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Fix: skip mix_dmr after the last iteration #6331

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Merged
merged 2 commits into from
Jun 24, 2025
Merged

Fix: skip mix_dmr after the last iteration #6331

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099001e
don't mix_dmr in the last step
dzzz2001 Jun 24, 2025
a02d35b
fix test reference values
dzzz2001 Jun 24, 2025
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11 changes: 7 additions & 4 deletions source/source_esolver/esolver_ks_lcao.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -821,11 +821,14 @@ void ESolver_KS_LCAO<TK, TR>::iter_finish(UnitCell& ucell, const int istep, int&
ESolver_KS<TK>::iter_finish(ucell, istep, iter, conv_esolver);

// 5) mix density matrix if mixing_restart + mixing_dmr + not first
// mixing_restart at every iter
if (PARAM.inp.mixing_restart > 0 && this->p_chgmix->mixing_restart_count > 0 && PARAM.inp.mixing_dmr)
// mixing_restart at every iter except the last iter
if(iter != PARAM.inp.scf_nmax && !conv_esolver)
{
elecstate::DensityMatrix<TK, double>* dm = dynamic_cast<elecstate::ElecStateLCAO<TK>*>(this->pelec)->get_DM();
this->p_chgmix->mix_dmr(dm);
if (PARAM.inp.mixing_restart > 0 && this->p_chgmix->mixing_restart_count > 0 && PARAM.inp.mixing_dmr)
{
elecstate::DensityMatrix<TK, double>* dm = dynamic_cast<elecstate::ElecStateLCAO<TK>*>(this->pelec)->get_DM();
this->p_chgmix->mix_dmr(dm);
}
}

// 6) save charge density
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2 changes: 1 addition & 1 deletion tests/03_NAO_multik/53_NO_PK_URAMP/result.ref
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Original file line number Diff line number Diff line change
@@ -1,5 +1,5 @@
etotref -3376.2723454300949015
etotperatomref -1688.1361727150
totalforceref 36.032716
totalstressref 12211.003288
totalstressref 12211.003182
totaltimeref 2.21
4 changes: 2 additions & 2 deletions tests/03_NAO_multik/54_NO_PK_PU/result.ref
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Original file line number Diff line number Diff line change
@@ -1,5 +1,5 @@
etotref -7661.7030524582096405
etotperatomref -1915.4257631146
totalforceref 24.669066
totalstressref 7358.093426
totalforceref 24.663512
totalstressref 7359.638478
totaltimeref 27.05
4 changes: 2 additions & 2 deletions tests/03_NAO_multik/55_NO_PK_PU_S1/result.ref
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Original file line number Diff line number Diff line change
@@ -1,5 +1,5 @@
etotref -5909.5419790928954171
etotperatomref -1969.8473263643
totalforceref 955.111693
totalstressref 46844.269362
totalforceref 955.111630
totalstressref 46844.260877
totaltimeref 1.25
4 changes: 2 additions & 2 deletions tests/03_NAO_multik/56_NO_PK_PU_SO/result.ref
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Original file line number Diff line number Diff line change
@@ -1,5 +1,5 @@
etotref -6789.2817503491569369
etotperatomref -3394.6408751746
totalforceref 11.329526
totalstressref 4894.902744
totalforceref 11.335196
totalstressref 4892.274915
totaltimeref 4.70
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