Feature: Allow directly compiling CUDA version on DCU harware (#5727)

* Initial commit

* Modify CMakeLists

CMakeLists.txt

@@ -40,6 +40,7 @@ option(ENABLE_CNPY "Enable cnpy usage." OFF)
 option(ENABLE_PEXSI "Enable support for PEXSI." OFF)
 option(ENABLE_CUSOLVERMP "Enable cusolvermp." OFF)
 option(USE_DSP "Enable DSP usage." OFF)
+option(USE_CUDA_ON_DCU "Enable CUDA on DCU" OFF)
 
 # enable json support
 if(ENABLE_RAPIDJSON)
@@ -126,6 +127,10 @@ if (USE_DSP)
   set(ABACUS_BIN_NAME abacus_dsp)
 endif()
 
+if (USE_CUDA_ON_DCU)
+  add_compile_definitions(__CUDA_ON_DCU)
+endif()
+
 list(APPEND CMAKE_MODULE_PATH ${CMAKE_CURRENT_SOURCE_DIR}/cmake)
 
 if(ENABLE_COVERAGE)

source/module_base/module_device/device.h

@@ -86,7 +86,7 @@ void record_device_memory(const Device* dev, std::ofstream& ofs_device, std::str
  * @brief for compatibility with __CUDA_ARCH__ 600 and earlier
  *
  */
-#if defined(__CUDA_ARCH__) && __CUDA_ARCH__ < 600
+#if defined(__CUDA_ARCH__) && __CUDA_ARCH__ < 600 && !defined(__CUDA_ON_DCU)
 static __inline__ __device__ double atomicAdd(double* address, double val)
 {
     unsigned long long int* address_as_ull = (unsigned long long int*)address;

source/module_hamilt_pw/hamilt_pwdft/kernels/cuda/stress_op.cu

@@ -893,7 +893,7 @@ void cal_force_npw_op<FPTYPE, base_device::DEVICE_GPU>::operator()(
     int t_num = (npw%t_size) ? (npw/t_size + 1) : (npw/t_size);
     dim3 npwgrid(((t_num%THREADS_PER_BLOCK) ? (t_num/THREADS_PER_BLOCK + 1) : (t_num/THREADS_PER_BLOCK)));
 
-    cal_force_npw << < npwgrid, THREADS_PER_BLOCK >> > (
+    cal_force_npw <<< npwgrid, THREADS_PER_BLOCK >>> (
         reinterpret_cast<const thrust::complex<FPTYPE>*>(psiv),
         gv_x, gv_y, gv_z, rhocgigg_vec, force, pos_x, pos_y, pos_z,
         npw, omega, tpiba