merge

Author: Qianruipku

.github/workflows/test.yml

@@ -33,13 +33,16 @@ jobs:
         run: |
           cmake -B build -DBUILD_TESTING=ON -DENABLE_DEEPKS=ON -DENABLE_MLKEDF=ON -DENABLE_LIBXC=ON -DENABLE_LIBRI=ON -DENABLE_PAW=ON -DENABLE_GOOGLEBENCH=ON -DENABLE_RAPIDJSON=ON  -DCMAKE_EXPORT_COMPILE_COMMANDS=1
 
-      - uses: pre-commit/[email protected]
-        with:
-          extra_args:
-            --from-ref ${{ github.event.pull_request.base.sha }}
-              --to-ref ${{ github.event.pull_request.head.sha }}
-        continue-on-error: true
-      - uses: pre-commit-ci/[email protected]
+# Temporarily removed because no one maintains this now.
+# And it will break the CI test workflow.
+
+#      - uses: pre-commit/[email protected]
+#        with:
+#          extra_args:
+#            --from-ref ${{ github.event.pull_request.base.sha }}
+#              --to-ref ${{ github.event.pull_request.head.sha }}
+#        continue-on-error: true
+#      - uses: pre-commit-ci/[email protected]
 
       - name: Build
         run: |

CMakeLists.txt

@@ -262,8 +262,12 @@ if(ENABLE_MPI)
 endif()
 
 if (USE_DSP)
-  target_link_libraries(${ABACUS_BIN_NAME} ${DIR_MTBLAS_LIBRARY})
   add_compile_definitions(__DSP)
+  target_link_libraries(${ABACUS_BIN_NAME} ${OMPI_LIBRARY1})
+  include_directories(${MTBLAS_FFT_DIR}/libmtblas/include)
+  include_directories(${MT_HOST_DIR}/include)
+  target_link_libraries(${ABACUS_BIN_NAME} ${MT_HOST_DIR}/hthreads/lib/libhthread_device.a)
+  target_link_libraries(${ABACUS_BIN_NAME} ${MT_HOST_DIR}/hthreads/lib/libhthread_host.a)
 endif()
 
 find_package(Threads REQUIRED)
@@ -434,10 +438,8 @@ else()
   find_package(Lapack REQUIRED)
   include_directories(${FFTW3_INCLUDE_DIRS})
   list(APPEND math_libs FFTW3::FFTW3 LAPACK::LAPACK BLAS::BLAS)
-
   find_package(ScaLAPACK REQUIRED)
   list(APPEND math_libs ScaLAPACK::ScaLAPACK)
-
   if(USE_OPENMP)
     list(APPEND math_libs FFTW3::FFTW3_OMP)
   endif()

source/CMakeLists.txt

@@ -104,6 +104,13 @@ if(USE_ROCM)
   )
 endif()
 
+if(USE_DSP)
+  list(APPEND device_srcs
+  module_base/kernels/dsp/dsp_connector.cpp
+  )
+endif()
+
+
 add_library(device OBJECT ${device_srcs})
 
 if(USE_CUDA)

source/Makefile.Objects

@@ -200,6 +200,7 @@ OBJS_DEEPKS=LCAO_deepks.o\
         deepks_descriptor.o\
         deepks_force.o\
         deepks_fpre.o\
+        deepks_iterate.o\
         deepks_spre.o\
         deepks_orbital.o\
         deepks_orbpre.o\
@@ -259,6 +260,7 @@ OBJS_ESOLVER=esolver.o\
 OBJS_ESOLVER_LCAO=esolver_ks_lcao.o\
       esolver_ks_lcao_tddft.o\
       lcao_before_scf.o\
+      lcao_after_scf.o\
       esolver_gets.o\
       lcao_others.o\
 

source/module_base/CMakeLists.txt

@@ -65,7 +65,10 @@ add_library(
 )
 
 target_link_libraries(base PUBLIC container)
-
+if (USE_DSP)
+  target_link_libraries(base PUBLIC ${MTBLAS_FFT_DIR}/libmtblas/lib/libmtblas.a)
+  target_link_libraries(base PUBLIC ${MTBLAS_FFT_DIR}/libmtblas/lib/libmtblasdev.a)
+endif()
 add_subdirectory(module_container)
 
 if(ENABLE_COVERAGE)