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mohanchenmohanchen
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update 212 and 312 integreate tests about get_wf, refactor the output formats of get_wf
1 parent 8955b86 commit a2e83c1

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13 files changed

+160
-127
lines changed

13 files changed

+160
-127
lines changed

‎source/module_cell/klist.cpp‎

Lines changed: 0 additions & 6 deletions
Original file line numberDiff line numberDiff line change
@@ -1413,12 +1413,6 @@ void K_Vectors::set_after_vc(const int& nspin_in,
14131413
ModuleBase::Matrix3 RT = latvec.Transpose();
14141414
for (int i = 0; i < nks; i++)
14151415
{
1416-
// std::cout << " ik=" << i
1417-
// << " kvec.x=" << kvec_c[i].x
1418-
// << " kvec.y=" << kvec_c[i].y
1419-
// << " kvec.z=" << kvec_c[i].z << std::endl;
1420-
// wrong! kvec_d[i] = RT * kvec_c[i];
1421-
// mohan fixed bug 2011-03-07
14221416
kvec_d[i] = kvec_c[i] * RT;
14231417
}
14241418
kd_done = true;

‎source/module_io/get_wf_lcao.cpp‎

Lines changed: 53 additions & 19 deletions
Original file line numberDiff line numberDiff line change
@@ -65,7 +65,7 @@ void Get_wf_lcao::begin(const UnitCell& ucell,
6565

6666
const double mem_size = sizeof(double) * double(gg.gridt->lgd) * double(nbands) * double(nspin) / 1024.0 / 1024.0;
6767
ModuleBase::Memory::record("Get_wf_lcao::begin", mem_size);
68-
printf(" Estimated on-the-fly memory: %f MB\n", mem_size);
68+
ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running, "On-the-fly memory consumption (MB)", mem_size);
6969

7070
int mode_norm = 0;
7171
if (nbands_istate > 0 && static_cast<int>(out_wfc_norm.size()) == 0)
@@ -87,7 +87,6 @@ void Get_wf_lcao::begin(const UnitCell& ucell,
8787
{
8888
if (bands_picked_[ib])
8989
{
90-
GlobalV::ofs_running << " Electronic wave funciton " << ib + 1 << std::endl;
9190

9291
for (int is = 0; is < nspin; ++is)
9392
{
@@ -97,8 +96,9 @@ void Get_wf_lcao::begin(const UnitCell& ucell,
9796
#ifdef __MPI
9897
wfc_2d_to_grid(psid->get_pointer(), para_orb, wfc_gamma_grid[is], gg.gridt->trace_lo);
9998
#else
100-
// if not MPI enabled, it is the case psid holds a global matrix. use fix_k to switch between different
101-
// spin channels (actually kpoints, because now the same kpoint in different spin channels are treated
99+
// if not MPI enabled, it is the case psid holds a global matrix.
100+
// use fix_k to switch between different spin channels (actually kpoints,
101+
// because now the same kpoint in different spin channels are treated
102102
// as distinct kpoints)
103103

104104
for (int i = 0; i < nbands; ++i)
@@ -114,16 +114,26 @@ void Get_wf_lcao::begin(const UnitCell& ucell,
114114

115115
pes_->charge->save_rho_before_sum_band();
116116

117-
std::stringstream ss;
118-
ss << global_out_dir << "wf" << ib + 1 << "s" << is + 1 << ".cube";
117+
// pint out information
118+
std::stringstream ss_file;
119+
ss_file << "wf" << ib + 1 << "s" << is + 1 << ".cube";
120+
121+
std::stringstream ss_out;
122+
ss_out << global_out_dir << ss_file.str();
123+
124+
std::stringstream ss_info;
125+
ss_info << "Wave func. " << ib+1 << " spin " << is+1 << " saved in";
126+
127+
ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running, ss_info.str(), ss_file.str());
128+
119129

