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Fix: Fix RT-TDDFT segmentation fault caused by unconverged initial SCF #6954

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Merged
mohanchen merged 1 commit into from
Feb 8, 2026
Merged

Fix: Fix RT-TDDFT segmentation fault caused by unconverged initial SCF #6954

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13 changes: 7 additions & 6 deletions source/source_esolver/esolver_ks_lcao_tddft.cpp
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Original file line number Diff line number Diff line change
@@ -1,11 +1,11 @@
#include "esolver_ks_lcao_tddft.h"

//----------------IO-----------------
#include "source_io/module_ctrl/ctrl_output_td.h"
#include "source_io/dipole_io.h"
#include "source_io/module_ctrl/ctrl_output_td.h"
#include "source_io/module_current/td_current_io.h"
#include "source_io/module_output/output_log.h"
#include "source_io/module_wf/read_wfc_nao.h"
#include "source_io/module_current/td_current_io.h"
//------LCAO HSolver ElecState-------
#include "source_estate/elecstate_tools.h"
#include "source_estate/module_charge/symmetry_rho.h"
Expand Down Expand Up @@ -203,7 +203,7 @@ void ESolver_KS_LCAO_TDDFT<TR, Device>::runner(UnitCell& ucell, const int istep)
}
}

if(PARAM.inp.td_stype != 1 && TD_info::out_current == 1)
if (PARAM.inp.td_stype != 1 && TD_info::out_current == 1)
{
delete velocity_mat;
}
Expand Down Expand Up @@ -336,7 +336,9 @@ void ESolver_KS_LCAO_TDDFT<TR, Device>::iter_finish(UnitCell& ucell,
ESolver_KS_LCAO<std::complex<double>, TR>::iter_finish(ucell, istep, iter, conv_esolver);

// Store wave function, Hamiltonian and Overlap matrix, to be used in next time step
this->store_h_s_psi(ucell, istep, iter, conv_esolver);
// Store when converged or reach max iteration
bool force_save = conv_esolver || (iter == this->maxniter);
this->store_h_s_psi(ucell, istep, iter, force_save);

// Calculate energy-density matrix for RT-TDDFT
if (conv_esolver && estep == estep_max - 1 && istep >= (PARAM.inp.init_wfc == "file" ? 0 : 1)
Expand Down Expand Up @@ -496,8 +498,7 @@ void ESolver_KS_LCAO_TDDFT<TR, Device>::after_scf(UnitCell& ucell, const int ist
hamilt_lcao,
this->RA,
this->td_p,
this->exx_nao
);
this->exx_nao);

ModuleBase::timer::tick(this->classname, "after_scf");
}
Expand Down
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