Merge branch 'feature' of https://github.com/ErjieWu/abacus-develop into feature

Author: ErjieWu

.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/cuda.yml

@@ -52,6 +52,11 @@ jobs:
           cd tests/13_NAO_multik_GPU
           bash ../integrate/Autotest.sh -n 2 -f CASES_GPU.txt
 
+      - name: Test 15_rtTDDFT_GPU
+        run: |
+          cd tests/15_rtTDDFT_GPU
+          bash ../integrate/Autotest.sh -n 2 -f CASES_GPU.txt
+
       - name: Test 16_SDFT_GPU
         run: |
           cd tests/16_SDFT_GPU

.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
+          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.
@@ -49,13 +49,62 @@ jobs:
           cmake --build build -j8
           cmake --install build
 
-      - name: Integrated Test
+      - name: Integrated Tests Preparation
         env:
           GTEST_COLOR: 'yes'
           OMP_NUM_THREADS: '2'
         run: |
           cmake --build build --target test ARGS="-V --timeout 1700 -R integrated_test"
 
+      - name: Module_Base Unittests
+        env:
+          GTEST_COLOR: 'yes'
+          OMP_NUM_THREADS: '2'
+        run: |
+          cmake --build build --target test ARGS="-V --timeout 1700 -R MODULE_BASE"
+      
+      - name: Module_IO Unittests
+        env:
+          GTEST_COLOR: 'yes'
+          OMP_NUM_THREADS: '2'
+        run: |
+          cmake --build build --target test ARGS="-V --timeout 1700 -R MODULE_IO"
+
+      - name: Module_HSolver Unittests
+        env:
+          GTEST_COLOR: 'yes'
+          OMP_NUM_THREADS: '2'
+        run: |
+          cmake --build build --target test ARGS="-V --timeout 1700 -R MODULE_HSOLVER"
+      
+      - name: Module_Cell Unittests
+        env:
+          GTEST_COLOR: 'yes'
+          OMP_NUM_THREADS: '2'
+        run: |
+          cmake --build build --target test ARGS="-V --timeout 1700 -R MODULE_CELL"
+      
+      - name: Module_MD Unittests
+        env:
+          GTEST_COLOR: 'yes'
+          OMP_NUM_THREADS: '2'
+        run: |
+          cmake --build build --target test ARGS="-V --timeout 1700 -R MODULE_MD"
+      
+      - name: Module_Psi Unittests
+        env:
+          GTEST_COLOR: 'yes'
+          OMP_NUM_THREADS: '2'
+        run: |
+          cmake --build build --target test ARGS="-V --timeout 1700 -R MODULE_PSI"
+      
+      - name: Module_RI Unittests
+        env:
+          GTEST_COLOR: 'yes'
+          OMP_NUM_THREADS: '2'
+        run: |
+          cmake --build build --target test ARGS="-V --timeout 1700 -R MODULE_RI"
+
       - name: 01_PW Test
         env:
           GTEST_COLOR: 'yes'
@@ -126,10 +175,9 @@ jobs:
         run: |
           cmake --build build --target test ARGS="-V --timeout 1700 -R 10_others"
 
-      - name: Unit Test
+      - name: Other Unittests
         env:
           GTEST_COLOR: 'yes'
           OMP_NUM_THREADS: '2'
         run: |
-          cmake --build build --target test ARGS="-V --timeout 1700 -E 'integrate_test|01_PW|02_NAO_Gamma|03_NAO_multik|04_LJ_DP|05_rtTDDFT|06_SDFT|07_OFDFT|08_EXX|09_DeePKS|10_others|11_PW_GPU|16_SDFT_GPU'"
-
+          cmake --build build --target test ARGS="-V --timeout 1700 -E 'integrate_test|01_PW|02_NAO_Gamma|03_NAO_multik|04_LJ_DP|05_rtTDDFT|06_SDFT|07_OFDFT|08_EXX|09_DeePKS|10_others|11_PW_GPU|12_NAO_Gamma_GPU|13_NAO_multik_GPU|15_rtTDDFT_GPU|16_SDFT_GPU|MODULE_BASE|MODULE_IO|MODULE_HSOLVER|MODULE_CELL|MODULE_MD|MODULE_PSI|MODULE_RI'"

.gitignore

@@ -23,4 +23,4 @@ __pycache__
 abacus.json
 *.npy
 toolchain/install/
-toolchain/abacus_env.sh
+toolchain/abacus_env.sh

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)
@@ -271,6 +269,7 @@ if(ENABLE_MPI)
   list(APPEND math_libs MPI::MPI_CXX)
 endif()
 
+
 if (USE_DSP)
   add_compile_definitions(__DSP)
   target_link_libraries(${ABACUS_BIN_NAME} ${OMPI_LIBRARY1})
@@ -611,18 +610,7 @@ if(ENABLE_LIBCOMM)
   include_directories(${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})

docs/advanced/elec_properties/wfc.md

@@ -9,8 +9,6 @@ In the LCAO basis case, several `WFC_NAO_K${k}.dat` files will be output in mult
 
 ## wave function in real space
 
-One can also choose to output real-space wave function in PW basis calculation with the key word ***[out_wfc_r](https://abacus-rtd.readthedocs.io/en/latest/advanced/input_files/input-main.html#out_wfc_r)***.
-
-After calculation, an additional directory named `wfc_realspace` will appear in the `OUT.${system}` directory.
+One can also choose to output real-space wave function in PW basis calculation with the key word ***[out_wfc_norm](https://abacus-rtd.readthedocs.io/en/latest/advanced/input_files/input-main.html#out-wfc-norm)***.
 
 Notice: when the ***[basis_type](https://abacus-rtd.readthedocs.io/en/latest/advanced/input_files/input-main.html#basis_type)*** is `lcao`, only `get_wf` ***[calculation](https://abacus-rtd.readthedocs.io/en/latest/advanced/input_files/input-main.html#calculation)*** is effective. An example is [examples/wfc/lcao_ienvelope_Si2](https://github.com/deepmodeling/abacus-develop/tree/develop/examples/wfc/lcao_ienvelope_Si2).