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PeizeLinPeizeLin
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1. add Exx::Flag_Save_Result
1 parent 25b0568 commit c9456c0

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3 files changed

+52
-30
lines changed

3 files changed

+52
-30
lines changed

‎include/RI/physics/Exx.h‎

Lines changed: 11 additions & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -80,9 +80,11 @@ class Exx
8080
const std::array<std::string,5> &save_names_suffix={"","","","",""}); // "Cs","Vs","Ds","dCRs","dVRs"
8181

8282
std::map<TA, std::map<TAC, Tensor<Tdata>>> Hs;
83+
std::array<std::array< std::map<TA, std::map<TAC, Tensor<Tdata>>> ,2>,Npos> dHs;
84+
std::array<std::array< std::map<TA, std::map<TAC, Tensor<Tdata>>> ,Npos>,Npos> dHRs;
8385
Tdata energy = 0;
8486
std::array<std::map<TA,Tdata>,Ndim> force;
85-
Tensor<Tdata> stress;
87+
Tensor<Tdata> stress = Tensor<Tdata>({Npos, Npos});
8688

8789
Exx_Post_2D<TA,TC,Tdata> post_2D;
8890

@@ -103,6 +105,14 @@ class Exx
103105
};
104106
Flag_Finish flag_finish;
105107

108+
struct Flag_Save_Result
109+
{
110+
bool Hs=true;
111+
bool dHs=false;
112+
bool dHRs=false;
113+
};
114+
Flag_Save_Result flag_save_result;
115+
106116
MPI_Comm mpi_comm;
107117
std::map<TA,Tatom_pos> atoms_pos;
108118
std::array<Tatom_pos,Ndim> latvec;

‎include/RI/physics/Exx.hpp‎

Lines changed: 40 additions & 28 deletions
Original file line numberDiff line numberDiff line change
@@ -227,6 +227,9 @@ void Exx<TA,Tcell,Ndim,Tdata>::cal_Hs(
227227
this->energy = this->post_2D.cal_energy(
228228
this->post_2D.saves["Ds_"+save_names_suffix[2]],
229229
this->post_2D.set_tensors_map2(this->Hs) );
230+
231+
if(!this->flag_save_result.Hs)
232+
this->Hs.clear();
230233
}
231234

232235
template<typename TA, typename Tcell, std::size_t Ndim, typename Tdata>
@@ -247,7 +250,7 @@ void Exx<TA,Tcell,Ndim,Tdata>::cal_force(
247250
std::map<TA,Tdata> force_ipos;
248251

249252
{
250-
std::map<TA,std::map<TAC,Tensor<Tdata>>> dHs;
253+
this->dHs[ipos][0].clear();
251254

252255
this->lri.data_ab_name[Label::ab::a ] = "dCs_"+std::to_string(ipos)+"_"+save_names_suffix[3];
253256
this->lri.data_ab_name[Label::ab::a0b0] = "Vs_"+save_names_suffix[1];
@@ -256,13 +259,13 @@ void Exx<TA,Tcell,Ndim,Tdata>::cal_force(
256259
this->lri.cal_loop3(
257260
{Label::ab_ab::a0b0_a1b1,
258261
Label::ab_ab::a0b0_a1b2,},
259-
dHs,
262+
this->dHs[ipos][0],
260263
-1.0);
261264

262265
this->lri.cal_loop3(
263266
{Label::ab_ab::a0b0_a2b1,
264267
Label::ab_ab::a0b0_a2b2},
265-
dHs,
268+
this->dHs[ipos][0],
266269
1.0);
267270

268271
this->lri.data_ab_name[Label::ab::a ] = "Cs_"+save_names_suffix[0];
@@ -271,55 +274,61 @@ void Exx<TA,Tcell,Ndim,Tdata>::cal_force(
271274
this->lri.cal_loop3(
272275
{Label::ab_ab::a0b0_a2b2,
273276
Label::ab_ab::a0b0_a2b1},
274-
dHs,
277+
this->dHs[ipos][0],
275278
1.0);
276279

277280
this->post_2D.cal_force(
278281
this->post_2D.saves["Ds_"+save_names_suffix[2]],
279-
this->post_2D.set_tensors_map2(std::move(dHs)),
282+
this->post_2D.set_tensors_map2(this->dHs[ipos][0]),
280283
true,
281284
force_ipos );
282285

283-
// mul(D)
284-
// this->Fs[ipos] = this->post_2D.cal_F(dHs);
285-
// this->stress[ipos] = this->post_2D.cal_sttress(dHs);
286-
// this->Fs[ipos][I] = \sum_J \sum_{i,j} dHs(i,j) * D(i,j)
286+
//mul(D)
287+
//this->Fs[ipos] = this->post_2D.cal_F(dHs);
288+
//this->stress[ipos] = this->post_2D.cal_sttress(dHs);
289+
//this->Fs[ipos][I] = \sum_J \sum_{i,j} dHs(i,j) * D(i,j)
290+
291+
if(!this->flag_save_result.dHs)
292+
this->dHs[ipos][0].clear();
287293
}
288294

289295
{
290-
std::map<TA,std::map<TAC,Tensor<Tdata>>> dHs;
296+
this->dHs[ipos][1].clear();
291297

292298
this->lri.cal_loop3(
293299
{Label::ab_ab::a0b0_a2b2,
294300
Label::ab_ab::a0b0_a1b2},
295-
dHs,
296-
1.0);
301+
this->dHs[ipos][1],
302+
-1.0);
297303

