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QianruipkuQianruipku
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delete redundant codes
1 parent e4f4d20 commit 072e395

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2 files changed

+3
-325
lines changed

2 files changed

+3
-325
lines changed

‎source/module_esolver/esolver_sdft_pw.cpp‎

Lines changed: 0 additions & 51 deletions
Original file line numberDiff line numberDiff line change
@@ -49,57 +49,6 @@ void ESolver_SDFT_PW::beforescf(const int istep)
4949
{
5050
ESolver_KS_PW::beforescf(istep);
5151
if(istep > 0 && INPUT.nbands_sto != 0) Update_Sto_Orbitals(this->stowf, INPUT.seed_sto);
52-
// if(NITER==0)
53-
// {
54-
// int iter = 1;
55-
// ETHR = 0.1*DRHO2/ std::max(1.0, CHR.nelec);
56-
// double *h_diag = new double[wf.npwx * NPOL];
57-
// for (int ik = 0;ik < kv.nks;ik++)
58-
// {
59-
// if(NBANDS > 0 && MY_STOGROUP == 0)
60-
// {
61-
// this->c_bands_k(ik,h_diag,istep+1);
62-
// }
63-
// else
64-
// {
65-
// hm.hpw.init_k(ik);
66-
// }
67-
// if(NBANDS > 0)
68-
// {
69-
// MPI_Bcast(wf.evc[ik].c, wf.npwx*NBANDS*2, MPI_DOUBLE , 0, PARAPW_WORLD);
70-
// MPI_Bcast(wf.ekb[ik], NBANDS, MPI_DOUBLE, 0, PARAPW_WORLD);
71-
// }
72-
// stoiter.stoche.ndmin = wf.npw;
73-
// stoiter.orthog(ik);
74-
// stoiter.checkemm(ik,iter);
75-
// }
76-
// for (int ik = 0;ik < kv.nks;ik++)
77-
// {
78-
// //init k
79-
// if(kv.nks > 1) hm.hpw.init_k(ik);
80-
// stoiter.stoche.ndmin = wf.npw;
81-
82-
// stoiter.sumpolyval_k(ik);
83-
// }
84-
// delete [] h_diag;
85-
// stoiter.itermu(iter);
86-
// stoiter.stoche.calcoef(Stochastic_Iter::nroot_fd);
87-
// for(int ik = 0; ik < kv.nks; ++ik)
88-
// {
89-
// //init k
90-
// if(kv.nks > 1) hm.hpw.init_k(ik);
91-
// stoiter.stoche.ndmin = wf.npw;
92-
// complex<double> * out, *pchi;
93-
// out = stowf.shchi[ik].c;
94-
// if(NBANDS > 0)
95-
// pchi = stowf.chiortho[ik].c;
96-
// else
97-
// pchi = stowf.chi0[ik].c;
98-
99-
// stoiter.stoche.calfinalvec(stoiter.stohchi.hchi_reciprocal, pchi, out, stoiter.nchip[ik]);
100-
// }
101-
102-
// }
10352
}
10453

10554
void ESolver_SDFT_PW::eachiterfinish(int iter)

‎source/src_pw/sto_iter.cpp‎

Lines changed: 3 additions & 274 deletions
Original file line numberDiff line numberDiff line change
@@ -164,13 +164,6 @@ void Stochastic_Iter::itermu(int &iter)
164164
double ne3;
165165
double mu3;
166166

167-
//test the domin of mu
168-
/*for(mu = -5; mu<5;mu+=0.2)
169-
{
170-
ne3 = calne();
171-
cout<<"mu: "<<mu<<" ; ne: "<<ne3<<endl;
172-
}
173-
exit(0);*/
174167
while(ne1 > targetne)
175168
{
176169
ne2 = ne1;
@@ -208,8 +201,7 @@ void Stochastic_Iter::itermu(int &iter)
208201
mu2 = mu3;
209202
}
210203
Dne = abs(targetne - ne3);
211-
//cout<<setw(20)<<"targetne"<<setw(20)<<"ne"<<setw(20)<<"mu"<<setw(20)<<"Dne"<<endl;
212-
//cout<<setw(20)<<targetne<<setw(20)<<ne3<<setw(20)<<mu3<<setw(20)<<Dne<<endl;
204+
213205
count++;
214206
if(count > 60)
215207
{
@@ -388,11 +380,7 @@ void Stochastic_Iter::sum_stoband(Stochastic_WF& stowf)
388380
pchi = stowf.chi0[ik].c;
389381

