diff --git a/CMakeLists.txt b/CMakeLists.txt
index 9fd317c146c..91b6ba748f2 100644
--- a/CMakeLists.txt
+++ b/CMakeLists.txt
@@ -58,17 +58,18 @@ option(ENABLE_CNPY "Enable cnpy usage" OFF)
 option(ENABLE_CUSOLVERMP "Enable cusolvermp" OFF)
 option(ENABLE_NCCL_PARALLEL_DEVICE "Enable NCCL-backed collectives in parallel_device" OFF)
 
+# CTest defines BUILD_TESTING when it is first included. Include it only after
+# ABACUS has declared its OFF-by-default option above.
+include(CTest)
+
 if(NOT DEFINED NVHPC_ROOT_DIR AND DEFINED ENV{NVHPC_ROOT})
   set(NVHPC_ROOT_DIR
       "$ENV{NVHPC_ROOT}"
       CACHE PATH "Path to NVIDIA HPC SDK root directory.")
 endif()
 
-# Collect external dependency usage requirements. Feature macros are applied
-# explicitly to targets below so tests can opt out through target-level settings.
-add_library(abacus_external_deps INTERFACE)
-add_library(abacus::external_deps ALIAS abacus_external_deps)
-
+# Feature definitions are collected while options and dependencies are resolved
+# below. They are applied to targets in source/CMakeLists.txt.
 set_property(GLOBAL PROPERTY ABACUS_FEATURE_DEFINITIONS "")
 
 function(abacus_normalize_definitions out_var)
@@ -88,81 +89,10 @@ function(abacus_add_feature_definitions)
   set_property(GLOBAL APPEND PROPERTY ABACUS_FEATURE_DEFINITIONS ${_defs})
 endfunction()
 
-define_property(
-  DIRECTORY
-  PROPERTY ABACUS_DISABLED_FEATURE_DEFINITIONS
-  INHERITED
-  BRIEF_DOCS "ABACUS feature definitions disabled for targets in this directory"
-  FULL_DOCS "Feature definitions disabled for targets created in this directory.")
-
-define_property(
-  DIRECTORY
-  PROPERTY ABACUS_LOCAL_FEATURE_DEFINITIONS
-  INHERITED
-  BRIEF_DOCS "Additional ABACUS feature definitions for targets in this directory"
-  FULL_DOCS "Additional feature definitions for targets created in this directory.")
-
-function(abacus_disable_feature_definitions)
-  abacus_normalize_definitions(_defs ${ARGN})
-  set_property(DIRECTORY APPEND PROPERTY ABACUS_DISABLED_FEATURE_DEFINITIONS ${_defs})
-endfunction()
-
-function(abacus_add_local_feature_definitions)
-  abacus_normalize_definitions(_defs ${ARGN})
-  set_property(DIRECTORY APPEND PROPERTY ABACUS_LOCAL_FEATURE_DEFINITIONS ${_defs})
-endfunction()
-
-function(abacus_apply_build_options target)
-  if(NOT TARGET "${target}")
-    return()
-  endif()
-
-  get_target_property(_type "${target}" TYPE)
-  if(_type STREQUAL "INTERFACE_LIBRARY" OR _type STREQUAL "UTILITY")
-    return()
-  endif()
-
-  get_target_property(_imported "${target}" IMPORTED)
-  if(_imported)
-    return()
-  endif()
-
-  get_target_property(_source_dir "${target}" SOURCE_DIR)
-  get_property(_defs GLOBAL PROPERTY ABACUS_FEATURE_DEFINITIONS)
-  get_property(_disabled DIRECTORY "${_source_dir}" PROPERTY ABACUS_DISABLED_FEATURE_DEFINITIONS)
-  get_property(_local DIRECTORY "${_source_dir}" PROPERTY ABACUS_LOCAL_FEATURE_DEFINITIONS)
-
-  if(_disabled)
-    list(REMOVE_ITEM _defs ${_disabled})
-  endif()
-  if(_local)
-    list(APPEND _defs ${_local})
-  endif()
-  if(_defs)
-    list(REMOVE_DUPLICATES _defs)
-    target_compile_definitions("${target}" PRIVATE ${_defs})
-  endif()
-
-  target_link_libraries("${target}" PRIVATE abacus::external_deps)
-endfunction()
-
-function(abacus_apply_build_options_to_dir dir)
-  get_property(_targets DIRECTORY "${dir}" PROPERTY BUILDSYSTEM_TARGETS)
-  foreach(_target IN LISTS _targets)
-    abacus_apply_build_options("${_target}")
-  endforeach()
-
-  get_property(_subdirs DIRECTORY "${dir}" PROPERTY SUBDIRECTORIES)
-  foreach(_subdir IN LISTS _subdirs)
-    abacus_apply_build_options_to_dir("${_subdir}")
-  endforeach()
-endfunction()
-
 # enable json support
 if(ENABLE_RAPIDJSON)
   find_package(RapidJSON CONFIG REQUIRED)
   abacus_add_feature_definitions(__RAPIDJSON)
-  target_link_libraries(abacus_external_deps INTERFACE RapidJSON)
 endif()
 
 # get commit info
@@ -191,7 +121,7 @@ You can install Git first and reinstall abacus.")
       abacus_add_feature_definitions(COMMIT_INFO)
       file(WRITE "${CMAKE_CURRENT_BINARY_DIR}/commit.h"
            "#define COMMIT \"${GIT_COMMIT_HASH} (${GIT_COMMIT_DATE})\"\n")
-      target_include_directories(abacus_external_deps INTERFACE ${CMAKE_CURRENT_BINARY_DIR})
+      set(ABACUS_COMMIT_INFO_INCLUDE_DIR "${CMAKE_CURRENT_BINARY_DIR}")
       message(STATUS "Current commit hash: ${GIT_COMMIT_HASH}")
       message(STATUS "Last commit date: ${GIT_COMMIT_DATE}")
     else()
@@ -278,7 +208,9 @@ if (USE_CUDA_MPI)
   abacus_add_feature_definitions(__CUDA_MPI)
 endif()
 
-list(APPEND CMAKE_MODULE_PATH ${CMAKE_CURRENT_SOURCE_DIR}/cmake)
+list(APPEND CMAKE_MODULE_PATH
+     "${CMAKE_CURRENT_SOURCE_DIR}/cmake"
+     "${PROJECT_SOURCE_DIR}/cmake/modules")
 
 if(ENABLE_COVERAGE)
   find_package(codecov)
@@ -299,24 +231,12 @@ if(ENABLE_COVERAGE)
 endif()
 
 set(ABACUS_SOURCE_DIR ${CMAKE_CURRENT_SOURCE_DIR}/source)
-set(ABACUS_TEST_DIR ${CMAKE_CURRENT_SOURCE_DIR}/tests)
-set(ABACUS_BIN_PATH ${CMAKE_CURRENT_BINARY_DIR}/${ABACUS_BIN_NAME})
-target_include_directories(
-  abacus_external_deps
-  INTERFACE
-    ${ABACUS_SOURCE_DIR}
-    ${ABACUS_SOURCE_DIR}/source_base/module_container)
 
 if(NOT DEFINED CMAKE_CXX_STANDARD)
   set(CMAKE_CXX_STANDARD 11)
 endif()
 set(CMAKE_CXX_STANDARD_REQUIRED ON)
 
-add_executable(${ABACUS_BIN_NAME} source/source_main/main.cpp)
-if(ENABLE_COVERAGE)
-  add_coverage(${ABACUS_BIN_NAME})
-endif()
-
 if(ENABLE_DFTD4)
   # DFTD4 requires enabling C and Fortran to work
   enable_language(C)
@@ -390,11 +310,8 @@ endif()
 if(ENABLE_LCAO)
   find_package(cereal CONFIG REQUIRED)
   abacus_add_feature_definitions(__LCAO)
-  target_link_libraries(abacus_external_deps INTERFACE cereal::cereal)
   if(USE_ELPA)
     find_package(ELPA REQUIRED)
-    include_directories(${ELPA_INCLUDE_DIR})
-    target_link_libraries(${ABACUS_BIN_NAME} PRIVATE ELPA::ELPA)
     abacus_add_feature_definitions(__ELPA)
   endif()
 
@@ -404,8 +321,6 @@ if(ENABLE_LCAO)
 
   if(ENABLE_PEXSI)
     find_package(PEXSI REQUIRED)
-    target_link_libraries(${ABACUS_BIN_NAME} PRIVATE ${PEXSI_LIBRARY} ${SuperLU_DIST_LIBRARY} ${ParMETIS_LIBRARY} ${METIS_LIBRARY} pexsi)
-    target_include_directories(abacus_external_deps INTERFACE ${PEXSI_INCLUDE_DIR} ${ParMETIS_INCLUDE_DIR})
     abacus_add_feature_definitions(__PEXSI)
     set(CMAKE_CXX_STANDARD 14)
   endif()
@@ -420,19 +335,12 @@ endif()
 
 if(ENABLE_MPI)
   find_package(MPI COMPONENTS CXX REQUIRED)
-  target_link_libraries(abacus_external_deps INTERFACE MPI::MPI_CXX)
   abacus_add_feature_definitions(__MPI)
 endif()
 
 
 if (USE_DSP)
   abacus_add_feature_definitions(__DSP)
-  target_link_libraries(${ABACUS_BIN_NAME} PRIVATE ${OMPI_LIBRARY1})
-  target_include_directories(abacus_external_deps INTERFACE
-    ${MTBLAS_FFT_DIR}/libmtblas/include
-    ${MT_HOST_DIR}/include)
-  target_link_libraries(${ABACUS_BIN_NAME} PRIVATE ${MT_HOST_DIR}/hthreads/lib/libhthread_device.a)
-  target_link_libraries(${ABACUS_BIN_NAME} PRIVATE ${MT_HOST_DIR}/hthreads/lib/libhthread_host.a)
 endif()
 
 
@@ -440,21 +348,12 @@ endif()
 if (USE_SW)
   abacus_add_feature_definitions(__SW)
   set(SW ON)
-  target_include_directories(abacus_external_deps INTERFACE
-    ${SW_MATH}/include
-    ${SW_FFT}/include)
-
-  target_link_libraries(${ABACUS_BIN_NAME} PRIVATE ${SW_FFT}/lib/libfftw3.a)
 endif()
 
 find_package(Threads REQUIRED)
-target_link_libraries(${ABACUS_BIN_NAME} PRIVATE Threads::Threads)
 
 if(USE_OPENMP)
   find_package(OpenMP REQUIRED)
-  target_link_libraries(${ABACUS_BIN_NAME} PRIVATE OpenMP::OpenMP_CXX)
-  set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} ${OpenMP_CXX_FLAGS}")
-  add_link_options(${OpenMP_CXX_LIBRARIES})
 endif()
 
 include(CheckLanguage)
@@ -529,24 +428,9 @@ if(USE_CUDA)
     endif()
   endif()
   enable_language(CUDA)
-  # ${ABACUS_BIN_NAME} is added before CUDA is enabled
-  set_property(TARGET ${ABACUS_BIN_NAME}
-               PROPERTY CUDA_ARCHITECTURES ${CMAKE_CUDA_ARCHITECTURES})
-  if (CUDAToolkit_VERSION VERSION_GREATER_EQUAL 12.9)
-    target_link_libraries(${ABACUS_BIN_NAME} PRIVATE cudart)
-  else ()
-    target_link_libraries(${ABACUS_BIN_NAME} PRIVATE cudart nvToolsExt)
-  endif ()
-  target_include_directories(abacus_external_deps INTERFACE ${CMAKE_CUDA_TOOLKIT_INCLUDE_DIRECTORIES})
-  if(CUDAToolkit_VERSION VERSION_GREATER_EQUAL 13.0)
-    if(EXISTS "${CUDAToolkit_ROOT}/include/cccl")
-      target_include_directories(abacus_external_deps INTERFACE "${CUDAToolkit_ROOT}/include/cccl")
-    endif()
-  endif()
   if(USE_CUDA)
     abacus_add_feature_definitions(__CUDA)
     abacus_add_feature_definitions(__UT_USE_CUDA)
-    target_compile_definitions(${ABACUS_BIN_NAME} PRIVATE __USE_NVTX)
     if (CMAKE_BUILD_TYPE STREQUAL "Debug")
       set(CMAKE_CUDA_FLAGS_DEBUG "${CMAKE_CUDA_FLAGS_DEBUG} -g -G" CACHE STRING "CUDA flags for debug build" FORCE)
     endif()
@@ -559,13 +443,13 @@ if(USE_CUDA)
           "ENABLE_NCCL_PARALLEL_DEVICE requires ENABLE_MPI=ON.")
       endif()
       abacus_add_feature_definitions(__NCCL_PARALLEL_DEVICE)
-      include(cmake/SetupNccl.cmake)
-      abacus_setup_nccl(${ABACUS_BIN_NAME})
+      include(cmake/modules/SetupNccl.cmake)
+      abacus_setup_nccl()
     endif()
     if (ENABLE_CUSOLVERMP)
       # Keep cuSOLVERMp discovery/linking logic in a dedicated module.
-      include(cmake/SetupCuSolverMp.cmake)
-      abacus_setup_cusolvermp(${ABACUS_BIN_NAME})
+      include(cmake/modules/SetupCuSolverMp.cmake)
+      abacus_setup_cusolvermp()
     endif()
     if (ENABLE_CUBLASMP)
       # Enforcement 1: cuBLASMp requires cuSOLVERMp to be enabled
@@ -582,8 +466,8 @@ if(USE_CUDA)
           "cuBLASMp 0.8.0+ requires NCCL Symmetric Memory, but cuSOLVERMp is using CAL backend."
           "Please upgrade cuSOLVERMp to >= 0.7.0 to use NCCL for both.")
       endif()
-      include(cmake/SetupCuBlasMp.cmake)
-      abacus_setup_cublasmp(${ABACUS_BIN_NAME})
+      include(cmake/modules/SetupCuBlasMp.cmake)
+      abacus_setup_cublasmp()
     endif()
   endif()
 endif()
@@ -627,9 +511,6 @@ if(USE_ROCM)
     )
   endif()
 
-  target_include_directories(abacus_external_deps INTERFACE ${ROCM_PATH}/include)
-  target_link_libraries(${ABACUS_BIN_NAME} PRIVATE hip::host hip::device hip::hipfft
-                        roc::hipblas roc::hipsolver)
   abacus_add_feature_definitions(__ROCM)
   abacus_add_feature_definitions(__UT_USE_ROCM)
   abacus_add_feature_definitions(__HIP_PLATFORM_HCC__)
@@ -644,8 +525,6 @@ if(ENABLE_ASAN)
   endif()
   add_compile_options(-fsanitize=address -fno-omit-frame-pointer)
   add_link_options(-fsanitize=address)
-  # `add_link_options` only affects executables added after.
-  target_link_libraries(${ABACUS_BIN_NAME} PRIVATE -fsanitize=address)
 endif()
 
 if(DEFINED ENV{MKLROOT} AND NOT DEFINED MKLROOT)
@@ -661,56 +540,27 @@ if(USE_KML)
   endif()
 
   find_package(KML REQUIRED COMPONENTS ${_kml_components})
-  if(ENABLE_MPI)
-    target_link_libraries(abacus_external_deps INTERFACE KML::ScaLAPACK)
-  else()
-    target_link_libraries(abacus_external_deps INTERFACE KML::LAPACK)
-  endif()
-  target_link_libraries(abacus_external_deps INTERFACE KML::FFTW3)
-  if(ENABLE_FLOAT_FFTW)
-    target_link_libraries(abacus_external_deps INTERFACE KML::FFTW3_FLOAT)
-  endif()
   abacus_add_feature_definitions(__KML)
 elseif(MKLROOT)
   set(MKL_INTERFACE lp64)
   set(ENABLE_SCALAPACK ON)
   find_package(MKL REQUIRED)
   abacus_add_feature_definitions(__MKL)
-  target_include_directories(abacus_external_deps INTERFACE ${MKL_INCLUDE}/fftw)
-  target_link_libraries(abacus_external_deps INTERFACE MKL::MKL)
-  if(CMAKE_CXX_COMPILER_ID MATCHES Intel)
-    list(APPEND math_libs ifcore)
-  endif()
 elseif(NOT USE_SW)
   find_package(Lapack REQUIRED)
-  target_link_libraries(abacus_external_deps INTERFACE LAPACK::LAPACK BLAS::BLAS)
   # ScaLAPACK is a distributed-memory library and is only needed for the
   # MPI build. A serial build (e.g. the native Windows serial version)
   # must not require it.
   if(ENABLE_MPI)
     find_package(ScaLAPACK REQUIRED)
-    target_link_libraries(abacus_external_deps INTERFACE ScaLAPACK::ScaLAPACK)
   endif()
-  if(CMAKE_CXX_COMPILER_ID MATCHES GNU)
-    list(APPEND math_libs gfortran)
-  elseif(CMAKE_CXX_COMPILER_ID MATCHES Intel)
-    list(APPEND math_libs ifcore)
-  elseif(CMAKE_CXX_COMPILER_ID MATCHES Clang)
-    list(APPEND math_libs gfortran)
-  else()
-    message(WARNING "Cannot find the correct library for Fortran.")
+  if(NOT CMAKE_CXX_COMPILER_ID MATCHES "GNU|Intel|Clang")
+    message(WARNING "Cannot determine the required Fortran runtime.")
   endif()
 endif()
 
 if(NOT USE_KML AND NOT MKLROOT AND NOT USE_SW)
   find_package(FFTW3 REQUIRED)
-  target_link_libraries(abacus_external_deps INTERFACE FFTW3::FFTW3)
-  if(USE_OPENMP)
-    target_link_libraries(abacus_external_deps INTERFACE FFTW3::FFTW3_OMP)
-  endif()
-  if(ENABLE_FLOAT_FFTW)
-    target_link_libraries(abacus_external_deps INTERFACE FFTW3::FFTW3_FLOAT)
-  endif()
 endif()
 
 if(ENABLE_FLOAT_FFTW)
@@ -718,9 +568,6 @@ if(ENABLE_FLOAT_FFTW)
 endif()
 
 if(ENABLE_MLALGO)
-  target_link_libraries(${ABACUS_BIN_NAME} PRIVATE deepks) # deepks
-  target_link_libraries(${ABACUS_BIN_NAME} PRIVATE hamilt_mlkedf) # mlkedf
-
   find_path(libnpy_SOURCE_DIR npy.hpp HINTS ${libnpy_INCLUDE_DIR})
   if(NOT libnpy_SOURCE_DIR)
     include(FetchContent)
@@ -731,9 +578,7 @@ if(ENABLE_MLALGO)
       GIT_PROGRESS TRUE)
     FetchContent_MakeAvailable(libnpy)
   else()
-    target_include_directories(abacus_external_deps INTERFACE ${libnpy_INCLUDE_DIR})
   endif()
-  target_include_directories(abacus_external_deps INTERFACE ${libnpy_SOURCE_DIR}/include)
 
   abacus_add_feature_definitions(__MLALGO)
 endif()
@@ -748,9 +593,7 @@ if(ENABLE_MLALGO OR DEFINED Torch_DIR)
   elseif(NOT Torch_VERSION VERSION_LESS "1.5.0")
     set_if_higher(CMAKE_CXX_STANDARD 14)
   endif()
-  target_include_directories(abacus_external_deps INTERFACE ${TORCH_INCLUDE_DIRS})
-  target_link_libraries(abacus_external_deps INTERFACE ${TORCH_LIBRARIES})
-  add_compile_options(${TORCH_CXX_FLAGS})
+  set(ABACUS_TORCH_CXX_FLAGS "${TORCH_CXX_FLAGS}")
 endif()
 
 if (ENABLE_CNPY)
@@ -767,13 +610,10 @@ if (ENABLE_CNPY)
     )
     FetchContent_MakeAvailable(cnpy)
   else()
-    target_include_directories(abacus_external_deps INTERFACE ${cnpy_INCLUDE_DIR})
   endif()
-  target_include_directories(abacus_external_deps INTERFACE ${cnpy_SOURCE_DIR})
 
   # find ZLIB and link
   find_package(ZLIB REQUIRED)
-  target_link_libraries(${ABACUS_BIN_NAME} PRIVATE cnpy ZLIB::ZLIB)
   abacus_add_feature_definitions(__USECNPY)
 endif()
 
@@ -809,8 +649,6 @@ if(ENABLE_LIBRI)
   else()
     find_package(LibRI REQUIRED)
   endif()
-  target_include_directories(abacus_external_deps INTERFACE ${LIBRI_DIR}/include)
-  target_link_libraries(${ABACUS_BIN_NAME} PRIVATE ri module_exx_symmetry)
   abacus_add_feature_definitions(__EXX EXX_DM=3 EXX_H_COMM=2 TEST_EXX_LCAO=0
                                  TEST_EXX_RADIAL=1)
 endif()
@@ -823,7 +661,6 @@ if(ENABLE_LIBCOMM)
   else()
     find_package(LibComm REQUIRED)
   endif()
-  target_include_directories(abacus_external_deps INTERFACE ${LIBCOMM_DIR}/include)
 endif()
 
 
@@ -832,7 +669,6 @@ if(ENABLE_LIBXC)
   if(Libxc_VERSION VERSION_LESS "5.1.7")
     message(FATAL_ERROR "Libxc >= 5.1.7 is required")
   endif()
-  target_link_libraries(abacus_external_deps INTERFACE Libxc::xc)
   abacus_add_feature_definitions(USE_LIBXC)
 endif()
 
@@ -840,12 +676,8 @@ if(DEFINED DeePMD_DIR)
   abacus_add_feature_definitions(__DPMD HIGH_PREC)
   add_compile_options(-Wl,--no-as-needed)
   find_package(DeePMD REQUIRED)
-  target_include_directories(abacus_external_deps INTERFACE ${DeePMD_DIR}/include)
   if(DeePMDC_FOUND)
-    target_link_libraries(${ABACUS_BIN_NAME} PRIVATE DeePMD::deepmd_c)
     abacus_add_feature_definitions(__DPMDC)
-  else()
-    target_link_libraries(${ABACUS_BIN_NAME} PRIVATE DeePMD::deepmd_cc)
   endif()
 endif()
 
@@ -854,16 +686,11 @@ if(DEFINED NEP_DIR)
 
   if(NEP_FOUND)
     abacus_add_feature_definitions(__NEP)
-    target_link_libraries(${ABACUS_BIN_NAME} PRIVATE NEP::nep)
   endif()
 endif()
 
 if(DEFINED TensorFlow_DIR)
   find_package(TensorFlow REQUIRED)
-  target_include_directories(abacus_external_deps INTERFACE ${TensorFlow_DIR}/include)
-  if(TensorFlow_FOUND)
-    target_link_libraries(${ABACUS_BIN_NAME} PRIVATE TensorFlow::tensorflow_cc)
-  endif()
 endif()
 
 abacus_add_feature_definitions(__FFTW3 __SELINV METIS)
@@ -874,98 +701,6 @@ if(INFO)
   # modifications on blas_connector and lapack_connector
 endif()
 
-include(cmake/Testing.cmake)
-
+# Target construction, final link ordering, installation, and test targets are
+# intentionally centralized in source/CMakeLists.txt.
 add_subdirectory(source)
-abacus_apply_build_options_to_dir("${CMAKE_CURRENT_SOURCE_DIR}/source")
-abacus_apply_build_options(${ABACUS_BIN_NAME})
-
-include(cmake/BuildInfo.cmake)
-setup_build_info()
-
-target_link_libraries(
-  ${ABACUS_BIN_NAME}
-  PRIVATE
-  base
-  parameter
-  cell
-  symmetry
-  md
-  planewave
-  surchem
-  neighbor
-  neighbor_search
-  io_input
-  io_basic
-  io_advanced
-  relax
-  driver
-  xc_
-  hsolver
-  elecstate
-  hamilt_general
-  module_pwdft
-  module_ofdft
-  module_stodft
-  module_dfpt
-  psi
-  psi_initializer
-  psi_overall_init
-  esolver
-  vdw
-  device
-  container
-  dftu
-  deltaspin)
-if(ENABLE_LCAO)
-  target_link_libraries(
-    ${ABACUS_BIN_NAME}
-    PRIVATE
-    hamilt_lcao
-    tddft
-    orb
-    gint
-    hcontainer
-    numerical_atomic_orbitals
-    lr
-    rdmft)
-  if(USE_ELPA)
-    target_link_libraries(${ABACUS_BIN_NAME} PRIVATE genelpa)
-  endif()
-  if(USE_CUDA)
-    target_link_libraries(${ABACUS_BIN_NAME} PRIVATE diag_cusolver)
-  endif()
-endif()
-if(ENABLE_RAPIDJSON)
-  target_link_libraries(${ABACUS_BIN_NAME} PRIVATE json_output)
-endif()
-
-if (USE_SW)
-  target_link_libraries(${ABACUS_BIN_NAME} PRIVATE ${SW_MATH}/libswfft.a)
-  target_link_libraries(${ABACUS_BIN_NAME} PRIVATE ${SW_MATH}/libswscalapack.a)
-  target_link_libraries(${ABACUS_BIN_NAME} PRIVATE ${SW_MATH}/libswlapack.a)
-  target_link_libraries(${ABACUS_BIN_NAME} PRIVATE ${SW_MATH}/libswblas.a)
-  list(APPEND math_libs gfortran)
-endif()
-
-# libm exists on Linux and MinGW-w64 but not in the MSVC CRT.
-if(NOT MSVC)
-  list(APPEND math_libs m)
-endif()
-target_link_libraries(${ABACUS_BIN_NAME} PRIVATE ${math_libs})
-
-install(PROGRAMS ${ABACUS_BIN_PATH}
-        TYPE BIN
-        # DESTINATION ${CMAKE_INSTALL_BINDIR}
-)
-
-# Create a symbolic link 'abacus' pointing to the actual executable.
-# Skipped on Windows: symlink creation needs elevated/developer-mode
-# privileges there and the executable carries an .exe suffix anyway.
-if(NOT WIN32)
-  install(CODE "execute_process(COMMAND ${CMAKE_COMMAND} -E create_symlink ${ABACUS_BIN_NAME} ${CMAKE_INSTALL_PREFIX}/bin/abacus WORKING_DIRECTORY ${CMAKE_INSTALL_PREFIX}/bin)")
-endif()
-
-if(ENABLE_COVERAGE)
-  coverage_evaluate()
-endif()
diff --git a/cmake/BuildInfo.cmake b/cmake/BuildInfo.cmake
index 94a267e9c6a..80ce7df2e45 100644
--- a/cmake/BuildInfo.cmake
+++ b/cmake/BuildInfo.cmake
@@ -7,7 +7,7 @@
 function(setup_build_info)
     message(STATUS "Setting up build information...")
 
