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dyzhengdyzheng
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Merge branch 'develop' of github.com:deepmodeling/abacus-develop into develop
2 parents 94c011d + cc952b2 commit 8e7040e

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+58
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2 files changed

+58
-34
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‎source/module_esolver/esolver_sdft_pw_tool.cpp‎

Lines changed: 56 additions & 32 deletions
Original file line numberDiff line numberDiff line change
@@ -94,6 +94,7 @@ void ESolver_SDFT_PW::check_che(const int nche_in)
9494
void ESolver_SDFT_PW::sKG(const int nche_KG, const double fwhmin, const double wcut,
9595
const double dw_in, const int times)
9696
{
97+
ModuleBase::TITLE(this->classname,"sKG");
9798
ModuleBase::timer::tick(this->classname,"sKG");
9899
cout<<"Calculating conductivity...."<<endl;
99100

@@ -132,7 +133,7 @@ void ESolver_SDFT_PW::sKG(const int nche_KG, const double fwhmin, const double w
132133
stoiter.stofunc.t = dt;
133134
chet.calcoef_pair(&stoiter.stofunc, &Sto_Func<double>::ncos, &Sto_Func<double>::nsin);
134135
chet2.calcoef_pair(&stoiter.stofunc, &Sto_Func<double>::ncos, &Sto_Func<double>::n_sin);
135-
cout<<"Chebyshev precision: "<<abs(chet.coef_complex[nche_KG-1]/chet.coef_complex[0])<<endl;
136+
cout<<"Relative Chebyshev precision: "<<abs(chet.coef_complex[nche_KG-1]/chet.coef_complex[0])<<endl;
136137
ofstream cheofs("Chebycoef");
137138
for(int i = 0 ; i < nche_KG ; ++i)
138139
{
@@ -456,6 +457,8 @@ void ESolver_SDFT_PW::sKG(const int nche_KG, const double fwhmin, const double w
456457

457458
void ESolver_SDFT_PW:: caldos( const int nche_dos, const double sigmain, const double emin, const double emax, const double de, const int npart)
458459
{
460+
ModuleBase::TITLE(this->classname,"caldos");
461+
ModuleBase::timer::tick(this->classname,"caldos");
459462
cout<<"========================="<<endl;
460463
cout<<"###Calculating Dos....###"<<endl;
461464
cout<<"========================="<<endl;
@@ -479,6 +482,7 @@ void ESolver_SDFT_PW:: caldos( const int nche_dos, const double sigmain, const d
479482
int nchip_new = ceil((double)this->stowf.nchip_max / npart);
480483
allorderchi = new std::complex<double> [nchip_new * npwx * nche_dos];
481484
}
485+
ModuleBase::timer::tick(this->classname,"Tracepoly");
482486
cout<<"1. TracepolyA:"<<endl;
483487
for (int ik = 0;ik < nk;ik++)
484488
{
@@ -532,32 +536,32 @@ void ESolver_SDFT_PW:: caldos( const int nche_dos, const double sigmain, const d
532536
}
533537
if(stoiter.method == 2) delete[] allorderchi;
534538

