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Feature: move scf_ene_thr before mix_rho #5375

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Merged
merged 4 commits into from
Oct 31, 2024
Merged

Feature: move scf_ene_thr before mix_rho #5375

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8f69fa2
add the energy threshold for SCF before mix_rho
WHUweiqingzhou Oct 31, 2024
d4540f0
delete the energy threshold in iter_finish()
WHUweiqingzhou Oct 31, 2024
e291ed0
calculate the energy of output density every iteration and output it
WHUweiqingzhou Oct 31, 2024
70e5b87
only update_pot for scf_ene_thr>0
WHUweiqingzhou Oct 31, 2024
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25 changes: 18 additions & 7 deletions source/module_esolver/esolver_ks.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -547,6 +547,24 @@ void ESolver_KS<T, Device>::runner(const int istep, UnitCell& ucell)

this->conv_esolver = (drho < this->scf_thr && not_restart_step && is_U_converged);

// add energy threshold for SCF convergence
if (this->scf_ene_thr > 0.0)
{
// calculate energy of output charge density
this->update_pot(istep, iter);
this->pelec->cal_energies(2); // 2 means Kohn-Sham functional
// now, etot_old is the energy of input density, while etot is the energy of output density
this->pelec->f_en.etot_delta = this->pelec->f_en.etot - this->pelec->f_en.etot_old;
// output etot_delta
GlobalV::ofs_running << " DeltaE_womix = " << this->pelec->f_en.etot_delta * ModuleBase::Ry_to_eV << " eV" << std::endl;
if (iter > 1 && this->conv_esolver == 1) // only check when density is converged
{
// update the convergence flag
this->conv_esolver
= (std::abs(this->pelec->f_en.etot_delta * ModuleBase::Ry_to_eV) < this->scf_ene_thr);
}
}

// If drho < hsolver_error in the first iter or drho < scf_thr, we
// do not change rho.
if (drho < hsolver_error || this->conv_esolver)
Expand Down Expand Up @@ -669,13 +687,6 @@ void ESolver_KS<T, Device>::iter_finish(int& iter)
}
this->pelec->f_en.etot_delta = this->pelec->f_en.etot - this->pelec->f_en.etot_old;
this->pelec->f_en.etot_old = this->pelec->f_en.etot;

// add a energy threshold for SCF convergence
if (this->scf_ene_thr > 0.0 && this->conv_esolver == 1) // only check when density is converged
{
this->conv_esolver
= (std::abs(this->pelec->f_en.etot_delta * ModuleBase::Ry_to_eV) < this->scf_ene_thr);
}
}

//! Something to do after SCF iterations when SCF is converged or comes to the max iter step.
Expand Down
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