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10 changes: 2 additions & 8 deletions CMakeLists.txt
Original file line number Diff line number Diff line change
Expand Up @@ -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} ${METIS_LIBRARY} pexsi)
Expand Down Expand Up @@ -397,13 +397,7 @@ if(MKLROOT)
find_package(IntelMKL REQUIRED)
add_definitions(-D__MKL)
include_directories(${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)
Expand Down
7 changes: 0 additions & 7 deletions cmake/FindIntelMKL.cmake
Original file line number Diff line number Diff line change
Expand Up @@ -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)

Expand All @@ -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)
Expand Down