Merge pull request #1173 from caic99/xc

feature: build libxc in the absence of local install

Author: dyzheng

CMakeLists.txt

@@ -217,7 +217,7 @@ if(ENABLE_DEEPKS)
     HINTS ${libnpy_INCLUDE_DIR}
   )
   if(NOT libnpy_SOURCE_DIR)
-  include(FetchContent)
+    include(FetchContent)
     FetchContent_Declare(
       libnpy
       GIT_REPOSITORY https://github.com/llohse/libnpy.git
@@ -237,14 +237,22 @@ if(DEFINED Libxc_DIR)
   set(ENABLE_LIBXC ON)
 endif()
 if(ENABLE_LIBXC)
-  find_package(Libxc)
+  find_package(Libxc HINTS ${Libxc_DIR}/share/cmake/Libxc)
   if(${Libxc_FOUND})
     message("Using Libxc.")
     add_compile_definitions(USE_LIBXC)
     target_link_libraries(${ABACUS_BIN_NAME} Libxc::xc)
     include_directories(${Libxc_INCLUDE_DIRS})
   else()
-    message(WARNING "Will not use Libxc.")
+    include(FetchContent)
+    FetchContent_Declare(
+      Libxc
+      GIT_REPOSITORY https://gitlab.com/libxc/libxc.git
+      GIT_TAG "5.2.3"
+      GIT_SHALLOW TRUE
+      GIT_PROGRESS TRUE
+    )
+    FetchContent_MakeAvailable(Libxc)
   endif()
 endif()
 
@@ -319,7 +327,7 @@ target_link_libraries(${ABACUS_BIN_NAME}
     pw
     ri
     driver
-    xc
+    xc_
     hsolver
     elecstate
     hamilt

docs/install.md

@@ -95,13 +95,13 @@ cmake -B build -DFFTW3_ROOT=/opt/fftw3
 
 If environment variable `MKLROOT` exists, `cmake` will take MKL as a preference, i.e. not using `LAPACK` and `ScaLAPACK`. To disable MKL, unset environment variable `MKLROOT`, or pass `-DMKLROOT=OFF` to `cmake`.
 
-You can also choose to build with which components.
+You can also choose to build with which components, e.g.:
 
 ```bash
 cmake -B build -DUSE_LIBXC=1 -DUSE_CUDA=1
 ```
 
-If Libxc is not installed in standard path (i.e. installed with a custom prefix path), you may add the installation prefix of `FindLibxc.cmake` to `CMAKE_MODULE_PATH` environment variable, or set `Libxc_DIR` to the directory containing the file.
+If Libxc is not installed in standard path (i.e. installed with a custom prefix path), you can set `Libxc_DIR` to the corresponding directory.
 
 ```bash
 cmake -B build -DLibxc_DIR=~/libxc

source/module_deepks/test/CMakeLists.txt

@@ -6,7 +6,7 @@ add_executable(
 get_target_property(ABACUS_LINK_LIBRARIES ${ABACUS_BIN_NAME} LINK_LIBRARIES)
 target_link_libraries(
     test_deepks
-    base cell symmetry md surchem xc
+    base cell symmetry md surchem xc_
     neighbor orb io ions gint lcao parallel mrrr pdiag pw ri driver esolver hsolver psi elecstate hamilt planewave
     pthread
     deepks

source/module_xc/CMakeLists.txt

@@ -1,4 +1,6 @@
-list(APPEND objects
+add_library(
+    xc_
+    OBJECT
     xc_functional.cpp
     xc_functional_vxc.cpp
     xc_functional_gradcorr.cpp
@@ -10,14 +12,8 @@ list(APPEND objects
     xc_funct_exch_gga.cpp
     xc_funct_corr_gga.cpp
     xc_funct_hcth.cpp
-    )
-
-add_library(
-    xc
-    OBJECT
-    ${objects}
 )
 
 IF (BUILD_TESTING)
   add_subdirectory(test)
-endif()
+endif()