Fix: fix scf_nmax restart (#3808)

* fix scf_nmax restart * do not print at last step
deepmodeling · Mar 26, 2024 · b447558 · b447558
1 parent 9391a3d
commit b447558
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Showing 3 changed files with 3 additions and 3 deletions.
diff --git a/source/module_esolver/esolver_ks.cpp b/source/module_esolver/esolver_ks.cpp
@@ -477,7 +477,7 @@ namespace ModuleESolver
                     if(stop) break;
                 }
                 // notice for restart
-                if (GlobalV::MIXING_RESTART > 0 && iter == this->p_chgmix->mixing_restart - 1)
+                if (GlobalV::MIXING_RESTART > 0 && iter == this->p_chgmix->mixing_restart - 1 && iter != GlobalV::SCF_NMAX)
                 {
                     std::cout<<"SCF restart after this step!"<<std::endl;
                 }

diff --git a/source/module_esolver/esolver_ks_lcao.cpp b/source/module_esolver/esolver_ks_lcao.cpp
@@ -496,7 +496,7 @@ namespace ModuleESolver
     if (iter == 1)
     {
         this->p_chgmix->init_mixing(); // init mixing
-        this->p_chgmix->mixing_restart = GlobalV::SCF_NMAX;
+        this->p_chgmix->mixing_restart = GlobalV::SCF_NMAX + 1;
     }
     // for mixing restart
     if (iter == this->p_chgmix->mixing_restart && GlobalV::MIXING_RESTART > 0.0)

diff --git a/source/module_esolver/esolver_ks_pw.cpp b/source/module_esolver/esolver_ks_pw.cpp
@@ -495,7 +495,7 @@ void ESolver_KS_PW<T, Device>::eachiterinit(const int istep, const int iter)
     if (iter == 1)
     {
         this->p_chgmix->init_mixing();
-        this->p_chgmix->mixing_restart = GlobalV::SCF_NMAX;
+        this->p_chgmix->mixing_restart = GlobalV::SCF_NMAX + 1;
     }
     // for mixing restart
     if (iter == this->p_chgmix->mixing_restart && GlobalV::MIXING_RESTART > 0.0)