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AsTonyshmentAsTonyshment
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Fix segmentation fault in integrate test 312_NO_GO_wfc_get_wf
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+95
-92
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2 files changed

+95
-92
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‎source/module_io/get_wf_lcao.cpp‎

Lines changed: 94 additions & 91 deletions
Original file line numberDiff line numberDiff line change
@@ -1,6 +1,5 @@
11
#include "get_wf_lcao.h"
22

3-
#include "module_parameter/parameter.h"
43
#include "module_base/global_function.h"
54
#include "module_base/global_variable.h"
65
#include "module_base/memory.h"
@@ -9,6 +8,7 @@
98
#include "module_io/cube_io.h"
109
#include "module_io/write_wfc_pw.h"
1110
#include "module_io/write_wfc_r.h"
11+
#include "module_parameter/parameter.h"
1212
IState_Envelope::IState_Envelope(const elecstate::ElecState* pes)
1313
{
1414
pes_ = pes;
@@ -124,13 +124,13 @@ void IState_Envelope::begin(const UnitCell& ucell,
124124

125125
const double ef_tmp = this->pes_->eferm.get_efval(is);
126126
ModuleIO::write_vdata_palgrid(pgrid,
127-
pes_->charge->rho_save[is],
128-
is,
129-
nspin,
130-
0,
131-
ss.str(),
132-
ef_tmp,
133-
&(ucell));
127+
pes_->charge->rho_save[is],
128+
is,
129+
nspin,
130+
0,
131+
ss.str(),
132+
ef_tmp,
133+
&(ucell));
134134
}
135135
}
136136
}
@@ -150,81 +150,84 @@ void IState_Envelope::begin(const UnitCell& ucell,
150150
// Set this->bands_picked_ according to the mode
151151
select_bands(nbands_istate, out_wfc_re_im, nbands, nelec, mode_re_im, fermi_band);
152152

153-
// Calculate out_wfc_re_im
154-
for (int ib = 0; ib < nbands; ++ib)
153+
if (out_wfc_pw || out_wfc_r)
155154
{
156-
if (bands_picked_[ib])
155+
// Calculate out_wfc_re_im
156+
for (int ib = 0; ib < nbands; ++ib)
157157
{
158-
std::cout << " Performing grid integral over real space grid for band " << ib + 1 << "..." << std::endl;
159-
160-
for (int is = 0; is < nspin; ++is)
158+
if (bands_picked_[ib])
161159
{
162-
ModuleBase::GlobalFunc::ZEROS(pes_->charge->rho[is], pw_wfc->nrxx);
160+
std::cout << " Performing grid integral over real space grid for band " << ib + 1 << "..." << std::endl;
163161

164-
psid->fix_k(is);
162+
for (int is = 0; is < nspin; ++is)
163+
{
164+
ModuleBase::GlobalFunc::ZEROS(pes_->charge->rho[is], pw_wfc->nrxx);
165+
166+
psid->fix_k(is);
165167
#ifdef __MPI
166-
wfc_2d_to_grid(psid->get_pointer(), para_orb, wfc_gamma_grid[is], gg.gridt->trace_lo);
168+
wfc_2d_to_grid(psid->get_pointer(), para_orb, wfc_gamma_grid[is], gg.gridt->trace_lo);
167169
#else
168-
// if not MPI enabled, it is the case psid holds a global matrix. use fix_k to switch between different
169-
// spin channels (actually kpoints, because now the same kpoint in different spin channels are treated
170-
// as distinct kpoints)
170+
// if not MPI enabled, it is the case psid holds a global matrix. use fix_k to switch between
171+
// different spin channels (actually kpoints, because now the same kpoint in different spin channels
172+
// are treated as distinct kpoints)
171173

172-
for (int i = 0; i < nbands; ++i)
173-
{
174-
for (int j = 0; j < nlocal; ++j)
174+
for (int i = 0; i < nbands; ++i)
175175
{
176-
wfc_gamma_grid[is][i][j] = psid[0](i, j);
176+
for (int j = 0; j < nlocal; ++j)
177+
{
178+
wfc_gamma_grid[is][i][j] = psid[0](i, j);
179+
}
177180
}
178-
}
179181
#endif
180182

