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Refactor: Modify the call to Parallel_Orbital in RT-TDDFT and remove unnecessary code in ctrl_output_td #6674

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Merged
merged 1 commit into from
Nov 4, 2025
Merged

Refactor: Modify the call to Parallel_Orbital in RT-TDDFT and remove unnecessary code in ctrl_output_td #6674

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28 changes: 14 additions & 14 deletions source/source_esolver/esolver_ks_lcao_tddft.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -447,20 +447,20 @@ void ESolver_KS_LCAO_TDDFT<TR, Device>::after_scf(UnitCell& ucell, const int ist
// Output energy for sub-loop (electronic step)
std::cout << " Potential (Ry): " << std::setprecision(15) << this->pelec->f_en.etot << std::endl;

ModuleIO::ctrl_output_td<TR>(
ucell,
this->chr.rho_save,
this->chr.rhopw,
istep,
this->psi,
this->pelec,
this->kv,
this->two_center_bundle_.overlap_orb.get(),
dynamic_cast<const elecstate::ElecStateLCAO<std::complex<double>>*>(this->pelec)->get_DM()->get_paraV_pointer(),
this->orb_,
this->velocity_mat,
this->RA,
this->td_p);
// Output dipole, current, etc.
ModuleIO::ctrl_output_td<TR>(ucell,
this->chr.rho_save,
this->chr.rhopw,
istep,
this->psi,
this->pelec,
this->kv,
this->two_center_bundle_.overlap_orb.get(),
&this->pv,
this->orb_,
this->velocity_mat,
this->RA,
this->td_p);

ModuleBase::timer::tick(this->classname, "after_scf");
}
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55 changes: 0 additions & 55 deletions source/source_io/ctrl_output_td.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -25,61 +25,6 @@ void ctrl_output_td(const UnitCell& ucell,
{
ModuleBase::TITLE("ModuleIO", "ctrl_output_td");

// Original code commented out, might need reference later

// // (1) Write dipole information
// for (int is = 0; is < PARAM.inp.nspin; is++)
// {
// if (PARAM.inp.out_dipole == 1)
// {
// std::stringstream ss_dipole;
// ss_dipole << PARAM.globalv.global_out_dir << "dipole_s" << is + 1 << ".txt";
// ModuleIO::write_dipole(ucell, this->chr.rho_save[is], this->chr.rhopw, is, istep, ss_dipole.str());
// }
// }

// // (2) Write current information
// elecstate::DensityMatrix<std::complex<double>, double>* tmp_DM
// = dynamic_cast<elecstate::ElecStateLCAO<std::complex<double>>*>(this->pelec)->get_DM();
// if (TD_info::out_current)
// {
// if (TD_info::out_current_k)
// {
// ModuleIO::write_current_eachk(ucell,
// istep,
// this->psi,
// this->pelec,
// this->kv,
// this->two_center_bundle_.overlap_orb.get(),
// tmp_DM->get_paraV_pointer(),
// this->orb_,
// this->velocity_mat,
// this->RA);
// }
// else
// {
// ModuleIO::write_current(ucell,
// istep,
// this->psi,
// this->pelec,
// this->kv,
// this->two_center_bundle_.overlap_orb.get(),
// tmp_DM->get_paraV_pointer(),
// this->orb_,
// this->velocity_mat,
// this->RA);
// }
// }

// // (3) Output file for restart
// if (PARAM.inp.out_freq_ion > 0) // default value of out_freq_ion is 0
// {
// if (istep % PARAM.inp.out_freq_ion == 0)
// {
// td_p->out_restart_info(istep, elecstate::H_TDDFT_pw::At, elecstate::H_TDDFT_pw::At_laststep);
// }
// }

#ifdef __LCAO
// (1) Write dipole information
for (int is = 0; is < PARAM.inp.nspin; ++is)
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