-    include(cmake/CollectBuildInfoVars.cmake)
+    include(${PROJECT_SOURCE_DIR}/cmake/CollectBuildInfoVars.cmake)
 
 set(BUILD_INFO_TEMPLATE "${CMAKE_SOURCE_DIR}/source/source_io/build_info.h.in")
 set(BUILD_INFO_OUTPUT   "${CMAKE_BINARY_DIR}/source/source_io/build_info.h")
diff --git a/cmake/Testing.cmake b/cmake/Testing.cmake
index 72d77084ade..fa120c1fa69 100644
--- a/cmake/Testing.cmake
+++ b/cmake/Testing.cmake
@@ -1,5 +1,5 @@
 # =============================================================================
-# Setup Testing Environment (GTest, CTest, AddTest function)
+# Setup unit-test dependencies and the AddTest helper
 # ==============================================================================
 
 # include_guard(GLOBAL)
@@ -12,8 +12,9 @@ macro(set_if_higher VARIABLE VALUE)
 endmacro()
 
 # Add performance test in abacus
-if(ENABLE_GOOGLEBENCH)
-  set(BUILD_TESTING ON)
+# Benchmarks are test targets; do not make them implicitly enable the full
+# unit-test tree for ordinary builds.
+if(BUILD_TESTING AND ENABLE_GOOGLEBENCH)
   find_package(benchmark HINTS ${BENCHMARK_DIR})
   if(NOT ${benchmark_FOUND})
     set(BENCHMARK_USE_BUNDLED_GTEST OFF)
@@ -38,17 +39,19 @@ endif()
       add_coverage(${UT_TARGET})
     endif()
 
-    # dependencies & link library
-    target_link_libraries(${UT_TARGET} PRIVATE ${UT_LIBS} Threads::Threads
-                          GTest::gtest_main GTest::gmock_main)
-    if(ENABLE_GOOGLEBENCH)
+    # Dependencies & link library
+    # Share the numerical/MPI/OpenMP runtime closure but not
+    # the optional feature closure of the final binary
+    target_link_libraries(${UT_TARGET} PRIVATE
+      ${UT_LIBS}
+      GTest::gtest_main
+      GTest::gmock_main
+      abacus::linalg_libs)
+    if(BUILD_TESTING AND ENABLE_GOOGLEBENCH)
       target_link_libraries(
         ${UT_TARGET} PRIVATE benchmark::benchmark)
     endif()
 
-    if(USE_OPENMP)
-      target_link_libraries(${UT_TARGET} PRIVATE OpenMP::OpenMP_CXX)
-    endif()
 
     # Link to build info if needed
     if("${UT_SOURCES}" MATCHES "parse_args.cpp")
@@ -64,8 +67,6 @@ endif()
 
 if(BUILD_TESTING)
   set_if_higher(CMAKE_CXX_STANDARD 14) # Required in orbital
-  include(CTest)
-  enable_testing()
   find_package(GTest HINTS /usr/local/lib/ ${GTEST_DIR})
   if(NOT ${GTest_FOUND})
     include(FetchContent)
@@ -77,7 +78,6 @@ if(BUILD_TESTING)
       GIT_PROGRESS TRUE)
     FetchContent_MakeAvailable(googletest)
   endif()
-  # TODO: Try the GoogleTest module.
-  # https://cmake.org/cmake/help/latest/module/GoogleTest.html
-  add_subdirectory(tests) # Contains integration tests
+  # Integration tests are registered from source/CMakeLists.txt after the
+  # final executable has been created.
 endif()
diff --git a/cmake/FindBlas.cmake b/cmake/modules/FindBlas.cmake
similarity index 100%
rename from cmake/FindBlas.cmake
rename to cmake/modules/FindBlas.cmake
diff --git a/cmake/FindDeePMD.cmake b/cmake/modules/FindDeePMD.cmake
similarity index 100%
rename from cmake/FindDeePMD.cmake
rename to cmake/modules/FindDeePMD.cmake
diff --git a/cmake/FindELPA.cmake b/cmake/modules/FindELPA.cmake
similarity index 100%
rename from cmake/FindELPA.cmake
rename to cmake/modules/FindELPA.cmake
diff --git a/cmake/FindFFTW3.cmake b/cmake/modules/FindFFTW3.cmake
similarity index 100%
rename from cmake/FindFFTW3.cmake
rename to cmake/modules/FindFFTW3.cmake
diff --git a/cmake/FindKML.cmake b/cmake/modules/FindKML.cmake
similarity index 100%
rename from cmake/FindKML.cmake
rename to cmake/modules/FindKML.cmake
diff --git a/cmake/FindLapack.cmake b/cmake/modules/FindLapack.cmake
similarity index 100%
rename from cmake/FindLapack.cmake
rename to cmake/modules/FindLapack.cmake
diff --git a/cmake/FindLibComm.cmake b/cmake/modules/FindLibComm.cmake
similarity index 100%
rename from cmake/FindLibComm.cmake
rename to cmake/modules/FindLibComm.cmake
diff --git a/cmake/FindLibRI.cmake b/cmake/modules/FindLibRI.cmake
similarity index 100%
rename from cmake/FindLibRI.cmake
rename to cmake/modules/FindLibRI.cmake
diff --git a/cmake/FindMKL.cmake b/cmake/modules/FindMKL.cmake
similarity index 100%
rename from cmake/FindMKL.cmake
rename to cmake/modules/FindMKL.cmake
diff --git a/cmake/FindNEP.cmake b/cmake/modules/FindNEP.cmake
similarity index 100%
rename from cmake/FindNEP.cmake
rename to cmake/modules/FindNEP.cmake
diff --git a/cmake/FindPEXSI.cmake b/cmake/modules/FindPEXSI.cmake
similarity index 100%
rename from cmake/FindPEXSI.cmake
rename to cmake/modules/FindPEXSI.cmake
diff --git a/cmake/FindScaLAPACK.cmake b/cmake/modules/FindScaLAPACK.cmake
similarity index 100%
rename from cmake/FindScaLAPACK.cmake
rename to cmake/modules/FindScaLAPACK.cmake
diff --git a/cmake/FindTensorFlow.cmake b/cmake/modules/FindTensorFlow.cmake
similarity index 100%
rename from cmake/FindTensorFlow.cmake
rename to cmake/modules/FindTensorFlow.cmake
diff --git a/cmake/SetupCuBlasMp.cmake b/cmake/modules/SetupCuBlasMp.cmake
similarity index 94%
rename from cmake/SetupCuBlasMp.cmake
rename to cmake/modules/SetupCuBlasMp.cmake
index 2debec3c6bc..884bceffb00 100644
--- a/cmake/SetupCuBlasMp.cmake
+++ b/cmake/modules/SetupCuBlasMp.cmake
@@ -4,7 +4,7 @@
 
 include_guard(GLOBAL)
 
-function(abacus_setup_cublasmp target_name)
+function(abacus_setup_cublasmp)
   abacus_add_feature_definitions(__CUBLASMP)
 
   # 1. Search for cuBLASMp library and header files
@@ -72,7 +72,4 @@ function(abacus_setup_cublasmp target_name)
         INTERFACE_INCLUDE_DIRECTORIES "${CUBLASMP_INCLUDE_DIR}")
   endif()
 
-  # 5. Propagate library usage requirements to all ABACUS targets.
-  target_link_libraries(abacus_external_deps INTERFACE cublasMp::cublasMp)
-
 endfunction()
diff --git a/cmake/SetupCuSolverMp.cmake b/cmake/modules/SetupCuSolverMp.cmake
similarity index 94%
rename from cmake/SetupCuSolverMp.cmake
rename to cmake/modules/SetupCuSolverMp.cmake
index 132fb9c279b..7ad1af4789a 100644
--- a/cmake/SetupCuSolverMp.cmake
+++ b/cmake/modules/SetupCuSolverMp.cmake
@@ -4,7 +4,7 @@
 
 include_guard(GLOBAL)
 
-function(abacus_setup_cusolvermp target_name)
+function(abacus_setup_cusolvermp)
   abacus_add_feature_definitions(__CUSOLVERMP)
 
   # Find cuSOLVERMp first, then decide communicator backend.
@@ -126,10 +126,4 @@ function(abacus_setup_cusolvermp target_name)
         INTERFACE_INCLUDE_DIRECTORIES "${CUSOLVERMP_INCLUDE_DIR}")
   endif()
 
-  # === Link libraries and propagate include directories ===
-  if(_use_cal)
-    target_link_libraries(abacus_external_deps INTERFACE CAL::CAL cusolverMp::cusolverMp)
-  else()
-    target_link_libraries(abacus_external_deps INTERFACE NCCL::NCCL cusolverMp::cusolverMp)
-  endif()
 endfunction()
diff --git a/cmake/SetupNccl.cmake b/cmake/modules/SetupNccl.cmake
similarity index 92%
rename from cmake/SetupNccl.cmake
rename to cmake/modules/SetupNccl.cmake
index 6e44e358951..8eb0327845a 100644
--- a/cmake/SetupNccl.cmake
+++ b/cmake/modules/SetupNccl.cmake
@@ -2,7 +2,7 @@ include_guard(GLOBAL)
 
 include(CheckIncludeFileCXX)
 
-function(abacus_setup_nccl target_name)
+function(abacus_setup_nccl)
   find_library(NCCL_LIBRARY NAMES nccl
       HINTS ${NCCL_PATH} ${NVHPC_ROOT_DIR}
       PATH_SUFFIXES lib lib64 comm_libs/nccl/lib)
@@ -39,5 +39,4 @@ function(abacus_setup_nccl target_name)
     endif()
   endif()
 
-  target_link_libraries(abacus_external_deps INTERFACE NCCL::NCCL)
 endfunction()
diff --git a/python/pyabacus/CMakeLists.txt b/python/pyabacus/CMakeLists.txt
index 621087125f5..222a294dd67 100644
--- a/python/pyabacus/CMakeLists.txt
+++ b/python/pyabacus/CMakeLists.txt
@@ -17,7 +17,9 @@ set(NAO_PATH "${ABACUS_SOURCE_DIR}/source_basis/module_nao")
 set(HSOLVER_PATH "${ABACUS_SOURCE_DIR}/source_hsolver")
 set(PSI_PATH "${ABACUS_SOURCE_DIR}/source_psi")
 set(ENABLE_LCAO ON)
-list(APPEND CMAKE_MODULE_PATH "${PROJECT_SOURCE_DIR}/../../cmake")
+list(APPEND CMAKE_MODULE_PATH
+     "${PROJECT_SOURCE_DIR}/../../cmake"
+     "${PROJECT_SOURCE_DIR}/../../cmake/modules")
 
