Build: fix compatibility with oneAPI 2024.2 (#4603)

* Build: fix compatibility with oneAPI 2024.2

* fix linking

Author: caic99

CMakeLists.txt

@@ -215,7 +215,7 @@ if(ENABLE_LCAO)
   if(ENABLE_FFT_TWO_CENTER)
     add_compile_definitions(USE_NEW_TWO_CENTER)
   endif()
-  
+
   if(ENABLE_PEXSI)
     find_package(PEXSI REQUIRED)
     target_link_libraries(${ABACUS_BIN_NAME} ${PEXSI_LIBRARY} ${SuperLU_DIST_LIBRARY} ${ParMETIS_LIBRARY} ${METIS_LIBRARY} pexsi)
@@ -397,13 +397,7 @@ if(MKLROOT)
   find_package(IntelMKL REQUIRED)
   add_definitions(-D__MKL)
   include_directories(${MKL_INCLUDE_DIRS} ${MKL_INCLUDE_DIRS}/fftw)
-
-  # Since libtorch will find its own MKL, the fftw part conflicts with the
-  # original one. When enable deepks, mkl will be linked within
-  # ${TORCH_LIBRARIES}.
-  if(NOT ENABLE_DEEPKS)
-    list(APPEND math_libs IntelMKL::MKL)
-  endif()
+  list(APPEND math_libs IntelMKL::MKL)
 
   if(CMAKE_CXX_COMPILER_ID MATCHES Intel)
     list(APPEND math_libs -lifcore)

cmake/FindIntelMKL.cmake

@@ -2,9 +2,7 @@
 # Find the native MKL headers and libraries.
 #
 #  MKL_INCLUDE_DIRS - where to find mkl.h, etc.
-#  MKL_LIBRARIES    - List of libraries when using mkl.
 #  MKL_FOUND        - True if mkl found.
-#
 
 find_path(MKL_INCLUDE_DIR mkl_service.h HINTS ${MKLROOT}/include)
 
@@ -27,11 +25,6 @@ else()
 endif()
 
 if(IntelMKL_FOUND)
-  if (ENABLE_MPI)
-    set(MKL_LIBRARIES ${MKL_INTEL} ${MKL_INTEL_THREAD} ${MKL_CORE} ${MKL_SCALAPACK} ${MKL_BLACS_INTELMPI})
-  else()
-    set(MKL_LIBRARIES ${MKL_INTEL} ${MKL_INTEL_THREAD} ${MKL_CORE})
-  endif()
   set(MKL_INCLUDE_DIRS ${MKL_INCLUDE_DIR})
 
   if(NOT TARGET IntelMKL::INTEL)