reconstruct the constructor of p_hamilt

Author: mohanchen

source/source_esolver/esolver_double_xc.cpp

@@ -154,11 +154,8 @@ void ESolver_DoubleXC<TK, TR>::before_scf(UnitCell& ucell, const int istep)
             this->kv,
             this->two_center_bundle_,
             this->orb_,
-            DM
-#ifdef __MLALGO
-            ,
-            &this->ld
-#endif
+            DM,
+            this->deepks
 #ifdef __EXX
             ,
             istep,

source/source_esolver/lcao_before_scf.cpp

@@ -129,11 +129,7 @@ void ESolver_KS_LCAO<TK, TR>::before_scf(UnitCell& ucell, const int istep)
             PARAM.globalv.gamma_only_local ? &(this->GG) : nullptr,
             PARAM.globalv.gamma_only_local ? nullptr : &(this->GK),
             ucell, this->gd, &this->pv, this->pelec->pot, this->kv,
-            two_center_bundle_, orb_, DM
-#ifdef __MLALGO
-            ,
-            &this->ld
-#endif
+            two_center_bundle_, orb_, DM, this->deepks
 #ifdef __EXX
             ,
             istep,

source/source_esolver/lcao_others.cpp

@@ -230,11 +230,8 @@ void ESolver_KS_LCAO<TK, TR>::others(UnitCell& ucell, const int istep)
             this->kv,
             two_center_bundle_,
             orb_,
-            DM
-#ifdef __MLALGO
-            ,
-            &this->ld
-#endif
+            DM,
+            this->deepks
 #ifdef __EXX
             ,
             istep,

source/source_lcao/hamilt_lcao.cpp

@@ -79,11 +79,8 @@ HamiltLCAO<TK, TR>::HamiltLCAO(Gint_Gamma* GG_in,
                                const K_Vectors& kv_in,
                                const TwoCenterBundle& two_center_bundle,
                                const LCAO_Orbitals& orb,
-                               elecstate::DensityMatrix<TK, double>* DM_in
-#ifdef __MLALGO
-                               ,
-                               LCAO_Deepks<TK>* ld_in
-#endif
+                               elecstate::DensityMatrix<TK, double>* DM_in,
+                               DeePKS<TK> &deepks
 #ifdef __EXX
                                ,
                                const int istep,
@@ -214,7 +211,7 @@ HamiltLCAO<TK, TR>::HamiltLCAO(Gint_Gamma* GG_in,
                                                                     &orb,
                                                                     this->kv->get_nks(),
                                                                     DM_in,
-                                                                    ld_in);
+                                                                    deepks.ld);
             this->getOperator()->add(deepks);
             this->V_delta_R = dynamic_cast<DeePKS<OperatorLCAO<TK, TR>>*>(deepks)->get_V_delta_R();
         }
@@ -330,7 +327,7 @@ HamiltLCAO<TK, TR>::HamiltLCAO(Gint_Gamma* GG_in,
 #ifdef __MLALGO
         if (PARAM.inp.deepks_scf)
         {
-            Operator<TK>* deepks = new DeePKS<OperatorLCAO<TK, TR>>(this->hsk,
+            Operator<TK>* deepks_op = new DeePKS<OperatorLCAO<TK, TR>>(this->hsk,
                                                                     this->kv->kvec_d,
                                                                     hR,
                                                                     &ucell,
@@ -339,9 +336,9 @@ HamiltLCAO<TK, TR>::HamiltLCAO(Gint_Gamma* GG_in,
                                                                     &orb,
                                                                     this->kv->get_nks(),
                                                                     DM_in,
-                                                                    ld_in);
-            this->getOperator()->add(deepks);
-            this->V_delta_R = dynamic_cast<DeePKS<OperatorLCAO<TK, TR>>*>(deepks)->get_V_delta_R();
+                                                                    deepks.ld);
+            this->getOperator()->add(deepks_op);
+            this->V_delta_R = dynamic_cast<DeePKS<OperatorLCAO<TK, TR>>*>(deepks_op)->get_V_delta_R();
         }
 #endif
         // TDDFT_velocity_gauge

source/source_lcao/hamilt_lcao.h

@@ -14,9 +14,7 @@
 
 #include <vector>
 
-#ifdef __MLALGO
-#include "source_lcao/module_deepks/LCAO_deepks.h"
-#endif
+#include "source_lcao/setup_deepks.h" // mohan add 20251008
 
 #ifdef __EXX
 #include "source_lcao/module_ri/Exx_LRI.h"
@@ -50,11 +48,8 @@ class HamiltLCAO : public Hamilt<TK>
 			   const K_Vectors& kv_in,
 			   const TwoCenterBundle& two_center_bundle,
                const LCAO_Orbitals& orb,
-               elecstate::DensityMatrix<TK, double>* DM_in
-#ifdef __MLALGO
-               ,
-               LCAO_Deepks<TK>* ld_in
-#endif
+			   elecstate::DensityMatrix<TK, double>* DM_in,
+			   DeePKS<TK> &deepks
 #ifdef __EXX
                ,
                const int istep,