 # add math_libs
 if(DEFINED ENV{MKLROOT} AND NOT DEFINED MKLROOT)
diff --git a/python/pyabacus/CONTRIBUTING.md b/python/pyabacus/CONTRIBUTING.md
index acac6d98275..9f943ceebab 100644
--- a/python/pyabacus/CONTRIBUTING.md
+++ b/python/pyabacus/CONTRIBUTING.md
@@ -77,7 +77,9 @@ set(NAO_PATH "${ABACUS_SOURCE_DIR}/source_basis/module_nao")
 set(HSOLVER_PATH "${ABACUS_SOURCE_DIR}/source_hsolver")
 set(PSI_PATH "${ABACUS_SOURCE_DIR}/source_psi")
 set(ENABLE_LCAO ON)
-list(APPEND CMAKE_MODULE_PATH "${PROJECT_SOURCE_DIR}/../../cmake")
+list(APPEND CMAKE_MODULE_PATH
+     "${PROJECT_SOURCE_DIR}/../../cmake"
+     "${PROJECT_SOURCE_DIR}/../../cmake/modules")
 ```
 - This section sets various source paths and configuration options. It defines the paths to different modules and appends the custom CMake module path.
 
diff --git a/source/CMakeLists.txt b/source/CMakeLists.txt
index a25773b0c92..0337707b61a 100644
--- a/source/CMakeLists.txt
+++ b/source/CMakeLists.txt
@@ -1,3 +1,457 @@
+# ==============================================================================
+# External dependency interfaces
+# ==============================================================================
+#
+# This file is the only place where ABACUS target linkage is assembled. The
+# top-level CMakeLists.txt resolves options and packages but deliberately does
+# not construct or link ABACUS targets.
+#
+# Link order is part of the build contract. Static linkers resolve archives
+# from left to right, so every consumer must precede the provider of its
+# unresolved symbols. Keep the final link closure ordered as follows:
+#
+#   1. ABACUS internal targets, from high-level consumers to lower-level
+#      providers;
+#   2. optional external feature libraries used by those internal targets;
+#   3. numerical backends and their MPI, OpenMP, compiler-runtime, and system
+#      dependencies.
+#
+# Do not sort or globally deduplicate this closure. A package target must carry
+# its own transitive requirements in INTERFACE_LINK_LIBRARIES. Cyclic static
+# archives must be handled locally by the corresponding package target or
+# adapter rather than by wrapping the entire ABACUS link line in a linker group.
+
+# This target intentionally carries compile usage requirements only. It must
+# not link an external library: internal object libraries and unit tests consume
+# it for headers, flags, and definitions, while the final executable owns the
+# complete link closure below.
+add_library(abacus_compile_requirements INTERFACE)
+add_library(abacus::compile_requirements ALIAS abacus_compile_requirements)
+
+target_include_directories(abacus_compile_requirements INTERFACE
+  ${ABACUS_SOURCE_DIR}
+  ${ABACUS_SOURCE_DIR}/source_base/module_container)
+
+if(ABACUS_COMMIT_INFO_INCLUDE_DIR)
+  target_include_directories(abacus_compile_requirements INTERFACE
+    ${ABACUS_COMMIT_INFO_INCLUDE_DIR})
+endif()
+
+function(abacus_add_target_compile_requirements target)
+  if(NOT TARGET "${target}")
+    return()
+  endif()
+
+  get_target_property(_include_dirs "${target}" INTERFACE_INCLUDE_DIRECTORIES)
+  if(_include_dirs)
+    target_include_directories(abacus_compile_requirements INTERFACE
+      ${_include_dirs})
+  endif()
+
+  get_target_property(_system_include_dirs "${target}" INTERFACE_SYSTEM_INCLUDE_DIRECTORIES)
+  if(_system_include_dirs)
+    target_include_directories(abacus_compile_requirements SYSTEM INTERFACE
+      ${_system_include_dirs})
+  endif()
+
+  get_target_property(_compile_definitions "${target}" INTERFACE_COMPILE_DEFINITIONS)
+  if(_compile_definitions)
+    target_compile_definitions(abacus_compile_requirements INTERFACE
+      ${_compile_definitions})
+  endif()
+
+  get_target_property(_compile_options "${target}" INTERFACE_COMPILE_OPTIONS)
+  if(_compile_options)
+    target_compile_options(abacus_compile_requirements INTERFACE
+      ${_compile_options})
+  endif()
+
+  get_target_property(_compile_features "${target}" INTERFACE_COMPILE_FEATURES)
+  if(_compile_features)
+    target_compile_features(abacus_compile_requirements INTERFACE
+      ${_compile_features})
+  endif()
+endfunction()
+
+add_library(abacus_linalg_libs INTERFACE)
+add_library(abacus::linalg_libs ALIAS abacus_linalg_libs)
+
+add_library(abacus_feature_libs INTERFACE)
+add_library(abacus::feature_libs ALIAS abacus_feature_libs)
+
+add_library(abacus_link_libs INTERFACE)
+add_library(abacus::link_libs ALIAS abacus_link_libs)
+
+target_link_libraries(abacus_link_libs INTERFACE
+  abacus::feature_libs
+  abacus::linalg_libs)
+
+# ------------------------------------------------------------------------------
+# Ordered numerical backends and runtime closure
+# ------------------------------------------------------------------------------
+
+set(_abacus_linalg_libs)
+set(_abacus_linalg_include_dirs)
+
+if(USE_KML)
+  if(ENABLE_MPI)
+    list(APPEND _abacus_linalg_libs KML::ScaLAPACK)
+  else()
+    list(APPEND _abacus_linalg_libs KML::LAPACK)
+  endif()
+  list(APPEND _abacus_linalg_libs KML::FFTW3)
+  list(APPEND _abacus_linalg_include_dirs ${KML_INCLUDE_DIRS})
+  if(ENABLE_FLOAT_FFTW)
+    list(APPEND _abacus_linalg_libs KML::FFTW3_FLOAT)
+  endif()
+elseif(MKLROOT)
+  list(APPEND _abacus_linalg_libs MKL::MKL)
+  list(APPEND _abacus_linalg_include_dirs ${MKL_INCLUDE} ${MKL_INCLUDE}/fftw)
+  if(CMAKE_CXX_COMPILER_ID MATCHES Intel)
+    list(APPEND _abacus_linalg_libs ifcore)
+  endif()
+elseif(USE_SW)
+  list(APPEND _abacus_linalg_include_dirs
+    ${SW_MATH}/include
+    ${SW_FFT}/include)
+  list(APPEND _abacus_linalg_libs
+    ${SW_FFT}/lib/libfftw3.a
+    ${SW_MATH}/libswfft.a
+    ${SW_MATH}/libswscalapack.a
+    ${SW_MATH}/libswlapack.a
+    ${SW_MATH}/libswblas.a
+    gfortran)
+else()
+  if(ENABLE_MPI)
+    list(APPEND _abacus_linalg_libs ScaLAPACK::ScaLAPACK)
+  endif()
+  if(USE_OPENMP)
+    list(APPEND _abacus_linalg_libs FFTW3::FFTW3_OMP)
+  endif()
+  list(APPEND _abacus_linalg_libs
+    FFTW3::FFTW3
+    LAPACK::LAPACK
+    BLAS::BLAS)
+  list(APPEND _abacus_linalg_include_dirs ${FFTW3_INCLUDE_DIRS})
+  if(ENABLE_FLOAT_FFTW)
+    list(APPEND _abacus_linalg_libs FFTW3::FFTW3_FLOAT)
+  endif()
+
+  if(CMAKE_CXX_COMPILER_ID MATCHES "GNU|Clang")
+    list(APPEND _abacus_linalg_libs gfortran)
+  elseif(CMAKE_CXX_COMPILER_ID MATCHES Intel)
+    list(APPEND _abacus_linalg_libs ifcore)
+  endif()
+endif()
+
+if(ENABLE_MPI)
+  list(APPEND _abacus_linalg_libs MPI::MPI_CXX)
+endif()
+if(USE_OPENMP)
+  list(APPEND _abacus_linalg_libs OpenMP::OpenMP_CXX)
+endif()
+list(APPEND _abacus_linalg_libs Threads::Threads)
+
+# libm exists on Linux and MinGW-w64 but not in the MSVC CRT.
+if(NOT MSVC)
+  list(APPEND _abacus_linalg_libs m)
+endif()
+
+target_link_libraries(abacus_linalg_libs INTERFACE ${_abacus_linalg_libs})
+target_include_directories(abacus_linalg_libs INTERFACE ${_abacus_linalg_include_dirs})
+
+target_include_directories(abacus_compile_requirements INTERFACE
+  ${_abacus_linalg_include_dirs})
+
+foreach(_abacus_linalg_target IN ITEMS
+    Threads::Threads
+    MPI::MPI_CXX
+    OpenMP::OpenMP_CXX
+    FFTW3::FFTW3
+    FFTW3::FFTW3_OMP
+    FFTW3::FFTW3_FLOAT
+    KML::LAPACK
+    KML::ScaLAPACK
+    KML::FFTW3
+    KML::FFTW3_FLOAT)
+  abacus_add_target_compile_requirements(${_abacus_linalg_target})
+endforeach()
+
+# ------------------------------------------------------------------------------
+# Optional external feature libraries
+# ------------------------------------------------------------------------------
+
+set(_abacus_feature_libs)
+set(_abacus_feature_include_dirs)
+set(_abacus_feature_compile_options)
+
+if(ENABLE_RAPIDJSON)
+  list(APPEND _abacus_feature_libs RapidJSON)
+endif()
+
+if(ENABLE_LCAO)
+  list(APPEND _abacus_feature_libs cereal::cereal)
+
+  if(USE_ELPA)
+    list(APPEND _abacus_feature_libs ELPA::ELPA)
+    list(APPEND _abacus_feature_include_dirs ${ELPA_INCLUDE_DIR})
+  endif()
+
+  if(ENABLE_PEXSI)
+    # Temporary adapter for the legacy FindPEXSI.cmake result. Replace this with
+    # PEXSI::PEXSI when config-package discovery is adopted.
+    list(APPEND _abacus_feature_libs
+      ${PEXSI_LIBRARY}
+      ${SuperLU_DIST_LIBRARY}
+      ${ParMETIS_LIBRARY}
+      ${METIS_LIBRARY})
+    list(APPEND _abacus_feature_include_dirs
+      ${PEXSI_INCLUDE_DIR}
+      ${ParMETIS_INCLUDE_DIR})
+  endif()
+endif()
+
+if(ENABLE_MLALGO)
+  if(libnpy_INCLUDE_DIR)
+    list(APPEND _abacus_feature_include_dirs ${libnpy_INCLUDE_DIR})
+  endif()
+  if(libnpy_SOURCE_DIR)
+    list(APPEND _abacus_feature_include_dirs ${libnpy_SOURCE_DIR}/include)
+  endif()
+endif()
+
+if(ENABLE_MLALGO OR DEFINED Torch_DIR)
+  list(APPEND _abacus_feature_include_dirs ${TORCH_INCLUDE_DIRS})
+  list(APPEND _abacus_feature_compile_options ${ABACUS_TORCH_CXX_FLAGS})
+endif()
+
+if(ENABLE_CNPY)
+  list(APPEND _abacus_feature_libs cnpy ZLIB::ZLIB)
+  if(cnpy_INCLUDE_DIR)
+    list(APPEND _abacus_feature_include_dirs ${cnpy_INCLUDE_DIR})
+  endif()
+  if(cnpy_SOURCE_DIR)
+    list(APPEND _abacus_feature_include_dirs ${cnpy_SOURCE_DIR})
+  endif()
+endif()
+
+if(ENABLE_LIBRI)
+  list(APPEND _abacus_feature_include_dirs ${LIBRI_DIR}/include)
+endif()
+
+if(ENABLE_LIBCOMM)
+  list(APPEND _abacus_feature_include_dirs ${LIBCOMM_DIR}/include)
+endif()
+
+if(ENABLE_LIBXC)
+  list(APPEND _abacus_feature_libs Libxc::xc)
+endif()
+
+if(DEFINED DeePMD_DIR)
+  if(DeePMDC_FOUND)
+    list(APPEND _abacus_feature_libs DeePMD::deepmd_c)
+  else()
+    list(APPEND _abacus_feature_libs DeePMD::deepmd_cc)
+  endif()
+  list(APPEND _abacus_feature_include_dirs ${DeePMD_DIR}/include)
+endif()
+
+if(DEFINED NEP_DIR AND NEP_FOUND)
+  list(APPEND _abacus_feature_libs NEP::nep)
+endif()
+
+if(DEFINED TensorFlow_DIR AND TensorFlow_FOUND)
+  list(APPEND _abacus_feature_libs TensorFlow::tensorflow_cc)
+  list(APPEND _abacus_feature_include_dirs ${TensorFlow_DIR}/include)
+endif()
+
+if(USE_DSP)
+  list(APPEND _abacus_feature_libs
+    ${OMPI_LIBRARY1}
+    ${MT_HOST_DIR}/hthreads/lib/libhthread_device.a
+    ${MT_HOST_DIR}/hthreads/lib/libhthread_host.a)
+  list(APPEND _abacus_feature_include_dirs
+    ${MTBLAS_FFT_DIR}/libmtblas/include
+    ${MT_HOST_DIR}/include)
+endif()
+
+if(USE_CUDA)
+  if(CUDAToolkit_VERSION VERSION_GREATER_EQUAL 12.9)
+    list(APPEND _abacus_feature_libs cudart)
+  else()
+    list(APPEND _abacus_feature_libs cudart nvToolsExt)
+  endif()
+  list(APPEND _abacus_feature_include_dirs ${CMAKE_CUDA_TOOLKIT_INCLUDE_DIRECTORIES})
+  if(CUDAToolkit_VERSION VERSION_GREATER_EQUAL 13.0
+     AND EXISTS "${CUDAToolkit_ROOT}/include/cccl")
+    list(APPEND _abacus_feature_include_dirs "${CUDAToolkit_ROOT}/include/cccl")
+  endif()
+
+  if(ENABLE_NCCL_PARALLEL_DEVICE)
+    list(APPEND _abacus_feature_libs NCCL::NCCL)
+  endif()
+  if(ENABLE_CUSOLVERMP)
+    if(_use_cal)
+      list(APPEND _abacus_feature_libs CAL::CAL cusolverMp::cusolverMp)
+    else()
+      list(APPEND _abacus_feature_libs NCCL::NCCL cusolverMp::cusolverMp)
+    endif()
+  endif()
+  if(ENABLE_CUBLASMP)
+    list(APPEND _abacus_feature_libs cublasMp::cublasMp)
+  endif()
+endif()
+
+if(USE_ROCM)
+  list(APPEND _abacus_feature_libs
+    hip::host
+    hip::device
+    hip::hipfft
+    roc::hipblas
+    roc::hipsolver)
+  list(APPEND _abacus_feature_include_dirs ${ROCM_PATH}/include)
+endif()
+
+if(ENABLE_ASAN)
+  list(APPEND _abacus_feature_libs -fsanitize=address)
+endif()
+
+target_link_libraries(abacus_feature_libs INTERFACE ${_abacus_feature_libs})
+
+target_include_directories(abacus_compile_requirements INTERFACE
+  ${_abacus_feature_include_dirs})
+target_compile_options(abacus_compile_requirements INTERFACE
+  ${_abacus_feature_compile_options})
+
+foreach(_abacus_feature_target IN ITEMS
+    RapidJSON
+    cereal::cereal
+    ELPA::ELPA
+    Libxc::xc
+    dftd4::dftd4
+    DeePMD::deepmd_c
+    DeePMD::deepmd_cc
+    NEP::nep
+    TensorFlow::tensorflow_cc
+    ZLIB::ZLIB
+    NCCL::NCCL
+    CAL::CAL
+    cusolverMp::cusolverMp
+    cublasMp::cublasMp
+    hip::host
+    hip::device
+    hip::hipfft
+    roc::hipblas
+    roc::hipsolver)
+  abacus_add_target_compile_requirements(${_abacus_feature_target})
+endforeach()
+
+# ------------------------------------------------------------------------------
+# Per-target feature definitions and common compile usage requirements
+# ------------------------------------------------------------------------------
+
+define_property(
+  DIRECTORY
+  PROPERTY ABACUS_DISABLED_FEATURE_DEFINITIONS
+  INHERITED
+  BRIEF_DOCS "ABACUS feature definitions disabled for targets in this directory"
+  FULL_DOCS "Feature definitions disabled for targets created in this directory.")
+
+define_property(
+  DIRECTORY
+  PROPERTY ABACUS_LOCAL_FEATURE_DEFINITIONS
+  INHERITED
+  BRIEF_DOCS "Additional ABACUS feature definitions for targets in this directory"
+  FULL_DOCS "Additional feature definitions for targets created in this directory.")
+
+function(abacus_disable_feature_definitions)
+  abacus_normalize_definitions(_defs ${ARGN})
+  set_property(DIRECTORY APPEND PROPERTY ABACUS_DISABLED_FEATURE_DEFINITIONS ${_defs})
+endfunction()
+
+function(abacus_add_local_feature_definitions)
+  abacus_normalize_definitions(_defs ${ARGN})
+  set_property(DIRECTORY APPEND PROPERTY ABACUS_LOCAL_FEATURE_DEFINITIONS ${_defs})
+endfunction()
+
+function(abacus_apply_build_options target)
+  if(NOT TARGET "${target}")
+    return()
+  endif()
+
+  get_target_property(_type "${target}" TYPE)
+  if(_type STREQUAL "INTERFACE_LIBRARY" OR _type STREQUAL "UTILITY")
+    return()
+  endif()
+
+  get_target_property(_imported "${target}" IMPORTED)
+  if(_imported)
+    return()
+  endif()
+
+  get_target_property(_source_dir "${target}" SOURCE_DIR)
+  get_property(_defs GLOBAL PROPERTY ABACUS_FEATURE_DEFINITIONS)
+  get_property(_disabled DIRECTORY "${_source_dir}" PROPERTY ABACUS_DISABLED_FEATURE_DEFINITIONS)
+  get_property(_local DIRECTORY "${_source_dir}" PROPERTY ABACUS_LOCAL_FEATURE_DEFINITIONS)
+
+  if(_disabled)
+    list(REMOVE_ITEM _defs ${_disabled})
+  endif()
+  if(_local)
+    list(APPEND _defs ${_local})
+  endif()
+  if(_defs)
+    list(REMOVE_DUPLICATES _defs)
+    target_compile_definitions("${target}" PRIVATE ${_defs})
+  endif()
+
+  target_link_libraries("${target}" PRIVATE abacus::compile_requirements)
+endfunction()
+
+function(abacus_apply_build_options_to_dir dir)
+  # FetchContent adds third-party projects as subdirectories of its caller.
+  # Keep the recursive application strictly within ABACUS's own source tree so
+  # exported third-party targets never acquire ABACUS compile requirements.
+  set(_abacus_source_root "${PROJECT_SOURCE_DIR}/source/")
+  string(FIND "${dir}/" "${_abacus_source_root}" _abacus_source_pos)
+  if(NOT _abacus_source_pos EQUAL 0)
+    return()
+  endif()
+
+  get_property(_targets DIRECTORY "${dir}" PROPERTY BUILDSYSTEM_TARGETS)
+  foreach(_target IN LISTS _targets)
+    abacus_apply_build_options("${_target}")
+  endforeach()
+
+  get_property(_subdirs DIRECTORY "${dir}" PROPERTY SUBDIRECTORIES)
+  foreach(_subdir IN LISTS _subdirs)
+    abacus_apply_build_options_to_dir("${_subdir}")
+  endforeach()
+endfunction()
+
+# ==============================================================================
+# Executable, source tree, and tests
+# ==============================================================================
+
+set(ABACUS_TEST_DIR "${PROJECT_SOURCE_DIR}/tests")
+include(${PROJECT_SOURCE_DIR}/cmake/Testing.cmake)
+
+add_executable(${ABACUS_BIN_NAME} source_main/main.cpp)
+set(ABACUS_BIN_PATH ${CMAKE_CURRENT_BINARY_DIR}/${ABACUS_BIN_NAME})
+
+if(USE_CUDA)
+  set_property(TARGET ${ABACUS_BIN_NAME}
+    PROPERTY CUDA_ARCHITECTURES ${CMAKE_CUDA_ARCHITECTURES})
+  target_compile_definitions(${ABACUS_BIN_NAME} PRIVATE __USE_NVTX)
+endif()
+
+if(ENABLE_COVERAGE)
+  add_coverage(${ABACUS_BIN_NAME})
+endif()
+
+include(${PROJECT_SOURCE_DIR}/cmake/BuildInfo.cmake)
+setup_build_info()
+
 add_subdirectory(source_base)
 add_subdirectory(source_cell)
 add_subdirectory(source_psi)
@@ -17,16 +471,13 @@ add_subdirectory(source_relax)
 add_subdirectory(source_lcao/module_ri)
 add_subdirectory(source_io/module_parameter)
 add_subdirectory(source_lcao/module_lr)
-
-# add by jghan
-add_subdirectory(source_lcao/module_rdmft)
+add_subdirectory(source_lcao/module_rdmft) # add by jghan
 
 add_library(
-    driver
-    OBJECT
-    source_main/driver.cpp
-    source_main/driver_run.cpp
-)
+  driver
+  OBJECT
+  source_main/driver.cpp
+  source_main/driver_run.cpp)
 
 list(APPEND device_srcs
   source_pw/module_pwdft/kernels/nonlocal_op.cpp
@@ -39,9 +490,6 @@ list(APPEND device_srcs
   source_hsolver/kernels/bpcg_kernel_op.cpp
   source_estate/kernels/elecstate_op.cpp
 
-  # source_psi/kernels/psi_memory_op.cpp
-  # source_psi/kernels/device.cpp
-
   source_base/module_device/device.cpp
   source_base/module_device/device_helpers.cpp
   source_base/module_device/output_device.cpp
@@ -59,8 +507,7 @@ list(APPEND device_srcs
   source_pw/module_pwdft/kernels/cal_density_real_op.cpp
   source_pw/module_pwdft/kernels/mul_potential_op.cpp
   source_pw/module_pwdft/kernels/vec_mul_vec_complex_op.cpp
-  source_pw/module_pwdft/kernels/exx_cal_energy_op.cpp
-)
+  source_pw/module_pwdft/kernels/exx_cal_energy_op.cpp)
 
 if(USE_CUDA)
   list(APPEND device_srcs
@@ -74,10 +521,7 @@ if(USE_CUDA)
     source_hsolver/kernels/cuda/hegvd_op.cu
     source_hsolver/kernels/cuda/bpcg_kernel_op.cu
     source_estate/kernels/cuda/elecstate_op.cu
-
-    # source_psi/kernels/cuda/memory_op.cu
     source_base/module_device/cuda/memory_op.cu
-
     source_pw/module_pwdft/kernels/cuda/force_op.cu
     source_pw/module_pwdft/kernels/cuda/stress_op.cu
     source_pw/module_pwdft/kernels/cuda/wf_op.cu
@@ -91,8 +535,7 @@ if(USE_CUDA)
     source_pw/module_pwdft/kernels/cuda/cal_density_real_op.cu
     source_pw/module_pwdft/kernels/cuda/mul_potential_op.cu
     source_pw/module_pwdft/kernels/cuda/vec_mul_vec_complex.cu
-    source_pw/module_pwdft/kernels/cuda/exx_cal_energy_op.cu
-  )
+    source_pw/module_pwdft/kernels/cuda/exx_cal_energy_op.cu)
 endif()
 
 if(USE_ROCM)
@@ -107,10 +550,7 @@ if(USE_ROCM)
     source_hsolver/kernels/rocm/hegvd_op.hip.cu
     source_hsolver/kernels/rocm/bpcg_kernel_op.hip.cu
     source_estate/kernels/rocm/elecstate_op.hip.cu
-
-    # source_psi/kernels/rocm/memory_op.hip.cu
     source_base/module_device/rocm/memory_op.hip.cu
-
     source_pw/module_pwdft/kernels/rocm/force_op.hip.cu
     source_pw/module_pwdft/kernels/rocm/stress_op.hip.cu
     source_pw/module_pwdft/kernels/rocm/wf_op.hip.cu
@@ -118,43 +558,136 @@ if(USE_ROCM)
     source_base/kernels/rocm/math_kernel_op.hip.cu
     source_base/kernels/rocm/math_kernel_op_vec.hip.cu
     source_base/kernels/rocm/math_ylm_op.hip.cu
-    source_hamilt/module_xc/kernels/rocm/xc_functional_op.hip.cu
-  )
+    source_hamilt/module_xc/kernels/rocm/xc_functional_op.hip.cu)
 endif()
 
 if(USE_DSP)
   list(APPEND device_srcs
-  source_base/kernels/dsp/dsp_connector.cpp
-  )
+    source_base/kernels/dsp/dsp_connector.cpp)
 endif()
 
-
 add_library(device OBJECT ${device_srcs})
 
 if(USE_CUDA)
-  target_link_libraries(
-    device
-    PRIVATE
