merge: 合并 origin/develop

Author: Zanthoxylum

.github/workflows/build_test_cmake.yml

@@ -28,7 +28,7 @@ jobs:
             name: "Build extra components with GNU toolchain"
           - tag: intel
             external_toolchain_args: "--with-intel"
-            build_args: "-DENABLE_LIBXC=ON -DENABLE_PEXSI=ON -DENABLE_MLALGO=ON -DENABLE_LIBRI=ON -DENABLE_DFTD4=ON"
+            build_args: "-DENABLE_LIBXC=ON -DENABLE_MLALGO=ON -DENABLE_LIBRI=ON -DENABLE_DFTD4=ON"
             name: "Build extra components with Intel toolchain"
 
           - tag: cuda
@@ -41,7 +41,7 @@ jobs:
             name: "Build without LCAO"
           - tag: gnu
             external_toolchain_args: ""
-            build_args: "-DUSE_ELPA=OFF "
+            build_args: "-DENABLE_ELPA=OFF "
             name: "Build without ELPA"
           - tag: gnu
             external_toolchain_args: ""
@@ -72,7 +72,6 @@ jobs:
         run: |
           git config --global --add safe.directory `pwd`
           source toolchain/install/setup
-          prepend_path CMAKE_PREFIX_PATH ${PEXSI32_ROOT}:${SUPERLU_DIST32_ROOT}:${PARMETIS32_ROOT}:${METIS32_ROOT}:${GKLIB_ROOT}
           rm -rf build
           cmake -B build -G Ninja ${{ matrix.build_args }}
           cmake --build build -j $(nproc)

.github/workflows/cuda.yml

@@ -73,6 +73,30 @@ jobs:
           cd tests/13_NAO_multik_GPU
           bash ../integrate/Autotest.sh -n 2 -f CASES_GPU.txt
 
+      - name: Test 02_NAO_Gamma on GPU
+        run: |
+          cd tests/02_NAO_Gamma
+          find . -name INPUT | while read f; do
+              if grep -qE '^[[:space:]]*device[[:space:]]+' "$f"; then
+                  sed -i -E 's/^[[:space:]]*device[[:space:]]+.*/device    gpu/' "$f"
+              else
+                  echo "device    gpu" >> "$f"
+              fi
+          done
+          bash ../integrate/Autotest.sh -n 2 -f CASES_GPU.txt
+
+      - name: Test 03_NAO_multik on GPU
+        run: |
+          cd tests/03_NAO_multik
+          find . -name INPUT | while read f; do
+              if grep -qE '^[[:space:]]*device[[:space:]]+' "$f"; then
+                  sed -i -E 's/^[[:space:]]*device[[:space:]]+.*/device    gpu/' "$f"
+              else
+                  echo "device    gpu" >> "$f"
+              fi
+          done
+          bash ../integrate/Autotest.sh -n 2 -f CASES_GPU.txt
+
       - name: Test 15_rtTDDFT_GPU
         run: |
           cd tests/15_rtTDDFT_GPU

CMakeLists.txt

@@ -65,7 +65,7 @@ option(ENABLE_RAPIDJSON "Enable rapid-json usage" OFF)
 option(ENABLE_CNPY "Enable cnpy usage" OFF)
 
 # Options requiring MPI and LCAO
-cmake_dependent_option(ENABLE_ELPA "Enable ELPA for LCAO" ON "ENABLE_LCAO;ENABLE_MPI" OFF)
+cmake_dependent_option(ENABLE_ELPA "Enable ELPA eigensolver" ON "ENABLE_MPI" OFF)
 cmake_dependent_option(ENABLE_LIBRI "Enable LibRI for hybrid functional"
                        OFF "ENABLE_LCAO;ENABLE_MPI" OFF)
 cmake_dependent_option(ENABLE_PEXSI "Enable PEXSI for LCAO" OFF "ENABLE_LCAO;ENABLE_MPI" OFF)
@@ -304,17 +304,15 @@ if(CMAKE_CXX_COMPILER_ID MATCHES Intel)
   set(ENABLE_ABACUS_LIBM OFF)
 endif()
 
