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Feature: make SCF converges only if drho and dene is smaller than threshold #5357

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Merged
merged 2 commits into from
Oct 29, 2024
Merged

Feature: make SCF converges only if drho and dene is smaller than threshold #5357

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603d01c
SCF converges if both drho and dene is smaller than threshold
WHUweiqingzhou Oct 27, 2024
cf4a4db
Update source/module_esolver/esolver_ks.cpp
WHUweiqingzhou Oct 28, 2024
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4 changes: 2 additions & 2 deletions source/module_esolver/esolver_ks.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -673,10 +673,10 @@ void ESolver_KS<T, Device>::iter_finish(int& iter)
this->pelec->f_en.etot_old = this->pelec->f_en.etot;

// add a energy threshold for SCF convergence
if (this->conv_esolver == 0) // only check when density is not converged
if (this->scf_ene_thr > 0.0 && this->conv_esolver == 1) // only check when density is not converged
{
this->conv_esolver
= (iter != 1 && std::abs(this->pelec->f_en.etot_delta * ModuleBase::Ry_to_eV) < this->scf_ene_thr);
= (std::abs(this->pelec->f_en.etot_delta * ModuleBase::Ry_to_eV) < this->scf_ene_thr);
}
}

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