120130
const double ef_tmp = this->pes_->eferm.get_efval(is);
121131
ModuleIO::write_vdata_palgrid(pgrid,
122132
pes_->charge->rho_save[is],
123133
is,
124134
nspin,
125135
0,
126-
ss.str(),
136+
ss_out.str(),
127137
ef_tmp,
128138
&(ucell));
129139
}
@@ -293,7 +303,7 @@ void Get_wf_lcao::begin(const UnitCell& ucell,
293303
const double mem_size
294304
= sizeof(std::complex<double>) * double(gk.gridt->lgd) * double(nbands) * double(nks) / 1024.0 / 1024.0;
295305
ModuleBase::Memory::record("Get_wf_lcao::begin", mem_size);
296-
printf(" Estimated on-the-fly memory %f MB\n", mem_size);
306+
ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running, "On-the-fly memory consumption (MB)", mem_size);
297307

298308
// for pw_wfc in G space
299309
psi::Psi<std::complex<double>> psi_g;
@@ -322,16 +332,13 @@ void Get_wf_lcao::begin(const UnitCell& ucell,
322332
{
323333
if (bands_picked_[ib])
324334
{
325-
GlobalV::ofs_running << " Electronic wave funciton " << ib + 1 << std::endl;
326-
327335
const int nspin0 = (nspin == 2) ? 2 : 1;
328336
for (int ik = 0; ik < nks; ++ik) // the loop of nspin0 is included
329337
{
330338
const int ispin = kv.isk[ik];
331339
ModuleBase::GlobalFunc::ZEROS(pes_->charge->rho[ispin],
332340
pw_wfc->nrxx); // terrible, you make changes on another instance's data???
333341

334-
GlobalV::ofs_running << " k-point " << ik + 1 << std::endl;
335342

336343
// 2d-to-grid conversion is unified into `wfc_2d_to_grid`.
337344
psi->fix_k(ik);
@@ -341,23 +348,50 @@ void Get_wf_lcao::begin(const UnitCell& ucell,
341348
#else
342349
for (int i = 0; i < nbands; ++i)
343350
{
344-
for (int j = 0; j < nlocal; ++j)
345-
wfc_k_grid[ik][i][j] = psi[0](i, j);
351+
for (int j = 0; j < nlocal; ++j)
352+
{
353+
wfc_k_grid[ik][i][j] = psi[0](i, j);
354+
}
346355
}
347356
#endif
348357
// deal with NSPIN=4
349358
gk.cal_env_k(ik, wfc_k_grid[ik][ib], pes_->charge->rho[ispin], kv.kvec_c, kv.kvec_d, ucell);
350359

351-
std::stringstream ss;
352-
ss << global_out_dir << "wf" << ib + 1 << "s" << ispin + 1 << "k" << ik+1 << ".cube";
360+
361+
// ik0 is the real k-point index, starting from 0
362+
int ik0 = kv.ik2iktot[ik];
363+
if(nspin == 2)
364+
{
365+
const int half_k = kv.get_nkstot()/2;
366+
if(ik0 >= half_k)
367+
{
368+
ik0 -= half_k;
369+
}
370+
}
371+
372+
// pint out information
373+
std::stringstream ss_file;
374+
ss_file << "wf" << ib+1 << "s" << ispin + 1 << "k" << ik0+1 << ".cube";
375+
376+
std::stringstream ss_out;
377+
ss_out << global_out_dir << ss_file.str();
378+
379+
std::stringstream ss_info;
380+
ss_info << "Wave func. " << ib+1
381+
<< " spin " << ispin+1
382+
<< " k-point " << ik0+1
383+
<< " saved in";
384+
385+
ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running, ss_info.str(), ss_file.str());
386+
353387
const double ef_tmp = this->pes_->eferm.get_efval(ispin);
354388

355389
ModuleIO::write_vdata_palgrid(pgrid,
356390
pes_->charge->rho[ispin],
357391
ispin,
358392
nspin,
359393
0,
360-
ss.str(),
394+
ss_out.str(),
361395
ef_tmp,
362396
&(ucell),
363397
3,
@@ -416,6 +450,7 @@ void Get_wf_lcao::begin(const UnitCell& ucell,
416450
}
417451

418452
// Output real part
453+
419454
std::stringstream ss_real;
420455
ss_real << global_out_dir << "wf" << ib + 1 << "s" << ispin + 1 << "k" << ik+1 << "real.cube";
421456