-if(ENABLE_LCAO)
-  if(ENABLE_ELPA)
-    find_package(ELPA REQUIRED)
-  endif()
-  if(ENABLE_PEXSI)
-    find_package(PEXSI REQUIRED CONFIG)
-    if(PEXSI_VERSION VERSION_LESS "2.0.0")
-      message(FATAL_ERROR "PEXSI >= 2.0.0 is required")
-    endif()
-    set(CMAKE_CXX_STANDARD 14)
+if(ENABLE_ELPA)
+  find_package(ELPA REQUIRED)
+endif()
+if(ENABLE_PEXSI)
+  find_package(PEXSI REQUIRED CONFIG)
+  if(PEXSI_VERSION VERSION_LESS "2.0.0")
+    message(FATAL_ERROR "PEXSI >= 2.0.0 is required")
   endif()
+  set(CMAKE_CXX_STANDARD 14)
 endif()
 
 if(ENABLE_MPI)

Dockerfile.gnu

@@ -11,6 +11,7 @@ FROM ubuntu:22.04
 RUN apt update && apt install -y --no-install-recommends \
     libopenblas-openmp-dev liblapack-dev libscalapack-mpi-dev libelpa-dev libfftw3-dev libcereal-dev \
     libxc-dev libgtest-dev libgmock-dev libbenchmark-dev python3-numpy \
+    libmetis-dev libparmetis-dev libsuperlu-dist-dev \
     bc cmake git g++ make time sudo unzip vim wget gfortran ca-certificates && \
     rm -rf /var/lib/apt/lists/*
     # If you wish to use the LLVM compiler, replace 'g++' above with 'clang libomp-dev'.
@@ -37,13 +38,25 @@ RUN cd /tmp && \
 
 ENV CMAKE_PREFIX_PATH=/opt/libtorch/share/cmake
 
+# PEXSI
+ARG PEXSI_VERSION=2.0.0
+RUN wget --quiet https://github.com/HPC-AI-Team/pexsi/archive/refs/tags/v${PEXSI_VERSION}.tar.gz \
+        -O /tmp/pexsi.tar.gz && \
+    mkdir -p /tmp/pexsi && \
+    tar -xzf /tmp/pexsi.tar.gz -C /tmp/pexsi --strip-components=1 && \
+    cmake -S /tmp/pexsi -B /tmp/pexsi/build \
+        -DPEXSI_ENABLE_OPENMP=ON \
+        -DSuperLU_DIST_INCLUDE_DIR=/usr/include/superlu-dist && \
+    cmake --build /tmp/pexsi/build --target install -j $(nproc) && \
+    rm -rf /tmp/pexsi
+
 ADD https://api.github.com/repos/deepmodeling/abacus-develop/git/refs/heads/develop /dev/null
     # This will fetch the latest commit info, and store in docker building cache.
     # If there are newer commits, docker build will ignore the cache and build latest codes.
 
 RUN git clone https://github.com/deepmodeling/abacus-develop.git --depth 1 && \
     cd abacus-develop && \
-    cmake -B build -DENABLE_MLALGO=ON -DENABLE_LIBXC=ON -DENABLE_LIBRI=ON -DENABLE_RAPIDJSON=ON && \
+    cmake -B build -DENABLE_MLALGO=ON -DENABLE_PEXSI=ON -DENABLE_LIBXC=ON -DENABLE_LIBRI=ON -DENABLE_RAPIDJSON=ON && \
     cmake --build build -j $(nproc) && \
     cmake --install build && \
     rm -rf build

Dockerfile.intel

@@ -35,127 +35,12 @@ RUN wget -q https://download.pytorch.org/libtorch/cpu/libtorch-cxx11-abi-shared-
     unzip -q /tmp/libtorch.zip -d /opt && rm -f /tmp/libtorch.zip
 ENV CMAKE_PREFIX_PATH=/opt/libtorch/share/cmake:${CMAKE_PREFIX_PATH}
 
