change magnetism.cpp

Author: A-006

source/module_elecstate/elecstate_energy.cpp

@@ -137,10 +137,12 @@ double ElecState::cal_delta_eband(const UnitCell& ucell) const
         {
             v_ofk = this->pot->get_effective_vofk(0);
             // cause in the get_effective_vofk, the func will return nullptr
-            assert(v_ofk!=nullptr);
-            for (int ir = 0; ir < this->charge->rhopw->nrxx; ir++)
+            if(v_ofk!=nullptr)
             {
-                deband_aux -= this->charge->kin_r[0][ir] * v_ofk[ir];
+                for (int ir = 0; ir < this->charge->rhopw->nrxx; ir++)
+                {
+                    deband_aux -= this->charge->kin_r[0][ir] * v_ofk[ir];
+                }
             }
         }
 
@@ -154,10 +156,12 @@ double ElecState::cal_delta_eband(const UnitCell& ucell) const
             if (v_ofk_flag)
             {
                 v_ofk = this->pot->get_effective_vofk(1);
-                assert(v_ofk!=nullptr);
-                for (int ir = 0; ir < this->charge->rhopw->nrxx; ir++)
+                if(v_ofk!=nullptr)
                 {
-                    deband_aux -= this->charge->kin_r[1][ir] * v_ofk[ir];
+                    for (int ir = 0; ir < this->charge->rhopw->nrxx; ir++)
+                    {
+                        deband_aux -= this->charge->kin_r[1][ir] * v_ofk[ir];
+                    }
                 }
             }
         }

source/module_elecstate/magnetism.cpp

@@ -5,10 +5,15 @@
 
 Magnetism::Magnetism()
 {
+    tot_magnetization = 0.0;
+    abs_magnetization = 0.0;
+    std::fill(tot_magnetization_nc, tot_magnetization_nc + 3, 0.0);
+    std::fill(ux_, ux_ + 3, 0.0);
 }
 
 Magnetism::~Magnetism()
 {
+    delete[] start_magnetization;
 }
 
 void Magnetism::compute_magnetization(const double& omega,

source/module_elecstate/magnetism.h

@@ -17,9 +17,9 @@ class Magnetism
     double *start_magnetization=nullptr;
 
     // tot_magnetization : majority spin - minority spin (nelup - neldw).
-    double tot_magnetization=0.0;
+    double tot_magnetization;
     double tot_magnetization_nc[3]={0.0};
-    double abs_magnetization=0.0;
+    double abs_magnetization;
 
     void compute_magnetization(const double& omega,
                                const int& nrxx, 

source/module_elecstate/module_charge/charge.cpp

@@ -326,9 +326,10 @@ void Charge::atomic_rho(const int spin_number_need,
             {
                 // check the start magnetization
                 const int startmag_type = [&]() -> int {
-                    if (ucell.magnet.start_magnetization[it] != 0.0) {
+                    if (ucell.magnet.start_magnetization[it] != 0.0) 
+                    {
                         return 1;
-}
+                    }
                     return 2;
                 }();
                 ModuleBase::GlobalFunc::OUT(GlobalV::ofs_warning, "startmag_type", startmag_type);