@@ -478,9 +513,8 @@ void Get_wf_lcao::select_bands(const int nbands_istate,
478513
bands_below = nbands_istate;
479514
bands_above = nbands_istate;
480515

481-
std::cout << " Plot wave functions below the Fermi surface with " << bands_below << " bands." << std::endl;
482-
483-
std::cout << " Plot wave functions above the Fermi surface with " << bands_above << " bands." << std::endl;
516+
ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running, "Number of states below Fermi energy", bands_below);
517+
ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running, "Number of states above Fermi energy", bands_above);
484518

485519
for (int ib = 0; ib < nbands; ++ib)
486520
{

‎tests/integrate/212_NO_KP_get_wf/INPUT‎

Lines changed: 2 additions & 8 deletions
Original file line numberDiff line numberDiff line change
@@ -5,19 +5,13 @@ suffix autotest
55
#out_wfc_lcao 1
66

77
calculation get_wf
8-
symmetry 0
9-
nbands 4
8+
symmetry -1
9+
nbands 2
1010
nspin 2
11-
stru_file STRU
12-
kpoint_file KPT
1311
pseudo_dir ../../PP_ORB
1412
orbital_dir ../../PP_ORB
1513
latname sc
1614
ecutwfc 25.0
1715
basis_type lcao
1816
scf_thr 1e-10
1917
read_file_dir ./
20-
21-
bx 2
22-
by 2
23-
bz 2

‎tests/integrate/212_NO_KP_get_wf/KPT‎

Lines changed: 1 addition & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -1,4 +1,4 @@
11
K_POINTS
22
0
33
Gamma
4-
2 1 1 0 0 0
4+
3 1 1 0 0 0

‎tests/integrate/212_NO_KP_get_wf/WFC_NAO_K1.txt‎

Lines changed: 8 additions & 18 deletions
Original file line numberDiff line numberDiff line change
@@ -1,24 +1,14 @@
11
1 (index of k points)
22
0 0 0
3-
4 (number of bands)
3+
2 (number of bands)
44
10 (number of orbitals)
55
1 (band)
6-
-7.51325141e-01 (Ry)
7-
5.00000000e-01 (Occupations)
8-
-5.37247453e-01 0.00000000e+00 -3.61676512e-02 0.00000000e+00 -1.54181375e-02 0.00000000e+00 -9.27979655e-17 0.00000000e+00 -1.39891449e-17 0.00000000e+00
9-
-5.37247453e-01 0.00000000e+00 -3.61676512e-02 0.00000000e+00 1.54181375e-02 0.00000000e+00 2.54298206e-16 0.00000000e+00 1.81464533e-18 0.00000000e+00
6+
-7.51324209e-01 (Ry)
7+
3.33333333e-01 (Occupations)
8+
-5.37247451e-01 0.00000000e+00 -3.61675036e-02 0.00000000e+00 -1.54180993e-02 0.00000000e+00 -6.00760481e-17 0.00000000e+00 4.95327447e-17 0.00000000e+00
9+
-5.37247451e-01 0.00000000e+00 -3.61675036e-02 0.00000000e+00 1.54180993e-02 0.00000000e+00 7.40355316e-17 0.00000000e+00 -2.60742120e-17 0.00000000e+00
1010
2 (band)
11-
4.36965965e-01 (Ry)
11+
4.36966415e-01 (Ry)
1212
0.00000000e+00 (Occupations)
13-
-1.75242648e+00 0.00000000e+00 4.89257413e-01 0.00000000e+00 -1.47268290e-02 0.00000000e+00 1.01726396e-15 0.00000000e+00 1.07895593e-16 0.00000000e+00
14-
1.75242648e+00 0.00000000e+00 -4.89257413e-01 0.00000000e+00 -1.47268290e-02 0.00000000e+00 -1.46102799e-15 0.00000000e+00 -5.47368185e-17 0.00000000e+00
15-
3 (band)
16-
7.56866983e-01 (Ry)
17-
0.00000000e+00 (Occupations)
18-
-3.66278998e-02 0.00000000e+00 -5.58494840e-01 0.00000000e+00 -2.64150632e-02 0.00000000e+00 4.34614755e-16 0.00000000e+00 2.92440902e-16 0.00000000e+00
19-
-3.66278998e-02 0.00000000e+00 -5.58494840e-01 0.00000000e+00 2.64150632e-02 0.00000000e+00 -4.47082736e-17 0.00000000e+00 1.25127501e-16 0.00000000e+00
20-
4 (band)
21-
1.96467115e+00 (Ry)
22-
0.00000000e+00 (Occupations)
23-
1.26621401e+00 0.00000000e+00 -9.09975463e-01 0.00000000e+00 6.18536795e-01 0.00000000e+00 -1.00843249e-15 0.00000000e+00 -5.04064978e-17 0.00000000e+00
24-
-1.26621401e+00 0.00000000e+00 9.09975463e-01 0.00000000e+00 6.18536795e-01 0.00000000e+00 1.15018663e-15 0.00000000e+00 1.72311373e-16 0.00000000e+00
13+
-1.75242688e+00 0.00000000e+00 4.89257747e-01 0.00000000e+00 -1.47270024e-02 0.00000000e+00 2.73797359e-16 0.00000000e+00 5.21506844e-17 0.00000000e+00
14+
1.75242688e+00 0.00000000e+00 -4.89257747e-01 0.00000000e+00 -1.47270024e-02 0.00000000e+00 -1.13418218e-16 0.00000000e+00 -1.40732906e-16 0.00000000e+00