-    cusolver
-    cublas
-    cufft
-  )
+  target_link_libraries(device PRIVATE cusolver cublas cufft)
 elseif(USE_ROCM)
-  target_link_libraries(
-    device
-    PRIVATE
+  target_link_libraries(device PRIVATE
     device_rocm
     hip::host
     hip::device
     hip::hipfft
     roc::hipblas
-    roc::hipsolver
-  )
+    roc::hipsolver)
 endif()
 
-# base library uses symbols from device library (memory_op, math_ylm_op)
+# base uses symbols from device (memory_op and math_ylm_op).
 target_link_libraries(base PUBLIC device)
 
 if(ENABLE_COVERAGE)
   add_coverage(driver)
 endif()
+
+# ==============================================================================
+# Final link closure and ordering
+# ==============================================================================
+
+target_link_libraries(
+  ${ABACUS_BIN_NAME}
+  PRIVATE
+    # Internal ABACUS targets: consumers before providers.
+    driver
+    esolver
+    hsolver
+    hamilt_general
+    elecstate
+    module_pwdft
+    module_ofdft
+    module_stodft
+    module_dfpt
+    xc_
+    vdw
+    relax
+    io_advanced
+    io_basic
+    io_input
+    surchem
+    neighbor_search
+    neighbor
+    md
+    planewave
+    symmetry
+    cell
+    parameter
+    psi_overall_init
+    psi_initializer
+    psi
+    dftu
+    deltaspin
+    container
+    device
+    base)
+
+if(ENABLE_LCAO)
+  target_link_libraries(
+    ${ABACUS_BIN_NAME}
+    PRIVATE
+      hamilt_lcao
+      tddft
+      orb
+      gint
+      hcontainer
+      numerical_atomic_orbitals
+      lr
+      rdmft)
+  if(USE_ELPA)
+    target_link_libraries(${ABACUS_BIN_NAME} PRIVATE genelpa)
+  endif()
+  if(ENABLE_PEXSI)
+    target_link_libraries(${ABACUS_BIN_NAME} PRIVATE pexsi)
+  endif()
+  if(USE_CUDA)
+    target_link_libraries(${ABACUS_BIN_NAME} PRIVATE diag_cusolver)
+  endif()
+endif()
+
+if(ENABLE_MLALGO)
+  target_link_libraries(${ABACUS_BIN_NAME} PRIVATE deepks hamilt_mlkedf)
+endif()
+if(ENABLE_LIBRI)
+  target_link_libraries(${ABACUS_BIN_NAME} PRIVATE ri module_exx_symmetry)
+endif()
+if(ENABLE_RAPIDJSON)
+  target_link_libraries(${ABACUS_BIN_NAME} PRIVATE json_output)
+endif()
+
+# External closure: feature consumers precede numerical providers and runtimes.
+target_link_libraries(${ABACUS_BIN_NAME} PRIVATE abacus::link_libs)
+
+# Torch includes some LAPACK routines, but with floating-point exceptions.
+if(ENABLE_MLALGO OR DEFINED Torch_DIR)
+  target_link_libraries(${ABACUS_BIN_NAME} PRIVATE ${TORCH_LIBRARIES})
+endif()
+
+# Apply feature definitions and common compile usage requirements only after all
+# source targets have been created.
+abacus_apply_build_options_to_dir("${CMAKE_CURRENT_SOURCE_DIR}")
+abacus_apply_build_options(${ABACUS_BIN_NAME})
+
+# Register integration tests only after the final executable and its path are
+# available. Unit tests are added by source subdirectories through AddTest().
+if(BUILD_TESTING)
+  add_subdirectory("${ABACUS_TEST_DIR}" "${PROJECT_BINARY_DIR}/tests")
+endif()
+
+install(PROGRAMS ${ABACUS_BIN_PATH} TYPE BIN)
+
+# Create a symbolic link 'abacus' pointing to the actual executable. Skipped on
+# Windows because symlink creation needs elevated/developer-mode privileges and
+# the executable carries an .exe suffix anyway.
+if(NOT WIN32)
+  install(CODE "execute_process(COMMAND ${CMAKE_COMMAND} -E create_symlink ${ABACUS_BIN_NAME} ${CMAKE_INSTALL_PREFIX}/bin/abacus WORKING_DIRECTORY ${CMAKE_INSTALL_PREFIX}/bin)")
+endif()
+
+if(ENABLE_COVERAGE)
+  coverage_evaluate()
+endif()
diff --git a/source/source_base/kernels/test/CMakeLists.txt b/source/source_base/kernels/test/CMakeLists.txt
index e8d311cfdaf..9578b10a6fc 100644
--- a/source/source_base/kernels/test/CMakeLists.txt
+++ b/source/source_base/kernels/test/CMakeLists.txt
@@ -2,6 +2,6 @@ abacus_disable_feature_definitions(__MPI)
 
 AddTest(
     TARGET MODULE_BASE_KERNELS_Unittests
-    LIBS parameter ${math_libs} base device 
+    LIBS parameter base device
     SOURCES math_ylm_op_test.cpp math_kernel_test.cpp
 )
diff --git a/source/source_base/module_container/ATen/kernels/test/CMakeLists.txt b/source/source_base/module_container/ATen/kernels/test/CMakeLists.txt
index 8fcfb667f5f..425e5044382 100644
--- a/source/source_base/module_container/ATen/kernels/test/CMakeLists.txt
+++ b/source/source_base/module_container/ATen/kernels/test/CMakeLists.txt
@@ -1,6 +1,6 @@
 AddTest(
   TARGET MODULE_BASE_container_kernels_uts
-  LIBS parameter ${math_libs}
+  LIBS parameter
   SOURCES blas_test.cpp lapack_test.cpp
   memory_test.cpp linalg_test.cpp
 )
diff --git a/source/source_base/module_container/ATen/ops/test/CMakeLists.txt b/source/source_base/module_container/ATen/ops/test/CMakeLists.txt
index 89babce953c..ccccb761880 100644
--- a/source/source_base/module_container/ATen/ops/test/CMakeLists.txt
+++ b/source/source_base/module_container/ATen/ops/test/CMakeLists.txt
@@ -1,6 +1,6 @@
 AddTest(
   TARGET MODULE_BASE_container_ops_uts
-  LIBS parameter ${math_libs}
+  LIBS parameter
   SOURCES einsum_op_test.cpp linalg_op_test.cpp ../../kernels/lapack.cpp
 )
 
diff --git a/source/source_base/module_container/test/CMakeLists.txt b/source/source_base/module_container/test/CMakeLists.txt
index 63aeec80aee..2b7974724db 100644
--- a/source/source_base/module_container/test/CMakeLists.txt
+++ b/source/source_base/module_container/test/CMakeLists.txt
@@ -2,7 +2,7 @@ abacus_disable_feature_definitions(__MPI)
 
 AddTest(
   TARGET MODULE_BASE_CONTAINER_Unittests
-  LIBS parameter container base device ${math_libs}
+  LIBS parameter container base device
   SOURCES tensor_test.cpp tensor_shape_test.cpp allocator_test.cpp
   tensor_buffer_test.cpp tensor_map_test.cpp
   tensor_utils_test.cpp tensor_accessor_test.cpp
diff --git a/source/source_base/module_device/test/CMakeLists.txt b/source/source_base/module_device/test/CMakeLists.txt
index 732b30fd1f8..78bdef3d5ff 100644
--- a/source/source_base/module_device/test/CMakeLists.txt
+++ b/source/source_base/module_device/test/CMakeLists.txt
@@ -1,5 +1,5 @@
 AddTest(
   TARGET MODULE_BASE_DEVICE_Unittests
-  LIBS parameter ${math_libs} base device 
+  LIBS parameter base device
   SOURCES memory_test.cpp device_test.cpp
 )
\ No newline at end of file
diff --git a/source/source_base/module_grid/test/CMakeLists.txt b/source/source_base/module_grid/test/CMakeLists.txt
index 721658e1234..9f326729ecd 100644
--- a/source/source_base/module_grid/test/CMakeLists.txt
+++ b/source/source_base/module_grid/test/CMakeLists.txt
@@ -25,5 +25,5 @@ AddTest(
   TARGET MODULE_BASE_GRID_test_batch
   SOURCES test_batch.cpp
   ../batch.cpp
-  LIBS ${math_libs}
+  LIBS
 )
diff --git a/source/source_base/module_mixing/test/CMakeLists.txt b/source/source_base/module_mixing/test/CMakeLists.txt
index c32640b9c64..b0034d80cc9 100644
--- a/source/source_base/module_mixing/test/CMakeLists.txt
+++ b/source/source_base/module_mixing/test/CMakeLists.txt
@@ -1,6 +1,6 @@
 abacus_disable_feature_definitions(__MPI)
 AddTest(
   TARGET MODULE_BASE_MIXING_unittests
-  LIBS parameter base device ${math_libs} 
+  LIBS parameter base device
   SOURCES mixing_test.cpp
 )
\ No newline at end of file
diff --git a/source/source_base/test/CMakeLists.txt b/source/source_base/test/CMakeLists.txt
index be21f047f67..2573f0cd979 100644
--- a/source/source_base/test/CMakeLists.txt
+++ b/source/source_base/test/CMakeLists.txt
@@ -2,27 +2,27 @@ abacus_disable_feature_definitions(__MPI)
 install(DIRECTORY data DESTINATION ${CMAKE_CURRENT_BINARY_DIR})
 AddTest(
   TARGET MODULE_BASE_blas_connector
-  LIBS parameter  ${math_libs} base device
+  LIBS parameter  base device
   SOURCES blas_connector_test.cpp
 )
 AddTest(
   TARGET MODULE_BASE_atom_in
-  LIBS parameter 
+  LIBS parameter
   SOURCES atom_in_test.cpp
 )
 AddTest(
   TARGET MODULE_BASE_timer
-  LIBS parameter 
+  LIBS parameter
   SOURCES timer_test.cpp ../timer.cpp  ../global_variable.cpp
 )
 AddTest(
   TARGET MODULE_BASE_tool_quit
-  LIBS parameter 
+  LIBS parameter
   SOURCES tool_quit_test.cpp ../tool_quit.cpp ../global_variable.cpp ../global_file.cpp ../global_function.cpp ../memory_recorder.cpp ../timer.cpp  
 )
 AddTest(
   TARGET MODULE_BASE_tool_check
-  LIBS parameter 
+  LIBS parameter
   SOURCES tool_check_test.cpp ../tool_check.cpp ../tool_quit.cpp ../global_variable.cpp ../global_file.cpp ../global_function.cpp ../memory_recorder.cpp ../timer.cpp 
 )
 AddTest(
@@ -31,192 +31,192 @@ AddTest(
 )
 ADDTest(
   TARGET MODULE_BASE_global_function
-  LIBS parameter ${math_libs}
+  LIBS parameter
   SOURCES global_function_test.cpp ../global_function.cpp ../tool_quit.cpp ../global_variable.cpp ../global_file.cpp ../memory_recorder.cpp ../timer.cpp
 )
 AddTest(
   TARGET MODULE_BASE_vector3
-  LIBS parameter 
+  LIBS parameter
   SOURCES vector3_test.cpp
 )
 AddTest(
   TARGET MODULE_BASE_matrix3
-  LIBS parameter  ${math_libs} base device
+  LIBS parameter  base device
   SOURCES matrix3_test.cpp
 )
 AddTest(
   TARGET MODULE_BASE_intarray
-  LIBS parameter 
+  LIBS parameter
   SOURCES intarray_test.cpp ../intarray.cpp
 )
 AddTest(
   TARGET MODULE_BASE_realarray
-  LIBS parameter 
+  LIBS parameter
   SOURCES realarray_test.cpp ../realarray.cpp
 )
 AddTest(
  TARGET MODULE_BASE_matrix
-  LIBS parameter  ${math_libs} base device
+  LIBS parameter  base device
   SOURCES matrix_test.cpp
 )
 AddTest(
   TARGET MODULE_BASE_complexarray
-  LIBS parameter 
+  LIBS parameter
   SOURCES complexarray_test.cpp ../complexarray.cpp ../tool_quit.cpp ../global_variable.cpp ../global_file.cpp ../global_function.cpp ../memory_recorder.cpp ../timer.cpp
 )
 AddTest(
   TARGET MODULE_BASE_complexmatrix
-  LIBS parameter  ${math_libs} base device
+  LIBS parameter  base device
   SOURCES complexmatrix_test.cpp
 )
 AddTest(
   TARGET MODULE_BASE_integral
-  LIBS parameter 
+  LIBS parameter
   SOURCES math_integral_test.cpp ../math_integral.cpp
 )
 AddTest(
   TARGET MODULE_BASE_sph_bessel_recursive
-  LIBS parameter 
+  LIBS parameter
   SOURCES sph_bessel_recursive_test.cpp ../sph_bessel_recursive-d1.cpp ../sph_bessel_recursive-d2.cpp ../memory_recorder.cpp ../global_variable.cpp
 )
 AddTest(
   TARGET MODULE_BASE_ylmreal
-  LIBS parameter  ${math_libs} base device
+  LIBS parameter  base device
   SOURCES math_ylmreal_test.cpp ../libm/branred.cpp ../libm/sincos.cpp
 )
 AddTest(
   TARGET MODULE_BASE_math_sphbes
-  LIBS parameter 
+  LIBS parameter
   SOURCES math_sphbes_test.cpp ../math_sphbes.cpp ../timer.cpp
 )
 AddTest(
   TARGET MODULE_BASE_mathzone
-  LIBS parameter  ${math_libs} base device
+  LIBS parameter  base device
   SOURCES mathzone_test.cpp
 )
 AddTest(
   TARGET MODULE_BASE_mathzone_add1
-  LIBS parameter  ${math_libs} base device
+  LIBS parameter  base device
   SOURCES mathzone_add1_test.cpp
 )
 AddTest(
   TARGET MODULE_BASE_math_polyint
-  LIBS parameter 
+  LIBS parameter
   SOURCES math_polyint_test.cpp ../math_polyint.cpp ../realarray.cpp ../timer.cpp
 )
 AddTest(
   TARGET MODULE_BASE_gram_schmidt_orth
-  LIBS parameter  ${math_libs} base device
+  LIBS parameter  base device
   SOURCES gram_schmidt_orth_test.cpp
 )
 AddTest(
   TARGET MODULE_BASE_math_bspline
-  LIBS parameter 
+  LIBS parameter
   SOURCES math_bspline_test.cpp ../math_bspline.cpp
 )
 AddTest(
   TARGET MODULE_BASE_inverse_matrix
-  LIBS parameter  ${math_libs} base device
+  LIBS parameter  base device
   SOURCES inverse_matrix_test.cpp 
 )
 AddTest(
   TARGET MODULE_BASE_mymath
-  LIBS parameter 
+  LIBS parameter
   SOURCES mymath_test.cpp ../mymath.cpp ../timer.cpp
 )
 AddTest(
   TARGET MODULE_BASE_container
-  LIBS parameter 
+  LIBS parameter
   SOURCES container_operator_test.cpp ../container_operator.h
 )
 
 AddTest(
   TARGET MODULE_BASE_math_chebyshev
-  LIBS parameter  ${math_libs} base device container
+  LIBS parameter  base device container
   SOURCES math_chebyshev_test.cpp
 )
 
 AddTest(
   TARGET MODULE_BASE_lapack_connector
-  LIBS parameter  ${math_libs} base device
+  LIBS parameter  base device
   SOURCES lapack_connector_test.cpp
 )
 
 AddTest(
   TARGET MODULE_BASE_opt_CG
-  LIBS parameter  ${math_libs} base device
+  LIBS parameter  base device
   SOURCES opt_CG_test.cpp opt_test_tools.cpp
 )
 
 AddTest(
   TARGET MODULE_BASE_opt_TN
-  LIBS parameter  ${math_libs} base device
+  LIBS parameter  base device
   SOURCES opt_TN_test.cpp opt_test_tools.cpp
 )
 
 AddTest(
   TARGET MODULE_BASE_ylm
-  LIBS parameter 
+  LIBS parameter
   SOURCES ylm_test.cpp  ../ylm.cpp  ../timer.cpp ../tool_quit.cpp ../global_variable.cpp ../global_file.cpp ../global_function.cpp ../memory_recorder.cpp
 )
 
 AddTest(
   TARGET MODULE_BASE_global_file
-  LIBS parameter 
+  LIBS parameter
   SOURCES global_file_test.cpp ../global_file.cpp ../global_function.cpp ../tool_quit.cpp ../global_variable.cpp ../memory_recorder.cpp ../timer.cpp
 )
 
 AddTest(
   TARGET MODULE_BASE_tool_title
-  LIBS parameter 
+  LIBS parameter
   SOURCES tool_title_test.cpp ../tool_title.cpp  ../global_variable.cpp ../global_function.cpp ../timer.cpp  ../tool_quit.cpp  ../global_file.cpp ../memory_recorder.cpp
 )
 
 AddTest(
   TARGET MODULE_BASE_element_basis_index
-  LIBS parameter 
+  LIBS parameter
   SOURCES element_basis_index_test.cpp ../element_basis_index.cpp
 )
 
 AddTest(
   TARGET MODULE_BASE_tool_threading
-  LIBS parameter 
+  LIBS parameter
   SOURCES tool_threading_test.cpp ../tool_threading.h
 )
 
 AddTest(
   TARGET MODULE_BASE_spherical_bessel_transformer
   SOURCES spherical_bessel_transformer_test.cpp
-  LIBS parameter  ${math_libs} base device
+  LIBS parameter  base device
 )
 
 AddTest(
   TARGET MODULE_BASE_cubic_spline
   SOURCES cubic_spline_test.cpp
-  LIBS parameter  ${math_libs} base device
+  LIBS parameter  base device
 )
 
 AddTest(
   TARGET MODULE_BASE_clebsch_gordan_coeff_test
   SOURCES clebsch_gordan_coeff_test.cpp
-  LIBS parameter  ${math_libs} base device
+  LIBS parameter  base device
 )
 
 AddTest(
   TARGET MODULE_BASE_assoc_laguerre_test
   SOURCES assoc_laguerre_test.cpp
-  LIBS parameter  ${math_libs} base device
+  LIBS parameter  base device
 )
 
 AddTest(
   TARGET MODULE_BASE_ndarray_test
-  LIBS parameter 
+  LIBS parameter
   SOURCES ndarray_test.cpp
 )
 
 AddTest(
   TARGET MODULE_BASE_formatter_test
-  LIBS parameter 
+  LIBS parameter
   SOURCES formatter_test.cpp
 )
 
@@ -228,7 +228,7 @@ AddTest(
 if(ENABLE_GOOGLEBENCH)
   AddTest(
     TARGET MODULE_BASE_perf_sphbes
-  LIBS parameter 
+  LIBS parameter
     SOURCES perf_sphbes_test.cpp ../math_sphbes.cpp ../timer.cpp
   )
 endif()
diff --git a/source/source_base/test_parallel/CMakeLists.txt b/source/source_base/test_parallel/CMakeLists.txt
index 263be8422b6..e623826dd97 100644
--- a/source/source_base/test_parallel/CMakeLists.txt
+++ b/source/source_base/test_parallel/CMakeLists.txt
@@ -36,13 +36,13 @@ add_test(NAME MODULE_BASE_parallel_reduce_test
 
 AddTest(
   TARGET MODULE_BASE_para_gemm
-  LIBS MPI::MPI_CXX ${math_libs} base device parameter
+  LIBS MPI::MPI_CXX base device parameter
   SOURCES test_para_gemm.cpp
 )
 
 AddTest(
   TARGET MODULE_BASE_math_chebyshev_mpi
-  LIBS MPI::MPI_CXX parameter ${math_libs} base device container
+  LIBS MPI::MPI_CXX parameter base device container
   SOURCES math_chebyshev_mpi_test.cpp
 )
 
@@ -54,7 +54,7 @@ add_test(NAME MODULE_BASE_para_gemm_parallel
 AddTest(
     TARGET MODULE_BASE_parallel_2d_test
     SOURCES parallel_2d_test.cpp ../parallel_2d.cpp
-    LIBS parameter ${math_libs}
+    LIBS parameter
 )
 
 install(FILES parallel_2d_test.sh DESTINATION ${CMAKE_CURRENT_BINARY_DIR})
diff --git a/source/source_basis/module_ao/test/CMakeLists.txt b/source/source_basis/module_ao/test/CMakeLists.txt
index dc3a5e458ff..d8a7f8fe010 100644
--- a/source/source_basis/module_ao/test/CMakeLists.txt
+++ b/source/source_basis/module_ao/test/CMakeLists.txt
@@ -50,21 +50,21 @@ AddTest(
     SOURCES ORB_nonlocal_test.cpp
         ../ORB_nonlocal.cpp
         ../ORB_nonlocal_lm.cpp
-    LIBS parameter ${math_libs} device base
+    LIBS parameter device base
 )
 
 AddTest(
     TARGET MODULE_AO_ORB_nonlocal_lm_test
     SOURCES ORB_nonlocal_lm_test.cpp
         ../ORB_nonlocal_lm.cpp
-    LIBS parameter ${math_libs} device base
+    LIBS parameter device base
 )
 
 AddTest(
     TARGET MODULE_AO_ORB_atomic_lm_test
     SOURCES ORB_atomic_lm_test.cpp
         ../ORB_atomic_lm.cpp
-    LIBS parameter ${math_libs} device base
+    LIBS parameter device base
 )
 
 AddTest(
@@ -73,14 +73,14 @@ AddTest(
         ../ORB_read.cpp
         ../ORB_atomic.cpp
         ../ORB_atomic_lm.cpp
-    LIBS parameter ${math_libs} device base 
+    LIBS parameter device base
 )
 
 
 AddTest(
     TARGET MODULE_AO_parallel_orbitals_test 
     SOURCES parallel_orbitals_test.cpp ../parallel_orbitals.cpp
-    LIBS parameter ${math_libs} device base
+    LIBS parameter device base
 )
 
 install(FILES parallel_orbitals_test.sh DESTINATION ${CMAKE_CURRENT_BINARY_DIR})
diff --git a/source/source_basis/module_nao/test/CMakeLists.txt b/source/source_basis/module_nao/test/CMakeLists.txt
index 2e4674eed81..0c1b64f8fb8 100644
--- a/source/source_basis/module_nao/test/CMakeLists.txt
+++ b/source/source_basis/module_nao/test/CMakeLists.txt
@@ -4,7 +4,7 @@ AddTest(
     numerical_radial_test.cpp
     ../numerical_radial.cpp
     ../../module_ao/ORB_atomic_lm.cpp
-  LIBS parameter ${math_libs} device base 
+  LIBS parameter device base
 )
 
 AddTest(
@@ -17,7 +17,7 @@ AddTest(
     ../../module_ao/ORB_atomic_lm.cpp
     ../../module_ao/ORB_atomic.cpp
     ../../../source_io/module_output/orb_io.cpp
-  LIBS parameter ${math_libs} device base 
+  LIBS parameter device base
 )
 
 AddTest(
@@ -30,7 +30,7 @@ AddTest(
     ../../module_ao/ORB_atomic_lm.cpp
     ../../module_ao/ORB_atomic.cpp
     ../../../source_io/module_output/orb_io.cpp
-  LIBS parameter ${math_libs} device base 
+  LIBS parameter device base
 )
 
 AddTest(
@@ -43,7 +43,7 @@ AddTest(
     ../../module_ao/ORB_atomic_lm.cpp
     ../../module_ao/ORB_atomic.cpp
     ../../../source_io/module_output/orb_io.cpp
-  LIBS parameter ${math_libs} device base 
+  LIBS parameter device base
 )
 
 AddTest(
@@ -56,7 +56,7 @@ AddTest(
     ../../module_ao/ORB_atomic_lm.cpp
     ../../module_ao/ORB_atomic.cpp
     ../../../source_io/module_output/orb_io.cpp
-  LIBS parameter ${math_libs} device base 
+  LIBS parameter device base
 )
 
 AddTest(
@@ -69,7 +69,7 @@ AddTest(
     ../../module_ao/ORB_atomic_lm.cpp
     ../../module_ao/ORB_atomic.cpp
     ../../../source_io/module_output/orb_io.cpp
- LIBS parameter ${math_libs} device base 
+ LIBS parameter device base
 )
 
 AddTest(
@@ -87,7 +87,7 @@ AddTest(
     ../../module_ao/ORB_atomic_lm.cpp
     ../../module_ao/ORB_atomic.cpp
     ../../../source_io/module_output/orb_io.cpp
-  LIBS parameter ${math_libs} device base 
+  LIBS parameter device base
 )
 
 AddTest(
@@ -107,7 +107,7 @@ AddTest(
     ../two_center_integrator.cpp
     ../real_gaunt_table.cpp
     ../../../source_io/module_output/orb_io.cpp
-  LIBS parameter ${math_libs} device base container orb 
+  LIBS parameter device base container orb
 )
 
 AddTest(
@@ -116,7 +116,7 @@ AddTest(
     real_gaunt_table_test.cpp
     ../real_gaunt_table.cpp
