From e721bf724092f4ef4e4b5f34b0e6e2a6fbe0673b Mon Sep 17 00:00:00 2001 From: dyzheng Date: Sat, 9 Dec 2023 21:49:28 +0800 Subject: [PATCH 1/9] Rerevert 3228 (#3320) * Revert "Refactor(output-json): Implement the json namespace of abacus parameter (#3228)" This reverts commit 9483bc2b71d9da6befbe88f360a4c90a2ece4b62. * Revert "Revert "Refactor(output-json): Implement the json namespace of abacus parameter (#3228)"" This reverts commit 7a381ea3f11488a1a365323ed34f194704bdabe8. --------- Co-authored-by: dyzheng From 7be7eea8768575dc1f405ea4c971444e25bfea9c Mon Sep 17 00:00:00 2001 From: James Misaka Date: Sat, 9 Dec 2023 21:49:42 +0800 Subject: [PATCH 2/9] Add rapidjson support in toolchain (#3321) * Add rapidjson support - add install_rapidjson.sh for rapidjson support - modified relating part - minor notice message fixed - update linking for cereal and rapidjson * CPATH link fixed --- toolchain/README.md | 17 ++-- toolchain/install_abacus_toolchain.sh | 14 ++- toolchain/scripts/common_vars.sh | 3 +- toolchain/scripts/stage4/install_rapidjson.sh | 93 +++++++++++++++++++ toolchain/scripts/stage4/install_stage4.sh | 1 + toolchain/scripts/tool_kit.sh | 9 +- toolchain/toolchain_gnu.sh | 1 + toolchain/toolchain_intel-mpich.sh | 1 + toolchain/toolchain_intel.sh | 1 + 9 files changed, 124 insertions(+), 16 deletions(-) create mode 100755 toolchain/scripts/stage4/install_rapidjson.sh diff --git a/toolchain/README.md b/toolchain/README.md index 3e747006b7..3b17bfa67b 100644 --- a/toolchain/README.md +++ b/toolchain/README.md @@ -60,7 +60,7 @@ Notice: These packages will be downloaded by `wget` from `github.com`, which is Instead of github.com, we offer other package station, you can use it by: ```shell -wget https://bohrium-api.dp.tech/ds-dl/abacus-deps-93wi-v2 -O abacus-deps-v1.zip +wget https://bohrium-api.dp.tech/ds-dl/abacus-deps-93wi-v2 -O abacus-deps.zip ``` `unzip` it ,and you can do offline installation of these packages above after rename. The above station will be updated handly but one should notice that the version will always lower than github repo. @@ -91,6 +91,7 @@ The needed dependencies version default: - `LibXC` 6.2.2 - `ELPA` 2023.05.001 - `CEREAL` 1.3.2 +- `RapidJSON` 1.1.0 And Intel-oneAPI need user or server manager to manually install from Intel. [Intel-oneAPI](https://www.intel.cn/content/www/cn/zh/developer/tools/oneapi/toolkits.html) @@ -102,12 +103,12 @@ Dependencies below are optional， which is NOT installed by default: Users can install them by using `--with-*=install` in toolchain*.sh, which is `no` in default. > Notice: LibRI, LibComm and Libnpy is on actively development, you should check-out the package version when using this toolchain. Also, LibRI and LibComm can be installed by github submodule, which is also work for libnpy, which is more recommended. -Notice: for `CEREAL`, `Libnpy`, `LibRI` and `LibComm`, +Notice: for `CEREAL`,`RapidJSON`, `Libnpy`, `LibRI` and `LibComm`, you need to download them from github.com, rename it as formatted, and put them in `build` directory at the same time e.g.: ```shell -# packages downloaded from github.com +# packages downloaded from github.com, RapidJSON is not supported now mv v1.3.2.tar.gz build/cereal-1.3.2.tar.gz ``` @@ -175,7 +176,7 @@ cmake -B $BUILD_DIR -DCMAKE_INSTALL_PREFIX=$PREFIX \ -DCMAKE_CUDA_COMPILER=${path to cuda toolkit}/bin/nvcc \ ...... ``` -Notice: You CANNOT use `icpx` compiler for GPU version of ABACUS +Notice: You CANNOT use `icpx` compiler for GPU version of ABACUS for now ### shell problem If you encounter problem like: @@ -206,6 +207,8 @@ The default compiler for Intel-oneAPI is `icpx` and `icx`, which will cause prob The best way is to change `icpx` to `icpc`, `icx` to `icc`. user can manually change it in toolchain*.sh via `--with-intel-classic=yes` +Notice: `icc` and `icpc` from Intel Classic Compiler of Intel-oneAPI is not supported for 2024.0 and newer version. + ### LibRI and LibComm problem (There is some problem sometimes when compling with LibRI and LibComm, detailed information is needed) @@ -216,6 +219,9 @@ Sometimes Intel-oneAPI have problem to link `mpirun`, which will always show in 2023.2.0 version of MPI in Intel-oneAPI. Try `source /path/to/setvars.sh` or install another version of IntelMPI may help. +which is fixed in 2024.0.0 version of Intel-oneAPI, +And will not occur in Intel-MPI before 2021.10.0 (Intel-oneAPI before 2023.2.0) + More problem and possible solution can be accessed via [#2928](https://github.com/deepmodeling/abacus-develop/issues/2928) @@ -230,9 +236,6 @@ from ABACUS repo, make dependencies package more independent and flexible. 2. Users can manually change `pkg_install_dir` variable in `scripts/stage*/install*` to change the installation directory of each packages, which may let the installation more fiexible. -3. Users can manually change `INSTALL` variable in `scripts/common_vars.sh` -to change the installation directory of all packages, which may let the -installation more fiexible. ## More diff --git a/toolchain/install_abacus_toolchain.sh b/toolchain/install_abacus_toolchain.sh index be41687307..68c7959ce1 100755 --- a/toolchain/install_abacus_toolchain.sh +++ b/toolchain/install_abacus_toolchain.sh @@ -182,10 +182,12 @@ The --with-PKG options follow the rules: --with-scalapack Parallel linear algebra library, needed for parallel calculations. Default = install + --with-elpa Eigenvalue SoLvers for Petaflop-Applications library. + Fast library for large parallel jobs， Especially for ABACUS LCAO + Default = install --with-cereal Enable cereal for ABACUS LCAO Default = install - --with-elpa Eigenvalue SoLvers for Petaflop-Applications library. - Fast library for large parallel jobs. + --with-rapidjson Enable rapidjson for ABACUS to read/write json files Default = install --with-libtorch Enable libtorch the machine learning framework needed for DeePKS Default = no @@ -230,7 +232,7 @@ EOF tool_list="gcc intel cmake" mpi_list="mpich openmpi intelmpi" math_list="mkl acml openblas" -lib_list="fftw libxc scalapack elpa cereal libtorch libnpy libri libcomm" +lib_list="fftw libxc scalapack elpa cereal rapidjson libtorch libnpy libri libcomm" package_list="${tool_list} ${mpi_list} ${math_list} ${lib_list}" # ------------------------------------------------------------------------ @@ -264,7 +266,8 @@ with_acml="__SYSTEM__" with_openblas="__INSTALL__" with_elpa="__INSTALL__" with_cereal="__INSTALL__" -# with_libtorch="__DONTUSE__" +with_rapidjson="__INSTALL__" +# with_libtorch="__DONTUSE__" # default # with_libnpy="__DONTUSE__" # with_libri="__DONTUSE__" # with_libcomm="__DONTUSE__" @@ -549,6 +552,9 @@ while [ $# -ge 1 ]; do --with-cereal*) with_cereal=$(read_with "${1}") ;; + --with-rapidjson*) + with_rapidjson=$(read_with "${1}") + ;; --with-libnpy*) with_libnpy=$(read_with "${1}") ;; diff --git a/toolchain/scripts/common_vars.sh b/toolchain/scripts/common_vars.sh index d04d40fa39..51f941f6fe 100755 --- a/toolchain/scripts/common_vars.sh +++ b/toolchain/scripts/common_vars.sh @@ -7,8 +7,7 @@ # directories and files used by the installer ROOTDIR=${ROOTDIR:-"$(pwd -P)"} SCRIPTDIR=${SCRIPTDIR:-"${ROOTDIR}/scripts"} -INSTALLDIR=${INSTALLDIR:-"${ROOTDIR}/install"} -#INSTALLDIR=${INSTALLDIR:-"${HOME}/abacus_deps"} # advanced installation +INSTALLDIR=${INSTALLDIR:-"${ROOTDIR}/install"} # should not be changed BUILDDIR=${BUILDDIR:-"${ROOTDIR}/build"} SETUPFILE=${SETUPFILE:-"${INSTALLDIR}/setup"} ARCH_FILE_TEMPLATE=${ARCH_FILE_TEMPLATE:-"${SCRIPTDIR}/arch_base.tmpl"} diff --git a/toolchain/scripts/stage4/install_rapidjson.sh b/toolchain/scripts/stage4/install_rapidjson.sh new file mode 100755 index 0000000000..b63789ffff --- /dev/null +++ b/toolchain/scripts/stage4/install_rapidjson.sh @@ -0,0 +1,93 @@ +#!/bin/bash -e + +# TODO: Review and if possible fix shellcheck errors. +# shellcheck disable=all +# RAPIDJSON is not need any complex setting +# Only problem is the installation from github.com + +[ "${BASH_SOURCE[0]}" ] && SCRIPT_NAME="${BASH_SOURCE[0]}" || SCRIPT_NAME=$0 +SCRIPT_DIR="$(cd "$(dirname "$SCRIPT_NAME")/.." && pwd -P)" + +rapidjson_ver="1.1.0" +rapidjson_sha256="bf7ced29704a1e696fbccf2a2b4ea068e7774fa37f6d7dd4039d0787f8bed98e" +source "${SCRIPT_DIR}"/common_vars.sh +source "${SCRIPT_DIR}"/tool_kit.sh +source "${SCRIPT_DIR}"/signal_trap.sh +source "${INSTALLDIR}"/toolchain.conf +source "${INSTALLDIR}"/toolchain.env + +[ -f "${BUILDDIR}/setup_rapidjson" ] && rm "${BUILDDIR}/setup_rapidjson" + +RAPIDJSON_CFLAGS="" +! [ -d "${BUILDDIR}" ] && mkdir -p "${BUILDDIR}" +cd "${BUILDDIR}" + +case "$with_rapidjson" in + __INSTALL__) + echo "==================== Installing RAPIDJSON ====================" + dirname="rapidjson-${rapidjson_ver}" + pkg_install_dir="${INSTALLDIR}/$dirname" + #pkg_install_dir="${HOME}/lib/rapidjson/${rapidjson_ver}" + install_lock_file="$pkg_install_dir/install_successful" + url="https://github.com/Tencent/rapidjson/archive/refs/tags/v${rapidjson_ver}.tar.gz" + filename="rapidjson-${rapidjson_ver}.tar.gz" + if verify_checksums "${install_lock_file}"; then + echo "$dirname is already installed, skipping it." + else + if [ -f $filename ]; then + echo "$filename is found" + else + # download from github.com and checksum + echo "wget --quiet $url -O $filename" + if ! wget --quiet $url -O $filename; then + report_error "failed to download $url" + recommend_offline_installation $filename $url + fi + # checksum + checksum "$filename" "$rapidjson_sha256" + fi + echo "Installing from scratch into ${pkg_install_dir}" + [ -d $dirname ] && rm -rf $dirname + tar -xzf $filename + mkdir -p "${pkg_install_dir}" + cp -r $dirname/* "${pkg_install_dir}/" + write_checksums "${install_lock_file}" "${SCRIPT_DIR}/stage4/$(basename ${SCRIPT_NAME})" + fi + ;; + __SYSTEM__) + echo "==================== CANNOT Finding RAPIDJSON from system paths NOW ====================" + recommend_offline_installation $filename $url + # How to do it in rapidjson? -- Zhaoqing in 2023/08/23 + # check_lib -lxcf03 "libxc" + # check_lib -lxc "libxc" + # add_include_from_paths LIBXC_CFLAGS "xc.h" $INCLUDE_PATHS + # add_lib_from_paths LIBXC_LDFLAGS "libxc.*" $LIB_PATHS + ;; + __DONTUSE__) ;; + + *) + echo "==================== Linking RAPIDJSON to user paths ====================" + check_dir "${pkg_install_dir}" + RAPIDJSON_CFLAGS="-I'${pkg_install_dir}'" + ;; +esac +if [ "$with_rapidjson" != "__DONTUSE__" ]; then + if [ "$with_rapidjson" != "__SYSTEM__" ]; then + # LibRI deps should find rapidjson include in CPATH + cat << EOF > "${BUILDDIR}/setup_rapidjson" +prepend_path CPATH "$pkg_install_dir/include" +export CPATH="${pkg_install_dir}/include:"${CPATH} +EOF + cat "${BUILDDIR}/setup_rapidjson" >> $SETUPFILE + fi + cat << EOF >> "${BUILDDIR}/setup_rapidjson" +export RAPIDJSON_CFLAGS="${RAPIDJSON_CFLAGS}" +export RAPIDJSON_ROOT="$pkg_install_dir" +EOF +fi + +load "${BUILDDIR}/setup_rapidjson" +write_toolchain_env "${INSTALLDIR}" + +cd "${ROOTDIR}" +report_timing "rapidjson" diff --git a/toolchain/scripts/stage4/install_stage4.sh b/toolchain/scripts/stage4/install_stage4.sh index ffe8f670c9..b5c7cf5eed 100755 --- a/toolchain/scripts/stage4/install_stage4.sh +++ b/toolchain/scripts/stage4/install_stage4.sh @@ -4,6 +4,7 @@ # shellcheck disable=all ./scripts/stage4/install_cereal.sh +./scripts/stage4/install_rapidjson.sh ./scripts/stage4/install_libtorch.sh ./scripts/stage4/install_libnpy.sh ./scripts/stage4/install_libri.sh diff --git a/toolchain/scripts/tool_kit.sh b/toolchain/scripts/tool_kit.sh index d07445089b..120b623fee 100755 --- a/toolchain/scripts/tool_kit.sh +++ b/toolchain/scripts/tool_kit.sh @@ -54,9 +54,12 @@ By download $__filename from $__url, Rename it as $__filename and put it into ${BUILDDIR}, And re-run toolchain installation script. -Instead of github.com. you can manually install requirements packages via: -1. Download from www.cp2k.org/static/downloads -2. wget https://bohrium-api.dp.tech/ds-dl/abacus-deps-93wi-v1 -O abacus-deps-v1.zip +You can manually install requirements packages via: +1. Download from www.cp2k.org/static/downloads (for OpenBLAS, OpenMPI and Others) +2. Download from github.com (for CEREAL, RapidJSON, libnpy, LibRI and others stage4 packages) +3. Use git submodule update --init --recursive (for LibRI) +4. wget https://bohrium-api.dp.tech/ds-dl/abacus-deps-93wi-v2 -O abacus-deps.zip +5. for Intel-oneAPI, please contact your server manager our visit Intel official website EOF } diff --git a/toolchain/toolchain_gnu.sh b/toolchain/toolchain_gnu.sh index 57105f601b..04635bb63d 100755 --- a/toolchain/toolchain_gnu.sh +++ b/toolchain/toolchain_gnu.sh @@ -18,6 +18,7 @@ --with-fftw=install \ --with-elpa=install \ --with-cereal=install \ +--with-rapidjson=install \ --with-libtorch=no \ --with-libnpy=no \ --with-libri=no \ diff --git a/toolchain/toolchain_intel-mpich.sh b/toolchain/toolchain_intel-mpich.sh index ffc2626670..fcf3cc41ee 100755 --- a/toolchain/toolchain_intel-mpich.sh +++ b/toolchain/toolchain_intel-mpich.sh @@ -21,6 +21,7 @@ --with-fftw=no \ --with-elpa=install \ --with-cereal=install \ +--with-rapidjson=install \ --with-libtorch=no \ --with-libnpy=no \ --with-libri=no \ diff --git a/toolchain/toolchain_intel.sh b/toolchain/toolchain_intel.sh index 8f391be008..e5298c570d 100755 --- a/toolchain/toolchain_intel.sh +++ b/toolchain/toolchain_intel.sh @@ -22,6 +22,7 @@ --with-fftw=no \ --with-elpa=install \ --with-cereal=install \ +--with-rapidjson=install \ --with-libtorch=no \ --with-libnpy=no \ --with-libri=no \ From 9287be2697c334a87d647e37bc374c3f8ed55e70 Mon Sep 17 00:00:00 2001 From: GRYS <57103981+grysgreat@users.noreply.github.com> Date: Thu, 4 Jan 2024 11:18:01 +0800 Subject: [PATCH 3/9] Feature: Add JSON-related compile option support. (#3417) * test * add options * add option * fix a bug * fix some issue --- CMakeLists.txt | 24 + source/module_base/para_json.cpp | 7 +- source/module_base/para_json.h | 3 + source/module_base/parallel_global.cpp | 6 +- source/module_io/input.cpp | 