298304
this->lri.data_ab_name[Label::ab::a0b0] = "Vs_"+save_names_suffix[1];
299305
this->lri.data_ab_name[Label::ab::b ] = "dCs_"+std::to_string(ipos)+"_"+save_names_suffix[3];
300306

301307
this->lri.cal_loop3(
302308
{Label::ab_ab::a0b0_a1b1,
303309
Label::ab_ab::a0b0_a2b1},
304-
dHs,
305-
1.0);
310+
this->dHs[ipos][1],
311+
-1.0);
306312

307313
this->lri.cal_loop3(
308314
{Label::ab_ab::a0b0_a1b2,
309315
Label::ab_ab::a0b0_a2b2},
310-
dHs,
311-
-1.0);
316+
this->dHs[ipos][1],
317+
1.0);
312318

313319
this->post_2D.cal_force(
314320
this->post_2D.saves["Ds_"+save_names_suffix[2]],
315-
this->post_2D.set_tensors_map2(std::move(dHs)),
321+
this->post_2D.set_tensors_map2(this->dHs[ipos][1]),
316322
false,
317323
force_ipos );
318324

319-
// mul(D)
320-
// this->Fs[ipos] -= this->post_2D.cal_F(dHs);
321-
// this->stress[ipos] -= this->post_2D.cal_sttress(dHs);
322-
// this->Fs[ipos][J] = \sum_I \sum_{i,j} dHs(i,j) * D(i,j)
325+
//mul(D)
326+
//this->Fs[ipos] -= this->post_2D.cal_F(dHs);
327+
//this->stress[ipos] -= this->post_2D.cal_sttress(dHs);
328+
//this->Fs[ipos][J] = \sum_I \sum_{i,j} dHs(i,j) * D(i,j)
329+
330+
if(!this->flag_save_result.dHs)
331+
this->dHs[ipos][1].clear();
323332
}
324333
this->force[ipos] = this->post_2D.reduce_force(force_ipos);
325334
} // end for(ipos)
@@ -344,7 +353,7 @@ void Exx<TA,Tcell,Ndim,Tdata>::cal_stress(
344353
for(std::size_t ipos0=0; ipos0<Npos; ++ipos0)
345354
for(std::size_t ipos1=0; ipos1<Npos; ++ipos1)
346355
{
347-
std::map<TA,std::map<TAC,Tensor<Tdata>>> dHs;
356+
this->dHRs[ipos0][ipos1].clear();
348357

349358
this->lri.data_ab_name[Label::ab::a ] = "dCRs_"+std::to_string(ipos0)+"_"+std::to_string(ipos1)+"_"+save_names_suffix[3];
350359
this->lri.data_ab_name[Label::ab::a0b0] = "Vs_"+save_names_suffix[1];
@@ -353,7 +362,7 @@ void Exx<TA,Tcell,Ndim,Tdata>::cal_stress(
353362
this->lri.cal_loop3(
354363
{Label::ab_ab::a0b0_a1b1,
355364
Label::ab_ab::a0b0_a2b1},
356-
dHs,
365+
this->dHRs[ipos0][ipos1],
357366
1.0);
358367

359368
this->lri.data_ab_name[Label::ab::a ] = "Cs_"+save_names_suffix[0];
@@ -362,7 +371,7 @@ void Exx<TA,Tcell,Ndim,Tdata>::cal_stress(
362371
this->lri.cal_loop3(
363372
{Label::ab_ab::a0b0_a1b1,
364373
Label::ab_ab::a0b0_a2b1},
365-
dHs,
374+
this->dHRs[ipos0][ipos1],
366375
1.0);
367376

368377
this->lri.data_ab_name[Label::ab::a0b0] = "Vs_"+save_names_suffix[1];
@@ -371,12 +380,15 @@ void Exx<TA,Tcell,Ndim,Tdata>::cal_stress(
371380
this->lri.cal_loop3(
372381
{Label::ab_ab::a0b0_a1b1,
373382
Label::ab_ab::a0b0_a2b1},
374-
dHs,
383+
this->dHRs[ipos0][ipos1],
375384
1.0);
376385

377-
this->stress(ipos0,ipos1) = post_2D.cal_energy(
378-
this->post_2D.saves["Ds_"+save_names_suffix[2]],
379-
this->post_2D.set_tensors_map2(dHs));
386+
this->stress(ipos0,ipos1) = post_2D.cal_energy(
387+
this->post_2D.saves["Ds_"+save_names_suffix[2]],
388+
this->post_2D.set_tensors_map2(this->dHRs[ipos0][ipos1]));
389+
390+
if(!this->flag_save_result.dHRs)
391+
this->dHRs[ipos0][ipos1].clear();
380392
}
381393
}
382394

‎include/RI/physics/Exx_Post_2D.hpp‎

Lines changed: 1 addition & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -96,7 +96,7 @@ void Exx_Post_2D<TA,TC,Tdata>::cal_force(
9696
if(flag_add)
9797
force[E_map_A.first] += E_map_B.second;
9898
else
99-
force[std::get<0>(E_map_B.first)] -= E_map_B.second;
99+
force[std::get<0>(E_map_B.first)] += E_map_B.second;
100100
}
101101

102102
template<typename TA, typename TC, typename Tdata>

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