     ../../module_ao/ORB_gaunt_table.cpp
-  LIBS parameter ${math_libs} device base container
+  LIBS parameter device base container
 )
 
 AddTest(
@@ -136,7 +136,7 @@ AddTest(
     ../numerical_radial.cpp
     ../two_center_bundle.cpp
     ../../../source_io/module_output/orb_io.cpp
-  LIBS parameter ${math_libs} device base container orb 
+  LIBS parameter device base container orb
 )
 
 AddTest(
@@ -156,7 +156,7 @@ AddTest(
     ../radial_set.cpp
     ../numerical_radial.cpp
     ../../../source_io/module_output/orb_io.cpp
-  LIBS parameter ${math_libs} device base container orb 
+  LIBS parameter device base container orb
 )
 
 AddTest(
@@ -176,6 +176,6 @@ AddTest(
     ../radial_set.cpp
     ../numerical_radial.cpp
     ../../../source_io/module_output/orb_io.cpp
-  LIBS parameter ${math_libs} device base container orb 
+  LIBS parameter device base container orb
 )
 
diff --git a/source/source_basis/module_pw/kernels/test/CMakeLists.txt b/source/source_basis/module_pw/kernels/test/CMakeLists.txt
index 4cba49d5a2f..ba6b5b4946f 100644
--- a/source/source_basis/module_pw/kernels/test/CMakeLists.txt
+++ b/source/source_basis/module_pw/kernels/test/CMakeLists.txt
@@ -2,7 +2,7 @@ abacus_add_local_feature_definitions(__NORMAL)
 
 AddTest(
     TARGET MODULE_PW_PW_Kernels_UTs
-    LIBS parameter ${math_libs} psi device
+    LIBS parameter psi device
     SOURCES pw_op_test.cpp
     ../../../../source_base/tool_quit.cpp ../../../../source_base/global_variable.cpp
     ../../../../source_base/parallel_global.cpp ../../../../source_base/parallel_reduce.cpp
diff --git a/source/source_basis/module_pw/test/CMakeLists.txt b/source/source_basis/module_pw/test/CMakeLists.txt
index 41321a6450a..bdc57cc7d40 100644
--- a/source/source_basis/module_pw/test/CMakeLists.txt
+++ b/source/source_basis/module_pw/test/CMakeLists.txt
@@ -1,7 +1,7 @@
 abacus_add_local_feature_definitions(__NORMAL)
 AddTest(
   TARGET MODULE_PW_pw_test
-  LIBS parameter ${math_libs} planewave device 
+  LIBS parameter planewave device
   SOURCES ../../../source_base/matrix.cpp ../../../source_base/complexmatrix.cpp ../../../source_base/matrix3.cpp ../../../source_base/tool_quit.cpp
           ../../../source_base/mymath.cpp ../../../source_base/timer.cpp ../../../source_base/memory_recorder.cpp
           ../../../source_base/module_external/blas_connector_base.cpp ../../../source_base/module_external/blas_connector_vector.cpp ../../../source_base/module_external/blas_connector_matrix.cpp   
diff --git a/source/source_basis/module_pw/test_gpu/CMakeLists.txt b/source/source_basis/module_pw/test_gpu/CMakeLists.txt
index 0adb3362ff9..456b30d0624 100644
--- a/source/source_basis/module_pw/test_gpu/CMakeLists.txt
+++ b/source/source_basis/module_pw/test_gpu/CMakeLists.txt
@@ -1,9 +1,9 @@
 abacus_add_local_feature_definitions(__NORMAL)
-if (USE_CUDA)
-AddTest(
-  TARGET pw_test_gpu
-  LIBS parameter ${math_libs} base planewave device FFTW3::FFTW3_FLOAT
-  SOURCES pw_test.cpp  pw_basis_C2R.cpp pw_basis_C2C.cpp  pw_basis_k_C2C.cpp 
-)
+if (USE_CUDA AND ENABLE_FLOAT_FFTW)
+  AddTest(
+    TARGET pw_test_gpu
+    LIBS parameter base planewave device FFTW3::FFTW3_FLOAT
+    SOURCES pw_test.cpp  pw_basis_C2R.cpp pw_basis_C2C.cpp  pw_basis_k_C2C.cpp 
+  )
 endif()
 
diff --git a/source/source_basis/module_pw/test_serial/CMakeLists.txt b/source/source_basis/module_pw/test_serial/CMakeLists.txt
index 34b0641ee45..865d32bab8b 100644
--- a/source/source_basis/module_pw/test_serial/CMakeLists.txt
+++ b/source/source_basis/module_pw/test_serial/CMakeLists.txt
@@ -25,12 +25,12 @@ add_library(
 
 AddTest(
   TARGET MODULE_PW_basis_pw_serial
-  LIBS parameter ${math_libs} planewave_serial device base 
+  LIBS parameter planewave_serial device base
   SOURCES pw_basis_test.cpp
 )
 
 AddTest(
   TARGET MODULE_PW_basis_pw_k_serial
-  LIBS parameter ${math_libs} planewave_serial device base 
+  LIBS parameter planewave_serial device base
   SOURCES pw_basis_k_test.cpp
 )
diff --git a/source/source_cell/module_neighbor/test/CMakeLists.txt b/source/source_cell/module_neighbor/test/CMakeLists.txt
index f06e4543edb..fa0f0038704 100644
--- a/source/source_cell/module_neighbor/test/CMakeLists.txt
+++ b/source/source_cell/module_neighbor/test/CMakeLists.txt
@@ -11,14 +11,14 @@ AddTest(
 
 AddTest(
   TARGET MODULE_CELL_NEIGHBOR_sltk_grid
-  LIBS parameter ${math_libs} base device cell_info 
+  LIBS parameter base device cell_info
   SOURCES sltk_grid_test.cpp ../sltk_grid.cpp ../sltk_atom.cpp
 
 )
 
 AddTest(
   TARGET MODULE_CELL_NEIGHBOR_sltk_atom_arrange
-  LIBS parameter ${math_libs} base device cell_info 
+  LIBS parameter base device cell_info
   SOURCES sltk_atom_arrange_test.cpp  ../sltk_atom_arrange.cpp ../sltk_grid_driver.cpp ../sltk_grid.cpp
   ../sltk_atom.cpp
 
diff --git a/source/source_cell/module_neighlist/test/CMakeLists.txt b/source/source_cell/module_neighlist/test/CMakeLists.txt
index 0164c1fabff..31bbd8de360 100644
--- a/source/source_cell/module_neighlist/test/CMakeLists.txt
+++ b/source/source_cell/module_neighlist/test/CMakeLists.txt
@@ -8,7 +8,7 @@ abacus_disable_feature_definitions(__EXX)
 
 AddTest(
   TARGET MODULE_CELL_NEIGHBOR_neighbor_search
-  LIBS parameter ${math_libs} base device
+  LIBS parameter base device
   SOURCES
     neighbor_search_test.cpp
   ../neighbor_search.cpp
@@ -19,7 +19,7 @@ AddTest(
 
 AddTest(
   TARGET MODULE_CELL_NEIGHBOR_bin_manager
-  LIBS parameter ${math_libs} base device
+  LIBS parameter base device
   SOURCES
     bin_manager_test.cpp
     ../bin_manager.cpp
@@ -28,7 +28,7 @@ AddTest(
 
 AddTest(
   TARGET MODULE_CELL_NEIGHBOR_allocator_and_list
-  LIBS parameter ${math_libs} base device
+  LIBS parameter base device
   SOURCES
   neighbor_list_test.cpp
   ../page_allocator.cpp
diff --git a/source/source_cell/module_symmetry/test/CMakeLists.txt b/source/source_cell/module_symmetry/test/CMakeLists.txt
index a9764a46e13..f7030586d6e 100644
--- a/source/source_cell/module_symmetry/test/CMakeLists.txt
+++ b/source/source_cell/module_symmetry/test/CMakeLists.txt
@@ -4,11 +4,11 @@ abacus_disable_feature_definitions(__CUDA)
 abacus_disable_feature_definitions(__ROCM)
 AddTest(
   TARGET MODULE_CELL_SYMMETRY_analysis
-  LIBS parameter base ${math_libs} device symmetry 
+  LIBS parameter base device symmetry
   SOURCES symmetry_test.cpp symmetry_test_analysis.cpp
 )
 AddTest(
   TARGET MODULE_CELL_SYMMETRY_symtrz
-  LIBS parameter base ${math_libs} device symmetry 
+  LIBS parameter base device symmetry
   SOURCES symmetry_test.cpp symmetry_test_symtrz.cpp
 )
\ No newline at end of file
diff --git a/source/source_cell/test/CMakeLists.txt b/source/source_cell/test/CMakeLists.txt
index ba1870e1985..881a0cc179c 100644
--- a/source/source_cell/test/CMakeLists.txt
+++ b/source/source_cell/test/CMakeLists.txt
@@ -44,41 +44,41 @@ add_library(cell_info OBJECT ${cell_simple_srcs})
 
 AddTest(
   TARGET MODULE_CELL_read_pp
-  LIBS parameter  ${math_libs} base device
+  LIBS parameter  base device
   SOURCES read_pp_test.cpp ../atom_pseudo.cpp ../pseudo.cpp ../read_pp.cpp ../read_pp_complete.cpp ../read_pp_upf201.cpp ../read_pp_upf100.cpp ../read_pp_vwr.cpp ../read_pp_blps.cpp
 
 )
 
 AddTest(
   TARGET MODULE_CELL_pseudo_nc
-  LIBS parameter  ${math_libs} base device
+  LIBS parameter  base device
   SOURCES pseudo_nc_test.cpp ../pseudo.cpp ../atom_pseudo.cpp ../read_pp.cpp ../read_pp_complete.cpp ../read_pp_upf201.cpp ../read_pp_upf100.cpp ../read_pp_vwr.cpp
   	../read_pp_blps.cpp
 )
 
 AddTest(
   TARGET MODULE_CELL_atom_pseudo
-  LIBS parameter  ${math_libs} base device
+  LIBS parameter  base device
   SOURCES atom_pseudo_test.cpp ../atom_pseudo.cpp ../pseudo.cpp ../read_pp.cpp ../read_pp_complete.cpp ../read_pp_upf201.cpp ../read_pp_upf100.cpp
   	../read_pp_vwr.cpp ../read_pp_blps.cpp
 )
 
 AddTest(
   TARGET MODULE_CELL_atom_spec
-  LIBS parameter ${math_libs} base device
+  LIBS parameter base device
   SOURCES atom_spec_test.cpp ../atom_spec.cpp ../atom_pseudo.cpp ../pseudo.cpp ../read_pp.cpp ../read_pp_complete.cpp ../read_pp_upf201.cpp
   	../read_pp_upf100.cpp ../read_pp_vwr.cpp ../read_pp_blps.cpp
 )
 
 AddTest(
   TARGET MODULE_CELL_klist_test
-  LIBS parameter  ${math_libs} base device symmetry
+  LIBS parameter  base device symmetry
   SOURCES klist_test.cpp ../klist.cpp ../parallel_kpoints.cpp ../k_vector_utils.cpp
 )
 
 AddTest(
   TARGET MODULE_CELL_klist_test_para1
-  LIBS parameter  ${math_libs} base device symmetry
+  LIBS parameter  base device symmetry
   SOURCES klist_test_para.cpp ../klist.cpp ../parallel_kpoints.cpp ../k_vector_utils.cpp
 )
 
@@ -97,7 +97,7 @@ AddTest(
 # Add unit test for read_atoms_helper
 AddTest(
   TARGET MODULE_CELL_read_atoms_helper_test
-  LIBS parameter ${math_libs} base device
+  LIBS parameter base device
   SOURCES read_atoms_helper_test.cpp
     ../read_atoms_helper.cpp
     ../read_stru.cpp
@@ -138,26 +138,26 @@ add_test(NAME MODULE_CELL_parallel_kpoints_test
 
 AddTest(
   TARGET MODULE_CELL_unitcell_test
-  LIBS parameter  ${math_libs} base device cell_info  symmetry
+  LIBS parameter  base device cell_info  symmetry
   SOURCES unitcell_test.cpp ../../source_estate/cal_ux.cpp
 
 )
 
 AddTest(
   TARGET MODULE_CELL_unitcell_test_readpp
-  LIBS parameter  ${math_libs} base device cell_info
+  LIBS parameter  base device cell_info
   SOURCES unitcell_test_readpp.cpp
 )
 
 AddTest(
   TARGET MODULE_CELL_unitcell_test_para
-  LIBS parameter  ${math_libs} base device cell_info
+  LIBS parameter  base device cell_info
   SOURCES unitcell_test_para.cpp
 )
 
 AddTest(
   TARGET MODULE_CELL_unitcell_test_setupcell
-  LIBS parameter  ${math_libs} base device cell_info
+  LIBS parameter  base device cell_info
   SOURCES unitcell_test_setupcell.cpp
 )
 
@@ -168,13 +168,13 @@ add_test(NAME MODULE_CELL_unitcell_test_parallel
 
 AddTest(
   TARGET MODULE_CELL_index_test
-  LIBS parameter  ${math_libs} base device
+  LIBS parameter  base device
   SOURCES cell_index_test.cpp ../cell_index.cpp
 )
 
 AddTest(
   TARGET MODULE_CELL_SEP_TEST
-  LIBS parameter  ${math_libs} base device
+  LIBS parameter  base device
   SOURCES read_sep_test.cpp ../sep.cpp
 )
 
@@ -185,7 +185,7 @@ add_test(NAME MODULE_CELL_read_sep_parallel
 
 AddTest(
   TARGET MODULE_CELL_SEP_CELL_TEST
-  LIBS parameter  ${math_libs} base device
+  LIBS parameter  base device
   SOURCES sepcell_test.cpp ../sep.cpp ../sep_cell.cpp
 )
 
diff --git a/source/source_cell/test_pw/CMakeLists.txt b/source/source_cell/test_pw/CMakeLists.txt
index 6683756123b..941a7bb3eeb 100644
--- a/source/source_cell/test_pw/CMakeLists.txt
+++ b/source/source_cell/test_pw/CMakeLists.txt
@@ -9,7 +9,7 @@ install(FILES unitcell_test_pw_para.sh DESTINATION ${CMAKE_CURRENT_BINARY_DIR})
 
 AddTest(
   TARGET MODULE_CELL_unitcell_test_pw
-  LIBS parameter ${math_libs} base device
+  LIBS parameter base device
   SOURCES unitcell_test_pw.cpp ../unitcell.cpp ../read_atoms.cpp ../read_atoms_helper.cpp ../atom_spec.cpp ../update_cell.cpp ../bcast_cell.cpp
 	../atom_pseudo.cpp ../pseudo.cpp ../read_pp.cpp ../read_pp_complete.cpp ../read_pp_upf201.cpp ../read_pp_upf100.cpp
   ../read_stru.cpp   ../read_atom_species.cpp
diff --git a/source/source_esolver/test/CMakeLists.txt b/source/source_esolver/test/CMakeLists.txt
index f666b206f59..6c1c031eeef 100644
--- a/source/source_esolver/test/CMakeLists.txt
+++ b/source/source_esolver/test/CMakeLists.txt
@@ -1,10 +1,27 @@
 abacus_disable_feature_definitions(__MPI)
 abacus_disable_feature_definitions(__LCAO)
 
+set(_esolver_dp_test_libs
+  parameter
+  base
+  device)
+
+if(DEFINED DeePMD_DIR)
+  if(DeePMDC_FOUND)
+    list(APPEND _esolver_dp_test_libs DeePMD::deepmd_c)
+  else()
+    list(APPEND _esolver_dp_test_libs DeePMD::deepmd_cc)
+  endif()
+endif()
+
 install(DIRECTORY support DESTINATION ${CMAKE_CURRENT_BINARY_DIR})
 
 AddTest(
   TARGET MODULE_ESOLVER_esolver_dp_test
-  LIBS parameter ${math_libs} base device 
-  SOURCES esolver_dp_test.cpp ../esolver_dp.cpp ../../source_io/module_output/cif_io.cpp ../../source_io/module_output/output_log.cpp
+  LIBS ${_esolver_dp_test_libs}
+  SOURCES
+    esolver_dp_test.cpp
+    ../esolver_dp.cpp
+    ../../source_io/module_output/cif_io.cpp
+    ../../source_io/module_output/output_log.cpp
 )
diff --git a/source/source_estate/kernels/test/CMakeLists.txt b/source/source_estate/kernels/test/CMakeLists.txt
index 5b938eaa79e..f6f63d3891a 100644
--- a/source/source_estate/kernels/test/CMakeLists.txt
+++ b/source/source_estate/kernels/test/CMakeLists.txt
@@ -6,6 +6,6 @@ abacus_disable_feature_definitions(__MLALGO)
 
 AddTest(
     TARGET Elecstate_Kernels_UTs
-    LIBS parameter ${math_libs} psi base device
+    LIBS parameter psi base device
     SOURCES elecstate_op_test.cpp
 )
diff --git a/source/source_estate/module_dm/test/CMakeLists.txt b/source/source_estate/module_dm/test/CMakeLists.txt
index 8be9317f76b..8904c058d09 100644
--- a/source/source_estate/module_dm/test/CMakeLists.txt
+++ b/source/source_estate/module_dm/test/CMakeLists.txt
@@ -10,7 +10,7 @@ endif()
 
 AddTest(
   TARGET MODULE_ESTATE_dm_io_test_serial
-  LIBS parameter ${math_libs} base device cell_info 
+  LIBS parameter base device cell_info
   SOURCES test_dm_io.cpp ../density_matrix.cpp ../density_matrix_io.cpp
   ${ABACUS_SOURCE_DIR}/source_lcao/module_hcontainer/base_matrix.cpp
   ${ABACUS_SOURCE_DIR}/source_lcao/module_hcontainer/hcontainer.cpp
@@ -21,7 +21,7 @@ AddTest(
 
 AddTest(
   TARGET MODULE_ESTATE_dm_constructor_test
-  LIBS parameter  ${math_libs} base device
+  LIBS parameter  base device
   SOURCES test_dm_constructor.cpp ../density_matrix.cpp ../density_matrix_io.cpp tmp_mocks.cpp
   ${ABACUS_SOURCE_DIR}/source_lcao/module_hcontainer/base_matrix.cpp
   ${ABACUS_SOURCE_DIR}/source_lcao/module_hcontainer/hcontainer.cpp
@@ -31,7 +31,7 @@ AddTest(
 
 AddTest(
   TARGET MODULE_ESTATE_dm_init_test
-  LIBS parameter  ${math_libs} base device
+  LIBS parameter  base device
   SOURCES test_dm_R_init.cpp ../density_matrix.cpp ../density_matrix_io.cpp tmp_mocks.cpp
   ${ABACUS_SOURCE_DIR}/source_lcao/module_hcontainer/base_matrix.cpp
   ${ABACUS_SOURCE_DIR}/source_lcao/module_hcontainer/hcontainer.cpp
@@ -41,7 +41,7 @@ AddTest(
 
 AddTest(
   TARGET MODULE_ESTATE_dm_cal_DMR_test
-  LIBS parameter  ${math_libs} base device
+  LIBS parameter  base device
   SOURCES test_cal_dm_R.cpp ../density_matrix.cpp ../density_matrix_io.cpp tmp_mocks.cpp
   ${ABACUS_SOURCE_DIR}/source_lcao/module_hcontainer/base_matrix.cpp
   ${ABACUS_SOURCE_DIR}/source_lcao/module_hcontainer/hcontainer.cpp
diff --git a/source/source_estate/test/CMakeLists.txt b/source/source_estate/test/CMakeLists.txt
index bb6657abee2..aa4a8825d45 100644
--- a/source/source_estate/test/CMakeLists.txt
+++ b/source/source_estate/test/CMakeLists.txt
@@ -13,44 +13,44 @@ install(DIRECTORY support DESTINATION ${CMAKE_CURRENT_BINARY_DIR})
 
 AddTest(
   TARGET MODULE_ESTATE_Elecstate_Op_UTs
-  LIBS parameter  ${math_libs} psi base device
+  LIBS parameter  psi base device
   SOURCES ../kernels/test/elecstate_op_test.cpp
 )
 
 AddTest(
   TARGET MODULE_ESTATE_elecstate_occupy
-  LIBS parameter  ${math_libs} base device
+  LIBS parameter  base device
   SOURCES elecstate_occupy_test.cpp ../occupy.cpp
 )
 
 AddTest(
   TARGET MODULE_ESTATE_elecstate_magnetism
-  LIBS parameter  ${math_libs} base device
+  LIBS parameter  base device
   SOURCES elecstate_magnetism_test.cpp ../../source_cell/magnetism.cpp
 )
 
 AddTest(
   TARGET MODULE_ESTATE_elecstate_fp_energy
-  LIBS parameter  ${math_libs} base device
+  LIBS parameter  base device
   SOURCES elecstate_fp_energy_test.cpp ../fp_energy.cpp
 )
 
 AddTest(
   TARGET MODULE_ESTATE_elecstate_print
-  LIBS parameter  ${math_libs} base device 
+  LIBS parameter  base device
   SOURCES elecstate_print_test.cpp ../elecstate_print.cpp ../occupy.cpp
 )
 
 AddTest(
   TARGET MODULE_ESTATE_elecstate_base
-  LIBS parameter  ${math_libs} base device
+  LIBS parameter  base device
   SOURCES elecstate_base_test.cpp ../elecstate.cpp  ../elecstate_tools.cpp ../occupy.cpp ../../source_psi/psi.cpp
   ../../source_base/module_fft/fft_bundle.cpp ../../source_base/module_fft/fft_cpu.cpp
 )
 
 AddTest(
   TARGET MODULE_ESTATE_elecstate_pw
-  LIBS parameter  ${math_libs} planewave_serial base device
+  LIBS parameter  planewave_serial base device
   SOURCES elecstate_pw_test.cpp
     ../elecstate_pw.cpp
     ../elecstate_pw_cal_tau.cpp
@@ -63,7 +63,7 @@ AddTest(
 
 AddTest(
   TARGET MODULE_ESTATE_elecstate_energy
-  LIBS parameter  ${math_libs} base device planewave_serial
+  LIBS parameter  base device planewave_serial
   SOURCES elecstate_energy_test.cpp
     ../elecstate_energy.cpp
     ../fp_energy.cpp
@@ -78,20 +78,20 @@ AddTest(
 
 AddTest(
   TARGET MODULE_ESTATE_potentials_new
-  LIBS parameter  ${math_libs} base device planewave_serial
+  LIBS parameter  base device planewave_serial
   SOURCES potential_new_test.cpp ../module_pot/potential_new.cpp
 )
 
 AddTest(
   TARGET MODULE_ESTATE_charge_test
-  LIBS parameter  ${math_libs} planewave_serial base device cell_info 
+  LIBS parameter  planewave_serial base device cell_info
   SOURCES charge_test.cpp ../module_charge/charge.cpp
 
 )
 
 AddTest(
   TARGET MODULE_ESTATE_charge_mixing
-  LIBS parameter base ${math_libs}  psi  device planewave_serial cell_info 
+  LIBS parameter base  psi  device planewave_serial cell_info
   SOURCES charge_mixing_test.cpp  
   ../module_charge/charge_mixing.cpp ../module_charge/charge_mixing_dmr.cpp ../module_charge/charge_mixing_residual.cpp
   ../module_charge/charge_mixing_preconditioner.cpp ../module_charge/charge_mixing_rho.cpp
@@ -100,14 +100,14 @@ AddTest(
 
 AddTest(
   TARGET MODULE_ESTATE_charge_extra
-  LIBS parameter ${math_libs} base device cell_info
+  LIBS parameter base device cell_info
   SOURCES charge_extra_test.cpp ../module_charge/charge_extra.cpp ../../source_io/module_output/read_cube.cpp ../../source_io/module_output/write_cube.cpp
  ../../source_base/module_fft/fft_bundle.cpp ../../source_base/module_fft/fft_cpu.cpp
 )
 
 AddTest(
   TARGET MODULE_ESTATE_gint_precision_controller
-  LIBS parameter ${math_libs} base device
+  LIBS parameter base device
   SOURCES gint_precision_controller_test.cpp
     ../module_charge/gint_precision_controller.cpp
 )
diff --git a/source/source_estate/test_mpi/CMakeLists.txt b/source/source_estate/test_mpi/CMakeLists.txt
index cc7ed7a4bb7..a6c068027f7 100644
--- a/source/source_estate/test_mpi/CMakeLists.txt
+++ b/source/source_estate/test_mpi/CMakeLists.txt
@@ -8,7 +8,7 @@ abacus_disable_feature_definitions(_OPENMP)
 
 AddTest(
   TARGET MODULE_ESTATE_charge_mpi_test
-  LIBS parameter ${math_libs} psi base device planewave 
+  LIBS parameter psi base device planewave
   SOURCES charge_mpi_test.cpp ../module_charge/charge_mpi.cpp
 )
 
diff --git a/source/source_hamilt/module_surchem/test/CMakeLists.txt b/source/source_hamilt/module_surchem/test/CMakeLists.txt
index 15964abd205..3c29b35123b 100644
--- a/source/source_hamilt/module_surchem/test/CMakeLists.txt
+++ b/source/source_hamilt/module_surchem/test/CMakeLists.txt
@@ -8,13 +8,13 @@ list(APPEND depend_files
 
 AddTest(
   TARGET MODULE_HAMILT_surchem_cal_epsilon