181-
gg.cal_env(wfc_gamma_grid[is][ib], pes_->charge->rho[is], ucell);
183+
gg.cal_env(wfc_gamma_grid[is][ib], pes_->charge->rho[is], ucell);
182184

183-
pes_->charge->save_rho_before_sum_band();
185+
pes_->charge->save_rho_before_sum_band();
184186

185-
const double ef_tmp = this->pes_->eferm.get_efval(is);
187+
const double ef_tmp = this->pes_->eferm.get_efval(is);
186188

187-
// only for gamma_only now
188-
psi_g.fix_k(is);
189-
this->set_pw_wfc(pw_wfc, is, ib, nspin, pes_->charge->rho, psi_g);
189+
// only for gamma_only now
190+
psi_g.fix_k(is);
191+
this->set_pw_wfc(pw_wfc, is, ib, nspin, pes_->charge->rho, psi_g);
190192

191-
// Calculate real-space wave functions
192-
psi_g.fix_k(is);
193-
std::vector<std::complex<double>> wfc_r(pw_wfc->nrxx);
194-
pw_wfc->recip2real(&psi_g(ib, 0), wfc_r.data(), is);
193+
// Calculate real-space wave functions
194+
psi_g.fix_k(is);
195+
std::vector<std::complex<double>> wfc_r(pw_wfc->nrxx);
196+
pw_wfc->recip2real(&psi_g(ib, 0), wfc_r.data(), is);
195197

196-
// Extract real and imaginary parts
197-
std::vector<double> wfc_real(pw_wfc->nrxx);
198-
std::vector<double> wfc_imag(pw_wfc->nrxx);
199-
for (int ir = 0; ir < pw_wfc->nrxx; ++ir)
200-
{
201-
wfc_real[ir] = wfc_r[ir].real();
202-
wfc_imag[ir] = wfc_r[ir].imag();
203-
}
198+
// Extract real and imaginary parts
199+
std::vector<double> wfc_real(pw_wfc->nrxx);
200+
std::vector<double> wfc_imag(pw_wfc->nrxx);
201+
for (int ir = 0; ir < pw_wfc->nrxx; ++ir)
202+
{
203+
wfc_real[ir] = wfc_r[ir].real();
204+
wfc_imag[ir] = wfc_r[ir].imag();
205+
}
204206

205-
// Output real part
206-
std::stringstream ss_real;
207-
ss_real << global_out_dir << "BAND" << ib + 1 << "_GAMMA" << "_SPIN" << is + 1 << "_REAL.cube";
208-
ModuleIO::write_vdata_palgrid(pgrid,
209-
wfc_real.data(),
210-
is,
211-
nspin,
212-
0,
213-
ss_real.str(),
214-
ef_tmp,
215-
&(ucell));
216-
217-
// Output imaginary part
218-
std::stringstream ss_imag;
219-
ss_imag << global_out_dir << "BAND" << ib + 1 << "_GAMMA" << "_SPIN" << is + 1 << "_IMAG.cube";
220-
ModuleIO::write_vdata_palgrid(pgrid,
221-
wfc_imag.data(),
222-
is,
223-
nspin,
224-
0,
225-
ss_imag.str(),
226-
ef_tmp,
227-
&(ucell));
207+
// Output real part
208+
std::stringstream ss_real;
209+
ss_real << global_out_dir << "BAND" << ib + 1 << "_GAMMA" << "_SPIN" << is + 1 << "_REAL.cube";
210+
ModuleIO::write_vdata_palgrid(pgrid,
211+
wfc_real.data(),
212+
is,
213+
nspin,
214+
0,
215+
ss_real.str(),
216+
ef_tmp,
217+
&(ucell));
218+
219+
// Output imaginary part
220+
std::stringstream ss_imag;
221+
ss_imag << global_out_dir << "BAND" << ib + 1 << "_GAMMA" << "_SPIN" << is + 1 << "_IMAG.cube";
222+
ModuleIO::write_vdata_palgrid(pgrid,
223+
wfc_imag.data(),
224+
is,
225+
nspin,
226+
0,
227+
ss_imag.str(),
228+
ef_tmp,
229+
&(ucell));
230+
}
228231
}
229232
}
230233
}
@@ -240,7 +243,7 @@ void IState_Envelope::begin(const UnitCell& ucell,
240243