-
-###### PEXSI PART: pexsi and gklib and metis and parmetis and superlu_dist
-ENV GKLIB_VERSION="master" 
-ENV METIS_VERSION="master"
-ENV PARMETIS_VERSION="main"
-ENV SUPERLU_DIST_VERSION=7.2.0
-ENV PEXSI_VERSION="master"
-ENV GKLIB_ROOT=/usr/local/gklib-${GKLIB_VERSION}
-ENV METIS32_ROOT=/usr/local/metis32-${METIS_VERSION}
-ENV PARMETIS32_ROOT=/usr/local/parmetis32-${PARMETIS_VERSION}
-ENV PEXSI32_ROOT=/usr/local/pexsi32-${PEXSI_VERSION}
-ENV SUPERLU_DIST32_ROOT=/usr/local/superlu_dist32-${SUPERLU_DIST_VERSION}
-
-# 2. install GKlib
-RUN wget --no-check-certificate --quiet --tries=3 --timeout=30 \
-    https://codeload.github.com/KarypisLab/GKlib/zip/refs/heads/${GKLIB_VERSION} \
-    -O GKlib-${GKLIB_VERSION}.zip && \
-    unzip GKlib-${GKLIB_VERSION}.zip && \
-    cd GKlib-${GKLIB_VERSION} && \
-    make config shared=1 prefix=${GKLIB_ROOT} openmp=set && \
-    make -j $(nproc) && \
-    make install && \
-    ls ${GKLIB_ROOT}/lib && \
-    cp -n ${GKLIB_ROOT}/lib/libGKlib.so.0 ${GKLIB_ROOT}/lib/libGKlib.so || true && \
-    cd / && rm -rf GKlib-${GKLIB_VERSION} GKlib-${GKLIB_VERSION}.zip
-#.so file CANNOT be found otherwise.
-# 2. install METIS
-RUN export LD_LIBRARY_PATH=${GKLIB_ROOT}/lib:${LD_LIBRARY_PATH} && \
-    wget --no-check-certificate --quiet --tries=3 --timeout=30 \
-    https://codeload.github.com/KarypisLab/METIS/zip/refs/heads/${METIS_VERSION} \
-    -O METIS-${METIS_VERSION}.zip && \
-    unzip METIS-${METIS_VERSION}.zip && \
-    cd METIS-${METIS_VERSION} && \
-    make config shared=1 prefix=${METIS32_ROOT} gklib_path=${GKLIB_ROOT} && \
-    make -j $(nproc) && \
-    make install && \
-    cd / && rm -rf METIS-${METIS_VERSION} METIS-${METIS_VERSION}.zip
-
-# 3. install ParMETIS
-RUN export LD_LIBRARY_PATH=${METIS32_ROOT}/lib:${GKLIB_ROOT}/lib:${LD_LIBRARY_PATH} && \
-    wget --no-check-certificate --quiet --tries=3 --timeout=30 \
-    https://codeload.github.com/KarypisLab/ParMETIS/zip/refs/heads/${PARMETIS_VERSION} \
-    -O ParMETIS-${PARMETIS_VERSION}.zip && \
-    unzip ParMETIS-${PARMETIS_VERSION}.zip && \
-    cd ParMETIS-${PARMETIS_VERSION} && \
-    make config shared=1 prefix=${PARMETIS32_ROOT} gklib_path=${GKLIB_ROOT} metis_path=${METIS32_ROOT} && \
-    make -j $(nproc) && \
-    make install && \
-    cd / && rm -rf ParMETIS-${PARMETIS_VERSION} ParMETIS-${PARMETIS_VERSION}.zip
-
-# 4. install SuperLU_DIST 
-RUN wget --no-check-certificate --quiet --tries=3 --timeout=30 \
-    https://codeload.github.com/xiaoyeli/superlu_dist/tar.gz/refs/tags/v${SUPERLU_DIST_VERSION} \
-    -O v${SUPERLU_DIST_VERSION}.tar.gz && \
-    tar -xzf v${SUPERLU_DIST_VERSION}.tar.gz && \
-    cd superlu_dist-${SUPERLU_DIST_VERSION} && \
-    mkdir build && cd build && \
-    cmake .. \
-    -DTPL_ENABLE_PARMETISLIB=ON \
-    -DTPL_PARMETIS_LIBRARIES="${PARMETIS32_ROOT}/lib/libparmetis.so;${METIS32_ROOT}/lib/libmetis.so;${GKLIB_ROOT}/lib/libGKlib.so" \
-    -DTPL_PARMETIS_INCLUDE_DIRS="${PARMETIS32_ROOT}/include;${METIS32_ROOT}/include;${GKLIB_ROOT}/include" \
-    -DTPL_ENABLE_INTERNAL_BLASLIB=OFF \
-    -DTPL_ENABLE_LAPACKLIB=ON \
-    -DTPL_ENABLE_COMBBLASLIB=OFF \
-    -DTPL_ENABLE_CUDALIB=OFF \
-    -Denable_complex16=ON \
-    -DXSDK_INDEX_SIZE=32 \
-    -DBUILD_SHARED_LIBS=ON \
-    -DCMAKE_INSTALL_PREFIX=${SUPERLU_DIST32_ROOT} \