390382
stoche.calfinalvec(stohchi.hchi_reciprocal, pchi, out, nchip[ik]);
391-
//hout = new complex<double> [npwall];
392-
//stohchi.hchi_reciprocal(out,hout,nchip);
393-
//stok_eband = Diago_CG::ddot_real(npwall, out, hout,false) * DeltaE
394-
// + Diago_CG::ddot_real(npwall, out, out,false) * Ebar;
395-
//sto_eband += stok_eband * kv.wk[ik];
383+
396384
std::complex<double> *tmpout = out;
397385
for(int ichi = 0; ichi < nchip[ik] ; ++ichi)
398386
{
@@ -408,33 +396,8 @@ void Stochastic_Iter::sum_stoband(Stochastic_WF& stowf)
408396
}
409397
tmpout+=npwx;
410398
}
411-
//delete [] hout;
412399
}
413-
//for(int ip = 0 ; ip < NPOOL ; ++ip)
414-
//{
415-
// MPI_Barrier(MPI_COMM_WORLD);
416-
// if(ip == MY_POOL)
417-
// {
418-
// if(RANK_IN_POOL==0)
419-
// {
420-
// cout.clear();
421-
// for(int ik = 0; ik < kv.nks; ++ik)
422-
// {
423-
// complex<double> *tmpout = STO_WF.shchi[ik].c;
424-
// for(int ichi = 0; ichi < nchip[ik] ; ++ichi)
425-
// {
426-
// for(int ig = 0; ig < kv.ngk[ik]; ++ig)
427-
// {
428-
// if(ig%100==0) cout<<tmpout[ig]<<" ";
429-
// }
430-
// cout<<endl;
431-
// tmpout+=npwx;
432-
// }
433-
// }
434-
// if(MY_RANK!=0) cout.setstate(ios::failbit);
435-
// }
436-
// }
437-
//}
400+
438401
GlobalC::CHR.rho_mpi();
439402
for(int ir = 0; ir < nrxx ; ++ir)
440403
{
@@ -571,237 +534,3 @@ double Stochastic_Iter:: nfdlnfd(double e)
571534
return f * log(f) + (1-f) * log(1-f);
572535
}
573536
}
574-
575-
576-
577-
// void Stochastic_Iter:: test(const int & ik)
578-
// {
579-
//=====================test============================
580-
/*
581-
complex<double> *in = new complex<double> [pw.nrxx];
582-
583-
complex<double> *chig1 = new complex<double> [wf.npw];
584-
complex<double> *chig2 = new complex<double> [wf.npw];
585-
ZEROS(in,pw.nrxx);
586-
ZEROS(in2,pw.nrxx);*/
587-
588-
//---------------------------------------------------
589-
/*//test hermit property of hchi matrix
590-
Emin = -1;
591-
Emax = 1;
592-
Stochastic_hchi:: Emin = this -> Emin;
593-
Stochastic_hchi:: Emax = this -> Emax;
594-
complex<double> *out = new complex<double> [pw.nrxx];
595-
complex<double> *in2 = new complex<double> [pw.nrxx];
596-
cout<<"------------------------------------"<<endl;
597-
complex<double> cij,cji;
598-
double dc;
599-
for(int i = 0 ; i < 300 ; ++i)
600-
{
601-
if( i % 10 == 0)
602-
cout<<"We are testing "<<i+1 <<" rows..."<<endl;
603-
for(int j = i+1; j < 300 ; ++j)
604-
{
605-
in2[j] = 1;
606-
stohchi.hchi_real(in2,out);
607-
cij = out[i];
608-
in2[j] = 0;
609-
in2[i] = 1;
610-
stohchi.hchi_real(in2,out);
611-
cji = out[j];
612-
in2[i] = 0;
613-
dc = abs(conj(cij)-cji);
614-
if(dc > 1e-6)
615-
{
616-
cout<<"(i,j) = ("<<i+1<<" , "<<j+1<<") ; cij = "<<cij<<" ; cji = "<<cji<<endl;
617-
}
618-
619-
}
620-
}
621-
cout<<"------------------------------------"<<endl;
622-
delete[] out;
623-
delete[] in2;*/
624-
//---------------------------------------------------
625-
626-
//-------------------------------------------------------
627-