-  LIBS parameter ${math_libs} planewave device base 
+  LIBS parameter planewave device base
   SOURCES cal_epsilon_test.cpp  ../cal_epsilon.cpp ../surchem.cpp 
 )
 
 AddTest(
   TARGET MODULE_HAMILT_surchem_cal_pseudo  
-  LIBS parameter ${math_libs} planewave device base psi 
+  LIBS parameter planewave device base psi
   SOURCES cal_pseudo_test.cpp  ../cal_pseudo.cpp ../surchem.cpp ../cal_epsilon.cpp ../../../source_pw/module_pwdft/structure_factor.cpp
   ../../../source_pw/module_pwdft/parallel_grid.cpp 
 
@@ -22,13 +22,13 @@ AddTest(
 
 AddTest(
   TARGET MODULE_HAMILT_surchem_cal_totn
-  LIBS parameter ${math_libs} planewave device base 
+  LIBS parameter planewave device base
   SOURCES cal_totn_test.cpp  ../cal_totn.cpp ../surchem.cpp ../../../source_pw/module_pwdft/parallel_grid.cpp 
 )
 
 AddTest(
   TARGET MODULE_HAMILT_surchem_cal_vcav
-  LIBS parameter ${math_libs} planewave device base container 
+  LIBS parameter planewave device base container
   SOURCES cal_vcav_test.cpp  ../cal_vcav.cpp ../surchem.cpp ../../../source_pw/module_pwdft/parallel_grid.cpp 
   ../../module_xc/xc_grad.cpp ../../module_xc/xc_functional.cpp
   ../../module_xc/xc_lda_wrap.cpp ../../module_xc/xc_gga_wrap.cpp
@@ -43,7 +43,7 @@ AddTest(
 
 AddTest(
   TARGET MODULE_HAMILT_surchem_cal_vel
-  LIBS parameter ${math_libs} planewave device base container 
+  LIBS parameter planewave device base container
   SOURCES cal_vel_test.cpp  ../cal_vel.cpp ../surchem.cpp ../cal_epsilon.cpp ../minimize_cg.cpp ../../../source_pw/module_pwdft/parallel_grid.cpp 
   ../../module_xc/xc_grad.cpp ../../module_xc/xc_functional.cpp
   ../../module_xc/xc_lda_wrap.cpp ../../module_xc/xc_gga_wrap.cpp
diff --git a/source/source_hamilt/module_vdw/test/CMakeLists.txt b/source/source_hamilt/module_vdw/test/CMakeLists.txt
index e4242374554..b881037a4ee 100644
--- a/source/source_hamilt/module_vdw/test/CMakeLists.txt
+++ b/source/source_hamilt/module_vdw/test/CMakeLists.txt
@@ -7,7 +7,7 @@ install(FILES r0.txt DESTINATION ${CMAKE_CURRENT_BINARY_DIR})
 
 AddTest(
   TARGET MODULE_HAMILT_vdwTest
-  LIBS parameter ${math_libs} base device vdw 
+  LIBS parameter base device vdw
   SOURCES vdw_test.cpp 
 )
 
diff --git a/source/source_hamilt/module_xc/kernels/test/CMakeLists.txt b/source/source_hamilt/module_xc/kernels/test/CMakeLists.txt
index 37fd50ba87f..e5c0ac70e9b 100644
--- a/source/source_hamilt/module_xc/kernels/test/CMakeLists.txt
+++ b/source/source_hamilt/module_xc/kernels/test/CMakeLists.txt
@@ -1,5 +1,5 @@
 AddTest(
     TARGET MODULE_HAMILT_XC_Functional_UTs
-    LIBS parameter ${math_libs} device base container 
+    LIBS parameter device base container
     SOURCES xc_functional_op_test.cpp
 )
diff --git a/source/source_hamilt/module_xc/test/CMakeLists.txt b/source/source_hamilt/module_xc/test/CMakeLists.txt
index a68538e646a..34634eae02a 100644
--- a/source/source_hamilt/module_xc/test/CMakeLists.txt
+++ b/source/source_hamilt/module_xc/test/CMakeLists.txt
@@ -27,7 +27,7 @@ list(APPEND FFT_SRC ../../../source_base/module_fft/fft_rocm.cpp)
 endif()
 AddTest(
   TARGET MODULE_HAMILT_XCTest_GRADCORR
-  LIBS parameter MPI::MPI_CXX Libxc::xc ${math_libs} psi device container 
+  LIBS parameter MPI::MPI_CXX Libxc::xc psi device container
   SOURCES test_xc3.cpp ../xc_grad.cpp ../xc_functional.cpp
   ../xc_lda_wrap.cpp ../xc_gga_wrap.cpp
   ../libxc_setup.cpp
@@ -48,7 +48,7 @@ AddTest(
 
 AddTest(
   TARGET MODULE_HAMILT_XCTest_SCAN
-  LIBS parameter MPI::MPI_CXX Libxc::xc 
+  LIBS parameter MPI::MPI_CXX Libxc::xc
   SOURCES test_xc4.cpp ../xc_functional.cpp ../xc_lda_wrap.cpp
     ../xc_gga_wrap.cpp
     ../libxc_setup.cpp
@@ -61,7 +61,7 @@ AddTest(
 
 AddTest(
   TARGET MODULE_HAMILT_XCTest_VXC
-  LIBS parameter MPI::MPI_CXX Libxc::xc ${math_libs} psi device container 
+  LIBS parameter MPI::MPI_CXX Libxc::xc psi device container
   SOURCES test_xc5.cpp ../xc_grad.cpp ../xc_functional.cpp
     ../xc_lda_wrap.cpp ../xc_gga_wrap.cpp
     ../libxc_setup.cpp
diff --git a/source/source_hamilt/test/CMakeLists.txt b/source/source_hamilt/test/CMakeLists.txt
index 09672aab4b4..4d61c805387 100644
--- a/source/source_hamilt/test/CMakeLists.txt
+++ b/source/source_hamilt/test/CMakeLists.txt
@@ -5,6 +5,6 @@ AddTest(
 
 AddTest(
   TARGET MODULE_HAMILT_ewald_rgen
-  LIBS parameter ${math_libs} base device
+  LIBS parameter base device
   SOURCES rgen_test.cpp ../module_ewald/H_Ewald_pw.cpp ../module_ewald/dnrm2.cpp
 )
diff --git a/source/source_hsolver/CMakeLists.txt b/source/source_hsolver/CMakeLists.txt
index b115d6d4cd2..64c1f2d3485 100644
--- a/source/source_hsolver/CMakeLists.txt
+++ b/source/source_hsolver/CMakeLists.txt
@@ -84,7 +84,7 @@ if(ENABLE_LCAO AND USE_ELPA)
   add_subdirectory(module_genelpa)
 endif()
 
-IF (BUILD_TESTING)
+if(BUILD_TESTING)
   add_subdirectory(test)
   if(ENABLE_MPI)
     add_subdirectory(kernels/test)
diff --git a/source/source_hsolver/kernels/test/CMakeLists.txt b/source/source_hsolver/kernels/test/CMakeLists.txt
index 987f42da157..2109b4a4a04 100644
--- a/source/source_hsolver/kernels/test/CMakeLists.txt
+++ b/source/source_hsolver/kernels/test/CMakeLists.txt
@@ -4,7 +4,7 @@ abacus_disable_feature_definitions(__ROCM)
 if(USE_CUDA OR USE_ROCM)
     AddTest(
         TARGET MODULE_HSOLVER_KERNELS_Unittests
-        LIBS parameter ${math_libs} base device
+        LIBS parameter base device
         SOURCES math_hegvd_test.cpp
     )
 endif()
@@ -12,7 +12,7 @@ endif()
 if(ENABLE_GOOGLEBENCH)
     AddTest(
         TARGET PERF_MODULE_HSOLVER_KERNELS
-        LIBS parameter ${math_libs} base device
+        LIBS parameter base device
         SOURCES perf_math_kernel.cpp
     )
 endif()
\ No newline at end of file
diff --git a/source/source_hsolver/test/CMakeLists.txt b/source/source_hsolver/test/CMakeLists.txt
index e17e58d3941..771bce4c0db 100644
--- a/source/source_hsolver/test/CMakeLists.txt
+++ b/source/source_hsolver/test/CMakeLists.txt
@@ -5,12 +5,12 @@ abacus_disable_feature_definitions(__EXX)
 if (ENABLE_MPI)
   AddTest(
     TARGET MODULE_HSOLVER_parak2d_test
-    LIBS parameter  ${math_libs} base device MPI::MPI_CXX
+    LIBS parameter  base device MPI::MPI_CXX
     SOURCES parallel_k2d_test.cpp ../parallel_k2d.cpp ../../source_cell/parallel_kpoints.cpp
   )
   AddTest(
     TARGET MODULE_HSOLVER_bpcg
-    LIBS parameter  ${math_libs} base psi device container
+    LIBS parameter  base psi device container
     SOURCES diago_bpcg_test.cpp ../diago_bpcg.cpp ../para_linear_transform.cpp  ../diago_iter_assist.cpp  
             ../../source_basis/module_pw/test/test_tool.cpp
             ../../source_hamilt/operator.cpp
@@ -18,7 +18,7 @@ if (ENABLE_MPI)
   )
   AddTest(
     TARGET MODULE_HSOLVER_cg
-    LIBS parameter  ${math_libs} base psi device container
+    LIBS parameter  base psi device container
     SOURCES diago_cg_test.cpp ../diago_cg.cpp  ../diago_iter_assist.cpp  ../diag_const_nums.cpp
             ../../source_basis/module_pw/test/test_tool.cpp
             ../../source_hamilt/operator.cpp
@@ -26,7 +26,7 @@ if (ENABLE_MPI)
   )
   AddTest(
     TARGET MODULE_HSOLVER_cg_float
-    LIBS parameter  ${math_libs} base psi device container
+    LIBS parameter  base psi device container
     SOURCES diago_cg_float_test.cpp ../diago_cg.cpp  ../diago_iter_assist.cpp   ../diag_const_nums.cpp
             ../../source_basis/module_pw/test/test_tool.cpp
             ../../source_hamilt/operator.cpp
@@ -34,7 +34,7 @@ if (ENABLE_MPI)
   )
   AddTest(
     TARGET MODULE_HSOLVER_dav
-    LIBS parameter  ${math_libs} base psi device
+    LIBS parameter  base psi device
     SOURCES diago_david_test.cpp ../diago_david.cpp  ../diago_iter_assist.cpp  ../diag_const_nums.cpp
             ../../source_basis/module_pw/test/test_tool.cpp
             ../../source_hamilt/operator.cpp
@@ -42,7 +42,7 @@ if (ENABLE_MPI)
   )
   AddTest(
     TARGET MODULE_HSOLVER_dav_float
-    LIBS parameter  ${math_libs} base psi device
+    LIBS parameter  base psi device
     SOURCES diago_david_float_test.cpp ../diago_david.cpp  ../diago_iter_assist.cpp  ../diag_const_nums.cpp
             ../../source_basis/module_pw/test/test_tool.cpp
             ../../source_hamilt/operator.cpp
@@ -51,7 +51,7 @@ if (ENABLE_MPI)
   if(ENABLE_LCAO)
   AddTest(
     TARGET MODULE_HSOLVER_cg_real
-    LIBS parameter  ${math_libs} base psi device container
+    LIBS parameter  base psi device container
     SOURCES diago_cg_float_test.cpp ../diago_cg.cpp  ../diago_iter_assist.cpp   ../diag_const_nums.cpp
             ../../source_basis/module_pw/test/test_tool.cpp
             ../../source_hamilt/operator.cpp
@@ -59,7 +59,7 @@ if (ENABLE_MPI)
   )
   AddTest(
     TARGET MODULE_HSOLVER_dav_real
-    LIBS parameter  ${math_libs} base psi device
+    LIBS parameter  base psi device
     SOURCES diago_david_real_test.cpp ../diago_david.cpp  ../diago_iter_assist.cpp  ../diag_const_nums.cpp
             ../../source_basis/module_pw/test/test_tool.cpp
             ../../source_hamilt/operator.cpp
@@ -69,35 +69,35 @@ if (ENABLE_MPI)
 
   AddTest(
     TARGET MODULE_HSOLVER_base
-    LIBS parameter  ${math_libs} psi device base
+    LIBS parameter  psi device base
     SOURCES test_hsolver.cpp 
   )
 
   AddTest(
     TARGET MODULE_HSOLVER_pw
-    LIBS parameter  ${math_libs} psi device base container
+    LIBS parameter  psi device base container
     SOURCES test_hsolver_pw.cpp ../hsolver_pw.cpp ../hsolver_lcaopw.cpp ../diago_bpcg.cpp ../diago_dav_subspace.cpp ../diag_const_nums.cpp ../diago_iter_assist.cpp ../para_linear_transform.cpp
     ../../source_estate/elecstate_tools.cpp ../../source_estate/occupy.cpp ../../source_base/module_fft/fft_bundle.cpp ../../source_base/module_fft/fft_cpu.cpp
   )
 
   AddTest(
     TARGET MODULE_HSOLVER_sdft
-    LIBS parameter  ${math_libs} psi device base container
+    LIBS parameter  psi device base container
     SOURCES test_hsolver_sdft.cpp ../hsolver_pw_sdft.cpp ../hsolver_pw.cpp ../diago_bpcg.cpp ../diago_dav_subspace.cpp ../diag_const_nums.cpp ../diago_iter_assist.cpp ../para_linear_transform.cpp
                 ../../source_estate/elecstate_tools.cpp ../../source_estate/occupy.cpp ../../source_base/module_fft/fft_bundle.cpp ../../source_base/module_fft/fft_cpu.cpp
     )
 
   if(ENABLE_LCAO)
-    if(USE_ELPA)
+    if(TARGET ELPA::ELPA)
     AddTest(
       TARGET MODULE_HSOLVER_LCAO
-      LIBS parameter  ${math_libs} ELPA::ELPA base genelpa psi device
+      LIBS parameter  ELPA::ELPA base genelpa psi device
       SOURCES diago_lcao_test.cpp ../diago_elpa.cpp ../diago_scalapack.cpp ../diago_lapack.cpp
     )
     else()
       AddTest(
         TARGET MODULE_HSOLVER_LCAO
-        LIBS parameter  ${math_libs} base psi device
+        LIBS parameter  base psi device
         SOURCES diago_lcao_test.cpp ../diago_scalapack.cpp ../diago_lapack.cpp
       )
     endif()
@@ -105,7 +105,7 @@ if (ENABLE_MPI)
     if (ENABLE_PEXSI)
     AddTest(
       TARGET MODULE_HSOLVER_LCAO_PEXSI
-      LIBS parameter  ${math_libs} ${PEXSI_LIBRARY} ${SuperLU_DIST_LIBRARY} ${ParMETIS_LIBRARY} ${METIS_LIBRARY} MPI::MPI_CXX base psi device pexsi
+      LIBS parameter  ${PEXSI_LIBRARY} ${SuperLU_DIST_LIBRARY} ${ParMETIS_LIBRARY} ${METIS_LIBRARY} MPI::MPI_CXX base psi device pexsi
       SOURCES diago_pexsi_test.cpp ../diago_pexsi.cpp ../../source_basis/module_ao/parallel_orbitals.cpp
     )
     endif()
@@ -113,7 +113,7 @@ if (ENABLE_MPI)
   if (USE_CUDA)
   AddTest(
     TARGET MODULE_HSOLVER_LCAO_cusolver
-    LIBS parameter  ${math_libs}  base psi device
+    LIBS parameter   base psi device
     SOURCES diago_lcao_cusolver_test.cpp ../diago_cusolver.cpp ../diago_scalapack.cpp
     ../kernels/hegvd_op.cpp
     ../kernels/cuda/diag_cusolver.cu
@@ -146,30 +146,42 @@ install(FILES diago_pexsi_parallel_test.sh DESTINATION ${CMAKE_CURRENT_BINARY_DI
 install(FILES parallel_k2d_test.sh DESTINATION ${CMAKE_CURRENT_BINARY_DIR})
 
 
-if (USE_ELPA)
-  AddTest(
-    TARGET MODULE_HSOLVER_diago_hs_parallel
-    LIBS parameter  ${math_libs} ELPA::ELPA base device MPI::MPI_CXX genelpa psi
-    SOURCES test_diago_hs_para.cpp ../diag_hs_para.cpp ../diago_pxxxgvx.cpp ../diago_elpa.cpp ../diago_scalapack.cpp 
-  )
-else()
-  AddTest(
+if(ENABLE_MPI)
+  if(TARGET ELPA::ELPA)
+    AddTest(
       TARGET MODULE_HSOLVER_diago_hs_parallel
-      LIBS parameter  ${math_libs} base device MPI::MPI_CXX psi
-      SOURCES test_diago_hs_para.cpp ../diag_hs_para.cpp ../diago_pxxxgvx.cpp ../diago_scalapack.cpp 
+      LIBS parameter ELPA::ELPA base device MPI::MPI_CXX genelpa psi
+      SOURCES
+        test_diago_hs_para.cpp
+        ../diag_hs_para.cpp
+        ../diago_pxxxgvx.cpp
+        ../diago_elpa.cpp
+        ../diago_scalapack.cpp
     )
-endif()
+  else()
+    AddTest(
+      TARGET MODULE_HSOLVER_diago_hs_parallel
+      LIBS parameter base device MPI::MPI_CXX psi
+      SOURCES
+        test_diago_hs_para.cpp
+        ../diag_hs_para.cpp
+        ../diago_pxxxgvx.cpp
+        ../diago_scalapack.cpp
+    )
+  endif()
 
-AddTest(
-  TARGET MODULE_HSOLVER_linear_trans
-  LIBS parameter  ${math_libs} base device MPI::MPI_CXX
-  SOURCES test_para_linear_trans.cpp ../para_linear_transform.cpp
-)
+  AddTest(
+    TARGET MODULE_HSOLVER_linear_trans
+    LIBS parameter base device MPI::MPI_CXX
+    SOURCES test_para_linear_trans.cpp ../para_linear_transform.cpp
+  )
 
-add_test(NAME MODULE_HSOLVER_para_linear_trans
-  COMMAND mpirun -np 4 ./MODULE_HSOLVER_linear_trans
-  WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}
-)
+  add_test(
+    NAME MODULE_HSOLVER_para_linear_trans
+    COMMAND mpirun -np 4 ./MODULE_HSOLVER_linear_trans
+    WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}
+  )
+endif()
 
 find_program(BASH bash)
 if (ENABLE_MPI)
@@ -197,4 +209,4 @@ if (ENABLE_MPI)
       )
     endif()
   endif()
-endif()
\ No newline at end of file
+endif()
diff --git a/source/source_hsolver/test/diago_pexsi_test.cpp b/source/source_hsolver/test/diago_pexsi_test.cpp
index 0d021166e11..7bc8f0c27ea 100644
--- a/source/source_hsolver/test/diago_pexsi_test.cpp
+++ b/source/source_hsolver/test/diago_pexsi_test.cpp
@@ -5,16 +5,21 @@
 #undef private
 
 #include "source_base/global_variable.h"
+#include "source_base/module_external/scalapack_connector.h"
 #include "source_base/parallel_global.h"
 #include "source_basis/module_ao/parallel_orbitals.h"
 #include "source_hsolver/module_pexsi/pexsi_solver.h"
 #include "source_hsolver/test/diago_elpa_utils.h"
 
+#include <algorithm>
+#include <cmath>
 #include <fstream>
 #include <gmock/gmock.h>
 #include <gtest/gtest.h>
 #include <iostream>
+#include <memory>
 #include <mpi.h>
+#include <sstream>
 #include <string>
 #include <vector>
 
@@ -75,7 +80,7 @@ class PexsiPrepare
     std::vector<T> h_local;
     std::vector<T> s_local;
     psi::Psi<T> psi;
-    hsolver::DiagoPexsi<T>* dh = nullptr;
+    std::unique_ptr<hsolver::DiagoPexsi<T>> dh;
     Parallel_Orbitals po;
     std::vector<double> abc;
     int icontxt;
@@ -155,7 +160,7 @@ class PexsiPrepare
             std::cout << "nrow: " << hmtest.nrow << ", ncol: " << hmtest.ncol << ", nb: " << nb2d << std::endl;
         }
 
-        dh = new hsolver::DiagoPexsi<T>(&po);
+        dh = std::make_unique<hsolver::DiagoPexsi<T>>(&po);
     }
 
     void distribute_data()
@@ -315,13 +320,8 @@ class PexsiPrepare
     bool compare_ref(std::stringstream& out_info)
     {
         double maxerror = 0.0;
-        int iindex = 0;
         bool pass = true;
 
-        auto ofs = std::ofstream("dm_local" + std::to_string(myprow) + std::to_string(mypcol) + ".dat");
-
-        int SENDPROW = 0, SENDPCOL = 0, tag = 0;
-
         // do iteration for matrix, distribute old_matrix to each process, pass a block each time
         for (int row = 0; row < nlocal; row++)
         {
@@ -373,19 +373,29 @@ class PexsiPrepare
                 out_info.clear();
             }
         }
-        delete dh;
         return pass_all;
     }
 };
 
-class PexsiGammaOnlyTest : public ::testing::TestWithParam<PexsiPrepare<double>>
+struct PexsiTestCase
+{
+    int nb2d;
+    const char* hfname;
+    const char* sfname;
+    const char* dmname;
+};
+
+class PexsiGammaOnlyTest : public ::testing::TestWithParam<PexsiTestCase>
 {
 };
 
 TEST_P(PexsiGammaOnlyTest, LCAO)
 {
+    const auto& test_case = GetParam();
+    PexsiPrepare<double> dp(
+        0, 0, test_case.nb2d, 0, test_case.hfname, test_case.sfname, test_case.dmname);
+
     std::stringstream out_info;
-    PexsiPrepare<double> dp = GetParam();
     if (DETAILINFO && dp.myrank == 0)
     {
         std::cout << "nlocal: " << dp.nlocal << ", nbands: " << dp.nbands << ", nb2d: " << dp.nb2d
@@ -407,7 +417,7 @@ TEST_P(PexsiGammaOnlyTest, LCAO)
         std::cout << "Time for hsolver: " << dp.hsolver_time << "s" << std::endl;
     }
 
-    bool pass = dp.compare_ref(out_info);
+    const bool pass = dp.compare_ref(out_info);
     EXPECT_TRUE(pass) << out_info.str();
 
     MPI_Barrier(MPI_COMM_WORLD);
@@ -416,40 +426,38 @@ TEST_P(PexsiGammaOnlyTest, LCAO)
 INSTANTIATE_TEST_SUITE_P(
     DiagoTest,
     PexsiGammaOnlyTest,
-    ::testing::Values( // int nlocal, int nbands, int nb2d, int sparsity, std::string ks_solver_in, std::string hfname,
-                       // std::string sfname
-        PexsiPrepare<
-            double>(0, 0, 2, 0, "PEXSI-H-GammaOnly-Si2.dat", "PEXSI-S-GammaOnly-Si2.dat", "PEXSI-DM-GammaOnly-Si2.dat"),
-        PexsiPrepare<
-            double>(0, 0, 1, 0, "PEXSI-H-GammaOnly-Si2.dat", "PEXSI-S-GammaOnly-Si2.dat", "PEXSI-DM-GammaOnly-Si2.dat")
-
-            ));
+    ::testing::Values(
+        PexsiTestCase{2,
+                      "PEXSI-H-GammaOnly-Si2.dat",
+                      "PEXSI-S-GammaOnly-Si2.dat",
+                      "PEXSI-DM-GammaOnly-Si2.dat"},
+        PexsiTestCase{1,
+                      "PEXSI-H-GammaOnly-Si2.dat",
+                      "PEXSI-S-GammaOnly-Si2.dat",
+                      "PEXSI-DM-GammaOnly-Si2.dat"}));
 
 int main(int argc, char** argv)
 {
     MPI_Init(&argc, &argv);
-    int mypnum, dsize;
-    MPI_Comm_size(MPI_COMM_WORLD, &dsize);
-    MPI_Comm_rank(MPI_COMM_WORLD, &mypnum);
+
+    int myrank;
+    MPI_Comm_rank(MPI_COMM_WORLD, &myrank);
 
     testing::InitGoogleTest(&argc, argv);
     ::testing::TestEventListeners& listeners = ::testing::UnitTest::GetInstance()->listeners();
-    if (mypnum != 0)
+    if (myrank != 0)
     {
         delete listeners.Release(listeners.default_result_printer());
     }
-    int result = RUN_ALL_TESTS();
 
-    if (mypnum == 0 && result != 0)
+    const int result = RUN_ALL_TESTS();
+    if (myrank == 0 && result != 0)
     {
-        std::cout << "ERROR:some tests are not passed" << std::endl;
-        return result;
-    }
-    else
-    {
-        MPI_Finalize();
-        return 0;
+        std::cout << "ERROR: some tests are not passed" << std::endl;
     }
+
+    MPI_Finalize();
+    return myrank == 0 ? result : 0;
 }
 
 #endif // __PEXSI
diff --git a/source/source_io/module_json/test/CMakeLists.txt b/source/source_io/module_json/test/CMakeLists.txt
index 83b87bccc42..8998a4f1ea4 100644
--- a/source/source_io/module_json/test/CMakeLists.txt