‎tests/integrate/212_NO_KP_get_wf/WFC_NAO_K2.txt‎

Lines changed: 9 additions & 19 deletions
Original file line numberDiff line numberDiff line change
@@ -1,24 +1,14 @@
11
2 (index of k points)
2-
0.5 0 0
3-
4 (number of bands)
2+
0.33333333 0 0
3+
2 (number of bands)
44
10 (number of orbitals)
55
1 (band)
6-
-7.50585916e-01 (Ry)
7-
5.00000000e-01 (Occupations)
8-
-5.37487238e-01 5.05781764e-33 -3.74221968e-02 3.77381751e-34 -1.53316097e-02 5.38384630e-33 -8.67933060e-17 1.92130429e-18 -1.25390046e-17 1.76234878e-33
9-
-5.37487238e-01 -1.03201544e-32 -3.74221968e-02 -1.54082613e-33 1.53316097e-02 4.11903470e-33 2.46028787e-16 3.16479002e-18 2.15534356e-18 1.82922083e-33
6+
-7.50769326e-01 (Ry)
7+
3.33333333e-01 (Occupations)
8+
-5.37427336e-01 -1.05559980e-18 -3.71097795e-02 5.89767804e-19 -1.53531997e-02 -2.52000064e-19 -6.10794919e-17 -2.98003376e-04 4.28540990e-17 -6.70070819e-20
9+
-5.37427336e-01 1.15844342e-18 -3.71097795e-02 -5.70793079e-19 1.53531997e-02 -1.99414845e-19 7.22531527e-17 -2.98003376e-04 -2.77072393e-17 7.08987808e-20
1010
2 (band)
11-
4.41930801e-01 (Ry)
11+
4.40705472e-01 (Ry)
1212
0.00000000e+00 (Occupations)
13-
-1.74401014e+00 3.05105466e-32 4.84524188e-01 5.84759402e-32 -8.13241541e-03 3.01592714e-32 1.12073822e-15 -5.47638575e-19 5.66182463e-17 6.04833703e-32
14-
1.74401014e+00 -2.25356989e-32 -4.84524188e-01 1.11774346e-32 -8.13241541e-03 2.38228105e-32 -1.37788616e-15 6.28592524e-19 -6.97506100e-17 4.22331490e-32
15-
3 (band)
16-
7.91841961e-01 (Ry)
17-
0.00000000e+00 (Occupations)
18-
-3.37586596e-02 7.16441059e-32 -5.61663517e-01 6.13782996e-32 -2.86668141e-02 3.28850921e-31 -1.21182629e-16 -1.99831926e-16 -3.51107529e-18 8.64232211e-31
19-
-3.37586596e-02 -1.65683043e-31 -5.61663517e-01 -4.20256005e-31 2.86668141e-02 1.11355041e-31 -3.40224221e-16 1.84099826e-17 4.19485823e-17 6.34165594e-31
20-
4 (band)
21-
2.03015341e+00 (Ry)
22-
0.00000000e+00 (Occupations)
23-
1.29894913e+00 -2.66180716e-30 -9.41645046e-01 3.03895524e-30 6.11115241e-01 -3.38752325e-31 3.18238411e-15 -2.81804799e-16 -1.29275589e-16 -2.70194291e-30
24-
-1.29894913e+00 2.31883836e-30 9.41645046e-01 -8.45316942e-31 6.11115241e-01 -1.40110471e-30 5.97831422e-15 5.59036615e-17 1.75670501e-16 -2.22425734e-30
13+
-1.74611098e+00 1.79777627e-18 4.85703522e-01 2.96309663e-18 -9.76081786e-03 1.02686625e-19 2.79195633e-16 -7.11522605e-04 1.78966954e-16 -2.29212014e-18
14+
1.74611098e+00 -1.30843780e-18 -4.85703522e-01 3.69605802e-18 -9.76081786e-03 -1.72277732e-18 -1.27636301e-16 7.11522605e-04 -9.62680330e-17 1.00089304e-19