-    -DCMAKE_C_FLAGS="-O3 -fopenmp" \
-    -DCMAKE_CXX_FLAGS="-O3 -fopenmp" \
-    -DXSDK_ENABLE_Fortran=ON \
-    -DCMAKE_Fortran_COMPILER=mpiifx && \                             
-    make -j $(nproc) && \
-    make install && \
-    cd / && rm -rf superlu_dist-${SUPERLU_DIST_VERSION} v${SUPERLU_DIST_VERSION}.tar.gz
-
-###     -DCMAKE_C_COMPILER=mpiicc \
-###     -DCMAKE_CXX_COMPILER=mpiicpc \
-###     -DCMAKE_CUDA_COMPILER=nvcc \
-
-# 5. install PEXSI
-RUN export LD_LIBRARY_PATH=${SUPERLU_DIST32_ROOT}/lib:${METIS32_ROOT}/lib:${PARMETIS32_ROOT}/lib:${GKLIB_ROOT}/lib:${LD_LIBRARY_PATH} && \
-    export LIBRARY_PATH=${SUPERLU_DIST32_ROOT}/lib:${METIS32_ROOT}/lib:${PARMETIS32_ROOT}/lib:${GKLIB_ROOT}/lib:${LIBRARY_PATH} && \
-    export PKG_CONFIG_PATH=${SUPERLU_DIST32_ROOT}/lib/pkgconfig:${METIS32_ROOT}/lib/pkgconfig:${PARMETIS32_ROOT}/lib/pkgconfig:${GKLIB_ROOT}/lib/pkgconfig:${PKG_CONFIG_PATH} && \
-    export CPATH=${SUPERLU_DIST32_ROOT}/include:${PARMETIS32_ROOT}/include:${METIS32_ROOT}/include:${GKLIB_ROOT}/include:${CMAKE_PREFIX_PATH} && \
-    export CMAKE_PREFIX_PATH=${SUPERLU_DIST32_ROOT}:${PARMETIS32_ROOT}:${METIS32_ROOT}:${GKLIB_ROOT}:${CMAKE_PREFIX_PATH} && \
-    wget --no-check-certificate --quiet --tries=3 --timeout=30 \
-    https://codeload.github.com/MCresearch/pexsi/tar.gz/refs/heads/${PEXSI_VERSION} \
-    -O pexsi-${PEXSI_VERSION}.tar.gz && \
-    tar -xzf pexsi-${PEXSI_VERSION}.tar.gz && \
-    cd pexsi-${PEXSI_VERSION} && \
-    sed -i 's/^add_pexsi_f_example_exe/# add_pexsi_f_example_exe/g' fortran/CMakeLists.txt && \
-    sed -i 's/^add_pexsi_example_exe/# add_pexsi_example_exe/g' examples/CMakeLists.txt && \
-    sed -i 's/add_executable/# add_executable/g' fortran/CMakeLists.txt && \
-    sed -i 's/add_executable/# add_executable/g' examples/CMakeLists.txt && \
-    mkdir build && cd build && \
-    cmake .. \
-        -DCMAKE_INSTALL_PREFIX=${PEXSI32_ROOT} \
-        -DPEXSI_ENABLE_OPENMP=ON \
-        -DPEXSI_ENABLE_FORTRAN=OFF && \
-    make pexsi -j $(nproc) && \
-    make install && \
-    cd / && rm -rf pexsi-${PEXSI_VERSION} pexsi-${PEXSI_VERSION}.tar.gz
-
-ENV LD_LIBRARY_PATH=${GKLIB_ROOT}/lib:${METIS32_ROOT}/lib:${PARMETIS32_ROOT}/lib:${SUPERLU_DIST32_ROOT}/lib:${PEXSI32_ROOT}/lib:${LD_LIBRARY_PATH}
-ENV PKG_CONFIG_PATH=${GKLIB_ROOT}/lib/pkgconfig:${METIS32_ROOT}/lib/pkgconfig:${PARMETIS32_ROOT}/lib/pkgconfig:${SUPERLU_DIST32_ROOT}/lib/pkgconfig:${PEXSI32_ROOT}/lib/pkgconfig:${PKG_CONFIG_PATH}
-ENV CPATH=${GKLIB_ROOT}/include:${METIS32_ROOT}/include:${PARMETIS32_ROOT}/include:${SUPERLU_DIST32_ROOT}/include:${PEXSI32_ROOT}/include:${CPATH}
-ENV CMAKE_PREFIX_PATH=${PEXSI32_ROOT}:${SUPERLU_DIST32_ROOT}:${PARMETIS32_ROOT}:${METIS32_ROOT}:${GKLIB_ROOT}:${CMAKE_PREFIX_PATH}
-
-###         -DCMAKE_C_COMPILER=mpiicc \
-###        -DCMAKE_CXX_COMPILER=mpiicpc \
-###### END of PEXSI PART
-
 # Clone and build abacus (optional during image build; keep for CI image)
 ADD https://api.github.com/repos/deepmodeling/abacus-develop/git/refs/heads/develop /dev/null
 RUN cd /tmp && git clone https://github.com/deepmodeling/abacus-develop.git --depth 1 && \
     cd abacus-develop && \
     cmake -B build \
         -DENABLE_MLALGO=ON \
-        -DENABLE_PEXSI=ON \
         -DENABLE_LIBXC=ON \
         -DENABLE_LIBRI=ON \
         -DENABLE_RAPIDJSON=ON \