1318 ++++++++++++++++------ source/module_io/test/CMakeLists.txt | 12 +- source/module_io/test/para_json_test.cpp | 13 +- 7 files changed, 1036 insertions(+), 347 deletions(-) diff --git a/CMakeLists.txt b/CMakeLists.txt index f8fb0914df..c6bb6610ba 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -34,6 +34,30 @@ 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 REQUIRED) + 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 + ) + FetchContent_MakeAvailable(googletest) + endif() + add_compile_definitions(__RAPIDJSON) + include_directories(${RapidJSON_INCLUDE_PATH}) +endif() + + if (USE_CUDA) set(USE_CUSOLVER_LCAO ON) else() diff --git a/source/module_base/para_json.cpp b/source/module_base/para_json.cpp index 8fcbb85a32..1f042271f8 100644 --- a/source/module_base/para_json.cpp +++ b/source/module_base/para_json.cpp @@ -1,7 +1,7 @@ - #include "para_json.h" #include "module_base/global_variable.h" +#ifdef __RAPIDJSON namespace Para_Json { @@ -971,4 +971,7 @@ namespace Para_Json -} \ No newline at end of file +} + + +#endif \ No newline at end of file diff --git a/source/module_base/para_json.h b/source/module_base/para_json.h index b8a9be5b69..0e829dc80e 100644 --- a/source/module_base/para_json.h +++ b/source/module_base/para_json.h @@ -5,6 +5,8 @@ #include #include +#ifdef __RAPIDJSON + #include #include #include @@ -555,3 +557,4 @@ namespace Para_Json } } +#endif \ No newline at end of file diff --git a/source/module_base/parallel_global.cpp b/source/module_base/parallel_global.cpp index 7e437221c4..e079fe55b1 100644 --- a/source/module_base/parallel_global.cpp +++ b/source/module_base/parallel_global.cpp @@ -17,7 +17,9 @@ #include "module_base/global_function.h" #include "module_base/parallel_common.h" #include "module_base/parallel_reduce.h" +#ifdef __RAPIDJSON #include "module_base/para_json.h" +#endif #include "version.h" #if defined __MPI @@ -96,11 +98,11 @@ void Parallel_Global::split_diag_world(const int &diag_np) GlobalV::DRANK=0; GlobalV::DSIZE=1; #endif - +#ifdef __RAPIDJSON Para_Json::set_json_value(Para_Json::drank,&GlobalV::DRANK); Para_Json::set_json_value(Para_Json::dsize,&GlobalV::DSIZE); Para_Json::set_json_value(Para_Json::dcolor,&GlobalV::DCOLOR); - +#endif return; } diff --git a/source/module_io/input.cpp b/source/module_io/input.cpp index 87bca54423..c856758a28 100644 --- a/source/module_io/input.cpp +++ b/source/module_io/input.cpp @@ -22,8 +22,11 @@ #include "module_base/global_variable.h" #include "module_base/parallel_common.h" #include "module_base/timer.h" -#include "module_base/para_json.h" + +#ifdef __RAPIDJSON +#include "module_base/para_json.h" +#endif #include "version.h" Input INPUT; @@ -138,15 +141,23 @@ void Input::Init(const std::string &fn) std::string commit_json = commit; std::string device_json = device; printf("version = %s\n",device_json.c_str()); - Para_Json::set_json_value(Para_Json::version,&version_json); - Para_Json::set_json_value(Para_Json::commit,&commit_json); - Para_Json::set_json_value(Para_Json::device_g,&device_json); - Para_Json::set_json_value(Para_Json::begin_time,&begin_time); - - Para_Json::set_json_value(Para_Json::global_out_dir,&GlobalV::global_out_dir); - Para_Json::set_json_value(Para_Json::global_in_card,&GlobalV::global_in_card); - Para_Json::set_json_value(Para_Json::pseudo_dir_path,&GlobalV::global_pseudo_dir); - Para_Json::set_json_value(Para_Json::orbital_dir_path,&GlobalV::global_orbital_dir); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::version,&version_json); + + Para_Json::set_json_value(Para_Json::commit,&commit_json); + + Para_Json::set_json_value(Para_Json::device_g,&device_json); + + Para_Json::set_json_value(Para_Json::begin_time,&begin_time); + + Para_Json::set_json_value(Para_Json::global_out_dir,&GlobalV::global_out_dir); + + Para_Json::set_json_value(Para_Json::global_in_card,&GlobalV::global_in_card); + + Para_Json::set_json_value(Para_Json::pseudo_dir_path,&GlobalV::global_pseudo_dir); + + Para_Json::set_json_value(Para_Json::orbital_dir_path,&GlobalV::global_orbital_dir); +#endif return; } @@ -704,18 +715,24 @@ bool Input::Read(const std::string &fn) if (strcmp("suffix", word) == 0) // out dir { read_value(ifs, suffix); - Para_Json::set_json_value(Para_Json::input_suffix,&suffix); - //Para_Json::set_json_value(Para_Json::suffix,&suffix); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::input_suffix,&suffix); +#endif + } else if (strcmp("stru_file", word) == 0) // xiaohui modify 2015-02-01 { read_value(ifs, stru_file); // xiaohui modify 2015-02-01 - Para_Json::set_json_value(Para_Json::stru_file,&stru_file); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::stru_file,&stru_file); +#endif } else if (strcmp("pseudo_dir", word) == 0) { read_value(ifs, pseudo_dir); - Para_Json::set_json_value(Para_Json::pseudo_dir,&pseudo_dir); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::pseudo_dir,&pseudo_dir); +#endif } // else if (strcmp("pseudo_type", word) == 0) // mohan add 2013-05-20 (xiaohui add 2013-06-23) // { @@ -724,53 +741,73 @@ bool Input::Read(const std::string &fn) else if (strcmp("orbital_dir", word) == 0) // liuyu add 2021-08-14 { read_value(ifs, orbital_dir); - Para_Json::set_json_value(Para_Json::orbital_dir,&orbital_dir); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::orbital_dir,&orbital_dir); +#endif } else if (strcmp("kpoint_file", word) == 0) // xiaohui modify 2015-02-01 { read_value(ifs, kpoint_file); // xiaohui modify 2015-02-01 - Para_Json::set_json_value(Para_Json::kpoint_file,&kpoint_file); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::kpoint_file,&kpoint_file); +#endif } else if (strcmp("wannier_card", word) == 0) // mohan add 2009-12-25 { read_value(ifs, wannier_card); - Para_Json::set_json_value(Para_Json::kpoint_file,&kpoint_file); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::kpoint_file,&kpoint_file); +#endif } else if (strcmp("latname", word) == 0) // which material { read_value(ifs, latname); - Para_Json::set_json_value(Para_Json::latname,&latname); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::latname,&latname); +#endif } else if (strcmp("pseudo_rcut", word) == 0) // { read_value(ifs, pseudo_rcut); - Para_Json::set_json_value(Para_Json::pseudo_rcut,&pseudo_rcut); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::pseudo_rcut,&pseudo_rcut); +#endif } else if (strcmp("pseudo_mesh", word) == 0) // { read_bool(ifs, pseudo_mesh); - Para_Json::set_json_value(Para_Json::pseudo_mesh,&pseudo_mesh); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::pseudo_mesh,&pseudo_mesh); +#endif } else if (strcmp("calculation", word) == 0) // which type calculation { read_value(ifs, calculation); - Para_Json::set_json_value(Para_Json::calculation,&calculation); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::calculation,&calculation); +#endif } else if (strcmp("esolver_type", word) == 0) { read_value(ifs, esolver_type); - Para_Json::set_json_value(Para_Json::esolver_type,&esolver_type); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::esolver_type,&esolver_type); +#endif } else if (strcmp("ntype", word) == 0) // number of atom types { read_value(ifs, ntype); - Para_Json::set_json_value(Para_Json::ntype,&ntype); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::ntype,&ntype); +#endif } else if (strcmp("nbands", word) == 0) // number of atom bands { read_value(ifs, nbands); - Para_Json::set_json_value(Para_Json::nbands,&nbands); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::nbands,&nbands); +#endif } else if (strcmp("nbands_sto", word) == 0) // number of stochastic bands { @@ -782,24 +819,32 @@ bool Input::Read(const std::string &fn) { nbands_sto = std::stoi(nbndsto_str); } - Para_Json::set_json_value(Para_Json::nbands_sto,&nbands_sto); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::nbands_sto,&nbands_sto); +#endif } else if (strcmp("kspacing", word) == 0) { read_kspacing(ifs); for(int i=0;i<3;i++){ +#ifdef __RAPIDJSON Para_Json::kspacing.PushBack(kspacing[i],Para_Json::doc.GetAllocator()); +#endif } } else if (strcmp("min_dist_coef", word) == 0) { read_value(ifs, min_dist_coef); - Para_Json::set_json_value(Para_Json::min_dist_coef,&min_dist_coef); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::min_dist_coef,&min_dist_coef); +#endif } else if (strcmp("nbands_istate", word) == 0) // number of atom bands { read_value(ifs, nbands_istate); - Para_Json::set_json_value(Para_Json::nbands_istate,&nbands_istate); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::nbands_istate,&nbands_istate); +#endif // Originally disabled in line 2401. // if (nbands_istate < 0) // ModuleBase::WARNING_QUIT("Input", "NBANDS_ISTATE must > 0"); @@ -807,12 +852,16 @@ bool Input::Read(const std::string &fn) else if (strcmp("nche_sto", word) == 0) // Chebyshev expansion order { read_value(ifs, nche_sto); - Para_Json::set_json_value(Para_Json::nche_sto,&nche_sto); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::nche_sto,&nche_sto); +#endif } else if (strcmp("seed_sto", word) == 0) { read_value(ifs, seed_sto); - Para_Json::set_json_value(Para_Json::seed_sto,&seed_sto); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::seed_sto,&seed_sto); +#endif } else if (strcmp("initsto_ecut", word) == 0) { @@ -821,62 +870,86 @@ bool Input::Read(const std::string &fn) else if (strcmp("pw_seed", word) == 0) { read_value(ifs, pw_seed); - Para_Json::set_json_value(Para_Json::pw_seed,&pw_seed); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::pw_seed,&pw_seed); +#endif } else if (strcmp("emax_sto", word) == 0) { read_value(ifs, emax_sto); - Para_Json::set_json_value(Para_Json::emax_sto,&emax_sto); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::emax_sto,&emax_sto); +#endif } else if (strcmp("emin_sto", word) == 0) { read_value(ifs, emin_sto); - Para_Json::set_json_value(Para_Json::emin_sto,&emin_sto); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::emin_sto,&emin_sto); +#endif } else if (strcmp("initsto_freq", word) == 0) { read_value(ifs, initsto_freq); - Para_Json::set_json_value(Para_Json::initsto_freq,&initsto_freq); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::initsto_freq,&initsto_freq); +#endif } else if (strcmp("method_sto", word) == 0) { read_value(ifs, method_sto); - Para_Json::set_json_value(Para_Json::method_sto,&method_sto); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::method_sto,&method_sto); +#endif } else if (strcmp("npart_sto", word) == 0) { read_value(ifs, npart_sto); - Para_Json::set_json_value(Para_Json::npart_sto,&npart_sto); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::npart_sto,&npart_sto); +#endif } else if (strcmp("cal_cond", word) == 0) { read_bool(ifs, cal_cond); - Para_Json::set_json_value(Para_Json::cal_cond,&cal_cond); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::cal_cond,&cal_cond); +#endif } else if (strcmp("cond_che_thr", word) == 0) { read_value(ifs, cond_che_thr); - Para_Json::set_json_value(Para_Json::cond_nche,&cond_che_thr); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::cond_nche,&cond_che_thr); +#endif } else if (strcmp("cond_dw", word) == 0) { read_value(ifs, cond_dw); - Para_Json::set_json_value(Para_Json::cond_dw,&cond_dw); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::cond_dw,&cond_dw); +#endif } else if (strcmp("cond_wcut", word) == 0) { read_value(ifs, cond_wcut); - Para_Json::set_json_value(Para_Json::cond_wcut,&cond_wcut); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::cond_wcut,&cond_wcut); +#endif } else if (strcmp("cond_dt", word) == 0) { read_value(ifs, cond_dt); - Para_Json::set_json_value(Para_Json::cond_dt,&cond_dt); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::cond_dt,&cond_dt); +#endif } else if (strcmp("cond_dtbatch", word) == 0) { read_value(ifs, cond_dtbatch); - Para_Json::set_json_value(Para_Json::cond_dtbatch,&cond_dtbatch); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::cond_dtbatch,&cond_dtbatch); +#endif } else if (strcmp("cond_smear", word) == 0) { @@ -885,47 +958,65 @@ bool Input::Read(const std::string &fn) else if (strcmp("cond_fwhm", word) == 0) { read_value(ifs, cond_fwhm); - Para_Json::set_json_value(Para_Json::cond_fwhm,&cond_fwhm); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::cond_fwhm,&cond_fwhm); +#endif } else if (strcmp("cond_nonlocal", word) == 0) { read_bool(ifs, cond_nonlocal); - Para_Json::set_json_value(Para_Json::cond_nonlocal,&cond_nonlocal); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::cond_nonlocal,&cond_nonlocal); +#endif } else if (strcmp("bndpar", word) == 0) { read_value(ifs, bndpar); - Para_Json::set_json_value(Para_Json::bndpar,&bndpar); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::bndpar,&bndpar); +#endif } else if (strcmp("kpar", word) == 0) // number of pools { read_value(ifs, kpar); - Para_Json::set_json_value(Para_Json::kpar,&kpar); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::kpar,&kpar); +#endif } else if (strcmp("berry_phase", word) == 0) // berry phase calculation { read_bool(ifs, berry_phase); - Para_Json::set_json_value(Para_Json::berry_phase,&berry_phase); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::berry_phase,&berry_phase); +#endif } else if (strcmp("gdir", word) == 0) // berry phase calculation { read_value(ifs, gdir); - Para_Json::set_json_value(Para_Json::gdir,&gdir); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::gdir,&gdir); +#endif } else if (strcmp("towannier90", word) == 0) // add by jingan for wannier90 { read_bool(ifs, towannier90); - Para_Json::set_json_value(Para_Json::towannier90,&towannier90); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::towannier90,&towannier90); +#endif } else if (strcmp("nnkpfile", word) == 0) // add by jingan for wannier90 { read_value(ifs, nnkpfile); - Para_Json::set_json_value(Para_Json::nnkpfile,&nnkpfile); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::nnkpfile,&nnkpfile); +#endif } else if (strcmp("wannier_spin", word) == 0) // add by jingan for wannier90 { read_value(ifs, wannier_spin); - Para_Json::set_json_value(Para_Json::wannier_spin,&wannier_spin); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::wannier_spin,&wannier_spin); +#endif } else if (strcmp("out_wannier_mmn", word) == 0) // add by renxi for wannier90 { @@ -953,32 +1044,44 @@ bool Input::Read(const std::string &fn) else if (strcmp("dft_functional", word) == 0) { read_value(ifs, dft_functional); - Para_Json::set_json_value(Para_Json::dft_functional,&dft_functional); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::dft_functional,&dft_functional); +#endif } else if (strcmp("xc_temperature", word) == 0) { read_value(ifs, xc_temperature); - Para_Json::set_json_value(Para_Json::xc_temperature,&xc_temperature); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::xc_temperature,&xc_temperature); +#endif } else if (strcmp("nspin", word) == 0) { read_value(ifs, nspin); - Para_Json::set_json_value(Para_Json::nspin,&nspin); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::nspin,&nspin); +#endif } else if (strcmp("nelec", word) == 0) { read_value(ifs, nelec); - Para_Json::set_json_value(Para_Json::nelec,&nelec); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::nelec,&nelec); +#endif } else if (strcmp("nupdown", word) == 0) { read_value(ifs, nupdown); - Para_Json::set_json_value(Para_Json::nupdown,&nupdown); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::nupdown,&nupdown); +#endif } else if (strcmp("lmaxmax", word) == 0) { read_value(ifs, lmaxmax); - Para_Json::set_json_value(Para_Json::lmaxmax,&lmaxmax); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::lmaxmax,&lmaxmax); +#endif } //---------------------------------------------------------- // new function @@ -986,42 +1089,58 @@ bool Input::Read(const std::string &fn) else if (strcmp("basis_type", word) == 0) { read_value(ifs, basis_type); - Para_Json::set_json_value(Para_Json::basis_type,&basis_type); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::basis_type,&basis_type); +#endif } // xiaohui add 2013-09-01 else if (strcmp("ks_solver", word) == 0) { read_value(ifs, ks_solver); - Para_Json::set_json_value(Para_Json::ks_solver,&ks_solver); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::ks_solver,&ks_solver); +#endif } // xiaohui add 2013-09-01 else if (strcmp("search_radius", word) == 0) { read_value(ifs, search_radius); - Para_Json::set_json_value(Para_Json::search_radius,&search_radius); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::search_radius,&search_radius); +#endif } else if (strcmp("search_pbc", word) == 0) { read_bool(ifs, search_pbc); - Para_Json::set_json_value(Para_Json::search_pbc,&search_pbc); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::search_pbc,&search_pbc); +#endif } else if (strcmp("symmetry", word) == 0) { read_value(ifs, symmetry); - Para_Json::set_json_value(Para_Json::symmetry,&symmetry); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::symmetry,&symmetry); +#endif } else if (strcmp("init_vel", word) == 0) { read_bool(ifs, init_vel); - Para_Json::set_json_value(Para_Json::init_vel,&init_vel); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::init_vel,&init_vel); +#endif } else if (strcmp("ref_cell_factor", word) == 0) { read_value(ifs, ref_cell_factor); - Para_Json::set_json_value(Para_Json::ref_cell_factor,&ref_cell_factor); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::ref_cell_factor,&ref_cell_factor); +#endif } else if (strcmp("symmetry_prec", word) == 0) // LiuXh add 2021-08-12, accuracy for symmetry { read_value(ifs, symmetry_prec); - Para_Json::set_json_value(Para_Json::symmetry_precfield,&symmetry_prec); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::symmetry_precfield,&symmetry_prec); +#endif } else if (strcmp("symmetry_autoclose", word) == 0) { @@ -1030,114 +1149,158 @@ bool Input::Read(const std::string &fn) else if (strcmp("cal_force", word) == 0) { read_bool(ifs, cal_force); - Para_Json::set_json_value(Para_Json::cal_force,&cal_force); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::cal_force,&cal_force); +#endif } else if (strcmp("force_thr", word) == 0) { read_value(ifs, force_thr); - Para_Json::set_json_value(Para_Json::force_thr,&force_thr); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::force_thr,&force_thr); +#endif } else if (strcmp("force_thr_ev", word) == 0) { read_value(ifs, force_thr); - Para_Json::set_json_value(Para_Json::force_thr_ev,&force_thr); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::force_thr_ev,&force_thr); +#endif force_thr = force_thr / 13.6058 * 0.529177; } else if (strcmp("force_thr_ev2", word) == 0) { read_value(ifs, force_thr_ev2); - Para_Json::set_json_value(Para_Json::force_thr_ev2,&force_thr_ev2); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::force_thr_ev2,&force_thr_ev2); +#endif } else if (strcmp("stress_thr", word) == 0) { read_value(ifs, stress_thr); - Para_Json::set_json_value(Para_Json::stress_thr,&stress_thr); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::stress_thr,&stress_thr); +#endif } else if (strcmp("press1", word) == 0) { read_value(ifs, press1); - Para_Json::set_json_value(Para_Json::press1,&press1); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::press1,&press1); +#endif } else if (strcmp("press2", word) == 0) { read_value(ifs, press2); - Para_Json::set_json_value(Para_Json::press2,&press2); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::press2,&press2); +#endif } else if (strcmp("press3", word) == 0) { read_value(ifs, press3); - Para_Json::set_json_value(Para_Json::press3,&press3); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::press3,&press3); +#endif } else if (strcmp("cal_stress", word) == 0) { read_bool(ifs, cal_stress); - Para_Json::set_json_value(Para_Json::cal_stress,&cal_stress); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::cal_stress,&cal_stress); +#endif } else if (strcmp("fixed_axes", word) == 0) { read_value(ifs, fixed_axes); - Para_Json::set_json_value(Para_Json::fixed_axes,&fixed_axes); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::fixed_axes,&fixed_axes); +#endif } else if (strcmp("fixed_ibrav", word) == 0) { read_bool(ifs, fixed_ibrav); - Para_Json::set_json_value(Para_Json::fixed_ibrav,&fixed_ibrav); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::fixed_ibrav,&fixed_ibrav); +#endif } else if (strcmp("fixed_atoms", word) == 0) { read_bool(ifs, fixed_atoms); - Para_Json::set_json_value(Para_Json::fixed_atoms,&fixed_atoms); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::fixed_atoms,&fixed_atoms); +#endif } else if (strcmp("relax_method", word) == 0) { read_value(ifs, relax_method); - Para_Json::set_json_value(Para_Json::relax_method,&relax_method); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::relax_method,&relax_method); +#endif } else if (strcmp("relax_cg_thr", word) == 0) // pengfei add 2013-08-15 { read_value(ifs, relax_cg_thr); - Para_Json::set_json_value(Para_Json::relax_cg_thr,&relax_cg_thr); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::relax_cg_thr,&relax_cg_thr); +#endif } else if (strcmp("out_level", word) == 0) { read_value(ifs, out_level); out_md_control = true; - Para_Json::set_json_value(Para_Json::out_level,&out_level); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::out_level,&out_level); +#endif } else if (strcmp("relax_bfgs_w1", word) == 0) { read_value(ifs, relax_bfgs_w1); - Para_Json::set_json_value(Para_Json::relax_bfgs_w1,&relax_bfgs_w1); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::relax_bfgs_w1,&relax_bfgs_w1); +#endif } else if (strcmp("relax_bfgs_w2", word) == 0) { read_value(ifs, relax_bfgs_w2); - Para_Json::set_json_value(Para_Json::relax_bfgs_w2,&relax_bfgs_w2); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::relax_bfgs_w2,&relax_bfgs_w2); +#endif } else if (strcmp("relax_bfgs_rmax", word) == 0) { read_value(ifs, relax_bfgs_rmax); - Para_Json::set_json_value(Para_Json::relax_bfgs_rmax,&relax_bfgs_rmax); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::relax_bfgs_rmax,&relax_bfgs_rmax); +#endif } else if (strcmp("relax_bfgs_rmin", word) == 0) { read_value(ifs, relax_bfgs_rmin); - Para_Json::set_json_value(Para_Json::relax_bfgs_rmin,&relax_bfgs_rmin); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::relax_bfgs_rmin,&relax_bfgs_rmin); +#endif } else if (strcmp("relax_bfgs_init", word) == 0) { read_value(ifs, relax_bfgs_init); - Para_Json::set_json_value(Para_Json::relax_bfgs_init,&relax_bfgs_init); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::relax_bfgs_init,&relax_bfgs_init); +#endif } else if (strcmp("relax_scale_force", word) == 0) { read_value(ifs, relax_scale_force); - Para_Json::set_json_value(Para_Json::relax_scale_force,&relax_scale_force); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::relax_scale_force,&relax_scale_force); +#endif } else if (strcmp("relax_new", word) == 0) { read_bool(ifs, relax_new); - Para_Json::set_json_value(Para_Json::relax_new,&relax_new); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::relax_new,&relax_new); +#endif } else if (strcmp("use_paw", word) == 0) { @@ -1150,7 +1313,9 @@ bool Input::Read(const std::string &fn) { read_bool(ifs, gamma_only); - Para_Json::set_json_value(Para_Json::gamma_only,&gamma_only); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::gamma_only,&gamma_only); +#endif } else if (strcmp("fft_mode", word) == 0) { @@ -1159,7 +1324,9 @@ bool Input::Read(const std::string &fn) else if (strcmp("ecutwfc", word) == 0) { read_value(ifs, ecutwfc); - Para_Json::set_json_value(Para_Json::ecutwfc,&ecutwfc); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::ecutwfc,&ecutwfc); +#endif } else if (strcmp("ecutrho", word) == 0) { @@ -1168,36 +1335,48 @@ bool Input::Read(const std::string &fn) else if (strcmp("nx", word) == 0) { read_value(ifs, nx); - Para_Json::set_json_value(Para_Json::nx,&nx); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::nx,&nx); +#endif ncx = nx; } else if (strcmp("ny", word) == 0) { read_value(ifs, ny); - Para_Json::set_json_value(Para_Json::ny,&ny); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::ny,&ny); +#endif ncy = ny; } else if (strcmp("nz", word) == 0) { read_value(ifs, nz); - Para_Json::set_json_value(Para_Json::nz,&nz); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::nz,&nz); +#endif ncz = nz; } else if (strcmp("bx", word) == 0) { read_value(ifs, bx); - Para_Json::set_json_value(Para_Json::bx,&bx); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::bx,&bx); +#endif } else if (strcmp("by", word) == 0) { read_value(ifs, by); - Para_Json::set_json_value(Para_Json::by,&by); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::by,&by); +#endif } else if (strcmp("bz", word) == 0) { read_value(ifs, bz); - Para_Json::set_json_value(Para_Json::bz,&bz); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::bz,&bz); +#endif } else if (strcmp("ndx", word) == 0) { @@ -1233,82 +1412,110 @@ bool Input::Read(const std::string &fn) else if (strcmp("diago_proc", word) == 0) { read_value(ifs, diago_proc); - Para_Json::set_json_value(Para_Json::diago_proc,&diago_proc); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::diago_proc,&diago_proc); +#endif } else if (strcmp("pw_diag_nmax", word) == 0) { read_value(ifs, pw_diag_nmax); - Para_Json::set_json_value(Para_Json::pw_diag_nmax,&pw_diag_nmax); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::pw_diag_nmax,&pw_diag_nmax); +#endif } else if (strcmp("diago_cg_prec", word) == 0) // mohan add 2012-03-31 { read_value(ifs, diago_cg_prec); - //Para_Json::set_json_value(Para_Json::diago_cg_prec,&diago_cg_prec); + } else if (strcmp("pw_diag_ndim", word) == 0) { read_value(ifs, pw_diag_ndim); - Para_Json::set_json_value(Para_Json::pw_diag_ndim,&pw_diag_ndim); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::pw_diag_ndim,&pw_diag_ndim); +#endif } else if (strcmp("pw_diag_thr", word) == 0) { read_value(ifs, pw_diag_thr); - Para_Json::set_json_value(Para_Json::pw_diag_thr,&pw_diag_thr); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::pw_diag_thr,&pw_diag_thr); +#endif } else if (strcmp("nb2d", word) == 0) { read_value(ifs, nb2d); - Para_Json::set_json_value(Para_Json::nb2d,&nb2d); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::nb2d,&nb2d); +#endif } else if (strcmp("nurse", word) == 0) { read_value(ifs, nurse); - //Para_Json::set_json_value(Para_Json::nurse,&nurse); + } else if (strcmp("colour", word) == 0) { read_bool(ifs, colour); - Para_Json::set_json_value(Para_Json::colour,&colour); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::colour,&colour); +#endif } else if (strcmp("nbspline", word) == 0) { read_value(ifs, nbspline); - Para_Json::set_json_value(Para_Json::nbspline, line); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::nbspline, line); +#endif } else if (strcmp("t_in_h", word) == 0) { read_bool(ifs, t_in_h); - Para_Json::set_json_value(Para_Json::t_in_h,&t_in_h); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::t_in_h,&t_in_h); +#endif } else if (strcmp("vl_in_h", word) == 0) { read_bool(ifs, vl_in_h); - Para_Json::set_json_value(Para_Json::vl_in_h,&vl_in_h); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::vl_in_h,&vl_in_h); +#endif } else if (strcmp("vnl_in_h", word) == 0) { read_bool(ifs, vnl_in_h); - Para_Json::set_json_value(Para_Json::vnl_in_h,&vnl_in_h); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::vnl_in_h,&vnl_in_h); +#endif } else if (strcmp("vh_in_h", word) == 0) { read_bool(ifs, vh_in_h); - Para_Json::set_json_value(Para_Json::vh_in_h,&vh_in_h); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::vh_in_h,&vh_in_h); +#endif } else if (strcmp("vion_in_h", word) == 0) { read_bool(ifs, vion_in_h); - Para_Json::set_json_value(Para_Json::vion_in_h,&vion_in_h); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::vion_in_h,&vion_in_h); +#endif } else if (strcmp("test_force", word) == 0) { read_bool(ifs, test_force); - Para_Json::set_json_value(Para_Json::test_force,&test_force); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::test_force,&test_force); +#endif } else if (strcmp("test_stress", word) == 0) { read_bool(ifs, test_stress); - Para_Json::set_json_value(Para_Json::test_stress,&test_stress); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::test_stress,&test_stress); +#endif } //---------------------------------------------------------- // iteration @@ -1316,27 +1523,37 @@ bool Input::Read(const std::string &fn) else if (strcmp("scf_thr", word) == 0) { read_value(ifs, scf_thr); - Para_Json::set_json_value(Para_Json::scf_thr,&scf_thr); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::scf_thr,&scf_thr); +#endif } else if (strcmp("scf_thr_type", word) == 0) { read_value(ifs, scf_thr_type); - Para_Json::set_json_value(Para_Json::scf_thr_type,&scf_thr_type); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::scf_thr_type,&scf_thr_type); +#endif } else if (strcmp("scf_nmax", word) == 0) { read_value(ifs, scf_nmax); - Para_Json::set_json_value(Para_Json::scf_nmax,&scf_nmax); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::scf_nmax,&scf_nmax); +#endif } else if (strcmp("relax_nmax", word) == 0) { read_value(ifs, this->relax_nmax); - Para_Json::set_json_value(Para_Json::relax_nmax,&relax_nmax); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::relax_nmax,&relax_nmax); +#endif } else if (strcmp("out_stru", word) == 0) { read_bool(ifs, out_stru); - Para_Json::set_json_value(Para_Json::out_stru,&out_stru); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::out_stru,&out_stru); +#endif } //---------------------------------------------------------- // occupation @@ -1348,12 +1565,16 @@ bool Input::Read(const std::string &fn) else if (strcmp("smearing_method", word) == 0) { read_value(ifs, smearing_method); - Para_Json::set_json_value(Para_Json::smearing_method,&smearing_method); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::smearing_method,&smearing_method); +#endif } else if (strcmp("smearing_sigma", word) == 0) { read_value(ifs, smearing_sigma); - Para_Json::set_json_value(Para_Json::smearing_sigma,&smearing_sigma); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::smearing_sigma,&smearing_sigma); +#endif } else if (strcmp("smearing_sigma_temp", word) == 0) { @@ -1367,22 +1588,30 @@ bool Input::Read(const std::string &fn) else if (strcmp("mixing_type", word) == 0) { read_value(ifs, mixing_mode); - Para_Json::set_json_value(Para_Json::mixing_type,&mixing_mode); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::mixing_type,&mixing_mode); +#endif } else if (strcmp("mixing_beta", word) == 0) { read_value(ifs, mixing_beta); - Para_Json::set_json_value(Para_Json::mixing_beta,&mixing_beta); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::mixing_beta,&mixing_beta); +#endif } else if (strcmp("mixing_ndim", word) == 0) { read_value(ifs, mixing_ndim); - Para_Json::set_json_value(Para_Json::mixing_ndim,&mixing_ndim); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::mixing_ndim,&mixing_ndim); +#endif } else if (strcmp("mixing_gg0", word) == 0) // mohan add 2014-09-27 { read_value(ifs, mixing_gg0); - Para_Json::set_json_value(Para_Json::mixing_gg0,&mixing_gg0); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::mixing_gg0,&mixing_gg0); +#endif } else if (strcmp("mixing_beta_mag", word) == 0) { @@ -1399,12 +1628,16 @@ bool Input::Read(const std::string &fn) else if (strcmp("mixing_tau", word) == 0) { read_bool(ifs, mixing_tau); - Para_Json::set_json_value(Para_Json::mixing_tau,&mixing_tau); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::mixing_tau,&mixing_tau); +#endif } else if (strcmp("mixing_dftu", word) == 0) { read_bool(ifs, mixing_dftu); - Para_Json::set_json_value(Para_Json::mixing_dftu,&mixing_dftu); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::mixing_dftu,&mixing_dftu); +#endif } //---------------------------------------------------------- // charge / potential / wavefunction @@ -1412,12 +1645,16 @@ bool Input::Read(const std::string &fn) else if (strcmp("read_file_dir", word) == 0) { read_value(ifs, read_file_dir); - Para_Json::set_json_value(Para_Json::read_file_dir,&read_file_dir); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::read_file_dir,&read_file_dir); +#endif } else if (strcmp("init_wfc", word) == 0) { read_value(ifs, init_wfc); - Para_Json::set_json_value(Para_Json::init_wfc,&init_wfc); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::init_wfc,&init_wfc); +#endif } else if (strcmp("psi_initializer", word) == 0) { @@ -1426,192 +1663,256 @@ bool Input::Read(const std::string &fn) else if (strcmp("mem_saver", word) == 0) { read_value(ifs, mem_saver); - Para_Json::set_json_value(Para_Json::mem_saver,&mem_saver); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::mem_saver,&mem_saver); +#endif } else if (strcmp("printe", word) == 0) { read_value(ifs, printe); - Para_Json::set_json_value(Para_Json::printe,&printe); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::printe,&printe); +#endif } else if (strcmp("init_chg", word) == 0) { read_value(ifs, init_chg); - Para_Json::set_json_value(Para_Json::init_chg,&init_chg); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::init_chg,&init_chg); +#endif } else if (strcmp("chg_extrap", word) == 0) // xiaohui modify 2015-02-01 { read_value(ifs, chg_extrap); // xiaohui modify 2015-02-01 - Para_Json::set_json_value(Para_Json::chg_extrap,&chg_extrap); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::chg_extrap,&chg_extrap); +#endif } else if (strcmp("out_freq_elec", word) == 0) { read_value(ifs, out_freq_elec); - Para_Json::set_json_value(Para_Json::out_freq_elec,&out_freq_elec); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::out_freq_elec,&out_freq_elec); +#endif } else if (strcmp("out_freq_ion", word) == 0) { read_value(ifs, out_freq_ion); - Para_Json::set_json_value(Para_Json::out_freq_ion,&out_freq_ion); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::out_freq_ion,&out_freq_ion); +#endif } else if (strcmp("out_chg", word) == 0) { read_bool(ifs, out_chg); - Para_Json::set_json_value(Para_Json::out_chg,&out_chg); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::out_chg,&out_chg); +#endif } else if (strcmp("out_dm", word) == 0) { read_bool(ifs, out_dm); - Para_Json::set_json_value(Para_Json::out_dm,&out_dm); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::out_dm,&out_dm); +#endif } else if (strcmp("out_dm1", word) == 0) { read_bool(ifs, out_dm1); - Para_Json::set_json_value(Para_Json::out_dm1,&out_dm1); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::out_dm1,&out_dm1); +#endif } else if (strcmp("out_bandgap", word) == 0) // for bandgap printing { read_bool(ifs, out_bandgap); - Para_Json::set_json_value(Para_Json::out_bandgap,&out_bandgap); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::out_bandgap,&out_bandgap); +#endif } else if (strcmp("deepks_out_labels", word) == 0) // caoyu added 2020-11-24, mohan modified 2021-01-03 { read_bool(ifs, deepks_out_labels); - //Para_Json::set_json_value(Para_Json::deepks_out_labels,&deepks_out_labels); + } else if (strcmp("deepks_scf", word) == 0) // caoyu added 2020-11-24, mohan modified 2021-01-03 { read_bool(ifs, deepks_scf); - //Para_Json::set_json_value(Para_Json::deepks_scf,&deepks_scf); + } else if (strcmp("deepks_bandgap", word) == 0) // caoyu added 2020-11-24, mohan modified 2021-01-03 { read_bool(ifs, deepks_bandgap); - //Para_Json::set_json_value(Para_Json::deepks_bandgap,&deepks_bandgap); + } else if (strcmp("deepks_out_unittest", word) == 0) // mohan added 2021-01-03 { read_bool(ifs, deepks_out_unittest); - //Para_Json::set_json_value(Para_Json::deepks_out_unittest,&deepks_out_unittest); + } else if (strcmp("deepks_model", word) == 0) // caoyu added 2021-06-03 { read_value(ifs, deepks_model); - //Para_Json::set_json_value(Para_Json::deepks_model,&deepks_model); + } else if (strcmp("out_pot", word) == 0) { read_value(ifs, out_pot); - Para_Json::set_json_value(Para_Json::out_pot,&out_pot); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::out_pot,&out_pot); +#endif } else if (strcmp("out_wfc_pw", word) == 0) { read_value(ifs, out_wfc_pw); - Para_Json::set_json_value(Para_Json::out_wfc_pw,&out_wfc_pw); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::out_wfc_pw,&out_wfc_pw); +#endif } else if (strcmp("out_wfc_r", word) == 0) { read_bool(ifs, out_wfc_r); - Para_Json::set_json_value(Para_Json::out_wfc_r,&out_wfc_r); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::out_wfc_r,&out_wfc_r); +#endif } // mohan add 20090909 else if (strcmp("out_dos", word) == 0) { read_value(ifs, out_dos); - Para_Json::set_json_value(Para_Json::out_dos,&out_dos); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::out_dos,&out_dos); +#endif } else if (strcmp("out_band", word) == 0) { read_bool(ifs, out_band); - Para_Json::set_json_value(Para_Json::out_band,&out_band); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::out_band,&out_band); +#endif } else if (strcmp("out_proj_band", word) == 0) { read_bool(ifs, out_proj_band); - Para_Json::set_json_value(Para_Json::out_proj_band,&out_proj_band); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::out_proj_band,&out_proj_band); +#endif } else if (strcmp("out_mat_hs", word) == 0) { read_bool(ifs, out_mat_hs); - Para_Json::set_json_value(Para_Json::out_mat_hs,&out_mat_hs); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::out_mat_hs,&out_mat_hs); +#endif } // LiuXh add 2019-07-15 else if (strcmp("out_mat_hs2", word) == 0) { read_bool(ifs, out_mat_hs2); - Para_Json::set_json_value(Para_Json::out_mat_hs2,&out_mat_hs2); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::out_mat_hs2,&out_mat_hs2); +#endif } else if (strcmp("out_mat_t", word) == 0) { read_bool(ifs, out_mat_t); - Para_Json::set_json_value(Para_Json::out_mat_t,&out_mat_t); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::out_mat_t,&out_mat_t); +#endif } else if (strcmp("out_mat_dh", word) == 0) { read_bool(ifs, out_mat_dh); - Para_Json::set_json_value(Para_Json::out_mat_dh,&out_mat_dh); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::out_mat_dh,&out_mat_dh); +#endif } else if (strcmp("out_interval", word) == 0) { read_value(ifs, out_interval); - Para_Json::set_json_value(Para_Json::out_interval,&out_interval); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::out_interval,&out_interval); +#endif } else if (strcmp("out_app_flag", word) == 0) { read_bool(ifs, out_app_flag); - Para_Json::set_json_value(Para_Json::out_app_flag,&out_app_flag); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::out_app_flag,&out_app_flag); +#endif } else if (strcmp("out_mat_r", word) == 0) { read_bool(ifs, out_mat_r); - Para_Json::set_json_value(Para_Json::out_mat_r,&out_mat_r); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::out_mat_r,&out_mat_r); +#endif } else if (strcmp("out_wfc_lcao", word) == 0) { read_value(ifs, out_wfc_lcao); - Para_Json::set_json_value(Para_Json::out_wfc_lcao,&out_wfc_lcao); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::out_wfc_lcao,&out_wfc_lcao); +#endif } else if (strcmp("out_alllog", word) == 0) { read_bool(ifs, out_alllog); - Para_Json::set_json_value(Para_Json::out_alllog,&out_alllog); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::out_alllog,&out_alllog); +#endif } else if (strcmp("out_element_info", word) == 0) { read_bool(ifs, out_element_info); - Para_Json::set_json_value(Para_Json::out_element_info,&out_element_info); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::out_element_info,&out_element_info); +#endif } else if (strcmp("dos_emin_ev", word) == 0) { read_value(ifs, dos_emin_ev); dos_setemin = true; - Para_Json::set_json_value(Para_Json::dos_emin_ev,&dos_emin_ev); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::dos_emin_ev,&dos_emin_ev); +#endif } else if (strcmp("dos_emax_ev", word) == 0) { read_value(ifs, dos_emax_ev); - Para_Json::set_json_value(Para_Json::dos_emax_ev,&dos_emax_ev); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::dos_emax_ev,&dos_emax_ev); +#endif dos_setemax = true; } else if (strcmp("dos_edelta_ev", word) == 0) { read_value(ifs, dos_edelta_ev); - Para_Json::set_json_value(Para_Json::dos_edelta_ev,&dos_edelta_ev); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::dos_edelta_ev,&dos_edelta_ev); +#endif } else if (strcmp("dos_scale", word) == 0) { read_value(ifs, dos_scale); - Para_Json::set_json_value(Para_Json::dos_scale,&dos_scale); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::dos_scale,&dos_scale); +#endif } else if (strcmp("dos_sigma", word) == 0) { read_value(ifs, dos_sigma); - Para_Json::set_json_value(Para_Json::dos_sigma,&dos_sigma); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::dos_sigma,&dos_sigma); +#endif } else if (strcmp("dos_nche", word) == 0) { read_value(ifs, dos_nche); - Para_Json::set_json_value(Para_Json::dos_nche,&dos_nche); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::dos_nche,&dos_nche); +#endif } //---------------------------------------------------------- @@ -1621,22 +1922,30 @@ bool Input::Read(const std::string &fn) else if (strcmp("lcao_ecut", word) == 0) { read_value(ifs, lcao_ecut); - Para_Json::set_json_value(Para_Json::lcao_ecut,&lcao_ecut); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::lcao_ecut,&lcao_ecut); +#endif } else if (strcmp("lcao_dk", word) == 0) { read_value(ifs, lcao_dk); - Para_Json::set_json_value(Para_Json::lcao_dk,&lcao_dk); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::lcao_dk,&lcao_dk); +#endif } else if (strcmp("lcao_dr", word) == 0) { read_value(ifs, lcao_dr); - Para_Json::set_json_value(Para_Json::lcao_dr,&lcao_dr); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::lcao_dr,&lcao_dr); +#endif } else if (strcmp("lcao_rmax", word) == 0) { read_value(ifs, lcao_rmax); - Para_Json::set_json_value(Para_Json::lcao_rmax,&lcao_rmax); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::lcao_rmax,&lcao_rmax); +#endif } //---------------------------------------------------------- // Molecule Dynamics @@ -1645,183 +1954,255 @@ bool Input::Read(const std::string &fn) else if (strcmp("md_type", word) == 0) { read_value(ifs, mdp.md_type); - Para_Json::set_json_value(Para_Json::md_type,&mdp.md_type); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::md_type,&mdp.md_type); +#endif } else if (strcmp("md_thermostat", word) == 0) { read_value(ifs, mdp.md_thermostat); - Para_Json::set_json_value(Para_Json::md_thermostat,&mdp.md_thermostat); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::md_thermostat,&mdp.md_thermostat); +#endif } else if (strcmp("md_nraise", word) == 0) { read_value(ifs, mdp.md_nraise); - Para_Json::set_json_value(Para_Json::md_nraise,&mdp.md_nraise); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::md_nraise,&mdp.md_nraise); +#endif } else if (strcmp("cal_syns", word) == 0) { read_value(ifs, cal_syns); - Para_Json::set_json_value(Para_Json::cal_syns,&cal_syns); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::cal_syns,&cal_syns); +#endif } else if (strcmp("dmax", word) == 0) { read_value(ifs, dmax); - Para_Json::set_json_value(Para_Json::dmax,&dmax); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::dmax,&dmax); +#endif } else if (strcmp("md_tolerance", word) == 0) { read_value(ifs, mdp.md_tolerance); - Para_Json::set_json_value(Para_Json::md_tolerance,&mdp.md_tolerance); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::md_tolerance,&mdp.md_tolerance); +#endif } else if (strcmp("md_nstep", word) == 0) { read_value(ifs, mdp.md_nstep); - Para_Json::set_json_value(Para_Json::md_nstep,&mdp.md_nstep); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::md_nstep,&mdp.md_nstep); +#endif } else if (strcmp("md_dt", word) == 0) { read_value(ifs, mdp.md_dt); - Para_Json::set_json_value(Para_Json::md_dt,&mdp.md_dt); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::md_dt,&mdp.md_dt); +#endif } else if (strcmp("md_tchain", word) == 0) { read_value(ifs, mdp.md_tchain); - Para_Json::set_json_value(Para_Json::md_tchain,&mdp.md_tchain); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::md_tchain,&mdp.md_tchain); +#endif } else if (strcmp("md_tfirst", word) == 0) { read_value(ifs, mdp.md_tfirst); - Para_Json::set_json_value(Para_Json::md_tfirst,&mdp.md_tfirst); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::md_tfirst,&mdp.md_tfirst); +#endif } else if (strcmp("md_tlast", word) == 0) { read_value(ifs, mdp.md_tlast); - Para_Json::set_json_value(Para_Json::md_tlast,&mdp.md_tlast); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::md_tlast,&mdp.md_tlast); +#endif } else if (strcmp("md_dumpfreq", word) == 0) { read_value(ifs, mdp.md_dumpfreq); - Para_Json::set_json_value(Para_Json::md_dumpfreq,&mdp.md_dumpfreq); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::md_dumpfreq,&mdp.md_dumpfreq); +#endif } else if (strcmp("md_restartfreq", word) == 0) { read_value(ifs, mdp.md_restartfreq); - Para_Json::set_json_value(Para_Json::md_restartfreq,&mdp.md_restartfreq); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::md_restartfreq,&mdp.md_restartfreq); +#endif } else if (strcmp("md_seed", word) == 0) { read_value(ifs, mdp.md_seed); - Para_Json::set_json_value(Para_Json::md_seed,&mdp.md_seed); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::md_seed,&mdp.md_seed); +#endif } else if (strcmp("md_prec_level", word) == 0) { read_value(ifs, mdp.md_prec_level); - Para_Json::set_json_value(Para_Json::md_prec_level,&mdp.md_prec_level); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::md_prec_level,&mdp.md_prec_level); +#endif } else if (strcmp("md_restart", word) == 0) { read_bool(ifs, mdp.md_restart); - Para_Json::set_json_value(Para_Json::md_restart,&mdp.md_restart); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::md_restart,&mdp.md_restart); +#endif } else if (strcmp("md_pmode", word) == 0) { read_value(ifs, mdp.md_pmode); - Para_Json::set_json_value(Para_Json::md_pmode,&mdp.md_pmode); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::md_pmode,&mdp.md_pmode); +#endif } else if (strcmp("md_pcouple", word) == 0) { read_value(ifs, mdp.md_pcouple); - Para_Json::set_json_value(Para_Json::md_pcouple,&mdp.md_pcouple); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::md_pcouple,&mdp.md_pcouple); +#endif } else if (strcmp("md_pchain", word) == 0) { read_value(ifs, mdp.md_pchain); - Para_Json::set_json_value(Para_Json::md_pchain,&mdp.md_pchain); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::md_pchain,&mdp.md_pchain); +#endif } else if (strcmp("md_pfirst", word) == 0) { read_value(ifs, mdp.md_pfirst); - Para_Json::set_json_value(Para_Json::md_pfirst,&mdp.md_pfirst); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::md_pfirst,&mdp.md_pfirst); +#endif } else if (strcmp("md_plast", word) == 0) { read_value(ifs, mdp.md_plast); - Para_Json::set_json_value(Para_Json::md_plast,&mdp.md_plast); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::md_plast,&mdp.md_plast); +#endif } else if (strcmp("md_pfreq", word) == 0) { read_value(ifs, mdp.md_pfreq); - Para_Json::set_json_value(Para_Json::md_pfreq,&mdp.md_pfreq); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::md_pfreq,&mdp.md_pfreq); +#endif } else if (strcmp("lj_rcut", word) == 0) { read_value(ifs, mdp.lj_rcut); - Para_Json::set_json_value(Para_Json::lj_rcut,&mdp.lj_rcut); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::lj_rcut,&mdp.lj_rcut); +#endif } else if (strcmp("lj_epsilon", word) == 0) { read_value(ifs, mdp.lj_epsilon); - Para_Json::set_json_value(Para_Json::lj_epsilon,&mdp.lj_epsilon); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::lj_epsilon,&mdp.lj_epsilon); +#endif } else if (strcmp("lj_sigma", word) == 0) { read_value(ifs, mdp.lj_sigma); - Para_Json::set_json_value(Para_Json::lj_sigma,&mdp.lj_sigma); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::lj_sigma,&mdp.lj_sigma); +#endif } else if (strcmp("msst_direction", word) == 0) { read_value(ifs, mdp.msst_direction); - Para_Json::set_json_value(Para_Json::msst_direction,&mdp.msst_direction); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::msst_direction,&mdp.msst_direction); +#endif } else if (strcmp("msst_vel", word) == 0) { read_value(ifs, mdp.msst_vel); - Para_Json::set_json_value(Para_Json::msst_vel,&mdp.msst_vel); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::msst_vel,&mdp.msst_vel); +#endif } else if (strcmp("msst_vis", word) == 0) { read_value(ifs, mdp.msst_vis); - Para_Json::set_json_value(Para_Json::msst_vis,&mdp.msst_vis); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::msst_vis,&mdp.msst_vis); +#endif } else if (strcmp("msst_tscale", word) == 0) { read_value(ifs, mdp.msst_tscale); - Para_Json::set_json_value(Para_Json::msst_tscale,&mdp.msst_tscale); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::msst_tscale,&mdp.msst_tscale); +#endif } else if (strcmp("msst_qmass", word) == 0) { read_value(ifs, mdp.msst_qmass); - Para_Json::set_json_value(Para_Json::msst_qmass,&mdp.msst_qmass); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::msst_qmass,&mdp.msst_qmass); +#endif } else if (strcmp("md_tfreq", word) == 0) { read_value(ifs, mdp.md_tfreq); - Para_Json::set_json_value(Para_Json::md_tfreq,&mdp.md_tfreq); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::md_tfreq,&mdp.md_tfreq); +#endif } else if (strcmp("md_damp", word) == 0) { read_value(ifs, mdp.md_damp); - Para_Json::set_json_value(Para_Json::md_damp,&mdp.md_damp); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::md_damp,&mdp.md_damp); +#endif } else if (strcmp("pot_file", word) == 0) { read_value(ifs, mdp.pot_file); - Para_Json::set_json_value(Para_Json::pot_file,&mdp.pot_file); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::pot_file,&mdp.pot_file); +#endif } else if (strcmp("dump_force", word) == 0) { read_bool(ifs, mdp.dump_force); - Para_Json::set_json_value(Para_Json::dump_force,&mdp.dump_force); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::dump_force,&mdp.dump_force); +#endif } else if (strcmp("dump_vel", word) == 0) { read_bool(ifs, mdp.dump_vel); - Para_Json::set_json_value(Para_Json::dump_vel,&mdp.dump_vel); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::dump_vel,&mdp.dump_vel); +#endif } else if (strcmp("dump_virial", word) == 0) { read_bool(ifs, mdp.dump_virial); - Para_Json::set_json_value(Para_Json::dump_virial,&mdp.dump_virial); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::dump_virial,&mdp.dump_virial); +#endif } //---------------------------------------------------------- // efield and dipole correction @@ -1830,32 +2211,44 @@ bool Input::Read(const std::string &fn) else if (strcmp("efield_flag", word) == 0) { read_bool(ifs, efield_flag); - Para_Json::set_json_value(Para_Json::efield_flag,&efield_flag); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::efield_flag,&efield_flag); +#endif } else if (strcmp("dip_cor_flag", word) == 0) { read_bool(ifs, dip_cor_flag); - Para_Json::set_json_value(Para_Json::dip_cor_flag,&dip_cor_flag); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::dip_cor_flag,&dip_cor_flag); +#endif } else if (strcmp("efield_dir", word) == 0) { read_value(ifs, efield_dir); - Para_Json::set_json_value(Para_Json::efield_dir,&efield_dir); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::efield_dir,&efield_dir); +#endif } else if (strcmp("efield_pos_max", word) == 0) { read_value(ifs, efield_pos_max); - Para_Json::set_json_value(Para_Json::efield_pos_max,&efield_pos_max); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::efield_pos_max,&efield_pos_max); +#endif } else if (strcmp("efield_pos_dec", word) == 0) { read_value(ifs, efield_pos_dec); - Para_Json::set_json_value(Para_Json::efield_pos_dec,&efield_pos_dec); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::efield_pos_dec,&efield_pos_dec); +#endif } else if (strcmp("efield_amp", word) == 0) { read_value(ifs, efield_amp); - Para_Json::set_json_value(Para_Json::efield_amp,&efield_amp); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::efield_amp,&efield_amp); +#endif } //---------------------------------------------------------- // gatefield (compensating charge) @@ -1864,37 +2257,49 @@ bool Input::Read(const std::string &fn) else if (strcmp("gate_flag", word) == 0) { read_bool(ifs, gate_flag); - Para_Json::set_json_value(Para_Json::gate_flag,&gate_flag); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::gate_flag,&gate_flag); +#endif } else if (strcmp("zgate", word) == 0) { read_value(ifs, zgate); - Para_Json::set_json_value(Para_Json::zgate,&zgate); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::zgate,&zgate); +#endif } else if (strcmp("relax", word) == 0) { read_bool(ifs, relax); - //Para_Json::set_json_value(Para_Json::relax,&relax); + } else if (strcmp("block", word) == 0) { read_bool(ifs, block); - Para_Json::set_json_value(Para_Json::block,&block); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::block,&block); +#endif } else if (strcmp("block_down", word) == 0) { read_value(ifs, block_down); - Para_Json::set_json_value(Para_Json::block_down,&block_down); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::block_down,&block_down); +#endif } else if (strcmp("block_up", word) == 0) { read_value(ifs, block_up); - Para_Json::set_json_value(Para_Json::block_up,&block_up); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::block_up,&block_up); +#endif } else if (strcmp("block_height", word) == 0) { read_value(ifs, block_height); - Para_Json::set_json_value(Para_Json::block_height,&block_height); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::block_height,&block_height); +#endif } //---------------------------------------------------------- // tddft @@ -1903,162 +2308,224 @@ bool Input::Read(const std::string &fn) else if (strcmp("td_force_dt", word) == 0) { read_value(ifs, td_force_dt); - //Para_Json::set_json_value(Para_Json::td_force_dt,&td_force_dt); + } else if (strcmp("td_vext", word) == 0) { read_value(ifs, td_vext); - Para_Json::set_json_value(Para_Json::td_vext,&td_vext); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::td_vext,&td_vext); +#endif } else if (strcmp("td_vext_dire", word) == 0) { getline(ifs, td_vext_dire); - Para_Json::set_json_value(Para_Json::td_vext_dire,&td_vext_dire); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::td_vext_dire,&td_vext_dire); +#endif } else if (strcmp("out_dipole", word) == 0) { read_value(ifs, out_dipole); - Para_Json::set_json_value(Para_Json::td_out_dipole,&out_dipole); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::td_out_dipole,&out_dipole); +#endif } else if (strcmp("out_efield", word) == 0) { read_value(ifs, out_efield); - Para_Json::set_json_value(Para_Json::td_out_efield,&out_efield); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::td_out_efield,&out_efield); +#endif } else if (strcmp("td_print_eij", word) == 0) { read_value(ifs, td_print_eij); - Para_Json::set_json_value(Para_Json::td_print_eij,&td_print_eij); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::td_print_eij,&td_print_eij); +#endif } else if (strcmp("td_edm", word) == 0) { read_value(ifs, td_edm); - Para_Json::set_json_value(Para_Json::td_edm,&td_edm); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::td_edm,&td_edm); +#endif } else if (strcmp("td_propagator", word) == 0) { read_value(ifs, propagator); - Para_Json::set_json_value(Para_Json::td_propagator,&propagator); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::td_propagator,&propagator); +#endif } else if (strcmp("td_stype", word) == 0) { read_value(ifs, td_stype); - Para_Json::set_json_value(Para_Json::td_stype,&td_stype); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::td_stype,&td_stype); +#endif } else if (strcmp("td_ttype", word) == 0) { getline(ifs, td_ttype); - Para_Json::set_json_value(Para_Json::td_ttype,&td_ttype); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::td_ttype,&td_ttype); +#endif } else if (strcmp("td_tstart", word) == 0) { read_value(ifs, td_tstart); - Para_Json::set_json_value(Para_Json::td_tstart,&td_tstart); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::td_tstart,&td_tstart); +#endif } else if (strcmp("td_tend", word) == 0) { read_value(ifs, td_tend); - Para_Json::set_json_value(Para_Json::td_tend,&td_tend); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::td_tend,&td_tend); +#endif } else if (strcmp("td_lcut1", word) == 0) { read_value(ifs, td_lcut1); - Para_Json::set_json_value(Para_Json::td_lcut1,&td_lcut1); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::td_lcut1,&td_lcut1); +#endif } else if (strcmp("td_lcut2", word) == 0) { read_value(ifs, td_lcut2); - Para_Json::set_json_value(Para_Json::td_lcut2,&td_lcut2); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::td_lcut2,&td_lcut2); +#endif } else if (strcmp("td_gauss_freq", word) == 0) { getline(ifs, td_gauss_freq); - Para_Json::set_json_value(Para_Json::td_gauss_freq,&td_gauss_freq); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::td_gauss_freq,&td_gauss_freq); +#endif } else if (strcmp("td_gauss_phase", word) == 0) { getline(ifs, td_gauss_phase); - Para_Json::set_json_value(Para_Json::td_gauss_phase,&td_gauss_phase); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::td_gauss_phase,&td_gauss_phase); +#endif } else if (strcmp("td_gauss_sigma", word) == 0) { getline(ifs, td_gauss_sigma); - Para_Json::set_json_value(Para_Json::td_gauss_sigma,&td_gauss_sigma); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::td_gauss_sigma,&td_gauss_sigma); +#endif } else if (strcmp("td_gauss_t0", word) == 0) { getline(ifs, td_gauss_t0); - Para_Json::set_json_value(Para_Json::td_gauss_t0,&td_gauss_t0); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::td_gauss_t0,&td_gauss_t0); +#endif } else if (strcmp("td_gauss_amp", word) == 0) { getline(ifs, td_gauss_amp); - Para_Json::set_json_value(Para_Json::td_gauss_amp,&td_gauss_amp); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::td_gauss_amp,&td_gauss_amp); +#endif } else if (strcmp("td_trape_freq", word) == 0) { getline(ifs, td_trape_freq); - Para_Json::set_json_value(Para_Json::td_trape_freq,&td_gauss_freq); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::td_trape_freq,&td_gauss_freq); +#endif } else if (strcmp("td_trape_phase", word) == 0) { getline(ifs, td_trape_phase); - Para_Json::set_json_value(Para_Json::td_trape_phase,&td_trape_phase); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::td_trape_phase,&td_trape_phase); +#endif } else if (strcmp("td_trape_t1", word) == 0) { getline(ifs, td_trape_t1); - Para_Json::set_json_value(Para_Json::td_trape_t1,&td_trape_t1); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::td_trape_t1,&td_trape_t1); +#endif } else if (strcmp("td_trape_t2", word) == 0) { getline(ifs, td_trape_t2); - Para_Json::set_json_value(Para_Json::td_trape_t2,&td_trape_t2); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::td_trape_t2,&td_trape_t2); +#endif } else if (strcmp("td_trape_t3", word) == 0) { getline(ifs, td_trape_t3); - Para_Json::set_json_value(Para_Json::td_trape_t3,&td_trape_t3); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::td_trape_t3,&td_trape_t3); +#endif } else if (strcmp("td_trape_amp", word) == 0) { getline(ifs, td_trape_amp); - Para_Json::set_json_value(Para_Json::td_trape_amp,&td_trape_amp); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::td_trape_amp,&td_trape_amp); +#endif } else if (strcmp("td_trigo_freq1", word) == 0) { getline(ifs, td_trigo_freq1); - Para_Json::set_json_value(Para_Json::td_trigo_freq1,&td_trigo_freq1); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::td_trigo_freq1,&td_trigo_freq1); +#endif } else if (strcmp("td_trigo_freq2", word) == 0) { getline(ifs, td_trigo_freq2); - Para_Json::set_json_value(Para_Json::td_trigo_freq2,&td_trigo_freq2); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::td_trigo_freq2,&td_trigo_freq2); +#endif } else if (strcmp("td_trigo_phase1", word) == 0) { getline(ifs, td_trigo_phase1); - Para_Json::set_json_value(Para_Json::td_trigo_phase1,&td_trigo_phase1); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::td_trigo_phase1,&td_trigo_phase1); +#endif } else if (strcmp("td_trigo_phase2", word) == 0) { getline(ifs, td_trigo_phase2); - Para_Json::set_json_value(Para_Json::td_trigo_phase2,&td_trigo_phase2); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::td_trigo_phase2,&td_trigo_phase2); +#endif } else if (strcmp("td_trigo_amp", word) == 0) { getline(ifs, td_trigo_amp); - Para_Json::set_json_value(Para_Json::td_trigo_amp,&td_trigo_amp); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::td_trigo_amp,&td_trigo_amp); +#endif } else if (strcmp("td_heavi_t0", word) == 0) { getline(ifs, td_heavi_t0); - Para_Json::set_json_value(Para_Json::td_heavi_t0,&td_heavi_t0); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::td_heavi_t0,&td_heavi_t0); +#endif } else if (strcmp("td_heavi_amp", word) == 0) { getline(ifs, td_heavi_amp); - Para_Json::set_json_value(Para_Json::td_heavi_amp,&td_heavi_amp); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::td_heavi_amp,&td_heavi_amp); +#endif } // else if (strcmp("td_hhg_amp1", word) == 0) // { @@ -2099,91 +2566,124 @@ bool Input::Read(const std::string &fn) else if (strcmp("vdw_method", word) == 0) { read_value(ifs, vdw_method); - Para_Json::set_json_value(Para_Json::vdw_method,&vdw_method); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::vdw_method,&vdw_method); +#endif } else if (strcmp("vdw_s6", word) == 0) { read_value(ifs, vdw_s6); - Para_Json::set_json_value(Para_Json::vdw_s6,&vdw_s6); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::vdw_s6,&vdw_s6); +#endif } else if (strcmp("vdw_s8", word) == 0) { read_value(ifs, vdw_s8); - Para_Json::set_json_value(Para_Json::vdw_s8,&vdw_s8); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::vdw_s8,&vdw_s8); +#endif } else if (strcmp("vdw_a1", word) == 0) { read_value(ifs, vdw_a1); - Para_Json::set_json_value(Para_Json::vdw_a1,&vdw_a1); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::vdw_a1,&vdw_a1); +#endif } else if (strcmp("vdw_a2", word) == 0) { read_value(ifs, vdw_a2); - Para_Json::set_json_value(Para_Json::vdw_a2,&vdw_a2); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::vdw_a2,&vdw_a2); +#endif } else if (strcmp("vdw_d", word) == 0) { read_value(ifs, vdw_d); - Para_Json::set_json_value(Para_Json::vdw_d,&vdw_d); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::vdw_d,&vdw_d); +#endif } else if (strcmp("vdw_abc", word) == 0) { read_bool(ifs, vdw_abc); - Para_Json::set_json_value(Para_Json::vdw_abc,&vdw_abc); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::vdw_abc,&vdw_abc); +#endif } else if (strcmp("vdw_cutoff_radius", word) == 0) { read_value(ifs, vdw_cutoff_radius); - Para_Json::set_json_value(Para_Json::vdw_cutoff_radius,&vdw_cutoff_radius); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::vdw_cutoff_radius,&vdw_cutoff_radius); +#endif } else if (strcmp("vdw_radius_unit", word) == 0) { read_value(ifs, vdw_radius_unit); - Para_Json::set_json_value(Para_Json::vdw_radius_unit,&vdw_radius_unit); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::vdw_radius_unit,&vdw_radius_unit); +#endif } else if (strcmp("vdw_cn_thr", word) == 0) { read_value(ifs, vdw_cn_thr); - Para_Json::set_json_value(Para_Json::vdw_cn_thr,&vdw_cn_thr); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::vdw_cn_thr,&vdw_cn_thr); +#endif } else if (strcmp("vdw_cn_thr_unit", word) == 0) { read_value(ifs, vdw_cn_thr_unit); - Para_Json::set_json_value(Para_Json::vdw_cn_thr_unit,&vdw_cn_thr_unit); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::vdw_cn_thr_unit,&vdw_cn_thr_unit); +#endif } else if (strcmp("vdw_c6_file", word) == 0) { read_value(ifs, vdw_C6_file); - Para_Json::set_json_value(Para_Json::vdw_C6_file,&vdw_C6_file); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::vdw_C6_file,&vdw_C6_file); +#endif } else if (strcmp("vdw_c6_unit", word) == 0) { read_value(ifs, vdw_C6_unit); - Para_Json::set_json_value(Para_Json::vdw_C6_unit,&vdw_C6_unit); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::vdw_C6_unit,&vdw_C6_unit); +#endif } else if (strcmp("vdw_r0_file", word) == 0) { read_value(ifs, vdw_R0_file); - Para_Json::set_json_value(Para_Json::vdw_R0_file,&vdw_R0_file); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::vdw_R0_file,&vdw_R0_file); +#endif } else if (strcmp("vdw_r0_unit", word) == 0) { read_value(ifs, vdw_R0_unit); - Para_Json::set_json_value(Para_Json::vdw_R0_unit,&vdw_R0_unit); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::vdw_R0_unit,&vdw_R0_unit); +#endif } else if (strcmp("vdw_cutoff_type", word) == 0) { read_value(ifs, vdw_cutoff_type); - Para_Json::set_json_value(Para_Json::vdw_cutoff_type,&vdw_cutoff_type); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::vdw_cutoff_type,&vdw_cutoff_type); +#endif } else if (strcmp("vdw_cutoff_period", word) == 0) { ifs >> vdw_cutoff_period.x >> vdw_cutoff_period.y; read_value(ifs, vdw_cutoff_period.z); - +#ifdef __RAPIDJSON Para_Json::vdw_cutoff_period.PushBack(vdw_cutoff_period.x,Para_Json::doc.GetAllocator()); Para_Json::vdw_cutoff_period.PushBack(vdw_cutoff_period.y,Para_Json::doc.GetAllocator()); Para_Json::vdw_cutoff_period.PushBack(vdw_cutoff_period.z,Para_Json::doc.GetAllocator()); +#endif } //-------------------------------------------------------- // restart Peize Lin 2020-04-04 @@ -2191,28 +2691,38 @@ bool Input::Read(const std::string &fn) else if (strcmp("restart_save", word) == 0) { read_bool(ifs, restart_save); - Para_Json::set_json_value(Para_Json::vdw_cutoff_type,&vdw_cutoff_type); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::vdw_cutoff_type,&vdw_cutoff_type); +#endif } else if (strcmp("restart_load", word) == 0) { read_bool(ifs, restart_load); - Para_Json::set_json_value(Para_Json::vdw_cutoff_type,&vdw_cutoff_type); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::vdw_cutoff_type,&vdw_cutoff_type); +#endif } else if (strcmp("ocp", word) == 0) { read_bool(ifs, ocp); - Para_Json::set_json_value(Para_Json::vdw_cutoff_type,&vdw_cutoff_type); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::vdw_cutoff_type,&vdw_cutoff_type); +#endif } else if (strcmp("ocp_set", word) == 0) { getline(ifs, ocp_set); - Para_Json::set_json_value(Para_Json::vdw_cutoff_type,&vdw_cutoff_type); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::vdw_cutoff_type,&vdw_cutoff_type); +#endif // ifs.ignore(150, '\n'); } else if (strcmp("out_mul", word) == 0) { read_bool(ifs, out_mul); - Para_Json::set_json_value(Para_Json::vdw_cutoff_type,&vdw_cutoff_type); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::vdw_cutoff_type,&vdw_cutoff_type); +#endif } // qifeng add 2019/9/10 //---------------------------------------------------------- // exx @@ -2221,143 +2731,199 @@ bool Input::Read(const std::string &fn) else if (strcmp("exx_hybrid_alpha", word) == 0) { read_value(ifs, exx_hybrid_alpha); - Para_Json::set_json_value(Para_Json::exx_hybrid_alpha,&exx_hybrid_alpha); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::exx_hybrid_alpha,&exx_hybrid_alpha); +#endif } else if (strcmp("exx_hse_omega", word) == 0) { read_value(ifs, exx_hse_omega); - Para_Json::set_json_value(Para_Json::exx_hse_omega,&exx_hse_omega); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::exx_hse_omega,&exx_hse_omega); +#endif } else if (strcmp("exx_separate_loop", word) == 0) { read_bool(ifs, exx_separate_loop); - Para_Json::set_json_value(Para_Json::exx_separate_loop,&exx_separate_loop); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::exx_separate_loop,&exx_separate_loop); +#endif } else if (strcmp("exx_hybrid_step", word) == 0) { read_value(ifs, exx_hybrid_step); - Para_Json::set_json_value(Para_Json::exx_hybrid_step,&exx_hybrid_step); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::exx_hybrid_step,&exx_hybrid_step); +#endif } else if (strcmp("exx_mixing_beta", word) == 0) { read_value(ifs, exx_mixing_beta); - Para_Json::set_json_value(Para_Json::vdw_cutoff_type,&vdw_cutoff_type); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::vdw_cutoff_type,&vdw_cutoff_type); +#endif } else if (strcmp("exx_lambda", word) == 0) { read_value(ifs, exx_lambda); - Para_Json::set_json_value(Para_Json::vdw_cutoff_type,&vdw_cutoff_type); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::vdw_cutoff_type,&vdw_cutoff_type); +#endif } else if (strcmp("exx_real_number", word) == 0) { read_value(ifs, exx_real_number); // printf("exx_real_number = %s\n",exx_real_number.c_str()); - Para_Json::set_json_value(Para_Json::exx_real_number,&exx_real_number); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::exx_real_number,&exx_real_number); +#endif } else if (strcmp("exx_pca_threshold", word) == 0) { read_value(ifs, exx_pca_threshold); - Para_Json::set_json_value(Para_Json::exx_pca_threshold,&exx_pca_threshold); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::exx_pca_threshold,&exx_pca_threshold); +#endif } else if (strcmp("exx_c_threshold", word) == 0) { read_value(ifs, exx_c_threshold); - Para_Json::set_json_value(Para_Json::exx_c_threshold,&exx_c_threshold); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::exx_c_threshold,&exx_c_threshold); +#endif } else if (strcmp("exx_v_threshold", word) == 0) { read_value(ifs, exx_v_threshold); - Para_Json::set_json_value(Para_Json::exx_v_threshold,&exx_v_threshold); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::exx_v_threshold,&exx_v_threshold); +#endif } else if (strcmp("exx_dm_threshold", word) == 0) { read_value(ifs, exx_dm_threshold); - Para_Json::set_json_value(Para_Json::exx_dm_threshold,&exx_dm_threshold); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::exx_dm_threshold,&exx_dm_threshold); +#endif } else if (strcmp("exx_schwarz_threshold", word) == 0) { read_value(ifs, exx_schwarz_threshold); - Para_Json::set_json_value(Para_Json::exx_schwarz_threshold,&exx_schwarz_threshold); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::exx_schwarz_threshold,&exx_schwarz_threshold); +#endif } else if (strcmp("exx_cauchy_threshold", word) == 