Merge branch 'develop' into warning

CMakeLists.txt

@@ -34,6 +34,34 @@ option(DEBUG_INFO "Print message for developers to debug." OFF)
 option(ENABLE_NATIVE_OPTIMIZATION "Enable compilation optimization for the native machine's CPU type" OFF)
 option(COMMIT_INFO "Print commit information in log" ON)
 option(ENABLE_FFT_TWO_CENTER "Enable FFT-based two-center integral method." ON)
+option(ENABLE_RAPIDJSON "Enable rapid-json usage." OFF)
+
+
+
+# enable json support
+if(ENABLE_RAPIDJSON)
+  find_package(RapidJSON)
+  if(NOT RapidJSON_FOUND)
+    message(WARNING "Rapidjson is not found, trying downloading from github, or you can install Rapidjson first and reinstall abacus.")
+    include(FetchContent)
+    FetchContent_Declare(
+      rapidjson
+      GIT_REPOSITORY https://github.com/Tencent/rapidjson.git
+      GIT_TAG "origin/master"
+      GIT_SHALLOW TRUE
+      GIT_PROGRESS TRUE
+    )
+    set(RAPIDJSON_BUILD_TESTS OFF CACHE INTERNAL "")
+    set(RAPIDJSON_BUILD_EXAMPLES OFF CACHE INTERNAL "")
+    FetchContent_MakeAvailable(rapidjson)
+    set(RapidJSON_INCLUDE_PATH "${rapidjson_SOURCE_DIR}/include")
+  endif()
+  add_compile_definitions(__RAPIDJSON)
+  add_definitions(-DRAPIDJSON_HAS_CXX11_NOEXCEPT=0)
+  include_directories(${RapidJSON_INCLUDE_PATH})
+endif()
+
+
 if (USE_CUDA)
   set(USE_CUSOLVER_LCAO ON)
 else()

docs/quick_start/easy_install.md

@@ -229,7 +229,7 @@ conda create -n abacus_env abacus -c conda-forge
 conda activate abacus_env
 export CMAKE_PREFIX_PATH=$CONDA_PREFIX:$CMAKE_PREFIX_PATH
 
-# By default OpenBLAS is used; run `conda install "blas=*=mkl" mkl_fft -c conda-forge` to switch implementation.
+# By default OpenBLAS is used; run `conda install "blas=*=mkl" mkl_fft mkl-devel -c conda-forge` to switch implementation.
 export MKLROOT=$CONDA_PREFIX # If Intel MKL is required.
 
 export CMAKE_PREFIX_PATH=`python -c 'import torch;print(torch.utils.cmake_prefix_path)'`:$CMAKE_PREFIX_PATH # If DEEPKS support is required;

docs/quick_start/hands_on.md

@@ -57,7 +57,7 @@ basis_type              lcao
 calculation             scf		# this is the key parameter telling abacus to do a scf calculation
 ```
 
-The pseudopotential files of `Mg_ONCV_PBE-1.0.upf` and `O_ONCV_PBE-1.0.upf` should be provided under the directory of `pseudo_dir`, and the orbital files `Mg_gga_8au_100Ry_4s2p1d.orb` and `O_gga_8au_100Ry_2s2p1d.orb` under the directory of `orbital_dir`. The pseudopotential and orbital files can be downloaded from the [ABACUS website](http://abacus.ustc.edu.cn/pseudo/list.htm).
+The pseudopotential files of `Mg_ONCV_PBE-1.0.upf` and `O_ONCV_PBE-1.0.upf` should be provided under the directory of `pseudo_dir` defined in `INPUT` (the default directory is "./"), and the orbital files `Mg_gga_8au_100Ry_4s2p1d.orb` and `O_gga_8au_100Ry_2s2p1d.orb` under the directory of `orbital_dir` also defined in `INPUT` (the default directory is "./"). The pseudopotential and orbital files can be downloaded from the [ABACUS website](http://abacus.ustc.edu.cn/pseudo/list.htm).
 
 The final mandatory input file is called `KPT`, which sets the reciprocal space k-mesh. Below is an example: