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Fix: Fix segmentation fault in integrate test 312_NO_GO_wfc_get_wf #5970

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Merged
merged 2 commits into from
Mar 7, 2025
Merged

Fix: Fix segmentation fault in integrate test 312_NO_GO_wfc_get_wf #5970

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7487359
Fix segmentation fault in integrate test 312_NO_GO_wfc_get_wf
AsTonyshment Mar 7, 2025
a8bef4a
Merge branch 'develop' into fix_testcase_312_NO_GO_wfc_get_wf
AsTonyshment Mar 7, 2025
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185 changes: 94 additions & 91 deletions source/module_io/get_wf_lcao.cpp
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Original file line number Diff line number Diff line change
@@ -1,6 +1,5 @@
#include "get_wf_lcao.h"

#include "module_parameter/parameter.h"
#include "module_base/global_function.h"
#include "module_base/global_variable.h"
#include "module_base/memory.h"
Expand All @@ -9,6 +8,7 @@
#include "module_io/cube_io.h"
#include "module_io/write_wfc_pw.h"
#include "module_io/write_wfc_r.h"
#include "module_parameter/parameter.h"
IState_Envelope::IState_Envelope(const elecstate::ElecState* pes)
{
pes_ = pes;
Expand Down Expand Up @@ -124,13 +124,13 @@ void IState_Envelope::begin(const UnitCell& ucell,

const double ef_tmp = this->pes_->eferm.get_efval(is);
ModuleIO::write_vdata_palgrid(pgrid,
pes_->charge->rho_save[is],
is,
nspin,
0,
ss.str(),
ef_tmp,
&(ucell));
pes_->charge->rho_save[is],
is,
nspin,
0,
ss.str(),
ef_tmp,
&(ucell));
}
}
}
Expand All @@ -150,81 +150,84 @@ void IState_Envelope::begin(const UnitCell& ucell,
// Set this->bands_picked_ according to the mode
select_bands(nbands_istate, out_wfc_re_im, nbands, nelec, mode_re_im, fermi_band);

// Calculate out_wfc_re_im
for (int ib = 0; ib < nbands; ++ib)
if (out_wfc_pw || out_wfc_r)
{
if (bands_picked_[ib])
// Calculate out_wfc_re_im
for (int ib = 0; ib < nbands; ++ib)
{
std::cout << " Performing grid integral over real space grid for band " << ib + 1 << "..." << std::endl;

for (int is = 0; is < nspin; ++is)
if (bands_picked_[ib])
{
ModuleBase::GlobalFunc::ZEROS(pes_->charge->rho[is], pw_wfc->nrxx);
std::cout << " Performing grid integral over real space grid for band " << ib + 1 << "..." << std::endl;

psid->fix_k(is);
for (int is = 0; is < nspin; ++is)
{
ModuleBase::GlobalFunc::ZEROS(pes_->charge->rho[is], pw_wfc->nrxx);

psid->fix_k(is);
#ifdef __MPI
wfc_2d_to_grid(psid->get_pointer(), para_orb, wfc_gamma_grid[is], gg.gridt->trace_lo);
wfc_2d_to_grid(psid->get_pointer(), para_orb, wfc_gamma_grid[is], gg.gridt->trace_lo);
#else
// if not MPI enabled, it is the case psid holds a global matrix. use fix_k to switch between different
// spin channels (actually kpoints, because now the same kpoint in different spin channels are treated
// as distinct kpoints)
// if not MPI enabled, it is the case psid holds a global matrix. use fix_k to switch between
// different spin channels (actually kpoints, because now the same kpoint in different spin channels
// are treated as distinct kpoints)

for (int i = 0; i < nbands; ++i)
{
for (int j = 0; j < nlocal; ++j)
for (int i = 0; i < nbands; ++i)
{
wfc_gamma_grid[is][i][j] = psid[0](i, j);
for (int j = 0; j < nlocal; ++j)
{
wfc_gamma_grid[is][i][j] = psid[0](i, j);
}
}
}
#endif

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

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

const double ef_tmp = this->pes_->eferm.get_efval(is);
const double ef_tmp = this->pes_->eferm.get_efval(is);

// only for gamma_only now
psi_g.fix_k(is);
this->set_pw_wfc(pw_wfc, is, ib, nspin, pes_->charge->rho, psi_g);
// only for gamma_only now
psi_g.fix_k(is);
this->set_pw_wfc(pw_wfc, is, ib, nspin, pes_->charge->rho, psi_g);

// Calculate real-space wave functions
psi_g.fix_k(is);
std::vector<std::complex<double>> wfc_r(pw_wfc->nrxx);
pw_wfc->recip2real(&psi_g(ib, 0), wfc_r.data(), is);
// Calculate real-space wave functions
psi_g.fix_k(is);
std::vector<std::complex<double>> wfc_r(pw_wfc->nrxx);
pw_wfc->recip2real(&psi_g(ib, 0), wfc_r.data(), is);