‎tests/integrate/212_NO_KP_get_wf/WFC_NAO_K3.txt‎

Lines changed: 9 additions & 19 deletions
Original file line numberDiff line numberDiff line change
@@ -1,24 +1,14 @@
11
3 (index of k points)
2-
0 0 0
3-
4 (number of bands)
2+
0.66666667 0 0
3+
2 (number of bands)
44
10 (number of orbitals)
55
1 (band)
6-
-7.51325141e-01 (Ry)
7-
5.00000000e-01 (Occupations)
8-
-5.37247453e-01 0.00000000e+00 -3.61676512e-02 0.00000000e+00 -1.54181375e-02 0.00000000e+00 -1.15124593e-16 0.00000000e+00 3.79711771e-18 0.00000000e+00
9-
-5.37247453e-01 0.00000000e+00 -3.61676512e-02 0.00000000e+00 1.54181375e-02 0.00000000e+00 -5.16215703e-17 0.00000000e+00 -3.91086987e-17 0.00000000e+00
6+
-7.50769326e-01 (Ry)
7+
3.33333333e-01 (Occupations)
8+
-5.37427336e-01 1.25616529e-18 -3.71097795e-02 -5.11002849e-19 -1.53531997e-02 2.62263916e-19 -7.47922807e-17 2.98003376e-04 4.23522015e-17 1.46891825e-19
9+
-5.37427336e-01 -1.25520762e-18 -3.71097795e-02 6.78972343e-19 1.53531997e-02 3.53226637e-19 7.22078030e-17 2.98003376e-04 -2.67636433e-17 -1.69280472e-19
1010
2 (band)
11-
4.36965965e-01 (Ry)
11+
4.40705472e-01 (Ry)
1212
0.00000000e+00 (Occupations)
13-
-1.75242648e+00 0.00000000e+00 4.89257413e-01 0.00000000e+00 -1.47268290e-02 0.00000000e+00 -1.74777432e-16 0.00000000e+00 4.40331808e-17 0.00000000e+00
14-
1.75242648e+00 0.00000000e+00 -4.89257413e-01 0.00000000e+00 -1.47268290e-02 0.00000000e+00 4.77612332e-16 0.00000000e+00 4.58834870e-17 0.00000000e+00
15-
3 (band)
16-
7.56866983e-01 (Ry)
17-
0.00000000e+00 (Occupations)
18-
-3.66278998e-02 0.00000000e+00 -5.58494840e-01 0.00000000e+00 -2.64150632e-02 0.00000000e+00 -9.16920770e-16 0.00000000e+00 5.39575981e-16 0.00000000e+00
19-
-3.66278998e-02 0.00000000e+00 -5.58494840e-01 0.00000000e+00 2.64150632e-02 0.00000000e+00 -3.43628488e-16 0.00000000e+00 -1.76088507e-16 0.00000000e+00
20-
4 (band)
21-
1.96467115e+00 (Ry)
22-
0.00000000e+00 (Occupations)
23-
1.26621401e+00 0.00000000e+00 -9.09975463e-01 0.00000000e+00 6.18536795e-01 0.00000000e+00 -1.84507816e-16 0.00000000e+00 3.90037830e-16 0.00000000e+00
24-
-1.26621401e+00 0.00000000e+00 9.09975463e-01 0.00000000e+00 6.18536795e-01 0.00000000e+00 3.27448565e-16 0.00000000e+00 -2.50630162e-16 0.00000000e+00
13+
-1.74611098e+00 -4.13533757e-18 4.85703522e-01 -4.94201126e-18 -9.76081786e-03 1.06240055e-18 2.77206952e-16 7.11522605e-04 1.61957571e-16 2.65671499e-18
14+
1.74611098e+00 2.68898237e-18 -4.85703522e-01 -7.21715533e-18 -9.76081786e-03 5.06512961e-19 -1.24025501e-16 -7.11522605e-04 -9.08141901e-17 4.33505600e-20

