update ld

Author: mohanchen

source/source_esolver/esolver_double_xc.cpp

@@ -235,7 +235,7 @@ void ESolver_DoubleXC<TK, TR>::iter_finish(UnitCell& ucell, const int istep, int
 #ifdef __MLALGO
         // ---------- output tot and precalc ----------
         hamilt::HamiltLCAO<TK, TR>* p_ham_deepks = dynamic_cast<hamilt::HamiltLCAO<TK, TR>*>(this->p_hamilt);
-        std::shared_ptr<LCAO_Deepks<TK>> ld_shared_ptr(&this->ld, [](LCAO_Deepks<TK>*) {});
+        std::shared_ptr<LCAO_Deepks<TK>> ld_shared_ptr(&this->deepks.ld, [](LCAO_Deepks<TK>*) {});
         LCAO_Deepks_Interface<TK, TR> deepks_interface(ld_shared_ptr);
 
         deepks_interface.out_deepks_labels(this->pelec->f_en.etot,
@@ -409,7 +409,7 @@ void ESolver_DoubleXC<TK, TR>::cal_force(UnitCell& ucell, ModuleBase::matrix& fo
                        this->pw_rho,
                        this->solvent,
 #ifdef __MLALGO
-                       this->ld,
+                       this->deepks.ld,
                        "base",
 #endif
 					   this->exx_nao,

source/source_esolver/esolver_ks_lcao.cpp

@@ -224,7 +224,7 @@ void ESolver_KS_LCAO<TK, TR>::cal_force(UnitCell& ucell, ModuleBase::matrix& for
                        this->pw_rho,
                        this->solvent,
 #ifdef __MLALGO
-                       this->ld,
+                       this->deepks.ld,
                        "tot",
 #endif
                        this->exx_nao,
@@ -413,7 +413,7 @@ void ESolver_KS_LCAO<TK, TR>::iter_init(UnitCell& ucell, const int istep, const
     // if (iter == 1 && istep == 0)
     // {
     //     // initialize DMR
-    //     this->ld.init_DMR(ucell, orb_, this->pv, this->gd);
+    //     this->deepks.ld.init_DMR(ucell, orb_, this->pv, this->gd);
     // }
 #endif
 
@@ -593,7 +593,7 @@ void ESolver_KS_LCAO<TK, TR>::iter_finish(UnitCell& ucell, const int istep, int&
       this->pv, this->gd, this->psi, this->chr, this->p_chgmix, 
       hamilt_lcao, this->orb_, 
 #ifdef __MLALGO
-      this->ld,
+      this->deepks.ld,
 #endif
       exx_nao, iter, istep, conv_esolver, this->scf_ene_thr);
 

source/source_esolver/lcao_before_scf.cpp

@@ -147,15 +147,15 @@ void ESolver_KS_LCAO<TK, TR>::before_scf(UnitCell& ucell, const int istep)
     {
         const Parallel_Orbitals* pv = &this->pv;
         // allocate <phi(0)|alpha(R)>, phialpha is different every ion step, so it is allocated here
-        DeePKS_domain::allocate_phialpha(PARAM.inp.cal_force, ucell, orb_, this->gd, pv, this->ld.phialpha);
+        DeePKS_domain::allocate_phialpha(PARAM.inp.cal_force, ucell, orb_, this->gd, pv, this->deepks.ld.phialpha);
         // build and save <phi(0)|alpha(R)> at beginning
         DeePKS_domain::build_phialpha(PARAM.inp.cal_force, ucell, orb_, this->gd,
-          pv, *(two_center_bundle_.overlap_orb_alpha), this->ld.phialpha);
+          pv, *(two_center_bundle_.overlap_orb_alpha), this->deepks.ld.phialpha);
 
         if (PARAM.inp.deepks_out_unittest)
         {
             DeePKS_domain::check_phialpha(PARAM.inp.cal_force, ucell, orb_,
-              this->gd, pv, this->ld.phialpha, GlobalV::MY_RANK);
+              this->gd, pv, this->deepks.ld.phialpha, GlobalV::MY_RANK);
         }
     }
 #endif
@@ -198,7 +198,7 @@ void ESolver_KS_LCAO<TK, TR>::before_scf(UnitCell& ucell, const int istep)
 
 #ifdef __MLALGO
     // 14) initialize DMR of DeePKS
-    this->ld.init_DMR(ucell, orb_, this->pv, this->gd);
+    this->deepks.ld.init_DMR(ucell, orb_, this->pv, this->gd);
 #endif
 
     // 15) two cases are considered:

source/source_esolver/lcao_others.cpp

@@ -249,15 +249,15 @@ void ESolver_KS_LCAO<TK, TR>::others(UnitCell& ucell, const int istep)
     {
         const Parallel_Orbitals* pv = &this->pv;
         // allocate <phi(0)|alpha(R)>, phialpha is different every ion step, so it is allocated here
-        DeePKS_domain::allocate_phialpha(PARAM.inp.cal_force, ucell, orb_, this->gd, pv, this->ld.phialpha);
+        DeePKS_domain::allocate_phialpha(PARAM.inp.cal_force, ucell, orb_, this->gd, pv, this->deepks.ld.phialpha);
         // build and save <phi(0)|alpha(R)> at beginning
         DeePKS_domain::build_phialpha(PARAM.inp.cal_force,
                                       ucell,
                                       orb_,
                                       this->gd,
                                       pv,
                                       *(two_center_bundle_.overlap_orb_alpha),
-                                      this->ld.phialpha);
+                                      this->deepks.ld.phialpha);
 
         if (PARAM.inp.deepks_out_unittest)
         {
@@ -266,7 +266,7 @@ void ESolver_KS_LCAO<TK, TR>::others(UnitCell& ucell, const int istep)
                                           orb_,
                                           this->gd,
                                           pv,
-                                          this->ld.phialpha,
+                                          this->deepks.ld.phialpha,
                                           GlobalV::MY_RANK);
         }
     }