535-
string dosfile = GlobalV::global_out_dir+"DOS1_smearing.dat";
536-
ofstream ofsdos(dosfile.c_str());
539+
ofstream ofsdos;
537540
int ndos = int((emax-emin) / de)+1;
538-
double *dos = new double [ndos];
539-
ModuleBase::GlobalFunc::ZEROS(dos,ndos);
540541
stoiter.stofunc.sigma = sigmain / ModuleBase::Ry_to_eV;
541-
double sum = 0;
542-
double maxerror = 0;
543-
ofsdos<<setw(8)<<"## E(eV) "<<setw(20)<<"dos(eV^-1)"<<setw(20)<<"sum"<<setw(20)<<"Error(eV^-1)"<<endl;
542+
ModuleBase::timer::tick(this->classname,"Tracepoly");
543+
544544
cout<<"2. Dos:"<<endl;
545+
ModuleBase::timer::tick(this->classname,"DOS Loop");
545546
int n10 = ndos/10;
546547
int percent = 10;
548+
double *sto_dos = new double [ndos];
549+
double *ks_dos = new double [ndos];
550+
double *error = new double [ndos];
547551
for(int ie = 0; ie < ndos; ++ie)
548552
{
549-
double KS_dos = 0;
550-
double sto_dos = 0;
553+
double tmpks = 0;
554+
double tmpsto = 0;
551555
stoiter.stofunc.targ_e = (emin + ie * de) / ModuleBase::Ry_to_eV;
552556
if(stoiter.method == 1)
553557
{
554558
che.calcoef_real(&stoiter.stofunc, &Sto_Func<double>::ngauss);
555-
sto_dos = BlasConnector::dot(nche_dos,che.coef_real,1,spolyv,1);
559+
tmpsto = BlasConnector::dot(nche_dos,che.coef_real,1,spolyv,1);
556560
}
557561
else
558562
{
559563
che.calcoef_real(&stoiter.stofunc, &Sto_Func<double>::nroot_gauss);
560-
sto_dos = stoiter.vTMv(che.coef_real,spolyv,nche_dos);
564+
tmpsto = stoiter.vTMv(che.coef_real,spolyv,nche_dos);
561565
}
562566
if(GlobalV::NBANDS > 0)
563567
{
@@ -566,46 +570,66 @@ void ESolver_SDFT_PW:: caldos( const int nche_dos, const double sigmain, const d
566570
double *en=&(this->pelec->ekb(ik, 0));
567571
for(int ib = 0; ib < GlobalV::NBANDS; ++ib)
568572
{
569-
KS_dos += stoiter.stofunc.gauss(en[ib]) * GlobalC::kv.wk[ik] / 2 ;
573+
tmpks += stoiter.stofunc.gauss(en[ib]) * GlobalC::kv.wk[ik] / 2 ;
570574
}
571575
}
572576
}
573-
KS_dos /= GlobalV::NPROC_IN_POOL;
574-
#ifdef __MPI
575-
MPI_Allreduce(MPI_IN_PLACE, &KS_dos, 1, MPI_DOUBLE, MPI_SUM , STO_WORLD);
576-
MPI_Allreduce(MPI_IN_PLACE, &sto_dos, 1, MPI_DOUBLE, MPI_SUM , MPI_COMM_WORLD);
577-
#endif
578-
double tmpre = 0;
577+
tmpks /= GlobalV::NPROC_IN_POOL;
578+
579+
double tmperror = 0;
579580
if(stoiter.method == 1)
580581
{
581-
tmpre = che.coef_real[nche_dos-1] * spolyv[nche_dos-1];
582+
tmperror = che.coef_real[nche_dos-1] * spolyv[nche_dos-1];
582583
}
583584
else
584585
{
585586
const int norder = nche_dos;
586587
double last_coef = che.coef_real[norder-1];
587588
double last_spolyv = spolyv[norder*norder - 1];
588-
tmpre = last_coef *(BlasConnector::dot(norder,che.coef_real,1,spolyv+norder*(norder-1),1)
589+
tmperror = last_coef *(BlasConnector::dot(norder,che.coef_real,1,spolyv+norder*(norder-1),1)
589590
+ BlasConnector::dot(norder,che.coef_real,1,spolyv+norder-1,norder)-last_coef*last_spolyv);
590591
}
591-
#ifdef __MPI
592-
MPI_Allreduce(MPI_IN_PLACE, &tmpre, 1, MPI_DOUBLE, MPI_SUM , MPI_COMM_WORLD);
593-
#endif
594-
if(maxerror < tmpre) maxerror = tmpre;
595-
dos[ie] = (KS_dos + sto_dos) / ModuleBase::Ry_to_eV;
596-
sum += dos[ie];
597-
ofsdos <<setw(8)<< emin + ie * de <<setw(20)<<dos[ie]<<setw(20)<<sum * de <<setw(20) <<tmpre <<endl;
592+
598593
if(ie%n10 == n10 -1)
599594
{
600595
cout<<percent<<"%"<<" ";
601596
percent+=10;
602597
}
598+
sto_dos[ie] = tmpsto;
599+
ks_dos[ie] = tmpks;
600+
error[ie] = tmperror;
603601
}
604-
cout<<endl;
605-
cout<<"Finish DOS"<<endl;
606-
cout<<scientific<<"DOS max Chebyshev Error: "<<maxerror<<endl;
607-
delete[] dos;
602+
#ifdef __MPI
603+
MPI_Allreduce(MPI_IN_PLACE, ks_dos, ndos, MPI_DOUBLE, MPI_SUM , STO_WORLD);
604+
MPI_Allreduce(MPI_IN_PLACE, sto_dos, ndos, MPI_DOUBLE, MPI_SUM , MPI_COMM_WORLD);
605+
MPI_Allreduce(MPI_IN_PLACE, error, ndos, MPI_DOUBLE, MPI_SUM , MPI_COMM_WORLD);
606+
#endif
607+
if(GlobalV::MY_RANK == 0)
608+
{
609+
string dosfile = GlobalV::global_out_dir+"DOS1_smearing.dat";
610+
ofsdos.open(dosfile.c_str());
611+
double maxerror = 0;
612+
double sum = 0;
613+
ofsdos<<setw(8)<<"## E(eV) "<<setw(20)<<"dos(eV^-1)"<<setw(20)<<"sum"<<setw(20)<<"Error(eV^-1)"<<endl;
614+
for(int ie = 0 ; ie < ndos ; ++ie)
615+
{
616+
double tmperror = abs(error[ie]);
617+
if(maxerror < tmperror) maxerror = tmperror;
618+
double dos = (ks_dos[ie] + sto_dos[ie]) / ModuleBase::Ry_to_eV;
619+
sum += dos;
620+
ofsdos <<setw(8)<< emin + ie * de <<setw(20)<< dos <<setw(20)<< sum * de <<setw(20)<< tmperror <<endl;
621+
}
622+
cout<<endl;
623+
cout<<"Finish DOS"<<endl;
624+
cout<<scientific<<"DOS max absolute Chebyshev Error: "<<maxerror<<endl;
625+
ofsdos.close();
626+
}
627+
delete[] sto_dos;
628+
delete[] ks_dos;
629+
delete[] error;
608630
delete[] spolyv;
631+
ModuleBase::timer::tick(this->classname,"DOS Loop");
632+
ModuleBase::timer::tick(this->classname,"caldos");
609633
return;
610634
}
611635

