Refactor: move init_mixing to before_scf

Author: YuLiu98

source/module_esolver/esolver_ks.cpp

@@ -213,7 +213,6 @@ void ESolver_KS<T, Device>::before_all_runners(UnitCell& ucell, const Input_para
                          PARAM.inp.mixing_dmr,
                          ucell.omega,
                          ucell.tpiba);
-    p_chgmix->init_mixing();
 
     //! 5) ESolver depends on the Symmetry module
     // symmetry analysis should be performed every time the cell is changed
@@ -483,6 +482,10 @@ void ESolver_KS<T, Device>::before_scf(UnitCell& ucell, const int istep)
 
     //! 1) call before_scf() of ESolver_FP
     ESolver_FP::before_scf(ucell, istep);
+
+    this->p_chgmix->init_mixing();
+    this->p_chgmix->mixing_restart_step = PARAM.inp.scf_nmax + 1;
+    this->p_chgmix->mixing_restart_count = 0;
 }
 
 template <typename T, typename Device>

source/module_esolver/esolver_ks_lcao.cpp

@@ -522,23 +522,6 @@ void ESolver_KS_LCAO<TK, TR>::iter_init(UnitCell& ucell, const int istep, const
     // call iter_init() of ESolver_KS
     ESolver_KS<TK>::iter_init(ucell, istep, iter);
 
-    if (iter == 1)
-    {
-        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
-        if (GlobalC::dftu.uramping > 0.01)
-        {
-            std::cout << " U-Ramping! Current U = ";
-            for (int i = 0; i < GlobalC::dftu.U0.size(); i++)
-            {
-                std::cout << GlobalC::dftu.U[i] * ModuleBase::Ry_to_eV << " ";
-            }
-            std::cout << " eV " << std::endl;
-        }
-    }
-
     // for mixing restart
     if (iter == this->p_chgmix->mixing_restart_step && PARAM.inp.mixing_restart > 0.0)
     {

source/module_esolver/esolver_ks_pw.cpp

@@ -387,11 +387,6 @@ void ESolver_KS_PW<T, Device>::iter_init(UnitCell& ucell, const int istep, const
     // call iter_init() of ESolver_KS
     ESolver_KS<T, Device>::iter_init(ucell, istep, iter);
 
-    if (iter == 1)
-    {
-        this->p_chgmix->init_mixing();
-        this->p_chgmix->mixing_restart_step = PARAM.inp.scf_nmax + 1;
-    }
     // for mixing restart
     if (iter == this->p_chgmix->mixing_restart_step && PARAM.inp.mixing_restart > 0.0)
     {

source/module_esolver/lcao_before_scf.cpp

@@ -272,6 +272,17 @@ void ESolver_KS_LCAO<TK, TR>::before_scf(UnitCell& ucell, const int istep)
                                 this->sf.strucFac);
     }
 
+    // this output will be removed once the feeature is stable
+    if (GlobalC::dftu.uramping > 0.01)
+    {
+        std::cout << " U-Ramping! Current U = ";
+        for (int i = 0; i < GlobalC::dftu.U0.size(); i++)
+        {
+            std::cout << GlobalC::dftu.U[i] * ModuleBase::Ry_to_eV << " ";
+        }
+        std::cout << " eV " << std::endl;
+    }
+
     ModuleBase::timer::tick("ESolver_KS_LCAO", "before_scf");
     return;
 }