//compare hchi_reciprocal and h_psi
628-
/*Emin = -1;
629-
Emax = 1;
630-
Stochastic_hchi:: Emin = this -> Emin;
631-
Stochastic_hchi:: Emax = this -> Emax;
632-
633-
int m = 5;
634-
complex<double> *chig1 = new complex<double> [wf.npwx*m];
635-
complex<double> *chig2 = new complex<double> [wf.npwx*m];
636-
complex<double> *hchig = new complex<double> [wf.npwx*m];
637-
//complex<double> *kswf = &wf.evc[ik](0,0);
638-
complex<double> *kswf = STO_WF.chi0[ik].c;
639-
640-
stohchi.hchi_reciprocal(kswf,chig1,m);
641-
hm.hpw.h_psi( kswf , chig2, m);
642-
cout<<"==================ik="<<ik<<"====================================="<<endl;
643-
if(MY_RANK==0)
644-
for(int ib = 0 ; ib < m ; ++ib)
645-
{
646-
cout<<wf.npw<<" "<<wf.npwx<<endl;
647-
for(int i = 0; i<wf.npw;++i)
648-
{
649-
if(i % 100 == 0 )
650-
cout<<kswf[i+ib*wf.npwx]<<" "<<chig1[i+ib*wf.npwx]<<" "<<chig2[i+ib*wf.npwx]<<endl;
651-
}
652-
cout<<"-------------------------------------------------------------"<<endl;
653-
}
654-
cout<<"++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++"<<endl;
655-
MPI_Barrier(MPI_COMM_WORLD);
656-
657-
if(MY_RANK==1)
658-
{
659-
cout.clear();
660-
661-
for(int ib = 0 ; ib < m ; ++ib)
662-
{
663-
cout<<wf.npw<<" "<<wf.npwx<<endl;
664-
for(int i = 0; i<wf.npw;++i)
665-
{
666-
if(i % 100 == 0 )
667-
cout<<kswf[i+ib*wf.npwx]<<" "<<chig1[i+ib*wf.npwx]<<" "<<chig2[i+ib*wf.npwx]<<endl;
668-
}
669-
cout<<"-------------------------------------------------------------"<<endl;
670-
}
671-
cout.setstate(ios::failbit);
672-
}
673-
MPI_Barrier(MPI_COMM_WORLD);
674-
if(MY_RANK==3)
675-
{
676-
cout.clear();
677-
678-
for(int ib = 0 ; ib < m ; ++ib)
679-
{
680-
cout<<wf.npw<<" "<<wf.npwx<<endl;
681-
for(int i = 0; i<wf.npw;++i)
682-
{
683-
if(i % 100 == 0 )
684-
cout<<kswf[i+ib*wf.npwx]<<" "<<chig1[i+ib*wf.npwx]<<" "<<chig2[i+ib*wf.npwx]<<endl;
685-
}
686-
cout<<"-------------------------------------------------------------"<<endl;
687-
}
688-
cout.setstate(ios::failbit);
689-
}
690-
MPI_Barrier(MPI_COMM_WORLD);
691-
cout<<"================================================================"<<endl;
692-
cout<<endl;
693-
delete[] chig1;
694-
delete[] chig2;
695-
if(ik == kv.nks-1) exit(0);*/
696-
//---------------------------------------------------
697-
698-
//---------------------------------------------------
699-
//compare eigen energy
700-
/*
701-
int * GRA_index = stohchi.GRA_index;
702-
complex<double> *chigout = new complex<double> [wf.npw];
703-
complex<double> *wave = new complex<double> [pw.nrxx];
704-
complex<double> *waveout = new complex<double> [pw.nrxx];
705-
Emax = 1000;
706-
Emin = 0;
707-
Stochastic_hchi:: Emin = this->Emin;
708-
Stochastic_hchi:: Emax = this->Emax;
709-
double Ebar = (Emax + Emin)/2;
710-
double DeltaE = (Emax - Emin)/2;
711-
fftw_plan pp=fftw_plan_dft_3d(pw.nx,pw.ny,pw.nz,(fftw_complex *)wave,(fftw_complex *)wave, FFTW_BACKWARD, FFTW_ESTIMATE);
712-
for(int ib = 0 ; ib < NBANDS ; ++ib)
713-
{
714-
complex<double> *kswf = &wf.evc[0](ib,0);
715-