// Extract real and imaginary parts
std::vector<double> wfc_real(pw_wfc->nrxx);
std::vector<double> wfc_imag(pw_wfc->nrxx);
for (int ir = 0; ir < pw_wfc->nrxx; ++ir)
{
wfc_real[ir] = wfc_r[ir].real();
wfc_imag[ir] = wfc_r[ir].imag();
}
// Extract real and imaginary parts
std::vector<double> wfc_real(pw_wfc->nrxx);
std::vector<double> wfc_imag(pw_wfc->nrxx);
for (int ir = 0; ir < pw_wfc->nrxx; ++ir)
{
wfc_real[ir] = wfc_r[ir].real();
wfc_imag[ir] = wfc_r[ir].imag();
}

// Output real part
std::stringstream ss_real;
ss_real << global_out_dir << "BAND" << ib + 1 << "_GAMMA" << "_SPIN" << is + 1 << "_REAL.cube";
ModuleIO::write_vdata_palgrid(pgrid,
wfc_real.data(),
is,
nspin,
0,
ss_real.str(),
ef_tmp,
&(ucell));

// Output imaginary part
std::stringstream ss_imag;
ss_imag << global_out_dir << "BAND" << ib + 1 << "_GAMMA" << "_SPIN" << is + 1 << "_IMAG.cube";
ModuleIO::write_vdata_palgrid(pgrid,
wfc_imag.data(),
is,
nspin,
0,
ss_imag.str(),
ef_tmp,
&(ucell));
// Output real part
std::stringstream ss_real;
ss_real << global_out_dir << "BAND" << ib + 1 << "_GAMMA" << "_SPIN" << is + 1 << "_REAL.cube";
ModuleIO::write_vdata_palgrid(pgrid,
wfc_real.data(),
is,
nspin,
0,
ss_real.str(),
ef_tmp,
&(ucell));

// Output imaginary part
std::stringstream ss_imag;
ss_imag << global_out_dir << "BAND" << ib + 1 << "_GAMMA" << "_SPIN" << is + 1 << "_IMAG.cube";
ModuleIO::write_vdata_palgrid(pgrid,
wfc_imag.data(),
is,
nspin,
0,
ss_imag.str(),
ef_tmp,
&(ucell));
}
}
}
}
Expand All @@ -240,7 +243,7 @@ void IState_Envelope::begin(const UnitCell& ucell,

if (out_wfc_r)
{
ModuleIO::write_psi_r_1(ucell,psi_g, pw_wfc, "wfc_realspace", false, kv);
ModuleIO::write_psi_r_1(ucell, psi_g, pw_wfc, "wfc_realspace", false, kv);
}

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

ModuleIO::write_vdata_palgrid(pgrid,
pes_->charge->rho[ispin],
ispin,
nspin,
0,
ss.str(),
ef_tmp,
&(ucell),
3,
1);
pes_->charge->rho[ispin],
ispin,
nspin,
0,
ss.str(),
ef_tmp,
&(ucell),
3,
1);

if (out_wf || out_wf_r)
{
Expand All @@ -390,7 +393,7 @@ void IState_Envelope::begin(const UnitCell& ucell,
}
if (out_wf_r)
{
ModuleIO::write_psi_r_1(ucell,psi_g, pw_wfc, "wfc_realspace", false, kv);
ModuleIO::write_psi_r_1(ucell, psi_g, pw_wfc, "wfc_realspace", false, kv);
}

std::cout << " Outputting real-space wave functions in cube format..." << std::endl;
Expand Down Expand Up @@ -427,26 +430,26 @@ void IState_Envelope::begin(const UnitCell& ucell,
<< "_REAL.cube";
const double ef_tmp = this->pes_->eferm.get_efval(ispin);
ModuleIO::write_vdata_palgrid(pgrid,
wfc_real.data(),
ispin,
nspin,
0,
ss_real.str(),
ef_tmp,
&(ucell));
wfc_real.data(),
ispin,
nspin,
0,
ss_real.str(),
ef_tmp,
&(ucell));

// Output imaginary part
std::stringstream ss_imag;
ss_imag << global_out_dir << "BAND" << ib + 1 << "_k_" << ik + 1 << "_s_" << ispin + 1
<< "_IMAG.cube";
ModuleIO::write_vdata_palgrid(pgrid,
wfc_imag.data(),
ispin,
nspin,
0,
ss_imag.str(),
ef_tmp,
&(ucell));
wfc_imag.data(),
ispin,
nspin,
0,
ss_imag.str(),
ef_tmp,
&(ucell));
}
}
}
Expand Down
2 changes: 1 addition & 1 deletion tests/integrate/CASES_CPU.txt
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Original file line number Diff line number Diff line change
Expand Up @@ -232,7 +232,7 @@
311_NO_GO_elec_minus
311_NO_GO_S2_elec_minus
312_NO_GO_wfc_file
#312_NO_GO_wfc_get_wf
312_NO_GO_wfc_get_wf
312_NO_GO_wfc_get_pchg
312_NO_GO_wfc_out
313_NO_GO_mulliken
Expand Down
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