‎tests/integrate/212_NO_KP_get_wf/WFC_NAO_K4.txt‎

Lines changed: 9 additions & 19 deletions
Original file line numberDiff line numberDiff line change
@@ -1,24 +1,14 @@
11
4 (index of k points)
2-
0.5 0 0
3-
4 (number of bands)
2+
0 0 0
3+
2 (number of bands)
44
10 (number of orbitals)
55
1 (band)
6-
-7.50585916e-01 (Ry)
7-
5.00000000e-01 (Occupations)
8-
-5.37487238e-01 9.12474831e-33 -3.74221968e-02 -7.07722422e-33 -1.53316097e-02 -2.70363717e-33 -1.13313111e-16 1.89940337e-18 4.03489393e-18 1.08316868e-34
9-
-5.37487238e-01 -2.78106354e-33 -3.74221968e-02 8.84577359e-33 1.53316097e-02 1.16303346e-33 -5.02652827e-17 3.14288910e-18 -3.90341293e-17 7.08680799e-34
6+
-7.51324209e-01 (Ry)
7+
3.33333333e-01 (Occupations)
8+
-5.37247451e-01 0.00000000e+00 -3.61675036e-02 0.00000000e+00 -1.54180993e-02 0.00000000e+00 2.25946347e-17 0.00000000e+00 -3.23946428e-17 0.00000000e+00
9+
-5.37247451e-01 0.00000000e+00 -3.61675036e-02 0.00000000e+00 1.54180993e-02 0.00000000e+00 -4.69322153e-17 0.00000000e+00 9.89372825e-18 0.00000000e+00
1010
2 (band)
11-
4.41930801e-01 (Ry)
11+
4.36966415e-01 (Ry)
1212
0.00000000e+00 (Occupations)
13-
-1.74401014e+00 -4.39474061e-32 4.84524188e-01 -5.70332290e-32 -8.13241541e-03 -2.37510553e-32 -2.09138561e-16 -8.77960587e-19 5.50892923e-17 -3.18164793e-33
14-
1.74401014e+00 3.57043711e-32 -4.84524188e-01 -4.14453183e-32 -8.13241541e-03 -5.72071820e-33 4.55727273e-16 2.98270512e-19 4.91117515e-17 -1.28239050e-33
15-
3 (band)
16-
7.91841961e-01 (Ry)
17-
0.00000000e+00 (Occupations)
18-
-3.37586596e-02 -1.73803127e-32 -5.61663517e-01 -4.62830134e-31 -2.86668141e-02 -2.12952468e-31 -8.98361015e-16 -2.06337431e-16 5.26090671e-16 -1.36889712e-31
19-
-3.37586596e-02 1.37322218e-31 -5.61663517e-01 1.70759788e-31 2.86668141e-02 9.24468807e-33 -5.21378872e-16 1.19044780e-17 -1.43727548e-16 -2.10194608e-32
20-
4 (band)
21-
2.03015341e+00 (Ry)
22-
0.00000000e+00 (Occupations)
23-
1.29894913e+00 3.10874995e-31 -9.41645046e-01 -3.88515488e-31 6.11115241e-01 -1.09667141e-31 -1.72852931e-16 -2.56340769e-16 4.20244960e-16 -6.16219285e-32
24-
-1.29894913e+00 -2.52535614e-31 9.41645046e-01 5.43068259e-31 6.11115241e-01 -1.44778647e-32 2.59373161e-16 8.13676921e-17 -2.54197051e-16 4.06073096e-32
13+
-1.75242688e+00 0.00000000e+00 4.89257747e-01 0.00000000e+00 -1.47270024e-02 0.00000000e+00 -2.23164913e-16 0.00000000e+00 -1.71182391e-16 0.00000000e+00
14+
1.75242688e+00 0.00000000e+00 -4.89257747e-01 0.00000000e+00 -1.47270024e-02 0.00000000e+00 -2.19012650e-16 0.00000000e+00 1.56688230e-16 0.00000000e+00

