.0) * mat_nspin2->get_value(irow, icol);
139-
break;
140-
case 2:
141-
upper_mat->get_value(irow, icol) = mat_nspin1->get_value(irow, icol) -
142-
std::complex<double>(0.0, 1.0) * mat_nspin2->get_value(irow, icol);
143-
break;
144-
case 3:
145-
upper_mat->get_value(irow, icol) = mat_nspin1->get_value(irow, icol) - mat_nspin2->get_value(irow, icol);
146-
break;
147-
}
135+
upper_mat->get_value(irow, icol) = mat_nspin1->get_value(irow, icol)
136+
+ std::complex<double>(clx_i[is], clx_j[is]) * mat_nspin2->get_value(irow, icol);
148137
}
149138
}
150139
//fill the lower triangle matrix
@@ -166,7 +155,7 @@ void Gint_k::transfer_pvpR(hamilt::HContainer<std::complex<double>>* hR,
166155
}
167156

168157
//std::cout<<"success"<<std::endl;
169-
158+
this->hR_tmp->set_zero();
170159
hamilt::transferSerials2Parallels( *hRGint_tmpCd, this->hR_tmp);
171160
for (int iap = 0; iap < hR->size_atom_pairs(); iap++)
172161
{
@@ -186,48 +175,19 @@ void Gint_k::transfer_pvpR(hamilt::HContainer<std::complex<double>>* hR,
186175
{
187176
for (int icol = 0; icol < mat_nspin->get_col_size(); ++icol)
188177
{
189-
switch (is)
190-
{
191-
case 0:
192-
upper_mat->get_value(2*irow, 2*icol) += mat_nspin->get_value(irow, icol);
193-
break;
194-
case 1:
195-
upper_mat->get_value(2*irow, 2*icol+1) += mat_nspin->get_value(irow, icol);
196-
break;
197-
case 2:
198-
upper_mat->get_value(2*irow+1, 2*icol) += mat_nspin->get_value(irow, icol);
199-
break;
200-
case 3:
201-
upper_mat->get_value(2*irow+1, 2*icol+1) += mat_nspin->get_value(irow, icol);
202-
break;
203-
}
178+
upper_mat->get_value(2*irow+row_set[is], 2*icol+col_set[is]) =
179+
mat_nspin->get_value(irow, icol);
204180
}
205181
}
206182
}
207183
}
184+
delete hRGint_tmpCd;
208185
}
209186
delete[] iat2iwt;
210187
#else
211188

212189
#endif
213190

214-
// ===================================
215-
// transfer HR from Gint to Veff<OperatorLCAO<std::complex<double>, std::complex<double>>>
216-
// ===================================
217-
// #ifdef __MPI
218-
// int size;
219-
// MPI_Comm_size(MPI_COMM_WORLD, &size);
220-
// if (size == 1)
221-
// {
222-
// hR->add(*this->hRGintCd);
223-
// }
224-
// else
225-
// {
226-
// hamilt::transferSerials2Parallels<std::complex<double>>(*this->hRGintCd, hR);
227-
// }
228-
// #else
229-
// hR->add(*this->hRGintCd);
230-
// #endif
231191
ModuleBase::timer::tick("Gint_k", "transfer_pvpR");
232192
return;
233193
}

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