Refactor:Remove GlobalC::ucell in module_lcaodft (deepmodeling#5649)

* update ucell in force_gamma/force_k

* change GlobalC::ucell in the force_stress

* change GlobalC::ucell in the grid_init.cpp

* update ucell in hamilt_lcao

* update ucell in LCAO_alloacte

* update ucell in record_adj

* update ucell in spra_dh.cpp

* update ucell in wavefunc_in_pw

* fix bug in wavefunc

* [pre-commit.ci lite] apply automatic fixes

---------

Co-authored-by: pre-commit-ci-lite[bot] <117423508+pre-commit-ci-lite[bot]@users.noreply.github.com>

Author: 2 people

source/module_esolver/esolver_gets.cpp

@@ -101,14 +101,15 @@ void ESolver_GetS::runner(UnitCell& ucell, const int istep)
                          PARAM.inp.test_atom_input);
 
     Record_adj RA;
-    RA.for_2d(this->pv, PARAM.globalv.gamma_only_local, orb_.cutoffs());
+    RA.for_2d(ucell,this->pv, PARAM.globalv.gamma_only_local, orb_.cutoffs());
 
     if (this->p_hamilt == nullptr)
     {
         if (PARAM.inp.nspin == 4)
         {
             this->p_hamilt
-                = new hamilt::HamiltLCAO<std::complex<double>, std::complex<double>>(&this->pv,
+                = new hamilt::HamiltLCAO<std::complex<double>, std::complex<double>>(ucell,
+                                                                                     &this->pv,
                                                                                      this->kv,
                                                                                      *(two_center_bundle_.overlap_orb),
                                                                                      orb_.cutoffs());
@@ -117,7 +118,8 @@ void ESolver_GetS::runner(UnitCell& ucell, const int istep)
         }
         else
         {
-            this->p_hamilt = new hamilt::HamiltLCAO<std::complex<double>, double>(&this->pv,
+            this->p_hamilt = new hamilt::HamiltLCAO<std::complex<double>, double>(ucell,
+                                                                                  &this->pv,
                                                                                   this->kv,
                                                                                   *(two_center_bundle_.overlap_orb),
                                                                                   orb_.cutoffs());

source/module_esolver/esolver_ks_lcao.cpp

@@ -164,7 +164,7 @@ void ESolver_KS_LCAO<TK, TR>::before_all_runners(UnitCell& ucell, const Input_pa
     // 5) initialize Hamilt in LCAO
     // * allocate H and S matrices according to computational resources
     // * set the 'trace' between local H/S and global H/S
-    LCAO_domain::divide_HS_in_frag(PARAM.globalv.gamma_only_local, pv, this->kv.get_nks(), orb_);
+    LCAO_domain::divide_HS_in_frag(PARAM.globalv.gamma_only_local, ucell , pv, this->kv.get_nks(), orb_);
 
 #ifdef __EXX
     // 6) initialize exx
@@ -294,6 +294,7 @@ void ESolver_KS_LCAO<TK, TR>::cal_force(UnitCell& ucell, ModuleBase::matrix& for
                        PARAM.inp.cal_stress,
                        PARAM.inp.test_force,
                        PARAM.inp.test_stress,
+                       ucell,
                        this->pv,
                        this->pelec,
                        this->psi,

source/module_esolver/lcao_before_scf.cpp

@@ -127,7 +127,7 @@ void ESolver_KS_LCAO<TK, TR>::before_scf(UnitCell& ucell, const int istep)
     // (2)For each atom, calculate the adjacent atoms in different cells
     // and allocate the space for H(R) and S(R).
     // If k point is used here, allocate HlocR after atom_arrange.
-    this->RA.for_2d(this->pv, PARAM.globalv.gamma_only_local, orb_.cutoffs());
+    this->RA.for_2d(ucell,this->pv, PARAM.globalv.gamma_only_local, orb_.cutoffs());
 
     // 2. density matrix extrapolation
 
@@ -174,7 +174,7 @@ void ESolver_KS_LCAO<TK, TR>::before_scf(UnitCell& ucell, const int istep)
     }
 
     // prepare grid in Gint
-    LCAO_domain::grid_prepare(this->GridT, this->GG, this->GK, orb_, *this->pw_rho, *this->pw_big);
+    LCAO_domain::grid_prepare(this->GridT, this->GG, this->GK, ucell, orb_, *this->pw_rho, *this->pw_big);
 
     // init Hamiltonian
     if (this->p_hamilt != nullptr)
@@ -188,6 +188,7 @@ void ESolver_KS_LCAO<TK, TR>::before_scf(UnitCell& ucell, const int istep)
         this->p_hamilt = new hamilt::HamiltLCAO<TK, TR>(
             PARAM.globalv.gamma_only_local ? &(this->GG) : nullptr,
             PARAM.globalv.gamma_only_local ? nullptr : &(this->GK),
+            ucell,
             &this->pv,
             this->pelec->pot,
             this->kv,

source/module_esolver/lcao_others.cpp

@@ -128,7 +128,7 @@ void ESolver_KS_LCAO<TK, TR>::others(UnitCell& ucell, const int istep)
     // (2)For each atom, calculate the adjacent atoms in different cells
     // and allocate the space for H(R) and S(R).
     // If k point is used here, allocate HlocR after atom_arrange.
-    this->RA.for_2d(this->pv, PARAM.globalv.gamma_only_local, orb_.cutoffs());
+    this->RA.for_2d(ucell,this->pv, PARAM.globalv.gamma_only_local, orb_.cutoffs());
 
     // 2. density matrix extrapolation
 
@@ -175,7 +175,7 @@ void ESolver_KS_LCAO<TK, TR>::others(UnitCell& ucell, const int istep)
     }
 
     // prepare grid in Gint
-    LCAO_domain::grid_prepare(this->GridT, this->GG, this->GK, orb_, *this->pw_rho, *this->pw_big);
+    LCAO_domain::grid_prepare(this->GridT, this->GG, this->GK, ucell,orb_, *this->pw_rho, *this->pw_big);
 
     // init Hamiltonian
     if (this->p_hamilt != nullptr)
@@ -189,6 +189,7 @@ void ESolver_KS_LCAO<TK, TR>::others(UnitCell& ucell, const int istep)
         this->p_hamilt = new hamilt::HamiltLCAO<TK, TR>(
             PARAM.globalv.gamma_only_local ? &(this->GG) : nullptr,
             PARAM.globalv.gamma_only_local ? nullptr : &(this->GK),
+            ucell,
             &this->pv,
             this->pelec->pot,
             this->kv,

source/module_hamilt_lcao/hamilt_lcaodft/FORCE.h

@@ -72,7 +72,8 @@ class Force_LCAO
                 Record_adj* ra = nullptr);
 
     // get the ds, dt, dvnl.
-    void allocate(const Parallel_Orbitals& pv,
+    void allocate(const UnitCell& ucell,
+                  const Parallel_Orbitals& pv,
                   ForceStressArrays& fsr, // mohan add 2024-06-15
                   const TwoCenterBundle& two_center_bundle,
                   const LCAO_Orbitals& orb,