0) { read_value(ifs, exx_cauchy_threshold); - Para_Json::set_json_value(Para_Json::exx_cauchy_threshold,&exx_cauchy_threshold); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::exx_cauchy_threshold,&exx_cauchy_threshold); +#endif } else if (strcmp("exx_c_grad_threshold", word) == 0) { read_value(ifs, exx_c_grad_threshold); - Para_Json::set_json_value(Para_Json::exx_c_grad_threshold,&exx_c_grad_threshold); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::exx_c_grad_threshold,&exx_c_grad_threshold); +#endif } else if (strcmp("exx_v_grad_threshold", word) == 0) { read_value(ifs, exx_v_grad_threshold); - Para_Json::set_json_value(Para_Json::exx_v_grad_threshold,&exx_v_grad_threshold); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::exx_v_grad_threshold,&exx_v_grad_threshold); +#endif } else if (strcmp("exx_cauchy_force_threshold", word) == 0) { read_value(ifs, exx_cauchy_force_threshold); - Para_Json::set_json_value(Para_Json::exx_cauchy_force_threshold,&exx_cauchy_force_threshold); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::exx_cauchy_force_threshold,&exx_cauchy_force_threshold); +#endif } else if (strcmp("exx_cauchy_stress_threshold", word) == 0) { read_value(ifs, exx_cauchy_stress_threshold); - Para_Json::set_json_value(Para_Json::exx_cauchy_stress_threshold,&exx_cauchy_stress_threshold); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::exx_cauchy_stress_threshold,&exx_cauchy_stress_threshold); +#endif } else if (strcmp("exx_ccp_threshold", word) == 0) { read_value(ifs, exx_ccp_threshold); - Para_Json::set_json_value(Para_Json::exx_ccp_threshold,&exx_ccp_threshold); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::exx_ccp_threshold,&exx_ccp_threshold); +#endif } else if (strcmp("exx_ccp_rmesh_times", word) == 0) { read_value(ifs, exx_ccp_rmesh_times); - Para_Json::set_json_value(Para_Json::exx_ccp_rmesh_times,&exx_ccp_rmesh_times); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::exx_ccp_rmesh_times,&exx_ccp_rmesh_times); +#endif } else if (strcmp("exx_distribute_type", word) == 0) { read_value(ifs, exx_distribute_type); - Para_Json::set_json_value(Para_Json::exx_distribute_type,&exx_distribute_type); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::exx_distribute_type,&exx_distribute_type); +#endif } else if (strcmp("exx_opt_orb_lmax", word) == 0) { read_value(ifs, exx_opt_orb_lmax); - Para_Json::set_json_value(Para_Json::exx_opt_orb_lmax,&exx_opt_orb_lmax); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::exx_opt_orb_lmax,&exx_opt_orb_lmax); +#endif } else if (strcmp("exx_opt_orb_ecut", word) == 0) { read_value(ifs, exx_opt_orb_ecut); - Para_Json::set_json_value(Para_Json::exx_opt_orb_ecut,&exx_opt_orb_ecut); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::exx_opt_orb_ecut,&exx_opt_orb_ecut); +#endif } else if (strcmp("exx_opt_orb_tolerence", word) == 0) { read_value(ifs, exx_opt_orb_tolerence); - Para_Json::set_json_value(Para_Json::exx_opt_orb_tolerence,&exx_opt_orb_tolerence); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::exx_opt_orb_tolerence,&exx_opt_orb_tolerence); +#endif } else if (strcmp("noncolin", word) == 0) { read_bool(ifs, noncolin); - Para_Json::set_json_value(Para_Json::noncolin,&noncolin); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::noncolin,&noncolin); +#endif } else if (strcmp("lspinorb", word) == 0) { read_bool(ifs, lspinorb); - Para_Json::set_json_value(Para_Json::lspinorb,&lspinorb); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::lspinorb,&lspinorb); +#endif } else if (strcmp("soc_lambda", word) == 0) { read_value(ifs, soc_lambda); - Para_Json::set_json_value(Para_Json::soc_lambda,&soc_lambda); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::soc_lambda,&soc_lambda); +#endif } else if (strcmp("cell_factor", word) == 0) { read_value(ifs, cell_factor); - Para_Json::set_json_value(Para_Json::cell_factor,&cell_factor); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::cell_factor,&cell_factor); +#endif } else if (strcmp("test_skip_ewald", word) == 0) { read_bool(ifs, test_skip_ewald); - Para_Json::set_json_value(Para_Json::test_skip_ewald,&test_skip_ewald); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::test_skip_ewald,&test_skip_ewald); +#endif } //-------------- //---------------------------------------------------------------------------------- @@ -2366,7 +2932,7 @@ bool Input::Read(const std::string &fn) else if (strcmp("dft_plus_u", word) == 0) { read_bool(ifs, dft_plus_u); - //Para_Json::set_json_value(Para_Json::dft_plus_u,&dft_plus_u); + } else if (strcmp("yukawa_potential", word) == 0) ifs.ignore(150, '\n'); @@ -2384,7 +2950,7 @@ bool Input::Read(const std::string &fn) else if (strcmp("dft_plus_dmft", word) == 0) { read_bool(ifs, dft_plus_dmft); - //Para_Json::set_json_value(Para_Json::dft_plus_dmft,&dft_plus_dmft); + } //---------------------------------------------------------------------------------- // Rong Shi added for RPA @@ -2392,7 +2958,9 @@ bool Input::Read(const std::string &fn) else if (strcmp("rpa", word) == 0) { read_bool(ifs, rpa); - Para_Json::set_json_value(Para_Json::rpa,&rpa); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::rpa,&rpa); +#endif if (rpa) GlobalV::rpa_setorb = true; } @@ -2402,27 +2970,37 @@ bool Input::Read(const std::string &fn) else if (strcmp("imp_sol", word) == 0) { read_bool(ifs, imp_sol); - Para_Json::set_json_value(Para_Json::imp_sol,&imp_sol); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::imp_sol,&imp_sol); +#endif } else if (strcmp("eb_k", word) == 0) { read_value(ifs, eb_k); - Para_Json::set_json_value(Para_Json::eb_k,&eb_k); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::eb_k,&eb_k); +#endif } else if (strcmp("tau", word) == 0) { read_value(ifs, tau); - Para_Json::set_json_value(Para_Json::tau,&tau); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::tau,&tau); +#endif } else if (strcmp("sigma_k", word) == 0) { read_value(ifs, sigma_k); - Para_Json::set_json_value(Para_Json::sigma_k,&sigma_k); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::sigma_k,&sigma_k); +#endif } else if (strcmp("nc_k", word) == 0) { read_value(ifs, nc_k); - Para_Json::set_json_value(Para_Json::nc_k,&nc_k); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::nc_k,&nc_k); +#endif } //---------------------------------------------------------------------------------- // OFDFT sunliang added on 2022-05-05 @@ -2430,137 +3008,191 @@ bool Input::Read(const std::string &fn) else if (strcmp("of_kinetic", word) == 0) { read_value(ifs, of_kinetic); - Para_Json::set_json_value(Para_Json::of_kinetic,&of_kinetic); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::of_kinetic,&of_kinetic); +#endif } else if (strcmp("of_method", word) == 0) { read_value(ifs, of_method); - Para_Json::set_json_value(Para_Json::of_method,&of_method); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::of_method,&of_method); +#endif } else if (strcmp("of_conv", word) == 0) { read_value(ifs, of_conv); - Para_Json::set_json_value(Para_Json::of_conv,&of_conv); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::of_conv,&of_conv); +#endif } else if (strcmp("of_tole", word) == 0) { read_value(ifs, of_tole); - Para_Json::set_json_value(Para_Json::of_tole,&of_tole); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::of_tole,&of_tole); +#endif } else if (strcmp("of_tolp", word) == 0) { read_value(ifs, of_tolp); - Para_Json::set_json_value(Para_Json::of_tolp,&of_tolp); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::of_tolp,&of_tolp); +#endif } else if (strcmp("of_tf_weight", word) == 0) { read_value(ifs, of_tf_weight); - Para_Json::set_json_value(Para_Json::of_tf_weight,&of_tf_weight); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::of_tf_weight,&of_tf_weight); +#endif } else if (strcmp("of_vw_weight", word) == 0) { read_value(ifs, of_vw_weight); - Para_Json::set_json_value(Para_Json::of_vw_weight,&of_vw_weight); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::of_vw_weight,&of_vw_weight); +#endif } else if (strcmp("of_wt_alpha", word) == 0) { read_value(ifs, of_wt_alpha); - Para_Json::set_json_value(Para_Json::of_wt_alpha,&of_wt_alpha); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::of_wt_alpha,&of_wt_alpha); +#endif } else if (strcmp("of_wt_beta", word) == 0) { read_value(ifs, of_wt_beta); - Para_Json::set_json_value(Para_Json::of_wt_beta,&of_wt_beta); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::of_wt_beta,&of_wt_beta); +#endif } else if (strcmp("of_wt_rho0", word) == 0) { read_value(ifs, of_wt_rho0); - Para_Json::set_json_value(Para_Json::of_wt_rho0,&of_wt_rho0); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::of_wt_rho0,&of_wt_rho0); +#endif } else if (strcmp("of_hold_rho0", word) == 0) { read_bool(ifs, of_hold_rho0); - Para_Json::set_json_value(Para_Json::of_hold_rho0,&of_hold_rho0); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::of_hold_rho0,&of_hold_rho0); +#endif } else if (strcmp("of_lkt_a", word) == 0) { read_value(ifs, of_lkt_a); - Para_Json::set_json_value(Para_Json::of_lkt_a,&of_lkt_a); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::of_lkt_a,&of_lkt_a); +#endif } else if (strcmp("of_full_pw", word) == 0) { read_bool(ifs, of_full_pw); - Para_Json::set_json_value(Para_Json::of_full_pw,&of_full_pw); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::of_full_pw,&of_full_pw); +#endif } else if (strcmp("of_full_pw_dim", word) == 0) { read_value(ifs, of_full_pw_dim); - Para_Json::set_json_value(Para_Json::of_full_pw_dim,&of_full_pw_dim); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::of_full_pw_dim,&of_full_pw_dim); +#endif } else if (strcmp("of_read_kernel", word) == 0) { read_bool(ifs, of_read_kernel); - Para_Json::set_json_value(Para_Json::of_read_kernel,&of_read_kernel); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::of_read_kernel,&of_read_kernel); +#endif } else if (strcmp("of_kernel_file", word) == 0) { read_value(ifs, of_kernel_file); - Para_Json::set_json_value(Para_Json::of_kernel_file,&of_kernel_file); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::of_kernel_file,&of_kernel_file); +#endif } else if (strcmp("bessel_nao_smooth", word) == 0) { read_value(ifs, bessel_nao_smooth); - Para_Json::set_json_value(Para_Json::bessel_nao_smooth,&bessel_nao_smooth); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::bessel_nao_smooth,&bessel_nao_smooth); +#endif } else if (strcmp("bessel_nao_sigma", word) == 0) { read_value(ifs, bessel_nao_sigma); - Para_Json::set_json_value(Para_Json::bessel_nao_sigma,&bessel_nao_sigma); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::bessel_nao_sigma,&bessel_nao_sigma); +#endif } else if (strcmp("bessel_nao_ecut", word) == 0) { read_value(ifs, bessel_nao_ecut); - Para_Json::set_json_value(Para_Json::bessel_nao_ecut,&bessel_nao_ecut); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::bessel_nao_ecut,&bessel_nao_ecut); +#endif } else if (strcmp("bessel_nao_rcut", word) == 0) { read_value(ifs, bessel_nao_rcut); - Para_Json::set_json_value(Para_Json::bessel_nao_rcut,&bessel_nao_rcut); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::bessel_nao_rcut,&bessel_nao_rcut); +#endif } else if (strcmp("bessel_nao_tolerence", word) == 0) { read_value(ifs, bessel_nao_tolerence); - Para_Json::set_json_value(Para_Json::bessel_nao_tolerence,&bessel_nao_tolerence); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::bessel_nao_tolerence,&bessel_nao_tolerence); +#endif } else if (strcmp("bessel_descriptor_lmax", word) == 0) { read_value(ifs, bessel_descriptor_lmax); - Para_Json::set_json_value(Para_Json::bessel_descriptor_lmax,&bessel_descriptor_lmax); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::bessel_descriptor_lmax,&bessel_descriptor_lmax); +#endif } else if (strcmp("bessel_descriptor_smooth", word) == 0) { read_value(ifs, bessel_descriptor_smooth); - Para_Json::set_json_value(Para_Json::bessel_descriptor_smooth,&bessel_descriptor_smooth); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::bessel_descriptor_smooth,&bessel_descriptor_smooth); +#endif } else if (strcmp("bessel_descriptor_sigma", word) == 0) { read_value(ifs, bessel_descriptor_sigma); - Para_Json::set_json_value(Para_Json::bessel_descriptor_sigma,&bessel_descriptor_sigma); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::bessel_descriptor_sigma,&bessel_descriptor_sigma); +#endif } else if (strcmp("bessel_descriptor_ecut", word) == 0) { read_value(ifs, bessel_descriptor_ecut); - Para_Json::set_json_value(Para_Json::bessel_descriptor_ecut,&bessel_descriptor_ecut); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::bessel_descriptor_ecut,&bessel_descriptor_ecut); +#endif } else if (strcmp("bessel_descriptor_rcut", word) == 0) { read_value(ifs, bessel_descriptor_rcut); - Para_Json::set_json_value(Para_Json::bessel_descriptor_rcut,&bessel_descriptor_rcut); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::bessel_descriptor_rcut,&bessel_descriptor_rcut); +#endif } else if (strcmp("bessel_descriptor_tolerence", word) == 0) { read_value(ifs, bessel_descriptor_tolerence); - Para_Json::set_json_value(Para_Json::bessel_descriptor_tolerence,&bessel_descriptor_tolerence); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::bessel_descriptor_tolerence,&bessel_descriptor_tolerence); +#endif } //---------------------------------------------------------------------------------- // device control denghui added on 2022-11-05 @@ -2568,14 +3200,16 @@ bool Input::Read(const std::string &fn) else if (strcmp("device", word) == 0) { read_value(ifs, device); - Para_Json::set_json_value(Para_Json::device,&device); +#ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::device,&device); +#endif } //---------------------------------------------------------------------------------- // precision control denghui added on 2023-01-01 //---------------------------------------------------------------------------------- else if (strcmp("precision", word) == 