+++ b/source/source_io/module_json/test/CMakeLists.txt
@@ -5,6 +5,6 @@ abacus_disable_feature_definitions(__EXX)
 
 AddTest(
   TARGET MODULE_IO_JSON_OUTPUT_TEST
-  LIBS parameter ${math_libs} base device cell_info json_output
+  LIBS parameter base device cell_info json_output
   SOURCES para_json_test.cpp ../para_json.cpp
 )
diff --git a/source/source_io/test/CMakeLists.txt b/source/source_io/test/CMakeLists.txt
index 1a733d9e8ea..d8fd451aa56 100644
--- a/source/source_io/test/CMakeLists.txt
+++ b/source/source_io/test/CMakeLists.txt
@@ -8,7 +8,7 @@ configure_file(INPUTs ${CMAKE_CURRENT_BINARY_DIR}/INPUTs COPYONLY)
 
 AddTest(
   TARGET MODULE_IO_input_test_para
-  LIBS parameter  ${math_libs} base device io_input
+  LIBS parameter  base device io_input
   SOURCES read_input_ptest.cpp
 )
 
@@ -19,7 +19,7 @@ add_test(NAME MODULE_IO_input_test_para_4
 
 AddTest(
   TARGET MODULE_IO_read_exit_file_test
-  LIBS parameter  ${math_libs} base device
+  LIBS parameter  base device
   SOURCES read_exit_file_test.cpp ../module_output/read_exit_file.cpp
 )
 
@@ -30,7 +30,7 @@ add_test(NAME MODULE_IO_read_exit_file_test_para_4
 
 AddTest(
   TARGET MODULE_IO_output_test
-  LIBS parameter  ${math_libs} base device
+  LIBS parameter  base device
   SOURCES output_test.cpp
 )
 
@@ -41,32 +41,32 @@ AddTest(
 
 AddTest(
   TARGET MODULE_IO_write_eig_occ_test
-  LIBS parameter  ${math_libs} base device symmetry
+  LIBS parameter  base device symmetry
   SOURCES write_eig_occ_test.cpp ../module_energy/write_eig_occ.cpp ../../source_cell/parallel_kpoints.cpp ../../source_cell/klist.cpp ../../source_cell/k_vector_utils.cpp
 		../module_output/cif_io.cpp
 )
 
 AddTest(
   TARGET MODULE_IO_cal_dos
-  LIBS parameter  ${math_libs} base device
+  LIBS parameter  base device
   SOURCES cal_dos_test.cpp ../module_dos/cal_dos.cpp
 )
 
 AddTest(
   TARGET MODULE_IO_write_dos_pw
-  LIBS parameter  ${math_libs} base device symmetry
+  LIBS parameter  base device symmetry
   SOURCES write_dos_pw_test.cpp ../module_dos/cal_dos.cpp ../module_dos/write_dos_pw.cpp ../../source_cell/parallel_kpoints.cpp ../../source_cell/klist.cpp ../module_energy/nscf_fermi_surf.cpp ../../source_cell/k_vector_utils.cpp
 )
 
 AddTest(
   TARGET MODULE_IO_print_info
-  LIBS parameter  ${math_libs} base device symmetry cell_info
+  LIBS parameter  base device symmetry cell_info
   SOURCES print_info_test.cpp ../module_output/print_info.cpp ../../source_cell/klist.cpp ../../source_cell/parallel_kpoints.cpp ../../source_cell/k_vector_utils.cpp
 )
 
 AddTest(
   TARGET MODULE_IO_single_R_test
-  LIBS parameter  ${math_libs}
+  LIBS parameter
   SOURCES single_R_io_test.cpp ../module_hs/single_R_io.cpp
 	../../source_base/global_variable.cpp
 	../../source_base/parallel_reduce.cpp
@@ -78,7 +78,7 @@ AddTest(
 
 AddTest(
   TARGET MODULE_IO_write_wfc_nao
-  LIBS parameter  ${math_libs} base psi device
+  LIBS parameter  base psi device
   SOURCES write_wfc_nao_test.cpp ../module_output/filename.cpp ../module_wf/write_wfc_nao.cpp ../../source_basis/module_ao/parallel_orbitals.cpp ../module_output/binstream.cpp
 )
 
@@ -91,62 +91,62 @@ add_test(NAME MODULE_IO_write_wfc_nao_para
 
 AddTest(
   TARGET MODULE_IO_write_orb_info
-  LIBS parameter  ${math_libs} base device cell_info
+  LIBS parameter  base device cell_info
   SOURCES write_orb_info_test.cpp ../module_output/write_orb_info.cpp
 )
 
 AddTest(
   TARGET MODULE_IO_parse_args
-  LIBS parameter  ${math_libs} base device io_input
+  LIBS parameter  base device io_input
   SOURCES parse_args_test.cpp ../parse_args.cpp ../input_help.cpp
 )
 
 AddTest(
   TARGET MODULE_IO_input_help_test
-  LIBS parameter  ${math_libs} base device io_input
+  LIBS parameter  base device io_input
   SOURCES input_help_test.cpp ../input_help.cpp
 )
 
 AddTest(
   TARGET MODULE_IO_bessel_basis_test
-  LIBS parameter  ${math_libs} base device
+  LIBS parameter  base device
   SOURCES bessel_basis_test.cpp ../module_bessel/bessel_basis.cpp
 )
 
 AddTest(
   TARGET MODULE_IO_output_log_test
-  LIBS parameter base ${math_libs} device
+  LIBS parameter base device
   SOURCES ../module_output/output_log.cpp outputlog_test.cpp ../../source_basis/module_pw/test/test_tool.cpp
 )
 
 AddTest(
   TARGET MODULE_IO_sparse_matrix_test
-  LIBS parameter  base ${math_libs} device
+  LIBS parameter  base device
   SOURCES sparse_matrix_test.cpp ../module_output/sparse_matrix.cpp
 )
 
 AddTest(
   TARGET MODULE_IO_file_reader_test
-  LIBS parameter  base ${math_libs} device
+  LIBS parameter  base device
   SOURCES file_reader_test.cpp ../module_output/file_reader.cpp
 )
 
 AddTest(
   TARGET MODULE_IO_csr_reader_test
-  LIBS parameter  base ${math_libs} device
+  LIBS parameter  base device
   SOURCES csr_reader_test.cpp ../module_output/csr_reader.cpp ../module_output/file_reader.cpp ../module_output/sparse_matrix.cpp
 )
 
 AddTest(
   TARGET MODULE_IO_read_rhog_test
-  LIBS parameter  ${math_libs} base device planewave
+  LIBS parameter  base device planewave
   SOURCES read_rhog_test.cpp ../module_chgpot/rhog_io.cpp ../module_output/binstream.cpp ../../source_basis/module_pw/test/test_tool.cpp
 )
 
 if(ENABLE_LCAO)
 AddTest(
   TARGET MODULE_IO_to_qo_test
-  LIBS parameter  base ${math_libs} device numerical_atomic_orbitals container orb
+  LIBS parameter  base device numerical_atomic_orbitals container orb
   SOURCES
   to_qo_test.cpp
   ../module_qo/to_qo_kernel.cpp
@@ -162,7 +162,7 @@ endif()
 
 AddTest(
   TARGET MODULE_IO_read_wfc_pw_test
-  LIBS parameter  base ${math_libs} device planewave
+  LIBS parameter  base device planewave
   SOURCES read_wfc_pw_test.cpp ../module_wf/read_wfc_pw.cpp ../module_output/binstream.cpp ../../source_basis/module_pw/test/test_tool.cpp
 )
 
@@ -173,7 +173,7 @@ add_test(NAME MODULE_IO_read_wfc_pw_test_parallel
 
 AddTest(
   TARGET MODULE_IO_read_wf2rho_pw_test
-  LIBS parameter base ${math_libs} device planewave psi
+  LIBS parameter base device planewave psi
   SOURCES read_wf2rho_pw_test.cpp ../module_wf/read_wfc_pw.cpp ../module_wf/read_wf2rho_pw.cpp ../module_output/binstream.cpp ../../source_basis/module_pw/test/test_tool.cpp  ../../source_estate/module_charge/charge_mpi.cpp ../module_output/filename.cpp ../module_wf/write_wfc_pw.cpp
 )
 
@@ -185,7 +185,7 @@ add_test(NAME MODULE_IO_read_wf2rho_pw_parallel
 
 AddTest(
   TARGET MODULE_IO_numerical_basis_test
-  LIBS parameter  base ${math_libs} device numerical_atomic_orbitals container orb
+  LIBS parameter  base device numerical_atomic_orbitals container orb
   SOURCES numerical_basis_test.cpp
           ../module_bessel/numerical_basis_jyjy.cpp
           ../../source_lcao/center2_orb.cpp
@@ -195,7 +195,7 @@ AddTest(
 
 AddTest(
   TARGET MODULE_IO_mulliken_test
-  LIBS parameter  base ${math_libs} device
+  LIBS parameter  base device
   SOURCES output_mulliken_test.cpp output_mulliken_mock.cpp ../module_mulliken/output_mulliken.cpp
   ../../source_cell/cell_index.cpp
   ../../source_basis/module_ao/parallel_orbitals.cpp
@@ -205,7 +205,7 @@ AddTest(
 #if(ENABLE_LCAO)
 #AddTest(
 #  TARGET MODULE_IO_read_wfc_lcao_test
-#  LIBS parameter  base ${math_libs} device
+#  LIBS parameter  base device
 #  SOURCES read_wfc_lcao_test.cpp ../read_wfc_lcao.cpp
 #)
 
@@ -218,7 +218,7 @@ AddTest(
 
 AddTest(
   TARGET MODULE_IO_cif_io_test
-  LIBS parameter base ${math_libs} device
+  LIBS parameter base device
   SOURCES cif_io_test.cpp ../module_output/cif_io.cpp
 )
 
@@ -229,7 +229,7 @@ add_test(NAME MODULE_IO_cif_io_test_parallel
 
 AddTest(
   TARGET MODULE_IO_orb_io_test
-  LIBS parameter base ${math_libs} device
+  LIBS parameter base device
   SOURCES orb_io_test.cpp ../module_output/orb_io.cpp
 )
 
@@ -240,7 +240,7 @@ add_test(NAME MODULE_IO_orb_io_test_parallel
 
 AddTest(
   TARGET MODULE_IO_write_dmk
-  LIBS parameter ${math_libs} base device cell_info
+  LIBS parameter base device cell_info
   SOURCES ../module_dm/test/write_dmk_test.cpp ../module_dm/write_dmk.cpp ../module_output/ucell_io.cpp
 )
 
@@ -252,7 +252,7 @@ add_test(
 
 AddTest(
   TARGET MODULE_IO_read_wfc_nao_test
-  LIBS parameter ${math_libs} base device
+  LIBS parameter base device
   SOURCES read_wfc_nao_test.cpp ../module_wf/read_wfc_nao.cpp ../../source_psi/psi.cpp ../../source_basis/module_ao/parallel_orbitals.cpp
 )
 
@@ -265,7 +265,7 @@ add_test(
 if(ENABLE_LCAO)
 AddTest(
   TARGET MODULE_IO_cal_pLpR_test
-  LIBS parameter base ${math_libs} device neighbor
+  LIBS parameter base device neighbor
   SOURCES
   cal_pLpR_test.cpp
   ../module_hs/cal_pLpR.cpp
@@ -286,7 +286,7 @@ AddTest(
 
 AddTest(
   TARGET MODULE_IO_write_hs_r_compat_test
-  LIBS parameter base ${math_libs} device hcontainer
+  LIBS parameter base device hcontainer
   SOURCES
   write_hs_r_compat_test.cpp
   ../module_hs/write_HS_R.cpp
@@ -306,7 +306,7 @@ endif()
 if(ENABLE_LIBRI)
 AddTest(
   TARGET MODULE_IO_restart_exx_csr_test
-  LIBS parameter base ${math_libs} device
+  LIBS parameter base device
   SOURCES
   restart_exx_csr_test.cpp
   tmp_mocks.cpp
diff --git a/source/source_io/test_serial/CMakeLists.txt b/source/source_io/test_serial/CMakeLists.txt
index 0e3488320b3..a985cc7eef3 100644
--- a/source/source_io/test_serial/CMakeLists.txt
+++ b/source/source_io/test_serial/CMakeLists.txt
@@ -26,7 +26,7 @@ add_library(
 file(COPY ${CMAKE_CURRENT_SOURCE_DIR}/support DESTINATION ${CMAKE_CURRENT_BINARY_DIR})
 AddTest(
   TARGET MODULE_IO_read_input_serial
-  LIBS parameter ${math_libs} io_input_serial 
+  LIBS parameter io_input_serial
   SOURCES read_input_test.cpp 
           ../../source_base/test/tool_quit_no_exit.cpp 
           ../../source_base/module_device/device.cpp
@@ -35,7 +35,7 @@ AddTest(
 
 AddTest(
   TARGET MODULE_IO_read_item_serial
-  LIBS parameter ${math_libs} base device io_input_serial 
+  LIBS parameter base device io_input_serial
   SOURCES read_input_item_test.cpp
 )
 
@@ -46,18 +46,18 @@ AddTest(
 
 AddTest(
   TARGET MODULE_IO_rho_io
-  LIBS parameter ${math_libs} base device cell_info 
+  LIBS parameter base device cell_info
   SOURCES rho_io_test.cpp ../module_output/read_cube.cpp ../module_output/write_cube.cpp
 )
 
 AddTest(
   TARGET MODULE_IO_write_bands
-  LIBS parameter ${math_libs} base device
+  LIBS parameter base device
   SOURCES write_bands_test.cpp ../module_energy/write_bands.cpp
 )
 
 AddTest(
   TARGET MODULE_IO_system_variable_test
-  LIBS parameter ${math_libs} base device io_input_serial 
+  LIBS parameter base device io_input_serial
   SOURCES io_system_variable_test.cpp
 )
diff --git a/source/source_lcao/module_deepks/test/CMakeLists.txt b/source/source_lcao/module_deepks/test/CMakeLists.txt
index 1a382b9c745..deed5f16de2 100644
--- a/source/source_lcao/module_deepks/test/CMakeLists.txt
+++ b/source/source_lcao/module_deepks/test/CMakeLists.txt
@@ -67,6 +67,7 @@ set(DEEPKS_UNIT_COMMON_SOURCES
 )
 
 add_library(deepks_unit_support OBJECT ${DEEPKS_UNIT_COMMON_SOURCES})
+target_link_libraries(deepks_unit_support PRIVATE GTest::gtest)
 
 if(ENABLE_COVERAGE)
   add_coverage(deepks_unit_support)
@@ -86,7 +87,7 @@ set(DEEPKS_UNIT_LIBS
     gint
     numerical_atomic_orbitals
     symmetry
-    ${math_libs}
+    ${TORCH_LIBRARIES}
 )
 
 set(DEEPKS_UNIT_PHIALPHA_SOURCES
diff --git a/source/source_lcao/module_deltaspin/test/CMakeLists.txt b/source/source_lcao/module_deltaspin/test/CMakeLists.txt
index 038990ad669..c47869123a5 100644
--- a/source/source_lcao/module_deltaspin/test/CMakeLists.txt
+++ b/source/source_lcao/module_deltaspin/test/CMakeLists.txt
@@ -4,14 +4,14 @@ if(ENABLE_LCAO)
 
 AddTest(
   TARGET MODULE_LCAO_deltaspin_basic_func_test
-  LIBS ${math_libs} base device parameter
+  LIBS base device parameter
   SOURCES basic_test.cpp
     ../basic_funcs.cpp
 )
 
 AddTest(
   TARGET MODULE_LCAO_deltaspin_spin_constrain_test
-  LIBS ${math_libs} base device parameter
+  LIBS base device parameter
   SOURCES spin_constrain_test.cpp
     ../spin_constrain.cpp
     ../../../source_basis/module_ao/parallel_orbitals.cpp
@@ -19,7 +19,7 @@ AddTest(
 
 AddTest(
   TARGET MODULE_LCAO_deltaspin_template_helpers
-  LIBS ${math_libs} base device parameter
+  LIBS base device parameter
   SOURCES template_helpers_test.cpp
     ../spin_constrain.cpp
     ../template_helpers.cpp
@@ -27,13 +27,13 @@ AddTest(
 
 AddTest(
   TARGET deltaspin_pw_test
-  LIBS ${math_libs} base device parameter
+  LIBS base device parameter
   SOURCES deltaspin_pw_test.cpp
 )
 
 AddTest(
   TARGET deltaspin_core_test
-  LIBS ${math_libs} base device
+  LIBS base device
   SOURCES deltaspin_core_test.cpp
 )
 
diff --git a/source/source_lcao/module_dftu/test/CMakeLists.txt b/source/source_lcao/module_dftu/test/CMakeLists.txt
index 802b35537dd..de94b196903 100644
--- a/source/source_lcao/module_dftu/test/CMakeLists.txt
+++ b/source/source_lcao/module_dftu/test/CMakeLists.txt
@@ -2,18 +2,18 @@ abacus_disable_feature_definitions(__CUDA)
 
 AddTest(
   TARGET dftu_pw_test
-  LIBS ${math_libs} base device parameter
+  LIBS base device parameter
   SOURCES dftu_pw_test.cpp
 )
 
 AddTest(
   TARGET dftu_core_test
-  LIBS ${math_libs} base device
+  LIBS base device
   SOURCES dftu_core_test.cpp
 )
 
 AddTest(
   TARGET dftu_operator_test
-  LIBS ${math_libs} base device
+  LIBS base device
   SOURCES dftu_operator_test.cpp
 )
diff --git a/source/source_lcao/module_gint/test/CMakeLists.txt b/source/source_lcao/module_gint/test/CMakeLists.txt
index 87a547d7b43..a72aef496db 100644
--- a/source/source_lcao/module_gint/test/CMakeLists.txt
+++ b/source/source_lcao/module_gint/test/CMakeLists.txt
@@ -8,7 +8,7 @@ if(ENABLE_LCAO)
 
 AddTest(
   TARGET MODULE_LCAO_gint_common_test
-  LIBS parameter ${math_libs} psi base device
+  LIBS parameter psi base device
   SOURCES test_gint_common.cpp
     tmp_mocks.cpp
     ../gint_common.cpp
@@ -20,7 +20,7 @@ AddTest(
 
 AddTest(
   TARGET MODULE_LCAO_gint_precision_test
-  LIBS parameter ${math_libs} base device
+  LIBS parameter base device
   SOURCES test_gint_precision.cpp
     tmp_mocks.cpp
 )
diff --git a/source/source_lcao/module_hcontainer/test/CMakeLists.txt b/source/source_lcao/module_hcontainer/test/CMakeLists.txt
index 35d7eb5a7d3..2b6d225fbbe 100644
--- a/source/source_lcao/module_hcontainer/test/CMakeLists.txt
+++ b/source/source_lcao/module_hcontainer/test/CMakeLists.txt
@@ -2,35 +2,35 @@
 if(ENABLE_LCAO)
 AddTest(
   TARGET MODULE_LCAO_hcontainer_test
-  LIBS parameter ${math_libs} psi base device
+  LIBS parameter psi base device
   SOURCES test_hcontainer.cpp ../base_matrix.cpp ../hcontainer.cpp ../atom_pair.cpp  
   ../../../source_basis/module_ao/parallel_orbitals.cpp tmp_mocks.cpp
 )
 
 AddTest(
   TARGET MODULE_LCAO_hcontainer_complex_test
-  LIBS parameter ${math_libs} psi base device
+  LIBS parameter psi base device
   SOURCES test_hcontainer_complex.cpp ../base_matrix.cpp ../hcontainer.cpp ../atom_pair.cpp  
   ../../../source_basis/module_ao/parallel_orbitals.cpp tmp_mocks.cpp
 )
 
 AddTest(
   TARGET MODULE_LCAO_hcontainer_cost_test
-  LIBS parameter ${math_libs} psi base device
+  LIBS parameter psi base device
   SOURCES test_hcontainer_time.cpp ../base_matrix.cpp ../hcontainer.cpp ../atom_pair.cpp  
   ../../../source_basis/module_ao/parallel_orbitals.cpp tmp_mocks.cpp
 )
 
 AddTest(
   TARGET MODULE_LCAO_hcontainer_folding_test
-  LIBS parameter ${math_libs} psi base device
+  LIBS parameter psi base device
   SOURCES test_func_folding.cpp ../base_matrix.cpp ../hcontainer.cpp ../atom_pair.cpp  
   ../func_folding.cpp ../../../source_basis/module_ao/parallel_orbitals.cpp tmp_mocks.cpp
 )
 
 AddTest(
   TARGET MODULE_LCAO_hcontainer_transfer_test
-  LIBS parameter ${math_libs} psi base device
+  LIBS parameter psi base device
   SOURCES test_transfer.cpp ../func_transfer.cpp ../base_matrix.cpp ../hcontainer.cpp ../atom_pair.cpp  
   ../transfer.cpp ../../../source_basis/module_ao/parallel_orbitals.cpp tmp_mocks.cpp
 )
@@ -44,7 +44,7 @@ add_test(NAME MODULE_LCAO_hcontainer_para_test
 
 AddTest(
   TARGET MODULE_LCAO_hcontainer_output_test
-  LIBS parameter base ${math_libs} device
+  LIBS parameter base device
   SOURCES test_hcontainer_output.cpp
     tmp_mocks.cpp
     ../output_hcontainer.cpp
diff --git a/source/source_lcao/module_lr/ao_to_mo_transformer/test/CMakeLists.txt b/source/source_lcao/module_lr/ao_to_mo_transformer/test/CMakeLists.txt
index ef1e405fdcb..fe0f12cc700 100644
--- a/source/source_lcao/module_lr/ao_to_mo_transformer/test/CMakeLists.txt
+++ b/source/source_lcao/module_lr/ao_to_mo_transformer/test/CMakeLists.txt
@@ -1,6 +1,6 @@
 abacus_disable_feature_definitions(USE_LIBXC)
 AddTest(
   TARGET MODULE_LR_ao_to_mo_test
-  LIBS parameter base ${math_libs} container device psi 
+  LIBS parameter base container device psi
   SOURCES ao_to_mo_test.cpp ../../utils/lr_util.cpp ../ao_to_mo_parallel.cpp ../ao_to_mo_serial.cpp
 )
\ No newline at end of file
diff --git a/source/source_lcao/module_lr/dm_trans/test/CMakeLists.txt b/source/source_lcao/module_lr/dm_trans/test/CMakeLists.txt
index 380fc48336b..d89d366b1c5 100644
--- a/source/source_lcao/module_lr/dm_trans/test/CMakeLists.txt
+++ b/source/source_lcao/module_lr/dm_trans/test/CMakeLists.txt
@@ -1,7 +1,7 @@
 abacus_disable_feature_definitions(USE_LIBXC)
 AddTest(
   TARGET MODULE_LR_dm_trans_test
-  LIBS parameter psi base ${math_libs} device container
+  LIBS parameter psi base device container
   SOURCES dm_trans_test.cpp ../../utils/lr_util.cpp ../dm_trans_parallel.cpp ../dm_trans_serial.cpp
   # ../../../source_base/module_container/ATen/core/tensor.cpp
   # ../../../source_base/module_container/ATen/core/tensor_shape.cpp
diff --git a/source/source_lcao/module_lr/ri_benchmark/test/CMakeLists.txt b/source/source_lcao/module_lr/ri_benchmark/test/CMakeLists.txt
index 51ccc5b3976..d885e3ddea2 100644
--- a/source/source_lcao/module_lr/ri_benchmark/test/CMakeLists.txt
+++ b/source/source_lcao/module_lr/ri_benchmark/test/CMakeLists.txt
@@ -1,7 +1,7 @@
 if (ENABLE_LIBRI)
   AddTest(
     TARGET MODULE_LR_ri_benchmark_test
-    LIBS psi base ${math_libs} device container parameter
+    LIBS psi base device container parameter
     SOURCES ri_benchmark_test.cpp
   )
 endif()
\ No newline at end of file
diff --git a/source/source_lcao/module_lr/utils/test/CMakeLists.txt b/source/source_lcao/module_lr/utils/test/CMakeLists.txt
index 2ce675b9c05..30beb2d88a5 100644
--- a/source/source_lcao/module_lr/utils/test/CMakeLists.txt
+++ b/source/source_lcao/module_lr/utils/test/CMakeLists.txt
@@ -1,13 +1,13 @@
 abacus_disable_feature_definitions(USE_LIBXC)
 AddTest(
   TARGET MODULE_LR_lr_util_phys_test
-  LIBS parameter base ${math_libs} device container planewave #for FFT
+  LIBS parameter base device container planewave #for FFT
   SOURCES lr_util_physics_test.cpp  ../lr_util.cpp
   ../../../../source_io/module_output/orb_io.cpp
 )
 
 AddTest(
   TARGET MODULE_LR_lr_util_algo_test
-  LIBS parameter base ${math_libs} device psi container planewave #for FFT
+  LIBS parameter base device psi container planewave #for FFT
   SOURCES lr_util_algorithms_test.cpp ../lr_util.cpp 
 )
\ No newline at end of file
diff --git a/source/source_lcao/module_operator_lcao/test/CMakeLists.txt b/source/source_lcao/module_operator_lcao/test/CMakeLists.txt