‎tests/integrate/212_NO_KP_get_wf/WFC_NAO_K5.txt‎

Lines changed: 14 additions & 0 deletions
Original file line numberDiff line numberDiff line change
@@ -0,0 +1,14 @@
1+
5 (index of k points)
2+
0.33333333 0 0
3+
2 (number of bands)
4+
10 (number of orbitals)
5+
1 (band)
6+
-7.50769326e-01 (Ry)
7+
3.33333333e-01 (Occupations)
8+
-5.37427336e-01 -1.06901834e-18 -3.71097795e-02 9.88948368e-19 -1.53531997e-02 1.80111026e-20 1.14141119e-17 -2.98003376e-04 -3.06324474e-17 -1.14953806e-19
9+
-5.37427336e-01 1.17059117e-18 -3.71097795e-02 -6.82945997e-19 1.53531997e-02 1.67973109e-19 -5.00148318e-17 -2.98003376e-04 9.69124493e-18 4.66316044e-20
10+
2 (band)
11+
4.40705472e-01 (Ry)
12+
0.00000000e+00 (Occupations)
13+
-1.74611098e+00 -2.08369602e-18 4.85703522e-01 -1.37343732e-17 -9.76081786e-03 1.67507422e-18 -3.24174080e-17 -7.11522605e-04 -2.44161562e-16 -1.32000126e-18
14+
1.74611098e+00 -7.08124980e-19 -4.85703522e-01 -1.23075988e-17 -9.76081786e-03 2.63869504e-18 -1.40848625e-16 7.11522605e-04 1.21290669e-16 1.14340373e-18

‎tests/integrate/212_NO_KP_get_wf/WFC_NAO_K6.txt‎

Lines changed: 14 additions & 0 deletions
Original file line numberDiff line numberDiff line change
@@ -0,0 +1,14 @@
1+
6 (index of k points)
2+
0.66666667 0 0
3+
2 (number of bands)
4+
10 (number of orbitals)
5+
1 (band)
6+
-7.50769326e-01 (Ry)
7+
3.33333333e-01 (Occupations)
8+
-5.37427336e-01 8.61417023e-19 -3.71097795e-02 -6.23082852e-19 -1.53531997e-02 2.44581316e-21 1.16838265e-17 2.98003376e-04 -2.92860654e-17 8.50798608e-20
9+
-5.37427336e-01 -9.02644351e-19 -3.71097795e-02 5.33082486e-19 1.53531997e-02 -1.02404229e-19 -5.05065573e-17 2.98003376e-04 1.04755659e-17 -9.40792559e-20
10+
2 (band)
11+
4.40705472e-01 (Ry)
12+
0.00000000e+00 (Occupations)
13+
-1.74611098e+00 2.39469645e-18 4.85703522e-01 1.09268415e-17 -9.76081786e-03 -1.48128168e-18 -3.40426592e-17 7.11522605e-04 -2.47663622e-16 3.17776521e-18
14+
1.74611098e+00 3.42509704e-19 -4.85703522e-01 1.00219566e-17 -9.76081786e-03 -9.76641093e-19 -1.37890471e-16 -7.11522605e-04 1.27874741e-16 -1.32051002e-18

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