‎source/src_pw/sto_iter.cpp‎

Lines changed: 2 additions & 2 deletions
Original file line numberDiff line numberDiff line change
@@ -201,7 +201,7 @@ void Stochastic_Iter::check_precision(const double ref, const double thr, const
201201
MPI_Allreduce(MPI_IN_PLACE, &error, 1, MPI_DOUBLE, MPI_SUM , MPI_COMM_WORLD);
202202
#endif
203203
double relative_error = abs(error/ref);
204-
GlobalV::ofs_running<<info<<" Chebyshev Precision: "<<relative_error*1e9<<"E-09"<<std::endl;
204+
GlobalV::ofs_running<<info<<"Relative Chebyshev Precision: "<<relative_error*1e9<<"E-09"<<std::endl;
205205
if(relative_error > thr)
206206
{
207207
stringstream ss;
@@ -211,7 +211,7 @@ void Stochastic_Iter::check_precision(const double ref, const double thr, const
211211
ss.clear();
212212
ss<<thr;
213213
ss>>tartxt;
214-
string warningtxt = "( "+info+" Chebyshev error = "+fractxt+" > threshold = "+tartxt+" ) Maybe you should increase the parameter \"nche_sto\" for more accuracy.";
214+
string warningtxt = "( "+info+" relative Chebyshev error = "+fractxt+" > threshold = "+tartxt+" ) Maybe you should increase the parameter \"nche_sto\" for more accuracy.";
215215
ModuleBase::WARNING("Stochastic_Chebychev", warningtxt);
216216
}
217217
//===============================

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