Refactor: delete paw code， will add back the paw code with a better plan. (deepmodeling#6225)

* delete USE_PAW code

* delete use_paw

* update

* remove ENABLE_PAW

* update

Author: haozhihan

.github/workflows/test.yml

@@ -31,7 +31,7 @@ jobs:
 
       - name: Configure
         run: |
-          cmake -B build -DBUILD_TESTING=ON -DENABLE_DEEPKS=ON -DENABLE_MLKEDF=ON -DENABLE_LIBXC=ON -DENABLE_LIBRI=ON -DENABLE_PAW=ON -DENABLE_GOOGLEBENCH=ON -DENABLE_RAPIDJSON=ON  -DCMAKE_EXPORT_COMPILE_COMMANDS=1 -DENABLE_FLOAT_FFTW=ON
+          cmake -B build -DBUILD_TESTING=ON -DENABLE_DEEPKS=ON -DENABLE_MLKEDF=ON -DENABLE_LIBXC=ON -DENABLE_LIBRI=ON -DENABLE_GOOGLEBENCH=ON -DENABLE_RAPIDJSON=ON  -DCMAKE_EXPORT_COMPILE_COMMANDS=1 -DENABLE_FLOAT_FFTW=ON
 
 # Temporarily removed because no one maintains this now.
 # And it will break the CI test workflow.

CMakeLists.txt

@@ -614,6 +614,7 @@ endif()
 
 
 
+
 list(APPEND math_libs m)
 target_link_libraries(${ABACUS_BIN_NAME} ${math_libs})
 

source/module_esolver/esolver_ks.cpp

@@ -116,87 +116,6 @@ void ESolver_KS<T, Device>::before_all_runners(UnitCell& ucell, const Input_para
     this->ppcell.cell_factor = PARAM.inp.cell_factor;
 
 
-
-    /// PAW Section
-#ifdef USE_PAW
-    if (PARAM.inp.use_paw)
-    {
-        int* atom_type = nullptr;
-        double** atom_coord = nullptr;
-        std::vector<std::string> filename_list;
-
-        atom_type = new int[ucell.nat];
-        atom_coord = new double*[ucell.nat];
-        filename_list.resize(ucell.ntype);
-
-        for (int ia = 0; ia < ucell.nat; ia++)
-        {
-            atom_coord[ia] = new double[3];
-        }
-
-        int iat = 0;
-        for (int it = 0; it < ucell.ntype; it++)
-        {
-            for (int ia = 0; ia < ucell.atoms[it].na; ia++)
-            {
-                atom_type[iat] = it;
-                atom_coord[iat][0] = ucell.atoms[it].taud[ia].x;
-                atom_coord[iat][1] = ucell.atoms[it].taud[ia].y;
-                atom_coord[iat][2] = ucell.atoms[it].taud[ia].z;
-                iat++;
-            }
-        }
-
-        if (GlobalV::MY_RANK == 0)
-        {
-            std::ifstream ifa(PARAM.globalv.global_in_stru.c_str(), std::ios::in);
-            if (!ifa)
-            {
-                ModuleBase::WARNING_QUIT("set_libpaw_files", "can not open stru file");
-            }
-
-            std::string line;
-            while (!ifa.eof())
-            {
-                getline(ifa, line);
-                if (line.find("PAW_FILES") != std::string::npos) {
-                    break;
-                }
-            }
-
-            for (int it = 0; it < ucell.ntype; it++)
-            {
-                ifa >> filename_list[it];
-            }
-        }
-#ifdef __MPI
-        for (int it = 0; it < ucell.ntype; it++)
-        {
-            Parallel_Common::bcast_string(filename_list[it]);
-        }
-#endif
-
-        GlobalC::paw_cell.init_paw_cell(inp.ecutwfc,
-                                        inp.cell_factor,
-                                        ucell.omega,
-                                        ucell.nat,
-                                        ucell.ntype,
-                                        atom_type,
-                                        (const double**)atom_coord,
-                                        filename_list);
-
-        for (int iat = 0; iat < ucell.nat; iat++)
-        {
-            delete[] atom_coord[iat];
-        }
-        delete[] atom_coord;
-        delete[] atom_type;
-        CalAtomsInfo ca;
-        ca.cal_atoms_info(ucell.atoms, ucell.ntype, PARAM);
-    }
-#endif
-    /// End PAW
-
     //! 3) it has been established that
     // xc_func is same for all elements, therefore
     // only the first one if used

source/module_hamilt_pw/hamilt_pwdft/test/CMakeLists.txt

@@ -2,7 +2,6 @@ remove_definitions(-D__DEEPKS)
 remove_definitions(-D__CUDA)
 remove_definitions(-D__ROCM)
 remove_definitions(-D__EXX)
-remove_definitions(-DUSE_PAW)
 
 AddTest(
   TARGET pwdft_soc