fix bug of mixing_dmr

dzzz2001 · dzzz2001 · commit 2cf77531b733 · 2025-06-23T16:41:41.000+08:00
diff --git a/source/module_esolver/esolver_ks_lcao.cpp b/source/module_esolver/esolver_ks_lcao.cpp
@@ -827,7 +827,7 @@ void ESolver_KS_LCAO<TK, TR>::iter_finish(UnitCell& ucell, const int istep, int&
 
     // 5) mix density matrix if mixing_restart + mixing_dmr + not first
     // mixing_restart at every iter
-    if (!conv_esolver && PARAM.inp.mixing_restart > 0 && this->p_chgmix->mixing_restart_count > 0 && PARAM.inp.mixing_dmr)
+    if (iter != PARAM.inp.scf_nmax && !conv_esolver && 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);

Original file line number	Diff line number	Diff line change
`@@ -827,7 +827,7 @@ void ESolver_KS_LCAO<TK, TR>::iter_finish(UnitCell& ucell, const int istep, int&`
`827`	`827`
`828`	`828`	`// 5) mix density matrix if mixing_restart + mixing_dmr + not first`
`829`	`829`	`// mixing_restart at every iter`
`830`		`- if (!conv_esolver && PARAM.inp.mixing_restart > 0 && this->p_chgmix->mixing_restart_count > 0 && PARAM.inp.mixing_dmr)`
	`830`	`+ if (iter != PARAM.inp.scf_nmax && !conv_esolver && PARAM.inp.mixing_restart > 0 && this->p_chgmix->mixing_restart_count > 0 && PARAM.inp.mixing_dmr)`
`831`	`831`	`{`
`832`	`832`	`elecstate::DensityMatrix<TK, double>* dm = dynamic_cast<elecstate::ElecStateLCAO<TK>*>(this->pelec)->get_DM();`
`833`	`833`	`this->p_chgmix->mix_dmr(dm);`