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

* delete USE_PAW code

* delete use_paw

* update

* remove ENABLE_PAW

* update

Author: haozhihan

.github/workflows/build_test_cmake.yml

@@ -17,7 +17,7 @@ jobs:
             name: "Build with Intel toolchain"
 
           - tag: gnu
-            build_args: "-DENABLE_LIBXC=1 -DENABLE_DEEPKS=1 -DENABLE_MLKEDF=1 -DENABLE_LIBRI=1 -DENABLE_PAW=1"
+            build_args: "-DENABLE_LIBXC=1 -DENABLE_DEEPKS=1 -DENABLE_MLKEDF=1 -DENABLE_LIBRI=1"
             name: "Build extra components with GNU toolchain"
           - tag: intel
             build_args: "-DENABLE_LIBXC=1 -DENABLE_DEEPKS=1 -DENABLE_MLKEDF=1 -DENABLE_LIBRI=1"

.github/workflows/coverage.yml

@@ -18,7 +18,7 @@ jobs:
           apt update && apt install -y lcov gpg curl jq ca-certificates
       - name: Building
         run: |
-          cmake -B build -DENABLE_COVERAGE=ON -DBUILD_TESTING=ON -DENABLE_DEEPKS=ON -DENABLE_LIBXC=ON -DENABLE_LIBRI=ON -DENABLE_PAW=ON -DENABLE_GOOGLEBENCH=ON -DENABLE_RAPIDJSON=ON
+          cmake -B build -DENABLE_COVERAGE=ON -DBUILD_TESTING=ON -DENABLE_DEEPKS=ON -DENABLE_LIBXC=ON -DENABLE_LIBRI=ON -DENABLE_GOOGLEBENCH=ON -DENABLE_RAPIDJSON=ON
           cmake --build build -j`nproc`
           cmake --install build
       - name: Testing

.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

@@ -37,8 +37,6 @@ option(INFO "Enable gathering math library information" OFF)
 option(ENABLE_COVERAGE "Enable coverage build" OFF)
 option(GIT_SUBMODULE "Check submodules during build" ON)
 
-option(ENABLE_PAW "Enable PAW method" OFF)
-
 # Do not enable it if generated code will run on different CPUs
 option(ENABLE_NATIVE_OPTIMIZATION
        "Enable compilation optimization for the native machine's CPU type" OFF)
@@ -611,18 +609,7 @@ if(ENABLE_LIBCOMM)
   include_directories(${LIBCOMM_DIR}/include)
 endif()
 
-if(ENABLE_PAW)
-  if(LIBPAW_DIR)
-    add_subdirectory(${LIBPAW_DIR})
-  elseif(GIT_SUBMODULE)
-    git_submodule_update()
-    add_subdirectory(${CMAKE_CURRENT_SOURCE_DIR}/deps/libpaw_interface)
-  else()
-    message(FATAL_ERROR "Must provide LIBPAW_DIR for PAW related features.")
-  endif()
-  target_link_libraries(${ABACUS_BIN_NAME} paw)
-  add_compile_definitions(USE_PAW)
-endif()
+
 
 list(APPEND math_libs m)
 target_link_libraries(${ABACUS_BIN_NAME} ${math_libs})

source/module_cell/CMakeLists.txt

@@ -1,8 +1,5 @@
 add_subdirectory(module_symmetry)
 add_subdirectory(module_neighbor)
-if(ENABLE_PAW)
-  add_subdirectory(module_paw)
-endif()
 
 add_library(
     cell

source/module_cell/cal_atoms_info.h

@@ -30,30 +30,28 @@ class CalAtomsInfo
             GlobalV::ofs_running << " The readin total magnetization is " << para.inp.nupdown  << std::endl;
         }
 
-        if (!para.inp.use_paw)
+
+        // decide whether to be USPP
+        for (int it = 0; it < ntype; ++it)
         {
-            // decide whether to be USPP
-            for (int it = 0; it < ntype; ++it)
+            if (atoms[it].ncpp.tvanp)
             {
-                if (atoms[it].ncpp.tvanp)
-                {
-                    para.sys.use_uspp = true;
-                }
+                para.sys.use_uspp = true;
             }
-    
-            // calculate the total number of local basis
-            para.sys.nlocal = 0;
-            for (int it = 0; it < ntype; ++it)
+        }
+
+        // calculate the total number of local basis
+        para.sys.nlocal = 0;
+        for (int it = 0; it < ntype; ++it)
+        {
+            const int nlocal_it = atoms[it].nw * atoms[it].na;
+            if (para.inp.nspin != 4)
             {
-                const int nlocal_it = atoms[it].nw * atoms[it].na;
-                if (para.inp.nspin != 4)
-                {
-                    para.sys.nlocal += nlocal_it;
-                }
-                else
-                {
-                    para.sys.nlocal += nlocal_it * 2; // zhengdy-soc
-                }
+                para.sys.nlocal += nlocal_it;
+            }
+            else
+            {
+                para.sys.nlocal += nlocal_it * 2; // zhengdy-soc
             }
         }
 

source/module_cell/klist.cpp

@@ -9,9 +9,6 @@
 #include "module_hamilt_pw/hamilt_pwdft/global.h"
 #include "module_io/berryphase.h"
 #include "module_parameter/parameter.h"
-#ifdef USE_PAW
-#include "module_cell/module_paw/paw_cell.h"
-#endif
 
 void K_Vectors::cal_ik_global()
 {
@@ -168,10 +165,6 @@ void K_Vectors::set(const UnitCell& ucell,
 
     // std::cout << " NUMBER OF K-POINTS   : " << nkstot << std::endl;
 
-#ifdef USE_PAW
-    GlobalC::paw_cell.set_isk(nks, isk.data());
-#endif
-
     return;
 }