Move LCAO-only DFT+U members from Plus_U_Base to Plus_U

Seven members (yukawa_lambda, npol, nlocal, gamma_only_local, ks_solver, cal_force, cal_stress) were only read by the LCAO subclass (Plus_U) and its component files under source_lcao/module_dftu/. They are now declared in Plus_U and assigned in Plus_U::init, so Plus_U_Base no longer carries LCAO-specific mutable workflow state.

Accordingly shorten Plus_U_Base::init_base signature by six parameters (yukawa_lambda, nlocal, gamma_only_local, ks_solver, cal_force, cal_stress); update the two call sites (Plus_U::init in dftu.cpp, PW path in setup_pot.cpp). Plus_U::init keeps its original signature so external callers (lcao_set.cpp) are unaffected.

Author: abacus_fixer

source/source_lcao/module_dftu/dftu.cpp

@@ -60,6 +60,14 @@ void Plus_U::init(UnitCell& cell,
 
     this->paraV = pv;
 
+    this->yukawa_lambda = yukawa_lambda;
+    this->npol = npol;
+    this->nlocal = nlocal;
+    this->gamma_only_local = gamma_only_local;
+    this->ks_solver = ks_solver;
+    this->cal_force = cal_force;
+    this->cal_stress = cal_stress;
+
 #ifdef __LCAO
     ptr_orb_ = orb;
     if(ptr_orb_ != nullptr)
@@ -88,15 +96,9 @@ void Plus_U::init(UnitCell& cell,
                     nspin,
                     orbital_corr,
                     yukawa_potential,
-                    yukawa_lambda,
                     global_readin_dir,
                     global_out_dir,
                     init_chg,
-                    nlocal,
-                    gamma_only_local,
-                    ks_solver,
-                    cal_force,
-                    cal_stress,
                     device,
                     kpar,
                     hubbard_u,

source/source_lcao/module_dftu/dftu.h

@@ -60,6 +60,14 @@ class Plus_U : public Plus_U_Base
 
     const Parallel_Orbitals* paraV = nullptr;
 
+    double yukawa_lambda = 0.0;
+    int npol = 1;
+    int nlocal = 0;
+    bool gamma_only_local = false;
+    std::string ks_solver;
+    bool cal_force = false;
+    bool cal_stress = false;
+
 #ifdef __LCAO
     const LCAO_Orbitals* ptr_orb_ = nullptr;
     std::vector<double> orb_cutoff_;

source/source_pw/module_pwdft/dftu_base.cpp

@@ -35,15 +35,9 @@ void Plus_U_Base::init_base(UnitCell& cell,
                              const int nspin,
                              const std::vector<int>& orbital_corr,
                              const bool yukawa_potential,
-                             const double yukawa_lambda,
                              const std::string& global_readin_dir,
                              const std::string& global_out_dir,
                              const std::string& init_chg,
-                             const int nlocal,
-                             const bool gamma_only_local,
-                             const std::string& ks_solver,
-                             const bool cal_force,
-                             const bool cal_stress,
                              const std::string& device,
                              const int kpar,
                              const std::vector<double>& hubbard_u,
@@ -72,15 +66,6 @@ void Plus_U_Base::init_base(UnitCell& cell,
                   this->u_current.end(),
                   0.0);
     }
-    this->yukawa_lambda = yukawa_lambda;
-
-    this->npol = npol;
-
-    this->nlocal = nlocal;
-    this->gamma_only_local = gamma_only_local;
-    this->ks_solver = ks_solver;
-    this->cal_force = cal_force;
-    this->cal_stress = cal_stress;
     this->device = device;
     this->kpar = kpar;
 

source/source_pw/module_pwdft/dftu_base.h

@@ -22,15 +22,9 @@ class Plus_U_Base
                    const int nspin,
                    const std::vector<int>& orbital_corr,
                    const bool yukawa_potential,
-                   const double yukawa_lambda,
                    const std::string& global_readin_dir,
                    const std::string& global_out_dir,
                    const std::string& init_chg,
-                   const int nlocal,
-                   const bool gamma_only_local,
-                   const std::string& ks_solver,
-                   const bool cal_force,
-                   const bool cal_stress,
                    const std::string& device,
                    const int kpar,
                    const std::vector<double>& hubbard_u,
@@ -58,7 +52,6 @@ class Plus_U_Base
     bool has_correlated_orbital(int it) const { return orbital_corr[it] != -1; }
     const int* get_orbital_corr_data() const { return orbital_corr.data(); }
 
-    // mohan add 2025-11-08 for dftu_io::output free function
     double get_U_Yukawa(int it, int l, int n) const { return U_Yukawa[it][l][n]; }
     double get_J_Yukawa(int it, int l, int n) const { return J_Yukawa[it][l][n]; }
 
@@ -70,13 +63,6 @@ class Plus_U_Base
     double energy_u = 0.0;
 
     int cal_type = 3;
-    double yukawa_lambda = 0.0;
-    int npol = 1;
-    int nlocal = 0;
-    bool gamma_only_local = false;
-    std::string ks_solver;
-    bool cal_force = false;
-    bool cal_stress = false;
     std::string device;
     int kpar = 1;
 

source/source_pw/module_pwdft/setup_pot.cpp

@@ -121,18 +121,12 @@ void pw::setup_pot(const int istep,
     //----------------------------------------------------------
     if (inp.dft_plus_u)
     {
-        const int nlocal_dftu = 0;
         dftu.init_base(ucell,
                   PARAM.globalv.npol,
-                  inp.nspin, inp.orbital_corr, inp.yukawa_potential, inp.yukawa_lambda,
+                  inp.nspin, inp.orbital_corr, inp.yukawa_potential,
                   PARAM.globalv.global_readin_dir,
                   PARAM.globalv.global_out_dir,
                   inp.init_chg,
-                  nlocal_dftu,
-                  PARAM.globalv.gamma_only_local,
-                  inp.ks_solver,
-                  inp.cal_force,
-                  inp.cal_stress,
                   inp.device,
                   inp.kpar,
                   PARAM.globalv.hubbard_u,