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Fix: init_mixing before beforescf #5683

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Merged
merged 2 commits into from
Dec 5, 2024
Merged

Fix: init_mixing before beforescf #5683

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a6b96af
init_mixing before beforescf()
WHUweiqingzhou Dec 4, 2024
56cdc59
update the result.ref in 384_NO_GO_S1_HSE_loop0_PU
WHUweiqingzhou Dec 5, 2024
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1 change: 1 addition & 0 deletions source/module_esolver/esolver_ks.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -109,6 +109,7 @@ void ESolver_KS<T, Device>::before_all_runners(UnitCell& ucell, const Input_para
PARAM.inp.mixing_gg0_min,
PARAM.inp.mixing_angle,
PARAM.inp.mixing_dmr);
p_chgmix->init_mixing();

/// PAW Section
#ifdef USE_PAW
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2 changes: 1 addition & 1 deletion source/module_esolver/esolver_ks_lcao.cpp
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Expand Up @@ -511,7 +511,7 @@ void ESolver_KS_LCAO<TK, TR>::iter_init(UnitCell& ucell, const int istep, const

if (iter == 1)
{
this->p_chgmix->init_mixing(); // init mixing
this->p_chgmix->mix_reset(); // init mixing
this->p_chgmix->mixing_restart_step = PARAM.inp.scf_nmax + 1;
this->p_chgmix->mixing_restart_count = 0;
// this output will be removed once the feeature is stable
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6 changes: 3 additions & 3 deletions tests/integrate/384_NO_GO_S1_HSE_loop0_PU/result.ref
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Original file line number Diff line number Diff line change
@@ -1,3 +1,3 @@
etotref -465.9048077363179
etotperatomref -155.3016025788
totaltimeref 49.53
etotref -465.9048164318562
etotperatomref -155.3016054773
totaltimeref 8.29
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