hm.hpw.h_psi( kswf , chigout);
716-
double energy = 0;
717-
double norm1 =0;
718-
ZEROS(wave,pw.nrxx);
719-
for(int ig = 0 ; ig < wf.npw ; ++ig)
720-
{
721-
energy += real(conj(kswf[ig]) * chigout[ig]);
722-
norm1 += norm (kswf[ig]);
723-
wave[GRA_index[ig]] = kswf[ig];
724-
}
725-
fftw_execute(pp);
726-
stohchi.hchi_real(wave,waveout);
727-
double energy2 = 0;
728-
double norm2 =0;
729-
for(int ir = 0 ; ir < pw.nrxx ; ++ir)
730-
{
731-
energy2 += real(conj(wave[ir]) * waveout[ir]) * DeltaE + Ebar * norm(wave[ir]);
732-
norm2 += norm(wave[ir]);
733-
}
734-
735-
736-
cout<<"BAND "<<ib+1<<" "<<energy/norm1<<" "<<energy2/norm2<<endl;
737-
}
738-
delete []chigout;
739-
delete []wave;
740-
delete []waveout;*/
741-
//---------------------------------------------------
742-
743-
//---------------------------------------------------
744-
//test ne
745-
/*
746-
int * GRA_index = stohchi.GRA_index;
747-
complex<double> *wave = new complex<double> [pw.nrxx];
748-
complex<double> *waveout = new complex<double> [pw.nrxx];
749-
Emax = 750;
750-
Emin = -100;
751-
Stochastic_hchi:: Emin = this->Emin;
752-
Stochastic_hchi:: Emax = this->Emax;
753-
mu = en.ef;
754-
stoche.calcoef(this->nfd);
755-
fftw_plan pp=fftw_plan_dft_3d(pw.nx,pw.ny,pw.nz,(fftw_complex *)wave,(fftw_complex *)wave, FFTW_BACKWARD, FFTW_ESTIMATE);
756-
for(int ib = 0 ; ib < NBANDS ; ++ib)
757-
{
758-
ZEROS(wave,pw.nrxx);
759-
complex<double> *kswf = &wf.evc[0](ib,0);
760-
for(int ig = 0 ; ig < wf.npw ; ++ig)
761-
{
762-
wave[GRA_index[ig]] = kswf[ig];
763-
}
764-
fftw_execute(pp);
765-
double ne =0;
766-
double norm1 = 0;
767-
stoche.calresult(stohchi.hchi_real, pw.nrxx, wave, waveout);
768-
for(int ir = 0 ; ir < pw.nrxx ; ++ir)
769-
{
770-
ne += real(conj(wave[ir]) * waveout[ir]);
771-
norm1 += norm(wave[ir]);
772-
}
773-
cout<<"Ne of Band "<<ib+1<<" is "<<ne/norm1 * kv.wk[0]<<endl;
774-
}
775-
delete []wave;
776-
delete []waveout;*/
777-
778-
//-------------------------------------------------------------
779-
//test orthogonal
780-
/*int npw=wf.npw;
781-
char transC='C';
782-
char transN='N';
783-
int nchip = STO_WF.nchip;
784-
complex<double> *wave = new complex<double> [nchip*npw];
785-
for(int i = 0; i < nchip*npw; ++i)
786-
{
787-
wave[i]=STO_WF.chi0[0].c[i];
788-
}
789-
complex<double> *sum = new complex<double> [nchip * nchip];
790-
zgemm_(&transC, &transN, &nchip, &nchip, &npw, &ONE, STO_WF.chi0[0].c, &npw, wave, &npw, &ZERO, sum, &nchip);
791-
Parallel_Reduce::reduce_complex_double_pool(sum, nchip * nchip);
792-
if(MY_RANK!=0) cout.clear();
793-
double abs2 = 0;
794-
for(int i=0;i<nchip * nchip;++i)
795-
{
796-
if(i%nchip==int(i%nchip)) continue;
797-
abs2+=norm(sum[i]);
798-
}
799-
cout<<abs2/nchip<<endl;
800-
delete [] sum;
801-
delete [] wave;
802-
if(MY_RANK!=0) cout.setstate(ios::failbit);*/
803-
//-------------------------------------------------------------
804-
805-
806-
//=====================================================
807-
// }

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