241244
if (out_wfc_r)
242245
{
243-
ModuleIO::write_psi_r_1(ucell,psi_g, pw_wfc, "wfc_realspace", false, kv);
246+
ModuleIO::write_psi_r_1(ucell, psi_g, pw_wfc, "wfc_realspace", false, kv);
244247
}
245248

246249
for (int is = 0; is < nspin; ++is)
@@ -359,15 +362,15 @@ void IState_Envelope::begin(const UnitCell& ucell,
359362
const double ef_tmp = this->pes_->eferm.get_efval(ispin);
360363

361364
ModuleIO::write_vdata_palgrid(pgrid,
362-
pes_->charge->rho[ispin],
363-
ispin,
364-
nspin,
365-
0,
366-
ss.str(),
367-
ef_tmp,
368-
&(ucell),
369-
3,
370-
1);
365+
pes_->charge->rho[ispin],
366+
ispin,
367+
nspin,
368+
0,
369+
ss.str(),
370+
ef_tmp,
371+
&(ucell),
372+
3,
373+
1);
371374

372375
if (out_wf || out_wf_r)
373376
{
@@ -390,7 +393,7 @@ void IState_Envelope::begin(const UnitCell& ucell,
390393
}
391394
if (out_wf_r)
392395
{
393-
ModuleIO::write_psi_r_1(ucell,psi_g, pw_wfc, "wfc_realspace", false, kv);
396+
ModuleIO::write_psi_r_1(ucell, psi_g, pw_wfc, "wfc_realspace", false, kv);
394397
}
395398

396399
std::cout << " Outputting real-space wave functions in cube format..." << std::endl;
@@ -427,26 +430,26 @@ void IState_Envelope::begin(const UnitCell& ucell,
427430
<< "_REAL.cube";
428431
const double ef_tmp = this->pes_->eferm.get_efval(ispin);
429432
ModuleIO::write_vdata_palgrid(pgrid,
430-
wfc_real.data(),
431-
ispin,
432-
nspin,
433-
0,
434-
ss_real.str(),
435-
ef_tmp,
436-
&(ucell));
433+
wfc_real.data(),
434+
ispin,
435+
nspin,
436+
0,
437+
ss_real.str(),
438+
ef_tmp,
439+
&(ucell));
437440

438441
// Output imaginary part
439442
std::stringstream ss_imag;
440443
ss_imag << global_out_dir << "BAND" << ib + 1 << "_k_" << ik + 1 << "_s_" << ispin + 1
441444
<< "_IMAG.cube";
442445
ModuleIO::write_vdata_palgrid(pgrid,
443-
wfc_imag.data(),
444-
ispin,
445-
nspin,
446-
0,
447-
ss_imag.str(),
448-
ef_tmp,
449-
&(ucell));
446+
wfc_imag.data(),
447+
ispin,
448+
nspin,
449+
0,
450+
ss_imag.str(),
451+
ef_tmp,
452+
&(ucell));
450453
}
451454
}
452455
}

‎tests/integrate/CASES_CPU.txt‎

Lines changed: 1 addition & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -232,7 +232,7 @@
232232
311_NO_GO_elec_minus
233233
311_NO_GO_S2_elec_minus
234234
312_NO_GO_wfc_file
235-
#312_NO_GO_wfc_get_wf
235+
312_NO_GO_wfc_get_wf
236236
312_NO_GO_wfc_get_pchg
237237
312_NO_GO_wfc_out
238238
313_NO_GO_mulliken

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