index b6ccf0632b7..86c67273598 100644
--- a/source/source_lcao/module_operator_lcao/test/CMakeLists.txt
+++ b/source/source_lcao/module_operator_lcao/test/CMakeLists.txt
@@ -3,7 +3,7 @@ abacus_disable_feature_definitions(USE_NEW_TWO_CENTER)
 
 AddTest(
   TARGET MODULE_LCAO_operator_overlap_test
-  LIBS parameter ${math_libs} psi base device container
+  LIBS parameter psi base device container
   SOURCES test_overlap.cpp ../overlap.cpp ../operator_force_stress_utils.cpp ../../module_hcontainer/func_folding.cpp
   ../../module_hcontainer/base_matrix.cpp ../../module_hcontainer/hcontainer.cpp ../../module_hcontainer/atom_pair.cpp
   ../../module_hcontainer/func_transfer.cpp ../../module_hcontainer/output_hcontainer.cpp ../../module_hcontainer/transfer.cpp
@@ -16,7 +16,7 @@ AddTest(
 
 AddTest(
   TARGET MODULE_LCAO_operator_overlap_serial_test
-  LIBS parameter ${math_libs} psi base device container
+  LIBS parameter psi base device container
   SOURCES test_overlap_serial.cpp ../overlap.cpp ../operator_force_stress_utils.cpp ../../module_hcontainer/func_folding.cpp
   ../../module_hcontainer/base_matrix.cpp ../../module_hcontainer/hcontainer.cpp ../../module_hcontainer/atom_pair.cpp
   ../../module_hcontainer/func_transfer.cpp ../../module_hcontainer/output_hcontainer.cpp ../../module_hcontainer/transfer.cpp
@@ -29,7 +29,7 @@ AddTest(
 
 AddTest(
   TARGET MODULE_LCAO_operator_overlap_cd_test
-  LIBS parameter ${math_libs} psi base device container
+  LIBS parameter psi base device container
   SOURCES test_overlap_cd.cpp ../overlap.cpp ../operator_force_stress_utils.cpp ../../module_hcontainer/func_folding.cpp
   ../../module_hcontainer/base_matrix.cpp ../../module_hcontainer/hcontainer.cpp ../../module_hcontainer/atom_pair.cpp
   ../../module_hcontainer/func_transfer.cpp ../../module_hcontainer/output_hcontainer.cpp ../../module_hcontainer/transfer.cpp
@@ -42,7 +42,7 @@ AddTest(
 
 AddTest(
   TARGET MODULE_LCAO_operator_ekinetic_test
-  LIBS parameter ${math_libs} psi base device container
+  LIBS parameter psi base device container
   SOURCES test_ekinetic.cpp ../ekinetic.cpp ../operator_force_stress_utils.cpp ../../module_hcontainer/func_folding.cpp
   ../../module_hcontainer/base_matrix.cpp ../../module_hcontainer/hcontainer.cpp ../../module_hcontainer/atom_pair.cpp
   ../../../source_basis/module_ao/parallel_orbitals.cpp
@@ -52,7 +52,7 @@ AddTest(
 
 AddTest(
   TARGET MODULE_LCAO_operator_ekinetic_serial_test
-  LIBS parameter ${math_libs} psi base device container
+  LIBS parameter psi base device container
   SOURCES test_ekinetic_serial.cpp ../ekinetic.cpp ../operator_force_stress_utils.cpp ../../module_hcontainer/func_folding.cpp
   ../../module_hcontainer/base_matrix.cpp ../../module_hcontainer/hcontainer.cpp ../../module_hcontainer/atom_pair.cpp
   ../../../source_basis/module_ao/parallel_orbitals.cpp
@@ -62,7 +62,7 @@ AddTest(
 
 AddTest(
   TARGET MODULE_LCAO_operator_nonlocal_test
-  LIBS parameter ${math_libs} psi base device container
+  LIBS parameter psi base device container
   SOURCES test_nonlocal.cpp ../nonlocal.cpp ../operator_force_stress_utils.cpp ../../module_hcontainer/func_folding.cpp
   ../../module_hcontainer/base_matrix.cpp ../../module_hcontainer/hcontainer.cpp ../../module_hcontainer/atom_pair.cpp
   ../../../source_basis/module_ao/parallel_orbitals.cpp
@@ -72,7 +72,7 @@ AddTest(
 
 AddTest(
   TARGET MODULE_LCAO_operator_T_NL_cd_test
-  LIBS parameter ${math_libs} psi base device container
+  LIBS parameter psi base device container
   SOURCES test_T_NL_cd.cpp ../nonlocal.cpp ../ekinetic.cpp ../operator_force_stress_utils.cpp ../../module_hcontainer/func_folding.cpp
   ../../module_hcontainer/base_matrix.cpp ../../module_hcontainer/hcontainer.cpp ../../module_hcontainer/atom_pair.cpp
   ../../../source_basis/module_ao/parallel_orbitals.cpp
@@ -82,7 +82,7 @@ AddTest(
 
 AddTest(
   TARGET MODULE_LCAO_operator_dftu_test
-  LIBS parameter ${math_libs} psi base device container
+  LIBS parameter psi base device container
   SOURCES test_dftu.cpp ../dftu_lcao.cpp ../../module_hcontainer/func_folding.cpp
   ../../module_hcontainer/base_matrix.cpp ../../module_hcontainer/hcontainer.cpp ../../module_hcontainer/atom_pair.cpp
   ../../../source_basis/module_ao/parallel_orbitals.cpp
diff --git a/source/source_lcao/module_ri/CMakeLists.txt b/source/source_lcao/module_ri/CMakeLists.txt
index ec1344b1d58..ffd995c3d17 100644
--- a/source/source_lcao/module_ri/CMakeLists.txt
+++ b/source/source_lcao/module_ri/CMakeLists.txt
@@ -1,7 +1,7 @@
 if (ENABLE_LIBRI)
 
   add_subdirectory(module_exx_symmetry)
-  
+
   list(APPEND objects
         Matrix_Orbs11.cpp
         Matrix_Orbs21.cpp
@@ -29,7 +29,7 @@ if (ENABLE_LIBRI)
       OBJECT
       ${objects}
   )
-  
+
   if(BUILD_TESTING)
     if(ENABLE_MPI)
       add_subdirectory(test)
diff --git a/source/source_lcao/module_ri/module_exx_symmetry/CMakeLists.txt b/source/source_lcao/module_ri/module_exx_symmetry/CMakeLists.txt
index b66e7f5c7ae..a7f4fde8ba8 100644
--- a/source/source_lcao/module_ri/module_exx_symmetry/CMakeLists.txt
+++ b/source/source_lcao/module_ri/module_exx_symmetry/CMakeLists.txt
@@ -14,7 +14,7 @@ if (ENABLE_LIBRI)
     if(BUILD_TESTING)
         add_subdirectory(test)
     endif()
-    
+
     if(ENABLE_COVERAGE)
         add_coverage(module_exx_symmetry)
     endif()
diff --git a/source/source_lcao/module_ri/module_exx_symmetry/test/CMakeLists.txt b/source/source_lcao/module_ri/module_exx_symmetry/test/CMakeLists.txt
index 4a1c95167b1..767dcf6cb0a 100644
--- a/source/source_lcao/module_ri/module_exx_symmetry/test/CMakeLists.txt
+++ b/source/source_lcao/module_ri/module_exx_symmetry/test/CMakeLists.txt
@@ -3,7 +3,7 @@ abacus_disable_feature_definitions(__CUDA)
 abacus_disable_feature_definitions(__ROCM)
 AddTest(
   TARGET MODULE_RI_EXX_SYMMETRY_rotation
-  LIBS base ${math_libs} device symmetry neighbor parameter
+  LIBS base device symmetry neighbor parameter
   SOURCES symmetry_rotation_test.cpp ../symmetry_rotation.cpp ../symmetry_rotation_output.cpp ../irreducible_sector.cpp ../irreducible_sector_bvk.cpp
   ../../../../source_basis/module_ao/parallel_orbitals.cpp
 
diff --git a/source/source_lcao/module_ri/test/CMakeLists.txt b/source/source_lcao/module_ri/test/CMakeLists.txt
index d1ff566f461..23b2d816fca 100644
--- a/source/source_lcao/module_ri/test/CMakeLists.txt
+++ b/source/source_lcao/module_ri/test/CMakeLists.txt
@@ -3,12 +3,12 @@ abacus_disable_feature_definitions(__CUDA)
 abacus_disable_feature_definitions(__ROCM)
 AddTest(
   TARGET MODULE_RI_dm_mixing_test
-  LIBS parameter base ${math_libs} device
+  LIBS parameter base device
   SOURCES dm_mixing_test.cpp ../Mix_DMk_2D.cpp
 )
 AddTest(
   TARGET MODULE_RI_ri_cv_io_test
-  LIBS base ${math_libs} device parameter
+  LIBS base device parameter
   SOURCES ri_cv_io_test.cpp
 )
 AddTest(
diff --git a/source/source_lcao/module_rt/test/CMakeLists.txt b/source/source_lcao/module_rt/test/CMakeLists.txt
index 7a2fb16c08d..f624424e8c5 100644
--- a/source/source_lcao/module_rt/test/CMakeLists.txt
+++ b/source/source_lcao/module_rt/test/CMakeLists.txt
@@ -4,36 +4,36 @@ target_link_libraries(tddft_test_lib PRIVATE Threads::Threads GTest::gtest_main
 
 AddTest(
   TARGET MODULE_LCAO_tddft_middle_hamilt_test
-  LIBS parameter ${math_libs} base device tddft_test_lib  
+  LIBS parameter base device tddft_test_lib
   SOURCES middle_hamilt_test.cpp ../middle_hamilt.cpp 
 )
 
 AddTest(
   TARGET MODULE_LCAO_tddft_band_energy_test
-  LIBS parameter ${math_libs} base device tddft_test_lib  
+  LIBS parameter base device tddft_test_lib
   SOURCES band_energy_test.cpp ../band_energy.cpp ../../../source_basis/module_ao/parallel_orbitals.cpp
 )
 
 AddTest(
   TARGET MODULE_LCAO_tddft_norm_psi_test
-  LIBS parameter ${math_libs} base device tddft_test_lib  
+  LIBS parameter base device tddft_test_lib
   SOURCES norm_psi_test.cpp ../norm_psi.cpp 
 )
 
 AddTest(
   TARGET MODULE_LCAO_tddft_upsi_test
-  LIBS parameter ${math_libs} base device tddft_test_lib  
+  LIBS parameter base device tddft_test_lib
   SOURCES upsi_test1.cpp upsi_test2.cpp upsi_test3.cpp ../upsi.cpp 
 )
 
 AddTest(
   TARGET MODULE_LCAO_tddft_propagator_test
-  LIBS parameter ${math_libs} base device tddft_test_lib  
+  LIBS parameter base device tddft_test_lib
   SOURCES propagator_test1.cpp propagator_test2.cpp propagator_test3.cpp ../propagator.cpp ../propagator_cn2.cpp ../propagator_taylor.cpp ../propagator_etrs.cpp
 )
 
 AddTest(
   TARGET MODULE_LCAO_tddft_snap_psibeta_half_test
-  LIBS parameter ${math_libs} base device orb numerical_atomic_orbitals tddft_test_lib
+  LIBS parameter base device orb numerical_atomic_orbitals tddft_test_lib
   SOURCES snap_psibeta_half_tddft_test.cpp ../snap_projector_half_tddft.cpp ../snap_psibeta_half_tddft.cpp
 )
diff --git a/source/source_lcao/test/CMakeLists.txt b/source/source_lcao/test/CMakeLists.txt
index 12fd83b912f..563ad619140 100644
--- a/source/source_lcao/test/CMakeLists.txt
+++ b/source/source_lcao/test/CMakeLists.txt
@@ -5,7 +5,7 @@ abacus_disable_feature_definitions(__ROCM)
 if(ENABLE_LCAO)
 AddTest(
   TARGET MODULE_LCAO_init_dm_from_file_test
-  LIBS parameter ${math_libs} base device
+  LIBS parameter base device
   SOURCES test_init_dm_from_file.cpp tmp_mocks.cpp
     ${ABACUS_SOURCE_DIR}/source_estate/module_dm/density_matrix.cpp
     ${ABACUS_SOURCE_DIR}/source_estate/module_dm/density_matrix_io.cpp
@@ -28,7 +28,7 @@ AddTest(
 
 AddTest(
   TARGET MODULE_LCAO_output_hcontainer_consistency_test
-  LIBS parameter ${math_libs} base device
+  LIBS parameter base device
   SOURCES test_output_hcontainer_consistency.cpp tmp_mocks.cpp
     ${ABACUS_SOURCE_DIR}/source_lcao/module_hcontainer/base_matrix.cpp
     ${ABACUS_SOURCE_DIR}/source_lcao/module_hcontainer/hcontainer.cpp
@@ -47,7 +47,7 @@ AddTest(
 
 AddTest(
   TARGET MODULE_LCAO_init_chg_hr_error_test
-  LIBS parameter ${math_libs} base device
+  LIBS parameter base device
   SOURCES test_init_chg_hr_error.cpp
 )
 endif()
diff --git a/source/source_md/test/CMakeLists.txt b/source/source_md/test/CMakeLists.txt
index d01eb92d240..735e84f7973 100644
--- a/source/source_md/test/CMakeLists.txt
+++ b/source/source_md/test/CMakeLists.txt
@@ -67,21 +67,21 @@ list(APPEND depend_files
 
 AddTest(
   TARGET MODULE_MD_LJ_pot
-  LIBS parameter ${math_libs} psi device
+  LIBS parameter psi device
   SOURCES lj_pot_test.cpp
   ${depend_files}
 )
 
 AddTest(
   TARGET MODULE_MD_func
-  LIBS parameter ${math_libs} psi device
+  LIBS parameter psi device
   SOURCES md_func_test.cpp
   ${depend_files}
 )
 
 AddTest(
   TARGET MODULE_MD_fire
-  LIBS parameter ${math_libs} psi device
+  LIBS parameter psi device
   SOURCES fire_test.cpp
   ../md_base.cpp
   ../fire.cpp
@@ -90,7 +90,7 @@ AddTest(
 
 AddTest(
   TARGET MODULE_MD_verlet
-  LIBS parameter ${math_libs} psi device
+  LIBS parameter psi device
   SOURCES verlet_test.cpp
   ../md_base.cpp
   ../verlet.cpp
@@ -99,7 +99,7 @@ AddTest(
 
 AddTest(
   TARGET MODULE_MD_nhc
-  LIBS parameter ${math_libs} psi device
+  LIBS parameter psi device
   SOURCES nhchain_test.cpp
   ../md_base.cpp
   ../nhchain.cpp
@@ -109,7 +109,7 @@ AddTest(
 
 AddTest(
   TARGET MODULE_MD_msst
-  LIBS parameter ${math_libs} psi device
+  LIBS parameter psi device
   SOURCES msst_test.cpp
   ../md_base.cpp
   ../msst.cpp
@@ -120,7 +120,7 @@ AddTest(
 
 AddTest(
   TARGET MODULE_MD_lgv
-  LIBS parameter ${math_libs} psi device
+  LIBS parameter psi device
   SOURCES langevin_test.cpp
   ../md_base.cpp
   ../langevin.cpp
diff --git a/source/source_psi/test/CMakeLists.txt b/source/source_psi/test/CMakeLists.txt
index e0e292da261..63af5799e1a 100644
--- a/source/source_psi/test/CMakeLists.txt
+++ b/source/source_psi/test/CMakeLists.txt
@@ -1,6 +1,6 @@
 AddTest(
     TARGET MODULE_PSI_Unittests
-    LIBS parameter ${math_libs} base device 
+    LIBS parameter base device
     SOURCES 
         psi_test.cpp
         ../psi.cpp 
@@ -9,7 +9,7 @@ AddTest(
 if(ENABLE_LCAO)
 AddTest(
     TARGET MODULE_PSI_initializer_unit_test
-    LIBS parameter ${math_libs} base device psi psi_initializer planewave 
+    LIBS parameter base device psi psi_initializer planewave
     SOURCES
         psi_initializer_unit_test.cpp
         ../../source_pw/module_pwdft/soc.cpp
diff --git a/source/source_pw/module_pwdft/kernels/test/CMakeLists.txt b/source/source_pw/module_pwdft/kernels/test/CMakeLists.txt
index 0a32a49c015..a864c632171 100644
--- a/source/source_pw/module_pwdft/kernels/test/CMakeLists.txt
+++ b/source/source_pw/module_pwdft/kernels/test/CMakeLists.txt
@@ -4,7 +4,7 @@ abacus_disable_feature_definitions(__CUDA)
 
 AddTest(
     TARGET MODULE_PW_Hamilt_Kernels_UTs
-    LIBS parameter ${math_libs} device base container
+    LIBS parameter device base container
     SOURCES ekinetic_op_test.cpp nonlocal_op_test.cpp veff_op_test.cpp meta_op_test.cpp
     force_op_test.cpp stress_op_test.cpp wf_op_test.cpp vnl_op_test.cpp
     stress_op_mgga_test.cpp
@@ -12,6 +12,6 @@ AddTest(
 
 AddTest(
     TARGET onsite_op_test
-    LIBS parameter ${math_libs} device base container
+    LIBS parameter device base container
     SOURCES onsite_op_test.cpp
 )
diff --git a/source/source_pw/module_pwdft/test/CMakeLists.txt b/source/source_pw/module_pwdft/test/CMakeLists.txt
index 2fd75206e13..7e4c64db0c3 100644
--- a/source/source_pw/module_pwdft/test/CMakeLists.txt
+++ b/source/source_pw/module_pwdft/test/CMakeLists.txt
@@ -5,7 +5,7 @@ abacus_disable_feature_definitions(__EXX)
 
 AddTest(
   TARGET MODULE_PW_pwdft_soc
-  LIBS parameter  ${math_libs}
+  LIBS parameter
   SOURCES soc_test.cpp ../soc.cpp
   	../../../source_base/global_variable.cpp
   	../../../source_base/global_function.cpp
@@ -24,13 +24,13 @@ AddTest(
 
 AddTest(
 	TARGET MODULE_PW_radial_proj_test
-	LIBS parameter  base device ${math_libs}
+	LIBS parameter  base device
 	SOURCES radial_proj_test.cpp ../radial_proj.cpp
 )
 
 AddTest(
 	TARGET MODULE_PW_structure_factor_test
-	LIBS parameter ${math_libs} base device planewave
+	LIBS parameter base device planewave
 	SOURCES structure_factor_test.cpp ../structure_factor.cpp ../parallel_grid.cpp
 	../../../source_cell/unitcell.cpp
 
diff --git a/source/source_pw/module_stodft/test/CMakeLists.txt b/source/source_pw/module_stodft/test/CMakeLists.txt
index c5e07e626ed..a83352348c1 100644
--- a/source/source_pw/module_stodft/test/CMakeLists.txt
+++ b/source/source_pw/module_stodft/test/CMakeLists.txt
@@ -2,12 +2,12 @@ abacus_disable_feature_definitions(__MPI)
 
 AddTest(
   TARGET MODULE_PW_Sto_Tool_UTs
-  LIBS parameter ${math_libs} psi base device 
+  LIBS parameter psi base device
   SOURCES ../sto_tool.cpp test_sto_tool.cpp
 )
 
 AddTest(
   TARGET MODULE_PW_Sto_Hamilt_UTs
-  LIBS parameter ${math_libs} psi base device planewave_serial 
+  LIBS parameter psi base device planewave_serial
   SOURCES ../hamilt_sdft_pw.cpp test_hamilt_sto.cpp ../../../source_hamilt/operator.cpp
 )
\ No newline at end of file
diff --git a/source/source_relax/CMakeLists.txt b/source/source_relax/CMakeLists.txt
index bce15417a9b..9e7ef96b0e2 100644
--- a/source/source_relax/CMakeLists.txt
+++ b/source/source_relax/CMakeLists.txt
@@ -29,5 +29,5 @@ if(BUILD_TESTING)
   if(ENABLE_MPI)
     add_subdirectory(test)
   endif()
-   
+
 endif()
diff --git a/source/source_relax/test/CMakeLists.txt b/source/source_relax/test/CMakeLists.txt
index 7c56c67838c..2262fefb419 100644
--- a/source/source_relax/test/CMakeLists.txt
+++ b/source/source_relax/test/CMakeLists.txt
@@ -8,7 +8,7 @@ install(DIRECTORY support DESTINATION ${CMAKE_CURRENT_BINARY_DIR})
 
 AddTest(
   TARGET MODULE_RELAX_relax_new_line_search
-  LIBS parameter 
+  LIBS parameter
   SOURCES line_search_test.cpp ../line_search.cpp ../../source_base/global_variable.cpp ../../source_base/global_file.cpp ../../source_base/global_function.cpp ../../source_base/memory_recorder.cpp ../../source_base/timer.cpp ../../source_base/tool_quit.cpp
 )
 
@@ -20,7 +20,7 @@ AddTest(
     ../../source_base/complexarray.cpp ../../source_base/tool_quit.cpp ../../source_base/realarray.cpp
     ../../source_base/module_external/blas_connector_base.cpp ../../source_base/module_external/blas_connector_vector.cpp ../../source_base/module_external/blas_connector_matrix.cpp
     ../../source_cell/update_cell.cpp ../../source_cell/print_cell.cpp  ../../source_cell/bcast_cell.cpp ../../source_base/output.cpp
-    LIBS parameter ${math_libs} 
+    LIBS parameter
 )
 
 list(APPEND cell_source_files
@@ -30,19 +30,19 @@ list(APPEND cell_source_files
 )
 AddTest(
   TARGET MODULE_RELAX_lattice_change_methods_test
-  LIBS parameter ${math_libs} base device
+  LIBS parameter base device
   SOURCES lattice_change_methods_test.cpp ../lattice_change_methods.cpp ../lattice_change_basic.cpp ../relax_data.cpp mock_remake_cell.cpp
 )
 
 AddTest(
   TARGET MODULE_RELAX_lattice_change_basic_test
-  LIBS parameter ${math_libs} base device
+  LIBS parameter base device
   SOURCES lattice_change_basic_test.cpp ../lattice_change_basic.cpp ../relax_data.cpp mock_remake_cell.cpp
 )
 
 AddTest(
   TARGET MODULE_RELAX_lattice_change_cg_test
-  LIBS parameter ${math_libs} base device
+  LIBS parameter base device
   SOURCES lattice_change_cg_test.cpp
           ../lattice_change_cg.cpp
           ../lattice_change_basic.cpp
@@ -54,7 +54,7 @@ AddTest(
 
 AddTest(
   TARGET MODULE_RELAX_bfgs_basic_test
-  LIBS parameter ${math_libs} base device symmetry
+  LIBS parameter base device symmetry
   SOURCES bfgs_basic_test.cpp ../bfgs_basic.cpp ../relax_data.cpp ../ions_move_basic.cpp
           ../../source_io/module_output/orb_io.cpp
           ${cell_source_files}
@@ -63,19 +63,19 @@ AddTest(
 
 AddTest(
   TARGET MODULE_RELAX_bfgs_test
-  LIBS parameter ${math_libs} base device 
+  LIBS parameter base device
   SOURCES bfgs_test.cpp ../ions_move_bfgs2.cpp ../ions_move_basic.cpp ../matrix_methods.cpp ../relax_data.cpp ${cell_source_files}
 )
 
 AddTest(
   TARGET MODULE_RELAX_ions_move_basic_test
-  LIBS parameter ${math_libs} base device 
+  LIBS parameter base device
   SOURCES ions_move_basic_test.cpp ../ions_move_basic.cpp ../relax_data.cpp ${cell_source_files}
 )
 
 AddTest(
   TARGET MODULE_RELAX_ions_move_bfgs_test
-  LIBS parameter ${math_libs} base device 
+  LIBS parameter base device
   SOURCES ions_move_bfgs_test.cpp 
           ../ions_move_bfgs.cpp 
           ../ions_move_basic.cpp 
@@ -87,7 +87,7 @@ AddTest(
 
 AddTest(
   TARGET MODULE_RELAX_ions_move_methods_test
-  LIBS parameter ${math_libs} base device
+  LIBS parameter base device
   SOURCES ions_move_methods_test.cpp
           ../ions_move_methods.cpp
           ../ions_move_bfgs.cpp
@@ -107,7 +107,7 @@ AddTest(
 
 AddTest(
   TARGET MODULE_RELAX_ions_move_cg_test
-  LIBS parameter ${math_libs} base device 
+  LIBS parameter base device
   SOURCES ions_move_cg_test.cpp 
           ../ions_move_cg.cpp 
           ../cg_base.cpp
@@ -119,6 +119,6 @@ AddTest(
 
 AddTest(
   TARGET MODULE_RELAX_ions_move_sd_test
-  LIBS parameter ${math_libs} base device 
+  LIBS parameter base device
   SOURCES ions_move_sd_test.cpp ../ions_move_sd.cpp ../ions_move_basic.cpp ../relax_data.cpp ${cell_source_files}
 )