cmake/CollectBuildInfoVars.cmake

@@ -126,13 +126,6 @@ else()
   set(ABACUS_LCAO_ENABLED "False")
 endif()
 
-# Core Math Libraries
-if(ENABLE_LCAO AND ENABLE_ELPA)
-    set(ABACUS_ELPA_VERSION "yes (v${ELPA_VERSION})")
-else()
-    set(ABACUS_ELPA_VERSION "no")
-endif()
-
 # BLAS and FFTW libraries
 if(MKL_FOUND)
   set(ABACUS_BLAS_VENDOR "MKL")
@@ -179,6 +172,13 @@ else()
   endif()
 endif()
 
+# ELPA eigensolver
+if(ENABLE_ELPA)
+    set(ABACUS_ELPA_VERSION "yes (v${ELPA_VERSION})")
+else()
+    set(ABACUS_ELPA_VERSION "no")
+endif()
+
 if(ENABLE_LIBXC AND Libxc_VERSION)
     set(ABACUS_LIBXC_VERSION "yes (v${Libxc_VERSION})")
 elseif(ENABLE_LIBXC)

docs/CONTRIBUTING.md

@@ -172,9 +172,12 @@ An practical example is class [LCAO_Deepks](https://github.com/deepmodeling/abac
 
 ## Documenting INPUT Parameters
 
-ABACUS includes a built-in help system that allows users to query INPUT parameters directly from the command line (e.g., `abacus -h ecutwfc`). Parameter metadata is defined inline in the C++ source files (`source/source_io/module_parameter/read_input_item_*.cpp`) using `Input_Item` registrations.
+ABACUS includes a built-in help system that allows users to query INPUT parameters directly from the command line (e.g., `abacus -h ecutwfc`). Parameter metadata is defined inline in the C++ source files under `source/source_io/module_parameter/` using `Input_Item` registrations.
 
-A checked-in file `docs/parameters.yaml` contains a YAML dump of all parameter metadata, generated from the binary itself. This file is used by Sphinx to produce the online documentation page `input-main.md`.
+The C++ `Input_Item` registrations are the source of truth for parameter metadata. The checked-in `docs/parameters.yaml` and `docs/advanced/input_files/input-main.md` files are generated artifacts: do not edit either file manually. `parameters.yaml` is generated from the binary and is used by Sphinx to produce `input-main.md`.
+
+Availability expressions follow the grammar and invariants in
+[`developers_guide/input_availability.md`](developers_guide/input_availability.md).
 
 ### When to Update `docs/parameters.yaml`
 
@@ -198,13 +201,13 @@ Then verify the YAML is valid:
 python3 -c "import yaml; d=yaml.safe_load(open('docs/parameters.yaml')); print(len(d['parameters']), 'parameters')"
 ```
 
-You can also regenerate the markdown documentation locally:
+Then regenerate the markdown documentation locally:
 