0) { read_value(ifs, precision); - //Para_Json::set_json_value(Para_Json::precision,&precision); + } //---------------------------------------------------------------------------------- // Deltaspin @@ -2701,19 +3335,25 @@ bool Input::Read(const std::string &fn) if (strcmp("yukawa_potential", word) == 0) { read_bool(ifs, yukawa_potential); - Para_Json::set_json_value(Para_Json::yukawa_potential,&yukawa_potential); + #ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::yukawa_potential,&yukawa_potential); +#endif } else if (strcmp("yukawa_lambda", word) == 0) { ifs >> yukawa_lambda; - Para_Json::set_json_value(Para_Json::yukawa_lambda,&yukawa_lambda); + #ifdef __RAPIDJSON + Para_Json::set_json_value(Para_Json::yukawa_lambda,&yukawa_lambda); +#endif } else if (strcmp("hubbard_u", word) == 0) { for (int i = 0; i < ntype; i++) { ifs >> hubbard_u[i]; +#ifdef __RAPIDJSON Para_Json::hubbard_u.PushBack(hubbard_u[i],Para_Json::doc.GetAllocator()); +#endif hubbard_u[i] /= ModuleBase::Ry_to_eV; } } @@ -2722,7 +3362,9 @@ bool Input::Read(const std::string &fn) for (int i = 0; i < ntype; i++) { ifs >> orbital_corr[i]; +#ifdef __RAPIDJSON Para_Json::orbital_corr.PushBack(orbital_corr[i],Para_Json::doc.GetAllocator()); +#endif } } else if (strcmp("omc", word) == 0) @@ -2797,7 +3439,9 @@ bool Input::Read(const std::string &fn) for (int i = 0; i < ntype; i++) { ifs >> hubbard_u[i]; +#ifdef __RAPIDJSON Para_Json::hubbard_u.PushBack(hubbard_u[i],Para_Json::doc.GetAllocator()); +#endif hubbard_u[i] /= ModuleBase::Ry_to_eV; } } @@ -2806,7 +3450,9 @@ bool Input::Read(const std::string &fn) for (int i = 0; i < ntype; i++) { ifs >> orbital_corr[i]; +#ifdef __RAPIDJSON Para_Json::orbital_corr.PushBack(orbital_corr[i],Para_Json::doc.GetAllocator()); +#endif } } else diff --git a/source/module_io/test/CMakeLists.txt b/source/module_io/test/CMakeLists.txt index 2b2a43c304..e371c0a3a2 100644 --- a/source/module_io/test/CMakeLists.txt +++ b/source/module_io/test/CMakeLists.txt @@ -143,11 +143,13 @@ AddTest( SOURCES csr_reader_test.cpp ../csr_reader.cpp ../file_reader.cpp ../sparse_matrix.cpp ) -AddTest( - TARGET io_para_json_test - LIBS ${math_libs} base device - SOURCES para_json_test.cpp ../input.cpp -) +if(ENABLE_RAPIDJSON) + AddTest( + TARGET io_para_json_test + LIBS ${math_libs} base device + SOURCES para_json_test.cpp ../input.cpp + ) +endif() AddTest( TARGET read_rhog_test diff --git a/source/module_io/test/para_json_test.cpp b/source/module_io/test/para_json_test.cpp index cc36a18238..2733d56fed 100644 --- a/source/module_io/test/para_json_test.cpp +++ b/source/module_io/test/para_json_test.cpp @@ -1,9 +1,14 @@ #include "gtest/gtest.h" #include "module_base/global_variable.h" +#ifdef __RAPIDJSON #include "module_base/para_json.h" +#endif #ifdef __MPI #include "mpi.h" #endif + + + #include #include "rapidjson/document.h" /************************************************ @@ -27,6 +32,7 @@ class ParaJsonTest : public ::testing::Test #ifdef __MPI +#ifdef __RAPIDJSON // check if a string is a valid JSON string bool isValidJSON(const std::string& jsonString) { rapidjson::Document document; @@ -68,7 +74,7 @@ TEST_F(ParaJsonTest,Init) } } - +#endif int main(int argc, char **argv) { @@ -78,7 +84,10 @@ int main(int argc, char **argv) MPI_Comm_size(MPI_COMM_WORLD,&GlobalV::NPROC); MPI_Comm_rank(MPI_COMM_WORLD,&GlobalV::MY_RANK); - int result = RUN_ALL_TESTS(); + int result; +#ifdef __RAPIDJSON + result = RUN_ALL_TESTS(); +#endif MPI_Finalize(); return result; } From 87e342850e13114eb14f291a738e66986cb1600a Mon Sep 17 00:00:00 2001 From: Peng Xingliang <91927439+pxlxingliang@users.noreply.github.com> Date: Thu, 18 Jan 2024 12:42:50 +0800 Subject: [PATCH 4/9] fix bug in installing rapidjson (#3513) --- CMakeLists.txt | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/CMakeLists.txt b/CMakeLists.txt index c6bb6610ba..9206182bc3 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -40,7 +40,7 @@ option(ENABLE_RAPIDJSON "Enable rapid-json usage." OFF) # enable json support if(ENABLE_RAPIDJSON) - find_package(RapidJSON REQUIRED) + 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) @@ -51,7 +51,7 @@ if(ENABLE_RAPIDJSON) GIT_SHALLOW TRUE GIT_PROGRESS TRUE ) - FetchContent_MakeAvailable(googletest) + FetchContent_MakeAvailable(rapidjson) endif() add_compile_definitions(__RAPIDJSON) include_directories(${RapidJSON_INCLUDE_PATH}) From fec977758df719b89c0314483f328488a33a3463 Mon Sep 17 00:00:00 2001 From: Peng Xingliang <91927439+pxlxingliang@users.noreply.github.com> Date: Thu, 18 Jan 2024 13:15:11 +0800 Subject: [PATCH 5/9] fix bug in CMakeLists (#3514) --- CMakeLists.txt | 1 + 1 file changed, 1 insertion(+) diff --git a/CMakeLists.txt b/CMakeLists.txt index 9206182bc3..4ce889b450 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -52,6 +52,7 @@ if(ENABLE_RAPIDJSON) GIT_PROGRESS TRUE ) FetchContent_MakeAvailable(rapidjson) + set(RapidJSON_INCLUDE_PATH "${CMAKE_CURRENT_BINARY_DIR}/_deps/rapidjson-src/include/") endif() add_compile_definitions(__RAPIDJSON) include_directories(${RapidJSON_INCLUDE_PATH}) From 0455d3201becbd05f7525885fefbd424283fa40c Mon Sep 17 00:00:00 2001 From: root Date: Fri, 19 Jan 2024 09:50:29 +0800 Subject: [PATCH 6/9] fix bug in CMakelists.txt --- CMakeLists.txt | 5 ++++- 1 file changed, 4 insertions(+), 1 deletion(-) diff --git a/CMakeLists.txt b/CMakeLists.txt index b5726b57c2..99a6fc2650 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -51,10 +51,13 @@ if(ENABLE_RAPIDJSON) 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 "${CMAKE_CURRENT_BINARY_DIR}/_deps/rapidjson-src/include/") + set(RapidJSON_INCLUDE_PATH "${rapidjson_SOURCE_DIR}/include") endif() add_compile_definitions(__RAPIDJSON) + add_definitions(-DRAPIDJSON_HAS_CXX11_NOEXCEPT=0) include_directories(${RapidJSON_INCLUDE_PATH}) endif() From 7cf0b6d2f81b9af6c74a5bdbb831b4ea97b8d199 Mon Sep 17 00:00:00 2001 From: root Date: Fri, 19 Jan 2024 10:36:56 +0800 Subject: [PATCH 7/9] remove adding dcolor/drank/dsize to json --- source/module_base/parallel_global.cpp | 8 -------- 1 file changed, 8 deletions(-) diff --git a/source/module_base/parallel_global.cpp b/source/module_base/parallel_global.cpp index e079fe55b1..3361d4b7f1 100644 --- a/source/module_base/parallel_global.cpp +++ b/source/module_base/parallel_global.cpp @@ -17,9 +17,6 @@ #include "module_base/global_function.h" #include "module_base/parallel_common.h" #include "module_base/parallel_reduce.h" -#ifdef __RAPIDJSON -#include "module_base/para_json.h" -#endif #include "version.h" #if defined __MPI @@ -97,11 +94,6 @@ void Parallel_Global::split_diag_world(const int &diag_np) GlobalV::DCOLOR=0; //mohan fix bug 2012-02-04 GlobalV::DRANK=0; GlobalV::DSIZE=1; -#endif -#ifdef __RAPIDJSON - Para_Json::set_json_value(Para_Json::drank,&GlobalV::DRANK); - Para_Json::set_json_value(Para_Json::dsize,&GlobalV::DSIZE); - Para_Json::set_json_value(Para_Json::dcolor,&GlobalV::DCOLOR); #endif return; } From adc9721015fa9de43b009d9f632ef22e1b2459df Mon Sep 17 00:00:00 2001 From: root Date: Fri, 19 Jan 2024 10:57:20 +0800 Subject: [PATCH 8/9] move test_para_json to module base --- source/module_base/test/CMakeLists.txt | 7 ++ source/module_base/test/para_json_test.cpp | 72 ++++++++++++++++ source/module_io/test/CMakeLists.txt | 8 -- source/module_io/test/para_json_test.cpp | 95 ---------------------- 4 files changed, 79 insertions(+), 103 deletions(-) create mode 100644 source/module_base/test/para_json_test.cpp delete mode 100644 source/module_io/test/para_json_test.cpp diff --git a/source/module_base/test/CMakeLists.txt b/source/module_base/test/CMakeLists.txt index 666152b476..185727ef93 100644 --- a/source/module_base/test/CMakeLists.txt +++ b/source/module_base/test/CMakeLists.txt @@ -217,3 +217,10 @@ AddTest( SOURCES assoc_laguerre_test.cpp ../assoc_laguerre.cpp ../tool_quit.cpp ../global_variable.cpp ../global_file.cpp ../global_function.cpp ../memory.cpp ../timer.cpp LIBS ${math_libs} formatter ) + +if(ENABLE_RAPIDJSON) + AddTest( + TARGET base_para_json_test + SOURCES para_json_test.cpp ../para_json.cpp + ) +endif() diff --git a/source/module_base/test/para_json_test.cpp b/source/module_base/test/para_json_test.cpp new file mode 100644 index 0000000000..8ffdb93fbc --- /dev/null +++ b/source/module_base/test/para_json_test.cpp @@ -0,0 +1,72 @@ +#include "module_base/para_json.h" +#include "gtest/gtest.h" +#ifdef __MPI +#include "mpi.h" +#endif + +#include +#include "rapidjson/document.h" +/************************************************ + * unit test of Input::ParaJson + ***********************************************/ + +/** + * - Tested Functions: + * - Init() + * - init json tree from input::Init and check if the json string is valid + */ + +#define private public +#include "module_io/input.h" + +class ParaJsonTest : public ::testing::Test +{ + protected: + std::string testString; +}; + +// check if a string is a valid JSON string +bool isValidJSON(const std::string& jsonString) +{ + rapidjson::Document document; + document.Parse(jsonString.c_str()); + + return !document.HasParseError(); +} + +TEST_F(ParaJsonTest, Init) +{ + std::string input_file = "./support/INPUT"; + Input input_tmp; + EXPECT_NO_THROW(input_tmp.Init(input_file)); + + // int status = system("rm -r ./OUT.autotest/"); + // EXPECT_EQ(status,0); + // Para_Json::Init_json_abacus_readinInfo(); + Para_Json::Init_json_abacus_generalInfo(); + Para_Json::Init_json_abacus(); + Para_Json::Finish_json_tree(); + rapidjson::StringBuffer buffer; + rapidjson::Writer writer(buffer); + Para_Json::doc.Accept(writer); + std::string json = buffer.GetString(); + printf("%s\n", json.c_str()); + EXPECT_EQ(isValidJSON(json), true); +} + +int main(int argc, char** argv) +{ +#ifdef __MPI + MPI_Init(&argc, &argv); + MPI_Comm_size(MPI_COMM_WORLD, &GlobalV::NPROC); + MPI_Comm_rank(MPI_COMM_WORLD, &GlobalV::MY_RANK); +#endif + testing::InitGoogleTest(&argc, argv); + int result; + result = RUN_ALL_TESTS(); +#ifdef __MPI + MPI_Finalize(); +#endif + return result; +} +#undef private diff --git a/source/module_io/test/CMakeLists.txt b/source/module_io/test/CMakeLists.txt index 95efbd95a9..aee5e4b47d 100644 --- a/source/module_io/test/CMakeLists.txt +++ b/source/module_io/test/CMakeLists.txt @@ -142,14 +142,6 @@ AddTest( SOURCES csr_reader_test.cpp ../csr_reader.cpp ../file_reader.cpp ../sparse_matrix.cpp ) -if(ENABLE_RAPIDJSON) - AddTest( - TARGET io_para_json_test - LIBS ${math_libs} base device - SOURCES para_json_test.cpp ../input.cpp - ) -endif() - AddTest( TARGET read_rhog_test LIBS ${math_libs} base device planewave diff --git a/source/module_io/test/para_json_test.cpp b/source/module_io/test/para_json_test.cpp deleted file mode 100644 index 2733d56fed..0000000000 --- a/source/module_io/test/para_json_test.cpp +++ /dev/null @@ -1,95 +0,0 @@ -#include "gtest/gtest.h" -#include "module_base/global_variable.h" -#ifdef __RAPIDJSON -#include "module_base/para_json.h" -#endif -#ifdef __MPI -#include "mpi.h" -#endif - - - -#include -#include "rapidjson/document.h" -/************************************************ - * unit test of Input::ParaJson - ***********************************************/ - -/** - * - Tested Functions: - * - Init() - * - init json tree from input::Init and check if the json string is valid - */ - -#define private public -#include "module_io/input.h" - -class ParaJsonTest : public ::testing::Test -{ -protected: - std::string testString; -}; - -#ifdef __MPI - -#ifdef __RAPIDJSON -// check if a string is a valid JSON string -bool isValidJSON(const std::string& jsonString) { - rapidjson::Document document; - document.Parse(jsonString.c_str()); - - return !document.HasParseError(); -} - - - -TEST_F(ParaJsonTest,Init) -{ - std::string input_file = "./support/INPUT"; - Input input_tmp; - EXPECT_NO_THROW(input_tmp.Init(input_file)); - - - if(GlobalV::MY_RANK==0) - { - - // int status = system("rm -r ./OUT.autotest/"); - // EXPECT_EQ(status,0); - Para_Json::Init_json_abacus_readinInfo(); - Para_Json::Init_json_abacus_generalInfo(); - Para_Json::Init_json_abacus(); - Para_Json::Finish_json_tree(); - - - rapidjson::StringBuffer buffer; - rapidjson::Writer writer(buffer); - Para_Json::doc.Accept(writer); - - - std::string json = buffer.GetString(); - printf("%s\n",json.c_str()); - - EXPECT_EQ(isValidJSON(json),true); - - } -} - -#endif - -int main(int argc, char **argv) -{ - MPI_Init(&argc, &argv); - testing::InitGoogleTest(&argc, argv); - - MPI_Comm_size(MPI_COMM_WORLD,&GlobalV::NPROC); - MPI_Comm_rank(MPI_COMM_WORLD,&GlobalV::MY_RANK); - - int result; -#ifdef __RAPIDJSON - result = RUN_ALL_TESTS(); -#endif - MPI_Finalize(); - return result; -} -#endif -#undef private From a9e785bf0f52f9ba14bd2175c38d8636ea26eda0 Mon Sep 17 00:00:00 2001 From: root Date: Fri, 19 Jan 2024 11:14:09 +0800 Subject: [PATCH 9/9] fix test --- source/module_base/test/para_json_test.cpp | 12 ++++-------- 1 file changed, 4 insertions(+), 8 deletions(-) diff --git a/source/module_base/test/para_json_test.cpp b/source/module_base/test/para_json_test.cpp index 8ffdb93fbc..3ce6ecce49 100644 --- a/source/module_base/test/para_json_test.cpp +++ b/source/module_base/test/para_json_test.cpp @@ -16,9 +16,6 @@ * - init json tree from input::Init and check if the json string is valid */ -#define private public -#include "module_io/input.h" - class ParaJsonTest : public ::testing::Test { protected: @@ -36,9 +33,9 @@ bool isValidJSON(const std::string& jsonString) TEST_F(ParaJsonTest, Init) { - std::string input_file = "./support/INPUT"; - Input input_tmp; - EXPECT_NO_THROW(input_tmp.Init(input_file)); + //std::string input_file = "./support/INPUT"; + //Input input_tmp; + //EXPECT_NO_THROW(input_tmp.Init(input_file)); // int status = system("rm -r ./OUT.autotest/"); // EXPECT_EQ(status,0); @@ -50,7 +47,6 @@ TEST_F(ParaJsonTest, Init) rapidjson::Writer writer(buffer); Para_Json::doc.Accept(writer); std::string json = buffer.GetString(); - printf("%s\n", json.c_str()); EXPECT_EQ(isValidJSON(json), true); } @@ -69,4 +65,4 @@ int main(int argc, char** argv) #endif return result; } -#undef private +