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Refactor: Skips unnecessary ACE operator updates during the final convergence step #6938

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Merged
mohanchen merged 1 commit into from
Jan 31, 2026
Merged

Refactor: Skips unnecessary ACE operator updates during the final convergence step #6938

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9 changes: 5 additions & 4 deletions source/source_esolver/esolver_ks_pw.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -307,10 +307,7 @@ void ESolver_KS_PW<T, Device>::iter_finish(UnitCell& ucell, const int istep, int
if (PARAM.inp.exx_thr_type == "energy")
{
dexx = exx_helper.cal_exx_energy(this->stp.psi_t);
}
exx_helper.set_psi(this->stp.psi_t);
if (PARAM.inp.exx_thr_type == "energy")
{
exx_helper.set_psi(this->stp.psi_t);
dexx -= exx_helper.cal_exx_energy(this->stp.psi_t);
// std::cout << "dexx = " << dexx << std::endl;
}
Expand All @@ -319,6 +316,10 @@ void ESolver_KS_PW<T, Device>::iter_finish(UnitCell& ucell, const int istep, int
conv_esolver = exx_helper.exx_after_converge(iter, conv_ene);
if (!conv_esolver)
{
if (PARAM.inp.exx_thr_type != "energy")
{
exx_helper.set_psi(this->stp.psi_t);
}
auto duration = std::chrono::high_resolution_clock::now() - start;
std::cout << " Setting Psi for EXX PW Inner Loop took "
<< std::chrono::duration_cast<std::chrono::milliseconds>(duration).count() / 1000.0 << "s"
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