init_mixing before beforescf()

WHUweiqingzhou · WHUweiqingzhou · commit a6b96afecafb · 2024-12-04T16:26:50.000+08:00
diff --git a/source/module_esolver/esolver_ks.cpp b/source/module_esolver/esolver_ks.cpp
@@ -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
diff --git a/source/module_esolver/esolver_ks_lcao.cpp b/source/module_esolver/esolver_ks_lcao.cpp
@@ -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

Original file line number	Diff line number	Diff line change
`@@ -511,7 +511,7 @@ void ESolver_KS_LCAO<TK, TR>::iter_init(UnitCell& ucell, const int istep, const`
`511`	`511`
`512`	`512`	`if (iter == 1)`
`513`	`513`	`{`
`514`		`- this->p_chgmix->init_mixing(); // init mixing`
	`514`	`+ this->p_chgmix->mix_reset(); // init mixing`
`515`	`515`	`this->p_chgmix->mixing_restart_step = PARAM.inp.scf_nmax + 1;`
`516`	`516`	`this->p_chgmix->mixing_restart_count = 0;`
`517`	`517`	`// this output will be removed once the feeature is stable`