Fix bug for compling without DeePKS.

Author: ErjieWu

source/module_esolver/lcao_before_scf.cpp

@@ -193,8 +193,9 @@ void ESolver_KS_LCAO<TK, TR>::before_scf(UnitCell& ucell, const int istep)
             this->kv,
             two_center_bundle_,
             orb_,
-            DM,
+            DM
 #ifdef __DEEPKS
+            ,
             &this->ld
 #endif
 #ifdef __EXX

source/module_esolver/lcao_others.cpp

@@ -199,8 +199,9 @@ void ESolver_KS_LCAO<TK, TR>::others(UnitCell& ucell, const int istep)
             this->kv,
             two_center_bundle_,
             orb_,
-            DM,
+            DM
 #ifdef __DEEPKS
+            ,
             &this->ld
 #endif
 #ifdef __EXX

source/module_hamilt_lcao/hamilt_lcaodft/LCAO_allocate.cpp

@@ -6,6 +6,7 @@
 
 namespace LCAO_domain
 {
+#ifdef __DEEPKS
 // It seems it is only related to DeePKS, so maybe we should move it to DeeKS_domain
 void DeePKS_init(const UnitCell& ucell,
                  Parallel_Orbitals& pv,
@@ -14,7 +15,6 @@ void DeePKS_init(const UnitCell& ucell,
                  LCAO_Deepks& ld)
 {
     ModuleBase::TITLE("LCAO_domain", "DeePKS_init");
-#ifdef __DEEPKS
     // preparation for DeePKS
     if (PARAM.inp.deepks_out_labels || PARAM.inp.deepks_scf)
     {
@@ -33,8 +33,7 @@ void DeePKS_init(const UnitCell& ucell,
             ld.allocate_V_delta(ucell.nat, nks);
         }
     }
-#endif
     return;
 }
-
+#endif
 } // namespace LCAO_domain

source/module_hamilt_lcao/hamilt_lcaodft/LCAO_domain.h

@@ -174,11 +174,13 @@ void build_ST_new(ForceStressArrays& fsr,
  */
 void zeros_HSR(const char& mtype, LCAO_HS_Arrays& HS_arrays);
 
+#ifdef __DEEPKS
 void DeePKS_init(const UnitCell& ucell,
                  Parallel_Orbitals& pv,
                  const int& nks,
                  const LCAO_Orbitals& orb,
                  LCAO_Deepks& ld);
+#endif
 
 template <typename T>
 void set_mat2d(const int& global_ir, const int& global_ic, const T& v, const Parallel_Orbitals& pv, T* mat);

source/module_hamilt_lcao/hamilt_lcaodft/hamilt_lcao.cpp

@@ -80,8 +80,9 @@ 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,
+                               elecstate::DensityMatrix<TK, double>* DM_in
 #ifdef __DEEPKS
+                               ,
                                LCAO_Deepks* ld_in
 #endif
 #ifdef __EXX

source/module_hamilt_lcao/hamilt_lcaodft/hamilt_lcao.h

@@ -39,8 +39,9 @@ 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,
+               elecstate::DensityMatrix<TK, double>* DM_in
 #ifdef __DEEPKS
+               ,
                LCAO_Deepks* ld_in
 #endif
 #ifdef __EXX

source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/deepks_lcao.cpp

@@ -22,8 +22,12 @@ DeePKS<OperatorLCAO<TK, TR>>::DeePKS(HS_Matrix_K<TK>* hsk_in,
                                      const TwoCenterIntegrator* intor_orb_alpha,
                                      const LCAO_Orbitals* ptr_orb,
                                      const int& nks_in,
-                                     elecstate::DensityMatrix<TK, double>* DM_in,
-                                     LCAO_Deepks* ld_in)
+                                     elecstate::DensityMatrix<TK, double>* DM_in
+#ifdef __DEEPKS
+                                     ,
+                                     LCAO_Deepks* ld_in
+#endif
+                                     )
     : OperatorLCAO<TK, TR>(hsk_in, kvec_d_in, hR_in), DM(DM_in), ucell(ucell_in), intor_orb_alpha_(intor_orb_alpha),
       ptr_orb_(ptr_orb), nks(nks_in)
 {

source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/deepks_lcao.h

@@ -38,8 +38,12 @@ class DeePKS<OperatorLCAO<TK, TR>> : public OperatorLCAO<TK, TR>
                                  const TwoCenterIntegrator* intor_orb_alpha,
                                  const LCAO_Orbitals* ptr_orb,
                                  const int& nks_in,
-                                 elecstate::DensityMatrix<TK, double>* DM_in,
-                                 LCAO_Deepks* ld_in);
+                                 elecstate::DensityMatrix<TK, double>* DM_in
+#ifdef __DEEPKS
+                                 ,
+                                 LCAO_Deepks* ld_in
+#endif
+                                 );
     ~DeePKS();
 
     /**