 ```bash
 python3 docs/generate_input_main.py docs/parameters.yaml --output docs/advanced/input_files/input-main.md
 ```
 
-**Important:** Include the updated `docs/parameters.yaml` and `input-main.md` in your commit when submitting a PR that modifies INPUT parameters. Reviewers should verify the YAML changes match the C++ source changes and the `input-main.md` is updated.
+**Important:** Include the updated `docs/parameters.yaml` and `input-main.md` in your commit when submitting a PR that modifies INPUT parameters. CI regenerates both files from the built binary and rejects any mismatch. Do not fix a documentation mismatch by editing either generated file; update the C++ `Input_Item` registration and regenerate them instead.
 
 ### Parameter Documentation Format
 
@@ -218,7 +221,7 @@ When adding or modifying INPUT parameters in C++ source, set the following field
     item.description = "Description of what this parameter does.";
     item.default_value = "0";
     item.unit = "Ry";          // Optional, empty string if no unit
-    item.availability = "";    // Optional, empty string if always available
+    item.set_availability("basis_type==pw"); // Optional; omit if always available
     // ... read_value, reset_value, check_value functions ...
     this->add_item(item);
 }

docs/advanced/elec_properties/wfc.md

@@ -4,15 +4,22 @@ ABACUS is able to output electron wave functions in both PW and LCAO basis calcu
 
 ## Wave Function in G-Space
 
-To output wave functions in G-space, add one of the following keywords to the `INPUT` file while performing SCF calculation:
-- **PW basis**: Set [`out_wfc_pw`](https://abacus-rtd.readthedocs.io/en/latest/advanced/input_files/input-main.html#out-wfc-pw) to `1`. Output file format: `wfs[spin]k[kpoint]_pw.txt`, where `[spin]` is the spin channel index, and `[kpoint]` the k-point index.
+For `basis_type=pw` and `esolver_type=ksdft`, [`out_wfc_pw`](https://abacus-rtd.readthedocs.io/en/latest/advanced/input_files/input-main.html#out-wfc-pw) controls the output of plane-wave Kohn-Sham coefficients:
 
-- **LCAO basis**: Set [`out_wfc_lcao`](https://abacus-rtd.readthedocs.io/en/latest/advanced/input_files/input-main.html#out-wfc-lcao) to `1`.  
-  - **Multi-k calculations**: Generates multiple files `wfs[spin]k[kpoint]_nao.txt`.
-  - **Gamma-only calculations**: `wfs[spin]_nao.txt` instead.
+* `0`: Do not write wave-function coefficients.
+* `1`: Write text files with the `.txt` suffix.
+* `2`: Write binary files with the `.dat` suffix.
+
+The files are stored in `OUT.${suffix}/`. Their pattern is `wfk{k}[s{spin}][g{geometry step}][e{electronic iteration}]_pw.txt` for `out_wfc_pw=1` and `wfk{k}[s{spin}][g{geometry step}][e{electronic iteration}]_pw.dat` for `out_wfc_pw=2`. The `s*` label is omitted for `nspin=1`, is `s1` or `s2` for `nspin=2`, and is `s4` for `nspin=4`. All PW files include the `k*` label, including Gamma-only calculations.
+
+With `out_freq_ion=0`, files are written only when the electronic calculation converges or reaches `scf_nmax`, and the names contain neither `g*` nor `e*`. During structural relaxation or molecular dynamics, each later ionic step overwrites the same files. With `out_freq_ion>0`, output is restricted to the ionic steps selected by `out_freq_ion` and occurs at multiples of `out_freq_elec`, at convergence, or at `scf_nmax`; both `g*` and `e*` are included in the file names. A static `calculation=scf` or `calculation=nscf` run also receives `g1e*` indices when `out_freq_ion>0`.
+
+The normal [`init_wfc=file`](../scf/initialization.md#wave-function) path reads only unindexed binary `wf*_pw.dat` files from `read_file_dir`. Generate directly reusable files with `out_wfc_pw=2` and normally `out_freq_ion=0`. Text `wf*_pw.txt` files and files containing `g*` or `e*` indices are not matched automatically.
+
+For `basis_type=lcao`, set [`out_wfc_lcao=1`](https://abacus-rtd.readthedocs.io/en/latest/advanced/input_files/input-main.html#out-wfc-lcao). Multi-k calculations generate `wfs{spin}k{k-point}_nao.txt`, while Gamma-only calculations generate `wfs{spin}_nao.txt`.
 
 ## Wave Function in Real Space
 
 One can also choose to output real-space wave functions with the keyword [`out_wfc_norm`](https://abacus-rtd.readthedocs.io/en/latest/advanced/input_files/input-main.html#out-wfc-norm) or [`out_wfc_re_im`](https://abacus-rtd.readthedocs.io/en/latest/advanced/input_files/input-main.html#out-wfc-re-im).
 
-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/11_wfc/lcao_ienvelope_Si2](https://github.com/deepmodeling/abacus-develop/tree/develop/examples/11_wfc/lcao_ienvelope_Si2).
+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/11_wfc/lcao_ienvelope_Si2](https://github.com/deepmodeling/abacus-develop/tree/develop/examples/11_wfc/lcao_ienvelope_Si2).